============================================================================= 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 -8.642 -13.949 11.843 -99.200 -91.000 TYR 15 0.840 -5.144 -16.638 1.435 -99.200 -91.000 TYR 17 0.840 -8.132 -19.522 7.922 -99.200 -91.000 PHE 25 1.000 -6.640 -23.192 -2.381 -99.200 -91.000 PHE 34 1.000 -5.937 -16.387 11.823 -99.200 -91.000 PHE 41 1.000 -2.144 -20.664 7.953 -99.200 -91.000 PHE 53 1.000 -2.742 -15.286 7.211 -99.200 -91.000 PHE 63 1.000 -20.360 2.839 -2.691 -99.200 -91.000 TYR 69 0.840 -16.104 -6.001 -6.535 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dx8A12 MET 1 HA -0.02 0.01 0.16 -0.75 4.52 3.92 1dx8A12 MET 1 HB2 -0.05 0.02 0.02 -0.04 2.15 2.11 1dx8A12 MET 1 HB3 -0.03 -0.07 0.03 -0.04 2.03 1.92 1dx8A12 MET 1 HG2 0.04 -0.03 -0.12 -0.04 2.63 2.48 1dx8A12 MET 1 HG3 0.03 0.01 -0.01 -0.04 2.56 2.55 1dx8A12 MET 1 HE3 0.08 0.00 -0.04 -0.04 2.10 2.10 1dx8A12 GLU 2 H -0.03 0.21 -0.05 -0.55 8.60 8.18 1dx8A12 GLU 2 HA -0.01 0.06 0.79 -0.75 4.29 4.38 1dx8A12 GLU 2 HB2 0.00 -0.00 -0.24 -0.04 2.09 1.81 1dx8A12 GLU 2 HB3 -0.01 0.00 0.17 -0.04 1.99 2.11 1dx8A12 GLU 2 HG2 -0.00 -0.03 -0.08 -0.04 2.34 2.18 1dx8A12 GLU 2 HG3 0.00 0.00 0.02 -0.04 2.34 2.32 1dx8A12 ILE 3 H -0.03 0.27 -0.14 -0.55 8.25 7.80 1dx8A12 ILE 3 HA -0.02 0.07 0.84 -0.75 4.18 4.32 1dx8A12 ILE 3 HB -0.04 0.12 0.03 -0.04 1.89 1.95 1dx8A12 ILE 3 HG12 -0.04 0.01 -0.13 -0.04 1.49 1.29 1dx8A12 ILE 3 HG13 -0.05 -0.19 -0.14 -0.04 1.21 0.79 1dx8A12 ILE 3 HG23 -0.04 -0.02 -0.29 -0.04 0.93 0.54 1dx8A12 ILE 3 HD13 -0.06 0.02 -0.11 -0.04 0.88 0.68 1dx8A12 ASP 4 H -0.00 -0.00 0.18 -0.55 8.40 8.03 1dx8A12 ASP 4 HA -0.02 0.11 0.51 -0.75 4.63 4.47 1dx8A12 ASP 4 HB2 -0.01 0.04 -0.65 -0.04 2.71 2.05 1dx8A12 ASP 4 HB3 0.00 0.00 -0.11 -0.04 2.70 2.55 1dx8A12 GLU 5 H 0.01 0.08 0.15 -0.55 8.60 8.30 1dx8A12 GLU 5 HA 0.03 0.14 0.46 -0.75 4.29 4.16 1dx8A12 GLU 5 HB2 0.01 -0.01 0.24 -0.04 2.09 2.29 1dx8A12 GLU 5 HB3 0.02 -0.00 0.21 -0.04 1.99 2.18 1dx8A12 GLU 5 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 1dx8A12 GLU 5 HG3 0.01 0.02 0.06 -0.04 2.34 2.39 1dx8A12 GLY 6 H 0.08 0.73 0.36 -0.55 8.43 9.05 1dx8A12 GLY 6 HA2 0.20 -0.07 0.39 -0.51 4.01 4.02 1dx8A12 GLY 6 HA3 0.30 0.04 0.29 -0.51 4.01 4.13 1dx8A12 LYS 7 H 0.10 -0.11 -0.91 -0.55 8.42 6.95 1dx8A12 LYS 7 HA 0.19 0.29 0.64 -0.75 4.32 4.68 1dx8A12 LYS 7 HB2 0.04 -0.12 0.03 -0.04 1.87 1.77 1dx8A12 LYS 7 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 1dx8A12 LYS 7 HG2 0.00 0.00 -0.09 -0.04 1.46 1.34 1dx8A12 LYS 7 HG3 0.06 0.22 0.03 -0.04 1.46 1.73 1dx8A12 LYS 7 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 1dx8A12 LYS 7 HD3 0.00 -0.10 0.05 -0.04 1.68 1.59 1dx8A12 LYS 7 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 1dx8A12 LYS 7 