============================================================================= 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 -8.760 -13.996 11.472 -99.200 -91.000 TYR 15 0.840 -4.789 -17.299 1.516 -99.200 -91.000 TYR 17 0.840 -8.134 -19.759 7.925 -99.200 -91.000 PHE 25 1.000 -5.392 -23.199 -3.013 -99.200 -91.000 PHE 34 1.000 -6.103 -16.354 11.633 -99.200 -91.000 PHE 41 1.000 -2.153 -20.585 8.086 -99.200 -91.000 PHE 53 1.000 -2.043 -15.255 7.279 -99.200 -91.000 PHE 63 1.000 -29.998 7.384 11.962 -99.200 -91.000 TYR 69 0.840 -39.262 8.059 22.979 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dx8A17 MET 1 HA -0.02 -0.12 0.17 -0.75 4.52 3.80 1dx8A17 MET 1 HB2 -0.01 0.00 0.05 -0.04 2.15 2.14 1dx8A17 MET 1 HB3 -0.01 0.02 -0.05 -0.04 2.03 1.94 1dx8A17 MET 1 HG2 -0.01 0.01 -0.01 -0.04 2.63 2.58 1dx8A17 MET 1 HG3 -0.01 -0.04 0.01 -0.04 2.56 2.48 1dx8A17 MET 1 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 1dx8A17 GLU 2 H -0.01 0.03 0.05 -0.55 8.60 8.12 1dx8A17 GLU 2 HA -0.01 -0.09 0.51 -0.75 4.29 3.95 1dx8A17 GLU 2 HB2 -0.01 0.23 -0.33 -0.04 2.09 1.93 1dx8A17 GLU 2 HB3 -0.01 -0.02 0.24 -0.04 1.99 2.16 1dx8A17 GLU 2 HG2 -0.01 0.05 0.07 -0.04 2.34 2.41 1dx8A17 GLU 2 HG3 -0.01 -0.30 0.19 -0.04 2.34 2.18 1dx8A17 ILE 3 H -0.02 0.30 0.15 -0.55 8.25 8.12 1dx8A17 ILE 3 HA -0.02 0.14 0.80 -0.75 4.18 4.34 1dx8A17 ILE 3 HB -0.03 -0.11 0.02 -0.04 1.89 1.73 1dx8A17 ILE 3 HG12 -0.03 -0.02 -0.16 -0.04 1.49 1.24 1dx8A17 ILE 3 HG13 -0.04 -0.03 -0.05 -0.04 1.21 1.05 1dx8A17 ILE 3 HG23 -0.02 0.10 -0.36 -0.04 0.93 0.61 1dx8A17 ILE 3 HD13 -0.04 0.01 -0.05 -0.04 0.88 0.75 1dx8A17 ASP 4 H -0.02 0.19 0.03 -0.55 8.40 8.05 1dx8A17 ASP 4 HA -0.04 -0.04 0.59 -0.75 4.63 4.38 1dx8A17 ASP 4 HB2 -0.02 -0.03 0.02 -0.04 2.71 2.64 1dx8A17 ASP 4 HB3 -0.02 0.25 -0.13 -0.04 2.70 2.76 1dx8A17 GLU 5 H -0.02 0.00 0.20 -0.55 8.60 8.24 1dx8A17 GLU 5 HA 0.01 0.17 0.49 -0.75 4.29 4.21 1dx8A17 GLU 5 HB2 -0.01 -0.03 -0.44 -0.04 2.09 1.57 1dx8A17 GLU 5 HB3 0.00 -0.03 0.10 -0.04 1.99 2.01 1dx8A17 GLU 5 HG2 0.00 -0.06 0.10 -0.04 2.34 2.34 1dx8A17 GLU 5 HG3 0.01 0.02 0.22 -0.04 2.34 2.55 1dx8A17 GLY 6 H 0.01 0.08 0.18 -0.55 8.43 8.16 1dx8A17 GLY 6 HA2 0.19 0.06 0.57 -0.51 4.01 4.32 1dx8A17 GLY 6 HA3 0.18 0.04 0.33 -0.51 4.01 4.05 1dx8A17 LYS 7 H -0.01 -0.14 -0.15 -0.55 8.42 7.56 1dx8A17 LYS 7 HA 0.15 0.40 0.72 -0.75 4.32 4.84 1dx8A17 LYS 7 HB2 -0.04 -0.08 0.09 -0.04 1.87 1.80 1dx8A17 LYS 7 HB3 -0.00 0.08 -0.05 -0.04 1.79 1.78 1dx8A17 LYS 7 HG2 -0.02 0.07 -0.04 -0.04 1.46 1.44 1dx8A17 LYS 7 HG3 0.01 -0.03 -0.18 -0.04 1.46 1.22 1dx8A17 LYS 7 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.55 1dx8A17 LYS 7 HD3 -0.03 -0.06 -0.05 -0.04 1.68 1.50 1dx8A17 LYS 7 HE2 -0.03 0.05 -0.06 -0.04 2.99 2.91 1dx8A17 LYS 7 