============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 7 0.840 6.650 55.735 3.511 -99.200 -91.000 HIS 18 0.900 -0.791 47.727 -1.674 -99.200 -91.000 PHE 20 1.000 -8.975 52.021 -4.426 -99.200 -91.000 PHE 29 1.000 -5.545 54.119 2.348 -99.200 -91.000 HIS 33 0.900 -1.114 48.030 7.708 -99.200 -91.000 TYR 37 0.840 -5.810 43.153 1.597 -99.200 -91.000 TYR 44 0.840 -13.355 44.619 4.270 -99.200 -91.000 PHE 47 1.000 -7.710 37.391 10.527 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4xA8 MET 1 HA 0.00 -0.09 0.22 -0.75 4.52 3.90 2k4xA8 MET 1 HB2 0.00 -0.01 0.04 -0.04 2.15 2.14 2k4xA8 MET 1 HB3 0.00 -0.03 0.06 -0.04 2.03 2.03 2k4xA8 MET 1 HG2 0.00 0.00 -0.05 -0.04 2.63 2.55 2k4xA8 MET 1 HG3 0.00 -0.02 -0.05 -0.04 2.56 2.45 2k4xA8 MET 1 HE3 0.01 -0.02 -0.09 -0.04 2.10 1.95 2k4xA8 GLN 2 H 0.01 0.08 0.10 -0.55 8.47 8.11 2k4xA8 GLN 2 HA 0.01 0.06 0.69 -0.75 4.36 4.37 2k4xA8 GLN 2 HB2 0.01 -0.00 0.11 -0.04 2.15 2.22 2k4xA8 GLN 2 HB3 0.01 -0.02 0.17 -0.04 2.02 2.14 2k4xA8 GLN 2 HG2 0.02 0.27 -0.09 -0.04 2.40 2.55 2k4xA8 GLN 2 HG3 0.01 -0.06 0.09 -0.04 2.39 2.39 2k4xA8 GLN 2 HE21 0.01 0.00 0.04 -0.04 6.97 6.98 2k4xA8 GLN 2 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 2k4xA8 LYS 3 H 0.01 0.09 0.18 -0.55 8.42 8.14 2k4xA8 LYS 3 HA 0.01 0.17 0.55 -0.75 4.32 4.30 2k4xA8 LYS 3 HB2 0.01 -0.00 0.07 -0.04 1.87 1.90 2k4xA8 LYS 3 HB3 0.01 -0.10 0.10 -0.04 1.79 1.77 2k4xA8 LYS 3 HG2 0.01 0.00 0.02 -0.04 1.46 1.44 2k4xA8 LYS 3 HG3 0.01 0.02 -0.01 -0.04 1.46 1.44 2k4xA8 LYS 3 HD2 0.01 0.01 -0.15 -0.04 1.69 1.52 2k4xA8 LYS 3 HD3 0.01 -0.03 0.06 -0.04 1.68 1.68 2k4xA8 LYS 3 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.87 2k4xA8 LYS 3 HE3 0.00 0.11 0.02 -0.04 2.99 3.08 2k4xA8 ARG 4 H 0.01 0.14 0.07 -0.55 8.46 8.13 2k4xA8 ARG 4 HA 0.03 0.12 0.35 -0.75 4.34 4.08 2k4xA8 ARG 4 HB2 0.03 0.04 0.10 -0.04 1.90 2.03 2k4xA8 ARG 4 HB3 0.02 -0.00 0.09 -0.04 1.80 1.87 2k4xA8 ARG 4 HG2 0.02 -0.07 0.12 -0.04 1.67 1.69 2k4xA8 ARG 4 HG3 0.02 0.05 0.16 -0.04 1.67 1.86 2k4xA8 ARG 4 HD2 0.01 0.00 0.04 -0.04 3.22 3.24 2k4xA8 ARG 4 HD3 0.02 0.01 0.05 -0.04 3.22 3.25 2k4xA8 GLU 5 H 0.03 0.57 0.08 -0.55 8.60 8.73 2k4xA8 GLU 5 HA 0.01 0.07 0.45 -0.75 4.29 4.07 2k4xA8 GLU 5 HB2 0.01 -0.10 0.23 -0.04 2.09 