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 1dx8A12 TYR 8 H 0.46 0.39 0.29 -0.55 8.29 8.88 1dx8A12 TYR 8 HA -0.06 0.18 0.78 -0.75 4.56 4.71 1dx8A12 TYR 8 HB2 0.24 -0.04 0.03 -0.04 3.06 3.25 1dx8A12 TYR 8 HB3 -0.03 -0.01 -0.23 -0.04 2.98 2.67 1dx8A12 TYR 8 HD2 -0.53 0.08 -0.74 -0.04 7.15 5.92 1dx8A12 TYR 8 HE2 -0.24 -0.00 -0.12 -0.04 6.85 6.44 1dx8A12 GLU 9 H -0.02 0.82 0.23 -0.55 8.60 9.08 1dx8A12 GLU 9 HA 0.05 0.33 1.10 -0.75 4.29 5.02 1dx8A12 GLU 9 HB2 -0.05 0.04 -0.06 -0.04 2.09 1.99 1dx8A12 GLU 9 HB3 -0.04 -0.02 -0.18 -0.04 1.99 1.71 1dx8A12 GLU 9 HG2 -0.08 0.02 -0.04 -0.04 2.34 2.20 1dx8A12 GLU 9 HG3 -0.08 0.20 0.30 -0.04 2.34 2.72 1dx8A12 CYS 10 H -0.10 0.69 0.20 -0.55 8.50 8.74 1dx8A12 CYS 10 HA -0.58 0.19 0.56 -0.75 4.58 3.99 1dx8A12 CYS 10 HB2 -0.47 0.10 0.12 -0.04 2.97 2.67 1dx8A12 CYS 10 HB3 -0.14 -0.51 0.36 -0.04 2.97 2.64 1dx8A12 GLU 11 H -0.12 0.56 0.37 -0.55 8.60 8.87 1dx8A12 GLU 11 HA -0.05 0.09 0.37 -0.75 4.29 3.95 1dx8A12 GLU 11 HB2 -0.03 0.15 0.23 -0.04 2.09 2.40 1dx8A12 GLU 11 HB3 -0.02 0.00 0.02 -0.04 1.99 1.94 1dx8A12 GLU 11 HG2 -0.04 -0.00 0.06 -0.04 2.34 2.32 1dx8A12 GLU 11 HG3 -0.04 0.03 0.05 -0.04 2.34 2.33 1dx8A12 ALA 12 H -0.09 -0.08 -0.46 -0.55 8.40 7.22 1dx8A12 ALA 12 HA -0.02 0.18 0.55 -0.75 4.34 4.30 1dx8A12 ALA 12 HB3 -0.02 -0.02 0.04 -0.04 1.41 1.37 1dx8A12 CYS 13 H -0.06 -0.16 -0.04 -0.55 8.50 7.70 1dx8A12 CYS 13 HA -0.00 0.31 0.92 -0.75 4.58 5.05 1dx8A12 CYS 13 HB2 0.02 0.11 -0.02 -0.04 2.97 3.03 1dx8A12 CYS 13 HB3 -0.00 -0.03 -0.13 -0.04 2.97 2.77 1dx8A12 GLY 14 H -0.03 -0.06 0.23 -0.55 8.43 8.01 1dx8A12 GLY 14 HA2 -0.01 0.23 0.88 -0.51 4.01 4.60 1dx8A12 GLY 14 HA3 -0.03 0.11 0.29 -0.51 4.01 3.87 1dx8A12 TYR 15 H 0.08 -0.18 0.18 -0.55 8.29 7.82 1dx8A12 TYR 15 HA 0.03 0.21 0.54 -0.75 4.56 4.59 1dx8A12 TYR 15 HB2 0.05 0.03 0.02 -0.04 3.06 3.13 1dx8A12 TYR 15 HB3 0.01 -0.13 0.08 -0.04 2.98 2.90 1dx8A12 TYR 15 HD2 0.27 -0.01 -0.23 -0.04 7.15 7.14 1dx8A12 TYR 15 HE2 0.34 -0.01 -0.20 -0.04 6.85 6.94 1dx8A12 ILE 16 H -1.38 0.18 0.13 -0.55 8.25 6.63 1dx8A12 ILE 16 HA 0.05 0.38 1.12 -0.75 4.18 4.98 1dx8A12 ILE 16 HB -0.27 -0.05 0.13 -0.04 1.89 1.66 1dx8A12 ILE 16 HG12 -0.13 -0.03 -0.56 -0.04 1.49 0.73 1dx8A12 ILE 16 HG13 -0.10 -0.00 -0.10 -0.04 1.21 0.96 1dx8A12 ILE 16 HG23 -0.03 0.03 -0.12 -0.04 0.93 0.77 1dx8A12 ILE 16 HD13 -0.04 0.05 -0.11 -0.04 0.88 0.75 1dx8A12 TYR 17 H 0.53 0.51 0.17 -0.55 8.29 8.95 1dx8A12 TYR 17 HA 0.52 0.04 0.55 -0.75 4.56 4.92 1dx8A12 TYR 17 HB2 0.63 -0.02 -0.01 -0.04 3.06 3.62 1dx8A12 TYR 17 HB3 0.48 -0.06 0.14 -0.04 2.98 3.49 1dx8A12 TYR 17 HD2 0.17 -0.01 -0.04 -0.04 7.15 7.24 1dx8A12 TYR 17 HE2 -0.11 -0.09 -0.08 -0.04 6.85 6.52 1dx8A12 GLU 18 H -0.35 0.17 0.12 -0.55 8.60 7.98 1dx8A12 GLU 18 HA -0.16 0.21 0.87 -0.75 4.29 4.47 1dx8A12 GLU 