============================================================================= 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 -8.822 -14.089 11.419 -99.200 -91.000 TYR 15 0.840 -4.777 -17.171 1.408 -99.200 -91.000 TYR 17 0.840 -8.032 -19.724 7.922 -99.200 -91.000 PHE 25 1.000 -3.988 -24.058 -3.378 -99.200 -91.000 PHE 34 1.000 -6.051 -16.386 11.777 -99.200 -91.000 PHE 41 1.000 -2.323 -20.707 8.127 -99.200 -91.000 PHE 53 1.000 -2.593 -15.425 7.186 -99.200 -91.000 PHE 63 1.000 -31.072 0.166 4.596 -99.200 -91.000 TYR 69 0.840 -39.035 15.791 -0.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dx8A9 MET 1 HA -0.02 -0.10 0.16 -0.75 4.52 3.81 1dx8A9 MET 1 HB2 -0.02 -0.01 0.05 -0.04 2.15 2.13 1dx8A9 MET 1 HB3 -0.01 0.02 0.13 -0.04 2.03 2.13 1dx8A9 MET 1 HG2 -0.01 0.00 -0.03 -0.04 2.63 2.55 1dx8A9 MET 1 HG3 -0.02 -0.03 0.01 -0.04 2.56 2.47 1dx8A9 MET 1 HE3 -0.02 -0.00 -0.00 -0.04 2.10 2.03 1dx8A9 GLU 2 H -0.02 0.05 0.11 -0.55 8.60 8.20 1dx8A9 GLU 2 HA -0.01 -0.12 0.54 -0.75 4.29 3.95 1dx8A9 GLU 2 HB2 0.00 -0.10 -0.15 -0.04 2.09 1.80 1dx8A9 GLU 2 HB3 -0.00 0.19 0.21 -0.04 1.99 2.35 1dx8A9 GLU 2 HG2 0.01 -0.07 0.12 -0.04 2.34 2.35 1dx8A9 GLU 2 HG3 0.02 -0.02 0.07 -0.04 2.34 2.37 1dx8A9 ILE 3 H -0.02 0.61 0.16 -0.55 8.25 8.45 1dx8A9 ILE 3 HA -0.02 0.12 0.89 -0.75 4.18 4.41 1dx8A9 ILE 3 HB -0.03 -0.10 0.01 -0.04 1.89 1.72 1dx8A9 ILE 3 HG12 -0.03 0.07 0.03 -0.04 1.49 1.52 1dx8A9 ILE 3 HG13 -0.04 0.02 0.16 -0.04 1.21 1.30 1dx8A9 ILE 3 HG23 -0.02 0.11 -0.39 -0.04 0.93 0.59 1dx8A9 ILE 3 HD13 -0.04 -0.01 -0.03 -0.04 0.88 0.76 1dx8A9 ASP 4 H -0.02 0.19 0.01 -0.55 8.40 8.03 1dx8A9 ASP 4 HA -0.05 0.00 0.43 -0.75 4.63 4.26 1dx8A9 ASP 4 HB2 -0.02 -0.07 0.04 -0.04 2.71 2.62 1dx8A9 ASP 4 HB3 -0.03 0.22 -0.04 -0.04 2.70 2.81 1dx8A9 GLU 5 H -0.03 0.02 0.10 -0.55 8.60 8.14 1dx8A9 GLU 5 HA 0.01 0.17 0.49 -0.75 4.29 4.21 1dx8A9 GLU 5 HB2 -0.01 0.15 -0.37 -0.04 2.09 1.83 1dx8A9 GLU 5 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.98 1dx8A9 GLU 5 HG2 0.01 -0.07 0.16 -0.04 2.34 2.39 1dx8A9 GLU 5 HG3 0.00 0.09 0.14 -0.04 2.34 2.53 1dx8A9 GLY 6 H 0.03 0.16 0.13 -0.55 8.43 8.20 1dx8A9 GLY 6 HA2 0.18 0.05 0.47 -0.51 4.01 4.20 1dx8A9 GLY 6 HA3 0.23 0.03 0.35 -0.51 4.01 4.12 1dx8A9 LYS 7 H 0.01 -0.21 -0.41 -0.55 8.42 7.24 1dx8A9 LYS 7 HA 0.16 0.31 0.66 -0.75 4.32 4.70 1dx8A9 LYS 7 HB2 -0.02 -0.19 0.01 -0.04 1.87 1.63 1dx8A9 LYS 7 HB3 -0.02 0.06 -0.11 -0.04 1.79 1.68 1dx8A9 LYS 7 HG2 -0.01 0.28 0.11 -0.04 1.46 1.80 1dx8A9 LYS 7 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.35 1dx8A9 LYS 7 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.54 1dx8A9 LYS 7 HD3 -0.04 0.04 -0.09 -0.04 1.68 1.54 1dx8A9 LYS 7 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.87 