2.20 2k4xA8 GLU 5 HB3 0.00 -0.00 0.06 -0.04 1.99 2.00 2k4xA8 GLU 5 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.24 2k4xA8 GLU 5 HG3 0.01 0.11 -0.06 -0.04 2.34 2.36 2k4xA8 LEU 6 H 0.03 0.18 0.16 -0.55 8.37 8.19 2k4xA8 LEU 6 HA 0.00 0.20 0.70 -0.75 4.35 4.50 2k4xA8 LEU 6 HB2 -0.05 -0.04 -0.09 -0.04 1.64 1.42 2k4xA8 LEU 6 HB3 -0.17 -0.06 0.06 -0.04 1.64 1.43 2k4xA8 LEU 6 HG -0.03 -0.04 -0.52 -0.04 1.64 1.01 2k4xA8 LEU 6 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 2k4xA8 LEU 6 HD23 -0.09 0.05 0.06 -0.04 0.89 0.87 2k4xA8 TYR 7 H -0.40 0.24 0.09 -0.55 8.29 7.67 2k4xA8 TYR 7 HA -0.00 0.10 0.71 -0.75 4.56 4.62 2k4xA8 TYR 7 HB2 0.00 0.07 0.01 -0.04 3.06 3.10 2k4xA8 TYR 7 HB3 0.00 0.07 -0.05 -0.04 2.98 2.96 2k4xA8 TYR 7 HD2 -0.01 0.03 -0.18 -0.04 7.15 6.95 2k4xA8 TYR 7 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.78 2k4xA8 GLU 8 H 0.07 0.13 0.11 -0.55 8.60 8.37 2k4xA8 GLU 8 HA -0.04 0.04 0.50 -0.75 4.29 4.04 2k4xA8 GLU 8 HB2 0.00 0.05 0.08 -0.04 2.09 2.19 2k4xA8 GLU 8 HB3 -0.00 -0.01 0.09 -0.04 1.99 2.03 2k4xA8 GLU 8 HG2 0.04 -0.04 0.14 -0.04 2.34 2.43 2k4xA8 GLU 8 HG3 0.03 0.03 -0.04 -0.04 2.34 2.32 2k4xA8 ILE 9 H -0.01 0.10 0.21 -0.55 8.25 8.00 2k4xA8 ILE 9 HA 0.06 0.24 0.83 -0.75 4.18 4.55 2k4xA8 ILE 9 HB 0.06 -0.07 0.11 -0.04 1.89 1.96 2k4xA8 ILE 9 HG12 -0.04 -0.02 0.04 -0.04 1.49 1.43 2k4xA8 ILE 9 HG13 -0.01 -0.05 -0.28 -0.04 1.21 0.83 2k4xA8 ILE 9 HG23 0.10 0.05 -0.15 -0.04 0.93 0.89 2k4xA8 ILE 9 HD13 -0.02 0.02 -0.05 -0.04 0.88 0.78 2k4xA8 ALA 10 H 0.06 0.21 0.09 -0.55 8.40 8.21 2k4xA8 ALA 10 HA -0.02 0.04 0.70 -0.75 4.34 4.30 2k4xA8 ALA 10 HB3 -0.10 0.08 0.16 -0.04 1.41 1.51 2k4xA8 ASP 11 H -0.02 0.13 0.12 -0.55 8.40 8.08 2k4xA8 ASP 11 HA -0.02 0.23 0.81 -0.75 4.63 4.89 2k4xA8 ASP 11 HB2 -0.02 -0.10 0.13 -0.04 2.71 2.68 2k4xA8 ASP 11 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.67 2k4xA8 GLY 12 H -0.02 0.06 0.12 -0.55 8.43 8.05 2k4xA8 GLY 12 HA2 -0.02 0.24 0.52 -0.51 4.01 4.24 2k4xA8 GLY 12 HA3 -0.01 0.02 0.25 -0.51 4.01 3.77 2k4xA8 LYS 13 H -0.02 -0.10 -0.15 -0.55 8.42 7.60 2k4xA8 LYS 13 HA -0.02 0.07 0.55 -0.75 4.32 4.17 2k4xA8 LYS 13 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 2k4xA8 LYS 13 HB3 -0.03 -0.03 0.15 -0.04 1.79 1.84 2k4xA8 