============================================================================= 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 4.461 5.959 -6.690 -99.200 -91.000 TYR 6 0.840 0.887 5.695 -2.639 -99.200 -91.000 TYR 9 0.840 -2.397 7.553 10.058 -99.200 -91.000 HIS 16 0.900 -3.303 -0.008 16.956 -99.200 -91.000 HIS 19 0.900 -0.839 3.824 12.686 -99.200 -91.000 PHE 20 1.000 -2.212 -0.986 5.486 -99.200 -91.000 PHE 23 1.000 7.035 -0.747 1.462 -99.200 -91.000 PHE 35 1.000 -2.723 -2.673 -6.658 -99.200 -91.000 TRP 39 1.040 -3.987 -7.106 3.199 -99.200 -91.000 TRP6 39 1.020 -4.013 -5.780 5.150 -99.200 -91.000 PHE 57 1.000 4.267 9.560 -3.225 -99.200 -91.000 HIS 59 0.900 10.097 7.998 1.091 -99.200 -91.000 TYR 76 0.840 -1.217 -5.419 -3.601 -99.200 -91.000 PHE 77 1.000 6.017 -6.909 1.023 -99.200 -91.000 TYR 79 0.840 7.107 -3.651 7.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hfqA19 MET 1 H 0.01 0.00 0.04 -0.55 8.47 7.97 2hfqA19 MET 1 HA 0.03 -0.07 0.20 -0.75 4.52 3.93 2hfqA19 MET 1 HB2 0.00 -0.01 0.02 -0.04 2.15 2.13 2hfqA19 MET 1 HB3 -0.00 -0.05 0.05 -0.04 2.03 1.99 2hfqA19 MET 1 HG2 -0.00 -0.03 -0.10 -0.04 2.63 2.47 2hfqA19 MET 1 HG3 0.01 -0.01 -0.35 -0.04 2.56 2.17 2hfqA19 MET 1 HE3 0.03 0.01 -0.11 -0.04 2.10 1.99 2hfqA19 GLN 2 H 0.06 0.14 0.07 -0.55 8.47 8.20 2hfqA19 GLN 2 HA 0.05 0.24 0.86 -0.75 4.36 4.75 2hfqA19 GLN 2 HB2 0.11 -0.02 -0.05 -0.04 2.15 2.15 2hfqA19 GLN 2 HB3 0.10 0.02 -0.23 -0.04 2.02 1.86 2hfqA19 GLN 2 HG2 0.04 -0.00 -0.33 -0.04 2.40 2.06 2hfqA19 GLN 2 HG3 0.05 -0.06 -0.24 -0.04 2.39 2.09 2hfqA19 GLN 2 HE21 0.03 -0.02 -0.17 -0.04 6.97 6.77 2hfqA19 GLN 2 HE22 0.04 -0.00 -0.05 -0.04 7.69 7.63 2hfqA19 ILE 3 H 0.08 0.71 0.29 -0.55 8.25 8.79 2hfqA19 ILE 3 HA 0.19 0.27 0.90 -0.75 4.18 4.79 2hfqA19 ILE 3 HB 0.22 -0.01 -0.12 -0.04 1.89 1.93 2hfqA19 ILE 3 HG12 -0.01 0.13 -0.03 -0.04 1.49 1.53 2hfqA19 ILE 3 HG13 0.10 -0.08 -0.16 -0.04 1.21 1.03 2hfqA19 ILE 3 HG23 0.03 -0.01 -0.26 -0.04 0.93 0.65 2hfqA19 ILE 3 HD13 -0.29 -0.01 -0.14 -0.04 0.88 0.39 2hfqA19 HIS 4 H 0.38 0.80 0.31 -0.55 8.41 9.35 2hfqA19 HIS 4 HA 0.17 0.13 0.89 -0.75 4.63 5.08 2hfqA19 HIS 4 HB2 0.40 0.16 0.21 -0.04 3.26 3.99 2hfqA19 HIS 4 HB3 0.23 -0.06 -0.06 -0.04 3.20 3.27 2hfqA19 HIS 4 HD2 0.18 -0.05 -0.33 -0.04 6.97 6.73 2hfqA19 HIS 4 HE1 -0.05 -0.05 -0.03 -0.04 7.75 7.58 2hfqA19 VAL 5 H -0.19 0.72 0.37 -0.55 8.24 8.59 2hfqA19 VAL 5 HA 0.13 0.15 0.74 -0.75 4.13 4.40 2hfqA19 VAL 5 HB -0.53 -0.11 0.26 -0.04 2.12 1.70 2hfqA19 VAL 5 HG13 -0.06 -0.01 -0.14 -0.04 0.97 0.72 2hfqA19 VAL 5 HG23 0.13 0.03 -0.10 -0.04 0.95 0.97 2hfqA19 TYR 6 H 0.13 0.56 0.13 -0.55 8.29 8.56 2hfqA19 TYR 6 HA 0.03 0.30 1.09 -0.75 4.56 5.22 2hfqA19 TYR 6 HB2 0.06 0.02 0.20 -0.04 3.06 3.31 2hfqA19 TYR 6 HB3 0.05 -0.01 -0.14 -0.04 2.98 2.84 2hfqA19 TYR 6 HD2 0.20 0.17 -0.22 -0.04 7.15 7.25 2hfqA19 TYR 6 HE2 0.25 0.04 -0.11 -0.04 6.85 6.98 2hfqA19 ASP 7 H -0.01 0.44 0.21 -0.55 8.40 8.49 2hfqA19 ASP 7 HA -0.07 0.09 0.67 -0.75 4.63 4.57 2hfqA19 ASP 7 HB2 -0.01 -0.03 0.08 -0.04 2.71 2.70 2hfqA19 ASP 7 HB3 0.05 0.02 0.21 -0.04 2.70 2.94 2hfqA19 THR 8 H -0.32 0.68 0.44 -0.55 8.28 8.54 2hfqA19 THR 8 HA -0.06 0.17 0.87 -0.75 4.39 4.61 2hfqA19 THR 8 HB -1.24 -0.01 0.15 -0.04 4.32 3.17 2hfqA19 THR 8 HG23 -0.11 -0.02 -0.26 -0.04 1.22 0.79 2hfqA19 TYR 9 H 0.15 0.79 0.26 -0.55 8.29 8.94 2hfqA19 TYR 9 HA -0.25 0.15 0.77 -0.75 4.56 4.48 2hfqA19 TYR 9 HB2 -0.07 0.10 0.32 -0.04 3.06 3.37 2hfqA19 TYR 9 HB3 -0.10 -0.08 0.02 -0.04 2.98 2.78 2hfqA19 TYR 9 HD2 -0.05 0.01 -0.09 -0.04 7.15 6.98 2hfqA19 TYR 9 HE2 0.09 -0.02 -0.06 -0.04 6.85 6.82 2hfqA19 VAL 10 H -0.16 0.73 0.17 -0.55 8.24 8.43 2hfqA19 VAL 10 HA 0.05 0.18 0.94 -0.75 4.13 4.55 2hfqA19 VAL 10 HB 0.32 0.04 0.15 -0.04 2.12 2.59 2hfqA19 VAL 10 HG13 0.15 -0.02 -0.24 -0.04 0.97 0.82 2hfqA19 VAL 10 HG23 0.25 0.01 -0.23 -0.04 0.95 0.93 2hfqA19 LYS 11 H 0.02 0.25 0.02 -0.55 8.42 8.15 2hfqA19 LYS 11 HA -0.05 0.03 0.61 -0.75 4.32 4.15 2hfqA19 LYS 11 HB2 0.00 -0.04 0.15 -0.04 1.87 1.95 2hfqA19 LYS 11 HB3 -0.01 0.08 -0.03 -0.04 1.79 1.79 2hfqA19 LYS 11 HG2 -0.00 -0.01 -0.09 -0.04 1.46 1.32 2hfqA19 LYS 11 HG3 0.02 0.05 -0.05 -0.04 1.46 1.45 2hfqA19 LYS 11 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2hfqA19 LYS 11 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2hfqA19 LYS 11 HE2 0.05 0.00 -0.04 -0.04 2.99 2.96 2hfqA19 LYS 11 HE3 0.03 0.03 -0.02 -0.04 2.99 2.98 2hfqA19 ALA 12 H -0.01 0.36 0.13 -0.55 8.40 8.33 2hfqA19 ALA 12 HA 0.01 0.12 0.68 -0.75 4.34 4.39 2hfqA19 ALA 12 HB3 0.02 0.02 -0.02 -0.04 1.41 1.39 2hfqA19 LYS 13 H -0.00 0.18 0.13 -0.55 8.42 8.18 2hfqA19 LYS 13 HA 0.00 0.12 0.21 -0.75 4.32 3.90 2hfqA19 LYS 13 HB2 -0.00 0.03 0.13 -0.04 1.87 1.99 2hfqA19 LYS 13 HB3 -0.00 -0.01 0.06 -0.04 1.79 1.80 2hfqA19 LYS 13 HG2 0.00 0.01 -0.04 -0.04 1.46 1.40 2hfqA19 LYS 13 HG3 -0.00 0.01 0.05 -0.04 1.46 1.48 2hfqA19 LYS 13 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 2hfqA19 LYS 13 HD3 -0.00 0.00 0.00 -0.04 1.68 1.64 2hfqA19 LYS 13 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.97 2hfqA19 LYS 13 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 2hfqA19 ASP 14 H 0.01 0.02 -0.15 -0.55 8.40 7.73 2hfqA19 ASP 14 HA 0.02 0.18 0.52 -0.75 4.63 4.59 2hfqA19 ASP 14 HB2 0.01 0.03 -0.22 -0.04 2.71 2.49 2hfqA19 ASP 14 HB3 0.01 0.01 0.03 -0.04 2.70 2.71 2hfqA19 GLY 15 H 0.02 0.09 -0.31 -0.55 8.43 7.69 2hfqA19 GLY 15 HA2 0.04 0.26 0.87 -0.51 4.01 4.68 2hfqA19 GLY 15 HA3 0.03 0.01 0.31 -0.51 4.01 3.86 2hfqA19 HIS 16 H 0.08 0.05 -0.30 -0.55 8.41 7.69 2hfqA19 HIS 16 HA 0.02 -0.01 0.30 -0.75 4.63 4.18 2hfqA19 HIS 16 HB2 0.02 -0.02 -0.17 -0.04 3.26 3.05 2hfqA19 HIS 16 HB3 0.02 0.30 0.06 -0.04 3.20 3.54 2hfqA19 HIS 16 HD2 0.05 -0.00 -0.27 -0.04 6.97 6.71 2hfqA19 HIS 16 HE1 0.06 -0.02 0.00 -0.04 7.75 7.75 2hfqA19 VAL 17 H -0.58 0.10 0.09 -0.55 8.24 7.31 2hfqA19 VAL 17 HA -0.19 0.05 0.75 -0.75 4.13 3.99 2hfqA19 VAL 17 HB -0.40 -0.02 0.13 -0.04 2.12 1.79 2hfqA19 VAL 17 HG13 -0.42 0.00 -0.30 -0.04 0.97 0.21 2hfqA19 VAL 17 HG23 -0.11 -0.01 0.01 -0.04 0.95 0.80 2hfqA19 MET 18 H -0.09 0.67 0.39 -0.55 8.47 8.90 2hfqA19 MET 18 HA 0.11 0.06 0.43 -0.75 4.52 4.38 2hfqA19 MET 18 HB2 0.29 -0.06 0.23 -0.04 2.15 2.56 2hfqA19 MET 18 HB3 0.33 -0.02 0.01 -0.04 2.03 2.31 2hfqA19 MET 18 HG2 0.16 0.06 0.02 -0.04 2.63 2.82 2hfqA19 MET 18 HG3 0.09 0.11 0.16 -0.04 2.56 2.88 2hfqA19 MET 18 HE3 0.26 -0.00 -0.04 -0.04 2.10 2.28 2hfqA19 HIS 19 H 0.13 0.22 0.27 -0.55 8.41 8.49 2hfqA19 HIS 19 HA -0.28 0.34 1.03 -0.75 4.63 4.96 2hfqA19 HIS 19 HB2 -0.08 -0.11 0.22 -0.04 3.26 3.25 2hfqA19 HIS 19 HB3 -0.20 0.00 0.03 -0.04 3.20 2.98 2hfqA19 HIS 19 HD2 -1.16 0.01 -0.09 -0.04 6.97 5.70 2hfqA19 HIS 19 HE1 -0.21 -0.04 -0.00 -0.04 7.75 7.46 2hfqA19 PHE 20 H -0.44 0.51 0.30 -0.55 8.34 8.15 2hfqA19 PHE 20 HA -0.11 0.01 