============================================================================= 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 -0.386 15.503 -9.171 -99.200 -91.000 HIS 18 0.900 -2.046 48.896 -4.935 -99.200 -91.000 PHE 20 1.000 -8.666 50.722 -4.012 -99.200 -91.000 PHE 29 1.000 -5.064 53.545 2.348 -99.200 -91.000 HIS 33 0.900 -0.849 47.718 7.878 -99.200 -91.000 TYR 37 0.840 -5.424 42.884 2.227 -99.200 -91.000 TYR 44 0.840 -13.836 44.305 4.916 -99.200 -91.000 PHE 47 1.000 -6.219 38.431 10.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4xA1 MET 1 HA 0.00 -0.01 0.19 -0.75 4.52 3.95 2k4xA1 MET 1 HB2 0.00 -0.15 0.05 -0.04 2.15 2.01 2k4xA1 MET 1 HB3 0.00 0.03 -0.12 -0.04 2.03 1.91 2k4xA1 MET 1 HG2 0.00 -0.01 -0.01 -0.04 2.63 2.58 2k4xA1 MET 1 HG3 0.00 0.02 0.01 -0.04 2.56 2.55 2k4xA1 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2k4xA1 GLN 2 H 0.01 0.08 0.02 -0.55 8.47 8.03 2k4xA1 GLN 2 HA 0.01 -0.07 0.39 -0.75 4.36 3.93 2k4xA1 GLN 2 HB2 0.01 0.28 0.09 -0.04 2.15 2.48 2k4xA1 GLN 2 HB3 0.01 -0.04 0.01 -0.04 2.02 1.95 2k4xA1 GLN 2 HG2 0.00 -0.01 -0.06 -0.04 2.40 2.30 2k4xA1 GLN 2 HG3 0.01 -0.03 0.00 -0.04 2.39 2.33 2k4xA1 GLN 2 HE21 0.01 -0.05 0.04 -0.04 6.97 6.93 2k4xA1 GLN 2 HE22 0.00 0.07 -0.01 -0.04 7.69 7.71 2k4xA1 LYS 3 H 0.01 0.11 0.10 -0.55 8.42 8.09 2k4xA1 LYS 3 HA 0.01 0.21 0.86 -0.75 4.32 4.64 2k4xA1 LYS 3 HB2 0.02 0.03 -0.04 -0.04 1.87 1.83 2k4xA1 LYS 3 HB3 0.01 0.02 -0.02 -0.04 1.79 1.76 2k4xA1 LYS 3 HG2 0.03 -0.03 0.06 -0.04 1.46 1.48 2k4xA1 LYS 3 HG3 0.02 0.03 -0.01 -0.04 1.46 1.46 2k4xA1 LYS 3 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 2k4xA1 LYS 3 HD3 0.01 -0.11 0.17 -0.04 1.68 1.71 2k4xA1 LYS 3 HE2 0.02 0.01 0.05 -0.04 2.99 3.02 2k4xA1 LYS 3 HE3 0.02 -0.00 0.07 -0.04 2.99 3.04 2k4xA1 ARG 4 H 0.02 0.23 0.05 -0.55 8.46 8.20 2k4xA1 ARG 4 HA 0.02 0.15 0.78 -0.75 4.34 4.54 2k4xA1 ARG 4 HB2 0.02 0.01 0.20 -0.04 1.90 2.09 2k4xA1 ARG 4 HB3 0.02 -0.01 0.06 -0.04 1.80 1.82 2k4xA1 ARG 4 HG2 0.01 0.01 -0.01 -0.04 1.67 1.63 2k4xA1 ARG 4 HG3 0.01 0.02 -0.15 -0.04 1.67 1.51 2k4xA1 ARG 4 HD2 0.01 -0.14 -0.16 -0.04 3.22 2.89 2k4xA1 ARG 4 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 2k4xA1 GLU 5 H 0.05 0.31 -0.06 -0.55 8.60 8.36 