LYS 13 HG2 -0.02 0.03 -0.13 -0.04 1.46 1.31 2k4xA8 LYS 13 HG3 -0.01 0.01 0.00 -0.04 1.46 1.42 2k4xA8 LYS 13 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2k4xA8 LYS 13 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 2k4xA8 LYS 13 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2k4xA8 LYS 13 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2k4xA8 LEU 14 H -0.02 0.21 0.20 -0.55 8.37 8.22 2k4xA8 LEU 14 HA -0.01 0.00 0.38 -0.75 4.35 3.96 2k4xA8 LEU 14 HB2 -0.03 0.17 0.25 -0.04 1.64 1.99 2k4xA8 LEU 14 HB3 -0.02 -0.01 0.08 -0.04 1.64 1.65 2k4xA8 LEU 14 HG -0.01 -0.08 -0.16 -0.04 1.64 1.35 2k4xA8 LEU 14 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.86 2k4xA8 LEU 14 HD23 -0.01 0.00 0.04 -0.04 0.89 0.88 2k4xA8 VAL 15 H -0.04 0.52 0.31 -0.55 8.24 8.47 2k4xA8 VAL 15 HA -0.03 0.18 0.42 -0.75 4.13 3.95 2k4xA8 VAL 15 HB -0.03 -0.04 -0.00 -0.04 2.12 2.01 2k4xA8 VAL 15 HG13 -0.01 -0.00 -0.19 -0.04 0.97 0.72 2k4xA8 VAL 15 HG23 -0.03 -0.03 -0.21 -0.04 0.95 0.63 2k4xA8 ARG 16 H -0.04 0.14 0.05 -0.55 8.46 8.06 2k4xA8 ARG 16 HA -0.12 0.30 0.72 -0.75 4.34 4.48 2k4xA8 ARG 16 HB2 -0.02 -0.05 0.24 -0.04 1.90 2.03 2k4xA8 ARG 16 HB3 -0.02 -0.02 0.19 -0.04 1.80 1.90 2k4xA8 ARG 16 HG2 -0.02 0.30 0.25 -0.04 1.67 2.16 2k4xA8 ARG 16 HG3 -0.02 -0.00 0.14 -0.04 1.67 1.74 2k4xA8 ARG 16 HD2 -0.00 -0.02 0.07 -0.04 3.22 3.23 2k4xA8 ARG 16 HD3 0.00 -0.02 0.06 -0.04 3.22 3.23 2k4xA8 LYS 17 H -0.22 0.59 0.00 -0.55 8.42 8.24 2k4xA8 LYS 17 HA -0.08 0.05 0.39 -0.75 4.32 3.93 2k4xA8 LYS 17 HB2 -0.09 0.01 0.06 -0.04 1.87 1.80 2k4xA8 LYS 17 HB3 -0.18 0.01 0.23 -0.04 1.79 1.80 2k4xA8 LYS 17 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.36 2k4xA8 LYS 17 HG3 -0.02 -0.00 -0.00 -0.04 1.46 1.39 2k4xA8 LYS 17 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.64 2k4xA8 LYS 17 HD3 0.04 0.00 -0.30 -0.04 1.68 1.38 2k4xA8 LYS 17 HE2 0.08 -0.03 -0.09 -0.04 2.99 2.91 2k4xA8 LYS 17 HE3 0.05 0.04 -0.06 -0.04 2.99 2.98 2k4xA8 HIS 18 H -0.03 0.53 0.37 -0.55 8.41 8.73 2k4xA8 HIS 18 HA 0.03 0.07 0.48 -0.75 4.63 4.46 2k4xA8 HIS 18 HB2 -0.11 0.00 -0.04 -0.04 3.26 3.08 2k4xA8 HIS 18 HB3 -0.11 0.01 0.11 -0.04 3.20 3.16 2k4xA8 HIS 18 HD2 -0.09 -0.03 -0.07 -0.04 6.97 6.73 2k4xA8 HIS 18 HE1 -0.11 0.06 0.12 -0.04 7.75 7.78 2k4xA8 ARG 19 H 0.20 0.23 0.21 -0.55 8.46 8.54 2k4xA8 ARG 19 HA -0.03 0.18 0.79 -0.75 4.34 4.53 2k4xA8 ARG 19 HB2 0.08 -0.01 -0.01 -0.04 1.90 1.92 2k4xA8 ARG 19 HB3 0.08 -0.00 0.13 -0.04 1.80 1.97 2k4xA8 ARG 19 HG2 0.08 0.08 0.02 -0.04 1.67 1.81 2k4xA8 ARG 19 HG3 0.10 -0.07 -0.44 -0.04 1.67 1.21 2k4xA8 ARG 19 HD2 0.04 -0.03 -0.07 -0.04 3.22 3.12 2k4xA8 ARG 19 HD3 0.05 0.01 -0.01 -0.04 3.22 3.22 2k4xA8 PHE 20 H 0.26 0.14 0.12 -0.55 8.34 8.30 2k4xA8 PHE 20 HA 0.08 0.00 0.64 -0.75 4.62 4.60 2k4xA8 PHE 20 HB2 0.00 -0.00 -0.04 -0.04 3.15 3.07 2k4xA8 PHE 20 HB3 0.01 0.16 0.07 -0.04 3.06 3.25 2k4xA8 PHE 20 HD2 0.07 0.04 -0.07 -0.04 7.28 7.28 2k4xA8 PHE 20 HE2 0.07 0.01 -0.06 -0.04 7.38 7.35 2k4xA8 PHE 20 HZ 0.04 0.01 -0.05 -0.04 7.32 7.27 2k4xA8 CYS 21 H 0.12 0.33 -0.11 -0.55 8.50 8.29 2k4xA8 CYS 21 HA -0.28 0.14 0.57 -0.75 4.58 4.26 2k4xA8 CYS 21 HB2 -0.10 0.08 0.01 -0.04 2.97 2.92 2k4xA8 CYS 21 HB3 -0.08 0.09 0.02 -0.04 2.97 2.96 2k4xA8 PRO 22 HA -0.08 0.09 0.18 -0.51 4.44 4.12 2k4xA8 PRO 22 HB2 -0.15 -0.03 0.08 -0.04 2.28 2.13 2k4xA8 PRO 22 HB3 -0.08 0.06 0.06 -0.04 2.02 2.02 2k4xA8 PRO 22 HG2 -0.26 0.03 0.06 -0.04 2.03 1.81 2k4xA8 PRO 22 HG3 -0.13 0.08 0.08 -0.04 2.03 2.02 2k4xA8 PRO 22 HD2 -1.04 0.02 0.14 -0.04 3.68 2.77 2k4xA8 PRO 22 HD3 -0.33 0.30 0.25 -0.04 3.65 3.82 2k4xA8 ARG 23 H -0.19 0.02 -0.24 -0.55 8.46 7.50 2k4xA8 ARG 23 HA -0.06 0.15 0.46 -0.75 4.34 4.14 2k4xA8 ARG 23 HB2 -0.07 -0.08 0.07 -0.04 1.90 1.79 2k4xA8 ARG 23 HB3 -0.04 0.06 0.01 -0.04 1.80 1.79 2k4xA8 ARG 23 HG2 -0.09 -0.07 0.03 -0.04 1.67 1.49 2k4xA8 ARG 23 HG3 -0.02 0.04 0.01 -0.04 1.67 1.65 2k4xA8 ARG 23 HD2 -0.03 0.04 -0.02 -0.04 3.22 3.18 2k4xA8 ARG 23 HD3 -0.05 0.01 -0.17 -0.04 3.22 2.97 2k4xA8 CYS 24 H -0.09 -0.03 -0.08 -0.55 8.50 7.75 2k4xA8 CYS 24 HA -0.04 0.12 0.31 -0.75 4.58 4.22 2k4xA8 CYS 24 HB2 -0.06 0.09 -0.04 -0.04 2.97 2.92 2k4xA8 CYS 24 HB3 -0.04 0.01 0.05 -0.04 2.97 2.95 2k4xA8 GLY 25 H -0.05 0.17 -0.88 -0.55 8.43 7.12 2k4xA8 GLY 25 HA2 0.10 -0.05 0.23 -0.51 4.01 3.78 2k4xA8 GLY 25 HA3 -0.05 0.02 0.14 -0.51 4.01 3.61 2k4xA8 PRO 26 HA -0.15 0.01 0.48 -0.51 4.44 4.26 2k4xA8 PRO 26 HB2 -0.06 0.01 0.17 -0.04 2.28 2.36 2k4xA8 PRO 26 HB3 -0.09 -0.02 0.10 -0.04 2.02 1.97 2k4xA8 