============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 6 0.840 34.256 0.748 55.987 -99.200 -91.000 HIS 57 0.900 53.624 22.665 52.351 -99.200 -91.000 TYR 65 0.840 49.982 33.920 48.678 -99.200 -91.000 TYR 87 0.840 42.327 25.232 44.598 -99.200 -91.000 TRP 97 1.040 49.977 15.448 50.653 -99.200 -91.000 TRP6 97 1.020 49.734 17.793 50.394 -99.200 -91.000 PHE 110 1.000 47.514 7.784 53.374 -99.200 -91.000 PHE 123 1.000 39.102 26.149 53.569 -99.200 -91.000 TYR 145 0.840 33.662 16.838 57.864 -99.200 -91.000 PHE 152 1.000 36.350 29.445 42.351 -99.200 -91.000 HIS 165 0.900 33.359 15.658 41.614 -99.200 -91.000 PHE 174 1.000 30.855 27.381 47.673 -99.200 -91.000 PHE 178 1.000 30.763 22.641 36.841 -99.200 -91.000 HIS 198 0.900 18.458 22.029 34.488 -99.200 -91.000 HIS 200 0.900 21.234 17.645 39.192 -99.200 -91.000 HIS 201 0.900 14.930 15.401 43.719 -99.200 -91.000 PHE 202 1.000 23.045 15.352 45.349 -99.200 -91.000 HIS 208 0.900 22.503 16.123 62.026 -99.200 -91.000 HIS 221 0.900 24.888 33.446 41.210 -99.200 -91.000 PHE 223 1.000 33.360 31.116 37.499 -99.200 -91.000 TYR 235 0.840 47.601 31.761 27.026 -99.200 -91.000 TYR 258 0.840 46.571 34.961 34.311 -99.200 -91.000 HIS 260 0.900 46.233 24.138 37.208 -99.200 -91.000 PHE 267 1.000 58.235 28.455 38.120 -99.200 -91.000 TYR 303 0.840 57.943 29.973 55.440 -99.200 -91.000 TRP 314 1.040 54.345 39.153 47.478 -99.200 -91.000 TRP6 314 1.020 52.002 38.805 47.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hfbB1 VAL 23 HA -0.00 0.02 0.19 -0.75 4.13 3.58 1hfbB1 VAL 23 HB -0.00 -0.05 -0.00 -0.04 2.12 2.03 1hfbB1 VAL 23 HG13 -0.01 0.00 -0.09 -0.04 0.97 0.83 1hfbB1 VAL 23 HG23 0.00 0.00 0.03 -0.04 0.95 0.94 1hfbB1 ARG 24 H -0.01 0.18 0.06 -0.55 8.46 8.14 1hfbB1 ARG 24 HA -0.03 0.21 0.84 -0.75 4.34 4.61 1hfbB1 ARG 24 HB2 -0.02 -0.00 0.08 -0.04 1.90 1.92 1hfbB1 ARG 24 HB3 -0.03 -0.02 0.19 -0.04 1.80 1.90 1hfbB1 ARG 24 HG2 -0.02 0.07 -0.10 -0.04 1.67 1.59 1hfbB1 ARG 24 HG3 -0.01 -0.01 -0.06 -0.04 1.67 1.55 1hfbB1 ARG 24 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1hfbB1 ARG 24 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.18 1hfbB1 ILE 25 H -0.04 0.26 -0.32 -0.55 8.25 7.60 1hfbB1 ILE 25 HA -0.13 0.14 0.89 -0.75 4.18 4.33 1hfbB1 ILE 25 HB -0.04 0.07 0.12 -0.04 1.89 1.99 1hfbB1 ILE 25 HG12 -0.02 -0.07 -0.14 -0.04 1.49 1.21 1hfbB1 ILE 25 HG13 0.01 0.01 -0.03 -0.04 1.21 1.16 1hfbB1 ILE 25 HG23 -0.38 -0.01 -0.10 -0.04 0.93 0.41 1hfbB1 ILE 25 HD13 -0.09 0.05 -0.05 -0.04 0.88 0.75 1hfbB1 LEU 26 H -0.12 0.20 0.01 -0.55 8.37 7.92 1hfbB1 LEU 26 HA -0.06 0.09 0.33 -0.75 4.35 3.95 1hfbB1 LEU 26 HB2 -0.08 -0.01 0.10 -0.04 1.64 1.61 1hfbB1 LEU 26 HB3 -0.09 0.03 -0.05 -0.04 1.64 1.48 1hfbB1 LEU 26 HG -0.04 0.00 0.02 -0.04 1.64 1.58 1hfbB1 LEU 26 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 1hfbB1 LEU 26 HD23 -0.03 0.01 0.08 -0.04 0.89 0.91 1hfbB1 GLY 27 H -0.26 0.03 -0.36 -0.55 8.43 7.30 1hfbB1 GLY 27 HA2 -0.11 0.04 0.21 -0.51 4.01 3.64 1hfbB1 GLY 27 HA3 -0.06 0.20 0.73 -0.51 4.01 4.37 