2k4xA1 GLU 5 HA 0.09 0.21 0.86 -0.75 4.29 4.69 2k4xA1 GLU 5 HB2 0.14 0.03 0.14 -0.04 2.09 2.35 2k4xA1 GLU 5 HB3 0.16 0.00 0.06 -0.04 1.99 2.17 2k4xA1 GLU 5 HG2 0.04 0.08 -0.21 -0.04 2.34 2.20 2k4xA1 GLU 5 HG3 0.04 -0.09 -0.43 -0.04 2.34 1.82 2k4xA1 LEU 6 H 0.06 0.23 -0.19 -0.55 8.37 7.92 2k4xA1 LEU 6 HA -0.04 0.18 0.84 -0.75 4.35 4.58 2k4xA1 LEU 6 HB2 0.01 -0.01 0.15 -0.04 1.64 1.75 2k4xA1 LEU 6 HB3 -0.02 0.04 0.06 -0.04 1.64 1.68 2k4xA1 LEU 6 HG -0.02 0.06 -0.03 -0.04 1.64 1.61 2k4xA1 LEU 6 HD13 0.02 -0.04 -0.16 -0.04 0.93 0.70 2k4xA1 LEU 6 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.84 2k4xA1 TYR 7 H -0.13 0.31 -0.06 -0.55 8.29 7.86 2k4xA1 TYR 7 HA 0.00 0.10 0.81 -0.75 4.56 4.71 2k4xA1 TYR 7 HB2 0.00 0.06 0.01 -0.04 3.06 3.09 2k4xA1 TYR 7 HB3 0.00 -0.03 -0.05 -0.04 2.98 2.86 2k4xA1 TYR 7 HD2 0.00 0.07 -0.10 -0.04 7.15 7.08 2k4xA1 TYR 7 HE2 0.00 -0.00 0.02 -0.04 6.85 6.83 2k4xA1 GLU 8 H 0.08 0.09 0.12 -0.55 8.60 8.35 2k4xA1 GLU 8 HA -0.04 0.12 0.41 -0.75 4.29 4.02 2k4xA1 GLU 8 HB2 0.01 -0.04 0.13 -0.04 2.09 2.15 2k4xA1 GLU 8 HB3 0.01 0.06 0.07 -0.04 1.99 2.09 2k4xA1 GLU 8 HG2 0.05 -0.05 0.07 -0.04 2.34 2.37 2k4xA1 GLU 8 HG3 0.04 -0.00 -0.22 -0.04 2.34 2.12 2k4xA1 ILE 9 H 0.00 0.17 0.17 -0.55 8.25 8.04 2k4xA1 ILE 9 HA 0.05 0.19 0.75 -0.75 4.18 4.42 2k4xA1 ILE 9 HB 0.02 0.01 -0.06 -0.04 1.89 1.82 2k4xA1 ILE 9 HG12 -0.02 -0.06 -0.01 -0.04 1.49 1.36 2k4xA1 ILE 9 HG13 0.00 -0.01 -0.06 -0.04 1.21 1.10 2k4xA1 ILE 9 HG23 0.03 0.04 -0.21 -0.04 0.93 0.74 2k4xA1 ILE 9 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.80 2k4xA1 ALA 10 H 0.03 0.22 0.03 -0.55 8.40 8.13 2k4xA1 ALA 10 HA 0.02 0.19 0.92 -0.75 4.34 4.70 2k4xA1 ALA 10 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 2k4xA1 ASP 11 H 0.01 0.23 -0.04 -0.55 8.40 8.05 2k4xA1 ASP 11 HA 0.02 0.16 0.81 -0.75 4.63 4.86 2k4xA1 ASP 11 HB2 0.01 -0.03 -0.09 -0.04 2.71 2.57 2k4xA1 ASP 11 HB3 0.01 0.00 -0.01 -0.04 2.70 2.67 2k4xA1 GLY 12 H 0.01 0.17 0.10 -0.55 8.43 8.17 2k4xA1 GLY 12 HA2 0.01 0.06 0.48 -0.51 4.01 4.06 2k4xA1 GLY 12 HA3 0.01 0.04 0.32 -0.51 4.01 3.88 2k4xA1 LYS 13 H 0.01 0.21 0.21 -0.55 8.42 8.30 2k4xA1 LYS 13 HA 0.02 0.04 0.31 -0.75 4.32 3.93 2k4xA1 LYS 13 