PRO 26 HG2 -0.05 0.05 0.05 -0.04 2.03 2.04 2k4xA8 PRO 26 HG3 -0.06 0.00 0.07 -0.04 2.03 2.00 2k4xA8 PRO 26 HD2 -0.06 0.23 -0.26 -0.04 3.68 3.55 2k4xA8 PRO 26 HD3 -0.09 0.07 0.04 -0.04 3.65 3.62 2k4xA8 GLY 27 H -0.03 0.43 0.30 -0.55 8.43 8.58 2k4xA8 GLY 27 HA2 0.03 -0.07 0.31 -0.51 4.01 3.77 2k4xA8 GLY 27 HA3 0.00 0.18 0.84 -0.51 4.01 4.53 2k4xA8 VAL 28 H 0.04 0.61 -0.09 -0.55 8.24 8.25 2k4xA8 VAL 28 HA 0.02 0.05 0.91 -0.75 4.13 4.36 2k4xA8 VAL 28 HB -0.04 -0.00 0.02 -0.04 2.12 2.05 2k4xA8 VAL 28 HG13 -0.22 0.03 -0.12 -0.04 0.97 0.63 2k4xA8 VAL 28 HG23 -0.04 -0.00 -0.19 -0.04 0.95 0.68 2k4xA8 PHE 29 H 0.09 0.11 0.08 -0.55 8.34 8.07 2k4xA8 PHE 29 HA 0.26 0.10 0.49 -0.75 4.62 4.71 2k4xA8 PHE 29 HB2 -0.21 -0.04 0.12 -0.04 3.15 2.97 2k4xA8 PHE 29 HB3 -0.00 0.05 0.06 -0.04 3.06 3.13 2k4xA8 PHE 29 HD2 -0.04 0.01 -0.18 -0.04 7.28 7.03 2k4xA8 PHE 29 HE2 -0.05 0.00 -0.02 -0.04 7.38 7.27 2k4xA8 PHE 29 HZ -0.03 0.01 -0.01 -0.04 7.32 7.25 2k4xA8 LEU 30 H 0.19 0.30 0.14 -0.55 8.37 8.45 2k4xA8 LEU 30 HA 0.00 0.14 0.78 -0.75 4.35 4.52 2k4xA8 LEU 30 HB2 0.06 -0.12 -0.40 -0.04 1.64 1.15 2k4xA8 LEU 30 HB3 0.17 0.29 0.05 -0.04 1.64 2.10 2k4xA8 LEU 30 HG 0.42 -0.05 -0.30 -0.04 1.64 1.68 2k4xA8 LEU 30 HD13 0.20 0.04 -0.25 -0.04 0.93 0.87 2k4xA8 LEU 30 HD23 0.07 -0.01 -0.23 -0.04 0.89 0.69 2k4xA8 ALA 31 H 0.03 0.43 0.22 -0.55 8.40 8.54 2k4xA8 ALA 31 HA 0.00 0.03 0.40 -0.75 4.34 4.02 2k4xA8 ALA 31 HB3 -0.05 0.00 0.15 -0.04 1.41 1.47 2k4xA8 GLU 32 H -0.31 0.22 0.35 -0.55 8.60 8.32 2k4xA8 GLU 32 HA -0.51 0.08 0.75 -0.75 4.29 3.85 2k4xA8 GLU 32 HB2 -0.35 -0.01 0.18 -0.04 2.09 1.87 2k4xA8 GLU 32 HB3 -0.15 -0.01 0.31 -0.04 1.99 2.10 2k4xA8 GLU 32 HG2 -0.21 0.01 -0.14 -0.04 2.34 1.96 2k4xA8 GLU 32 HG3 -1.09 -0.02 -0.08 -0.04 2.34 1.11 2k4xA8 HIS 33 H -0.14 0.60 0.38 -0.55 8.41 8.72 2k4xA8 HIS 33 HA -0.05 0.12 0.74 -0.75 4.63 4.68 2k4xA8 HIS 33 HB2 -0.03 0.02 0.16 -0.04 3.26 3.38 2k4xA8 HIS 33 HB3 -0.02 -0.10 0.15 -0.04 3.20 3.19 2k4xA8 HIS 33 HD2 -0.01 0.07 -0.01 -0.04 6.97 6.98 2k4xA8 HIS 33 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.67 2k4xA8 ALA 34 H 0.09 0.15 0.17 -0.55 8.40 8.26 2k4xA8 ALA 34 HA 0.01 0.14 0.32 -0.75 4.34 4.06 2k4xA8 ALA 34 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 