0.91 -0.75 4.62 4.68 2hfqA19 PHE 20 HB2 -0.27 0.11 -0.30 -0.04 3.15 2.65 2hfqA19 PHE 20 HB3 -0.17 -0.03 -0.14 -0.04 3.06 2.67 2hfqA19 PHE 20 HD2 -0.14 -0.03 -0.40 -0.04 7.28 6.67 2hfqA19 PHE 20 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.27 2hfqA19 PHE 20 HZ 0.15 -0.02 -0.10 -0.04 7.32 7.31 2hfqA19 ASP 21 H 0.01 0.65 0.30 -0.55 8.40 8.82 2hfqA19 ASP 21 HA -0.15 0.23 0.77 -0.75 4.63 4.73 2hfqA19 ASP 21 HB2 -0.39 0.02 0.18 -0.04 2.71 2.48 2hfqA19 ASP 21 HB3 -0.54 -0.04 -0.09 -0.04 2.70 1.99 2hfqA19 VAL 22 H -0.04 0.80 0.31 -0.55 8.24 8.76 2hfqA19 VAL 22 HA -0.01 0.15 0.83 -0.75 4.13 4.35 2hfqA19 VAL 22 HB 0.20 -0.06 0.21 -0.04 2.12 2.43 2hfqA19 VAL 22 HG13 0.19 0.00 -0.18 -0.04 0.97 0.94 2hfqA19 VAL 22 HG23 0.18 0.04 -0.01 -0.04 0.95 1.12 2hfqA19 PHE 23 H -0.01 0.70 0.33 -0.55 8.34 8.81 2hfqA19 PHE 23 HA 0.20 0.36 0.82 -0.75 4.62 5.26 2hfqA19 PHE 23 HB2 0.24 -0.07 0.24 -0.04 3.15 3.52 2hfqA19 PHE 23 HB3 0.13 -0.03 -0.03 -0.04 3.06 3.10 2hfqA19 PHE 23 HD2 0.32 0.00 -0.09 -0.04 7.28 7.47 2hfqA19 PHE 23 HE2 0.12 -0.02 -0.05 -0.04 7.38 7.39 2hfqA19 PHE 23 HZ 0.03 -0.00 -0.03 -0.04 7.32 7.28 2hfqA19 THR 24 H 0.43 0.71 0.41 -0.55 8.28 9.27 2hfqA19 THR 24 HA 0.25 0.22 1.13 -0.75 4.39 5.24 2hfqA19 THR 24 HB 0.39 0.07 0.03 -0.04 4.32 4.76 2hfqA19 THR 24 HG23 0.32 -0.09 0.02 -0.04 1.22 1.43 2hfqA19 ASP 25 H 0.15 0.73 0.37 -0.55 8.40 9.11 2hfqA19 ASP 25 HA 0.08 0.12 0.74 -0.75 4.63 4.81 2hfqA19 ASP 25 HB2 0.07 -0.01 0.08 -0.04 2.71 2.80 2hfqA19 ASP 25 HB3 0.09 0.08 0.26 -0.04 2.70 3.09 2hfqA19 VAL 26 H 0.15 0.11 0.10 -0.55 8.24 8.05 2hfqA19 VAL 26 HA 0.01 0.06 0.32 -0.75 4.13 3.77 2hfqA19 VAL 26 HB 0.11 -0.01 0.04 -0.04 2.12 2.21 2hfqA19 VAL 26 HG13 -0.00 -0.06 0.04 -0.04 0.97 0.90 2hfqA19 VAL 26 HG23 0.25 0.05 0.09 -0.04 0.95 1.30 2hfqA19 ARG 27 H -0.05 0.15 0.14 -0.55 8.46 8.15 2hfqA19 ARG 27 HA -0.16 0.24 0.67 -0.75 4.34 4.33 2hfqA19 ARG 27 HB2 -0.00 -0.02 0.11 -0.04 1.90 1.95 2hfqA19 ARG 27 HB3 0.07 -0.01 0.19 -0.04 1.80 2.01 2hfqA19 ARG 27 HG2 -0.00 0.05 -0.04 -0.04 1.67 1.63 2hfqA19 ARG 27 HG3 -0.09 0.07 -0.00 -0.04 1.67 1.61 2hfqA19 ARG 27 HD2 0.09 -0.02 0.02 -0.04 3.22 3.27 2hfqA19 ARG 27 HD3 0.10 0.03 -0.00 -0.04 3.22 3.31 2hfqA19 ASP 28 H -0.02 0.11 -0.55 -0.55 8.40 7.38 2hfqA19 ASP 28 HA -0.03 0.22 0.87 -0.75 4.63 4.94 2hfqA19 ASP 28 HB2 -0.07 0.01 0.10 -0.04 2.71 2.71 2hfqA19 ASP 28 HB3 -0.07 -0.11 0.02 -0.04 2.70 2.49 2hfqA19 ASP 29 H -0.03 0.29 0.14 -0.55 8.40 8.25 2hfqA19 ASP 29 HA -0.16 0.15 0.39 -0.75 4.63 4.25 2hfqA19 ASP 29 HB2 -0.03 0.06 0.03 -0.04 2.71 2.73 2hfqA19 ASP 29 HB3 -0.01 0.10 0.11 -0.04 2.70 2.86 2hfqA19 LYS 30 H -0.08 0.11 -0.11 -0.55 8.42 7.79 2hfqA19 LYS 30 HA -0.09 0.12 0.38 -0.75 4.32 3.98 2hfqA19 LYS 30 HB2 -0.07 0.04 0.08 -0.04 1.87 1.89 2hfqA19 LYS 30 HB3 -0.09 -0.04 0.04 -0.04 1.79 1.66 2hfqA19 LYS 30 HG2 -0.12 0.01 -0.29 -0.04 1.46 1.02 2hfqA19 LYS 30 HG3 -0.08 0.03 0.02 -0.04 1.46 1.39 2hfqA19 LYS 30 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.60 2hfqA19 LYS 30 HD3 -0.07 -0.01 -0.04 -0.04 1.68 1.52 2hfqA19 LYS 30 HE2 -0.06 0.02 -0.02 -0.04 2.99 2.88 2hfqA19 LYS 30 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.90 2hfqA19 LYS 31 H -0.15 0.05 -0.55 -0.55 8.42 7.22 2hfqA19 LYS 31 HA -0.40 0.11 0.34 -0.75 4.32 3.61 2hfqA19 LYS 31 HB2 -0.18 -0.07 0.06 -0.04 1.87 1.64 2hfqA19 LYS 31 HB3 -0.16 0.09 0.03 -0.04 1.79 1.71 2hfqA19 LYS 