1dx8A9 LYS 7 HE3 -0.03 -0.05 -0.03 -0.04 2.99 2.85 1dx8A9 TYR 8 H 0.33 0.43 0.25 -0.55 8.29 8.76 1dx8A9 TYR 8 HA -0.07 0.19 0.71 -0.75 4.56 4.63 1dx8A9 TYR 8 HB2 -0.10 -0.05 -0.01 -0.04 3.06 2.86 1dx8A9 TYR 8 HB3 -0.22 -0.01 -0.29 -0.04 2.98 2.43 1dx8A9 TYR 8 HD2 -0.31 0.09 -0.54 -0.04 7.15 6.34 1dx8A9 TYR 8 HE2 -0.02 -0.02 -0.09 -0.04 6.85 6.68 1dx8A9 GLU 9 H 0.03 0.97 0.22 -0.55 8.60 9.27 1dx8A9 GLU 9 HA 0.10 0.35 1.07 -0.75 4.29 5.05 1dx8A9 GLU 9 HB2 -0.01 -0.03 -0.06 -0.04 2.09 1.95 1dx8A9 GLU 9 HB3 -0.01 0.08 0.14 -0.04 1.99 2.15 1dx8A9 GLU 9 HG2 0.00 0.10 -0.07 -0.04 2.34 2.34 1dx8A9 GLU 9 HG3 -0.02 0.00 -0.09 -0.04 2.34 2.20 1dx8A9 CYS 10 H 0.04 0.69 0.20 -0.55 8.50 8.88 1dx8A9 CYS 10 HA -0.48 0.18 0.53 -0.75 4.58 4.06 1dx8A9 CYS 10 HB2 -0.27 0.10 0.11 -0.04 2.97 2.86 1dx8A9 CYS 10 HB3 -0.10 -0.52 0.35 -0.04 2.97 2.66 1dx8A9 GLU 11 H -0.11 0.58 0.35 -0.55 8.60 8.87 1dx8A9 GLU 11 HA -0.04 0.10 0.38 -0.75 4.29 3.97 1dx8A9 GLU 11 HB2 -0.03 0.16 0.21 -0.04 2.09 2.39 1dx8A9 GLU 11 HB3 -0.02 -0.00 0.01 -0.04 1.99 1.93 1dx8A9 GLU 11 HG2 -0.02 -0.01 0.07 -0.04 2.34 2.35 1dx8A9 GLU 11 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 1dx8A9 ALA 12 H -0.12 -0.07 -0.44 -0.55 8.40 7.21 1dx8A9 ALA 12 HA -0.03 0.18 0.56 -0.75 4.34 4.29 1dx8A9 ALA 12 HB3 -0.07 -0.01 0.02 -0.04 1.41 1.31 1dx8A9 CYS 13 H -0.07 -0.16 -0.06 -0.55 8.50 7.66 1dx8A9 CYS 13 HA -0.00 0.31 0.91 -0.75 4.58 5.04 1dx8A9 CYS 13 HB2 0.02 0.12 -0.04 -0.04 2.97 3.02 1dx8A9 CYS 13 HB3 -0.02 -0.03 -0.18 -0.04 2.97 2.71 1dx8A9 GLY 14 H -0.02 -0.08 0.23 -0.55 8.43 8.01 1dx8A9 GLY 14 HA2 0.01 0.23 0.89 -0.51 4.01 4.63 1dx8A9 GLY 14 HA3 -0.00 0.11 0.30 -0.51 4.01 3.91 1dx8A9 TYR 15 H 0.12 -0.19 0.19 -0.55 8.29 7.85 1dx8A9 TYR 15 HA 0.04 0.21 0.53 -0.75 4.56 4.60 1dx8A9 TYR 15 HB2 0.06 0.04 0.02 -0.04 3.06 3.14 1dx8A9 TYR 15 HB3 0.05 -0.12 0.08 -0.04 2.98 2.95 1dx8A9 TYR 15 HD2 0.31 0.00 -0.20 -0.04 7.15 7.22 1dx8A9 TYR 15 HE2 0.24 -0.00 -0.19 -0.04 6.85 6.87 1dx8A9 ILE 16 H -1.40 0.18 0.12 -0.55 8.25 6.59 1dx8A9 ILE 16 HA 0.07 0.37 1.08 -0.75 4.18 4.95 1dx8A9 ILE 16 HB -0.29 -0.04 0.12 -0.04 1.89 1.64 1dx8A9 ILE 16 HG12 -0.12 -0.05 -0.61 -0.04 1.49 0.67 1dx8A9 ILE 16 HG13 -0.10 0.01 -0.11 -0.04 1.21 0.97 1dx8A9 ILE 16 HG23 -0.05 0.01 -0.15 -0.04 0.93 0.70 1dx8A9 ILE 16 HD13 -0.02 0.03 -0.12 -0.04 0.88 0.74 1dx8A9 TYR 17 H 0.47 0.68 0.27 -0.55 8.29 9.15 1dx8A9 TYR 17 HA 0.40 0.04 0.54 -0.75 4.56 4.79 1dx8A9 TYR 17 HB2 0.32 -0.01 0.02 -0.04 3.06 3.35 1dx8A9 TYR 17 HB3 0.23 -0.07 0.16 -0.04 2.98 3.27 1dx8A9 TYR 17 HD2 0.14 -0.01 -0.05 -0.04 7.15 7.18 1dx8A9 TYR 17 HE2 -0.07 -0.09 -0.08 -0.04 6.85 6.57 1dx8A9 GLU 18 H -0.42 0.18 0.10 -0.55 8.60 7.91 1dx8A9 GLU 18 HA -0.20 0.21 0.90 -0.75 4.29 