2k4xA8 ASP 35 H 0.08 -0.07 -0.46 -0.55 8.40 7.40 2k4xA8 ASP 35 HA 0.05 0.16 0.71 -0.75 4.63 4.80 2k4xA8 ASP 35 HB2 0.04 -0.03 0.02 -0.04 2.71 2.70 2k4xA8 ASP 35 HB3 0.06 0.00 -0.01 -0.04 2.70 2.71 2k4xA8 ARG 36 H 0.08 0.14 -0.06 -0.55 8.46 8.07 2k4xA8 ARG 36 HA 0.11 0.08 0.41 -0.75 4.34 4.18 2k4xA8 ARG 36 HB2 0.10 0.11 -0.10 -0.04 1.90 1.97 2k4xA8 ARG 36 HB3 0.21 -0.00 0.09 -0.04 1.80 2.05 2k4xA8 ARG 36 HG2 0.10 -0.18 -0.43 -0.04 1.67 1.12 2k4xA8 ARG 36 HG3 0.07 0.08 -0.35 -0.04 1.67 1.44 2k4xA8 ARG 36 HD2 -0.05 -0.00 -0.19 -0.04 3.22 2.94 2k4xA8 ARG 36 HD3 0.32 0.01 -0.15 -0.04 3.22 3.35 2k4xA8 TYR 37 H 0.27 0.74 0.27 -0.55 8.29 9.02 2k4xA8 TYR 37 HA 0.06 0.26 0.85 -0.75 4.56 4.98 2k4xA8 TYR 37 HB2 0.04 -0.09 0.15 -0.04 3.06 3.11 2k4xA8 TYR 37 HB3 0.10 0.01 -0.12 -0.04 2.98 2.93 2k4xA8 TYR 37 HD2 0.06 0.11 -0.09 -0.04 7.15 7.19 2k4xA8 TYR 37 HE2 0.07 -0.05 -0.01 -0.04 6.85 6.81 2k4xA8 SER 38 H 0.15 0.52 0.23 -0.55 8.46 8.82 2k4xA8 SER 38 HA 0.09 0.23 0.77 -0.75 4.49 4.82 2k4xA8 SER 38 HB2 0.13 0.06 -0.20 -0.04 3.95 3.89 2k4xA8 SER 38 HB3 0.22 -0.01 0.04 -0.04 3.93 4.14 2k4xA8 CYS 39 H 0.06 0.25 -0.05 -0.55 8.50 8.22 2k4xA8 CYS 39 HA -0.06 0.20 0.90 -0.75 4.58 4.87 2k4xA8 CYS 39 HB2 0.06 0.14 0.02 -0.04 2.97 3.15 2k4xA8 CYS 39 HB3 0.11 -0.19 0.27 -0.04 2.97 3.12 2k4xA8 GLY 40 H -0.05 0.24 -0.04 -0.55 8.43 8.03 2k4xA8 GLY 40 HA2 -0.01 0.05 0.53 -0.51 4.01 4.07 2k4xA8 GLY 40 HA3 -0.03 0.10 0.38 -0.51 4.01 3.96 2k4xA8 ARG 41 H -0.02 0.19 0.35 -0.55 8.46 8.43 2k4xA8 ARG 41 HA -0.03 0.14 0.53 -0.75 4.34 4.23 2k4xA8 ARG 41 HB2 -0.08 0.03 -0.53 -0.04 1.90 1.28 2k4xA8 ARG 41 HB3 -0.05 -0.05 -0.12 -0.04 1.80 1.54 2k4xA8 ARG 41 HG2 -0.05 0.02 -0.04 -0.04 1.67 1.56 2k4xA8 ARG 41 HG3 -0.03 -0.01 0.02 -0.04 1.67 1.61 2k4xA8 ARG 41 HD2 -0.03 -0.01 0.18 -0.04 3.22 3.31 2k4xA8 ARG 41 HD3 -0.05 0.06 0.09 -0.04 3.22 3.27 2k4xA8 CYS 42 H 0.00 0.14 0.29 -0.55 8.50 8.38 2k4xA8 CYS 42 HA 0.01 0.26 0.79 -0.75 4.58 4.88 2k4xA8 CYS 42 HB2 0.02 0.06 0.16 -0.04 2.97 3.17 2k4xA8 CYS 42 HB3 0.00 0.07 -0.10 -0.04 2.97 2.90 2k4xA8 GLY 43 H 0.02 0.16 0.36 -0.55 8.43 8.42 2k4xA8 GLY 43 HA2 0.01 0.01 0.30 -0.51 4.01 3.81 2k4xA8 GLY 43 HA3 0.00 0.16 0.46 -0.51 4.01 4.12 2k4xA8 TYR 44 H 0.12 -0.03 -0.17 -0.55 8.29 