============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 8 0.840 -8.651 -14.101 11.689 -99.200 -91.000 TYR 15 0.840 -5.017 -16.858 1.680 -99.200 -91.000 TYR 17 0.840 -8.073 -19.585 7.790 -99.200 -91.000 PHE 25 1.000 -6.730 -22.775 -2.279 -99.200 -91.000 PHE 34 1.000 -5.908 -16.381 11.767 -99.200 -91.000 PHE 41 1.000 -2.071 -20.796 8.013 -99.200 -91.000 PHE 53 1.000 -2.156 -15.367 7.457 -99.200 -91.000 PHE 63 1.000 -32.347 -11.777 8.155 -99.200 -91.000 TYR 69 0.840 -20.617 8.454 17.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dx8A11 MET 1 HA -0.01 -0.06 0.18 -0.75 4.52 3.87 1dx8A11 MET 1 HB2 -0.01 -0.01 0.06 -0.04 2.15 2.14 1dx8A11 MET 1 HB3 -0.01 0.01 -0.07 -0.04 2.03 1.92 1dx8A11 MET 1 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.59 1dx8A11 MET 1 HG3 -0.01 -0.00 0.01 -0.04 2.56 2.52 1dx8A11 MET 1 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 1dx8A11 GLU 2 H -0.00 0.10 0.09 -0.55 8.60 8.24 1dx8A11 GLU 2 HA -0.00 0.10 0.55 -0.75 4.29 4.18 1dx8A11 GLU 2 HB2 0.01 -0.01 0.20 -0.04 2.09 2.24 1dx8A11 GLU 2 HB3 0.01 0.01 0.23 -0.04 1.99 2.20 1dx8A11 GLU 2 HG2 0.01 0.20 0.11 -0.04 2.34 2.61 1dx8A11 GLU 2 HG3 0.01 -0.25 -0.01 -0.04 2.34 2.05 1dx8A11 ILE 3 H -0.01 0.71 0.33 -0.55 8.25 8.73 1dx8A11 ILE 3 HA -0.01 -0.01 0.82 -0.75 4.18 4.22 1dx8A11 ILE 3 HB -0.02 -0.05 0.03 -0.04 1.89 1.81 1dx8A11 ILE 3 HG12 -0.02 0.21 0.03 -0.04 1.49 1.68 1dx8A11 ILE 3 HG13 -0.03 -0.03 0.21 -0.04 1.21 1.32 1dx8A11 ILE 3 HG23 -0.01 0.01 -0.34 -0.04 0.93 0.55 1dx8A11 ILE 3 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 1dx8A11 ASP 4 H -0.00 -0.01 0.20 -0.55 8.40 8.03 1dx8A11 ASP 4 HA -0.04 0.32 0.72 -0.75 4.63 4.88 1dx8A11 ASP 4 HB2 -0.01 0.17 -0.35 -0.04 2.71 2.48 1dx8A11 ASP 4 HB3 -0.00 -0.02 -0.11 -0.04 2.70 2.53 1dx8A11 GLU 5 H 0.00 0.04 0.17 -0.55 8.60 8.27 1dx8A11 GLU 5 HA 0.03 0.15 0.54 -0.75 4.29 4.25 1dx8A11 GLU 5 HB2 0.02 0.01 0.19 -0.04 2.09 2.27 1dx8A11 GLU 5 HB3 0.01 0.04 0.16 -0.04 1.99 2.16 1dx8A11 GLU 5 HG2 0.01 0.02 0.16 -0.04 2.34 2.48 1dx8A11 GLU 5 HG3 0.02 -0.03 0.10 -0.04 2.34 2.39 1dx8A11 GLY 6 H 0.05 0.61 0.05 -0.55 8.43 8.60 1dx8A11 GLY 6 HA2 0.21 -0.05 0.38 -0.51 4.01 4.04 1dx8A11 GLY 6 HA3 0.21 0.03 0.27 -0.51 4.01 4.02 1dx8A11 LYS 7 H 0.03 -0.06 -0.76 -0.55 8.42 7.08 1dx8A11 LYS 7 HA 0.19 0.33 0.68 -0.75 4.32 4.76 1dx8A11 LYS 7 HB2 0.02 -0.11 -0.04 -0.04 1.87 1.69 1dx8A11 LYS 7 HB3 -0.02 0.03 -0.03 -0.04 1.79 1.73 1dx8A11 LYS 7 HG2 -0.00 -0.00 -0.15 -0.04 1.46 1.26 1dx8A11 LYS 7 HG3 0.06 0.23 -0.00 -0.04 1.46 1.71 1dx8A11 LYS 7 HD2 -0.02 0.02 -0.10 -0.04 1.69 1.55 1dx8A11 LYS 7 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.60 1dx8A11 LYS 7 HE2 -0.01 -0.12 0.01 -0.04 2.99 2.84 1dx8A11 LYS 7 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.92 