4.45 1dx8A9 GLU 18 HB2 -0.17 0.04 0.17 -0.04 2.09 2.09 1dx8A9 GLU 18 HB3 -0.13 -0.04 0.02 -0.04 1.99 1.80 1dx8A9 GLU 18 HG2 -0.10 0.04 -0.20 -0.04 2.34 2.03 1dx8A9 GLU 18 HG3 -0.12 0.10 -0.23 -0.04 2.34 2.04 1dx8A9 PRO 19 HA -0.19 0.35 0.51 -0.51 4.44 4.60 1dx8A9 PRO 19 HB2 0.04 -0.01 -0.14 -0.04 2.28 2.13 1dx8A9 PRO 19 HB3 0.18 -0.16 0.23 -0.04 2.02 2.23 1dx8A9 PRO 19 HG2 0.02 -0.03 0.17 -0.04 2.03 2.15 1dx8A9 PRO 19 HG3 0.14 0.04 0.13 -0.04 2.03 2.30 1dx8A9 PRO 19 HD2 -0.07 0.08 0.15 -0.04 3.68 3.81 1dx8A9 PRO 19 HD3 -0.01 0.31 0.01 -0.04 3.65 3.93 1dx8A9 GLU 20 H -0.04 0.23 0.03 -0.55 8.60 8.28 1dx8A9 GLU 20 HA -0.01 -0.02 0.34 -0.75 4.29 3.84 1dx8A9 GLU 20 HB2 -0.02 0.03 0.14 -0.04 2.09 2.20 1dx8A9 GLU 20 HB3 -0.03 0.03 -0.03 -0.04 1.99 1.92 1dx8A9 GLU 20 HG2 -0.01 -0.02 0.11 -0.04 2.34 2.38 1dx8A9 GLU 20 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 1dx8A9 LYS 21 H -0.10 -0.10 -0.99 -0.55 8.42 6.68 1dx8A9 LYS 21 HA -0.03 0.11 0.76 -0.75 4.32 4.42 1dx8A9 LYS 21 HB2 -0.08 -0.14 -0.01 -0.04 1.87 1.60 1dx8A9 LYS 21 HB3 -0.06 0.15 0.02 -0.04 1.79 1.86 1dx8A9 LYS 21 HG2 -0.02 0.01 0.02 -0.04 1.46 1.43 1dx8A9 LYS 21 HG3 -0.04 -0.03 0.00 -0.04 1.46 1.35 1dx8A9 LYS 21 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1dx8A9 LYS 21 HD3 -0.01 0.10 -0.00 -0.04 1.68 1.73 1dx8A9 LYS 21 HE2 0.01 -0.00 0.07 -0.04 2.99 3.03 1dx8A9 LYS 21 HE3 -0.01 0.00 0.07 -0.04 2.99 3.02 1dx8A9 GLY 22 H -0.16 0.46 0.09 -0.55 8.43 8.27 1dx8A9 GLY 22 HA2 0.01 0.13 0.08 -0.51 4.01 3.71 1dx8A9 GLY 22 HA3 -0.03 0.04 0.31 -0.51 4.01 3.82 1dx8A9 ASP 23 H 0.14 0.18 0.10 -0.55 8.40 8.27 1dx8A9 ASP 23 HA 0.23 0.10 0.65 -0.75 4.63 4.86 1dx8A9 ASP 23 HB2 0.39 0.09 0.17 -0.04 2.71 3.32 1dx8A9 ASP 23 HB3 0.31 -0.13 0.31 -0.04 2.70 3.14 1dx8A9 LYS 24 H 0.13 0.63 -0.28 -0.55 8.42 8.34 1dx8A9 LYS 24 HA 0.11 0.05 0.26 -0.75 4.32 3.99 1dx8A9 LYS 24 HB2 0.13 0.09 0.11 -0.04 1.87 2.16 1dx8A9 LYS 24 HB3 0.21 0.00 -0.06 -0.04 1.79 1.90 1dx8A9 LYS 24 HG2 0.08 -0.03 0.04 -0.04 1.46 1.51 1dx8A9 LYS 24 HG3 0.07 0.10 0.03 -0.04 1.46 1.62 1dx8A9 LYS 24 HD2 0.06 0.02 0.02 -0.04 1.69 1.75 1dx8A9 LYS 24 HD3 0.10 -0.02 0.00 -0.04 1.68 1.72 1dx8A9 LYS 24 HE2 0.09 -0.01 -0.01 -0.04 2.99 3.01 1dx8A9 LYS 24 HE3 0.05 0.00 0.00 -0.04 2.99 3.00 1dx8A9 PHE 25 H 0.36 -0.00 -0.59 -0.55 8.34 7.56 1dx8A9 PHE 25 HA 0.06 0.13 0.51 -0.75 4.62 4.56 1dx8A9 PHE 25 HB2 0.14 -0.08 0.06 -0.04 3.15 3.23 1dx8A9 PHE 25 HB3 0.08 0.02 -0.04 -0.04 3.06 3.08 1dx8A9 PHE 25 HD2 0.06 -0.01 -0.08 -0.04 7.28 7.22 1dx8A9 PHE 25 HE2 0.05 0.01 -0.01 -0.04 7.38 7.39 1dx8A9 PHE 25 HZ 0.04 -0.01 0.00 -0.04 7.32 7.32 1dx8A9 ALA 26 H 0.24 0.44 -0.04 -0.55 8.40 8.50 1dx8A9 ALA 26 HA 0.05 0.18 0.82 -0.75 4.34 4.63 1dx8A9 ALA 26 HB3 0.21 -0.03 0.09 -0.04 1.41 1.64 1dx8A9 GLY 27 H 0.14 0.48 0.14 -0.55 8.43 8.64 1dx8A9 GLY 27 HA2 0.05 0.19 0.91 -0.51 4.01 4.65 1dx8A9 GLY 27 HA3 0.05 0.03 0.19 -0.51 4.01 3.77 1dx8A9 ILE 28 H 0.12 0.18 -0.12 -0.55 8.25 7.89 1dx8A9 ILE 28 HA 0.06 0.28 0.92 -0.75 4.18 4.68 1dx8A9 ILE 28 HB 0.17 -0.27 0.18 -0.04 1.89 1.92 1dx8A9 ILE 28 HG12 0.03 0.03 -0.06 -0.04 1.49 1.45 1dx8A9 ILE 28 HG13 0.10 0.20 -0.66 -0.04 1.21 0.81 1dx8A9 ILE 28 HG23 0.08 0.08 -0.07 -0.04 0.93 0.98 1dx8A9 ILE 28 HD13 0.22 -0.03 -0.07 -0.04 0.88 0.96 1dx8A9 PRO 29 HA 0.04 0.07 0.43 -0.51 4.44 4.47 1dx8A9 PRO 29 HB2 0.02 0.12 0.01 -0.04 2.28 2.38 1dx8A9 PRO 29 HB3 0.02 -0.04 0.07 -0.04 2.02 2.03 1dx8A9 PRO 29 HG2 0.02 0.11 -0.03 -0.04 2.03 2.09 1dx8A9 PRO 29 HG3 0.02 0.00 0.03 -0.04 2.03 2.03 1dx8A9 PRO 29 HD2 0.03 0.07 0.19 -0.04 3.68 3.93 1dx8A9 PRO 29 HD3 0.03 0.17 0.09 -0.04 3.65 3.90 1dx8A9 PRO 30 HA -0.02 0.09 -0.47 -0.51 4.44 3.54 1dx8A9 PRO 30 HB2 -0.00 -0.06 0.18 -0.04 2.28 2.35 1dx8A9 PRO 30 HB3 -0.01 0.13 0.21 -0.04 2.02 2.31 1dx8A9 PRO 30 HG2 0.01 -0.03 -0.03 -0.04 2.03 1.93 1dx8A9 PRO 30 HG3 0.01 -0.01 0.12 -0.04 2.03 2.11 1dx8A9 PRO 30 HD2 0.02 0.01 0.16 -0.04 3.68 3.83 1dx8A9 PRO 30 HD3 0.02 0.15 0.24 -0.04 3.65 4.02 1dx8A9 GLY 31 H -0.01 0.28 0.06 -0.55 8.43 8.22 1dx8A9 GLY 31 HA2 0.00 0.02 0.28 -0.51 4.01 3.81 1dx8A9 GLY 31 HA3 0.00 -0.08 0.23 -0.51 4.01 3.66 1dx8A9 THR 32 H 0.01 0.23 -0.80 -0.55 8.28 7.17 1dx8A9 THR 32 HA 0.02 0.18 0.85 -0.75 4.39 4.67 1dx8A9 THR 32 HB 0.04 0.06 0.04 -0.04 4.32 4.42 1dx8A9 THR 32 HG23 0.01 -0.02 -0.21 -0.04 1.22 0.95 1dx8A9 PRO 33 HA 0.14 0.06 0.47 -0.51 4.44 4.60 1dx8A9 PRO 33 HB2 0.07 -0.13 0.03 -0.04 2.28 2.21 1dx8A9 PRO 33 HB3 0.08 0.07 0.07 -0.04 2.02 2.19 1dx8A9 PRO 33 HG2 -0.00 -0.05 0.05 -0.04 2.03 1.99 1dx8A9 PRO 33 HG3 0.02 0.10 0.03 -0.04 2.03 2.15 1dx8A9 PRO 33 HD2 0.00 0.16 0.18 -0.04 3.68 3.99 1dx8A9 PRO 33 HD3 0.02 0.24 0.01 -0.04 3.65 3.88 1dx8A9 PHE 34 H 0.35 0.23 0.20 -0.55 8.34 8.57 1dx8A9 PHE 34 HA -0.59 0.08 0.30 -0.75 4.62 3.66 1dx8A9 PHE 34 HB2 -0.13 0.08 0.08 -0.04 3.15 3.14 1dx8A9 PHE 34 HB3 -0.56 -0.05 0.07 -0.04 3.06 2.48 1dx8A9 PHE 34 HD2 -1.24 -0.04 -0.16 -0.04 7.28 5.80 1dx8A9 PHE 34 HE2 -0.63 -0.00 -0.09 -0.04 7.38 6.61 1dx8A9 PHE 34 HZ -0.11 0.30 -0.02 -0.04 7.32 7.44 1dx8A9 VAL 35 H 0.00 -0.02 -0.48 -0.55 8.24 7.19 1dx8A9 VAL 35 HA -0.26 0.11 0.38 -0.75 4.13 3.60 1dx8A9 VAL 35 HB -0.03 0.05 0.02 -0.04 2.12 2.13 1dx8A9 VAL 35 HG13 0.13 -0.02 -0.01 -0.04 0.97 1.03 1dx8A9 VAL 35 HG23 0.00 -0.04 -0.10 -0.04 0.95 0.77 1dx8A9 ASP 36 H -0.14 0.36 -0.37 -0.55 8.40 7.70 1dx8A9 ASP 36 HA -0.11 0.09 0.53 -0.75 4.63 4.38 1dx8A9 ASP 36 HB2 -0.05 -0.12 0.07 -0.04 2.71 2.56 1dx8A9 ASP 36 HB3 -0.07 0.05 -0.06 -0.04 2.70 2.57 1dx8A9 LEU 37 H -0.45 0.17 -0.54 -0.55 8.37 7.00 1dx8A9 LEU 37 HA -0.31 -0.04 0.27 -0.75 4.35 3.51 1dx8A9 LEU 37 HB2 -0.94 0.24 0.05 -0.04 1.64 0.95 1dx8A9 LEU 37 HB3 -0.73 -0.07 0.02 -0.04 1.64 0.81 1dx8A9 LEU 37 HG -0.81 -0.00 0.01 -0.04 1.64 0.80 1dx8A9 LEU 37 HD13 -2.44 -0.02 -0.01 -0.04 0.93 -1.57 1dx8A9 LEU 37 HD23 -0.64 -0.03 -0.03 -0.04 0.89 0.15 1dx8A9 SER 38 H -0.10 0.02 0.12 -0.55 8.46 7.96 1dx8A9 SER 38 HA -0.06 0.11 0.39 -0.75 4.49 4.17 1dx8A9 SER 38 HB2 0.03 0.05 0.13 -0.04 3.95 4.11 1dx8A9 SER 38 HB3 0.02 -0.14 -0.12 -0.04 3.93 3.65 1dx8A9 ASP 39 H -0.05 0.15 0.16 -0.55 8.40 8.11 1dx8A9 ASP 39 HA -0.07 0.13 0.36 -0.75 4.63 4.29 1dx8A9 ASP 39 HB2 -0.04 0.04 0.16 -0.04 2.71 2.82 1dx8A9 ASP 39 HB3 -0.03 -0.03 0.05 -0.04 2.70 2.65 1dx8A9 SER 40 H -0.02 -0.01 -0.54 -0.55 8.46 7.35 1dx8A9 SER 40 HA -0.01 0.19 0.81 -0.75 4.49 4.74 1dx8A9 SER 40 HB2 -0.02 -0.06 -0.02 -0.04 3.95 3.81 1dx8A9 SER 40 HB3 -0.02 0.02 0.13 -0.04 3.93 4.01 1dx8A9 PHE 41 H 0.05 0.50 -0.32 -0.55 8.34 8.03 1dx8A9 PHE 41 HA -0.10 0.01 0.38 -0.75 4.62 4.15 1dx8A9 PHE 41 HB2 -0.24 -0.10 0.09 -0.04 3.15 2.87 1dx8A9 PHE 41 HB3 -0.31 0.04 0.07 -0.04 3.06 2.82 1dx8A9 PHE 41 HD2 -0.30 -0.06 -0.10 -0.04 7.28 6.78 1dx8A9 PHE 41 HE2 -0.64 -0.09 -0.12 -0.04 7.38 6.49 1dx8A9 PHE 41 HZ -0.06 -0.11 -0.04 -0.04 7.32 7.06 1dx8A9 MET 42 H -0.62 0.12 0.19 -0.55 8.47 7.60 1dx8A9 MET 42 HA -0.21 0.32 0.81 -0.75 4.52 4.69 1dx8A9 MET 42 HB2 -0.25 -0.04 -0.00 -0.04 2.15 1.81 1dx8A9 MET 42 HB3 -0.14 0.09 -0.04 -0.04 2.03 1.90 1dx8A9 MET 42 HG2 -0.11 0.04 -0.31 -0.04 2.63 2.21 1dx8A9 MET 42 HG3 -0.14 -0.01 0.03 -0.04 2.56 2.39 1dx8A9 MET 42 HE3 -0.04 0.01 -0.06 -0.04 2.10 1.98 1dx8A9 CYS 43 H -0.04 0.58 -0.05 -0.55 8.50 8.45 1dx8A9 CYS 43 HA 0.09 0.14 0.42 -0.75 4.58 4.48 1dx8A9 CYS 43 HB2 0.20 0.19 0.00 -0.04 2.97 3.32 1dx8A9 CYS 43 HB3 -0.01 -0.32 0.14 -0.04 2.97 2.74 1dx8A9 PRO 44 HA -0.05 0.21 0.39 -0.51 4.44 4.47 1dx8A9 PRO 44 HB2 0.17 0.06 -0.00 -0.04 2.28 2.46 1dx8A9 PRO 44 HB3 0.07 0.11 -0.05 -0.04 2.02 2.10 1dx8A9 PRO 44 HG2 -0.53 0.02 -0.03 -0.04 2.03 1.45 1dx8A9 PRO 44 HG3 0.08 0.00 0.03 -0.04 2.03 2.09 1dx8A9 PRO 44 HD2 -0.43 -0.03 0.17 -0.04 3.68 3.35 1dx8A9 PRO 44 HD3 -0.06 0.29 0.23 -0.04 3.65 4.07 1dx8A9 ALA 45 H -0.16 -0.17 -0.50 -0.55 8.40 7.03 1dx8A9 ALA 45 HA 0.05 0.29 0.84 -0.75 4.34 4.77 1dx8A9 ALA 45 HB3 0.04 -0.00 -0.04 -0.04 1.41 1.36 1dx8A9 CYS 46 H -0.04 -0.18 -0.04 -0.55 8.50 7.69 1dx8A9 CYS 46 HA -0.00 0.32 0.79 -0.75 4.58 4.93 1dx8A9 CYS 46 HB2 -0.01 0.14 0.04 -0.04 2.97 3.10 1dx8A9 CYS 46 HB3 -0.00 -0.04 -0.25 -0.04 2.97 2.64 1dx8A9 ARG 47 H -0.04 0.25 0.02 -0.55 8.46 8.12 1dx8A9 ARG 47 HA -0.08 0.14 0.32 -0.75 4.34 3.96 1dx8A9 ARG 47 HB2 -0.03 -0.04 -0.43 -0.04 1.90 1.36 1dx8A9 ARG 47 HB3 -0.03 0.12 0.07 -0.04 1.80 1.93 1dx8A9 ARG 47 HG2 -0.06 -0.03 0.12 -0.04 1.67 1.66 1dx8A9 ARG 47 HG3 -0.05 0.01 -0.01 -0.04 1.67 1.59 1dx8A9 ARG 47 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.16 1dx8A9 ARG 47 HD3 -0.03 -0.03 0.02 -0.04 3.22 3.15 1dx8A9 SER 48 H -0.01 -0.18 -0.58 -0.55 8.46 7.14 1dx8A9 SER 48 HA 0.01 0.17 0.42 -0.75 4.49 4.33 1dx8A9 SER 48 HB2 -0.04 -0.21 -0.01 -0.04 3.95 3.65 1dx8A9 SER 48 HB3 0.01 0.10 0.01 -0.04 3.93 4.01 1dx8A9 PRO 49 HA 0.05 0.24 0.46 -0.51 4.44 4.68 1dx8A9 PRO 49 HB2 0.08 -0.09 0.03 -0.04 2.28 2.26 1dx8A9 PRO 49 HB3 0.04 0.11 0.11 -0.04 2.02 2.24 1dx8A9 PRO 49 HG2 0.08 -0.04 0.06 -0.04 2.03 2.09 1dx8A9 PRO 49 HG3 0.04 0.10 0.08 -0.04 2.03 2.21 1dx8A9 PRO 49 HD2 0.04 0.04 0.21 -0.04 3.68 3.93 1dx8A9 PRO 49 HD3 0.02 0.22 0.21 -0.04 3.65 4.06 1dx8A9 LYS 50 H 0.12 0.55 0.19 -0.55 8.42 8.73 1dx8A9 LYS 50 HA 0.43 -0.04 0.23 -0.75 4.32 4.19 1dx8A9 LYS 50 HB2 0.25 0.13 0.12 -0.04 1.87 2.32 1dx8A9 LYS 50 HB3 0.04 0.02 0.03 -0.04 1.79 1.85 1dx8A9 LYS 50 HG2 -0.06 -0.04 -0.09 -0.04 1.46 1.23 1dx8A9 LYS 50 HG3 -0.52 -0.08 -0.02 -0.04 1.46 0.80 1dx8A9 LYS 50 HD2 -0.79 -0.04 -0.08 -0.04 1.69 0.74 1dx8A9 LYS 50 HD3 -0.27 0.08 -0.10 -0.04 1.68 1.36 1dx8A9 LYS 50 HE2 -1.88 -0.09 -0.09 -0.04 2.99 0.89 1dx8A9 LYS 50 HE3 -0.69 0.12 -0.07 -0.04 2.99 2.31 1dx8A9 ASN 51 H 0.17 0.05 -0.56 -0.55 8.53 7.64 1dx8A9 ASN 51 HA 0.21 0.10 0.38 -0.75 4.76 4.69 1dx8A9 ASN 51 HB2 0.10 -0.05 0.04 -0.04 2.88 2.93 1dx8A9 ASN 51 HB3 0.10 0.02 -0.04 -0.04 2.79 2.83 1dx8A9 ASN 51 HD21 0.05 -0.01 0.02 -0.04 7.03 7.05 1dx8A9 ASN 51 HD22 0.04 0.00 0.02 -0.04 7.74 7.76 1dx8A9 GLN 52 H 0.30 0.78 -0.46 -0.55 8.47 8.54 1dx8A9 GLN 52 HA 0.08 0.11 0.53 -0.75 4.36 4.32 1dx8A9 GLN 52 HB2 0.10 0.25 0.09 -0.04 2.15 2.56 1dx8A9 GLN 52 HB3 -0.09 -0.21 -0.04 -0.04 2.02 1.64 1dx8A9 GLN 52 HG2 0.04 0.04 -0.01 -0.04 2.40 2.42 1dx8A9 GLN 52 HG3 -0.00 -0.04 0.03 -0.04 2.39 2.34 1dx8A9 GLN 52 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 1dx8A9 GLN 52 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 1dx8A9 PHE 53 H 0.59 0.49 -0.38 -0.55 8.34 8.49 1dx8A9 PHE 53 HA 0.11 -0.03 0.46 -0.75 4.62 4.41 1dx8A9 PHE 53 HB2 0.25 0.29 0.08 -0.04 3.15 3.72 1dx8A9 PHE 53 HB3 -0.14 -0.10 -0.21 -0.04 3.06 2.57 1dx8A9 PHE 53 HD2 0.26 0.06 -0.20 -0.04 7.28 7.36 1dx8A9 PHE 53 HE2 0.35 0.02 -0.33 -0.04 7.38 7.39 1dx8A9 PHE 53 HZ 0.13 -0.13 -0.12 -0.04 7.32 7.15 1dx8A9 LYS 54 H 0.10 0.66 0.25 -0.55 8.42 8.87 1dx8A9 LYS 54 HA 0.08 0.14 0.94 -0.75 4.32 4.72 1dx8A9 LYS 54 HB2 0.02 0.01 -0.03 -0.04 1.87 1.83 1dx8A9 LYS 54 HB3 -0.01 0.02 0.26 -0.04 1.79 2.01 1dx8A9 LYS 54 HG2 -0.05 0.05 -0.04 -0.04 1.46 1.39 1dx8A9 LYS 54 