============================================================================= 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 2.812 71.288 -17.609 -99.200 -91.000 HIS 18 0.900 -1.862 48.630 -3.173 -99.200 -91.000 PHE 20 1.000 -8.089 50.170 -4.156 -99.200 -91.000 PHE 29 1.000 -5.224 54.625 1.788 -99.200 -91.000 HIS 33 0.900 -1.365 47.589 8.145 -99.200 -91.000 TYR 37 0.840 -5.256 43.468 1.645 -99.200 -91.000 TYR 44 0.840 -13.246 44.046 4.895 -99.200 -91.000 PHE 47 1.000 -6.054 37.765 10.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4xA4 MET 1 HA 0.01 -0.06 0.08 -0.75 4.52 3.80 2k4xA4 MET 1 HB2 0.00 0.02 -0.03 -0.04 2.15 2.10 2k4xA4 MET 1 HB3 0.00 -0.17 0.09 -0.04 2.03 1.91 2k4xA4 MET 1 HG2 0.00 -0.01 0.03 -0.04 2.63 2.61 2k4xA4 MET 1 HG3 -0.00 0.02 0.02 -0.04 2.56 2.56 2k4xA4 MET 1 HE3 -0.00 0.00 0.00 -0.04 2.10 2.06 2k4xA4 GLN 2 H 0.01 0.01 0.01 -0.55 8.47 7.95 2k4xA4 GLN 2 HA 0.01 -0.11 0.40 -0.75 4.36 3.90 2k4xA4 GLN 2 HB2 0.01 -0.06 -0.10 -0.04 2.15 1.96 2k4xA4 GLN 2 HB3 0.01 0.38 0.18 -0.04 2.02 2.55 2k4xA4 GLN 2 HG2 0.02 -0.02 -0.09 -0.04 2.40 2.26 2k4xA4 GLN 2 HG3 0.01 -0.10 0.04 -0.04 2.39 2.30 2k4xA4 GLN 2 HE21 0.01 0.12 0.02 -0.04 6.97 7.08 2k4xA4 GLN 2 HE22 0.01 -0.06 0.02 -0.04 7.69 7.61 2k4xA4 LYS 3 H 0.01 0.07 0.09 -0.55 8.42 8.04 2k4xA4 LYS 3 HA 0.02 0.09 0.22 -0.75 4.32 3.90 2k4xA4 LYS 3 HB2 0.01 0.03 0.06 -0.04 1.87 1.92 2k4xA4 LYS 3 HB3 0.01 -0.02 0.11 -0.04 1.79 1.85 2k4xA4 LYS 3 HG2 0.01 0.05 -0.17 -0.04 1.46 1.31 2k4xA4 LYS 3 HG3 0.01 0.02 -0.02 -0.04 1.46 1.42 2k4xA4 LYS 3 HD2 0.01 0.02 0.07 -0.04 1.69 1.75 2k4xA4 LYS 3 HD3 0.01 -0.15 0.11 -0.04 1.68 1.62 2k4xA4 LYS 3 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2k4xA4 LYS 3 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 2k4xA4 ARG 4 H 0.01 -0.02 -0.39 -0.55 8.46 7.51 2k4xA4 ARG 4 HA 0.02 0.09 0.73 -0.75 4.34 4.42 2k4xA4 ARG 4 HB2 0.01 0.01 0.01 -0.04 1.90 1.89 2k4xA4 ARG 4 HB3 0.01 -0.03 0.03 -0.04 1.80 1.77 2k4xA4 ARG 4 HG2 0.01 -0.08 0.06 -0.04 1.67 1.62 2k4xA4 ARG 4 HG3 0.02 0.06 0.11 -0.04 1.67 1.82 2k4xA4 ARG 4 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 2k4xA4 ARG 4 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2k4xA4 GLU 5 H 0.03 0.24 