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.87 1dx8A17 TYR 8 H 0.41 0.34 0.29 -0.55 8.29 8.78 1dx8A17 TYR 8 HA -0.09 0.21 0.93 -0.75 4.56 4.85 1dx8A17 TYR 8 HB2 -0.13 -0.07 0.08 -0.04 3.06 2.89 1dx8A17 TYR 8 HB3 -0.30 0.03 -0.24 -0.04 2.98 2.43 1dx8A17 TYR 8 HD2 -0.30 0.18 -0.48 -0.04 7.15 6.51 1dx8A17 TYR 8 HE2 -0.05 -0.03 -0.08 -0.04 6.85 6.64 1dx8A17 GLU 9 H 0.02 0.77 0.27 -0.55 8.60 9.11 1dx8A17 GLU 9 HA 0.14 0.34 1.02 -0.75 4.29 5.04 1dx8A17 GLU 9 HB2 -0.00 -0.01 -0.05 -0.04 2.09 1.98 1dx8A17 GLU 9 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.01 1dx8A17 GLU 9 HG2 0.01 -0.03 -0.26 -0.04 2.34 2.02 1dx8A17 GLU 9 HG3 0.00 0.04 -0.16 -0.04 2.34 2.19 1dx8A17 CYS 10 H 0.12 0.85 0.29 -0.55 8.50 9.20 1dx8A17 CYS 10 HA -0.59 0.15 0.53 -0.75 4.58 3.90 1dx8A17 CYS 10 HB2 -0.14 0.14 0.17 -0.04 2.97 3.09 1dx8A17 CYS 10 HB3 -0.10 -0.55 0.39 -0.04 2.97 2.67 1dx8A17 GLU 11 H -0.15 0.54 0.41 -0.55 8.60 8.86 1dx8A17 GLU 11 HA -0.05 0.08 0.35 -0.75 4.29 3.92 1dx8A17 GLU 11 HB2 -0.04 0.21 0.27 -0.04 2.09 2.48 1dx8A17 GLU 11 HB3 -0.04 0.00 0.03 -0.04 1.99 1.94 1dx8A17 GLU 11 HG2 -0.02 -0.01 0.04 -0.04 2.34 2.30 1dx8A17 GLU 11 HG3 -0.01 0.01 0.06 -0.04 2.34 2.35 1dx8A17 ALA 12 H -0.18 -0.09 -0.51 -0.55 8.40 7.08 1dx8A17 ALA 12 HA -0.05 0.17 0.56 -0.75 4.34 4.27 1dx8A17 ALA 12 HB3 -0.11 -0.01 0.02 -0.04 1.41 1.27 1dx8A17 CYS 13 H -0.10 -0.15 -0.03 -0.55 8.50 7.68 1dx8A17 CYS 13 HA -0.02 0.31 0.93 -0.75 4.58 5.04 1dx8A17 CYS 13 HB2 0.00 0.09 -0.01 -0.04 2.97 3.02 1dx8A17 CYS 13 HB3 -0.03 -0.02 -0.12 -0.04 2.97 2.75 1dx8A17 GLY 14 H -0.02 -0.09 0.26 -0.55 8.43 8.03 1dx8A17 GLY 14 HA2 0.00 0.24 0.90 -0.51 4.01 4.64 1dx8A17 GLY 14 HA3 -0.00 0.10 0.27 -0.51 4.01 3.87 1dx8A17 TYR 15 H 0.13 -0.18 0.22 -0.55 8.29 7.91 1dx8A17 TYR 15 HA 0.03 0.20 0.57 -0.75 4.56 4.61 1dx8A17 TYR 15 HB2 0.04 0.03 0.04 -0.04 3.06 3.13 1dx8A17 TYR 15 HB3 0.11 -0.12 0.12 -0.04 2.98 3.05 1dx8A17 TYR 15 HD2 0.23 -0.01 -0.27 -0.04 7.15 7.06 1dx8A17 TYR 15 HE2 0.15 -0.02 -0.19 -0.04 6.85 6.74 1dx8A17 ILE 16 H -0.99 0.18 0.15 -0.55 8.25 7.04 1dx8A17 ILE 16 HA 0.12 0.37 1.07 -0.75 4.18 4.99 1dx8A17 ILE 16 HB -0.23 -0.03 0.11 -0.04 1.89 1.70 1dx8A17 ILE 16 HG12 -0.06 0.02 -0.12 -0.04 1.49 1.29 1dx8A17 ILE 16 HG13 -0.01 0.04 -0.22 -0.04 1.21 0.97 1dx8A17 ILE 16 HG23 -0.03 -0.00 -0.22 -0.04 0.93 0.63 1dx8A17 ILE 16 HD13 -0.10 0.01 -0.25 -0.04 0.88 0.50 1dx8A17 TYR 17 H 0.48 0.87 0.34 -0.55 8.29 9.42 1dx8A17 TYR 17 HA 0.45 0.05 0.60 -0.75 4.56 4.90 1dx8A17 TYR 17 HB2 0.44 -0.00 0.04 -0.04 3.06 3.50 1dx8A17 TYR 17 HB3 0.35 -0.08 0.22 -0.04 2.98 3.43 1dx8A17 TYR 17 HD2 0.24 -0.01 -0.01 -0.04 7.15 7.33 1dx8A17 TYR 17 HE2 -0.02 -0.10 -0.04 -0.04 6.85 6.65 1dx8A17 GLU 18 H -0.39 0.17 0.08 -0.55 8.60 7.91 1dx8A17 GLU 18 HA -0.17 0.21 0.85 -0.75 4.29 4.43 