1dx8A11 TYR 8 H 0.40 0.40 0.27 -0.55 8.29 8.81 1dx8A11 TYR 8 HA -0.09 0.18 0.76 -0.75 4.56 4.66 1dx8A11 TYR 8 HB2 -0.02 -0.05 0.03 -0.04 3.06 2.98 1dx8A11 TYR 8 HB3 -0.28 -0.01 -0.26 -0.04 2.98 2.40 1dx8A11 TYR 8 HD2 -0.39 0.15 -0.50 -0.04 7.15 6.37 1dx8A11 TYR 8 HE2 -0.06 -0.01 -0.10 -0.04 6.85 6.64 1dx8A11 GLU 9 H -0.00 0.94 0.22 -0.55 8.60 9.22 1dx8A11 GLU 9 HA 0.07 0.37 1.09 -0.75 4.29 5.06 1dx8A11 GLU 9 HB2 -0.02 -0.02 -0.12 -0.04 2.09 1.89 1dx8A11 GLU 9 HB3 -0.03 0.10 0.13 -0.04 1.99 2.15 1dx8A11 GLU 9 HG2 -0.02 0.03 -0.15 -0.04 2.34 2.16 1dx8A11 GLU 9 HG3 -0.03 0.00 -0.11 -0.04 2.34 2.16 1dx8A11 CYS 10 H 0.00 0.72 0.23 -0.55 8.50 8.90 1dx8A11 CYS 10 HA -0.55 0.15 0.51 -0.75 4.58 3.94 1dx8A11 CYS 10 HB2 -0.31 0.12 0.14 -0.04 2.97 2.88 1dx8A11 CYS 10 HB3 -0.13 -0.52 0.35 -0.04 2.97 2.64 1dx8A11 GLU 11 H -0.12 0.55 0.37 -0.55 8.60 8.85 1dx8A11 GLU 11 HA -0.04 0.10 0.38 -0.75 4.29 3.97 1dx8A11 GLU 11 HB2 -0.03 0.18 0.24 -0.04 2.09 2.43 1dx8A11 GLU 11 HB3 -0.02 -0.01 0.01 -0.04 1.99 1.94 1dx8A11 GLU 11 HG2 -0.02 -0.01 0.07 -0.04 2.34 2.34 1dx8A11 GLU 11 HG3 -0.02 0.01 0.04 -0.04 2.34 2.32 1dx8A11 ALA 12 H -0.13 -0.08 -0.44 -0.55 8.40 7.20 1dx8A11 ALA 12 HA -0.03 0.18 0.56 -0.75 4.34 4.29 1dx8A11 ALA 12 HB3 -0.06 -0.02 0.03 -0.04 1.41 1.32 1dx8A11 CYS 13 H -0.08 -0.16 -0.05 -0.55 8.50 7.65 1dx8A11 CYS 13 HA -0.01 0.31 0.91 -0.75 4.58 5.03 1dx8A11 CYS 13 HB2 0.00 0.11 -0.04 -0.04 2.97 3.00 1dx8A11 CYS 13 HB3 -0.02 -0.02 -0.16 -0.04 2.97 2.72 1dx8A11 GLY 14 H -0.03 -0.07 0.21 -0.55 8.43 7.98 1dx8A11 GLY 14 HA2 -0.00 0.23 0.87 -0.51 4.01 4.59 1dx8A11 GLY 14 HA3 -0.02 0.12 0.28 -0.51 4.01 3.88 1dx8A11 TYR 15 H 0.09 -0.18 0.18 -0.55 8.29 7.83 1dx8A11 TYR 15 HA 0.02 0.20 0.53 -0.75 4.56 4.55 1dx8A11 TYR 15 HB2 0.02 0.04 0.02 -0.04 3.06 3.10 1dx8A11 TYR 15 HB3 0.02 -0.13 0.10 -0.04 2.98 2.92 1dx8A11 TYR 15 HD2 0.22 -0.01 -0.21 -0.04 7.15 7.11 1dx8A11 TYR 15 HE2 0.22 -0.02 -0.16 -0.04 6.85 6.85 1dx8A11 ILE 16 H -1.09 0.18 0.13 -0.55 8.25 6.92 1dx8A11 ILE 16 HA -0.00 0.41 1.12 -0.75 4.18 4.96 1dx8A11 ILE 16 HB -0.26 -0.05 0.14 -0.04 1.89 1.68 1dx8A11 ILE 16 HG12 -0.12 -0.00 -0.40 -0.04 1.49 0.93 1dx8A11 ILE 16 HG13 -0.08 0.00 -0.09 -0.04 1.21 1.00 1dx8A11 ILE 16 HG23 -0.04 0.02 -0.16 -0.04 0.93 0.71 1dx8A11 ILE 16 HD13 -0.03 0.03 -0.15 -0.04 0.88 0.70 1dx8A11 TYR 17 H 0.41 0.64 0.24 -0.55 8.29 9.03 1dx8A11 TYR 17 HA 0.44 0.04 0.56 -0.75 4.56 4.84 1dx8A11 TYR 17 HB2 0.58 -0.02 -0.00 -0.04 3.06 3.58 1dx8A11 TYR 17 HB3 0.36 -0.07 0.16 -0.04 2.98 3.38 1dx8A11 TYR 17 HD2 0.24 -0.01 -0.07 -0.04 7.15 7.27 1dx8A11 TYR 17 HE2 -0.03 -0.09 -0.10 -0.04 6.85 6.59 1dx8A11 GLU 18 H -0.38 0.18 0.11 -0.55 8.60 7.96 1dx8A11 GLU 18 HA -0.11 0.23 0.89 -0.75 4.29 4.55 1dx8A11 GLU 18 HB2 -0.10 0.06 0.16 -0.04 2.09 2.17 