18 HB2 -0.13 0.05 0.16 -0.04 2.09 2.13 1dx8A12 GLU 18 HB3 -0.13 -0.12 0.02 -0.04 1.99 1.72 1dx8A12 GLU 18 HG2 -0.06 0.06 -0.10 -0.04 2.34 2.20 1dx8A12 GLU 18 HG3 -0.05 0.09 -0.11 -0.04 2.34 2.22 1dx8A12 PRO 19 HA -0.19 0.33 0.52 -0.51 4.44 4.58 1dx8A12 PRO 19 HB2 0.04 -0.02 -0.15 -0.04 2.28 2.11 1dx8A12 PRO 19 HB3 0.17 -0.18 0.23 -0.04 2.02 2.20 1dx8A12 PRO 19 HG2 0.02 -0.09 0.13 -0.04 2.03 2.06 1dx8A12 PRO 19 HG3 0.13 0.01 0.13 -0.04 2.03 2.27 1dx8A12 PRO 19 HD2 -0.05 0.05 0.19 -0.04 3.68 3.84 1dx8A12 PRO 19 HD3 0.02 0.36 0.07 -0.04 3.65 4.05 1dx8A12 GLU 20 H -0.03 0.23 0.04 -0.55 8.60 8.29 1dx8A12 GLU 20 HA -0.02 -0.02 0.34 -0.75 4.29 3.83 1dx8A12 GLU 20 HB2 -0.03 -0.01 0.08 -0.04 2.09 2.09 1dx8A12 GLU 20 HB3 -0.02 0.06 0.02 -0.04 1.99 2.01 1dx8A12 GLU 20 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 1dx8A12 GLU 20 HG3 -0.00 0.01 0.05 -0.04 2.34 2.37 1dx8A12 LYS 21 H -0.10 -0.08 -0.94 -0.55 8.42 6.74 1dx8A12 LYS 21 HA -0.06 0.11 0.75 -0.75 4.32 4.36 1dx8A12 LYS 21 HB2 -0.08 -0.14 -0.01 -0.04 1.87 1.60 1dx8A12 LYS 21 HB3 -0.10 0.15 0.01 -0.04 1.79 1.81 1dx8A12 LYS 21 HG2 -0.06 0.01 0.03 -0.04 1.46 1.40 1dx8A12 LYS 21 HG3 -0.05 0.03 0.10 -0.04 1.46 1.50 1dx8A12 LYS 21 HD2 -0.04 -0.07 -0.06 -0.04 1.69 1.48 1dx8A12 LYS 21 HD3 -0.03 0.00 -0.00 -0.04 1.68 1.61 1dx8A12 LYS 21 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1dx8A12 LYS 21 HE3 -0.03 0.03 -0.00 -0.04 2.99 2.95 1dx8A12 GLY 22 H -0.18 0.24 -0.03 -0.55 8.43 7.92 1dx8A12 GLY 22 HA2 -0.07 0.12 0.04 -0.51 4.01 3.59 1dx8A12 GLY 22 HA3 -0.09 0.05 0.31 -0.51 4.01 3.77 1dx8A12 ASP 23 H 0.05 0.19 0.11 -0.55 8.40 8.20 1dx8A12 ASP 23 HA 0.09 0.10 0.66 -0.75 4.63 4.72 1dx8A12 ASP 23 HB2 0.32 0.09 0.19 -0.04 2.71 3.28 1dx8A12 ASP 23 HB3 0.22 -0.17 0.35 -0.04 2.70 3.06 1dx8A12 LYS 24 H -0.19 0.63 -0.25 -0.55 8.42 8.05 1dx8A12 LYS 24 HA -0.11 0.07 0.21 -0.75 4.32 3.74 1dx8A12 LYS 24 HB2 -0.43 0.06 0.11 -0.04 1.87 1.57 1dx8A12 LYS 24 HB3 -0.51 -0.00 -0.07 -0.04 1.79 1.17 1dx8A12 LYS 24 HG2 -0.13 0.09 0.00 -0.04 1.46 1.38 1dx8A12 LYS 24 HG3 -0.16 -0.01 0.02 -0.04 1.46 1.27 1dx8A12 LYS 24 HD2 -0.09 -0.01 0.08 -0.04 1.69 1.62 1dx8A12 LYS 24 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.56 1dx8A12 LYS 24 HE2 -0.12 -0.01 -0.02 -0.04 2.99 2.80 1dx8A12 LYS 24 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1dx8A12 PHE 25 H -0.29 -0.02 -0.60 -0.55 8.34 6.88 1dx8A12 PHE 25 HA 0.05 0.12 0.48 -0.75 4.62 4.51 1dx8A12 PHE 25 HB2 0.10 -0.08 0.05 -0.04 3.15 3.17 1dx8A12 PHE 25 HB3 0.05 0.06 0.06 -0.04 3.06 3.20 1dx8A12 PHE 25 HD2 0.13 0.02 -0.01 -0.04 7.28 7.37 1dx8A12 PHE 25 HE2 0.08 0.01 -0.01 -0.04 7.38 7.42 1dx8A12 PHE 25 HZ 0.06 0.01 -0.01 -0.04 7.32 7.34 1dx8A12 ALA 26 H 0.17 0.36 0.01 -0.55 8.40 8.39 1dx8A12 ALA 26 HA 0.08 0.15 0.73 -0.75 