============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 4 0.900 5.143 7.088 -6.572 -99.200 -91.000 TYR 6 0.840 0.625 6.098 -2.351 -99.200 -91.000 TYR 9 0.840 -0.984 6.098 10.816 -99.200 -91.000 HIS 16 0.900 -5.577 -2.722 16.264 -99.200 -91.000 HIS 19 0.900 0.462 2.319 12.531 -99.200 -91.000 PHE 20 1.000 -2.105 -1.331 5.480 -99.200 -91.000 PHE 23 1.000 7.334 -0.435 1.085 -99.200 -91.000 PHE 35 1.000 -2.282 -2.055 -6.777 -99.200 -91.000 TRP 39 1.040 -3.471 -7.319 3.895 -99.200 -91.000 TRP6 39 1.020 -3.394 -6.049 5.879 -99.200 -91.000 PHE 57 1.000 4.683 10.016 -2.429 -99.200 -91.000 HIS 59 0.900 10.226 7.687 1.752 -99.200 -91.000 TYR 76 0.840 -1.362 -5.492 -3.286 -99.200 -91.000 PHE 77 1.000 6.185 -6.395 0.853 -99.200 -91.000 TYR 79 0.840 8.015 -3.478 6.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hfqA12 MET 1 H 0.02 0.00 0.07 -0.55 8.47 8.00 2hfqA12 MET 1 HA 0.04 -0.06 0.21 -0.75 4.52 3.96 2hfqA12 MET 1 HB2 0.01 0.01 0.03 -0.04 2.15 2.16 2hfqA12 MET 1 HB3 0.00 -0.03 0.07 -0.04 2.03 2.03 2hfqA12 MET 1 HG2 0.01 -0.05 -0.27 -0.04 2.63 2.27 2hfqA12 MET 1 HG3 0.03 -0.00 -0.08 -0.04 2.56 2.46 2hfqA12 MET 1 HE3 -0.01 0.03 -0.09 -0.04 2.10 1.99 2hfqA12 GLN 2 H 0.08 0.26 0.12 -0.55 8.47 8.38 2hfqA12 GLN 2 HA 0.06 0.15 0.95 -0.75 4.36 4.77 2hfqA12 GLN 2 HB2 0.12 0.02 -0.11 -0.04 2.15 2.14 2hfqA12 GLN 2 HB3 0.07 0.03 -0.17 -0.04 2.02 1.91 2hfqA12 GLN 2 HG2 0.17 0.05 0.14 -0.04 2.40 2.72 2hfqA12 GLN 2 HG3 0.18 0.00 -0.06 -0.04 2.39 2.48 2hfqA12 GLN 2 HE21 0.10 -0.00 -0.00 -0.04 6.97 7.03 2hfqA12 GLN 2 HE22 0.06 0.01 -0.00 -0.04 7.69 7.71 2hfqA12 ILE 3 H 0.07 0.33 0.16 -0.55 8.25 8.26 2hfqA12 ILE 3 HA 0.22 0.27 0.47 -0.75 4.18 4.38 2hfqA12 ILE 3 HB 0.25 -0.04 -0.17 -0.04 1.89 1.89 2hfqA12 ILE 3 HG12 -0.04 0.12 0.03 -0.04 1.49 1.56 2hfqA12 ILE 3 HG13 0.03 -0.13 0.10 -0.04 1.21 1.17 2hfqA12 ILE 3 HG23 0.01 -0.01 -0.28 -0.04 0.93 0.61 2hfqA12 ILE 3 HD13 -0.43 -0.00 -0.14 -0.04 0.88 0.27 2hfqA12 HIS 4 H 0.41 0.89 0.34 -0.55 8.41 9.50 2hfqA12 HIS 4 HA 0.17 0.13 0.92 -0.75 4.63 5.10 2hfqA12 HIS 4 HB2 0.31 0.06 0.22 -0.04 3.26 3.80 2hfqA12 HIS 4 HB3 0.11 -0.02 -0.03 -0.04 3.20 3.21 2hfqA12 HIS 4 HD2 0.14 0.08 -0.29 -0.04 6.97 6.86 2hfqA12 HIS 4 HE1 -0.09 -0.01 -0.07 -0.04 7.75 7.54 2hfqA12 VAL 5 H -0.24 0.79 0.37 -0.55 8.24 8.61 2hfqA12 VAL 5 HA 0.01 0.12 0.55 -0.75 4.13 4.06 2hfqA12 VAL 5 HB -0.64 -0.17 0.27 -0.04 2.12 1.55 2hfqA12 VAL 5 HG13 -0.21 -0.01 -0.17 -0.04 0.97 0.54 2hfqA12 VAL 5 HG23 0.01 0.04 -0.05 -0.04 0.95 0.91 2hfqA12 TYR 6 H 0.10 0.57 0.32 -0.55 8.29 8.73 2hfqA12 TYR 6 HA -0.00 0.22 1.00 -0.75 4.56 5.02 2hfqA12 TYR 6 HB2 0.04 -0.01 0.21 -0.04 3.06 3.26 2hfqA12 TYR 6 HB3 0.03 -0.01 -0.17 -0.04 2.98 2.80 2hfqA12 TYR 6 HD2 0.16 0.16 -0.23 -0.04 7.15 7.20 2hfqA12 TYR 6 HE2 0.20 0.00 -0.04 -0.04 6.85 6.97 2hfqA12 ASP 7 H 0.00 0.57 0.21 -0.55 8.40 8.64 2hfqA12 ASP 7 HA -0.00 0.04 0.63 -0.75 4.63 4.54 2hfqA12 ASP 7 HB2 -0.02 -0.04 0.05 -0.04 2.71 2.65 2hfqA12 ASP 7 HB3 0.03 0.03 0.18 -0.04 2.70 2.90 2hfqA12 THR 8 H -0.15 0.52 0.38 -0.55 8.28 8.48 2hfqA12 THR 8 HA -0.02 0.26 0.74 -0.75 4.39 4.61 2hfqA12 THR 8 HB -0.92 -0.05 0.23 -0.04 4.32 3.54 2hfqA12 THR 8 HG23 -0.18 -0.02 -0.24 -0.04 1.22 0.75 2hfqA12 TYR 9 H 0.13 0.79 0.35 -0.55 8.29 9.01 2hfqA12 TYR 9 HA -0.02 0.16 0.92 -0.75 4.56 4.87 2hfqA12 TYR 9 HB2 -0.04 0.11 0.22 -0.04 3.06 3.30 2hfqA12 TYR 9 HB3 -0.04 -0.05 0.00 -0.04 2.98 2.85 2hfqA12 TYR 9 HD2 -0.08 -0.00 -0.28 -0.04 7.15 6.75 2hfqA12 TYR 9 HE2 -0.20 -0.03 -0.11 -0.04 6.85 6.48 2hfqA12 VAL 10 H -0.02 0.87 0.17 -0.55 8.24 8.72 2hfqA12 VAL 10 HA 0.06 0.15 0.94 -0.75 4.13 4.53 2hfqA12 VAL 10 HB 0.14 0.00 0.18 -0.04 2.12 2.40 2hfqA12 VAL 10 HG13 0.08 -0.01 -0.23 -0.04 0.97 0.78 2hfqA12 VAL 10 HG23 0.06 0.00 -0.19 -0.04 0.95 0.78 2hfqA12 LYS 11 H 0.06 0.22 0.06 -0.55 8.42 8.21 2hfqA12 LYS 11 HA 0.06 0.14 0.79 -0.75 4.32 4.57 2hfqA12 LYS 11 HB2 0.04 -0.02 0.17 -0.04 1.87 2.03 2hfqA12 LYS 11 HB3 0.05 0.06 -0.01 -0.04 1.79 1.84 2hfqA12 LYS 11 HG2 0.07 -0.00 -0.12 -0.04 1.46 1.36 2hfqA12 LYS 11 HG3 0.07 0.01 -0.08 -0.04 1.46 1.42 2hfqA12 LYS 11 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.67 2hfqA12 LYS 11 HD3 0.03 0.02 -0.05 -0.04 1.68 1.64 2hfqA12 LYS 11 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 2hfqA12 LYS 11 HE3 0.05 -0.01 -0.07 -0.04 2.99 2.93 2hfqA12 ALA 12 H 0.09 0.65 0.33 -0.55 8.40 8.93 2hfqA12 ALA 12 HA 0.05 0.11 0.40 -0.75 4.34 4.15 2hfqA12 ALA 12 HB3 0.08 -0.00 0.12 -0.04 1.41 1.57 2hfqA12 LYS 13 H 0.03 0.20 0.17 -0.55 8.42 8.26 2hfqA12 LYS 13 HA 0.02 0.13 0.34 -0.75 4.32 4.06 2hfqA12 LYS 13 HB2 0.01 0.03 0.12 -0.04 1.87 1.99 2hfqA12 LYS 13 HB3 0.01 0.01 0.07 -0.04 1.79 1.83 2hfqA12 LYS 13 HG2 0.00 0.02 -0.00 -0.04 1.46 1.44 2hfqA12 LYS 13 HG3 0.01 0.02 -0.06 -0.04 1.46 1.39 2hfqA12 LYS 13 HD2 0.01 0.01 0.10 -0.04 1.69 1.77 2hfqA12 LYS 13 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 2hfqA12 LYS 13 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2hfqA12 LYS 13 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 2hfqA12 ASP 14 H 0.03 0.01 -0.28 -0.55 8.40 7.62 2hfqA12 ASP 14 HA 0.02 0.12 0.36 -0.75 4.63 4.37 2hfqA12 ASP 14 HB2 0.06 -0.08 -0.03 -0.04 2.71 2.62 2hfqA12 ASP 14 HB3 0.02 0.07 0.00 -0.04 2.70 2.75 2hfqA12 GLY 15 H 0.05 0.36 -0.72 -0.55 8.43 7.58 2hfqA12 GLY 15 HA2 0.05 0.05 0.22 -0.51 4.01 3.81 2hfqA12 GLY 15 HA3 0.05 0.12 0.68 -0.51 4.01 4.36 2hfqA12 HIS 16 H 0.14 0.03 -0.13 -0.55 8.41 7.91 2hfqA12 HIS 16 HA 0.04 0.22 0.81 -0.75 4.63 4.95 2hfqA12 HIS 16 HB2 0.02 0.07 -0.21 -0.04 3.26 3.11 2hfqA12 HIS 16 HB3 0.03 -0.11 -0.04 -0.04 3.20 3.04 2hfqA12 HIS 16 HD2 0.05 -0.11 -0.25 -0.04 6.97 6.62 2hfqA12 HIS 16 HE1 0.03 0.09 -0.07 -0.04 7.75 7.76 2hfqA12 VAL 17 H -0.37 0.21 0.07 -0.55 8.24 7.60 2hfqA12 VAL 17 HA 0.02 0.14 0.67 -0.75 4.13 4.20 2hfqA12 VAL 17 HB -0.04 -0.00 0.15 -0.04 2.12 2.19 2hfqA12 VAL 17 HG13 -0.03 -0.00 -0.21 -0.04 0.97 0.68 2hfqA12 VAL 17 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.83 2hfqA12 MET 18 H 0.09 0.75 0.35 -0.55 8.47 9.11 2hfqA12 MET 18 HA 0.17 0.11 0.89 -0.75 4.52 4.93 2hfqA12 MET 18 HB2 0.22 0.02 0.30 -0.04 2.15 2.65 2hfqA12 MET 18 HB3 0.46 -0.05 0.06 -0.04 2.03 2.45 2hfqA12 MET 18 HG2 0.21 0.03 -0.03 -0.04 2.63 2.81 2hfqA12 MET 18 HG3 0.17 -0.04 -0.00 -0.04 2.56 2.65 2hfqA12 MET 18 HE3 0.25 -0.02 -0.15 -0.04 2.10 2.14 2hfqA12 HIS 19 H -0.11 0.74 0.36 -0.55 8.41 8.86 2hfqA12 HIS 19 HA -0.47 0.63 1.31 -0.75 4.63 5.35 2hfqA12 HIS 19 HB2 -1.01 -0.03 -0.05 -0.04 3.26 2.13 2hfqA12 HIS 19 HB3 -1.44 -0.07 -0.09 -0.04 3.20 1.55 2hfqA12 HIS 19 HD2 -0.27 0.21 -0.05 -0.04 6.97 6.82 2hfqA12 HIS 19 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.64 2hfqA12 PHE 20 H -0.64 0.55 0.35 -0.55 8.34 8.04 2hfqA12 PHE 20 HA -0.14 -0.02 0.97 -0.75 4.62 4.68 2hfqA12 PHE 20 HB2 -0.28 0.16 -0.07 -0.04 3.15 2.92 2hfqA12 PHE 20 HB3 -0.24 -0.09 -0.13 -0.04 3.06 2.57 2hfqA12 PHE 20 HD2 -0.10 -0.02 -0.41 -0.04 7.28 6.70 2hfqA12 PHE 20 HE2 0.14 -0.00 -0.12 -0.04 7.38 7.36 2hfqA12 PHE 20 HZ 0.24 0.01 -0.09 -0.04 7.32 7.44 2hfqA12 ASP 21 H 0.06 0.56 0.34 -0.55 8.40 8.81 2hfqA12 ASP 21 HA -0.15 0.26 0.87 -0.75 4.63 4.85 2hfqA12 ASP 21 HB2 -0.33 -0.06 0.22 -0.04 2.71 2.50 2hfqA12 ASP 21 HB3 -0.64 -0.00 -0.03 -0.04 2.70 1.98 2hfqA12 VAL 22 H -0.07 0.65 0.36 -0.55 8.24 8.62 2hfqA12 VAL 22 HA 0.02 0.18 0.93 -0.75 4.13 4.51 2hfqA12 VAL 22 HB 0.18 -0.03 0.26 -0.04 2.12 2.49 2hfqA12 VAL 22 HG13 0.19 0.01 -0.16 -0.04 0.97 0.98 2hfqA12 VAL 22 HG23 0.17 0.03 -0.03 -0.04 0.95 1.08 2hfqA12 PHE 23 H 0.07 0.73 0.33 -0.55 8.34 8.92 2hfqA12 PHE 23 HA 0.17 0.17 0.69 -0.75 4.62 4.89 2hfqA12 PHE 23 HB2 0.27 -0.03 0.19 -0.04 3.15 3.55 2hfqA12 PHE 23 HB3 0.12 -0.03 -0.07 -0.04 3.06 3.04 2hfqA12 PHE 23 HD2 0.37 0.00 -0.13 -0.04 7.28 7.48 2hfqA12 PHE 23 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.30 2hfqA12 PHE 23 HZ -0.23 0.02 -0.05 -0.04 7.32 7.02 2hfqA12 THR 24 H 0.39 0.50 0.23 -0.55 8.28 8.84 2hfqA12 THR 24 HA 0.22 0.17 1.07 -0.75 4.39 5.09 2hfqA12 THR 24 HB 0.31 0.09 0.08 -0.04 4.32 4.76 2hfqA12 THR 24 HG23 0.35 -0.01 -0.12 -0.04 1.22 1.39 2hfqA12 ASP 25 H 0.13 0.25 0.11 -0.55 8.40 8.34 2hfqA12 ASP 25 HA 0.14 0.49 0.75 -0.75 4.63 5.25 2hfqA12 ASP 25 HB2 0.07 -0.04 -0.11 -0.04 2.71 2.59 2hfqA12 ASP 25 HB3 0.07 0.06 0.02 -0.04 2.70 2.80 2hfqA12 VAL 26 H 0.15 0.09 0.03 -0.55 8.24 7.96 2hfqA12 VAL 26 HA 0.08 0.06 0.50 -0.75 4.13 4.03 2hfqA12 VAL 26 HB 0.36 -0.03 0.12 -0.04 2.12 2.52 2hfqA12 VAL 26 HG13 0.11 -0.01 -0.18 -0.04 0.97 0.85 2hfqA12 VAL 26 HG23 0.22 0.03 0.07 -0.04 0.95 1.24 2hfqA12 ARG 27 H 0.01 0.19 0.17 -0.55 8.46 8.27 2hfqA12 ARG 27 HA -0.25 0.11 0.56 -0.75 4.34 4.01 2hfqA12 ARG 27 HB2 -0.08 0.09 0.12 -0.04 1.90 1.99 2hfqA12 ARG 27 HB3 -0.03 -0.02 0.24 -0.04 1.80 1.95 2hfqA12 ARG 27 HG2 -0.07 -0.05 -0.11 -0.04 1.67 1.40 2hfqA12 ARG 27 HG3 -0.25 0.01 -0.02 -0.04 1.67 1.38 2hfqA12 ARG 27 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 2hfqA12 ARG 27 HD3 0.05 0.03 0.01 -0.04 3.22 3.27 2hfqA12 ASP 28 H -0.01 0.52 0.17 -0.55 8.40 8.53 2hfqA12 ASP 28 HA -0.02 0.10 0.45 -0.75 4.63 4.41 2hfqA12 ASP 28 HB2 -0.01 0.23 -0.16 -0.04 2.71 2.73 2hfqA12 ASP 28 HB3 -0.03 -0.05 -0.04 -0.04 2.70 2.54 2hfqA12 ASP 29 H -0.02 0.22 0.16 -0.55 8.40 8.21 2hfqA12 ASP 29 HA -0.00 0.19 0.43 -0.75 4.63 4.49 2hfqA12 ASP 29 HB2 0.02 0.07 0.10 -0.04 2.71 2.85 2hfqA12 ASP 29 HB3 0.03 0.05 0.09 -0.04 2.70 2.83 2hfqA12 LYS 30 H -0.07 0.05 -0.04 -0.55 8.42 7.80 2hfqA12 LYS 30 HA -0.10 0.21 0.68 -0.75 4.32 4.35 2hfqA12 LYS 30 HB2 -0.08 0.07 0.07 -0.04 1.87 1.89 2hfqA12 LYS 30 HB3 -0.06 0.03 0.06 -0.04 1.79 1.78 2hfqA12 LYS 30 HG2 -0.07 -0.12 0.07 -0.04 1.46 1.29 2hfqA12 LYS 30 HG3 -0.11 0.06 -0.20 -0.04 1.46 1.18 2hfqA12 LYS 30 HD2 -0.06 0.04 -0.02 -0.04 1.69 1.62 2hfqA12 LYS 30 HD3 -0.04 0.01 0.01 -0.04 1.68 1.62 2hfqA12 LYS 30 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.88 2hfqA12 LYS 30 HE3 -0.04 0.05 -0.01 -0.04 2.99 2.96 2hfqA12 LYS 31 H -0.14 -0.00 -0.20 -0.55 8.42 7.53 2hfqA12 LYS 31 HA -0.42 0.11 0.41 -0.75 4.32 3.66 2hfqA12 LYS 31 HB2 -0.12 0.05 0.02 -0.04 1.87 1.77 2hfqA12 LYS 31 HB3 -0.49 0.09 -0.04 -0.04 1.79 1.31 2hfqA12 