1dx8A11 GLU 18 HB3 -0.08 -0.10 0.01 -0.04 1.99 1.77 1dx8A11 GLU 18 HG2 -0.04 0.07 -0.20 -0.04 2.34 2.13 1dx8A11 GLU 18 HG3 -0.05 0.09 -0.12 -0.04 2.34 2.22 1dx8A11 PRO 19 HA -0.08 0.27 0.51 -0.51 4.44 4.64 1dx8A11 PRO 19 HB2 0.08 -0.02 -0.10 -0.04 2.28 2.21 1dx8A11 PRO 19 HB3 0.25 -0.19 0.26 -0.04 2.02 2.29 1dx8A11 PRO 19 HG2 0.06 -0.11 0.13 -0.04 2.03 2.07 1dx8A11 PRO 19 HG3 0.19 0.02 0.19 -0.04 2.03 2.38 1dx8A11 PRO 19 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 1dx8A11 PRO 19 HD3 0.14 0.39 0.09 -0.04 3.65 4.23 1dx8A11 GLU 20 H 0.00 0.23 0.04 -0.55 8.60 8.33 1dx8A11 GLU 20 HA -0.00 -0.03 0.35 -0.75 4.29 3.85 1dx8A11 GLU 20 HB2 0.00 0.01 0.13 -0.04 2.09 2.20 1dx8A11 GLU 20 HB3 -0.01 0.03 -0.01 -0.04 1.99 1.96 1dx8A11 GLU 20 HG2 -0.00 0.03 -0.00 -0.04 2.34 2.32 1dx8A11 GLU 20 HG3 -0.01 -0.01 0.14 -0.04 2.34 2.42 1dx8A11 LYS 21 H -0.07 -0.06 -0.93 -0.55 8.42 6.81 1dx8A11 LYS 21 HA -0.03 0.10 0.76 -0.75 4.32 4.39 1dx8A11 LYS 21 HB2 -0.03 -0.10 -0.02 -0.04 1.87 1.69 1dx8A11 LYS 21 HB3 -0.05 0.10 0.03 -0.04 1.79 1.82 1dx8A11 LYS 21 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.43 1dx8A11 LYS 21 HG3 -0.03 0.03 0.15 -0.04 1.46 1.57 1dx8A11 LYS 21 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 1dx8A11 LYS 21 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 1dx8A11 LYS 21 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 1dx8A11 LYS 21 HE3 -0.02 0.00 0.04 -0.04 2.99 2.97 1dx8A11 GLY 22 H -0.12 0.17 0.00 -0.55 8.43 7.93 1dx8A11 GLY 22 HA2 -0.02 0.16 -0.09 -0.51 4.01 3.55 1dx8A11 GLY 22 HA3 -0.04 0.02 0.34 -0.51 4.01 3.82 1dx8A11 ASP 23 H 0.10 0.17 0.07 -0.55 8.40 8.19 1dx8A11 ASP 23 HA 0.22 0.10 0.64 -0.75 4.63 4.84 1dx8A11 ASP 23 HB2 0.36 0.09 0.17 -0.04 2.71 3.30 1dx8A11 ASP 23 HB3 0.29 -0.15 0.32 -0.04 2.70 3.11 1dx8A11 LYS 24 H -0.02 0.64 -0.31 -0.55 8.42 8.18 1dx8A11 LYS 24 HA -0.07 0.07 0.25 -0.75 4.32 3.82 1dx8A11 LYS 24 HB2 -0.26 0.06 0.12 -0.04 1.87 1.75 1dx8A11 LYS 24 HB3 -0.45 -0.01 -0.05 -0.04 1.79 1.23 1dx8A11 LYS 24 HG2 -0.10 -0.03 0.02 -0.04 1.46 1.31 1dx8A11 LYS 24 HG3 -0.09 0.16 0.05 -0.04 1.46 1.54 1dx8A11 LYS 24 HD2 -0.18 -0.02 0.02 -0.04 1.69 1.46 1dx8A11 LYS 24 HD3 -0.14 -0.03 0.00 -0.04 1.68 1.47 1dx8A11 LYS 24 HE2 -0.06 0.10 0.06 -0.04 2.99 3.04 1dx8A11 LYS 24 HE3 -0.07 -0.04 0.03 -0.04 2.99 2.87 1dx8A11 PHE 25 H 0.09 -0.00 -0.59 -0.55 8.34 7.28 1dx8A11 PHE 25 HA 0.06 0.12 0.47 -0.75 4.62 4.51 1dx8A11 PHE 25 HB2 0.14 -0.09 0.04 -0.04 3.15 3.20 1dx8A11 PHE 25 HB3 0.07 0.05 0.03 -0.04 3.06 3.18 1dx8A11 PHE 25 HD2 0.13 0.01 0.02 -0.04 7.28 7.40 1dx8A11 PHE 25 HE2 0.07 0.01 -0.00 -0.04 7.38 7.42 1dx8A11 PHE 25 HZ 0.06 0.01 -0.01 -0.04 7.32 7.33 1dx8A11 ALA 26 H 0.23 0.34 -0.03 -0.55 8.40 8.40 1dx8A11 ALA 26 HA 0.10 0.15 0.74 -0.75 4.34 4.58 1dx8A11 