4.34 4.55 1dx8A12 ALA 26 HB3 0.22 -0.03 0.11 -0.04 1.41 1.67 1dx8A12 GLY 27 H 0.07 0.47 0.05 -0.55 8.43 8.47 1dx8A12 GLY 27 HA2 0.03 0.19 0.86 -0.51 4.01 4.58 1dx8A12 GLY 27 HA3 0.02 0.04 0.18 -0.51 4.01 3.74 1dx8A12 ILE 28 H 0.06 0.09 -0.02 -0.55 8.25 7.83 1dx8A12 ILE 28 HA 0.01 0.25 0.80 -0.75 4.18 4.48 1dx8A12 ILE 28 HB 0.09 -0.30 0.21 -0.04 1.89 1.84 1dx8A12 ILE 28 HG12 -0.02 0.05 -0.05 -0.04 1.49 1.42 1dx8A12 ILE 28 HG13 0.05 0.05 -0.37 -0.04 1.21 0.90 1dx8A12 ILE 28 HG23 0.01 0.08 -0.07 -0.04 0.93 0.91 1dx8A12 ILE 28 HD13 0.14 -0.04 -0.01 -0.04 0.88 0.94 1dx8A12 PRO 29 HA -0.04 0.06 0.38 -0.51 4.44 4.34 1dx8A12 PRO 29 HB2 -0.02 0.10 0.01 -0.04 2.28 2.33 1dx8A12 PRO 29 HB3 -0.02 -0.04 0.07 -0.04 2.02 1.99 1dx8A12 PRO 29 HG2 -0.02 0.10 -0.03 -0.04 2.03 2.05 1dx8A12 PRO 29 HG3 -0.01 -0.00 0.04 -0.04 2.03 2.01 1dx8A12 PRO 29 HD2 -0.01 0.04 0.20 -0.04 3.68 3.87 1dx8A12 PRO 29 HD3 -0.01 0.24 0.18 -0.04 3.65 4.03 1dx8A12 PRO 30 HA -0.06 0.09 -0.49 -0.51 4.44 3.47 1dx8A12 PRO 30 HB2 -0.03 -0.04 0.20 -0.04 2.28 2.37 1dx8A12 PRO 30 HB3 -0.05 0.11 0.21 -0.04 2.02 2.24 1dx8A12 PRO 30 HG2 -0.03 -0.03 -0.04 -0.04 2.03 1.89 1dx8A12 PRO 30 HG3 -0.03 -0.01 0.11 -0.04 2.03 2.06 1dx8A12 PRO 30 HD2 -0.03 0.02 0.15 -0.04 3.68 3.78 1dx8A12 PRO 30 HD3 -0.05 0.16 0.22 -0.04 3.65 3.94 1dx8A12 GLY 31 H -0.03 0.33 0.09 -0.55 8.43 8.28 1dx8A12 GLY 31 HA2 -0.01 0.03 0.29 -0.51 4.01 3.80 1dx8A12 GLY 31 HA3 -0.01 -0.09 0.24 -0.51 4.01 3.64 1dx8A12 THR 32 H -0.02 0.21 -0.79 -0.55 8.28 7.14 1dx8A12 THR 32 HA -0.00 0.18 0.82 -0.75 4.39 4.64 1dx8A12 THR 32 HB 0.02 -0.05 0.02 -0.04 4.32 4.26 1dx8A12 THR 32 HG23 -0.03 -0.02 -0.15 -0.04 1.22 0.98 1dx8A12 PRO 33 HA 0.11 0.05 0.45 -0.51 4.44 4.54 1dx8A12 PRO 33 HB2 0.06 -0.12 0.01 -0.04 2.28 2.19 1dx8A12 PRO 33 HB3 0.06 0.06 0.05 -0.04 2.02 2.15 1dx8A12 PRO 33 HG2 -0.01 -0.01 0.00 -0.04 2.03 1.98 1dx8A12 PRO 33 HG3 0.02 0.09 0.01 -0.04 2.03 2.11 1dx8A12 PRO 33 HD2 -0.01 0.17 0.16 -0.04 3.68 3.96 1dx8A12 PRO 33 HD3 0.01 0.22 -0.00 -0.04 3.65 3.84 1dx8A12 PHE 34 H 0.25 0.23 0.19 -0.55 8.34 8.45 1dx8A12 PHE 34 HA -0.65 0.07 0.31 -0.75 4.62 3.60 1dx8A12 PHE 34 HB2 -0.31 0.09 0.09 -0.04 3.15 2.98 1dx8A12 PHE 34 HB3 -0.89 -0.04 0.08 -0.04 3.06 2.16 1dx8A12 PHE 34 HD2 -0.85 -0.03 -0.26 -0.04 7.28 6.09 1dx8A12 PHE 34 HE2 -0.39 -0.01 -0.11 -0.04 7.38 6.83 1dx8A12 PHE 34 HZ -0.01 0.25 -0.02 -0.04 7.32 7.50 1dx8A12 VAL 35 H 0.01 -0.01 -0.45 -0.55 8.24 7.25 1dx8A12 VAL 35 HA -0.07 0.10 0.34 -0.75 4.13 3.74 1dx8A12 VAL 35 HB 0.01 0.05 0.04 -0.04 2.12 2.19 1dx8A12 VAL 35 HG13 0.14 -0.02 -0.01 -0.04 0.97 1.04 1dx8A12 VAL 35 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.79 1dx8A12 ASP 36 H -0.16 0.55 -0.56 -0.55 8.40 7.68 1dx8A12 ASP 36 HA -0.11 0.11 0.65 -0.75 4.63 4.53 1dx8A12 ASP 36 