1hfbB1 TYR 28 H 0.14 0.23 0.17 -0.55 8.29 8.27 1hfbB1 TYR 28 HA -0.01 0.17 0.92 -0.75 4.56 4.89 1hfbB1 TYR 28 HB2 0.00 0.00 -0.01 -0.04 3.06 3.01 1hfbB1 TYR 28 HB3 0.00 0.03 0.01 -0.04 2.98 2.98 1hfbB1 TYR 28 HD2 -0.00 0.00 -0.03 -0.04 7.15 7.07 1hfbB1 TYR 28 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.77 1hfbB1 ASP 29 H 0.12 0.22 0.16 -0.55 8.40 8.34 1hfbB1 ASP 29 HA 0.06 0.22 0.90 -0.75 4.63 5.06 1hfbB1 ASP 29 HB2 0.04 -0.06 0.07 -0.04 2.71 2.72 1hfbB1 ASP 29 HB3 0.04 0.06 0.04 -0.04 2.70 2.80 1hfbB1 PRO 30 HA 0.04 0.02 0.42 -0.51 4.44 4.41 1hfbB1 PRO 30 HB2 0.03 0.02 -0.05 -0.04 2.28 2.24 1hfbB1 PRO 30 HB3 0.03 0.04 0.10 -0.04 2.02 2.14 1hfbB1 PRO 30 HG2 0.03 -0.01 0.07 -0.04 2.03 2.09 1hfbB1 PRO 30 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 1hfbB1 PRO 30 HD2 0.04 0.09 0.24 -0.04 3.68 4.00 1hfbB1 PRO 30 HD3 0.04 0.16 0.18 -0.04 3.65 3.98 1hfbB1 LEU 31 H 0.04 0.21 0.18 -0.55 8.37 8.25 1hfbB1 LEU 31 HA 0.04 0.07 0.89 -0.75 4.35 4.60 1hfbB1 LEU 31 HB2 0.05 0.06 -0.04 -0.04 1.64 1.67 1hfbB1 LEU 31 HB3 0.06 -0.01 0.11 -0.04 1.64 1.76 1hfbB1 LEU 31 HG 0.15 0.21 -0.31 -0.04 1.64 1.66 1hfbB1 LEU 31 HD13 -0.03 -0.05 -0.02 -0.04 0.93 0.80 1hfbB1 LEU 31 HD23 0.09 -0.02 -0.06 -0.04 0.89 0.86 1hfbB1 ALA 32 H 0.06 0.08 0.10 -0.55 8.40 8.10 1hfbB1 ALA 32 HA 0.06 0.04 0.50 -0.75 4.34 4.19 1hfbB1 ALA 32 HB3 0.08 0.00 0.06 -0.04 1.41 1.52 1hfbB1 SER 33 H 0.05 0.07 0.17 -0.55 8.46 8.20 1hfbB1 SER 33 HA 0.02 0.17 0.40 -0.75 4.49 4.33 1hfbB1 SER 33 HB2 -0.04 0.12 -0.10 -0.04 3.95 3.89 1hfbB1 SER 33 HB3 0.02 0.14 0.00 -0.04 3.93 4.05 1hfbB1 PRO 34 HA -0.76 0.06 0.38 -0.51 4.44 3.61 1hfbB1 PRO 34 HB2 -0.33 -0.02 0.10 -0.04 2.28 2.00 1hfbB1 PRO 34 HB3 -0.54 0.26 -0.29 -0.04 2.02 1.41 1hfbB1 PRO 34 HG2 -0.39 0.10 -0.05 -0.04 2.03 1.64 1hfbB1 PRO 34 HG3 -1.45 -0.01 -0.09 -0.04 2.03 0.44 1hfbB1 PRO 34 HD2 -0.23 0.23 0.07 -0.04 3.68 3.71 1hfbB1 PRO 34 HD3 -0.27 0.10 0.12 -0.04 3.65 3.56 1hfbB1 ALA 35 H -0.15 0.58 0.01 -0.55 8.40 8.29 1hfbB1 ALA 35 HA -0.06 0.08 0.35 -0.75 4.34 3.96 1hfbB1 ALA 35 HB3 -0.00 -0.02 0.00 -0.04 1.41 1.35 1hfbB1 LEU 36 H -0.01 0.07 -0.30 -0.55 8.37 7.58 1hfbB1 LEU 36 HA 0.02 0.08 0.40 -0.75 4.35 4.09 1hfbB1 LEU 36 HB2 0.02 -0.04 0.11 -0.04 1.64 1.69 1hfbB1 LEU 36 HB3 0.04 0.06 0.08 -0.04 1.64 1.77 1hfbB1 LEU 36 HG 0.03 0.02 -0.11 -0.04 1.64 1.54 1hfbB1 LEU 36 HD13 0.02 0.01 0.03 -0.04 0.93 0.94 1hfbB1 LEU 36 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 1hfbB1 LEU 37 H 0.04 0.51 -0.19 -0.55 8.37 8.19 1hfbB1 LEU 37 HA 0.05 -0.03 0.36 -0.75 4.35 3.98 1hfbB1 LEU 37 HB2 0.19 0.02 0.03 -0.04 1.64 1.83 1hfbB1 LEU 37 HB3 0.13 0.16 0.05 -0.04 1.64 1.94 1hfbB1 LEU 37 HG 0.17 -0.03 -0.11 -0.04 1.64 1.62 1hfbB1 LEU 37 HD13 0.05 0.01 -0.04 -0.04 0.93 0.91 1hfbB1 LEU 37 HD23 0.05 -0.04 -0.03 -0.04 0.89 0.83 1hfbB1 GLN 38 H -0.00 0.47 -0.30 -0.55 8.47 8.10 1hfbB1 GLN 38 HA 0.02 0.15 0.36 -0.75 4.36 4.14 1hfbB1 GLN 38 HB2 -0.01 0.07 0.11 -0.04 2.15 2.27 1hfbB1 GLN 38 HB3 0.00 -0.06 -0.02 -0.04 2.02 1.89 