ALA 26 HB3 0.25 -0.03 0.09 -0.04 1.41 1.68 1dx8A11 GLY 27 H 0.10 0.48 0.08 -0.55 8.43 8.54 1dx8A11 GLY 27 HA2 0.04 0.18 0.88 -0.51 4.01 4.61 1dx8A11 GLY 27 HA3 0.02 0.04 0.18 -0.51 4.01 3.74 1dx8A11 ILE 28 H 0.08 0.17 -0.08 -0.55 8.25 7.88 1dx8A11 ILE 28 HA 0.03 0.26 0.87 -0.75 4.18 4.60 1dx8A11 ILE 28 HB 0.13 -0.28 0.19 -0.04 1.89 1.89 1dx8A11 ILE 28 HG12 0.02 0.04 -0.06 -0.04 1.49 1.45 1dx8A11 ILE 28 HG13 0.08 0.09 -0.46 -0.04 1.21 0.87 1dx8A11 ILE 28 HG23 0.05 0.09 -0.08 -0.04 0.93 0.96 1dx8A11 ILE 28 HD13 0.19 -0.03 -0.03 -0.04 0.88 0.96 1dx8A11 PRO 29 HA -0.01 0.08 0.41 -0.51 4.44 4.40 1dx8A11 PRO 29 HB2 -0.01 0.11 0.01 -0.04 2.28 2.34 1dx8A11 PRO 29 HB3 -0.01 -0.03 0.06 -0.04 2.02 2.00 1dx8A11 PRO 29 HG2 -0.00 0.11 -0.03 -0.04 2.03 2.06 1dx8A11 PRO 29 HG3 -0.00 0.00 0.04 -0.04 2.03 2.02 1dx8A11 PRO 29 HD2 0.01 0.05 0.19 -0.04 3.68 3.88 1dx8A11 PRO 29 HD3 0.01 0.21 0.16 -0.04 3.65 3.99 1dx8A11 PRO 30 HA -0.02 0.11 -0.35 -0.51 4.44 3.68 1dx8A11 PRO 30 HB2 -0.01 -0.06 0.20 -0.04 2.28 2.37 1dx8A11 PRO 30 HB3 -0.02 0.06 0.18 -0.04 2.02 2.20 1dx8A11 PRO 30 HG2 -0.01 -0.02 -0.04 -0.04 2.03 1.91 1dx8A11 PRO 30 HG3 -0.02 0.00 0.10 -0.04 2.03 2.07 1dx8A11 PRO 30 HD2 -0.01 0.03 0.14 -0.04 3.68 3.80 1dx8A11 PRO 30 HD3 -0.02 0.16 0.19 -0.04 3.65 3.94 1dx8A11 GLY 31 H -0.01 0.30 0.09 -0.55 8.43 8.27 1dx8A11 GLY 31 HA2 -0.00 0.03 0.30 -0.51 4.01 3.83 1dx8A11 GLY 31 HA3 0.00 -0.08 0.25 -0.51 4.01 3.68 1dx8A11 THR 32 H 0.01 0.18 -0.62 -0.55 8.28 7.30 1dx8A11 THR 32 HA 0.01 0.17 0.78 -0.75 4.39 4.61 1dx8A11 THR 32 HB 0.04 0.04 -0.02 -0.04 4.32 4.33 1dx8A11 THR 32 HG23 -0.00 -0.01 -0.16 -0.04 1.22 1.00 1dx8A11 PRO 33 HA 0.16 0.06 0.49 -0.51 4.44 4.64 1dx8A11 PRO 33 HB2 0.08 -0.11 0.01 -0.04 2.28 2.22 1dx8A11 PRO 33 HB3 0.08 0.06 0.06 -0.04 2.02 2.19 1dx8A11 PRO 33 HG2 -0.01 -0.00 -0.00 -0.04 2.03 1.98 1dx8A11 PRO 33 HG3 0.02 0.10 0.02 -0.04 2.03 2.13 1dx8A11 PRO 33 HD2 -0.00 0.16 0.17 -0.04 3.68 3.96 1dx8A11 PRO 33 HD3 0.02 0.21 0.03 -0.04 3.65 3.87 1dx8A11 PHE 34 H 0.32 0.23 0.18 -0.55 8.34 8.52 1dx8A11 PHE 34 HA -0.73 0.07 0.31 -0.75 4.62 3.52 1dx8A11 PHE 34 HB2 -0.30 0.07 0.07 -0.04 3.15 2.95 1dx8A11 PHE 34 HB3 -0.74 -0.04 0.08 -0.04 3.06 2.33 1dx8A11 PHE 34 HD2 -1.16 -0.05 -0.17 -0.04 7.28 5.86 1dx8A11 PHE 34 HE2 -0.57 -0.01 -0.11 -0.04 7.38 6.66 1dx8A11 PHE 34 HZ -0.12 0.29 -0.02 -0.04 7.32 7.44 1dx8A11 VAL 35 H -0.02 -0.00 -0.40 -0.55 8.24 7.27 1dx8A11 VAL 35 HA -0.30 0.10 0.32 -0.75 4.13 3.49 1dx8A11 VAL 35 HB -0.03 0.05 0.03 -0.04 2.12 2.13 1dx8A11 VAL 35 HG13 0.15 -0.01 -0.01 -0.04 0.97 1.05 1dx8A11 VAL 35 HG23 0.00 -0.03 -0.13 -0.04 0.95 0.75 1dx8A11 ASP 36 H -0.19 0.52 -0.59 -0.55 8.40 7.59 1dx8A11 ASP 36 HA -0.12 0.06 0.50 -0.75 4.63 4.31 1dx8A11 ASP 36 HB2 -0.07 0.02 0.08 -0.04 2.71 2.71 