0.03 -0.55 8.60 8.36 2k4xA4 GLU 5 HA 0.08 0.09 0.64 -0.75 4.29 4.34 2k4xA4 GLU 5 HB2 0.07 0.28 -0.15 -0.04 2.09 2.24 2k4xA4 GLU 5 HB3 0.11 -0.03 0.12 -0.04 1.99 2.15 2k4xA4 GLU 5 HG2 0.11 0.04 0.01 -0.04 2.34 2.45 2k4xA4 GLU 5 HG3 0.41 -0.11 -0.07 -0.04 2.34 2.52 2k4xA4 LEU 6 H 0.07 0.21 -0.07 -0.55 8.37 8.02 2k4xA4 LEU 6 HA -0.07 0.21 0.91 -0.75 4.35 4.64 2k4xA4 LEU 6 HB2 0.01 -0.00 0.17 -0.04 1.64 1.77 2k4xA4 LEU 6 HB3 -0.03 0.03 0.03 -0.04 1.64 1.63 2k4xA4 LEU 6 HG 0.00 -0.10 -0.17 -0.04 1.64 1.33 2k4xA4 LEU 6 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.87 2k4xA4 LEU 6 HD23 -0.04 0.06 -0.06 -0.04 0.89 0.81 2k4xA4 TYR 7 H -0.27 0.28 -0.05 -0.55 8.29 7.70 2k4xA4 TYR 7 HA -0.00 0.15 0.91 -0.75 4.56 4.87 2k4xA4 TYR 7 HB2 -0.00 -0.01 0.01 -0.04 3.06 3.02 2k4xA4 TYR 7 HB3 -0.00 0.02 -0.03 -0.04 2.98 2.93 2k4xA4 TYR 7 HD2 -0.00 -0.04 -0.09 -0.04 7.15 6.98 2k4xA4 TYR 7 HE2 -0.00 0.03 0.02 -0.04 6.85 6.86 2k4xA4 GLU 8 H 0.04 0.30 0.02 -0.55 8.60 8.40 2k4xA4 GLU 8 HA -0.00 0.07 0.55 -0.75 4.29 4.16 2k4xA4 GLU 8 HB2 -0.03 0.04 -0.06 -0.04 2.09 2.00 2k4xA4 GLU 8 HB3 -0.10 0.10 -0.10 -0.04 1.99 1.85 2k4xA4 GLU 8 HG2 -0.04 -0.04 -0.26 -0.04 2.34 1.95 2k4xA4 GLU 8 HG3 -0.02 0.00 -0.02 -0.04 2.34 2.27 2k4xA4 ILE 9 H 0.02 0.16 0.09 -0.55 8.25 7.97 2k4xA4 ILE 9 HA 0.02 0.10 0.66 -0.75 4.18 4.20 2k4xA4 ILE 9 HB 0.01 0.01 -0.03 -0.04 1.89 1.84 2k4xA4 ILE 9 HG12 0.02 -0.03 0.13 -0.04 1.49 1.58 2k4xA4 ILE 9 HG13 0.01 0.02 0.09 -0.04 1.21 1.29 2k4xA4 ILE 9 HG23 0.03 0.01 -0.04 -0.04 0.93 0.89 2k4xA4 ILE 9 HD13 0.01 0.01 -0.01 -0.04 0.88 0.86 2k4xA4 ALA 10 H 0.01 0.21 0.11 -0.55 8.40 8.19 2k4xA4 ALA 10 HA 0.00 0.14 0.80 -0.75 4.34 4.53 2k4xA4 ALA 10 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 2k4xA4 ASP 11 H 0.01 0.29 0.12 -0.55 8.40 8.27 2k4xA4 ASP 11 HA 0.01 0.17 0.74 -0.75 4.63 4.79 2k4xA4 ASP 11 HB2 0.01 -0.00 0.06 -0.04 2.71 2.74 2k4xA4 ASP 11 HB3 0.01 0.03 -0.21 -0.04 2.70 2.48 2k4xA4 GLY 12 H 0.02 0.16 0.11 -0.55 8.43 8.18 2k4xA4 GLY 12 HA2 0.03 0.13 0.64 -0.51 4.01 4.30 2k4xA4 GLY 12 HA3 0.03 0.01 0.35 -0.51 4.01 3.89 2k4xA4 LYS 13 H 0.04 0.36 0.15 -0.55 8.42 8.41 2k4xA4 LYS 13 HA 0.07 0.08 0.70 -0.75 4.32 4.42 2k4xA4 LYS 13 HB2 0.01 0.03 -0.32 -0.04 1.87 1.55 2k4xA4 LYS 13 HB3 0.01 0.05 -0.03 -0.04 1.79 1.78 2k4xA4 LYS 13 HG2 0.00 0.02 -0.17 -0.04 1.46 1.27 2k4xA4 LYS 13 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.44 2k4xA4 LYS 13 HD2 -0.03 -0.00 -0.07 -0.04 1.69 1.55 2k4xA4 LYS 13 HD3 -0.02 0.01 -0.08 -0.04 1.68 1.56 2k4xA4 LYS 13 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.86 2k4xA4 LYS 13 HE3 -0.09 -0.01 -0.03 -0.04 2.99 2.82 2k4xA4 LEU 14 H 0.20 0.17 0.05 -0.55 8.37 8.24 2k4xA4 LEU 14 HA 0.36 0.06 0.20 -0.75 4.35 4.21 2k4xA4 LEU 14 HB2 -0.03 0.18 -0.11 -0.04 1.64 1.65 2k4xA4 LEU 14 HB3 -0.09 0.03 0.21 -0.04 1.64 1.76 2k4xA4 LEU 14 HG -0.71 0.01 -0.02 -0.04 1.64 0.88 2k4xA4 LEU 14 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.76 2k4xA4 LEU 14 HD23 -0.20 0.01 -0.05 -0.04 0.89 0.62 2k4xA4 VAL 15 H 0.16 -0.08 -0.33 -0.55 8.24 7.44 2k4xA4 VAL 15 HA 0.07 0.27 0.72 -0.75 4.13 4.44 2k4xA4 VAL 15 HB 0.07 -0.14 -0.02 -0.04 2.12 1.99 2k4xA4 VAL 15 HG13 0.04 0.02 -0.13 -0.04 0.97 0.85 2k4xA4 VAL 15 HG23 0.04 0.01 -0.15 -0.04 0.95 0.82 2k4xA4 ARG 16 H 0.11 -0.05 -0.10 -0.55 8.46 7.87 2k4xA4 ARG 16 HA 0.07 0.22 0.65 -0.75 4.34 4.53 2k4xA4 ARG 16 HB2 0.04 0.04 -0.37 -0.04 1.90 1.57 2k4xA4 ARG 16 HB3 0.03 -0.09 0.05 -0.04 1.80 1.75 2k4xA4 ARG 16 HG2 0.03 0.08 0.04 -0.04 1.67 1.79 2k4xA4 ARG 16 HG3 0.02 -0.00 -0.04 -0.04 1.67 1.61 2k4xA4 ARG 16 HD2 0.01 0.01 -0.06 -0.04 3.22 3.14 2k4xA4 ARG 16 HD3 0.01 -0.03 -0.19 -0.04 3.22 2.96 2k4xA4 LYS 17 H 0.05 0.09 0.06 -0.55 8.42 8.06 2k4xA4 LYS 17 HA -0.03 0.08 0.27 -0.75 4.32 3.88 2k4xA4 LYS 17 HB2 0.01 -0.01 0.22 -0.04 1.87 2.05 2k4xA4 LYS 17 HB3 -0.07 0.05 0.11 -0.04 1.79 1.84 2k4xA4 LYS 17 HG2 -0.01 0.04 0.01 -0.04 1.46 1.46 2k4xA4 LYS 17 HG3 0.01 -0.06 0.08 -0.04 1.46 1.44 2k4xA4 LYS 17 HD2 -0.02 0.03 0.03 -0.04 1.69 1.68 2k4xA4 LYS 17 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 2k4xA4 LYS 17 HE2 0.01 0.00 0.07 -0.04 2.99 3.03 2k4xA4 LYS 17 HE3 0.00 0.03 0.03 -0.04 2.99 3.01 2k4xA4 HIS 18 H -0.06 0.54 0.32 -0.55 8.41 8.67 2k4xA4 HIS 18 HA -0.09 -0.04 0.33 -0.75 4.63 4.07 2k4xA4 HIS 18 HB2 -0.12 -0.12 -0.22 -0.04 3.26 2.76 2k4xA4 HIS 18 HB3 -0.60 0.01 -0.04 -0.04 3.20 2.52 2k4xA4 HIS 18 HD2 0.03 0.05 0.10 -0.04 6.97 7.11 