1hfbB1 GLN 38 HG2 0.00 0.02 0.01 -0.04 2.40 2.39 1hfbB1 GLN 38 HG3 -0.04 0.25 0.04 -0.04 2.39 2.60 1hfbB1 GLN 38 HE21 -0.03 -0.05 -0.03 -0.04 6.97 6.82 1hfbB1 GLN 38 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.63 1hfbB1 VAL 39 H 0.01 0.34 -0.29 -0.55 8.24 7.75 1hfbB1 VAL 39 HA 0.01 0.06 0.50 -0.75 4.13 3.95 1hfbB1 VAL 39 HB 0.01 0.08 0.13 -0.04 2.12 2.31 1hfbB1 VAL 39 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 1hfbB1 VAL 39 HG23 0.01 0.04 0.02 -0.04 0.95 0.98 1hfbB1 GLN 40 H 0.02 0.36 -0.12 -0.55 8.47 8.18 1hfbB1 GLN 40 HA 0.02 0.00 0.44 -0.75 4.36 4.06 1hfbB1 GLN 40 HB2 0.03 0.06 0.09 -0.04 2.15 2.29 1hfbB1 GLN 40 HB3 0.02 -0.08 0.04 -0.04 2.02 1.95 1hfbB1 GLN 40 HG2 0.02 -0.06 -0.00 -0.04 2.40 2.32 1hfbB1 GLN 40 HG3 0.03 0.50 0.05 -0.04 2.39 2.93 1hfbB1 GLN 40 HE21 0.02 -0.06 -0.05 -0.04 6.97 6.84 1hfbB1 GLN 40 HE22 0.02 0.02 -0.04 -0.04 7.69 7.65 1hfbB1 ILE 41 H 0.03 0.62 -0.26 -0.55 8.25 8.09 1hfbB1 ILE 41 HA 0.02 0.15 0.84 -0.75 4.18 4.44 1hfbB1 ILE 41 HB 0.03 0.03 0.13 -0.04 1.89 2.04 1hfbB1 ILE 41 HG12 0.02 0.02 -0.11 -0.04 1.49 1.39 1hfbB1 ILE 41 HG13 0.02 -0.11 -0.41 -0.04 1.21 0.67 1hfbB1 ILE 41 HG23 0.03 -0.03 -0.15 -0.04 0.93 0.74 1hfbB1 ILE 41 HD13 0.02 -0.03 0.03 -0.04 0.88 0.86 1hfbB1 PRO 42 HA 0.02 0.13 0.57 -0.51 4.44 4.65 1hfbB1 PRO 42 HB2 0.02 -0.02 -0.06 -0.04 2.28 2.18 1hfbB1 PRO 42 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 1hfbB1 PRO 42 HG2 0.02 -0.08 -0.01 -0.04 2.03 1.92 1hfbB1 PRO 42 HG3 0.02 -0.00 0.00 -0.04 2.03 2.01 1hfbB1 PRO 42 HD2 0.02 0.06 0.03 -0.04 3.68 3.75 1hfbB1 PRO 42 HD3 0.02 0.36 -0.39 -0.04 3.65 3.59 1hfbB1 ALA 43 H 0.03 0.13 0.15 -0.55 8.40 8.16 1hfbB1 ALA 43 HA 0.04 0.07 0.66 -0.75 4.34 4.36 1hfbB1 ALA 43 HB3 0.04 0.01 0.03 -0.04 1.41 1.44 1hfbB1 THR 44 H 0.03 0.12 0.17 -0.55 8.28 8.05 1hfbB1 THR 44 HA 0.02 0.17 0.42 -0.75 4.39 4.24 1hfbB1 THR 44 HB 0.01 0.02 0.16 -0.04 4.32 4.48 1hfbB1 THR 44 HG23 0.02 0.04 0.07 -0.04 1.22 1.31 1hfbB1 PRO 45 HA 0.02 0.11 0.46 -0.51 4.44 4.52 1hfbB1 PRO 45 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 1hfbB1 PRO 45 HB3 0.01 0.07 0.14 -0.04 2.02 2.19 1hfbB1 PRO 45 HG2 0.01 -0.02 0.13 -0.04 2.03 2.10 1hfbB1 PRO 45 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 1hfbB1 PRO 45 HD2 0.01 0.08 0.26 -0.04 3.68 3.99 1hfbB1 PRO 45 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 1hfbB1 THR 46 H 0.01 0.12 -0.19 -0.55 8.28 7.67 1hfbB1 THR 46 HA 0.01 0.07 0.39 -0.75 4.39 4.11 1hfbB1 THR 46 HB 0.01 -0.05 0.09 -0.04 4.32 4.33 1hfbB1 THR 46 HG23 0.01 0.09 -0.06 -0.04 1.22 1.22 1hfbB1 SER 47 H 0.02 0.01 -0.34 -0.55 8.46 7.61 1hfbB1 SER 47 HA 0.01 0.14 0.07 -0.75 4.49 3.96 1hfbB1 SER 47 HB2 0.03 0.13 0.07 -0.04 3.95 4.14 1hfbB1 SER 47 HB3 0.03 0.05 -0.04 -0.04 3.93 3.94 1hfbB1 LEU 48 H 0.02 0.42 -0.21 -0.55 8.37 8.06 1hfbB1 LEU 48 HA 0.02 0.14 0.42 -0.75 4.35 4.19 1hfbB1 LEU 48 HB2 0.02 0.03 0.13 -0.04 1.64 1.77 1hfbB1 LEU 48 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.58 1hfbB1 LEU 48 HG 0.02 -0.04 -0.01 -0.04 1.64 1.57 1hfbB1 LEU 48 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 1hfbB1 LEU 48 HD23 0.03 -0.02 -0.17 -0.04 0.89 0.69 1hfbB1 GLU 49 H 0.01 0.67 -0.06 -0.55 8.60 8.68 1hfbB1 GLU 49 HA 0.02 -0.01 0.44 -0.75 4.29 3.98 1hfbB1 GLU 49 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 1hfbB1 GLU 49 HB3 0.01 0.07 0.12 -0.04 1.99 2.15 1hfbB1 GLU 49 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 1hfbB1 GLU 49 HG3 0.01 0.01 -0.07 -0.04 2.34 2.25 1hfbB1 THR 50 H 0.01 0.66 -0.20 -0.55 8.28 8.19 1hfbB1 THR 50 HA 0.00 -0.02 0.38 -0.75 4.39 4.01 1hfbB1 THR 50 HB -0.00 0.14 0.18 -0.04 4.32 4.59 1hfbB1 THR 50 HG23 -0.01 -0.01 -0.44 -0.04 1.22 0.71 1hfbB1 ALA 51 H 0.00 0.53 -0.15 -0.55 8.40 8.24 1hfbB1 ALA 51 HA -0.02 -0.07 0.33 -0.75 4.34 3.83 1hfbB1 ALA 51 HB3 0.01 0.05 -0.05 -0.04 1.41 1.37 1hfbB1 LYS 52 H 0.02 0.52 -0.15 -0.55 8.42 8.25 1hfbB1 LYS 52 HA 0.04 0.04 0.40 -0.75 4.32 4.05 1hfbB1 LYS 52 HB2 0.02 0.16 0.26 -0.04 1.87 2.27 1hfbB1 LYS 52 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 1hfbB1 LYS 52 HG2 0.03 -0.07 0.03 -0.04 1.46 1.40 1hfbB1 LYS 52 HG3 0.03 -0.03 0.05 -0.04 1.46 1.47 1hfbB1 LYS 52 HD2 0.04 0.01 0.03 -0.04 1.69 1.73 1hfbB1 LYS 52 HD3 0.03 0.23 0.06 -0.04 1.68 1.96 1hfbB1 LYS 52 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 1hfbB1 LYS 52 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.96 1hfbB1 ARG 53 H 0.01 0.65 -0.01 -0.55 8.46 8.56 1hfbB1 ARG 53 HA 0.01 -0.05 0.42 -0.75 4.34 3.96 1hfbB1 ARG 53 HB2 0.01 0.10 0.16 -0.04 1.90 2.13 1hfbB1 ARG 53 HB3 0.00 0.12 0.12 -0.04 1.80 2.00 1hfbB1 ARG 53 HG2 0.00 -0.05 -0.01 -0.04 1.67 1.57 1hfbB1 ARG 53 HG3 0.00 -0.05 0.06 -0.04 1.67 1.63 1hfbB1 ARG 53 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 1hfbB1 ARG 53 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 1hfbB1 GLY 54 H 0.01 0.62 -0.16 -0.55 8.43 8.35 1hfbB1 GLY 54 HA2 0.00 -0.02 0.36 -0.51 4.01 3.83 1hfbB1 GLY 54 HA3 0.00 0.02 0.33 -0.51 4.01 3.85 1hfbB1 ARG 55 H 0.03 0.52 -0.21 -0.55 8.46 8.26 1hfbB1 ARG 55 HA 0.08 0.10 0.60 -0.75 4.34 4.36 1hfbB1 ARG 55 HB2 0.07 0.07 0.21 -0.04 1.90 2.22 1hfbB1 ARG 55 HB3 0.12 -0.08 0.15 -0.04 1.80 1.95 1hfbB1 ARG 55 HG2 0.13 0.01 0.25 -0.04 1.67 2.02 1hfbB1 ARG 55 HG3 0.06 0.39 0.23 -0.04 1.67 2.31 1hfbB1 ARG 55 HD2 0.12 -0.12 0.08 -0.04 3.22 3.26 1hfbB1 ARG 55 HD3 0.24 0.15 0.23 -0.04 3.22 3.80 1hfbB1 ARG 56 H 0.02 0.54 0.04 -0.55 8.46 8.51 1hfbB1 ARG 56 HA -0.00 0.01 0.48 -0.75 4.34 4.07 1hfbB1 ARG 56 HB2 0.01 0.08 0.19 -0.04 1.90 2.14 1hfbB1 ARG 56 HB3 0.00 -0.06 0.02 -0.04 1.80 1.72 1hfbB1 ARG 56 HG2 0.03 -0.03 0.04 -0.04 1.67 1.66 1hfbB1 ARG 56 HG3 0.03 0.18 0.03 -0.04 1.67 1.86 1hfbB1 ARG 56 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 1hfbB1 ARG 56 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 1hfbB1 GLU 57 H -0.00 0.70 -0.02 -0.55 8.60 8.73 1hfbB1 GLU 57 HA -0.02 -0.02 0.38 -0.75 4.29 3.87 1hfbB1 GLU 57 HB2 -0.01 0.14 0.11 -0.04 2.09 2.29 1hfbB1 GLU 57 HB3 -0.02 -0.03 -0.06 -0.04 1.99 1.83 1hfbB1 