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1dx8A9 LYS 54 HD2 -0.03 -0.00 0.03 -0.04 1.69 1.64 1dx8A9 LYS 54 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 1dx8A9 LYS 54 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 1dx8A9 LYS 54 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1dx8A9 SER 55 H -0.20 0.14 0.10 -0.55 8.46 7.95 1dx8A9 SER 55 HA -1.39 0.19 0.47 -0.75 4.49 3.01 1dx8A9 SER 55 HB2 -1.33 0.01 0.09 -0.04 3.95 2.68 1dx8A9 SER 55 HB3 -0.34 0.02 0.10 -0.04 3.93 3.67 1dx8A9 ILE 56 H -0.36 0.16 0.12 -0.55 8.25 7.62 1dx8A9 ILE 56 HA -0.12 0.21 0.72 -0.75 4.18 4.24 1dx8A9 ILE 56 HB -0.08 0.03 0.10 -0.04 1.89 1.91 1dx8A9 ILE 56 HG12 -0.10 0.01 -0.32 -0.04 1.49 1.03 1dx8A9 ILE 56 HG13 -0.13 -0.13 -0.01 -0.04 1.21 0.90 1dx8A9 ILE 56 HG23 -0.09 0.02 -0.29 -0.04 0.93 0.53 1dx8A9 ILE 56 HD13 -0.05 -0.00 -0.09 -0.04 0.88 0.69 1dx8A9 LYS 57 H -0.12 0.15 -0.09 -0.55 8.42 7.80 1dx8A9 LYS 57 HA -0.06 0.20 0.89 -0.75 4.32 4.60 1dx8A9 LYS 57 HB2 -0.08 -0.13 0.13 -0.04 1.87 1.74 1dx8A9 LYS 57 HB3 -0.06 0.04 0.21 -0.04 1.79 1.94 1dx8A9 LYS 57 HG2 -0.03 0.08 0.07 -0.04 1.46 1.54 1dx8A9 LYS 57 HG3 -0.03 -0.07 0.06 -0.04 1.46 1.38 1dx8A9 LYS 57 HD2 -0.02 -0.02 0.06 -0.04 1.69 1.67 1dx8A9 LYS 57 HD3 -0.01 0.03 0.08 -0.04 1.68 1.73 1dx8A9 LYS 57 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 1dx8A9 LYS 57 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 1dx8A9 LYS 58 H -0.05 0.51 -0.22 -0.55 8.42 8.11 1dx8A9 LYS 58 HA -0.03 0.13 0.88 -0.75 4.32 4.54 1dx8A9 LYS 58 HB2 -0.04 -0.01 -0.00 -0.04 1.87 1.77 1dx8A9 LYS 58 HB3 -0.03 -0.00 0.06 -0.04 1.79 1.77 1dx8A9 LYS 58 HG2 -0.02 0.03 0.04 -0.04 1.46 1.46 1dx8A9 LYS 58 HG3 -0.03 -0.02 -0.08 -0.04 1.46 1.28 1dx8A9 LYS 58 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.60 1dx8A9 LYS 58 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 1dx8A9 LYS 58 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.88 1dx8A9 LYS 58 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 1dx8A9 VAL 59 H -0.02 0.27 0.18 -0.55 8.24 8.12 1dx8A9 VAL 59 HA -0.01 0.04 0.95 -0.75 4.13 4.35 1dx8A9 VAL 59 HB 0.00 0.06 -0.00 -0.04 2.12 2.13 1dx8A9 VAL 59 HG13 -0.01 0.06 -0.47 -0.04 0.97 0.51 1dx8A9 VAL 59 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.84 1dx8A9 ILE 60 H -0.00 0.17 0.20 -0.55 8.25 8.08 1dx8A9 ILE 60 HA -0.01 0.21 0.91 -0.75 4.18 4.54 1dx8A9 ILE 60 HB -0.02 0.00 0.06 -0.04 1.89 1.90 1dx8A9 ILE 60 HG12 -0.02 -0.11 -0.40 -0.04 1.49 0.93 1dx8A9 ILE 60 HG13 -0.02 0.04 -0.08 -0.04 1.21 1.11 1dx8A9 ILE 60 HG23 -0.03 -0.02 -0.06 -0.04 0.93 0.79 1dx8A9 ILE 60 HD13 -0.02 0.08 -0.05 -0.04 0.88 0.86 1dx8A9 ALA 61 H 0.00 0.19 0.01 -0.55 8.40 8.06 1dx8A9 ALA 61 HA 0.06 0.14 0.74 -0.75 4.34 4.52 1dx8A9 