HB2 -0.07 0.10 0.06 -0.04 2.71 2.76 1dx8A12 ASP 36 HB3 -0.08 -0.02 -0.02 -0.04 2.70 2.53 1dx8A12 LEU 37 H -0.49 0.27 -0.31 -0.55 8.37 7.30 1dx8A12 LEU 37 HA -0.35 -0.05 0.28 -0.75 4.35 3.48 1dx8A12 LEU 37 HB2 -0.96 0.18 0.07 -0.04 1.64 0.88 1dx8A12 LEU 37 HB3 -0.81 -0.11 0.06 -0.04 1.64 0.74 1dx8A12 LEU 37 HG -1.02 0.01 0.08 -0.04 1.64 0.67 1dx8A12 LEU 37 HD13 -2.58 -0.03 -0.00 -0.04 0.93 -1.72 1dx8A12 LEU 37 HD23 -0.71 -0.02 -0.01 -0.04 0.89 0.09 1dx8A12 SER 38 H -0.12 0.00 0.11 -0.55 8.46 7.91 1dx8A12 SER 38 HA -0.07 0.13 0.37 -0.75 4.49 4.16 1dx8A12 SER 38 HB2 0.04 -0.05 0.06 -0.04 3.95 3.97 1dx8A12 SER 38 HB3 -0.01 -0.13 -0.02 -0.04 3.93 3.72 1dx8A12 ASP 39 H -0.04 0.14 0.14 -0.55 8.40 8.08 1dx8A12 ASP 39 HA -0.06 0.15 0.39 -0.75 4.63 4.35 1dx8A12 ASP 39 HB2 -0.03 -0.04 0.17 -0.04 2.71 2.77 1dx8A12 ASP 39 HB3 -0.02 0.01 -0.03 -0.04 2.70 2.62 1dx8A12 SER 40 H -0.02 0.01 -0.39 -0.55 8.46 7.51 1dx8A12 SER 40 HA -0.01 0.20 0.80 -0.75 4.49 4.73 1dx8A12 SER 40 HB2 -0.02 -0.06 -0.05 -0.04 3.95 3.78 1dx8A12 SER 40 HB3 -0.03 0.01 0.15 -0.04 3.93 4.02 1dx8A12 PHE 41 H 0.04 0.37 -0.35 -0.55 8.34 7.84 1dx8A12 PHE 41 HA -0.13 0.03 0.39 -0.75 4.62 4.15 1dx8A12 PHE 41 HB2 -0.27 -0.10 0.08 -0.04 3.15 2.81 1dx8A12 PHE 41 HB3 -0.35 0.05 0.05 -0.04 3.06 2.76 1dx8A12 PHE 41 HD2 -0.38 -0.07 -0.11 -0.04 7.28 6.68 1dx8A12 PHE 41 HE2 -0.65 -0.09 -0.12 -0.04 7.38 6.48 1dx8A12 PHE 41 HZ -0.10 -0.11 -0.03 -0.04 7.32 7.04 1dx8A12 MET 42 H -0.79 0.13 0.18 -0.55 8.47 7.44 1dx8A12 MET 42 HA -0.28 0.35 0.83 -0.75 4.52 4.67 1dx8A12 MET 42 HB2 -0.30 -0.03 0.00 -0.04 2.15 1.78 1dx8A12 MET 42 HB3 -0.18 0.09 -0.05 -0.04 2.03 1.85 1dx8A12 MET 42 HG2 -0.13 0.03 -0.20 -0.04 2.63 2.29 1dx8A12 MET 42 HG3 -0.20 0.00 -0.05 -0.04 2.56 2.27 1dx8A12 MET 42 HE3 -0.06 0.00 -0.01 -0.04 2.10 2.00 1dx8A12 CYS 43 H -0.07 0.57 -0.02 -0.55 8.50 8.43 1dx8A12 CYS 43 HA 0.11 0.13 0.37 -0.75 4.58 4.44 1dx8A12 CYS 43 HB2 0.39 0.18 0.02 -0.04 2.97 3.52 1dx8A12 CYS 43 HB3 0.04 -0.30 0.13 -0.04 2.97 2.81 1dx8A12 PRO 44 HA -0.09 0.21 0.39 -0.51 4.44 4.44 1dx8A12 PRO 44 HB2 -0.01 0.06 0.03 -0.04 2.28 2.32 1dx8A12 PRO 44 HB3 0.05 0.07 0.01 -0.04 2.02 2.12 1dx8A12 PRO 44 HG2 -0.69 0.02 -0.02 -0.04 2.03 1.29 1dx8A12 PRO 44 HG3 0.08 0.01 0.05 -0.04 2.03 2.14 1dx8A12 PRO 44 HD2 -0.27 -0.03 0.16 -0.04 3.68 3.50 1dx8A12 PRO 44 HD3 0.11 0.25 0.21 -0.04 3.65 4.18 1dx8A12 ALA 45 H -0.14 -0.20 -0.53 -0.55 8.40 6.98 1dx8A12 ALA 45 HA -0.04 0.30 0.88 -0.75 4.34 4.72 1dx8A12 ALA 45 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.33 1dx8A12 CYS 46 H -0.03 -0.16 0.00 -0.55 8.50 7.77 1dx8A12 CYS 46 HA -0.01 0.34 0.85 -0.75 4.58 5.00 1dx8A12 CYS 46 HB2 -0.00 0.14 0.05 -0.04 2.97 3.12 1dx8A12 CYS 46 HB3 0.01 -0.05 -0.14 -0.04 2.97 2.75 1dx8A12 ARG 47 H -0.05 0.17 -0.09 -0.55 8.46 7.94 1dx8A12 ARG 47 HA -0.09 0.16 0.29 -0.75 4.34 3.95 1dx8A12 ARG 47 HB2 -0.03 0.17 -0.54 -0.04 1.90 1.46 1dx8A12 ARG 47 HB3 -0.04 -0.02 0.14 -0.04 1.80 1.84 1dx8A12 ARG 47 HG2 -0.07 0.01 -0.02 -0.04 1.67 1.55 1dx8A12 ARG 47 HG3 -0.05 -0.01 -0.21 -0.04 1.67 1.35 1dx8A12 ARG 47 HD2 -0.03 0.01 -0.14 -0.04 3.22 3.02 1dx8A12 ARG 47 HD3 -0.03 -0.01 -0.06 -0.04 3.22 3.08 1dx8A12 SER 48 H 0.03 -0.20 -0.55 -0.55 8.46 7.20 1dx8A12 SER 48 HA 0.03 0.18 0.45 -0.75 4.49 4.40 1dx8A12 SER 48 HB2 0.09 -0.21 -0.01 -0.04 3.95 3.78 1dx8A12 SER 48 HB3 0.09 0.10 0.03 -0.04 3.93 4.11 1dx8A12 PRO 49 HA 0.02 0.23 0.47 -0.51 4.44 4.65 1dx8A12 PRO 49 HB2 0.07 -0.09 0.03 -0.04 2.28 2.26 1dx8A12 PRO 49 HB3 0.03 0.11 0.11 -0.04 2.02 2.23 1dx8A12 PRO 49 HG2 0.09 -0.04 0.08 -0.04 2.03 2.11 1dx8A12 PRO 49 HG3 0.04 0.10 0.08 -0.04 2.03 2.22 1dx8A12 PRO 49 HD2 0.07 0.04 0.21 -0.04 3.68 3.96 1dx8A12 PRO 49 HD3 0.03 0.22 0.21 -0.04 3.65 4.07 1dx8A12 LYS 50 H 0.06 0.60 0.20 -0.55 8.42 8.73 1dx8A12 LYS 50 HA 0.19 -0.05 0.22 -0.75 4.32 3.93 1dx8A12 LYS 50 HB2 0.19 0.12 0.10 -0.04 1.87 2.24 1dx8A12 LYS 50 HB3 0.03 0.02 0.02 -0.04 1.79 1.82 1dx8A12 LYS 50 HG2 -0.08 -0.01 -0.09 -0.04 1.46 1.23 1dx8A12 LYS 50 HG3 -0.63 -0.08 -0.03 -0.04 1.46 0.69 1dx8A12 LYS 50 HD2 -0.76 -0.08 -0.07 -0.04 1.69 0.74 1dx8A12 LYS 50 HD3 -0.22 0.08 -0.10 -0.04 1.68 1.40 1dx8A12 LYS 50 HE2 -1.09 -0.08 -0.09 -0.04 2.99 1.69 1dx8A12 LYS 50 HE3 -0.52 0.13 -0.10 -0.04 2.99 2.46 1dx8A12 ASN 51 H 0.14 0.04 -0.59 -0.55 8.53 7.58 1dx8A12 ASN 51 HA 0.20 0.10 0.36 -0.75 4.76 4.66 1dx8A12 ASN 51 HB2 0.09 0.01 0.06 -0.04 2.88 2.99 1dx8A12 ASN 51 HB3 0.10 -0.01 -0.04 -0.04 2.79 2.80 1dx8A12 ASN 51 HD21 0.06 -0.01 -0.03 -0.04 7.03 7.00 1dx8A12 ASN 51 HD22 0.06 -0.01 -0.00 -0.04 7.74 7.75 1dx8A12 GLN 52 H 0.29 0.79 -0.45 -0.55 8.47 8.55 1dx8A12 GLN 52 HA 0.11 0.10 0.49 -0.75 4.36 4.31 1dx8A12 GLN 52 HB2 0.18 0.27 0.09 -0.04 2.15 2.65 1dx8A12 GLN 52 HB3 0.09 -0.22 -0.04 -0.04 2.02 1.81 1dx8A12 GLN 52 HG2 0.07 0.04 -0.01 -0.04 2.40 2.46 1dx8A12 GLN 52 HG3 0.05 -0.04 0.03 -0.04 2.39 2.39 1dx8A12 GLN 52 HE21 0.01 0.02 -0.04 -0.04 6.97 6.91 1dx8A12 GLN 52 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 1dx8A12 PHE 53 H 0.60 0.56 -0.40 -0.55 8.34 8.55 1dx8A12 PHE 53 HA 0.15 -0.03 0.54 -0.75 4.62 4.52 1dx8A12 PHE 53 HB2 0.54 0.35 0.13 -0.04 3.15 4.13 1dx8A12 PHE 53 HB3 0.09 -0.08 -0.18 -0.04 3.06 2.86 1dx8A12 PHE 53 HD2 0.34 0.03 -0.23 -0.04 7.28 7.37 1dx8A12 PHE 53 HE2 0.40 -0.02 -0.24 -0.04 7.38 7.47 1dx8A12 PHE 53 HZ 0.21 -0.12 -0.08 -0.04 7.32 7.28 1dx8A12 LYS 54 H 0.00 0.65 0.34 -0.55 8.42 8.86 1dx8A12 LYS 54 HA -0.04 0.15 0.94 -0.75 4.32 4.61 1dx8A12 LYS 54 HB2 -0.03 -0.01 0.03 -0.04 1.87 1.82 1dx8A12 LYS 54 HB3 -0.09 0.04 0.16 -0.04 1.79 1.86 1dx8A12 LYS 