GLU 57 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.25 1hfbB1 GLU 57 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 1hfbB1 ALA 58 H -0.01 0.52 -0.24 -0.55 8.40 8.13 1hfbB1 ALA 58 HA -0.06 -0.04 0.34 -0.75 4.34 3.83 1hfbB1 ALA 58 HB3 0.04 0.04 0.11 -0.04 1.41 1.55 1hfbB1 ILE 59 H -0.06 0.59 -0.16 -0.55 8.25 8.07 1hfbB1 ILE 59 HA -0.22 0.00 0.41 -0.75 4.18 3.61 1hfbB1 ILE 59 HB -0.12 0.09 0.19 -0.04 1.89 1.99 1hfbB1 ILE 59 HG12 -0.51 -0.09 0.04 -0.04 1.49 0.90 1hfbB1 ILE 59 HG13 -0.09 0.50 0.22 -0.04 1.21 1.79 1hfbB1 ILE 59 HG23 -0.46 -0.03 -0.09 -0.04 0.93 0.32 1hfbB1 ILE 59 HD13 -0.02 -0.04 -0.06 -0.04 0.88 0.72 1hfbB1 ASP 60 H -0.06 0.60 -0.06 -0.55 8.40 8.33 1hfbB1 ASP 60 HA -0.04 -0.00 0.38 -0.75 4.63 4.22 1hfbB1 ASP 60 HB2 -0.03 0.15 0.13 -0.04 2.71 2.92 1hfbB1 ASP 60 HB3 -0.02 -0.11 -0.02 -0.04 2.70 2.51 1hfbB1 ILE 61 H -0.07 0.51 -0.24 -0.55 8.25 7.91 1hfbB1 ILE 61 HA -0.05 0.17 0.58 -0.75 4.18 4.12 1hfbB1 ILE 61 HB -0.10 0.04 0.12 -0.04 1.89 1.91 1hfbB1 ILE 61 HG12 -0.05 -0.03 -0.15 -0.04 1.49 1.23 1hfbB1 ILE 61 HG13 -0.05 0.08 -0.01 -0.04 1.21 1.19 1hfbB1 ILE 61 HG23 -0.09 0.01 -0.06 -0.04 0.93 0.74 1hfbB1 ILE 61 HD13 -0.05 -0.04 -0.38 -0.04 0.88 0.36 1hfbB1 ILE 62 H -0.13 0.63 0.06 -0.55 8.25 8.27 1hfbB1 ILE 62 HA -0.15 0.04 0.42 -0.75 4.18 3.73 1hfbB1 ILE 62 HB -0.23 -0.07 0.07 -0.04 1.89 1.63 1hfbB1 ILE 62 HG12 -0.12 0.12 0.11 -0.04 1.49 1.56 1hfbB1 ILE 62 HG13 -0.03 0.07 -0.34 -0.04 1.21 0.86 1hfbB1 ILE 62 HG23 -0.48 0.06 -0.03 -0.04 0.93 0.43 1hfbB1 ILE 62 HD13 0.12 -0.04 -0.12 -0.04 0.88 0.80 1hfbB1 THR 63 H -0.05 0.37 -0.41 -0.55 8.28 7.65 1hfbB1 THR 63 HA 0.02 0.15 0.79 -0.75 4.39 4.59 1hfbB1 THR 63 HB 0.03 -0.06 0.16 -0.04 4.32 4.41 1hfbB1 THR 63 HG23 0.05 0.00 0.00 -0.04 1.22 1.23 1hfbB1 GLY 64 H -0.03 0.40 -0.40 -0.55 8.43 7.86 1hfbB1 GLY 64 HA2 -0.02 0.15 0.33 -0.51 4.01 3.96 1hfbB1 GLY 64 HA3 -0.00 -0.00 0.38 -0.51 4.01 3.88 1hfbB1 LYS 65 H -0.02 0.31 -0.16 -0.55 8.42 8.00 1hfbB1 LYS 65 HA -0.00 0.03 0.50 -0.75 4.32 4.09 1hfbB1 LYS 65 HB2 -0.01 -0.06 0.16 -0.04 1.87 1.91 1hfbB1 LYS 65 HB3 -0.00 -0.10 0.04 -0.04 1.79 1.69 1hfbB1 LYS 65 HG2 0.00 0.13 -0.10 -0.04 1.46 1.44 1hfbB1 LYS 65 HG3 -0.00 -0.06 0.02 -0.04 1.46 1.38 1hfbB1 LYS 65 HD2 0.01 0.00 0.01 -0.04 1.69 1.66 1hfbB1 LYS 65 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1hfbB1 LYS 65 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1hfbB1 LYS 65 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 1hfbB1 ASP 66 H -0.02 0.39 -0.18 -0.55 8.40 8.04 1hfbB1 ASP 66 HA -0.01 0.11 0.76 -0.75 4.63 4.73 1hfbB1 ASP 66 HB2 -0.02 -0.04 -0.08 -0.04 2.71 2.53 1hfbB1 ASP 66 HB3 -0.03 0.02 -0.16 -0.04 2.70 2.49 1hfbB1 ASP 67 H -0.01 0.08 0.10 -0.55 8.40 8.02 1hfbB1 ASP 67 HA -0.02 0.29 0.77 -0.75 4.63 4.91 1hfbB1 ASP 67 HB2 -0.01 0.03 0.15 -0.04 2.71 2.84 1hfbB1 ASP 67 HB3 -0.01 0.03 0.02 -0.04 2.70 2.70 1hfbB1 ARG 68 H -0.02 -0.09 -0.31 -0.55 8.46 7.48 1hfbB1 ARG 68 HA -0.02 0.17 0.64 -0.75 4.34 4.37 1hfbB1 ARG 68 HB2 -0.03 -0.11 -0.17 -0.04 1.90 1.55 1hfbB1 ARG 68 HB3 -0.03 0.02 -0.26 -0.04 1.80 1.49 1hfbB1 ARG 68 HG2 -0.02 0.05 -0.16 -0.04 1.67 1.51 1hfbB1 ARG 68 HG3 -0.02 -0.13 -0.11 -0.04 1.67 1.36 1hfbB1 ARG 68 HD2 -0.02 -0.06 -0.71 -0.04 3.22 2.39 1hfbB1 ARG 68 HD3 -0.01 0.09 -0.29 -0.04 3.22 2.96 1hfbB1 VAL 69 H -0.03 0.44 0.30 -0.55 8.24 8.40 1hfbB1 VAL 69 HA -0.05 0.41 0.92 -0.75 4.13 4.66 1hfbB1 VAL 69 HB -0.03 -0.09 0.02 -0.04 2.12 1.98 1hfbB1 VAL 69 HG13 -0.05 -0.04 -0.42 -0.04 0.97 0.41 1hfbB1 VAL 69 HG23 -0.02 0.04 -0.15 -0.04 0.95 0.78 1hfbB1 LEU 70 H -0.10 0.89 0.40 -0.55 8.37 9.02 1hfbB1 LEU 70 HA -0.09 0.15 0.72 -0.75 4.35 4.38 1hfbB1 LEU 70 HB2 -0.13 0.07 0.06 -0.04 1.64 1.59 1hfbB1 LEU 70 HB3 -0.18 -0.05 0.13 -0.04 1.64 1.50 1hfbB1 LEU 70 HG -0.18 -0.10 -0.35 -0.04 1.64 0.97 1hfbB1 LEU 70 HD13 -0.08 0.06 -0.06 -0.04 0.93 0.81 1hfbB1 LEU 70 HD23 -0.20 -0.01 -0.11 -0.04 0.89 0.53 1hfbB1 VAL 71 H -0.08 0.78 0.29 -0.55 8.24 8.68 1hfbB1 VAL 71 HA -0.14 0.19 0.99 -0.75 4.13 4.42 1hfbB1 VAL 71 HB -0.06 -0.03 0.01 -0.04 2.12 1.99 1hfbB1 VAL 71 HG13 -0.10 -0.04 -0.28 -0.04 0.97 0.51 1hfbB1 VAL 71 HG23 -0.07 0.04 -0.28 -0.04 0.95 0.59 1hfbB1 ILE 72 H -0.16 0.60 0.23 -0.55 8.25 8.37 1hfbB1 ILE 72 HA -0.09 0.36 0.84 -0.75 4.18 4.54 1hfbB1 ILE 72 HB -0.14 -0.15 0.17 -0.04 1.89 1.73 1hfbB1 ILE 72 HG12 -0.33 0.10 -0.16 -0.04 1.49 1.05 1hfbB1 ILE 72 HG13 -0.92 -0.06 -0.19 -0.04 1.21 -0.01 1hfbB1 ILE 72 HG23 0.02 -0.02 -0.27 -0.04 0.93 0.63 1hfbB1 ILE 72 HD13 -0.38 0.04 -0.32 -0.04 0.88 0.18 1hfbB1 VAL 73 H -0.01 0.69 0.15 -0.55 8.24 8.53 1hfbB1 VAL 73 HA -0.04 0.25 1.11 -0.75 4.13 4.70 1hfbB1 VAL 73 HB -0.05 -0.05 -0.18 -0.04 2.12 1.80 1hfbB1 VAL 73 HG13 0.05 0.03 -0.09 -0.04 0.97 0.91 1hfbB1 VAL 73 HG23 0.10 -0.02 -0.20 -0.04 0.95 0.80 1hfbB1 GLY 74 H -0.03 0.54 0.40 -0.55 8.43 8.80 1hfbB1 GLY 74 HA2 -0.16 0.06 0.41 -0.51 4.01 3.81 1hfbB1 GLY 74 HA3 -0.08 0.09 0.61 -0.51 4.01 4.11 1hfbB1 PRO 75 HA -0.17 0.03 0.36 -0.51 4.44 4.15 1hfbB1 PRO 75 HB2 -0.14 0.01 -0.11 -0.04 2.28 2.01 1hfbB1 PRO 75 HB3 -0.15 -0.06 0.11 -0.04 2.02 1.87 1hfbB1 PRO 75 HG2 -0.36 -0.04 0.08 -0.04 2.03 1.67 1hfbB1 PRO 75 HG3 -0.49 0.01 0.18 -0.04 2.03 1.69 1hfbB1 PRO 75 HD2 -0.29 0.28 0.23 -0.04 3.68 3.86 1hfbB1 PRO 75 HD3 -0.92 0.10 0.25 -0.04 3.65 3.04 1hfbB1 CYS 76 H -0.08 0.12 0.08 -0.55 8.50 8.07 1hfbB1 CYS 76 HA -0.11 0.08 0.39 -0.75 4.58 4.18 1hfbB1 CYS 76 HB2 -0.03 0.07 0.00 -0.04 2.97 2.96 1hfbB1 CYS 76 HB3 0.01 -0.02 0.08 -0.04 2.97 3.00 1hfbB1 SER 77 H 0.03 0.18 -0.15 -0.55 8.46 7.97 1hfbB1 SER 77 HA 0.15 0.21 0.45 -0.75 4.49 4.54 1hfbB1 SER 77 HB2 0.27 0.04 -0.10 -0.04 3.95 4.12 1hfbB1 SER 77 HB3 0.21 0.06 -0.32 -0.04 3.93 3.84 1hfbB1 ILE 78 H 0.17 0.56 0.14 -0.55 8.25 8.56 1hfbB1 ILE 78 HA -0.04 0.10 0.92 -0.75 4.18 4.41 1hfbB1 ILE 78 HB 0.11 0.05 -0.01 -0.04 1.89 2.00 1hfbB1 ILE 78 HG12 0.07 -0.07 -0.25 -0.04 1.49 1.20 1hfbB1 ILE 78 HG13 0.08 0.06 -0.10 -0.04 1.21 1.22 1hfbB1 ILE 78 HG23 0.01 0.00 -0.21 -0.04 0.93 0.69 1hfbB1 ILE 78 HD13 -0.08 0.05 -0.01 -0.04 