LYS 31 HG2 -0.13 -0.10 -0.00 -0.04 1.46 1.18 2hfqA12 LYS 31 HG3 -0.07 0.06 -0.04 -0.04 1.46 1.37 2hfqA12 LYS 31 HD2 -0.31 -0.02 0.01 -0.04 1.69 1.32 2hfqA12 LYS 31 HD3 -0.11 0.03 -0.02 -0.04 1.68 1.54 2hfqA12 LYS 31 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 2hfqA12 LYS 31 HE3 -0.37 0.00 -0.02 -0.04 2.99 2.57 2hfqA12 ALA 32 H -0.17 0.28 -0.32 -0.55 8.40 7.64 2hfqA12 ALA 32 HA 0.17 0.06 0.33 -0.75 4.34 4.15 2hfqA12 ALA 32 HB3 -0.42 0.06 0.05 -0.04 1.41 1.06 2hfqA12 ILE 33 H -0.21 0.18 -0.44 -0.55 8.25 7.23 2hfqA12 ILE 33 HA -0.10 0.04 0.37 -0.75 4.18 3.74 2hfqA12 ILE 33 HB -0.11 0.14 0.17 -0.04 1.89 2.04 2hfqA12 ILE 33 HG12 -0.09 -0.02 -0.10 -0.04 1.49 1.24 2hfqA12 ILE 33 HG13 -0.16 0.20 0.13 -0.04 1.21 1.35 2hfqA12 ILE 33 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.72 2hfqA12 ILE 33 HD13 -0.06 -0.04 -0.00 -0.04 0.88 0.74 2hfqA12 GLU 34 H -0.21 0.50 -0.15 -0.55 8.60 8.19 2hfqA12 GLU 34 HA -0.09 0.02 0.37 -0.75 4.29 3.84 2hfqA12 GLU 34 HB2 -0.36 0.09 0.12 -0.04 2.09 1.90 2hfqA12 GLU 34 HB3 -0.15 -0.01 0.04 -0.04 1.99 1.82 2hfqA12 GLU 34 HG2 -0.17 0.32 0.09 -0.04 2.34 2.54 2hfqA12 GLU 34 HG3 -0.14 -0.03 -0.01 -0.04 2.34 2.12 2hfqA12 PHE 35 H -0.32 0.59 -0.23 -0.55 8.34 7.82 2hfqA12 PHE 35 HA -0.47 0.05 0.37 -0.75 4.62 3.82 2hfqA12 PHE 35 HB2 -0.20 0.13 0.10 -0.04 3.15 3.14 2hfqA12 PHE 35 HB3 -0.82 -0.08 -0.11 -0.04 3.06 2.02 2hfqA12 PHE 35 HD2 -0.14 -0.06 -0.10 -0.04 7.28 6.95 2hfqA12 PHE 35 HE2 0.08 -0.02 -0.03 -0.04 7.38 7.37 2hfqA12 PHE 35 HZ 0.08 -0.03 0.00 -0.04 7.32 7.33 2hfqA12 ALA 36 H 0.02 0.50 -0.27 -0.55 8.40 8.11 2hfqA12 ALA 36 HA 0.20 0.01 0.40 -0.75 4.34 4.19 2hfqA12 ALA 36 HB3 0.21 0.04 0.06 -0.04 1.41 1.68 2hfqA12 LYS 37 H 0.03 0.49 -0.20 -0.55 8.42 8.19 2hfqA12 LYS 37 HA 0.09 -0.01 0.43 -0.75 4.32 4.07 2hfqA12 LYS 37 HB2 -0.01 0.15 0.18 -0.04 1.87 2.15 2hfqA12 LYS 37 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 2hfqA12 LYS 37 HG2 0.03 -0.06 0.05 -0.04 1.46 1.44 2hfqA12 LYS 37 HG3 0.02 0.18 0.06 -0.04 1.46 1.68 2hfqA12 LYS 37 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 2hfqA12 LYS 37 HD3 -0.03 -0.03 -0.10 -0.04 1.68 1.48 2hfqA12 LYS 37 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.92 2hfqA12 LYS 37 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2hfqA12 GLN 38 H 0.02 0.59 -0.25 -0.55 8.47 8.28 2hfqA12 GLN 38 HA 0.06 0.01 0.43 -0.75 4.36 4.10 2hfqA12 GLN 38 HB2 -0.01 0.25 0.14 -0.04 2.15 2.49 2hfqA12 GLN 38 HB3 0.15 -0.03 0.03 -0.04 2.02 2.13 2hfqA12 GLN 38 HG2 0.06 -0.06 0.02 -0.04 2.40 2.38 2hfqA12 GLN 38 HG3 0.01 0.34 0.04 -0.04 2.39 2.74 2hfqA12 GLN 38 HE21 0.32 0.02 -0.06 -0.04 6.97 7.21 2hfqA12 GLN 38 HE22 -0.01 -0.06 -0.22 -0.04 7.69 7.37 2hfqA12 TRP 39 H 0.24 0.36 -0.41 -0.55 7.97 7.62 2hfqA12 TRP 39 HA 0.02 0.08 0.54 -0.75 4.62 4.51 2hfqA12 TRP 39 HB2 0.03 0.01 0.06 -0.04 3.23 3.30 2hfqA12 TRP 39 HB3 -0.09 0.16 0.10 -0.04 3.23 3.36 2hfqA12 TRP 39 HD1 -0.04 0.02 0.03 -0.04 7.22 7.19 2hfqA12 TRP 39 HE1 -0.13 0.01 -0.01 -0.04 10.20 10.03 2hfqA12 TRP 39 HE3 -0.46 0.08 -0.12 -0.04 7.59 7.05 2hfqA12 TRP 39 HZ2 -0.19 -0.00 -0.05 -0.04 7.44 7.16 2hfqA12 TRP 39 HZ3 -0.47 0.01 -0.14 -0.04 7.13 6.48 2hfqA12 TRP 39 HH2 -0.22 -0.09 -0.12 -0.04 7.19 6.72 2hfqA12 LEU 40 H 0.14 0.40 -0.14 -0.55 8.37 8.22 2hfqA12 LEU 40 HA -0.33 0.03 0.41 -0.75 4.35 3.72 2hfqA12 LEU 40 HB2 0.03 0.11 0.12 -0.04 1.64 1.85 2hfqA12 