54 HG2 -0.03 0.02 0.05 -0.04 1.46 1.46 1dx8A12 LYS 54 HG3 -0.04 -0.03 0.02 -0.04 1.46 1.37 1dx8A12 LYS 54 HD2 -0.16 0.36 -0.17 -0.04 1.69 1.68 1dx8A12 LYS 54 HD3 -0.13 -0.17 0.06 -0.04 1.68 1.40 1dx8A12 LYS 54 HE2 -0.06 -0.05 -0.01 -0.04 2.99 2.83 1dx8A12 LYS 54 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.87 1dx8A12 SER 55 H -0.45 0.12 0.11 -0.55 8.46 7.69 1dx8A12 SER 55 HA -1.55 0.07 0.36 -0.75 4.49 2.61 1dx8A12 SER 55 HB2 -0.63 -0.06 0.04 -0.04 3.95 3.27 1dx8A12 SER 55 HB3 -1.24 0.01 0.06 -0.04 3.93 2.72 1dx8A12 ILE 56 H -0.35 0.20 0.01 -0.55 8.25 7.56 1dx8A12 ILE 56 HA -0.14 0.09 0.52 -0.75 4.18 3.89 1dx8A12 ILE 56 HB -0.09 -0.04 -0.01 -0.04 1.89 1.71 1dx8A12 ILE 56 HG12 -0.15 0.02 -0.23 -0.04 1.49 1.09 1dx8A12 ILE 56 HG13 -0.09 -0.10 0.05 -0.04 1.21 1.03 1dx8A12 ILE 56 HG23 -0.12 0.04 -0.18 -0.04 0.93 0.63 1dx8A12 ILE 56 HD13 -0.04 -0.02 -0.25 -0.04 0.88 0.53 1dx8A12 LYS 57 H -0.10 0.18 -0.05 -0.55 8.42 7.91 1dx8A12 LYS 57 HA -0.04 0.31 0.99 -0.75 4.32 4.83 1dx8A12 LYS 57 HB2 -0.03 0.01 0.25 -0.04 1.87 2.06 1dx8A12 LYS 57 HB3 -0.05 -0.04 0.07 -0.04 1.79 1.73 1dx8A12 LYS 57 HG2 -0.07 -0.03 0.05 -0.04 1.46 1.37 1dx8A12 LYS 57 HG3 -0.06 0.04 0.12 -0.04 1.46 1.53 1dx8A12 LYS 57 HD2 -0.02 0.01 0.15 -0.04 1.69 1.78 1dx8A12 LYS 57 HD3 -0.03 -0.01 0.07 -0.04 1.68 1.67 1dx8A12 LYS 57 HE2 -0.03 0.00 0.03 -0.04 2.99 2.95 1dx8A12 LYS 57 HE3 -0.03 0.02 0.06 -0.04 2.99 2.99 1dx8A12 LYS 58 H -0.05 0.33 -0.19 -0.55 8.42 7.95 1dx8A12 LYS 58 HA -0.03 0.19 0.87 -0.75 4.32 4.60 1dx8A12 LYS 58 HB2 -0.05 -0.09 -0.15 -0.04 1.87 1.54 1dx8A12 LYS 58 HB3 -0.04 0.03 0.14 -0.04 1.79 1.87 1dx8A12 LYS 58 HG2 -0.03 0.02 -0.05 -0.04 1.46 1.36 1dx8A12 LYS 58 HG3 -0.03 0.04 0.02 -0.04 1.46 1.45 1dx8A12 LYS 58 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.58 1dx8A12 LYS 58 HD3 -0.04 -0.03 -0.06 -0.04 1.68 1.50 1dx8A12 LYS 58 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.89 1dx8A12 LYS 58 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.90 1dx8A12 VAL 59 H -0.02 0.16 -0.07 -0.55 8.24 7.77 1dx8A12 VAL 59 HA -0.01 0.10 0.63 -0.75 4.13 4.09 1dx8A12 VAL 59 HB -0.01 0.02 0.15 -0.04 2.12 2.25 1dx8A12 VAL 59 HG13 0.00 0.00 -0.03 -0.04 0.97 0.90 1dx8A12 VAL 59 HG23 -0.01 -0.01 -0.15 -0.04 0.95 0.75 1dx8A12 ILE 60 H -0.01 0.51 0.18 -0.55 8.25 8.39 1dx8A12 ILE 60 HA 0.01 0.08 0.63 -0.75 4.18 4.14 1dx8A12 ILE 60 HB -0.01 0.05 -0.28 -0.04 1.89 1.61 1dx8A12 ILE 60 HG12 0.00 -0.06 0.06 -0.04 1.49 1.46 1dx8A12 ILE 60 HG13 0.01 0.10 0.01 -0.04 1.21 1.29 1dx8A12 ILE 60 HG23 -0.02 0.03 -0.02 -0.04 0.93 0.88 1dx8A12 ILE 60 HD13 -0.00 -0.01 0.00 -0.04 0.88 0.83 1dx8A12 ALA 61 H 0.02 0.05 0.08 -0.55 8.40 7.99 1dx8A12 ALA 61 HA 0.05 0.06 0.49 -0.75 4.34 4.18 1dx8A12 ALA 61 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 