31 HG2 -0.15 -0.00 0.01 -0.04 1.46 1.27 2hfqA19 LYS 31 HG3 -1.06 0.03 -0.04 -0.04 1.46 0.35 2hfqA19 LYS 31 HD2 -0.52 -0.02 0.02 -0.04 1.69 1.13 2hfqA19 LYS 31 HD3 -0.22 -0.02 -0.01 -0.04 1.68 1.38 2hfqA19 LYS 31 HE2 -0.08 0.02 0.00 -0.04 2.99 2.89 2hfqA19 LYS 31 HE3 -0.71 0.03 -0.00 -0.04 2.99 2.27 2hfqA19 ALA 32 H -0.22 0.50 -0.12 -0.55 8.40 8.01 2hfqA19 ALA 32 HA -0.00 0.05 0.40 -0.75 4.34 4.04 2hfqA19 ALA 32 HB3 -0.59 0.04 0.02 -0.04 1.41 0.84 2hfqA19 ILE 33 H -0.19 0.55 -0.17 -0.55 8.25 7.89 2hfqA19 ILE 33 HA -0.05 0.03 0.37 -0.75 4.18 3.77 2hfqA19 ILE 33 HB -0.09 0.07 0.10 -0.04 1.89 1.92 2hfqA19 ILE 33 HG12 -0.05 -0.03 -0.15 -0.04 1.49 1.22 2hfqA19 ILE 33 HG13 -0.11 0.14 -0.00 -0.04 1.21 1.20 2hfqA19 ILE 33 HG23 -0.03 -0.00 -0.10 -0.04 0.93 0.75 2hfqA19 ILE 33 HD13 -0.04 -0.01 -0.20 -0.04 0.88 0.59 2hfqA19 GLU 34 H -0.19 0.44 -0.32 -0.55 8.60 7.99 2hfqA19 GLU 34 HA -0.10 0.01 0.35 -0.75 4.29 3.80 2hfqA19 GLU 34 HB2 -0.21 0.13 0.14 -0.04 2.09 2.12 2hfqA19 GLU 34 HB3 -0.46 0.07 0.19 -0.04 1.99 1.74 2hfqA19 GLU 34 HG2 -0.21 0.00 -0.15 -0.04 2.34 1.95 2hfqA19 GLU 34 HG3 -0.12 -0.02 0.03 -0.04 2.34 2.19 2hfqA19 PHE 35 H -0.33 0.69 -0.14 -0.55 8.34 8.00 2hfqA19 PHE 35 HA -0.34 0.03 0.40 -0.75 4.62 3.97 2hfqA19 PHE 35 HB2 -0.34 0.11 0.12 -0.04 3.15 3.00 2hfqA19 PHE 35 HB3 -1.28 -0.06 -0.07 -0.04 3.06 1.61 2hfqA19 PHE 35 HD2 -0.28 -0.05 -0.06 -0.04 7.28 6.85 2hfqA19 PHE 35 HE2 0.01 -0.05 -0.02 -0.04 7.38 7.28 2hfqA19 PHE 35 HZ 0.04 -0.00 0.03 -0.04 7.32 7.34 2hfqA19 ALA 36 H 0.05 0.49 -0.29 -0.55 8.40 8.10 2hfqA19 ALA 36 HA 0.23 0.01 0.39 -0.75 4.34 4.22 2hfqA19 ALA 36 HB3 0.23 0.04 0.05 -0.04 1.41 1.69 2hfqA19 LYS 37 H 0.07 0.64 -0.10 -0.55 8.42 8.47 2hfqA19 LYS 37 HA 0.10 -0.02 0.48 -0.75 4.32 4.13 2hfqA19 LYS 37 HB2 0.01 0.07 0.14 -0.04 1.87 2.05 2hfqA19 LYS 37 HB3 0.02 0.03 0.09 -0.04 1.79 1.89 2hfqA19 LYS 37 HG2 0.05 -0.09 0.03 -0.04 1.46 1.40 2hfqA19 LYS 37 HG3 0.03 0.23 0.05 -0.04 1.46 1.73 2hfqA19 LYS 37 HD2 0.00 -0.02 0.01 -0.04 1.69 1.65 2hfqA19 LYS 37 HD3 0.00 0.03 0.01 -0.04 1.68 1.69 2hfqA19 LYS 37 HE2 -0.03 -0.03 -0.20 -0.04 2.99 2.68 2hfqA19 LYS 37 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 2hfqA19 GLN 38 H 0.07 0.67 -0.11 -0.55 8.47 8.55 2hfqA19 GLN 38 HA 0.06 0.03 0.53 -0.75 4.36 4.22 2hfqA19 GLN 38 HB2 0.12 0.12 0.17 -0.04 2.15 2.52 2hfqA19 GLN 38 HB3 0.13 -0.05 0.03 -0.04 2.02 2.10 2hfqA19 GLN 38 HG2 0.04 -0.05 0.04 -0.04 2.40 2.39 2hfqA19 GLN 38 HG3 0.01 0.22 0.06 -0.04 2.39 2.63 2hfqA19 GLN 38 HE21 0.13 -0.01 -0.01 -0.04 6.97 7.04 2hfqA19 GLN 38 HE22 0.09 -0.01 0.00 -0.04 7.69 7.73 2hfqA19 TRP 39 H 0.29 0.46 -0.31 -0.55 7.97 7.86 2hfqA19 TRP 39 HA 0.03 0.04 0.53 -0.75 4.62 4.47 2hfqA19 TRP 39 HB2 0.09 0.03 0.10 -0.04 3.23 3.40 2hfqA19 TRP 39 HB3 -0.01 0.19 0.18 -0.04 3.23 3.55 2hfqA19 TRP 39 HD1 -0.02 0.01 0.03 -0.04 7.22 7.19 2hfqA19 TRP 39 HE1 -0.12 0.01 -0.02 -0.04 10.20 10.03 2hfqA19 TRP 39 HE3 -0.19 0.11 -0.07 -0.04 7.59 7.39 2hfqA19 TRP 39 HZ2 -0.21 0.01 -0.06 -0.04 7.44 7.15 2hfqA19 TRP 39 HZ3 -0.47 -0.01 -0.09 -0.04 7.13 6.51 2hfqA19 TRP 39 HH2 -0.32 0.01 -0.08 -0.04 7.19 6.76 2hfqA19 LEU 40 H 0.20 0.61 -0.05 -0.55 8.37 8.59 2hfqA19 LEU 40 HA -0.36 -0.01 0.36 -0.75 4.35 3.58 2hfqA19 LEU 40 HB2 0.04 0.31 0.11 -0.04 1.64 2.06 2hfqA19 LEU 40 HB3 -0.03 -0.18 -0.30 -0.04 1.64 1.09 2hfqA19 LEU 40 HG 0.30 0.36 -0.02 -0.04 1.64 2.24 2hfqA19 LEU 40 