LEU 40 HB3 -0.03 -0.05 -0.22 -0.04 1.64 1.30 2hfqA12 LEU 40 HG 0.25 0.23 0.00 -0.04 1.64 2.08 2hfqA12 LEU 40 HD13 0.13 -0.01 -0.11 -0.04 0.93 0.90 2hfqA12 LEU 40 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.80 2hfqA12 SER 41 H -0.01 0.77 -0.14 -0.55 8.46 8.54 2hfqA12 SER 41 HA -0.05 -0.04 0.42 -0.75 4.49 4.07 2hfqA12 SER 41 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.96 2hfqA12 SER 41 HB3 0.01 0.10 0.12 -0.04 3.93 4.12 2hfqA12 SER 42 H -0.05 0.37 -0.28 -0.55 8.46 7.95 2hfqA12 SER 42 HA -0.04 0.07 0.41 -0.75 4.49 4.18 2hfqA12 SER 42 HB2 -0.02 -0.04 0.03 -0.04 3.95 3.88 2hfqA12 SER 42 HB3 0.03 -0.00 0.12 -0.04 3.93 4.03 2hfqA12 ILE 43 H -0.31 0.40 -0.17 -0.55 8.25 7.62 2hfqA12 ILE 43 HA -0.20 0.10 0.59 -0.75 4.18 3.91 2hfqA12 ILE 43 HB -0.35 -0.02 0.09 -0.04 1.89 1.57 2hfqA12 ILE 43 HG12 -0.57 0.24 0.26 -0.04 1.49 1.37 2hfqA12 ILE 43 HG13 -0.33 -0.24 -0.05 -0.04 1.21 0.54 2hfqA12 ILE 43 HG23 -0.73 0.02 0.03 -0.04 0.93 0.21 2hfqA12 ILE 43 HD13 -0.90 -0.03 -0.05 -0.04 0.88 -0.14 2hfqA12 GLY 44 H -0.16 0.25 -0.43 -0.55 8.43 7.55 2hfqA12 GLY 44 HA2 -0.08 0.10 0.29 -0.51 4.01 3.82 2hfqA12 GLY 44 HA3 -0.09 0.16 0.66 -0.51 4.01 4.24 2hfqA12 GLU 45 H -0.17 0.22 -0.03 -0.55 8.60 8.08 2hfqA12 GLU 45 HA -0.07 0.17 0.48 -0.75 4.29 4.12 2hfqA12 GLU 45 HB2 -0.15 -0.03 0.04 -0.04 2.09 1.91 2hfqA12 GLU 45 HB3 -0.06 -0.09 0.13 -0.04 1.99 1.93 2hfqA12 GLU 45 HG2 -0.18 0.05 -0.16 -0.04 2.34 2.01 2hfqA12 GLU 45 HG3 -0.14 -0.03 -0.04 -0.04 2.34 2.08 2hfqA12 GLU 46 H -0.07 0.14 -0.68 -0.55 8.60 7.45 2hfqA12 GLU 46 HA -0.02 -0.05 0.35 -0.75 4.29 3.82 2hfqA12 GLU 46 HB2 -0.03 -0.04 -0.21 -0.04 2.09 1.77 2hfqA12 GLU 46 HB3 -0.03 0.10 -0.05 -0.04 1.99 1.96 2hfqA12 GLU 46 HG2 -0.01 0.02 -0.05 -0.04 2.34 2.26 2hfqA12 GLU 46 HG3 -0.01 0.05 -0.19 -0.04 2.34 2.14 2hfqA12 GLY 47 H -0.00 0.13 0.14 -0.55 8.43 8.15 2hfqA12 GLY 47 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.80 2hfqA12 GLY 47 HA3 -0.01 0.25 0.78 -0.51 4.01 4.53 2hfqA12 ALA 48 H 0.01 0.16 0.03 -0.55 8.40 8.04 2hfqA12 ALA 48 HA 0.01 0.11 0.58 -0.75 4.34 4.29 2hfqA12 ALA 48 HB3 0.03 0.02 0.00 -0.04 1.41 1.42 2hfqA12 THR 49 H 0.02 0.17 0.13 -0.55 8.28 8.04 2hfqA12 THR 49 HA 0.01 0.09 0.50 -0.75 4.39 4.24 2hfqA12 THR 49 HB 0.01 -0.01 0.19 -0.04 4.32 4.47 2hfqA12 THR 49 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.09 2hfqA12 VAL 50 H 0.01 0.28 0.15 -0.55 8.24 8.14 2hfqA12 VAL 50 HA 0.02 0.16 0.94 -0.75 4.13 4.50 2hfqA12 VAL 50 HB 0.02 0.00 0.16 -0.04 2.12 2.26 2hfqA12 VAL 50 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 2hfqA12 VAL 50 HG23 0.06 0.03 -0.19 -0.04 0.95 0.80 2hfqA12 THR 51 H 0.01 0.21 0.04 -0.55 8.28 7.99 2hfqA12 THR 51 HA -0.01 0.30 0.90 -0.75 4.39 4.83 2hfqA12 THR 51 HB -0.00 -0.09 0.21 -0.04 4.32 4.40 2hfqA12 THR 51 HG23 -0.00 0.04 -0.13 -0.04 1.22 1.08 2hfqA12 SER 52 H -0.00 0.21 0.16 -0.55 8.46 8.28 2hfqA12 SER 52 HA 0.02 0.23 0.49 -0.75 4.49 4.47 2hfqA12 SER 52 HB2 0.02 0.00 0.05 -0.04 3.95 3.98 2hfqA12 SER 52 HB3 0.04 0.09 0.14 -0.04 3.93 4.16 2hfqA12 GLU 53 H 0.01 -0.06 -0.44 -0.55 8.60 7.56 2hfqA12 GLU 53 HA 0.02 0.15 0.47 -0.75 4.29 4.17 2hfqA12 GLU 53 HB2 0.01 -0.05 -0.01 -0.04 2.09 2.00 2hfqA12 GLU 53 HB3 0.01 0.08 0.03 -0.04 1.99 2.07 2hfqA12 GLU 53 HG2 0.01 -0.13 0.00 -0.04 2.34 2.18 2hfqA12 GLU 53 HG3 0.01 0.04 0.00 -0.04 2.34 2.35 2hfqA12 GLU 54 H 0.02 0.15 -0.32 -0.55 8.60 