2k4xA4 HIS 18 HE1 -0.02 -0.03 0.06 -0.04 7.75 7.72 2k4xA4 ARG 19 H -0.11 0.09 0.13 -0.55 8.46 8.02 2k4xA4 ARG 19 HA -0.25 0.12 0.71 -0.75 4.34 4.18 2k4xA4 ARG 19 HB2 -0.83 -0.03 0.07 -0.04 1.90 1.07 2k4xA4 ARG 19 HB3 -0.31 0.08 0.05 -0.04 1.80 1.58 2k4xA4 ARG 19 HG2 -0.13 0.04 0.03 -0.04 1.67 1.56 2k4xA4 ARG 19 HG3 -0.15 -0.04 0.06 -0.04 1.67 1.49 2k4xA4 ARG 19 HD2 -0.07 0.01 0.01 -0.04 3.22 3.12 2k4xA4 ARG 19 HD3 -0.38 -0.02 -0.00 -0.04 3.22 2.77 2k4xA4 PHE 20 H -0.03 0.17 0.17 -0.55 8.34 8.10 2k4xA4 PHE 20 HA 0.07 0.07 0.91 -0.75 4.62 4.91 2k4xA4 PHE 20 HB2 0.02 0.03 -0.05 -0.04 3.15 3.11 2k4xA4 PHE 20 HB3 0.04 0.07 0.06 -0.04 3.06 3.18 2k4xA4 PHE 20 HD2 0.09 -0.11 0.02 -0.04 7.28 7.24 2k4xA4 PHE 20 HE2 0.05 -0.03 -0.10 -0.04 7.38 7.25 2k4xA4 PHE 20 HZ 0.04 -0.20 -0.05 -0.04 7.32 7.07 2k4xA4 CYS 21 H 0.20 0.26 0.01 -0.55 8.50 8.43 2k4xA4 CYS 21 HA 0.01 0.17 0.57 -0.75 4.58 4.57 2k4xA4 CYS 21 HB2 0.11 0.04 -0.04 -0.04 2.97 3.04 2k4xA4 CYS 21 HB3 0.03 0.05 -0.00 -0.04 2.97 3.01 2k4xA4 PRO 22 HA -0.02 0.10 0.19 -0.51 4.44 4.19 2k4xA4 PRO 22 HB2 -0.12 -0.05 0.13 -0.04 2.28 2.20 2k4xA4 PRO 22 HB3 -0.07 0.07 0.08 -0.04 2.02 2.06 2k4xA4 PRO 22 HG2 -0.27 0.03 0.09 -0.04 2.03 1.84 2k4xA4 PRO 22 HG3 -0.12 0.09 0.11 -0.04 2.03 2.07 2k4xA4 PRO 22 HD2 -0.43 0.03 0.16 -0.04 3.68 3.39 2k4xA4 PRO 22 HD3 -0.15 0.30 0.30 -0.04 3.65 4.06 2k4xA4 ARG 23 H -0.10 0.06 -0.10 -0.55 8.46 7.76 2k4xA4 ARG 23 HA -0.04 0.17 0.44 -0.75 4.34 4.16 2k4xA4 ARG 23 HB2 -0.06 -0.05 0.05 -0.04 1.90 1.80 2k4xA4 ARG 23 HB3 -0.04 0.06 0.01 -0.04 1.80 1.79 2k4xA4 ARG 23 HG2 -0.05 0.05 -0.03 -0.04 1.67 1.61 2k4xA4 ARG 23 HG3 -0.08 -0.06 0.01 -0.04 1.67 1.50 2k4xA4 ARG 23 HD2 -0.03 0.03 -0.00 -0.04 3.22 3.17 2k4xA4 ARG 23 HD3 -0.04 0.01 -0.00 -0.04 3.22 3.14 2k4xA4 CYS 24 H -0.04 -0.02 -0.20 -0.55 8.50 7.69 2k4xA4 CYS 24 HA -0.03 0.16 0.48 -0.75 4.58 4.44 2k4xA4 CYS 24 HB2 -0.01 0.04 -0.07 -0.04 2.97 2.89 2k4xA4 CYS 24 HB3 -0.03 0.02 0.03 -0.04 2.97 2.95 2k4xA4 GLY 25 H -0.02 0.19 -0.61 -0.55 8.43 7.45 2k4xA4 GLY 25 HA2 0.03 -0.06 0.17 -0.51 4.01 3.63 2k4xA4 GLY 25 HA3 -0.02 0.04 0.17 -0.51 4.01 3.69 2k4xA4 PRO 26 HA -0.09 0.00 0.37 -0.51 4.44 4.22 2k4xA4 PRO 26 HB2 -0.04 0.02 0.15 -0.04 2.28 2.37 