7.66 2k4xA8 TYR 44 HA -0.04 0.13 0.46 -0.75 4.56 4.35 2k4xA8 TYR 44 HB2 -0.03 0.01 0.04 -0.04 3.06 3.04 2k4xA8 TYR 44 HB3 -0.02 -0.07 0.11 -0.04 2.98 2.95 2k4xA8 TYR 44 HD2 -0.02 -0.02 -0.16 -0.04 7.15 6.90 2k4xA8 TYR 44 HE2 -0.08 0.02 -0.09 -0.04 6.85 6.66 2k4xA8 THR 45 H -0.30 0.28 0.31 -0.55 8.28 8.02 2k4xA8 THR 45 HA -0.07 0.31 0.88 -0.75 4.39 4.76 2k4xA8 THR 45 HB -0.24 -0.00 0.13 -0.04 4.32 4.16 2k4xA8 THR 45 HG23 -0.23 0.03 -0.10 -0.04 1.22 0.88 2k4xA8 GLU 46 H -0.04 0.52 0.15 -0.55 8.60 8.68 2k4xA8 GLU 46 HA -0.30 0.14 0.92 -0.75 4.29 4.30 2k4xA8 GLU 46 HB2 -0.26 0.02 -0.16 -0.04 2.09 1.66 2k4xA8 GLU 46 HB3 -0.03 -0.06 0.09 -0.04 1.99 1.95 2k4xA8 GLU 46 HG2 -0.15 -0.02 -0.03 -0.04 2.34 2.10 2k4xA8 GLU 46 HG3 0.02 0.10 -0.14 -0.04 2.34 2.29 2k4xA8 PHE 47 H -0.30 0.15 0.10 -0.55 8.34 7.75 2k4xA8 PHE 47 HA 0.06 0.07 0.40 -0.75 4.62 4.39 2k4xA8 PHE 47 HB2 0.02 -0.03 0.04 -0.04 3.15 3.14 2k4xA8 PHE 47 HB3 0.03 0.10 -0.01 -0.04 3.06 3.13 2k4xA8 PHE 47 HD2 0.00 0.02 0.02 -0.04 7.28 7.28 2k4xA8 PHE 47 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 2k4xA8 PHE 47 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 2k4xA8 LYS 48 H 0.23 0.40 0.30 -0.55 8.42 8.80 2k4xA8 LYS 48 HA 0.18 0.01 0.60 -0.75 4.32 4.36 2k4xA8 LYS 48 HB2 0.10 0.23 0.21 -0.04 1.87 2.37 2k4xA8 LYS 48 HB3 0.08 -0.02 0.11 -0.04 1.79 1.91 2k4xA8 LYS 48 HG2 0.06 -0.14 -0.41 -0.04 1.46 0.93 2k4xA8 LYS 48 HG3 0.04 0.22 -0.43 -0.04 1.46 1.25 2k4xA8 LYS 48 HD2 0.05 0.01 -0.07 -0.04 1.69 1.64 2k4xA8 LYS 48 HD3 0.10 -0.09 -0.04 -0.04 1.68 1.61 2k4xA8 LYS 48 HE2 -0.17 -0.04 -0.15 -0.04 2.99 2.58 2k4xA8 LYS 48 HE3 -0.03 0.02 -0.13 -0.04 2.99 2.81 2k4xA8 LYS 49 H 0.16 0.52 0.22 -0.55 8.42 8.76 2k4xA8 LYS 49 HA 0.07 0.22 0.71 -0.75 4.32 4.57 2k4xA8 LYS 49 HB2 0.10 -0.00 -0.09 -0.04 1.87 1.84 2k4xA8 LYS 49 HB3 0.09 0.01 -0.02 -0.04 1.79 1.84 2k4xA8 LYS 49 HG2 0.05 -0.06 -0.00 -0.04 1.46 1.40 2k4xA8 LYS 49 HG3 0.04 0.03 0.08 -0.04 1.46 1.57 2k4xA8 LYS 49 HD2 0.05 0.00 -0.02 -0.04 1.69 1.69 2k4xA8 LYS 49 HD3 0.05 -0.01 -0.03 -0.04 1.68 1.65 2k4xA8 LYS 49 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 2k4xA8 LYS 49 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 2k4xA8 ALA 50 H 0.14 0.05 0.11 -0.55 8.40 