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 2k4xA1 LYS 13 HB3 0.02 -0.02 0.22 -0.04 1.79 1.97 2k4xA1 LYS 13 HG2 0.02 -0.04 -0.12 -0.04 1.46 1.28 2k4xA1 LYS 13 HG3 0.02 0.02 -0.05 -0.04 1.46 1.41 2k4xA1 LYS 13 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 2k4xA1 LYS 13 HD3 0.02 -0.01 0.04 -0.04 1.68 1.68 2k4xA1 LYS 13 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2k4xA1 LYS 13 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 2k4xA1 LEU 14 H 0.02 0.33 0.29 -0.55 8.37 8.46 2k4xA1 LEU 14 HA 0.02 0.10 0.74 -0.75 4.35 4.47 2k4xA1 LEU 14 HB2 0.02 0.00 0.22 -0.04 1.64 1.85 2k4xA1 LEU 14 HB3 0.02 -0.03 0.04 -0.04 1.64 1.63 2k4xA1 LEU 14 HG 0.02 0.22 -0.06 -0.04 1.64 1.78 2k4xA1 LEU 14 HD13 0.02 -0.01 0.01 -0.04 0.93 0.90 2k4xA1 LEU 14 HD23 0.02 0.00 -0.14 -0.04 0.89 0.73 2k4xA1 VAL 15 H 0.03 0.32 -0.03 -0.55 8.24 8.01 2k4xA1 VAL 15 HA 0.04 0.15 0.75 -0.75 4.13 4.32 2k4xA1 VAL 15 HB 0.04 -0.00 0.08 -0.04 2.12 2.19 2k4xA1 VAL 15 HG13 0.06 -0.00 -0.18 -0.04 0.97 0.81 2k4xA1 VAL 15 HG23 0.03 -0.00 -0.28 -0.04 0.95 0.66 2k4xA1 ARG 16 H 0.04 0.19 -0.06 -0.55 8.46 8.08 2k4xA1 ARG 16 HA 0.06 0.06 0.55 -0.75 4.34 4.25 2k4xA1 ARG 16 HB2 0.05 -0.02 0.15 -0.04 1.90 2.03 2k4xA1 ARG 16 HB3 0.06 0.09 0.04 -0.04 1.80 1.96 2k4xA1 ARG 16 HG2 0.04 0.02 -0.03 -0.04 1.67 1.65 2k4xA1 ARG 16 HG3 0.03 -0.04 -0.03 -0.04 1.67 1.59 2k4xA1 ARG 16 HD2 0.03 -0.00 0.00 -0.04 3.22 3.21 2k4xA1 ARG 16 HD3 0.04 0.03 -0.01 -0.04 3.22 3.24 2k4xA1 LYS 17 H 0.08 0.27 0.27 -0.55 8.42 8.49 2k4xA1 LYS 17 HA 0.08 0.01 0.29 -0.75 4.32 3.93 2k4xA1 LYS 17 HB2 0.08 0.08 0.12 -0.04 1.87 2.12 2k4xA1 LYS 17 HB3 0.19 0.01 0.03 -0.04 1.79 1.98 2k4xA1 LYS 17 HG2 -0.11 -0.05 0.04 -0.04 1.46 1.29 2k4xA1 LYS 17 HG3 -0.00 0.01 0.07 -0.04 1.46 1.50 2k4xA1 LYS 17 HD2 0.03 0.03 0.02 -0.04 1.69 1.73 2k4xA1 LYS 17 HD3 0.11 0.01 -0.01 -0.04 1.68 1.74 2k4xA1 LYS 17 HE2 -0.19 -0.01 0.00 -0.04 2.99 2.75 2k4xA1 LYS 17 HE3 -0.06 0.02 0.00 -0.04 2.99 2.90 2k4xA1 HIS 18 H -0.05 0.09 0.13 -0.55 8.41 8.03 2k4xA1 HIS 18 HA -0.12 0.02 0.33 -0.75 4.63 4.09 2k4xA1 HIS 18 HB2 -0.02 0.28 0.24 -0.04 3.26 3.72 2k4xA1 HIS 18 HB3 -0.29 -0.04 0.18 -0.04 3.20 3.01 2k4xA1 HIS 18 HD2 0.00 -0.04 -0.30 -0.04 6.97 6.58 2k4xA1 HIS 18 HE1 -0.05 0.00 -0.00 -0.04 7.75 7.65 2k4xA1 ARG 19 H -0.03 0.01 -0.00 -0.55 8.46 7.88 2k4xA1 ARG 19 HA 0.03 0.11 0.54 -0.75 4.34 4.26 2k4xA1 ARG 19 HB2 -0.07 0.07 0.06 -0.04 1.90 1.91 2k4xA1 ARG 19 HB3 -0.36 -0.06 0.12 -0.04 1.80 1.46 2k4xA1 ARG 19 HG2 -0.02 0.01 0.02 -0.04 1.67 1.63 2k4xA1 ARG 19 HG3 -0.10 -0.05 -0.02 -0.04 1.67 1.47 2k4xA1 ARG 19 HD2 -0.23 -0.11 -0.11 -0.04 3.22 2.72 2k4xA1 ARG 19 HD3 -0.09 0.35 -0.39 -0.04 3.22 3.05 2k4xA1 PHE 20 H 0.27 0.17 0.17 -0.55 8.34 8.41 2k4xA1 PHE 20 HA 0.02 -0.09 0.40 -0.75 4.62 4.20 2k4xA1 PHE 20 HB2 -0.01 0.01 -0.01 -0.04 3.15 3.10 2k4xA1 PHE 20 HB3 -0.00 0.01 0.07 -0.04 3.06 3.10 2k4xA1 PHE 20 HD2 0.07 0.04 0.06 -0.04 7.28 7.40 2k4xA1 PHE 20 HE2 0.08 -0.01 0.02 -0.04 7.38 7.44 2k4xA1 PHE 20 HZ 0.04 -0.03 -0.00 -0.04 7.32 7.30 2k4xA1 CYS 21 H 0.13 0.25 0.03 -0.55 8.50 8.36 2k4xA1 CYS 21 HA -0.24 0.21 0.69 -0.75 4.58 4.49 2k4xA1 CYS 21 HB2 -0.06 0.05 -0.05 -0.04 2.97 2.88 2k4xA1 CYS 21 HB3 -0.05 0.05 0.02 -0.04 2.97 2.94 2k4xA1 PRO 22 HA -0.07 0.09 0.13 -0.51 4.44 4.08 2k4xA1 PRO 22 HB2 -0.14 -0.05 0.12 -0.04 2.28 2.17 2k4xA1 PRO 22 HB3 -0.09 0.07 0.06 -0.04 2.02 2.02 2k4xA1 PRO 22 HG2 -0.28 0.03 0.07 -0.04 2.03 1.80 2k4xA1 PRO 22 HG3 -0.14 0.09 0.07 -0.04 2.03 2.01 2k4xA1 PRO 22 HD2 -0.71 0.04 0.12 -0.04 3.68 3.08 2k4xA1 PRO 22 HD3 -0.30 0.32 0.23 -0.04 3.65 3.86 2k4xA1 ARG 23 H -0.13 0.06 -0.08 -0.55 8.46 7.75 2k4xA1 ARG 23 HA -0.05 0.17 0.50 -0.75 4.34 4.21 2k4xA1 ARG 23 HB2 -0.06 -0.04 0.04 -0.04 1.90 1.80 2k4xA1 ARG 23 HB3 -0.04 0.05 0.04 -0.04 1.80 1.81 2k4xA1 ARG 23 HG2 -0.04 0.05 -0.04 -0.04 1.67 1.59 2k4xA1 ARG 23 HG3 -0.07 -0.06 0.01 -0.04 1.67 1.51 2k4xA1 ARG 23 HD2 -0.02 0.03 -0.00 -0.04 3.22 3.18 2k4xA1 ARG 23 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.15 2k4xA1 CYS 24 H -0.07 0.03 -0.17 -0.55 8.50 7.74 2k4xA1 CYS 24 HA -0.02 0.16 0.52 -0.75 4.58 4.49 2k4xA1 CYS 24 HB2 -0.02 0.07 -0.05 -0.04 2.97 2.93 2k4xA1 CYS 24 HB3 -0.01 0.00 0.04 -0.04 2.97 2.96 2k4xA1 GLY 25 H -0.03 0.24 -0.52 -0.55 8.43 7.58 2k4xA1 GLY 25 HA2 0.14 -0.12 0.16 -0.51 4.01 3.69 2k4xA1 GLY 25 HA3 -0.06 0.04 0.16 -0.51 4.01 3.64 2k4xA1 PRO 26 HA -0.12 -0.00 0.48 -0.51 4.44 4.29 2k4xA1 PRO 26 HB2 -0.05 0.04 0.16 -0.04 2.28 2.39 