1dx8A17 GLU 18 HB2 -0.12 0.06 0.10 -0.04 2.09 2.08 1dx8A17 GLU 18 HB3 -0.10 -0.07 -0.01 -0.04 1.99 1.77 1dx8A17 GLU 18 HG2 -0.06 0.03 -0.15 -0.04 2.34 2.11 1dx8A17 GLU 18 HG3 -0.08 0.06 -0.37 -0.04 2.34 1.91 1dx8A17 PRO 19 HA -0.15 0.34 0.52 -0.51 4.44 4.63 1dx8A17 PRO 19 HB2 0.08 -0.02 -0.09 -0.04 2.28 2.21 1dx8A17 PRO 19 HB3 0.26 -0.20 0.28 -0.04 2.02 2.33 1dx8A17 PRO 19 HG2 0.04 0.04 0.25 -0.04 2.03 2.32 1dx8A17 PRO 19 HG3 0.18 -0.02 0.28 -0.04 2.03 2.43 1dx8A17 PRO 19 HD2 -0.04 0.07 0.08 -0.04 3.68 3.75 1dx8A17 PRO 19 HD3 0.04 0.37 -0.02 -0.04 3.65 4.00 1dx8A17 GLU 20 H -0.01 0.26 0.06 -0.55 8.60 8.35 1dx8A17 GLU 20 HA -0.00 -0.06 0.35 -0.75 4.29 3.83 1dx8A17 GLU 20 HB2 -0.01 0.03 0.14 -0.04 2.09 2.21 1dx8A17 GLU 20 HB3 -0.01 0.06 -0.04 -0.04 1.99 1.96 1dx8A17 GLU 20 HG2 0.00 0.04 0.05 -0.04 2.34 2.39 1dx8A17 GLU 20 HG3 0.00 -0.02 0.10 -0.04 2.34 2.39 1dx8A17 LYS 21 H -0.07 -0.10 -0.99 -0.55 8.42 6.70 1dx8A17 LYS 21 HA -0.02 0.10 0.73 -0.75 4.32 4.38 1dx8A17 LYS 21 HB2 -0.03 -0.09 -0.04 -0.04 1.87 1.67 1dx8A17 LYS 21 HB3 -0.06 0.03 -0.01 -0.04 1.79 1.71 1dx8A17 LYS 21 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 1dx8A17 LYS 21 HG3 -0.00 0.04 0.09 -0.04 1.46 1.55 1dx8A17 LYS 21 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1dx8A17 LYS 21 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1dx8A17 LYS 21 HE2 -0.00 0.05 0.09 -0.04 2.99 3.09 1dx8A17 LYS 21 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1dx8A17 GLY 22 H -0.13 0.34 -0.04 -0.55 8.43 8.05 1dx8A17 GLY 22 HA2 0.00 0.03 0.20 -0.51 4.01 3.73 1dx8A17 GLY 22 HA3 -0.03 0.06 0.26 -0.51 4.01 3.78 1dx8A17 ASP 23 H 0.12 0.16 0.15 -0.55 8.40 8.28 1dx8A17 ASP 23 HA 0.25 0.11 0.67 -0.75 4.63 4.90 1dx8A17 ASP 23 HB2 0.47 0.05 0.17 -0.04 2.71 3.35 1dx8A17 ASP 23 HB3 0.31 -0.05 0.29 -0.04 2.70 3.21 1dx8A17 LYS 24 H 0.11 0.66 -0.21 -0.55 8.42 8.43 1dx8A17 LYS 24 HA 0.02 0.04 0.21 -0.75 4.32 3.84 1dx8A17 LYS 24 HB2 0.01 0.12 0.12 -0.04 1.87 2.08 1dx8A17 LYS 24 HB3 -0.18 0.00 -0.06 -0.04 1.79 1.51 1dx8A17 LYS 24 HG2 -0.03 -0.02 0.00 -0.04 1.46 1.38 1dx8A17 LYS 24 HG3 -0.03 0.06 0.02 -0.04 1.46 1.47 1dx8A17 LYS 24 HD2 -0.07 0.00 -0.01 -0.04 1.69 1.57 1dx8A17 LYS 24 HD3 -0.17 -0.01 -0.05 -0.04 1.68 1.40 1dx8A17 LYS 24 HE2 -0.09 0.00 -0.01 -0.04 2.99 2.86 1dx8A17 LYS 24 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 1dx8A17 PHE 25 H 0.36 -0.00 -0.61 -0.55 8.34 7.53 1dx8A17 PHE 25 HA 0.07 0.09 0.41 -0.75 4.62 4.44 1dx8A17 PHE 25 HB2 0.18 -0.10 0.07 -0.04 3.15 3.26 1dx8A17 PHE 25 HB3 0.10 0.05 0.00 -0.04 3.06 3.16 1dx8A17 PHE 25 HD2 0.11 0.01 0.03 -0.04 7.28 7.38 1dx8A17 PHE 25 HE2 0.06 0.01 0.00 -0.04 7.38 7.42 1dx8A17 PHE 25 HZ 0.06 0.00 -0.01 -0.04 7.32 7.33 1dx8A17 ALA 26 H 0.27 0.43 0.01 -0.55 8.40 8.57 1dx8A17 ALA 26 