7.90 2hfqA12 GLU 54 HA 0.04 0.25 0.82 -0.75 4.29 4.65 2hfqA12 GLU 54 HB2 0.02 -0.04 0.19 -0.04 2.09 2.22 2hfqA12 GLU 54 HB3 0.03 0.00 -0.06 -0.04 1.99 1.91 2hfqA12 GLU 54 HG2 0.03 0.11 0.19 -0.04 2.34 2.63 2hfqA12 GLU 54 HG3 0.04 0.15 0.16 -0.04 2.34 2.65 2hfqA12 CYS 55 H 0.02 0.36 0.02 -0.55 8.50 8.36 2hfqA12 CYS 55 HA 0.05 0.13 0.68 -0.75 4.58 4.69 2hfqA12 CYS 55 HB2 -0.03 -0.01 -0.09 -0.04 2.97 2.79 2hfqA12 CYS 55 HB3 -0.03 -0.02 -0.07 -0.04 2.97 2.80 2hfqA12 ARG 56 H 0.10 0.53 0.03 -0.55 8.46 8.57 2hfqA12 ARG 56 HA 0.16 0.17 0.84 -0.75 4.34 4.76 2hfqA12 ARG 56 HB2 0.06 0.01 0.04 -0.04 1.90 1.97 2hfqA12 ARG 56 HB3 0.04 0.07 -0.04 -0.04 1.80 1.84 2hfqA12 ARG 56 HG2 0.05 0.37 0.21 -0.04 1.67 2.26 2hfqA12 ARG 56 HG3 0.02 -0.15 -0.05 -0.04 1.67 1.45 2hfqA12 ARG 56 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.10 2hfqA12 ARG 56 HD3 -0.06 0.04 0.01 -0.04 3.22 3.17 2hfqA12 PHE 57 H 0.25 0.15 0.17 -0.55 8.34 8.35 2hfqA12 PHE 57 HA -0.25 0.10 0.64 -0.75 4.62 4.36 2hfqA12 PHE 57 HB2 -0.03 -0.02 0.03 -0.04 3.15 3.09 2hfqA12 PHE 57 HB3 -0.02 0.01 0.11 -0.04 3.06 3.12 2hfqA12 PHE 57 HD2 -0.48 0.02 -0.20 -0.04 7.28 6.57 2hfqA12 PHE 57 HE2 -0.23 -0.03 -0.14 -0.04 7.38 6.94 2hfqA12 PHE 57 HZ -0.33 -0.05 -0.25 -0.04 7.32 6.65 2hfqA12 CYS 58 H -0.78 0.68 0.40 -0.55 8.50 8.24 2hfqA12 CYS 58 HA -0.23 0.19 0.95 -0.75 4.58 4.73 2hfqA12 CYS 58 HB2 -0.52 -0.02 0.24 -0.04 2.97 2.63 2hfqA12 CYS 58 HB3 -0.16 -0.02 0.04 -0.04 2.97 2.79 2hfqA12 HIS 59 H -1.01 0.25 0.33 -0.55 8.41 7.44 2hfqA12 HIS 59 HA -0.46 0.14 0.55 -0.75 4.63 4.10 2hfqA12 HIS 59 HB2 -0.12 -0.01 0.13 -0.04 3.26 3.21 2hfqA12 HIS 59 HB3 -0.18 0.17 -0.14 -0.04 3.20 3.01 2hfqA12 HIS 59 HD2 -0.08 -0.01 -0.50 -0.04 6.97 6.34 2hfqA12 HIS 59 HE1 -0.05 0.01 -0.07 -0.04 7.75 7.60 2hfqA12 SER 60 H 0.09 0.24 0.18 -0.55 8.46 8.42 2hfqA12 SER 60 HA -0.02 0.40 1.13 -0.75 4.49 5.24 2hfqA12 SER 60 HB2 -0.02 -0.02 0.08 -0.04 3.95 3.94 2hfqA12 SER 60 HB3 -0.04 0.03 -0.10 -0.04 3.93 3.78 2hfqA12 GLU 61 H 0.06 0.40 0.24 -0.55 8.60 8.75 2hfqA12 GLU 61 HA 0.03 0.20 0.89 -0.75 4.29 4.66 2hfqA12 GLU 61 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 2hfqA12 GLU 61 HB3 0.15 0.03 -0.21 -0.04 1.99 1.92 2hfqA12 GLU 61 HG2 0.09 -0.03 -0.09 -0.04 2.34 2.27 2hfqA12 GLU 61 HG3 -0.03 0.07 -0.33 -0.04 2.34 2.01 2hfqA12 LYS 62 H -0.02 0.14 0.13 -0.55 8.42 8.12 2hfqA12 LYS 62 HA -0.02 0.09 0.63 -0.75 4.32 4.26 2hfqA12 LYS 62 HB2 -0.02 0.03 0.11 -0.04 1.87 1.94 2hfqA12 LYS 62 HB3 -0.04 -0.02 0.14 -0.04 1.79 1.84 2hfqA12 LYS 62 HG2 -0.05 0.00 -0.41 -0.04 1.46 0.96 2hfqA12 LYS 62 HG3 -0.03 0.04 -0.01 -0.04 1.46 1.42 2hfqA12 LYS 62 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 2hfqA12 LYS 62 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 2hfqA12 LYS 62 HE2 -0.04 -0.05 -0.09 -0.04 2.99 2.77 2hfqA12 LYS 62 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.91 2hfqA12 ALA 63 H -0.05 0.20 0.21 -0.55 8.40 8.21 2hfqA12 ALA 63 HA -0.20 0.14 0.57 -0.75 4.34 4.10 2hfqA12 ALA 63 HB3 -0.12 -0.00 -0.03 -0.04 1.41 1.22 2hfqA12 PRO 64 HA -0.10 0.11 0.48 -0.51 4.44 4.42 2hfqA12 PRO 64 HB2 -0.17 -0.19 0.07 -0.04 2.28 1.95 2hfqA12 PRO 64 HB3 -0.11 0.09 0.13 -0.04 2.02 2.09 2hfqA12 PRO 64 HG2 -0.20 0.05 0.09 -0.04 2.03 1.93 2hfqA12 PRO 64 HG3 -0.13 0.13 0.10 -0.04 2.03 2.08 2hfqA12 PRO 64 HD2 -0.32 0.02 0.20 -0.04 3.68 3.54 2hfqA12 PRO 64 HD3 -0.21 