0.88 0.79 1hfbB1 HIS 79 H -0.39 0.00 0.16 -0.55 8.41 7.63 1hfbB1 HIS 79 HA 0.28 0.20 0.76 -0.75 4.63 5.12 1hfbB1 HIS 79 HB2 -0.19 0.09 0.05 -0.04 3.26 3.17 1hfbB1 HIS 79 HB3 -0.01 -0.04 -0.22 -0.04 3.20 2.89 1hfbB1 HIS 79 HD2 -0.07 -0.16 -0.07 -0.04 6.97 6.63 1hfbB1 HIS 79 HE1 -0.09 -0.00 -0.04 -0.04 7.75 7.57 1hfbB1 ASP 80 H -0.37 -0.02 0.13 -0.55 8.40 7.58 1hfbB1 ASP 80 HA 0.03 0.25 0.90 -0.75 4.63 5.06 1hfbB1 ASP 80 HB2 -0.12 0.18 -0.03 -0.04 2.71 2.70 1hfbB1 ASP 80 HB3 -0.32 -0.06 0.20 -0.04 2.70 2.48 1hfbB1 LEU 81 H 0.03 0.29 0.10 -0.55 8.37 8.24 1hfbB1 LEU 81 HA 0.02 0.15 0.52 -0.75 4.35 4.28 1hfbB1 LEU 81 HB2 0.04 0.00 0.10 -0.04 1.64 1.74 1hfbB1 LEU 81 HB3 0.04 0.09 -0.04 -0.04 1.64 1.69 1hfbB1 LEU 81 HG 0.05 0.03 -0.02 -0.04 1.64 1.66 1hfbB1 LEU 81 HD13 0.05 -0.02 -0.19 -0.04 0.93 0.73 1hfbB1 LEU 81 HD23 0.04 0.07 -0.02 -0.04 0.89 0.94 1hfbB1 GLU 82 H 0.05 0.08 -0.03 -0.55 8.60 8.16 1hfbB1 GLU 82 HA 0.05 0.21 0.54 -0.75 4.29 4.34 1hfbB1 GLU 82 HB2 0.12 -0.08 0.12 -0.04 2.09 2.21 1hfbB1 GLU 82 HB3 0.08 0.07 0.01 -0.04 1.99 2.12 1hfbB1 GLU 82 HG2 0.04 0.06 0.01 -0.04 2.34 2.40 1hfbB1 GLU 82 HG3 0.05 -0.02 0.06 -0.04 2.34 2.39 1hfbB1 ALA 83 H 0.08 0.04 -0.14 -0.55 8.40 7.84 1hfbB1 ALA 83 HA 0.11 0.10 0.43 -0.75 4.34 4.22 1hfbB1 ALA 83 HB3 -0.31 0.02 0.12 -0.04 1.41 1.20 1hfbB1 ALA 84 H -0.05 0.38 -0.25 -0.55 8.40 7.93 1hfbB1 ALA 84 HA -0.05 0.01 0.38 -0.75 4.34 3.93 1hfbB1 ALA 84 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 1hfbB1 GLN 85 H 0.03 0.25 -0.56 -0.55 8.47 7.64 1hfbB1 GLN 85 HA 0.03 0.12 0.50 -0.75 4.36 4.25 1hfbB1 GLN 85 HB2 0.03 0.12 0.16 -0.04 2.15 2.42 1hfbB1 GLN 85 HB3 0.03 0.04 0.17 -0.04 2.02 2.22 1hfbB1 GLN 85 HG2 0.01 -0.01 -0.00 -0.04 2.40 2.36 1hfbB1 GLN 85 HG3 0.00 -0.04 -0.10 -0.04 2.39 2.22 1hfbB1 GLN 85 HE21 0.01 0.20 -0.07 -0.04 6.97 7.06 1hfbB1 GLN 85 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.61 1hfbB1 GLU 86 H 0.04 0.43 -0.01 -0.55 8.60 8.52 1hfbB1 GLU 86 HA -0.03 0.06 0.42 -0.75 4.29 3.99 1hfbB1 GLU 86 HB2 0.08 0.04 0.16 -0.04 2.09 2.33 1hfbB1 GLU 86 HB3 0.05 0.02 0.16 -0.04 1.99 2.18 1hfbB1 GLU 86 HG2 -0.10 -0.03 -0.05 -0.04 2.34 2.12 1hfbB1 GLU 86 HG3 -0.02 0.02 0.06 -0.04 2.34 2.35 1hfbB1 TYR 87 H 0.07 0.50 -0.12 -0.55 8.29 8.19 1hfbB1 TYR 87 HA -0.31 -0.02 0.39 -0.75 4.56 3.87 1hfbB1 TYR 87 HB2 -0.10 -0.09 0.07 -0.04 3.06 2.90 1hfbB1 TYR 87 HB3 -0.07 0.13 0.08 -0.04 2.98 3.08 1hfbB1 TYR 87 HD2 0.01 -0.00 -0.36 -0.04 7.15 6.76 1hfbB1 TYR 87 HE2 0.20 0.08 -0.29 -0.04 6.85 6.80 1hfbB1 ALA 88 H 0.08 0.36 -0.38 -0.55 8.40 7.91 1hfbB1 ALA 88 HA 0.09 0.02 0.39 -0.75 4.34 4.09 1hfbB1 ALA 88 HB3 0.04 0.07 0.14 -0.04 1.41 1.62 1hfbB1 LEU 89 H -0.07 0.48 -0.15 -0.55 8.37 8.08 1hfbB1 LEU 89 HA -0.07 0.08 0.42 -0.75 4.35 4.03 1hfbB1 LEU 89 HB2 -0.11 0.13 0.22 -0.04 1.64 1.84 1hfbB1 LEU 89 HB3 -0.10 -0.06 0.01 -0.04 1.64 1.46 1hfbB1 LEU 89 HG -0.04 -0.07 0.03 -0.04 1.64 1.52 1hfbB1 LEU 89 HD13 -0.03 0.00 0.03 -0.04 0.93 0.89 1hfbB1 LEU 89 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.84 