HA 0.11 0.15 0.73 -0.75 4.34 4.58 1dx8A17 ALA 26 HB3 0.29 -0.02 0.10 -0.04 1.41 1.74 1dx8A17 GLY 27 H 0.13 0.33 -0.02 -0.55 8.43 8.32 1dx8A17 GLY 27 HA2 0.05 0.19 0.87 -0.51 4.01 4.62 1dx8A17 GLY 27 HA3 0.04 0.04 0.18 -0.51 4.01 3.77 1dx8A17 ILE 28 H 0.12 0.12 -0.18 -0.55 8.25 7.75 1dx8A17 ILE 28 HA 0.04 0.28 0.87 -0.75 4.18 4.61 1dx8A17 ILE 28 HB 0.17 -0.28 0.19 -0.04 1.89 1.93 1dx8A17 ILE 28 HG12 -0.04 0.04 -0.08 -0.04 1.49 1.37 1dx8A17 ILE 28 HG13 0.07 0.09 -0.51 -0.04 1.21 0.82 1dx8A17 ILE 28 HG23 0.11 0.08 -0.07 -0.04 0.93 1.01 1dx8A17 ILE 28 HD13 0.05 -0.04 -0.06 -0.04 0.88 0.80 1dx8A17 PRO 29 HA 0.01 0.06 0.40 -0.51 4.44 4.40 1dx8A17 PRO 29 HB2 0.01 0.10 0.01 -0.04 2.28 2.36 1dx8A17 PRO 29 HB3 0.01 -0.04 0.06 -0.04 2.02 2.01 1dx8A17 PRO 29 HG2 0.01 0.11 -0.03 -0.04 2.03 2.07 1dx8A17 PRO 29 HG3 0.01 -0.00 0.03 -0.04 2.03 2.02 1dx8A17 PRO 29 HD2 0.02 0.06 0.20 -0.04 3.68 3.91 1dx8A17 PRO 29 HD3 0.02 0.22 0.11 -0.04 3.65 3.96 1dx8A17 PRO 30 HA -0.01 0.13 -0.39 -0.51 4.44 3.65 1dx8A17 PRO 30 HB2 -0.00 -0.08 0.19 -0.04 2.28 2.34 1dx8A17 PRO 30 HB3 -0.01 0.11 0.18 -0.04 2.02 2.26 1dx8A17 PRO 30 HG2 -0.00 -0.04 -0.04 -0.04 2.03 1.91 1dx8A17 PRO 30 HG3 -0.00 -0.00 0.10 -0.04 2.03 2.09 1dx8A17 PRO 30 HD2 0.00 0.01 0.15 -0.04 3.68 3.81 1dx8A17 PRO 30 HD3 0.00 0.18 0.22 -0.04 3.65 4.01 1dx8A17 GLY 31 H -0.00 0.29 0.12 -0.55 8.43 8.29 1dx8A17 GLY 31 HA2 0.01 0.02 0.29 -0.51 4.01 3.82 1dx8A17 GLY 31 HA3 0.01 -0.08 0.25 -0.51 4.01 3.68 1dx8A17 THR 32 H 0.02 0.20 -0.88 -0.55 8.28 7.06 1dx8A17 THR 32 HA 0.02 0.18 0.83 -0.75 4.39 4.67 1dx8A17 THR 32 HB 0.06 0.04 0.05 -0.04 4.32 4.42 1dx8A17 THR 32 HG23 0.00 -0.03 -0.16 -0.04 1.22 1.00 1dx8A17 PRO 33 HA 0.17 0.04 0.47 -0.51 4.44 4.60 1dx8A17 PRO 33 HB2 0.09 -0.12 0.01 -0.04 2.28 2.22 1dx8A17 PRO 33 HB3 0.09 0.06 0.06 -0.04 2.02 2.19 1dx8A17 PRO 33 HG2 0.01 -0.01 0.03 -0.04 2.03 2.01 1dx8A17 PRO 33 HG3 0.03 0.09 0.02 -0.04 2.03 2.13 1dx8A17 PRO 33 HD2 0.01 0.17 0.17 -0.04 3.68 3.99 1dx8A17 PRO 33 HD3 0.03 0.21 -0.03 -0.04 3.65 3.82 1dx8A17 PHE 34 H 0.40 0.22 0.22 -0.55 8.34 8.62 1dx8A17 PHE 34 HA -0.57 0.08 0.33 -0.75 4.62 3.71 1dx8A17 PHE 34 HB2 0.10 0.09 0.12 -0.04 3.15 3.42 1dx8A17 PHE 34 HB3 -0.39 -0.05 0.08 -0.04 3.06 2.66 1dx8A17 PHE 34 HD2 -1.07 -0.04 -0.17 -0.04 7.28 5.96 1dx8A17 PHE 34 HE2 -0.55 -0.01 -0.07 -0.04 7.38 6.71 1dx8A17 PHE 34 HZ -0.13 0.28 0.02 -0.04 7.32 7.45 1dx8A17 VAL 35 H 0.05 -0.02 -0.49 -0.55 8.24 7.22 1dx8A17 VAL 35 HA -0.18 0.11 0.38 -0.75 4.13 3.68 1dx8A17 VAL 35 HB -0.01 0.05 0.04 -0.04 2.12 2.16 1dx8A17 VAL 35 HG13 0.14 -0.01 -0.02 -0.04 0.97 1.04 1dx8A17 VAL 35 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.82 1dx8A17 ASP 36 H -0.16 0.54 -0.45 -0.55 8.40 7.78 1dx8A17 ASP 36 HA -0.11 0.11 0.65 -0.75 4.63 4.52 