2k4xA4 PRO 26 HB3 -0.05 -0.00 0.09 -0.04 2.02 2.01 2k4xA4 PRO 26 HG2 -0.03 0.07 0.01 -0.04 2.03 2.04 2k4xA4 PRO 26 HG3 -0.03 0.01 0.05 -0.04 2.03 2.02 2k4xA4 PRO 26 HD2 -0.03 0.15 -0.26 -0.04 3.68 3.49 2k4xA4 PRO 26 HD3 -0.05 0.08 0.05 -0.04 3.65 3.70 2k4xA4 GLY 27 H -0.07 0.37 0.38 -0.55 8.43 8.57 2k4xA4 GLY 27 HA2 -0.01 -0.07 0.33 -0.51 4.01 3.75 2k4xA4 GLY 27 HA3 -0.02 0.20 0.85 -0.51 4.01 4.53 2k4xA4 VAL 28 H -0.03 0.57 -0.17 -0.55 8.24 8.07 2k4xA4 VAL 28 HA -0.09 0.09 0.96 -0.75 4.13 4.33 2k4xA4 VAL 28 HB -0.04 -0.01 0.05 -0.04 2.12 2.07 2k4xA4 VAL 28 HG13 -0.16 0.00 -0.11 -0.04 0.97 0.67 2k4xA4 VAL 28 HG23 -0.05 0.01 -0.16 -0.04 0.95 0.71 2k4xA4 PHE 29 H 0.12 0.14 0.04 -0.55 8.34 8.09 2k4xA4 PHE 29 HA 0.36 0.06 0.53 -0.75 4.62 4.82 2k4xA4 PHE 29 HB2 0.25 0.03 0.04 -0.04 3.15 3.43 2k4xA4 PHE 29 HB3 0.14 0.02 0.07 -0.04 3.06 3.25 2k4xA4 PHE 29 HD2 0.05 0.06 -0.21 -0.04 7.28 7.14 2k4xA4 PHE 29 HE2 0.02 0.00 -0.03 -0.04 7.38 7.34 2k4xA4 PHE 29 HZ 0.02 0.00 -0.01 -0.04 7.32 7.29 2k4xA4 LEU 30 H 0.46 0.20 0.19 -0.55 8.37 8.67 2k4xA4 LEU 30 HA 0.12 0.12 0.75 -0.75 4.35 4.59 2k4xA4 LEU 30 HB2 0.16 -0.25 -0.04 -0.04 1.64 1.47 2k4xA4 LEU 30 HB3 0.13 0.33 0.14 -0.04 1.64 2.20 2k4xA4 LEU 30 HG 0.27 -0.02 -0.27 -0.04 1.64 1.58 2k4xA4 LEU 30 HD13 0.19 0.02 -0.23 -0.04 0.93 0.88 2k4xA4 LEU 30 HD23 -0.11 0.00 -0.36 -0.04 0.89 0.38 2k4xA4 ALA 31 H 0.11 0.39 0.31 -0.55 8.40 8.66 2k4xA4 ALA 31 HA 0.32 0.01 0.36 -0.75 4.34 4.27 2k4xA4 ALA 31 HB3 0.19 -0.01 0.11 -0.04 1.41 1.66 2k4xA4 GLU 32 H 0.22 0.16 0.32 -0.55 8.60 8.75 2k4xA4 GLU 32 HA -0.04 0.05 0.69 -0.75 4.29 4.24 2k4xA4 GLU 32 HB2 0.33 0.05 0.14 -0.04 2.09 2.57 2k4xA4 GLU 32 HB3 0.18 -0.04 0.22 -0.04 1.99 2.31 2k4xA4 GLU 32 HG2 -0.12 -0.02 -0.36 -0.04 2.34 1.80 2k4xA4 GLU 32 HG3 -0.41 0.01 -0.07 -0.04 2.34 1.84 2k4xA4 HIS 33 H -0.01 0.64 0.43 -0.55 8.41 8.94 2k4xA4 HIS 33 HA -0.05 0.16 0.90 -0.75 4.63 4.89 2k4xA4 HIS 33 HB2 -0.08 0.14 0.18 -0.04 3.26 3.46 2k4xA4 HIS 33 HB3 -0.04 -0.13 0.14 -0.04 3.20 3.13 2k4xA4 HIS 33 HD2 -0.01 -0.03 0.00 -0.04 6.97 6.89 2k4xA4 HIS 33 HE1 0.02 -0.05 -0.11 -0.04 7.75 7.57 2k4xA4 ALA 34 H 0.02 0.17 0.15 -0.55 8.40 8.20 2k4xA4 ALA 34 HA -0.05 0.10 0.29 -0.75 4.34 3.93 2k4xA4 ALA 