8.15 2k4xA8 ALA 50 HA 0.07 -0.02 0.43 -0.75 4.34 4.06 2k4xA8 ALA 50 HB3 0.16 0.02 0.09 -0.04 1.41 1.64 2k4xA8 LYS 51 H 0.05 0.18 0.26 -0.55 8.42 8.36 2k4xA8 LYS 51 HA 0.04 0.22 0.81 -0.75 4.32 4.63 2k4xA8 LYS 51 HB2 0.03 0.06 -0.15 -0.04 1.87 1.77 2k4xA8 LYS 51 HB3 0.03 -0.03 0.07 -0.04 1.79 1.82 2k4xA8 LYS 51 HG2 0.02 -0.02 -0.20 -0.04 1.46 1.23 2k4xA8 LYS 51 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 2k4xA8 LYS 51 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.62 2k4xA8 LYS 51 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 2k4xA8 LYS 51 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2k4xA8 LYS 51 HE3 0.03 0.04 -0.09 -0.04 2.99 2.92 2k4xA8 LYS 52 H 0.03 0.14 0.01 -0.55 8.42 8.04 2k4xA8 LYS 52 HA 0.02 0.10 0.48 -0.75 4.32 4.17 2k4xA8 LYS 52 HB2 0.02 0.11 -0.14 -0.04 1.87 1.81 2k4xA8 LYS 52 HB3 0.02 0.01 0.10 -0.04 1.79 1.87 2k4xA8 LYS 52 HG2 0.01 0.02 -0.10 -0.04 1.46 1.35 2k4xA8 LYS 52 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.38 2k4xA8 LYS 52 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2k4xA8 LYS 52 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 2k4xA8 LYS 52 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2k4xA8 LYS 52 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2k4xA8 SER 53 H 0.03 0.11 -0.07 -0.55 8.46 7.99 2k4xA8 SER 53 HA 0.02 0.22 0.86 -0.75 4.49 4.84 2k4xA8 SER 53 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 2k4xA8 SER 53 HB3 0.02 0.05 0.03 -0.04 3.93 4.00 2k4xA8 LYS 54 H 0.02 0.08 -0.03 -0.55 8.42 7.93 2k4xA8 LYS 54 HA 0.01 0.15 0.64 -0.75 4.32 4.37 2k4xA8 LYS 54 HB2 0.01 0.10 -0.17 -0.04 1.87 1.77 2k4xA8 LYS 54 HB3 0.02 -0.04 0.05 -0.04 1.79 1.78 2k4xA8 LYS 54 HG2 0.01 -0.03 -0.21 -0.04 1.46 1.19 2k4xA8 LYS 54 HG3 0.01 0.05 -0.01 -0.04 1.46 1.46 2k4xA8 LYS 54 HD2 0.01 0.02 -0.03 -0.04 1.69 1.64 2k4xA8 LYS 54 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.59 2k4xA8 LYS 54 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2k4xA8 LYS 54 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 2k4xA8 SER 55 H 0.01 0.21 -0.06 -0.55 8.46 8.08 2k4xA8 SER 55 HA 0.01 0.19 0.47 -0.75 4.49 4.40 2k4xA8 SER 55 HB2 0.01 0.01 -0.01 -0.04 3.95 3.92 2k4xA8 SER 55 HB3 0.01 0.02 0.05 -0.04 3.93 3.97