HD13 0.13 -0.06 -0.14 -0.04 0.93 0.82 2hfqA19 LEU 40 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.81 2hfqA19 SER 41 H -0.01 0.78 -0.17 -0.55 8.46 8.51 2hfqA19 SER 41 HA -0.06 -0.22 0.55 -0.75 4.49 4.01 2hfqA19 SER 41 HB2 -0.00 0.15 0.19 -0.04 3.95 4.24 2hfqA19 SER 41 HB3 -0.02 -0.08 0.09 -0.04 3.93 3.88 2hfqA19 SER 42 H -0.10 0.35 -0.39 -0.55 8.46 7.78 2hfqA19 SER 42 HA -0.07 0.04 0.41 -0.75 4.49 4.12 2hfqA19 SER 42 HB2 -0.01 0.08 0.17 -0.04 3.95 4.15 2hfqA19 SER 42 HB3 -0.17 0.09 0.17 -0.04 3.93 3.98 2hfqA19 ILE 43 H -0.39 0.45 -0.10 -0.55 8.25 7.65 2hfqA19 ILE 43 HA -0.25 0.10 0.54 -0.75 4.18 3.83 2hfqA19 ILE 43 HB -0.39 -0.03 0.11 -0.04 1.89 1.55 2hfqA19 ILE 43 HG12 -0.68 0.12 0.17 -0.04 1.49 1.07 2hfqA19 ILE 43 HG13 -0.36 -0.08 -0.17 -0.04 1.21 0.56 2hfqA19 ILE 43 HG23 -0.92 0.03 0.00 -0.04 0.93 0.00 2hfqA19 ILE 43 HD13 -0.90 -0.03 -0.06 -0.04 0.88 -0.15 2hfqA19 GLY 44 H -0.17 0.22 -0.55 -0.55 8.43 7.38 2hfqA19 GLY 44 HA2 -0.08 0.08 0.24 -0.51 4.01 3.74 2hfqA19 GLY 44 HA3 -0.09 0.15 0.60 -0.51 4.01 4.15 2hfqA19 GLU 45 H -0.15 0.60 0.06 -0.55 8.60 8.57 2hfqA19 GLU 45 HA -0.06 0.17 0.76 -0.75 4.29 4.41 2hfqA19 GLU 45 HB2 -0.12 0.04 -0.04 -0.04 2.09 1.93 2hfqA19 GLU 45 HB3 -0.04 -0.11 -0.03 -0.04 1.99 1.77 2hfqA19 GLU 45 HG2 -0.14 0.08 -0.22 -0.04 2.34 2.02 2hfqA19 GLU 45 HG3 -0.09 -0.03 -0.07 -0.04 2.34 2.11 2hfqA19 GLU 46 H -0.07 0.19 -0.23 -0.55 8.60 7.94 2hfqA19 GLU 46 HA -0.03 0.01 0.30 -0.75 4.29 3.82 2hfqA19 GLU 46 HB2 -0.02 0.11 0.09 -0.04 2.09 2.23 2hfqA19 GLU 46 HB3 -0.02 0.01 0.05 -0.04 1.99 1.99 2hfqA19 GLU 46 HG2 -0.03 0.02 -0.03 -0.04 2.34 2.26 2hfqA19 GLU 46 HG3 -0.03 0.04 -0.35 -0.04 2.34 1.95 2hfqA19 GLY 47 H -0.01 0.35 0.16 -0.55 8.43 8.39 2hfqA19 GLY 47 HA2 0.02 0.03 0.62 -0.51 4.01 4.16 2hfqA19 GLY 47 HA3 0.00 -0.00 0.30 -0.51 4.01 3.81 2hfqA19 ALA 48 H 0.03 0.07 -0.06 -0.55 8.40 7.89 2hfqA19 ALA 48 HA 0.01 0.13 0.53 -0.75 4.34 4.26 2hfqA19 ALA 48 HB3 0.03 0.00 0.03 -0.04 1.41 1.43 2hfqA19 THR 49 H 0.01 0.14 0.11 -0.55 8.28 8.00 2hfqA19 THR 49 HA 0.01 0.08 0.49 -0.75 4.39 4.20 2hfqA19 THR 49 HB 0.01 -0.00 0.24 -0.04 4.32 4.52 2hfqA19 THR 49 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.12 2hfqA19 VAL 50 H 0.01 0.35 0.16 -0.55 8.24 8.21 2hfqA19 VAL 50 HA 0.02 0.14 0.85 -0.75 4.13 4.38 2hfqA19 VAL 50 HB 0.02 0.03 0.11 -0.04 2.12 2.24 2hfqA19 VAL 50 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 2hfqA19 VAL 50 HG23 0.07 0.03 -0.38 -0.04 0.95 0.63 2hfqA19 THR 51 H -0.00 0.11 0.04 -0.55 8.28 7.87 2hfqA19 THR 51 HA -0.01 0.30 0.82 -0.75 4.39 4.74 2hfqA19 THR 51 HB -0.01 -0.13 0.22 -0.04 4.32 4.36 2hfqA19 THR 51 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.09 2hfqA19 SER 52 H -0.01 0.19 0.14 -0.55 8.46 8.24 2hfqA19 SER 52 HA 0.01 0.13 0.36 -0.75 4.49 4.24 2hfqA19 SER 52 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 2hfqA19 SER 52 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.96 2hfqA19 GLU 53 H -0.01 -0.08 -0.42 -0.55 8.60 7.54 2hfqA19 GLU 53 HA -0.03 0.16 0.43 -0.75 4.29 4.11 2hfqA19 GLU 53 HB2 -0.02 -0.10 0.04 -0.04 2.09 1.97 2hfqA19 GLU 53 HB3 -0.05 0.07 -0.03 -0.04 1.99 1.94 2hfqA19 GLU 53 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.30 2hfqA19 GLU 53 HG3 -0.02 0.07 -0.02 -0.04 2.34 2.32 2hfqA19 GLU 54 H -0.02 -0.05 -0.12 -0.55 8.60 7.86 2hfqA19 GLU 54 HA -0.06 0.10 0.44 -0.75 4.29 4.01 2hfqA19 GLU 54 HB2 