1dx8A17 ASP 36 HB2 -0.06 0.15 0.06 -0.04 2.71 2.82 1dx8A17 ASP 36 HB3 -0.07 -0.02 0.01 -0.04 2.70 2.58 1dx8A17 LEU 37 H -0.48 0.20 -0.35 -0.55 8.37 7.20 1dx8A17 LEU 37 HA -0.36 -0.04 0.28 -0.75 4.35 3.48 1dx8A17 LEU 37 HB2 -0.86 0.14 0.05 -0.04 1.64 0.93 1dx8A17 LEU 37 HB3 -0.76 -0.13 0.08 -0.04 1.64 0.79 1dx8A17 LEU 37 HG -0.98 0.02 0.13 -0.04 1.64 0.77 1dx8A17 LEU 37 HD13 -2.37 -0.02 0.02 -0.04 0.93 -1.48 1dx8A17 LEU 37 HD23 -0.77 -0.02 -0.04 -0.04 0.89 0.02 1dx8A17 SER 38 H -0.15 0.00 0.12 -0.55 8.46 7.89 1dx8A17 SER 38 HA -0.08 0.16 0.39 -0.75 4.49 4.20 1dx8A17 SER 38 HB2 -0.01 0.06 0.13 -0.04 3.95 4.10 1dx8A17 SER 38 HB3 -0.00 -0.19 -0.06 -0.04 3.93 3.64 1dx8A17 ASP 39 H -0.04 0.14 0.15 -0.55 8.40 8.09 1dx8A17 ASP 39 HA -0.06 0.18 0.45 -0.75 4.63 4.44 1dx8A17 ASP 39 HB2 -0.03 -0.04 0.09 -0.04 2.71 2.70 1dx8A17 ASP 39 HB3 -0.03 0.02 0.08 -0.04 2.70 2.73 1dx8A17 SER 40 H -0.02 0.01 -0.32 -0.55 8.46 7.58 1dx8A17 SER 40 HA -0.01 0.21 0.77 -0.75 4.49 4.70 1dx8A17 SER 40 HB2 -0.02 -0.04 0.00 -0.04 3.95 3.85 1dx8A17 SER 40 HB3 -0.02 0.03 0.13 -0.04 3.93 4.02 1dx8A17 PHE 41 H 0.04 0.29 -0.37 -0.55 8.34 7.75 1dx8A17 PHE 41 HA -0.12 0.03 0.36 -0.75 4.62 4.13 1dx8A17 PHE 41 HB2 -0.25 -0.10 0.08 -0.04 3.15 2.84 1dx8A17 PHE 41 HB3 -0.33 0.04 0.07 -0.04 3.06 2.80 1dx8A17 PHE 41 HD2 -0.38 -0.04 -0.06 -0.04 7.28 6.76 1dx8A17 PHE 41 HE2 -0.71 -0.04 -0.11 -0.04 7.38 6.47 1dx8A17 PHE 41 HZ -0.15 -0.08 -0.08 -0.04 7.32 6.96 1dx8A17 MET 42 H -0.45 0.13 0.19 -0.55 8.47 7.80 1dx8A17 MET 42 HA -0.27 0.34 0.74 -0.75 4.52 4.58 1dx8A17 MET 42 HB2 -0.21 -0.03 0.05 -0.04 2.15 1.92 1dx8A17 MET 42 HB3 -0.14 0.04 -0.07 -0.04 2.03 1.82 1dx8A17 MET 42 HG2 -0.10 -0.02 -0.25 -0.04 2.63 2.22 1dx8A17 MET 42 HG3 -0.12 0.09 0.05 -0.04 2.56 2.54 1dx8A17 MET 42 HE3 -0.03 -0.01 -0.03 -0.04 2.10 1.99 1dx8A17 CYS 43 H -0.09 0.61 0.03 -0.55 8.50 8.50 1dx8A17 CYS 43 HA -0.15 0.11 0.33 -0.75 4.58 4.11 1dx8A17 CYS 43 HB2 0.19 0.19 0.11 -0.04 2.97 3.42 1dx8A17 CYS 43 HB3 -0.04 -0.30 0.14 -0.04 2.97 2.73 1dx8A17 PRO 44 HA -0.07 0.22 0.41 -0.51 4.44 4.49 1dx8A17 PRO 44 HB2 0.05 0.06 -0.02 -0.04 2.28 2.33 1dx8A17 PRO 44 HB3 0.06 0.11 -0.10 -0.04 2.02 2.05 1dx8A17 PRO 44 HG2 -0.48 0.01 -0.03 -0.04 2.03 1.50 1dx8A17 PRO 44 HG3 -0.03 -0.01 0.03 -0.04 2.03 1.98 1dx8A17 PRO 44 HD2 -0.54 -0.03 0.17 -0.04 3.68 3.24 1dx8A17 PRO 44 HD3 -0.17 0.22 0.16 -0.04 3.65 3.82 1dx8A17 ALA 45 H -0.14 -0.22 -0.52 -0.55 8.40 6.97 1dx8A17 ALA 45 HA -0.02 0.31 0.89 -0.75 4.34 4.76 1dx8A17 ALA 45 HB3 0.00 -0.01 -0.05 -0.04 1.41 1.31 1dx8A17 CYS 46 H -0.05 -0.14 0.02 -0.55 8.50 7.78 1dx8A17 CYS 46 HA -0.02 0.34 0.84 -0.75 4.58 4.98 1dx8A17 CYS 46 HB2 -0.03 0.15 0.03 -0.04 2.97 3.08 1dx8A17 CYS 46 HB3 -0.02 -0.06 -0.07 -0.04 2.97 2.78 1dx8A17 ARG 47 H -0.06 0.13 -0.17 -0.55 8.46 7.80 1dx8A17 ARG 47 HA -0.09 0.18 0.22 -0.75 4.34 3.90 1dx8A17 ARG 47 HB2 -0.03 0.22 -0.33 -0.04 1.90 1.72 1dx8A17 ARG 47 HB3 -0.04 -0.03 0.13 -0.04 1.80 1.81 1dx8A17 ARG 47 HG2 -0.06 0.13 -0.10 -0.04 1.67 1.60 1dx8A17 ARG 47 HG3 -0.03 0.01 -0.36 -0.04 1.67 1.24 1dx8A17 ARG 47 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.06 1dx8A17 ARG 47 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.09 1dx8A17 SER 48 H -0.02 -0.19 -0.41 -0.55 8.46 7.30 1dx8A17 SER 48 HA -0.00 0.20 0.48 -0.75 4.49 4.42 1dx8A17 SER 48 HB2 -0.06 0.07 0.01 -0.04 3.95 3.94 1dx8A17 SER 48 HB3 -0.07 -0.21 0.01 -0.04 3.93 3.62 1dx8A17 PRO 49 HA 0.04 0.22 0.42 -0.51 4.44 4.61 1dx8A17 PRO 49 HB2 0.08 -0.09 0.02 -0.04 2.28 2.25 1dx8A17 PRO 49 HB3 0.03 0.11 0.10 -0.04 2.02 2.23 1dx8A17 PRO 49 HG2 0.08 -0.05 0.07 -0.04 2.03 2.09 1dx8A17 PRO 49 HG3 0.04 0.10 0.08 -0.04 2.03 2.20 1dx8A17 PRO 49 HD2 0.03 0.04 0.21 -0.04 3.68 3.92 1dx8A17 PRO 49 HD3 0.02 0.24 0.21 -0.04 3.65 4.08 1dx8A17 LYS 50 H 0.08 0.46 0.15 -0.55 8.42 8.55 1dx8A17 LYS 50 HA 0.12 -0.02 0.28 -0.75 4.32 3.94 1dx8A17 LYS 50 HB2 0.17 0.10 0.12 -0.04 1.87 2.22 1dx8A17 LYS 50 HB3 0.01 0.01 0.01 -0.04 1.79 1.79 1dx8A17 LYS 50 HG2 -0.13 -0.02 -0.08 -0.04 1.46 1.19 1dx8A17 LYS 50 HG3 -0.61 -0.07 0.01 -0.04 1.46 0.75 1dx8A17 LYS 50 HD2 -0.56 -0.05 -0.06 -0.04 1.69 0.97 1dx8A17 LYS 50 HD3 -0.27 0.04 -0.10 -0.04 1.68 1.31 1dx8A17 LYS 50 HE2 -0.83 -0.09 -0.09 -0.04 2.99 1.94 1dx8A17 LYS 50 HE3 -1.96 0.13 0.05 -0.04 2.99 1.17 1dx8A17 ASN 51 H 0.16 0.05 -0.56 -0.55 8.53 7.63 1dx8A17 ASN 51 HA 0.19 0.11 0.38 -0.75 4.76 4.68 1dx8A17 ASN 51 HB2 0.08 0.01 0.05 -0.04 2.88 2.98 1dx8A17 ASN 51 HB3 0.10 -0.01 -0.04 -0.04 2.79 2.80 1dx8A17 ASN 51 HD21 0.05 -0.01 -0.01 -0.04 7.03 7.02 1dx8A17 ASN 51 HD22 0.05 -0.01 0.00 -0.04 7.74 7.75 1dx8A17 GLN 52 H 0.33 0.81 -0.47 -0.55 8.47 8.60 1dx8A17 GLN 52 HA 0.08 0.12 0.55 -0.75 4.36 4.35 1dx8A17 GLN 52 HB2 0.10 0.21 0.10 -0.04 2.15 2.52 1dx8A17 GLN 52 HB3 -0.13 -0.20 -0.03 -0.04 2.02 1.61 1dx8A17 GLN 52 HG2 0.03 0.04 -0.02 -0.04 2.40 2.41 1dx8A17 GLN 52 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.35 1dx8A17 GLN 52 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 1dx8A17 GLN 52 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 1dx8A17 PHE 53 H 0.65 0.52 -0.36 -0.55 8.34 8.59 1dx8A17 PHE 53 HA 0.13 -0.04 0.62 -0.75 4.62 4.58 1dx8A17 PHE 53 HB2 0.36 0.23 0.11 -0.04 3.15 3.81 1dx8A17 PHE 53 HB3 0.06 -0.07 -0.22 -0.04 3.06 2.80 1dx8A17 PHE 53 HD2 0.29 0.08 -0.18 -0.04 7.28 7.44 1dx8A17 PHE 53 HE2 0.18 0.05 -0.38 -0.04 7.38 7.19 1dx8A17 PHE 53 HZ -0.04 -0.15 -0.09 -0.04 7.32 7.00 1dx8A17 LYS 54 H 0.08 0.62 0.36 -0.55 8.42 8.92 1dx8A17 LYS 54 HA 0.10 0.13 0.76 -0.75 4.32 4.55 1dx8A17 LYS 54 HB2 0.02 0.01 