2k4xA1 PRO 26 HB3 -0.08 -0.00 0.08 -0.04 2.02 1.98 2k4xA1 PRO 26 HG2 -0.07 0.05 0.04 -0.04 2.03 2.01 2k4xA1 PRO 26 HG3 -0.12 0.00 0.03 -0.04 2.03 1.89 2k4xA1 PRO 26 HD2 -0.06 0.20 -0.20 -0.04 3.68 3.58 2k4xA1 PRO 26 HD3 -0.10 0.09 0.03 -0.04 3.65 3.63 2k4xA1 GLY 27 H 0.03 0.26 0.27 -0.55 8.43 8.44 2k4xA1 GLY 27 HA2 0.05 -0.07 0.33 -0.51 4.01 3.81 2k4xA1 GLY 27 HA3 0.03 0.21 0.84 -0.51 4.01 4.57 2k4xA1 VAL 28 H 0.08 0.61 -0.22 -0.55 8.24 8.16 2k4xA1 VAL 28 HA 0.13 0.06 0.86 -0.75 4.13 4.42 2k4xA1 VAL 28 HB 0.01 -0.05 0.05 -0.04 2.12 2.10 2k4xA1 VAL 28 HG13 -0.08 0.01 -0.11 -0.04 0.97 0.75 2k4xA1 VAL 28 HG23 0.02 0.01 -0.19 -0.04 0.95 0.74 2k4xA1 PHE 29 H 0.52 0.11 0.03 -0.55 8.34 8.45 2k4xA1 PHE 29 HA 0.35 0.07 0.51 -0.75 4.62 4.80 2k4xA1 PHE 29 HB2 -0.11 0.01 0.03 -0.04 3.15 3.04 2k4xA1 PHE 29 HB3 0.16 0.03 0.07 -0.04 3.06 3.28 2k4xA1 PHE 29 HD2 -0.00 0.05 -0.15 -0.04 7.28 7.14 2k4xA1 PHE 29 HE2 -0.02 -0.00 -0.04 -0.04 7.38 7.28 2k4xA1 PHE 29 HZ -0.01 0.00 -0.03 -0.04 7.32 7.25 2k4xA1 LEU 30 H -0.03 0.15 0.06 -0.55 8.37 8.00 2k4xA1 LEU 30 HA -0.13 0.17 0.84 -0.75 4.35 4.48 2k4xA1 LEU 30 HB2 -0.03 -0.18 -0.09 -0.04 1.64 1.31 2k4xA1 LEU 30 HB3 -0.05 0.24 0.16 -0.04 1.64 1.96 2k4xA1 LEU 30 HG 0.13 -0.09 -0.24 -0.04 1.64 1.40 2k4xA1 LEU 30 HD13 0.12 0.02 -0.26 -0.04 0.93 0.77 2k4xA1 LEU 30 HD23 -0.17 0.02 -0.21 -0.04 0.89 0.50 2k4xA1 ALA 31 H -0.24 0.54 0.28 -0.55 8.40 8.44 2k4xA1 ALA 31 HA 0.10 0.01 0.27 -0.75 4.34 3.96 2k4xA1 ALA 31 HB3 -0.05 -0.03 0.11 -0.04 1.41 1.40 2k4xA1 GLU 32 H 0.09 0.15 0.34 -0.55 8.60 8.63 2k4xA1 GLU 32 HA -0.08 0.11 0.73 -0.75 4.29 4.30 2k4xA1 GLU 32 HB2 0.10 0.04 0.18 -0.04 2.09 2.37 2k4xA1 GLU 32 HB3 -0.09 -0.06 0.24 -0.04 1.99 2.04 2k4xA1 GLU 32 HG2 -0.16 -0.00 -0.22 -0.04 2.34 1.91 2k4xA1 GLU 32 HG3 -0.25 0.08 -0.00 -0.04 2.34 2.13 2k4xA1 HIS 33 H -0.12 0.74 0.53 -0.55 8.41 9.01 2k4xA1 HIS 33 HA -0.07 0.16 0.89 -0.75 4.63 4.85 2k4xA1 HIS 33 HB2 -0.11 0.01 0.05 -0.04 3.26 3.17 2k4xA1 HIS 33 HB3 -0.06 -0.12 0.11 -0.04 3.20 3.09 2k4xA1 HIS 33 HD2 -0.05 0.15 -0.15 -0.04 6.97 6.87 2k4xA1 HIS 33 HE1 0.01 0.00 -0.06 -0.04 7.75 7.65 2k4xA1 ALA 34 H 0.04 0.16 0.16 -0.55 8.40 8.21 2k4xA1 ALA 34 HA -0.05 0.10 0.28 -0.75 4.34 3.91 2k4xA1 ALA 