1dx8A11 ASP 36 HB3 -0.09 -0.01 -0.11 -0.04 2.70 2.44 1dx8A11 LEU 37 H -0.51 0.27 -0.27 -0.55 8.37 7.31 1dx8A11 LEU 37 HA -0.30 -0.08 0.31 -0.75 4.35 3.53 1dx8A11 LEU 37 HB2 -1.00 0.16 0.08 -0.04 1.64 0.84 1dx8A11 LEU 37 HB3 -0.85 -0.10 0.04 -0.04 1.64 0.68 1dx8A11 LEU 37 HG -0.87 0.04 0.11 -0.04 1.64 0.88 1dx8A11 LEU 37 HD13 -2.41 -0.03 -0.01 -0.04 0.93 -1.56 1dx8A11 LEU 37 HD23 -0.45 -0.02 -0.03 -0.04 0.89 0.35 1dx8A11 SER 38 H -0.09 0.02 0.15 -0.55 8.46 7.99 1dx8A11 SER 38 HA -0.07 0.11 0.37 -0.75 4.49 4.14 1dx8A11 SER 38 HB2 -0.00 0.07 0.15 -0.04 3.95 4.13 1dx8A11 SER 38 HB3 0.00 -0.15 -0.05 -0.04 3.93 3.69 1dx8A11 ASP 39 H -0.05 0.14 0.16 -0.55 8.40 8.10 1dx8A11 ASP 39 HA -0.08 0.16 0.41 -0.75 4.63 4.37 1dx8A11 ASP 39 HB2 -0.03 -0.05 0.12 -0.04 2.71 2.71 1dx8A11 ASP 39 HB3 -0.03 0.01 0.08 -0.04 2.70 2.72 1dx8A11 SER 40 H -0.02 -0.02 -0.53 -0.55 8.46 7.35 1dx8A11 SER 40 HA -0.01 0.20 0.81 -0.75 4.49 4.73 1dx8A11 SER 40 HB2 -0.02 0.02 -0.10 -0.04 3.95 3.81 1dx8A11 SER 40 HB3 -0.02 -0.03 -0.01 -0.04 3.93 3.82 1dx8A11 PHE 41 H 0.04 0.40 -0.36 -0.55 8.34 7.88 1dx8A11 PHE 41 HA -0.11 -0.00 0.35 -0.75 4.62 4.10 1dx8A11 PHE 41 HB2 -0.24 -0.08 0.05 -0.04 3.15 2.84 1dx8A11 PHE 41 HB3 -0.33 0.06 0.03 -0.04 3.06 2.77 1dx8A11 PHE 41 HD2 -0.36 -0.07 -0.12 -0.04 7.28 6.69 1dx8A11 PHE 41 HE2 -0.53 -0.09 -0.13 -0.04 7.38 6.59 1dx8A11 PHE 41 HZ -0.02 -0.11 -0.05 -0.04 7.32 7.10 1dx8A11 MET 42 H -0.67 0.10 0.18 -0.55 8.47 7.53 1dx8A11 MET 42 HA -0.24 0.37 0.80 -0.75 4.52 4.70 1dx8A11 MET 42 HB2 -0.27 -0.05 0.03 -0.04 2.15 1.82 1dx8A11 MET 42 HB3 -0.16 0.08 0.01 -0.04 2.03 1.92 1dx8A11 MET 42 HG2 -0.09 0.02 -0.04 -0.04 2.63 2.47 1dx8A11 MET 42 HG3 -0.15 0.16 -0.31 -0.04 2.56 2.22 1dx8A11 MET 42 HE3 -0.05 -0.01 0.00 -0.04 2.10 2.00 1dx8A11 CYS 43 H -0.03 0.55 -0.09 -0.55 8.50 8.38 1dx8A11 CYS 43 HA 0.12 0.14 0.37 -0.75 4.58 4.45 1dx8A11 CYS 43 HB2 0.31 0.19 0.02 -0.04 2.97 3.45 1dx8A11 CYS 43 HB3 0.02 -0.32 0.14 -0.04 2.97 2.76 1dx8A11 PRO 44 HA -0.09 0.21 0.40 -0.51 4.44 4.45 1dx8A11 PRO 44 HB2 -0.04 0.06 -0.02 -0.04 2.28 2.24 1dx8A11 PRO 44 HB3 0.03 0.10 -0.04 -0.04 2.02 2.07 1dx8A11 PRO 44 HG2 -0.62 0.02 -0.02 -0.04 2.03 1.37 1dx8A11 PRO 44 HG3 0.04 0.01 0.03 -0.04 2.03 2.06 1dx8A11 PRO 44 HD2 -0.37 -0.03 0.17 -0.04 3.68 3.41 1dx8A11 PRO 44 HD3 0.02 0.27 0.20 -0.04 3.65 4.11 1dx8A11 ALA 45 H -0.19 -0.13 -0.38 -0.55 8.40 7.16 1dx8A11 ALA 45 HA -0.05 0.29 0.82 -0.75 4.34 4.64 1dx8A11 ALA 45 HB3 -0.01 -0.01 -0.03 -0.04 1.41 1.33 1dx8A11 CYS 46 H -0.05 -0.18 -0.06 -0.55 8.50 7.66 1dx8A11 CYS 46 HA -0.02 0.33 0.77 -0.75 4.58 4.90 1dx8A11 CYS 46 HB2 -0.02 0.14 0.04 -0.04 2.97 3.09 1dx8A11 CYS 46 HB3 -0.02 -0.05 -0.26 -0.04 2.97 2.61 1dx8A11 ARG 47 H -0.05 0.21 -0.03 -0.55 8.46 8.04 1dx8A11 ARG 47 HA -0.08 0.15 0.31 -0.75 4.34 3.96 1dx8A11 ARG 47 HB2 -0.03 -0.05 -0.63 -0.04 1.90 1.14 1dx8A11 ARG 47 HB3 -0.03 0.04 0.10 -0.04 1.80 1.87 1dx8A11 ARG 47 HG2 -0.06 -0.03 0.07 -0.04 1.67 1.61 1dx8A11 ARG 47 HG3 -0.06 0.04 -0.03 -0.04 1.67 1.58 1dx8A11 ARG 47 HD2 -0.03 0.00 -0.07 -0.04 3.22 3.09 1dx8A11 ARG 47 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.13 1dx8A11 SER 48 H 0.02 -0.18 -0.57 -0.55 8.46 7.18 1dx8A11 SER 48 HA 0.03 0.16 0.39 -0.75 4.49 4.32 1dx8A11 SER 48 HB2 0.02 -0.21 -0.01 -0.04 3.95 3.71 1dx8A11 SER 48 HB3 0.08 0.11 -0.01 -0.04 3.93 4.07 1dx8A11 PRO 49 HA 0.06 0.26 0.49 -0.51 4.44 4.73 1dx8A11 PRO 49 HB2 0.09 -0.10 0.03 -0.04 2.28 2.26 1dx8A11 PRO 49 HB3 0.05 0.12 0.11 -0.04 2.02 2.25 1dx8A11 PRO 49 HG2 0.10 -0.04 0.06 -0.04 2.03 2.11 1dx8A11 PRO 49 HG3 0.05 0.10 0.08 -0.04 2.03 2.22 1dx8A11 PRO 49 HD2 0.08 0.03 0.20 -0.04 3.68 3.95 1dx8A11 PRO 49 HD3 0.05 0.21 0.21 -0.04 3.65 4.08 1dx8A11 LYS 50 H 0.09 0.52 0.15 -0.55 8.42 8.62 1dx8A11 LYS 50 HA -0.02 -0.04 0.23 -0.75 4.32 3.73 1dx8A11 LYS 50 HB2 0.16 0.12 0.06 -0.04 1.87 2.18 1dx8A11 LYS 50 HB3 -0.01 0.03 -0.01 -0.04 1.79 1.76 1dx8A11 LYS 50 HG2 -0.26 -0.06 -0.05 -0.04 1.46 1.05 1dx8A11 LYS 50 HG3 -0.74 -0.07 -0.04 -0.04 1.46 0.56 1dx8A11 LYS 50 HD2 -0.45 0.14 -0.12 -0.04 1.69 1.22 1dx8A11 LYS 50 HD3 -0.25 -0.02 -0.12 -0.04 1.68 1.25 1dx8A11 LYS 50 HE2 -2.31 -0.12 -0.10 -0.04 2.99 0.42 1dx8A11 LYS 50 HE3 -0.87 0.19 -0.06 -0.04 2.99 2.21 1dx8A11 ASN 51 H 0.15 0.06 -0.55 -0.55 8.53 7.64 1dx8A11 ASN 51 HA 0.19 0.11 0.39 -0.75 4.76 4.69 1dx8A11 ASN 51 HB2 0.08 0.00 0.06 -0.04 2.88 2.98 1dx8A11 ASN 51 HB3 0.10 0.01 -0.06 -0.04 2.79 2.80 1dx8A11 ASN 51 HD21 0.08 -0.02 0.06 -0.04 7.03 7.11 1dx8A11 ASN 51 HD22 0.12 0.04 0.22 -0.04 7.74 8.08 1dx8A11 GLN 52 H 0.35 0.76 -0.49 -0.55 8.47 8.54 1dx8A11 GLN 52 HA 0.12 0.12 0.56 -0.75 4.36 4.40 1dx8A11 GLN 52 HB2 0.17 0.20 0.12 -0.04 2.15 2.61 1dx8A11 GLN 52 HB3 0.02 -0.20 -0.02 -0.04 2.02 1.77 1dx8A11 GLN 52 HG2 0.06 0.04 -0.01 -0.04 2.40 2.45 1dx8A11 GLN 52 HG3 0.03 -0.02 0.03 -0.04 2.39 2.39 1dx8A11 GLN 52 HE21 0.01 0.01 -0.02 -0.04 6.97 6.92 1dx8A11 GLN 52 HE22 0.03 0.04 -0.00 -0.04 7.69 7.72 1dx8A11 PHE 53 H 0.67 0.47 -0.39 -0.55 8.34 8.53 1dx8A11 PHE 53 HA 0.12 -0.05 0.53 -0.75 4.62 4.47 1dx8A11 PHE 53 HB2 0.37 0.27 0.08 -0.04 3.15 3.83 1dx8A11 PHE 53 HB3 -0.08 -0.09 -0.20 -0.04 3.06 2.65 1dx8A11 PHE 53 HD2 0.27 0.03 -0.19 -0.04 7.28 7.35 1dx8A11 PHE 53 HE2 0.31 0.02 -0.36 -0.04 7.38 7.32 1dx8A11 PHE 53 HZ 0.15 -0.15 -0.13 -0.04 7.32 7.14 1dx8A11 LYS 54 H 0.06 0.67 0.27 -0.55 8.42 8.87 1dx8A11 LYS 54 HA 0.05 0.14 0.94 -0.75 4.32 4.70 1dx8A11 LYS 54 HB2 0.01 -0.01 0.05 -0.04 1.87 1.87 1dx8A11 LYS 54 HB3 -0.03 0.04 0.19 -0.04 1.79 1.94 1dx8A11 LYS 54 HG2 0.01 -0.01 0.10 -0.04 1.46 1.52 1dx8A11 