0.01 -0.16 0.20 -0.04 2.09 2.10 2hfqA19 GLU 54 HB3 0.03 0.28 0.21 -0.04 1.99 2.47 2hfqA19 GLU 54 HG2 0.02 0.41 0.18 -0.04 2.34 2.90 2hfqA19 GLU 54 HG3 0.00 -0.01 0.07 -0.04 2.34 2.35 2hfqA19 CYS 55 H 0.01 0.35 -0.17 -0.55 8.50 8.14 2hfqA19 CYS 55 HA 0.04 0.14 0.82 -0.75 4.58 4.83 2hfqA19 CYS 55 HB2 0.07 -0.02 -0.17 -0.04 2.97 2.81 2hfqA19 CYS 55 HB3 0.00 -0.04 -0.10 -0.04 2.97 2.79 2hfqA19 ARG 56 H 0.09 0.82 0.23 -0.55 8.46 9.05 2hfqA19 ARG 56 HA 0.10 0.17 0.88 -0.75 4.34 4.73 2hfqA19 ARG 56 HB2 0.06 -0.04 0.17 -0.04 1.90 2.05 2hfqA19 ARG 56 HB3 0.03 0.01 -0.04 -0.04 1.80 1.75 2hfqA19 ARG 56 HG2 -0.02 0.06 -0.09 -0.04 1.67 1.58 2hfqA19 ARG 56 HG3 -0.02 0.11 -0.11 -0.04 1.67 1.62 2hfqA19 ARG 56 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2hfqA19 ARG 56 HD3 -0.14 0.00 -0.02 -0.04 3.22 3.02 2hfqA19 PHE 57 H 0.22 0.21 0.12 -0.55 8.34 8.34 2hfqA19 PHE 57 HA -0.32 0.11 0.79 -0.75 4.62 4.45 2hfqA19 PHE 57 HB2 0.06 -0.02 0.04 -0.04 3.15 3.19 2hfqA19 PHE 57 HB3 -0.03 0.01 0.16 -0.04 3.06 3.16 2hfqA19 PHE 57 HD2 -0.72 0.01 -0.11 -0.04 7.28 6.42 2hfqA19 PHE 57 HE2 -0.48 -0.01 -0.11 -0.04 7.38 6.74 2hfqA19 PHE 57 HZ -0.42 -0.02 -0.21 -0.04 7.32 6.64 2hfqA19 CYS 58 H -0.48 0.65 0.44 -0.55 8.50 8.55 2hfqA19 CYS 58 HA -0.24 0.08 0.55 -0.75 4.58 4.22 2hfqA19 CYS 58 HB2 -0.63 -0.02 0.23 -0.04 2.97 2.51 2hfqA19 CYS 58 HB3 -0.36 -0.02 0.04 -0.04 2.97 2.58 2hfqA19 HIS 59 H -1.03 0.29 0.27 -0.55 8.41 7.39 2hfqA19 HIS 59 HA -0.82 0.09 0.34 -0.75 4.63 3.49 2hfqA19 HIS 59 HB2 -0.18 -0.06 0.12 -0.04 3.26 3.11 2hfqA19 HIS 59 HB3 -0.24 0.28 0.10 -0.04 3.20 3.30 2hfqA19 HIS 59 HD2 -0.09 -0.04 -0.52 -0.04 6.97 6.27 2hfqA19 HIS 59 HE1 -0.04 0.01 -0.09 -0.04 7.75 7.58 2hfqA19 SER 60 H 0.03 0.22 0.14 -0.55 8.46 8.30 2hfqA19 SER 60 HA 0.06 0.43 1.13 -0.75 4.49 5.35 2hfqA19 SER 60 HB2 0.09 -0.03 0.10 -0.04 3.95 4.06 2hfqA19 SER 60 HB3 0.15 0.04 -0.12 -0.04 3.93 3.96 2hfqA19 GLU 61 H 0.12 0.46 0.24 -0.55 8.60 8.88 2hfqA19 GLU 61 HA 0.03 0.20 0.91 -0.75 4.29 4.66 2hfqA19 GLU 61 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.14 2hfqA19 GLU 61 HB3 0.03 0.01 -0.18 -0.04 1.99 1.81 2hfqA19 GLU 61 HG2 0.20 -0.03 -0.12 -0.04 2.34 2.35 2hfqA19 GLU 61 HG3 0.03 0.04 -0.33 -0.04 2.34 2.03 2hfqA19 LYS 62 H -0.01 0.12 0.15 -0.55 8.42 8.12 2hfqA19 LYS 62 HA -0.01 0.27 0.71 -0.75 4.32 4.54 2hfqA19 LYS 62 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 2hfqA19 LYS 62 HB3 -0.03 -0.05 0.13 -0.04 1.79 1.80 2hfqA19 LYS 62 HG2 -0.04 0.06 -0.24 -0.04 1.46 1.20 2hfqA19 LYS 62 HG3 -0.02 0.11 0.06 -0.04 1.46 1.57 2hfqA19 LYS 62 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 2hfqA19 LYS 62 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.53 2hfqA19 LYS 62 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 2hfqA19 LYS 62 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.88 2hfqA19 ALA 63 H -0.05 0.28 0.21 -0.55 8.40 8.30 2hfqA19 ALA 63 HA -0.16 0.17 0.66 -0.75 4.34 4.26 2hfqA19 ALA 63 HB3 -0.15 -0.01 -0.05 -0.04 1.41 1.16 2hfqA19 PRO 64 HA -0.10 0.11 0.53 -0.51 4.44 4.47 2hfqA19 PRO 64 HB2 -0.17 -0.15 0.05 -0.04 2.28 1.96 2hfqA19 PRO 64 HB3 -0.12 0.08 0.12 -0.04 2.02 2.06 2hfqA19 PRO 64 HG2 -0.21 0.06 0.08 -0.04 2.03 1.92 2hfqA19 PRO 64 HG3 -0.14 0.11 0.08 -0.04 2.03 2.04 2hfqA19 PRO 64 HD2 -0.29 0.05 0.18 -0.04 3.68 3.58 2hfqA19 PRO 64 HD3 -0.20 0.26 0.21 -0.04 3.65 3.87 2hfqA19 ASP 65 H -0.08 0.21 