34 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 2k4xA1 ASP 35 H -0.00 -0.05 -0.39 -0.55 8.40 7.41 2k4xA1 ASP 35 HA -0.00 0.24 0.83 -0.75 4.63 4.94 2k4xA1 ASP 35 HB2 0.04 0.03 0.10 -0.04 2.71 2.83 2k4xA1 ASP 35 HB3 0.01 -0.02 -0.02 -0.04 2.70 2.62 2k4xA1 ARG 36 H -0.09 0.20 -0.08 -0.55 8.46 7.93 2k4xA1 ARG 36 HA -0.15 -0.10 0.67 -0.75 4.34 4.02 2k4xA1 ARG 36 HB2 -0.30 0.15 0.23 -0.04 1.90 1.94 2k4xA1 ARG 36 HB3 0.09 0.10 -0.23 -0.04 1.80 1.71 2k4xA1 ARG 36 HG2 -0.07 -0.18 -0.19 -0.04 1.67 1.19 2k4xA1 ARG 36 HG3 -0.13 0.11 -0.25 -0.04 1.67 1.37 2k4xA1 ARG 36 HD2 -0.41 0.05 -0.08 -0.04 3.22 2.74 2k4xA1 ARG 36 HD3 0.03 -0.02 -0.12 -0.04 3.22 3.08 2k4xA1 TYR 37 H -0.05 0.74 0.44 -0.55 8.29 8.86 2k4xA1 TYR 37 HA 0.04 0.41 0.93 -0.75 4.56 5.19 2k4xA1 TYR 37 HB2 -0.03 -0.10 -0.02 -0.04 3.06 2.87 2k4xA1 TYR 37 HB3 -0.00 -0.00 -0.12 -0.04 2.98 2.82 2k4xA1 TYR 37 HD2 -0.02 0.07 -0.30 -0.04 7.15 6.86 2k4xA1 TYR 37 HE2 -0.01 -0.05 -0.12 -0.04 6.85 6.63 2k4xA1 SER 38 H 0.13 0.37 0.20 -0.55 8.46 8.61 2k4xA1 SER 38 HA -0.01 0.18 0.60 -0.75 4.49 4.50 2k4xA1 SER 38 HB2 -0.03 0.11 -0.15 -0.04 3.95 3.83 2k4xA1 SER 38 HB3 0.04 -0.04 -0.04 -0.04 3.93 3.85 2k4xA1 CYS 39 H 0.00 0.21 -0.07 -0.55 8.50 8.10 2k4xA1 CYS 39 HA -0.09 0.22 0.93 -0.75 4.58 4.89 2k4xA1 CYS 39 HB2 0.05 0.12 -0.06 -0.04 2.97 3.05 2k4xA1 CYS 39 HB3 0.09 -0.16 0.24 -0.04 2.97 3.10 2k4xA1 GLY 40 H -0.08 0.24 -0.02 -0.55 8.43 8.03 2k4xA1 GLY 40 HA2 -0.02 0.04 0.55 -0.51 4.01 4.08 2k4xA1 GLY 40 HA3 -0.03 0.09 0.39 -0.51 4.01 3.95 2k4xA1 ARG 41 H -0.01 0.18 0.30 -0.55 8.46 8.38 2k4xA1 ARG 41 HA -0.00 0.11 0.46 -0.75 4.34 4.15 2k4xA1 ARG 41 HB2 -0.02 0.24 -0.18 -0.04 1.90 1.89 2k4xA1 ARG 41 HB3 -0.02 -0.13 -0.14 -0.04 1.80 1.48 2k4xA1 ARG 41 HG2 -0.01 0.03 -0.06 -0.04 1.67 1.60 2k4xA1 ARG 41 HG3 -0.00 -0.02 -0.16 -0.04 1.67 1.44 2k4xA1 ARG 41 HD2 0.00 -0.03 0.12 -0.04 3.22 3.28 2k4xA1 ARG 41 HD3 0.00 0.05 0.06 -0.04 3.22 3.30 2k4xA1 CYS 42 H 0.01 0.16 0.20 -0.55 8.50 8.33 2k4xA1 CYS 42 HA 0.01 0.28 0.90 -0.75 4.58 5.02 2k4xA1 CYS 42 HB2 0.03 0.05 0.15 -0.04 2.97 3.16 2k4xA1 CYS 42 HB3 0.01 0.05 -0.08 -0.04 2.97 2.91 2k4xA1 GLY 43 H 0.02 0.17 0.29 -0.55 8.43 8.36 2k4xA1 GLY 43 HA2 0.00 0.01 0.29 -0.51 4.01 