LYS 54 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 1dx8A11 LYS 54 HD2 -0.07 0.26 -0.07 -0.04 1.69 1.76 1dx8A11 LYS 54 HD3 -0.04 -0.08 -0.01 -0.04 1.68 1.51 1dx8A11 LYS 54 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.89 1dx8A11 LYS 54 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1dx8A11 SER 55 H -0.22 0.13 0.10 -0.55 8.46 7.92 1dx8A11 SER 55 HA -1.35 0.09 0.38 -0.75 4.49 2.85 1dx8A11 SER 55 HB2 -1.39 -0.00 0.04 -0.04 3.95 2.56 1dx8A11 SER 55 HB3 -0.35 0.01 0.08 -0.04 3.93 3.63 1dx8A11 ILE 56 H -0.37 0.19 0.06 -0.55 8.25 7.58 1dx8A11 ILE 56 HA -0.12 0.10 0.62 -0.75 4.18 4.02 1dx8A11 ILE 56 HB -0.07 -0.01 0.09 -0.04 1.89 1.85 1dx8A11 ILE 56 HG12 -0.09 -0.02 -0.37 -0.04 1.49 0.96 1dx8A11 ILE 56 HG13 -0.13 -0.00 0.14 -0.04 1.21 1.17 1dx8A11 ILE 56 HG23 -0.10 0.02 -0.22 -0.04 0.93 0.59 1dx8A11 ILE 56 HD13 -0.04 -0.04 -0.08 -0.04 0.88 0.68 1dx8A11 LYS 57 H -0.09 0.15 0.01 -0.55 8.42 7.93 1dx8A11 LYS 57 HA -0.05 0.13 1.01 -0.75 4.32 4.66 1dx8A11 LYS 57 HB2 -0.03 0.02 0.21 -0.04 1.87 2.03 1dx8A11 LYS 57 HB3 -0.06 -0.06 0.12 -0.04 1.79 1.76 1dx8A11 LYS 57 HG2 -0.05 0.02 0.08 -0.04 1.46 1.47 1dx8A11 LYS 57 HG3 -0.02 0.02 0.13 -0.04 1.46 1.54 1dx8A11 LYS 57 HD2 -0.09 -0.08 0.02 -0.04 1.69 1.51 1dx8A11 LYS 57 HD3 -0.05 0.04 -0.00 -0.04 1.68 1.62 1dx8A11 LYS 57 HE2 -0.02 0.02 0.03 -0.04 2.99 2.98 1dx8A11 LYS 57 HE3 -0.02 0.00 0.04 -0.04 2.99 2.98 1dx8A11 LYS 58 H -0.04 0.59 -0.07 -0.55 8.42 8.35 1dx8A11 LYS 58 HA -0.02 0.09 0.73 -0.75 4.32 4.37 1dx8A11 LYS 58 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.86 1dx8A11 LYS 58 HB3 -0.02 0.11 0.05 -0.04 1.79 1.90 1dx8A11 LYS 58 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.41 1dx8A11 LYS 58 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 1dx8A11 LYS 58 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.52 1dx8A11 LYS 58 HD3 -0.03 0.03 -0.01 -0.04 1.68 1.63 1dx8A11 LYS 58 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1dx8A11 LYS 58 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1dx8A11 VAL 59 H -0.00 0.26 0.15 -0.55 8.24 8.09 1dx8A11 VAL 59 HA 0.00 0.01 0.70 -0.75 4.13 4.09 1dx8A11 VAL 59 HB 0.01 -0.05 -0.13 -0.04 2.12 1.91 1dx8A11 VAL 59 HG13 0.00 0.04 -0.50 -0.04 0.97 0.48 1dx8A11 VAL 59 HG23 0.01 0.02 -0.04 -0.04 0.95 0.90 1dx8A11 ILE 60 H 0.00 0.03 0.05 -0.55 8.25 7.79 1dx8A11 ILE 60 HA 0.00 0.21 0.89 -0.75 4.18 4.52 1dx8A11 ILE 60 HB -0.00 -0.01 0.03 -0.04 1.89 1.87 1dx8A11 ILE 60 HG12 -0.01 0.03 -0.11 -0.04 1.49 1.36 1dx8A11 ILE 60 HG13 -0.00 0.13 -0.45 -0.04 1.21 0.85 1dx8A11 ILE 60 HG23 -0.01 -0.00 -0.05 -0.04 0.93 0.83 1dx8A11 ILE 60 HD13 -0.01 0.01 -0.32 -0.04 0.88 0.52 1dx8A11 ALA 61 H 0.00 0.07 0.11 -0.55 8.40 8.04 1dx8A11 ALA 61 HA 0.00 0.11 0.72 -0.75 4.34 4.42 1dx8A11 ALA 61 