34 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2k4xA4 ASP 35 H 0.03 -0.02 -0.33 -0.55 8.40 7.54 2k4xA4 ASP 35 HA 0.03 0.17 0.63 -0.75 4.63 4.71 2k4xA4 ASP 35 HB2 0.03 0.01 0.01 -0.04 2.71 2.71 2k4xA4 ASP 35 HB3 0.09 0.02 0.05 -0.04 2.70 2.82 2k4xA4 ARG 36 H -0.04 0.18 -0.12 -0.55 8.46 7.93 2k4xA4 ARG 36 HA -0.06 -0.07 0.77 -0.75 4.34 4.23 2k4xA4 ARG 36 HB2 -0.27 0.32 0.00 -0.04 1.90 1.91 2k4xA4 ARG 36 HB3 -0.02 0.03 -0.38 -0.04 1.80 1.39 2k4xA4 ARG 36 HG2 -0.14 -0.18 -0.16 -0.04 1.67 1.15 2k4xA4 ARG 36 HG3 -0.23 0.11 -0.42 -0.04 1.67 1.09 2k4xA4 ARG 36 HD2 -0.24 -0.02 -0.15 -0.04 3.22 2.76 2k4xA4 ARG 36 HD3 -0.54 0.04 -0.20 -0.04 3.22 2.49 2k4xA4 TYR 37 H 0.05 0.67 0.32 -0.55 8.29 8.78 2k4xA4 TYR 37 HA 0.07 0.29 1.00 -0.75 4.56 5.17 2k4xA4 TYR 37 HB2 -0.08 -0.08 0.04 -0.04 3.06 2.90 2k4xA4 TYR 37 HB3 0.02 0.02 -0.09 -0.04 2.98 2.89 2k4xA4 TYR 37 HD2 0.03 0.08 -0.18 -0.04 7.15 7.04 2k4xA4 TYR 37 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.78 2k4xA4 SER 38 H 0.18 0.59 0.28 -0.55 8.46 8.96 2k4xA4 SER 38 HA -0.08 0.22 0.76 -0.75 4.49 4.64 2k4xA4 SER 38 HB2 -0.17 0.06 -0.23 -0.04 3.95 3.56 2k4xA4 SER 38 HB3 -0.02 -0.03 -0.04 -0.04 3.93 3.80 2k4xA4 CYS 39 H -0.00 0.23 -0.14 -0.55 8.50 8.03 2k4xA4 CYS 39 HA 0.01 0.21 0.91 -0.75 4.58 4.96 2k4xA4 CYS 39 HB2 0.14 0.11 -0.08 -0.04 2.97 3.11 2k4xA4 CYS 39 HB3 0.12 -0.16 0.18 -0.04 2.97 3.07 2k4xA4 GLY 40 H -0.02 0.25 -0.03 -0.55 8.43 8.08 2k4xA4 GLY 40 HA2 -0.01 0.05 0.61 -0.51 4.01 4.14 2k4xA4 GLY 40 HA3 -0.02 0.10 0.39 -0.51 4.01 3.97 2k4xA4 ARG 41 H -0.00 0.14 0.28 -0.55 8.46 8.32 2k4xA4 ARG 41 HA -0.02 0.13 0.47 -0.75 4.34 4.17 2k4xA4 ARG 41 HB2 -0.05 0.21 -0.18 -0.04 1.90 1.84 2k4xA4 ARG 41 HB3 -0.02 -0.12 -0.21 -0.04 1.80 1.41 2k4xA4 ARG 41 HG2 -0.03 0.04 -0.06 -0.04 1.67 1.57 2k4xA4 ARG 41 HG3 -0.02 -0.03 -0.17 -0.04 1.67 1.41 2k4xA4 ARG 41 HD2 -0.02 -0.03 0.13 -0.04 3.22 3.26 2k4xA4 ARG 41 HD3 -0.03 0.05 0.06 -0.04 3.22 3.26 2k4xA4 CYS 42 H 0.02 0.16 0.25 -0.55 8.50 8.38 2k4xA4 CYS 42 HA 0.01 0.22 0.57 -0.75 4.58 4.63 2k4xA4 CYS 42 HB2 0.01 0.05 0.19 -0.04 2.97 3.18 2k4xA4 CYS 42 HB3 -0.00 0.10 -0.11 -0.04 2.97 2.92 2k4xA4 GLY 43 H 0.02 0.16 0.38 -0.55 8.43 8.44 2k4xA4 GLY 43 HA2 -0.00 0.01 