0.38 0.28 -0.04 3.65 4.06 2hfqA12 ASP 65 H -0.08 0.22 0.18 -0.55 8.40 8.18 2hfqA12 ASP 65 HA -0.07 0.13 0.26 -0.75 4.63 4.19 2hfqA12 ASP 65 HB2 -0.05 0.00 0.06 -0.04 2.71 2.68 2hfqA12 ASP 65 HB3 -0.05 0.05 0.09 -0.04 2.70 2.76 2hfqA12 GLU 66 H -0.10 0.03 -0.45 -0.55 8.60 7.54 2hfqA12 GLU 66 HA -0.09 0.15 0.50 -0.75 4.29 4.09 2hfqA12 GLU 66 HB2 -0.08 0.04 0.06 -0.04 2.09 2.07 2hfqA12 GLU 66 HB3 -0.14 -0.05 0.05 -0.04 1.99 1.81 2hfqA12 GLU 66 HG2 -0.16 -0.00 -0.22 -0.04 2.34 1.92 2hfqA12 GLU 66 HG3 -0.07 0.03 0.01 -0.04 2.34 2.27 2hfqA12 VAL 67 H -0.25 0.21 -0.13 -0.55 8.24 7.53 2hfqA12 VAL 67 HA -0.53 0.08 0.37 -0.75 4.13 3.29 2hfqA12 VAL 67 HB -0.56 -0.01 0.02 -0.04 2.12 1.53 2hfqA12 VAL 67 HG13 -0.71 0.00 -0.00 -0.04 0.97 0.22 2hfqA12 VAL 67 HG23 -0.31 0.07 -0.13 -0.04 0.95 0.54 2hfqA12 ILE 68 H -0.15 0.32 -0.53 -0.55 8.25 7.33 2hfqA12 ILE 68 HA -0.07 0.03 0.33 -0.75 4.18 3.71 2hfqA12 ILE 68 HB -0.07 0.24 0.09 -0.04 1.89 2.11 2hfqA12 ILE 68 HG12 -0.10 0.24 -0.34 -0.04 1.49 1.25 2hfqA12 ILE 68 HG13 -0.06 -0.00 -0.11 -0.04 1.21 1.00 2hfqA12 ILE 68 HG23 -0.03 -0.00 -0.13 -0.04 0.93 0.73 2hfqA12 ILE 68 HD13 -0.06 -0.01 -0.14 -0.04 0.88 0.64 2hfqA12 GLU 69 H -0.09 0.40 -0.26 -0.55 8.60 8.10 2hfqA12 GLU 69 HA -0.04 0.07 0.39 -0.75 4.29 3.96 2hfqA12 GLU 69 HB2 -0.05 0.03 0.13 -0.04 2.09 2.16 2hfqA12 GLU 69 HB3 -0.06 0.11 0.12 -0.04 1.99 2.13 2hfqA12 GLU 69 HG2 -0.03 -0.00 -0.09 -0.04 2.34 2.18 2hfqA12 GLU 69 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.32 2hfqA12 ALA 70 H -0.11 0.24 -0.28 -0.55 8.40 7.71 2hfqA12 ALA 70 HA -0.02 0.09 0.49 -0.75 4.34 4.15 2hfqA12 ALA 70 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2hfqA12 ILE 71 H -0.06 0.65 -0.15 -0.55 8.25 8.14 2hfqA12 ILE 71 HA -0.07 0.01 0.42 -0.75 4.18 3.78 2hfqA12 ILE 71 HB -0.02 0.12 -0.00 -0.04 1.89 1.94 2hfqA12 ILE 71 HG12 0.09 -0.10 -0.36 -0.04 1.49 1.08 2hfqA12 ILE 71 HG13 0.01 0.22 -0.08 -0.04 1.21 1.32 2hfqA12 ILE 71 HG23 0.01 -0.02 -0.33 -0.04 0.93 0.54 2hfqA12 ILE 71 HD13 0.08 -0.06 -0.25 -0.04 0.88 0.61 2hfqA12 LYS 72 H -0.04 0.49 -0.29 -0.55 8.42 8.04 2hfqA12 LYS 72 HA -0.01 -0.01 0.37 -0.75 4.32 3.91 2hfqA12 LYS 72 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.90 2hfqA12 LYS 72 HB3 -0.03 0.21 0.19 -0.04 1.79 2.12 2hfqA12 LYS 72 HG2 -0.01 0.05 -0.31 -0.04 1.46 1.14 2hfqA12 LYS 72 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 2hfqA12 LYS 72 HD2 -0.02 0.05 0.02 -0.04 1.69 1.70 2hfqA12 LYS 72 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 2hfqA12 LYS 72 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 2hfqA12 LYS 72 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2hfqA12 GLN 73 H -0.04 0.24 -0.54 -0.55 8.47 7.58 2hfqA12 GLN 73 HA -0.01 0.09 0.51 -0.75 4.36 4.20 2hfqA12 GLN 73 HB2 -0.04 0.08 0.19 -0.04 2.15 2.34 2hfqA12 GLN 73 HB3 -0.02 -0.04 0.03 -0.04 2.02 1.95 2hfqA12 GLN 73 HG2 -0.01 -0.04 -0.00 -0.04 2.40 2.31 2hfqA12 GLN 73 HG3 -0.02 0.08 0.02 -0.04 2.39 2.42 2hfqA12 GLN 73 HE21 -0.02 0.48 -0.09 -0.04 6.97 7.30 2hfqA12 GLN 73 HE22 -0.01 -0.10 -0.08 -0.04 7.69 7.46 2hfqA12 ASN 74 H -0.10 0.42 0.13 -0.55 8.53 8.44 2hfqA12 ASN 74 HA -0.04 0.15 0.60 -0.75 4.76 4.71 2hfqA12 ASN 74 HB2 -0.47 0.18 0.23 -0.04 2.88 2.79 2hfqA12 ASN 74 HB3 -0.70 -0.06 0.08 -0.04 2.79 2.06 2hfqA12 ASN 74 HD21 -0.13 0.35 0.21 -0.04 7.03 7.42 2hfqA12 ASN 74 HD22 -0.08 -0.06 0.05 -0.04 