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.33 1dx8A11 GLY 62 H 0.01 0.13 -0.17 -0.55 8.43 7.85 1dx8A11 GLY 62 HA2 0.07 -0.06 0.30 -0.51 4.01 3.81 1dx8A11 GLY 62 HA3 0.04 0.20 0.63 -0.51 4.01 4.36 1dx8A11 PHE 63 H 0.19 0.09 0.08 -0.55 8.34 8.15 1dx8A11 PHE 63 HA -0.00 0.21 0.77 -0.75 4.62 4.84 1dx8A11 PHE 63 HB2 0.00 -0.03 0.10 -0.04 3.15 3.18 1dx8A11 PHE 63 HB3 0.00 0.02 0.09 -0.04 3.06 3.13 1dx8A11 PHE 63 HD2 0.00 -0.01 -0.08 -0.04 7.28 7.16 1dx8A11 PHE 63 HE2 0.00 0.00 -0.00 -0.04 7.38 7.34 1dx8A11 PHE 63 HZ 0.00 0.00 0.01 -0.04 7.32 7.29 1dx8A11 ALA 64 H 0.17 0.06 0.06 -0.55 8.40 8.15 1dx8A11 ALA 64 HA 0.06 0.17 0.91 -0.75 4.34 4.72 1dx8A11 ALA 64 HB3 0.12 0.01 0.05 -0.04 1.41 1.54 1dx8A11 GLU 65 H 0.02 0.13 -0.01 -0.55 8.60 8.19 1dx8A11 GLU 65 HA 0.02 0.09 0.31 -0.75 4.29 3.95 1dx8A11 GLU 65 HB2 0.01 -0.05 0.13 -0.04 2.09 2.13 1dx8A11 GLU 65 HB3 0.00 0.02 0.05 -0.04 1.99 2.03 1dx8A11 GLU 65 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 1dx8A11 GLU 65 HG3 0.01 -0.09 -0.07 -0.04 2.34 2.14 1dx8A11 ASN 66 H 0.01 0.12 -0.04 -0.55 8.53 8.08 1dx8A11 ASN 66 HA 0.02 0.12 0.45 -0.75 4.76 4.59 1dx8A11 ASN 66 HB2 0.02 0.19 -0.35 -0.04 2.88 2.70 1dx8A11 ASN 66 HB3 0.02 -0.04 0.04 -0.04 2.79 2.77 1dx8A11 ASN 66 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.98 1dx8A11 ASN 66 HD22 0.02 -0.01 -0.03 -0.04 7.74 7.68 1dx8A11 GLN 67 H 0.01 0.12 0.03 -0.55 8.47 8.08 1dx8A11 GLN 67 HA 0.01 -0.01 0.42 -0.75 4.36 4.03 1dx8A11 GLN 67 HB2 0.01 0.04 0.01 -0.04 2.15 2.17 1dx8A11 GLN 67 HB3 0.00 -0.02 0.11 -0.04 2.02 2.08 1dx8A11 GLN 67 HG2 0.01 -0.07 0.14 -0.04 2.40 2.45 1dx8A11 GLN 67 HG3 0.01 0.05 0.07 -0.04 2.39 2.48 1dx8A11 GLN 67 HE21 0.01 0.02 0.01 -0.04 6.97 6.96 1dx8A11 GLN 67 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 1dx8A11 LYS 68 H 0.04 0.02 0.28 -0.55 8.42 8.20 1dx8A11 LYS 68 HA 0.05 0.16 0.81 -0.75 4.32 4.59 1dx8A11 LYS 68 HB2 0.04 0.06 -0.21 -0.04 1.87 1.72 1dx8A11 LYS 68 HB3 0.07 0.00 0.13 -0.04 1.79 1.95 1dx8A11 LYS 68 HG2 0.04 -0.01 -0.03 -0.04 1.46 1.41 1dx8A11 LYS 68 HG3 0.09 -0.01 -0.24 -0.04 1.46 1.26 1dx8A11 LYS 68 HD2 0.04 0.05 0.13 -0.04 1.69 1.88 1dx8A11 LYS 68 HD3 0.03 -0.01 0.01 -0.04 1.68 1.66 1dx8A11 LYS 68 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1dx8A11 LYS 68 HE3 0.04 -0.01 0.04 -0.04 2.99 3.01 1dx8A11 TYR 69 H 0.09 0.16 0.26 -0.55 8.29 8.25 1dx8A11 TYR 69 HA -0.00 0.07 0.47 -0.75 4.56 4.34 1dx8A11 TYR 69 HB2 0.00 0.27 -0.17 -0.04 3.06 3.12 1dx8A11 TYR 69 HB3 -0.00 -0.03 -0.11 -0.04 2.98 2.80 1dx8A11 TYR 69 HD2 -0.00 0.02 -0.07 -0.04 7.15 7.06 1dx8A11 TYR 69 HE2 -0.00 0.00 -0.00 -0.04 6.85 6.81 1dx8A11 GLY 70 H -0.96 0.21 0.07 -0.55 8.43 7.20 1dx8A11 GLY 70 HA2 -0.22 0.05 0.19 -0.51 4.01 3.52 1dx8A11 GLY 70 HA3 -0.09 0.28 0.79 -0.51 4.01 4.48