0.31 -0.51 4.01 3.82 2k4xA4 GLY 43 HA3 0.01 0.13 0.33 -0.51 4.01 3.98 2k4xA4 TYR 44 H 0.13 -0.04 -0.44 -0.55 8.29 7.40 2k4xA4 TYR 44 HA -0.02 0.10 0.35 -0.75 4.56 4.23 2k4xA4 TYR 44 HB2 -0.01 0.05 0.02 -0.04 3.06 3.07 2k4xA4 TYR 44 HB3 -0.01 -0.08 0.06 -0.04 2.98 2.90 2k4xA4 TYR 44 HD2 -0.01 -0.01 -0.11 -0.04 7.15 6.98 2k4xA4 TYR 44 HE2 -0.03 0.03 -0.10 -0.04 6.85 6.71 2k4xA4 THR 45 H -0.26 0.25 0.27 -0.55 8.28 7.99 2k4xA4 THR 45 HA -0.28 0.20 0.94 -0.75 4.39 4.51 2k4xA4 THR 45 HB -0.23 -0.01 0.17 -0.04 4.32 4.21 2k4xA4 THR 45 HG23 -0.33 0.02 -0.08 -0.04 1.22 0.79 2k4xA4 GLU 46 H -0.28 0.44 0.13 -0.55 8.60 8.34 2k4xA4 GLU 46 HA -0.25 0.16 0.93 -0.75 4.29 4.38 2k4xA4 GLU 46 HB2 -0.40 -0.00 -0.11 -0.04 2.09 1.54 2k4xA4 GLU 46 HB3 -0.10 -0.05 0.01 -0.04 1.99 1.80 2k4xA4 GLU 46 HG2 0.07 0.25 -0.15 -0.04 2.34 2.47 2k4xA4 GLU 46 HG3 0.01 -0.01 0.06 -0.04 2.34 2.35 2k4xA4 PHE 47 H 0.04 0.14 0.15 -0.55 8.34 8.12 2k4xA4 PHE 47 HA -0.01 0.10 0.72 -0.75 4.62 4.67 2k4xA4 PHE 47 HB2 -0.00 -0.04 0.10 -0.04 3.15 3.17 2k4xA4 PHE 47 HB3 -0.01 0.12 0.03 -0.04 3.06 3.16 2k4xA4 PHE 47 HD2 -0.02 0.05 0.03 -0.04 7.28 7.30 2k4xA4 PHE 47 HE2 -0.03 -0.00 -0.03 -0.04 7.38 7.28 2k4xA4 PHE 47 HZ -0.03 -0.00 -0.03 -0.04 7.32 7.22 2k4xA4 LYS 48 H 0.13 0.56 0.41 -0.55 8.42 8.97 2k4xA4 LYS 48 HA 0.14 -0.04 0.36 -0.75 4.32 4.02 2k4xA4 LYS 48 HB2 0.03 0.21 0.04 -0.04 1.87 2.11 2k4xA4 LYS 48 HB3 0.02 -0.03 -0.07 -0.04 1.79 1.66 2k4xA4 LYS 48 HG2 -0.22 -0.13 -0.28 -0.04 1.46 0.78 2k4xA4 LYS 48 HG3 -0.10 0.22 -0.29 -0.04 1.46 1.24 2k4xA4 LYS 48 HD2 -0.05 -0.00 -0.11 -0.04 1.69 1.49 2k4xA4 LYS 48 HD3 -0.05 -0.07 -0.08 -0.04 1.68 1.44 2k4xA4 LYS 48 HE2 -0.86 -0.02 -0.14 -0.04 2.99 1.93 2k4xA4 LYS 48 HE3 -0.23 0.04 -0.13 -0.04 2.99 2.64 2k4xA4 LYS 49 H 0.15 0.15 0.23 -0.55 8.42 8.40 2k4xA4 LYS 49 HA 0.07 0.05 0.54 -0.75 4.32 4.23 2k4xA4 LYS 49 HB2 0.08 -0.01 0.24 -0.04 1.87 2.14 2k4xA4 LYS 49 HB3 0.05 -0.05 0.12 -0.04 1.79 1.87 2k4xA4 LYS 49 HG2 0.10 0.18 0.14 -0.04 1.46 1.84 2k4xA4 LYS 49 HG3 0.07 -0.02 0.07 -0.04 1.46 1.54 2k4xA4 LYS 49 HD2 0.07 -0.01 0.03 -0.04 1.69 1.74 2k4xA4 LYS 49 HD3 0.05 -0.04 0.03 -0.04 1.68 1.68 2k4xA4 LYS 49 HE2 0.09 -0.01 -0.21 -0.04 2.99 2.81 2k4xA4 LYS 49 HE3 