0.18 -0.55 8.40 8.15 2hfqA19 ASP 65 HA -0.07 0.13 0.24 -0.75 4.63 4.17 2hfqA19 ASP 65 HB2 -0.05 0.06 0.15 -0.04 2.71 2.83 2hfqA19 ASP 65 HB3 -0.06 -0.00 0.07 -0.04 2.70 2.67 2hfqA19 GLU 66 H -0.11 0.05 -0.40 -0.55 8.60 7.60 2hfqA19 GLU 66 HA -0.09 0.11 0.35 -0.75 4.29 3.91 2hfqA19 GLU 66 HB2 -0.16 -0.02 0.04 -0.04 2.09 1.91 2hfqA19 GLU 66 HB3 -0.11 0.06 0.01 -0.04 1.99 1.91 2hfqA19 GLU 66 HG2 -0.08 -0.08 0.03 -0.04 2.34 2.17 2hfqA19 GLU 66 HG3 -0.07 0.07 0.02 -0.04 2.34 2.31 2hfqA19 VAL 67 H -0.23 0.28 -0.18 -0.55 8.24 7.57 2hfqA19 VAL 67 HA -0.40 0.09 0.40 -0.75 4.13 3.47 2hfqA19 VAL 67 HB -0.60 -0.01 0.05 -0.04 2.12 1.52 2hfqA19 VAL 67 HG13 -0.70 0.00 -0.01 -0.04 0.97 0.22 2hfqA19 VAL 67 HG23 -0.31 0.07 -0.12 -0.04 0.95 0.54 2hfqA19 ILE 68 H -0.14 0.28 -0.59 -0.55 8.25 7.25 2hfqA19 ILE 68 HA -0.06 0.03 0.28 -0.75 4.18 3.68 2hfqA19 ILE 68 HB -0.06 0.23 0.06 -0.04 1.89 2.08 2hfqA19 ILE 68 HG12 -0.09 0.19 -0.25 -0.04 1.49 1.30 2hfqA19 ILE 68 HG13 -0.05 -0.01 -0.12 -0.04 1.21 0.98 2hfqA19 ILE 68 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.75 2hfqA19 ILE 68 HD13 -0.06 -0.01 -0.18 -0.04 0.88 0.60 2hfqA19 GLU 69 H -0.08 0.37 -0.32 -0.55 8.60 8.03 2hfqA19 GLU 69 HA -0.03 0.08 0.44 -0.75 4.29 4.02 2hfqA19 GLU 69 HB2 -0.05 0.13 0.15 -0.04 2.09 2.27 2hfqA19 GLU 69 HB3 -0.03 -0.01 0.03 -0.04 1.99 1.94 2hfqA19 GLU 69 HG2 -0.05 0.12 0.10 -0.04 2.34 2.46 2hfqA19 GLU 69 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.31 2hfqA19 ALA 70 H -0.08 0.21 -0.23 -0.55 8.40 7.75 2hfqA19 ALA 70 HA -0.02 0.04 0.45 -0.75 4.34 4.05 2hfqA19 ALA 70 HB3 0.05 0.06 0.11 -0.04 1.41 1.59 2hfqA19 ILE 71 H -0.04 0.52 -0.24 -0.55 8.25 7.94 2hfqA19 ILE 71 HA 0.01 -0.05 0.16 -0.75 4.18 3.55 2hfqA19 ILE 71 HB -0.00 0.09 -0.00 -0.04 1.89 1.93 2hfqA19 ILE 71 HG12 -0.02 0.31 -0.12 -0.04 1.49 1.63 2hfqA19 ILE 71 HG13 0.03 -0.05 -0.24 -0.04 1.21 0.90 2hfqA19 ILE 71 HG23 0.05 0.00 -0.21 -0.04 0.93 0.74 2hfqA19 ILE 71 HD13 0.16 -0.05 -0.34 -0.04 0.88 0.61 2hfqA19 LYS 72 H -0.01 0.51 -0.29 -0.55 8.42 8.08 2hfqA19 LYS 72 HA 0.01 0.05 0.49 -0.75 4.32 4.12 2hfqA19 LYS 72 HB2 -0.00 -0.05 0.06 -0.04 1.87 1.84 2hfqA19 LYS 72 HB3 -0.01 0.07 0.15 -0.04 1.79 1.96 2hfqA19 LYS 72 HG2 0.00 0.03 -0.18 -0.04 1.46 1.27 2hfqA19 LYS 72 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 2hfqA19 LYS 72 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.60 2hfqA19 LYS 72 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 2hfqA19 LYS 72 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.95 2hfqA19 LYS 72 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2hfqA19 GLN 73 H -0.02 0.29 -0.27 -0.55 8.47 7.93 2hfqA19 GLN 73 HA 0.00 0.08 0.55 -0.75 4.36 4.24 2hfqA19 GLN 73 HB2 -0.01 0.02 0.11 -0.04 2.15 2.23 2hfqA19 GLN 73 HB3 -0.03 -0.08 0.26 -0.04 2.02 2.13 2hfqA19 GLN 73 HG2 -0.01 0.02 -0.18 -0.04 2.40 2.19 2hfqA19 GLN 73 HG3 0.00 -0.02 0.01 -0.04 2.39 2.35 2hfqA19 GLN 73 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 2hfqA19 GLN 73 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.61 2hfqA19 ASN 74 H -0.06 0.51 0.24 -0.55 8.53 8.67 2hfqA19 ASN 74 HA 0.00 0.14 0.62 -0.75 4.76 4.77 2hfqA19 ASN 74 HB2 -0.32 0.14 0.22 -0.04 2.88 2.88 2hfqA19 ASN 74 HB3 -0.29 -0.04 0.10 -0.04 2.79 2.52 2hfqA19 ASN 74 HD21 -0.23 0.03 0.08 -0.04 7.03 6.88 2hfqA19 ASN 74 HD22 -0.07 -0.02 0.03 -0.04 7.74 7.64 2hfqA19 GLY 75 H -0.05 0.29 -0.01 -0.55 8.43 8.11 2hfqA19 GLY 75 HA2 0.03 0.32 0.41 -0.51 4.01 4.25 2hfqA19 GLY 75 HA3 -0.01 0.11 0.76 -0.51 4.01 4.36 2hfqA19 TYR 76 H -0.21 0.23 -0.14 -0.55 8.29 7.62 2hfqA19 TYR 76 HA 0.02 0.28 0.85 -0.75 4.56 4.96 2hfqA19 TYR 76 HB2 -0.07 -0.01 -0.09 -0.04 3.06 2.84 2hfqA19 TYR 76 HB3 -0.52 0.00 -0.28 -0.04 2.98 2.14 2hfqA19 TYR 76 HD2 -0.60 0.03 -0.33 -0.04 7.15 6.21 2hfqA19 TYR 76 HE2 -0.15 0.04 -0.07 -0.04 6.85 6.63 2hfqA19 PHE 77 H 0.29 0.68 0.25 -0.55 8.34 9.01 2hfqA19 PHE 77 HA -0.19 0.12 0.75 -0.75 4.62 4.54 2hfqA19 PHE 77 HB2 0.01 0.01 -0.12 -0.04 3.15 3.02 2hfqA19 PHE 77 HB3 0.28 -0.03 0.12 -0.04 3.06 3.39 2hfqA19 PHE 77 HD2 0.27 -0.01 -0.06 -0.04 7.28 7.44 2hfqA19 PHE 77 HE2 0.12 -0.00 -0.05 -0.04 7.38 7.40 2hfqA19 PHE 77 HZ 0.08 0.01 -0.03 -0.04 7.32 7.33 2hfqA19 ILE 78 H -0.65 0.20 0.06 -0.55 8.25 7.31 2hfqA19 ILE 78 HA -0.28 0.15 0.77 -0.75 4.18 4.06 2hfqA19 ILE 78 HB -0.82 0.01 0.14 -0.04 1.89 1.18 2hfqA19 ILE 78 HG12 -0.18 -0.05 -0.13 -0.04 1.49 1.09 2hfqA19 ILE 78 HG13 -0.88 0.05 -0.06 -0.04 1.21 0.27 2hfqA19 ILE 78 HG23 -1.51 -0.00 -0.22 -0.04 0.93 -0.85 2hfqA19 ILE 78 HD13 -0.11 0.01 -0.19 -0.04 0.88 0.55 2hfqA19 TYR 79 H -0.14 0.56 0.21 -0.55 8.29 8.37 2hfqA19 TYR 79 HA -0.16 0.17 0.98 -0.75 4.56 4.79 2hfqA19 TYR 79 HB2 0.54 -0.02 -0.01 -0.04 3.06 3.53 2hfqA19 TYR 79 HB3 0.14 0.02 0.19 -0.04 2.98 3.28 2hfqA19 TYR 79 HD2 0.18 -0.08 -0.04 -0.04 7.15 7.17 2hfqA19 TYR 79 HE2 0.11 -0.04 -0.03 -0.04 6.85 6.85 2hfqA19 LYS 80 H -0.40 0.20 0.06 -0.55 8.42 7.72 2hfqA19 LYS 80 HA -0.07 0.02 0.74 -0.75 4.32 4.26 2hfqA19 LYS 80 HB2 -0.20 -0.00 0.05 -0.04 1.87 1.68 2hfqA19 LYS 80 HB3 -0.07 0.11 -0.09 -0.04 1.79 1.70 2hfqA19 LYS 80 HG2 -0.19 0.00 -0.13 -0.04 1.46 1.10 2hfqA19 LYS 80 HG3 -0.36 -0.04 -0.12 -0.04 1.46 0.90 2hfqA19 LYS 80 HD2 0.06 0.06 -0.12 -0.04 1.69 1.65 2hfqA19 LYS 80 HD3 0.20 -0.00 -0.08 -0.04 1.68 1.76 2hfqA19 LYS 80 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 2hfqA19 LYS 80 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 2hfqA19 MET 81 H -0.03 0.61 0.53 -0.55 8.47 9.03 2hfqA19 MET 81 HA -0.09 0.06 0.50 -0.75 4.52 4.24 2hfqA19 MET 81 HB2 0.04 -0.08 0.03 -0.04 2.15 2.10 2hfqA19 MET 81 HB3 0.03 0.05 0.18 -0.04 2.03 2.25 2hfqA19 MET 81 HG2 0.02 0.01 -0.19 -0.04 2.63 2.43 2hfqA19 MET 81 HG3 0.09 -0.02 0.00 -0.04 2.56 2.59 2hfqA19 MET 81 HE3 0.02 -0.01 -0.10 -0.04 2.10 1.97 2hfqA19 GLU 82 H 0.04 0.31 0.25 -0.55 8.60 8.65 2hfqA19 GLU 82 HA -0.01 0.21 0.79 -0.75 4.29 4.53 2hfqA19 GLU 82 HB2 0.03 -0.06 0.10 -0.04 2.09 2.11 2hfqA19 GLU 82 HB3 0.01 0.10 -0.04 -0.04 1.99 2.02 2hfqA19 GLU 82 HG2 -0.02 0.03 -0.03 -0.04 2.34 2.28 2hfqA19 GLU 82 HG3 0.05 -0.06 0.07 -0.04 2.34 2.36 2hfqA19 GLY 83 H -0.02 0.17 0.10 -0.55 8.43 8.13 2hfqA19 GLY 83 HA2 -0.08 0.02 0.30 -0.51 4.01 3.74 2hfqA19 GLY 83 HA3 0.03 0.18 0.69 -0.51 4.01 4.41 2hfqA19 CYS 84 H -0.02 0.06 -0.38 -0.55 8.50 7.62 2hfqA19 CYS 84 HA -0.00 0.16 0.84 -0.75 4.58 4.83 2hfqA19 CYS 84 HB2 -0.04 0.04 -0.03 -0.04 2.97 2.90 2hfqA19 CYS 84 HB3 -0.03 0.03 -0.19 -0.04 2.97 2.73 2hfqA19 ASN 85 H -0.00 0.17 -0.09 -0.55 8.53 8.06 2hfqA19 ASN 85 HA 0.01 0.26 0.67 -0.75 4.76 4.94 2hfqA19 ASN 85 HB2 -0.01 -0.01 -0.06 -0.04 2.88 2.76 2hfqA19 ASN 85 HB3 -0.00 0.03 0.04 -0.04 2.79 2.81 2hfqA19 ASN 85 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 2hfqA19 ASN 85 HD22 -0.00 0.00 -0.02 -0.04 7.74 7.68