1dx8A12 GLY 62 H 0.09 0.12 0.18 -0.55 8.43 8.27 1dx8A12 GLY 62 HA2 0.07 0.19 0.70 -0.51 4.01 4.45 1dx8A12 GLY 62 HA3 0.05 -0.01 0.33 -0.51 4.01 3.87 1dx8A12 PHE 63 H 0.22 0.02 0.10 -0.55 8.34 8.13 1dx8A12 PHE 63 HA 0.01 0.11 0.48 -0.75 4.62 4.47 1dx8A12 PHE 63 HB2 0.02 0.04 0.12 -0.04 3.15 3.28 1dx8A12 PHE 63 HB3 0.03 0.00 -0.01 -0.04 3.06 3.04 1dx8A12 PHE 63 HD2 0.02 0.04 0.01 -0.04 7.28 7.31 1dx8A12 PHE 63 HE2 0.01 -0.00 0.03 -0.04 7.38 7.38 1dx8A12 PHE 63 HZ 0.01 -0.01 0.02 -0.04 7.32 7.30 1dx8A12 ALA 64 H -0.88 0.16 0.18 -0.55 8.40 7.31 1dx8A12 ALA 64 HA -0.04 0.17 0.87 -0.75 4.34 4.59 1dx8A12 ALA 64 HB3 -0.20 0.03 -0.01 -0.04 1.41 1.18 1dx8A12 GLU 65 H -0.03 0.15 0.12 -0.55 8.60 8.29 1dx8A12 GLU 65 HA 0.02 0.08 0.63 -0.75 4.29 4.27 1dx8A12 GLU 65 HB2 -0.02 0.01 -0.01 -0.04 2.09 2.03 1dx8A12 GLU 65 HB3 -0.05 0.06 -0.00 -0.04 1.99 1.95 1dx8A12 GLU 65 HG2 -0.17 0.08 -0.21 -0.04 2.34 1.99 1dx8A12 GLU 65 HG3 -0.15 -0.18 -0.16 -0.04 2.34 1.81 1dx8A12 ASN 66 H -0.03 0.04 0.08 -0.55 8.53 8.07 1dx8A12 ASN 66 HA -0.04 0.21 0.78 -0.75 4.76 4.96 1dx8A12 ASN 66 HB2 0.01 -0.01 0.15 -0.04 2.88 2.99 1dx8A12 ASN 66 HB3 -0.01 -0.01 0.09 -0.04 2.79 2.82 1dx8A12 ASN 66 HD21 0.03 0.00 -0.02 -0.04 7.03 7.00 1dx8A12 ASN 66 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.67 1dx8A12 GLN 67 H -0.06 -0.03 0.13 -0.55 8.47 7.97 1dx8A12 GLN 67 HA -0.05 0.23 0.82 -0.75 4.36 4.60 1dx8A12 GLN 67 HB2 -0.03 -0.05 0.11 -0.04 2.15 2.14 1dx8A12 GLN 67 HB3 -0.03 0.03 0.01 -0.04 2.02 1.99 1dx8A12 GLN 67 HG2 -0.03 0.13 -0.08 -0.04 2.40 2.38 1dx8A12 GLN 67 HG3 -0.02 -0.14 -0.60 -0.04 2.39 1.58 1dx8A12 GLN 67 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.92 1dx8A12 GLN 67 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1dx8A12 LYS 68 H -0.07 0.13 0.20 -0.55 8.42 8.13 1dx8A12 LYS 68 HA -0.22 0.10 0.53 -0.75 4.32 3.97 1dx8A12 LYS 68 HB2 -0.03 -0.07 -0.27 -0.04 1.87 1.46 1dx8A12 LYS 68 HB3 -0.02 0.06 -0.15 -0.04 1.79 1.64 1dx8A12 LYS 68 HG2 -0.08 0.12 0.30 -0.04 1.46 1.75 1dx8A12 LYS 68 HG3 -0.04 -0.01 -0.12 -0.04 1.46 1.25 1dx8A12 LYS 68 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1dx8A12 LYS 68 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1dx8A12 LYS 68 HE2 -0.03 0.04 0.05 -0.04 2.99 3.01 1dx8A12 LYS 68 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1dx8A12 TYR 69 H -0.25 0.16 0.09 -0.55 8.29 7.73 1dx8A12 TYR 69 HA 0.02 0.01 0.40 -0.75 4.56 4.23 1dx8A12 TYR 69 HB2 0.01 0.00 0.21 -0.04 3.06 3.24 1dx8A12 TYR 69 HB3 0.00 0.05 0.09 -0.04 2.98 3.08 1dx8A12 TYR 69 HD2 0.01 0.02 0.04 -0.04 7.15 7.18 1dx8A12 TYR 69 HE2 0.02 0.02 -0.02 -0.04 6.85 6.83 1dx8A12 GLY 70 H 0.10 0.25 0.29 -0.55 8.43 8.52 1dx8A12 GLY 70 HA2 0.04 0.05 0.13 -0.51 4.01 3.72 1dx8A12 GLY 70 HA3 0.06 0.16 0.44 -0.51 4.01 4.16