3.80 2k4xA1 GLY 43 HA3 0.01 0.14 0.38 -0.51 4.01 4.03 2k4xA1 TYR 44 H 0.12 -0.03 -0.25 -0.55 8.29 7.57 2k4xA1 TYR 44 HA -0.03 0.13 0.46 -0.75 4.56 4.37 2k4xA1 TYR 44 HB2 -0.03 0.02 0.01 -0.04 3.06 3.03 2k4xA1 TYR 44 HB3 -0.04 -0.07 0.07 -0.04 2.98 2.90 2k4xA1 TYR 44 HD2 -0.03 -0.02 -0.17 -0.04 7.15 6.89 2k4xA1 TYR 44 HE2 -0.05 0.02 -0.10 -0.04 6.85 6.68 2k4xA1 THR 45 H -0.33 0.29 0.28 -0.55 8.28 7.98 2k4xA1 THR 45 HA -0.13 0.12 0.80 -0.75 4.39 4.42 2k4xA1 THR 45 HB -0.20 0.01 0.13 -0.04 4.32 4.22 2k4xA1 THR 45 HG23 -0.35 0.08 -0.00 -0.04 1.22 0.90 2k4xA1 GLU 46 H -0.14 0.43 0.11 -0.55 8.60 8.46 2k4xA1 GLU 46 HA -0.18 0.14 0.79 -0.75 4.29 4.30 2k4xA1 GLU 46 HB2 -0.21 0.02 -0.22 -0.04 2.09 1.64 2k4xA1 GLU 46 HB3 0.02 -0.02 -0.09 -0.04 1.99 1.87 2k4xA1 GLU 46 HG2 0.01 -0.00 -0.05 -0.04 2.34 2.26 2k4xA1 GLU 46 HG3 0.13 0.18 -0.09 -0.04 2.34 2.52 2k4xA1 PHE 47 H 0.17 0.15 0.16 -0.55 8.34 8.27 2k4xA1 PHE 47 HA 0.04 0.08 0.84 -0.75 4.62 4.83 2k4xA1 PHE 47 HB2 0.02 -0.03 0.05 -0.04 3.15 3.15 2k4xA1 PHE 47 HB3 0.01 0.14 0.01 -0.04 3.06 3.18 2k4xA1 PHE 47 HD2 -0.02 0.05 0.02 -0.04 7.28 7.29 2k4xA1 PHE 47 HE2 -0.03 0.01 -0.04 -0.04 7.38 7.27 2k4xA1 PHE 47 HZ -0.03 0.00 -0.04 -0.04 7.32 7.21 2k4xA1 LYS 48 H 0.12 0.48 0.27 -0.55 8.42 8.73 2k4xA1 LYS 48 HA 0.16 0.03 0.56 -0.75 4.32 4.32 2k4xA1 LYS 48 HB2 0.01 0.15 0.04 -0.04 1.87 2.02 2k4xA1 LYS 48 HB3 0.01 -0.00 -0.03 -0.04 1.79 1.73 2k4xA1 LYS 48 HG2 -0.36 -0.11 -0.33 -0.04 1.46 0.62 2k4xA1 LYS 48 HG3 -0.15 0.15 -0.35 -0.04 1.46 1.07 2k4xA1 LYS 48 HD2 -0.04 -0.01 -0.07 -0.04 1.69 1.53 2k4xA1 LYS 48 HD3 -0.06 -0.04 -0.09 -0.04 1.68 1.45 2k4xA1 LYS 48 HE2 -0.83 0.03 -0.10 -0.04 2.99 2.04 2k4xA1 LYS 48 HE3 -0.21 0.06 -0.10 -0.04 2.99 2.70 2k4xA1 LYS 49 H 0.16 0.26 0.16 -0.55 8.42 8.45 2k4xA1 LYS 49 HA 0.07 -0.03 0.32 -0.75 4.32 3.93 2k4xA1 LYS 49 HB2 0.08 -0.03 0.10 -0.04 1.87 1.97 2k4xA1 LYS 49 HB3 0.05 0.03 -0.01 -0.04 1.79 1.83 2k4xA1 LYS 49 HG2 0.11 -0.05 0.02 -0.04 1.46 1.50 2k4xA1 LYS 49 HG3 0.14 0.20 0.14 -0.04 1.46 1.90 2k4xA1 LYS 49 HD2 0.07 -0.01 0.03 -0.04 1.69 1.73 2k4xA1 LYS 49 HD3 0.06 -0.00 0.02 -0.04 1.68 1.71 2k4xA1 LYS 49 HE2 0.08 0.02 0.04 -0.04 2.99 3.09 2k4xA1 LYS 49 HE3 0.06 -0.01 0.02 -0.04 2.99 