7.74 7.60 2hfqA12 GLY 75 H -0.10 0.42 0.10 -0.55 8.43 8.31 2hfqA12 GLY 75 HA2 -0.04 0.06 0.36 -0.51 4.01 3.87 2hfqA12 GLY 75 HA3 -0.10 0.15 0.85 -0.51 4.01 4.40 2hfqA12 TYR 76 H -0.34 0.20 -0.06 -0.55 8.29 7.54 2hfqA12 TYR 76 HA -0.12 0.14 0.70 -0.75 4.56 4.54 2hfqA12 TYR 76 HB2 -0.13 -0.02 -0.04 -0.04 3.06 2.83 2hfqA12 TYR 76 HB3 -1.08 0.07 -0.26 -0.04 2.98 1.66 2hfqA12 TYR 76 HD2 -0.41 0.00 -0.39 -0.04 7.15 6.31 2hfqA12 TYR 76 HE2 0.01 0.03 -0.07 -0.04 6.85 6.77 2hfqA12 PHE 77 H 0.29 0.56 0.24 -0.55 8.34 8.87 2hfqA12 PHE 77 HA -0.14 0.16 0.70 -0.75 4.62 4.58 2hfqA12 PHE 77 HB2 0.02 0.04 -0.10 -0.04 3.15 3.07 2hfqA12 PHE 77 HB3 0.28 -0.05 0.11 -0.04 3.06 3.36 2hfqA12 PHE 77 HD2 0.35 0.01 -0.06 -0.04 7.28 7.54 2hfqA12 PHE 77 HE2 0.29 0.00 -0.06 -0.04 7.38 7.57 2hfqA12 PHE 77 HZ 0.08 0.01 -0.05 -0.04 7.32 7.33 2hfqA12 ILE 78 H -0.65 0.22 0.04 -0.55 8.25 7.31 2hfqA12 ILE 78 HA -0.25 0.21 0.87 -0.75 4.18 4.25 2hfqA12 ILE 78 HB -0.84 0.01 0.14 -0.04 1.89 1.15 2hfqA12 ILE 78 HG12 0.05 -0.04 -0.18 -0.04 1.49 1.29 2hfqA12 ILE 78 HG13 -0.46 0.04 -0.06 -0.04 1.21 0.69 2hfqA12 ILE 78 HG23 -1.48 -0.01 -0.24 -0.04 0.93 -0.84 2hfqA12 ILE 78 HD13 0.04 0.02 -0.19 -0.04 0.88 0.71 2hfqA12 TYR 79 H -0.18 0.76 0.25 -0.55 8.29 8.58 2hfqA12 TYR 79 HA -0.24 0.10 0.77 -0.75 4.56 4.44 2hfqA12 TYR 79 HB2 0.39 0.01 0.09 -0.04 3.06 3.51 2hfqA12 TYR 79 HB3 -0.12 -0.10 0.26 -0.04 2.98 2.98 2hfqA12 TYR 79 HD2 0.35 -0.06 -0.10 -0.04 7.15 7.29 2hfqA12 TYR 79 HE2 0.12 0.01 -0.05 -0.04 6.85 6.90 2hfqA12 LYS 80 H -0.50 0.23 0.11 -0.55 8.42 7.71 2hfqA12 LYS 80 HA -0.27 0.03 0.33 -0.75 4.32 3.66 2hfqA12 LYS 80 HB2 -0.26 0.04 0.19 -0.04 1.87 1.79 2hfqA12 LYS 80 HB3 -0.18 -0.08 -0.00 -0.04 1.79 1.48 2hfqA12 LYS 80 HG2 -0.65 -0.01 -0.08 -0.04 1.46 0.68 2hfqA12 LYS 80 HG3 -0.47 0.12 0.08 -0.04 1.46 1.14 2hfqA12 LYS 80 HD2 -0.15 0.00 0.04 -0.04 1.69 1.54 2hfqA12 LYS 80 HD3 -0.04 -0.04 -0.00 -0.04 1.68 1.56 2hfqA12 LYS 80 HE2 -0.02 0.01 0.01 -0.04 2.99 2.96 2hfqA12 LYS 80 HE3 -0.20 0.00 -0.00 -0.04 2.99 2.75 2hfqA12 MET 81 H -0.02 0.22 0.44 -0.55 8.47 8.56 2hfqA12 MET 81 HA 0.02 0.05 0.55 -0.75 4.52 4.39 2hfqA12 MET 81 HB2 0.09 -0.10 0.15 -0.04 2.15 2.25 2hfqA12 MET 81 HB3 -0.13 0.35 0.32 -0.04 2.03 2.53 2hfqA12 MET 81 HG2 -0.04 0.03 -0.20 -0.04 2.63 2.38 2hfqA12 MET 81 HG3 0.10 -0.05 0.01 -0.04 2.56 2.59 2hfqA12 MET 81 HE3 0.11 -0.03 -0.10 -0.04 2.10 2.05 2hfqA12 GLU 82 H -0.27 0.53 0.20 -0.55 8.60 8.51 2hfqA12 GLU 82 HA -0.11 -0.04 0.48 -0.75 4.29 3.87 2hfqA12 GLU 82 HB2 -0.15 0.15 -0.08 -0.04 2.09 1.97 2hfqA12 GLU 82 HB3 -0.95 0.03 0.08 -0.04 1.99 1.11 2hfqA12 GLU 82 HG2 -0.08 0.06 -0.18 -0.04 2.34 2.11 2hfqA12 GLU 82 HG3 -0.02 -0.07 0.06 -0.04 2.34 2.27 2hfqA12 GLY 83 H 0.03 -0.02 0.03 -0.55 8.43 7.93 2hfqA12 GLY 83 HA2 0.19 0.22 0.42 -0.51 4.01 4.33 2hfqA12 GLY 83 HA3 0.20 0.04 0.36 -0.51 4.01 4.10 2hfqA12 CYS 84 H 0.13 0.10 0.05 -0.55 8.50 8.23 2hfqA12 CYS 84 HA 0.06 0.13 0.35 -0.75 4.58 4.37 2hfqA12 CYS 84 HB2 0.05 -0.04 0.04 -0.04 2.97 2.98 2hfqA12 CYS 84 HB3 0.05 0.08 0.04 -0.04 2.97 3.10 2hfqA12 ASN 85 H 0.07 -0.15 -0.28 -0.55 8.53 7.62 2hfqA12 ASN 85 HA 0.02 0.30 0.70 -0.75 4.76 5.03 2hfqA12 ASN 85 HB2 0.03 -0.03 0.03 -0.04 2.88 2.87 2hfqA12 ASN 85 HB3 0.03 0.05 0.04 -0.04 2.79 2.87 2hfqA12 ASN 85 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 2hfqA12 ASN 85 HD22 0.01 0.01 -0.03 -0.04 7.74 7.68