0.07 -0.04 1.87 1.93 1dx8A17 LYS 54 HB3 -0.00 0.01 0.18 -0.04 1.79 1.93 1dx8A17 LYS 54 HG2 -0.03 -0.01 -0.03 -0.04 1.46 1.36 1dx8A17 LYS 54 HG3 -0.03 0.05 0.05 -0.04 1.46 1.50 1dx8A17 LYS 54 HD2 0.03 0.02 0.03 -0.04 1.69 1.72 1dx8A17 LYS 54 HD3 0.00 -0.02 0.02 -0.04 1.68 1.65 1dx8A17 LYS 54 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1dx8A17 LYS 54 HE3 -0.01 0.04 0.06 -0.04 2.99 3.04 1dx8A17 SER 55 H -0.04 0.14 0.17 -0.55 8.46 8.18 1dx8A17 SER 55 HA -1.20 0.11 0.56 -0.75 4.49 3.20 1dx8A17 SER 55 HB2 -0.28 -0.02 -0.03 -0.04 3.95 3.57 1dx8A17 SER 55 HB3 -1.11 -0.02 0.03 -0.04 3.93 2.79 1dx8A17 ILE 56 H -0.43 0.30 0.11 -0.55 8.25 7.68 1dx8A17 ILE 56 HA -0.12 0.14 0.71 -0.75 4.18 4.16 1dx8A17 ILE 56 HB -0.11 0.08 -0.24 -0.04 1.89 1.59 1dx8A17 ILE 56 HG12 -0.06 0.02 -0.01 -0.04 1.49 1.41 1dx8A17 ILE 56 HG13 -0.07 -0.05 -0.08 -0.04 1.21 0.97 1dx8A17 ILE 56 HG23 -0.12 0.03 0.05 -0.04 0.93 0.84 1dx8A17 ILE 56 HD13 -0.05 0.02 -0.01 -0.04 0.88 0.79 1dx8A17 LYS 57 H -0.11 0.18 -0.06 -0.55 8.42 7.88 1dx8A17 LYS 57 HA -0.06 0.34 1.05 -0.75 4.32 4.89 1dx8A17 LYS 57 HB2 -0.06 0.05 0.22 -0.04 1.87 2.04 1dx8A17 LYS 57 HB3 -0.04 0.00 0.23 -0.04 1.79 1.94 1dx8A17 LYS 57 HG2 -0.06 -0.35 0.11 -0.04 1.46 1.12 1dx8A17 LYS 57 HG3 -0.13 0.22 -0.43 -0.04 1.46 1.09 1dx8A17 LYS 57 HD2 -0.39 0.04 -0.07 -0.04 1.69 1.23 1dx8A17 LYS 57 HD3 -0.22 0.01 -0.09 -0.04 1.68 1.34 1dx8A17 LYS 57 HE2 -0.05 0.07 -0.01 -0.04 2.99 2.96 1dx8A17 LYS 57 HE3 -0.03 0.07 0.04 -0.04 2.99 3.02 1dx8A17 LYS 58 H -0.04 0.26 0.07 -0.55 8.42 8.16 1dx8A17 LYS 58 HA -0.02 0.18 0.91 -0.75 4.32 4.63 1dx8A17 LYS 58 HB2 -0.03 -0.02 -0.00 -0.04 1.87 1.78 1dx8A17 LYS 58 HB3 -0.02 0.03 0.08 -0.04 1.79 1.84 1dx8A17 LYS 58 HG2 -0.02 0.02 0.02 -0.04 1.46 1.44 1dx8A17 LYS 58 HG3 -0.02 0.18 -0.14 -0.04 1.46 1.43 1dx8A17 LYS 58 HD2 -0.03 0.01 -0.11 -0.04 1.69 1.51 1dx8A17 LYS 58 HD3 -0.04 -0.11 -0.17 -0.04 1.68 1.31 1dx8A17 LYS 58 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 1dx8A17 LYS 58 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.93 1dx8A17 VAL 59 H -0.01 0.23 0.21 -0.55 8.24 8.11 1dx8A17 VAL 59 HA -0.01 0.06 0.84 -0.75 4.13 4.26 1dx8A17 VAL 59 HB -0.01 0.03 -0.01 -0.04 2.12 2.09 1dx8A17 VAL 59 HG13 -0.01 0.00 -0.40 -0.04 0.97 0.52 1dx8A17 VAL 59 HG23 -0.01 -0.00 -0.10 -0.04 0.95 0.80 1dx8A17 ILE 60 H -0.01 0.18 0.15 -0.55 8.25 8.03 1dx8A17 ILE 60 HA 0.00 0.15 0.94 -0.75 4.18 4.52 1dx8A17 ILE 60 HB -0.00 0.00 0.20 -0.04 1.89 2.05 1dx8A17 ILE 60 HG12 -0.00 0.08 -0.12 -0.04 1.49 1.41 1dx8A17 ILE 60 HG13 -0.01 -0.18 -0.14 -0.04 1.21 0.84 1dx8A17 ILE 60 HG23 0.01 0.03 0.01 -0.04 0.93 0.93 1dx8A17 ILE 60 HD13 -0.00 0.02 -0.00 -0.04 0.88 0.85 1dx8A17 ALA 61 H 0.01 0.15 0.09 -0.55 8.40 8.10 1dx8A17 ALA 61 HA -0.01 0.21 0.82 -0.75 4.34 4.60 