3.02 2k4xA1 ALA 50 H 0.02 0.10 0.20 -0.55 8.40 8.17 2k4xA1 ALA 50 HA 0.02 0.05 0.46 -0.75 4.34 4.11 2k4xA1 ALA 50 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 2k4xA1 LYS 51 H 0.02 0.15 0.13 -0.55 8.42 8.16 2k4xA1 LYS 51 HA 0.02 0.09 0.46 -0.75 4.32 4.13 2k4xA1 LYS 51 HB2 0.01 -0.02 0.20 -0.04 1.87 2.02 2k4xA1 LYS 51 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 2k4xA1 LYS 51 HG2 0.03 0.04 0.09 -0.04 1.46 1.57 2k4xA1 LYS 51 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 2k4xA1 LYS 51 HD2 0.03 0.03 -0.23 -0.04 1.69 1.48 2k4xA1 LYS 51 HD3 0.04 0.04 -0.04 -0.04 1.68 1.68 2k4xA1 LYS 51 HE2 0.03 0.00 -0.05 -0.04 2.99 2.93 2k4xA1 LYS 51 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 2k4xA1 LYS 52 H 0.01 0.28 0.15 -0.55 8.42 8.30 2k4xA1 LYS 52 HA -0.01 0.11 0.46 -0.75 4.32 4.14 2k4xA1 LYS 52 HB2 -0.00 -0.03 0.19 -0.04 1.87 1.99 2k4xA1 LYS 52 HB3 -0.01 0.01 0.06 -0.04 1.79 1.81 2k4xA1 LYS 52 HG2 -0.01 0.00 -0.05 -0.04 1.46 1.36 2k4xA1 LYS 52 HG3 -0.00 0.16 0.02 -0.04 1.46 1.60 2k4xA1 LYS 52 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 2k4xA1 LYS 52 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.63 2k4xA1 LYS 52 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2k4xA1 LYS 52 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2k4xA1 SER 53 H -0.01 0.52 0.23 -0.55 8.46 8.66 2k4xA1 SER 53 HA -0.01 0.11 0.81 -0.75 4.49 4.64 2k4xA1 SER 53 HB2 -0.01 -0.22 0.04 -0.04 3.95 3.72 2k4xA1 SER 53 HB3 -0.00 0.01 -0.02 -0.04 3.93 3.88 2k4xA1 LYS 54 H -0.03 0.14 0.11 -0.55 8.42 8.07 2k4xA1 LYS 54 HA -0.05 0.12 0.41 -0.75 4.32 4.04 2k4xA1 LYS 54 HB2 -0.14 0.06 0.06 -0.04 1.87 1.81 2k4xA1 LYS 54 HB3 -0.08 0.01 0.10 -0.04 1.79 1.79 2k4xA1 LYS 54 HG2 -0.05 -0.09 0.07 -0.04 1.46 1.35 2k4xA1 LYS 54 HG3 -0.10 -0.00 -0.18 -0.04 1.46 1.14 2k4xA1 LYS 54 HD2 -0.10 -0.00 0.00 -0.04 1.69 1.55 2k4xA1 LYS 54 HD3 -0.06 -0.04 -0.05 -0.04 1.68 1.49 2k4xA1 LYS 54 HE2 -0.61 -0.04 -0.02 -0.04 2.99 2.28 2k4xA1 LYS 54 HE3 -0.38 0.20 -0.05 -0.04 2.99 2.72 2k4xA1 SER 55 H -0.04 -0.08 -0.40 -0.55 8.46 7.39 2k4xA1 SER 55 HA -0.03 0.24 0.31 -0.75 4.49 4.24 2k4xA1 SER 55 HB2 -0.06 0.18 -0.17 -0.04 3.95 3.85 2k4xA1 SER 55 HB3 -0.03 -0.11 0.05 -0.04 3.93 3.80