ALA 61 HB3 0.03 0.03 0.01 -0.04 1.41 1.44 1dx8A9 GLY 62 H -0.00 0.19 -0.08 -0.55 8.43 7.99 1dx8A9 GLY 62 HA2 -0.03 0.01 0.33 -0.51 4.01 3.82 1dx8A9 GLY 62 HA3 0.02 0.24 0.82 -0.51 4.01 4.58 1dx8A9 PHE 63 H 0.17 0.14 -0.15 -0.55 8.34 7.95 1dx8A9 PHE 63 HA -0.01 0.11 0.65 -0.75 4.62 4.62 1dx8A9 PHE 63 HB2 -0.01 -0.06 0.13 -0.04 3.15 3.16 1dx8A9 PHE 63 HB3 -0.01 0.03 0.14 -0.04 3.06 3.18 1dx8A9 PHE 63 HD2 -0.01 0.03 -0.03 -0.04 7.28 7.23 1dx8A9 PHE 63 HE2 -0.01 0.01 -0.00 -0.04 7.38 7.34 1dx8A9 PHE 63 HZ -0.01 -0.00 -0.00 -0.04 7.32 7.27 1dx8A9 ALA 64 H 0.05 0.26 0.21 -0.55 8.40 8.38 1dx8A9 ALA 64 HA 0.10 0.14 0.70 -0.75 4.34 4.52 1dx8A9 ALA 64 HB3 0.03 0.02 -0.03 -0.04 1.41 1.39 1dx8A9 GLU 65 H 0.03 0.12 0.12 -0.55 8.60 8.32 1dx8A9 GLU 65 HA 0.02 0.21 0.85 -0.75 4.29 4.62 1dx8A9 GLU 65 HB2 0.02 -0.04 0.16 -0.04 2.09 2.20 1dx8A9 GLU 65 HB3 0.04 0.03 -0.13 -0.04 1.99 1.90 1dx8A9 GLU 65 HG2 0.03 -0.04 -0.03 -0.04 2.34 2.26 1dx8A9 GLU 65 HG3 0.02 0.01 -0.29 -0.04 2.34 2.04 1dx8A9 ASN 66 H -0.01 0.19 0.16 -0.55 8.53 8.33 1dx8A9 ASN 66 HA -0.02 0.14 0.94 -0.75 4.76 5.06 1dx8A9 ASN 66 HB2 -0.06 -0.07 -0.05 -0.04 2.88 2.66 1dx8A9 ASN 66 HB3 -0.10 0.07 0.04 -0.04 2.79 2.76 1dx8A9 ASN 66 HD21 -0.16 0.01 -0.07 -0.04 7.03 6.77 1dx8A9 ASN 66 HD22 -0.08 -0.01 -0.04 -0.04 7.74 7.57 1dx8A9 GLN 67 H -0.01 0.10 0.13 -0.55 8.47 8.14 1dx8A9 GLN 67 HA 0.01 0.09 0.67 -0.75 4.36 4.37 1dx8A9 GLN 67 HB2 0.01 -0.03 0.08 -0.04 2.15 2.17 1dx8A9 GLN 67 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 1dx8A9 GLN 67 HG2 -0.00 -0.00 0.08 -0.04 2.40 2.43 1dx8A9 GLN 67 HG3 -0.00 0.04 -0.05 -0.04 2.39 2.34 1dx8A9 GLN 67 HE21 0.00 0.00 0.00 -0.04 6.97 6.93 1dx8A9 GLN 67 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 1dx8A9 LYS 68 H 0.04 0.03 0.15 -0.55 8.42 8.08 1dx8A9 LYS 68 HA 0.07 -0.02 0.35 -0.75 4.32 3.97 1dx8A9 LYS 68 HB2 0.02 0.08 -0.64 -0.04 1.87 1.28 1dx8A9 LYS 68 HB3 0.04 0.02 0.12 -0.04 1.79 1.93 1dx8A9 LYS 68 HG2 0.04 -0.01 0.09 -0.04 1.46 1.54 1dx8A9 LYS 68 HG3 0.02 -0.05 -0.05 -0.04 1.46 1.35 1dx8A9 LYS 68 HD2 0.02 0.04 -0.03 -0.04 1.69 1.68 1dx8A9 LYS 68 HD3 0.03 0.01 0.04 -0.04 1.68 1.71 1dx8A9 LYS 68 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 1dx8A9 LYS 68 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1dx8A9 TYR 69 H 0.13 0.14 0.18 -0.55 8.29 8.19 1dx8A9 TYR 69 HA 0.00 0.19 0.79 -0.75 4.56 4.79 1dx8A9 TYR 69 HB2 0.00 -0.07 -0.17 -0.04 3.06 2.78 1dx8A9 TYR 69 HB3 0.00 -0.01 -0.04 -0.04 2.98 2.88 1dx8A9 TYR 69 HD2 0.00 0.01 -0.10 -0.04 7.15 7.02 1dx8A9 TYR 69 HE2 0.00 -0.01 -0.00 -0.04 6.85 6.80 1dx8A9 GLY 70 H -0.20 0.11 0.03 -0.55 8.43 7.83 1dx8A9 GLY 70 HA2 0.06 0.21 0.60 -0.51 4.01 4.37 1dx8A9 GLY 70 HA3 0.04 0.04 0.19 -0.51 4.01 3.77