1dx8A17 ALA 61 HB3 -0.01 -0.02 -0.02 -0.04 1.41 1.33 1dx8A17 GLY 62 H -0.04 0.07 0.05 -0.55 8.43 7.96 1dx8A17 GLY 62 HA2 -0.04 -0.02 0.40 -0.51 4.01 3.84 1dx8A17 GLY 62 HA3 0.11 0.23 0.85 -0.51 4.01 4.69 1dx8A17 PHE 63 H -0.48 0.23 0.21 -0.55 8.34 7.75 1dx8A17 PHE 63 HA -0.00 0.13 0.53 -0.75 4.62 4.52 1dx8A17 PHE 63 HB2 -0.00 -0.05 0.06 -0.04 3.15 3.11 1dx8A17 PHE 63 HB3 -0.00 0.22 -0.27 -0.04 3.06 2.96 1dx8A17 PHE 63 HD2 -0.00 -0.13 -0.27 -0.04 7.28 6.84 1dx8A17 PHE 63 HE2 -0.01 0.01 -0.06 -0.04 7.38 7.29 1dx8A17 PHE 63 HZ -0.01 0.03 -0.02 -0.04 7.32 7.27 1dx8A17 ALA 64 H 0.16 0.21 0.04 -0.55 8.40 8.25 1dx8A17 ALA 64 HA -0.03 0.17 0.80 -0.75 4.34 4.53 1dx8A17 ALA 64 HB3 -0.01 0.03 0.05 -0.04 1.41 1.45 1dx8A17 GLU 65 H 0.36 0.15 -0.11 -0.55 8.60 8.44 1dx8A17 GLU 65 HA 0.08 0.25 0.83 -0.75 4.29 4.70 1dx8A17 GLU 65 HB2 0.05 0.07 0.17 -0.04 2.09 2.33 1dx8A17 GLU 65 HB3 0.09 -0.02 0.02 -0.04 1.99 2.04 1dx8A17 GLU 65 HG2 0.17 -0.08 0.00 -0.04 2.34 2.39 1dx8A17 GLU 65 HG3 0.13 0.01 -0.12 -0.04 2.34 2.32 1dx8A17 ASN 66 H 0.09 0.11 -0.39 -0.55 8.53 7.79 1dx8A17 ASN 66 HA 0.05 0.00 0.34 -0.75 4.76 4.39 1dx8A17 ASN 66 HB2 -0.05 -0.05 0.04 -0.04 2.88 2.77 1dx8A17 ASN 66 HB3 0.03 0.01 0.07 -0.04 2.79 2.86 1dx8A17 ASN 66 HD21 0.08 -0.03 -0.11 -0.04 7.03 6.93 1dx8A17 ASN 66 HD22 0.21 0.03 -0.07 -0.04 7.74 7.87 1dx8A17 GLN 67 H -0.05 0.03 0.17 -0.55 8.47 8.07 1dx8A17 GLN 67 HA 0.08 0.11 0.48 -0.75 4.36 4.27 1dx8A17 GLN 67 HB2 0.04 -0.03 0.18 -0.04 2.15 2.30 1dx8A17 GLN 67 HB3 0.04 0.24 -0.27 -0.04 2.02 1.99 1dx8A17 GLN 67 HG2 -0.01 -0.11 -0.06 -0.04 2.40 2.18 1dx8A17 GLN 67 HG3 -0.00 -0.01 -0.04 -0.04 2.39 2.29 1dx8A17 GLN 67 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 1dx8A17 GLN 67 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 1dx8A17 LYS 68 H -0.25 0.03 0.08 -0.55 8.42 7.73 1dx8A17 LYS 68 HA -0.07 0.21 0.67 -0.75 4.32 4.37 1dx8A17 LYS 68 HB2 -0.17 -0.11 0.18 -0.04 1.87 1.72 1dx8A17 LYS 68 HB3 -0.17 0.04 0.25 -0.04 1.79 1.86 1dx8A17 LYS 68 HG2 -0.05 0.07 0.03 -0.04 1.46 1.47 1dx8A17 LYS 68 HG3 -0.06 -0.03 0.04 -0.04 1.46 1.38 1dx8A17 LYS 68 HD2 -0.03 -0.00 0.03 -0.04 1.69 1.64 1dx8A17 LYS 68 HD3 -0.06 -0.02 0.07 -0.04 1.68 1.63 1dx8A17 LYS 68 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1dx8A17 LYS 68 HE3 -0.04 0.09 0.04 -0.04 2.99 3.04 1dx8A17 TYR 69 H 0.03 0.25 -0.62 -0.55 8.29 7.39 1dx8A17 TYR 69 HA 0.01 0.16 0.70 -0.75 4.56 4.67 1dx8A17 TYR 69 HB2 0.01 0.03 -0.05 -0.04 3.06 3.00 1dx8A17 TYR 69 HB3 0.01 -0.00 0.08 -0.04 2.98 3.02 1dx8A17 TYR 69 HD2 0.01 0.03 -0.06 -0.04 7.15 7.10 1dx8A17 TYR 69 HE2 0.01 0.02 -0.08 -0.04 6.85 6.76 1dx8A17 GLY 70 H 0.19 0.19 0.03 -0.55 8.43 8.29 1dx8A17 GLY 70 HA2 0.06 0.11 0.19 -0.51 4.01 3.86 1dx8A17 GLY 70 HA3 0.06 0.11 0.22 -0.51 4.01 3.90