0.14 0.14 -0.06 -0.04 2.99 3.17 2k4xA4 ALA 50 H 0.03 0.38 0.25 -0.55 8.40 8.52 2k4xA4 ALA 50 HA 0.02 0.15 0.75 -0.75 4.34 4.50 2k4xA4 ALA 50 HB3 0.01 0.02 0.05 -0.04 1.41 1.46 2k4xA4 LYS 51 H 0.02 0.06 -0.33 -0.55 8.42 7.62 2k4xA4 LYS 51 HA 0.00 0.09 0.39 -0.75 4.32 4.04 2k4xA4 LYS 51 HB2 0.01 -0.02 0.04 -0.04 1.87 1.87 2k4xA4 LYS 51 HB3 0.01 -0.04 -0.06 -0.04 1.79 1.67 2k4xA4 LYS 51 HG2 0.01 -0.01 -0.12 -0.04 1.46 1.30 2k4xA4 LYS 51 HG3 0.01 0.08 -0.21 -0.04 1.46 1.30 2k4xA4 LYS 51 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 2k4xA4 LYS 51 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 2k4xA4 LYS 51 HE2 -0.00 0.05 0.05 -0.04 2.99 3.05 2k4xA4 LYS 51 HE3 -0.00 -0.03 0.04 -0.04 2.99 2.96 2k4xA4 LYS 52 H 0.01 0.00 -0.36 -0.55 8.42 7.52 2k4xA4 LYS 52 HA 0.01 -0.04 0.29 -0.75 4.32 3.82 2k4xA4 LYS 52 HB2 0.01 0.02 -0.16 -0.04 1.87 1.70 2k4xA4 LYS 52 HB3 0.00 0.17 0.05 -0.04 1.79 1.98 2k4xA4 LYS 52 HG2 0.00 -0.01 -0.09 -0.04 1.46 1.33 2k4xA4 LYS 52 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.36 2k4xA4 LYS 52 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 2k4xA4 LYS 52 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 2k4xA4 LYS 52 HE2 0.00 0.09 0.01 -0.04 2.99 3.05 2k4xA4 LYS 52 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2k4xA4 SER 53 H 0.01 0.11 0.01 -0.55 8.46 8.04 2k4xA4 SER 53 HA 0.00 0.20 0.62 -0.75 4.49 4.56 2k4xA4 SER 53 HB2 0.01 0.04 -0.14 -0.04 3.95 3.81 2k4xA4 SER 53 HB3 0.01 -0.08 0.10 -0.04 3.93 3.91 2k4xA4 LYS 54 H 0.00 0.15 0.09 -0.55 8.42 8.12 2k4xA4 LYS 54 HA 0.00 0.02 0.52 -0.75 4.32 4.12 2k4xA4 LYS 54 HB2 0.00 0.01 0.17 -0.04 1.87 2.01 2k4xA4 LYS 54 HB3 0.00 0.02 0.01 -0.04 1.79 1.79 2k4xA4 LYS 54 HG2 0.00 0.02 0.03 -0.04 1.46 1.48 2k4xA4 LYS 54 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 2k4xA4 LYS 54 HD2 0.00 -0.13 0.00 -0.04 1.69 1.52 2k4xA4 LYS 54 HD3 0.00 0.02 0.07 -0.04 1.68 1.74 2k4xA4 LYS 54 HE2 0.00 0.01 0.01 -0.04 2.99 2.96 2k4xA4 LYS 54 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2k4xA4 SER 55 H 0.01 0.12 0.14 -0.55 8.46 8.17 2k4xA4 SER 55 HA 0.01 0.04 0.19 -0.75 4.49 3.98 2k4xA4 SER 55 HB2 0.01 0.28 0.32 -0.04 3.95 4.51 2k4xA4 SER 55 HB3 0.01 -0.01 0.09 -0.04 3.93 3.97