1hfbB1 ARG 90 H -0.36 0.47 -0.08 -0.55 8.46 7.94 1hfbB1 ARG 90 HA -0.32 0.02 0.45 -0.75 4.34 3.73 1hfbB1 ARG 90 HB2 -1.32 0.08 0.15 -0.04 1.90 0.77 1hfbB1 ARG 90 HB3 -1.88 -0.06 -0.01 -0.04 1.80 -0.19 1hfbB1 ARG 90 HG2 -0.52 -0.02 0.03 -0.04 1.67 1.12 1hfbB1 ARG 90 HG3 -0.49 0.15 0.06 -0.04 1.67 1.34 1hfbB1 ARG 90 HD2 -1.19 -0.03 -0.01 -0.04 3.22 1.95 1hfbB1 ARG 90 HD3 -1.63 -0.04 -0.01 -0.04 3.22 1.50 1hfbB1 LEU 91 H -0.42 0.70 -0.11 -0.55 8.37 8.00 1hfbB1 LEU 91 HA 0.32 -0.04 0.41 -0.75 4.35 4.28 1hfbB1 LEU 91 HB2 -0.15 -0.06 0.02 -0.04 1.64 1.41 1hfbB1 LEU 91 HB3 -0.01 0.12 0.06 -0.04 1.64 1.78 1hfbB1 LEU 91 HG 0.08 0.05 -0.23 -0.04 1.64 1.50 1hfbB1 LEU 91 HD13 0.15 -0.04 -0.04 -0.04 0.93 0.96 1hfbB1 LEU 91 HD23 0.23 -0.01 -0.12 -0.04 0.89 0.94 1hfbB1 LYS 92 H -0.06 0.55 -0.25 -0.55 8.42 8.10 1hfbB1 LYS 92 HA 0.01 0.07 0.46 -0.75 4.32 4.11 1hfbB1 LYS 92 HB2 -0.01 0.03 0.06 -0.04 1.87 1.91 1hfbB1 LYS 92 HB3 -0.03 0.05 0.17 -0.04 1.79 1.94 1hfbB1 LYS 92 HG2 -0.01 0.09 -0.01 -0.04 1.46 1.49 1hfbB1 LYS 92 HG3 -0.01 -0.08 -0.19 -0.04 1.46 1.14 1hfbB1 LYS 92 HD2 0.00 -0.11 0.09 -0.04 1.69 1.64 1hfbB1 LYS 92 HD3 -0.00 0.04 -0.18 -0.04 1.68 1.50 1hfbB1 LYS 92 HE2 -0.00 0.16 0.06 -0.04 2.99 3.16 1hfbB1 LYS 92 HE3 -0.00 -0.12 0.01 -0.04 2.99 2.84 1hfbB1 LYS 93 H -0.03 0.43 -0.17 -0.55 8.42 8.09 1hfbB1 LYS 93 HA 0.00 0.07 0.45 -0.75 4.32 4.10 1hfbB1 LYS 93 HB2 0.01 -0.06 0.04 -0.04 1.87 1.82 1hfbB1 LYS 93 HB3 -0.02 0.04 0.13 -0.04 1.79 1.89 1hfbB1 LYS 93 HG2 -0.06 0.11 0.32 -0.04 1.46 1.80 1hfbB1 LYS 93 HG3 0.09 -0.21 0.20 -0.04 1.46 1.50 1hfbB1 LYS 93 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 1hfbB1 LYS 93 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.62 1hfbB1 LYS 93 HE2 0.08 -0.06 0.01 -0.04 2.99 2.98 1hfbB1 LYS 93 HE3 -0.13 -0.07 0.08 -0.04 2.99 2.83 1hfbB1 LEU 94 H 0.12 0.50 -0.02 -0.55 8.37 8.42 1hfbB1 LEU 94 HA 0.07 -0.01 0.36 -0.75 4.35 4.01 1hfbB1 LEU 94 HB2 0.30 -0.01 0.10 -0.04 1.64 1.99 1hfbB1 LEU 94 HB3 0.20 0.09 0.08 -0.04 1.64 1.97 1hfbB1 LEU 94 HG 0.01 0.03 -0.22 -0.04 1.64 1.41 1hfbB1 LEU 94 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 1hfbB1 LEU 94 HD23 -0.16 -0.01 -0.06 -0.04 0.89 0.62 1hfbB1 SER 95 H 0.06 0.60 -0.31 -0.55 8.46 8.26 1hfbB1 SER 95 HA 0.01 -0.05 0.31 -0.75 4.49 4.01 1hfbB1 SER 95 HB2 0.03 -0.02 0.10 -0.04 3.95 4.02 1hfbB1 SER 95 HB3 0.02 0.14 0.18 -0.04 3.93 4.23 1hfbB1 ASP 96 H 0.02 0.45 -0.33 -0.55 8.40 7.99 1hfbB1 ASP 96 HA 0.00 0.01 0.44 -0.75 4.63 4.33 1hfbB1 ASP 96 HB2 0.01 0.23 0.32 -0.04 2.71 3.23 1hfbB1 ASP 96 HB3 0.01 -0.11 0.01 -0.04 2.70 2.57 1hfbB1 GLU 97 H 0.02 0.41 -0.15 -0.55 8.60 8.33 1hfbB1 GLU 97 HA 0.01 0.04 0.53 -0.75 4.29 4.11 1hfbB1 GLU 97 HB2 0.02 -0.02 0.09 -0.04 2.09 2.14 1hfbB1 GLU 97 HB3 0.02 0.09 0.13 -0.04 1.99 2.18 1hfbB1 GLU 97 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 1hfbB1 GLU 97 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 1hfbB1 LEU 98 H 0.01 0.51 -0.12 -0.55 8.37 8.22 1hfbB1 LEU 98 HA -0.01 0.14 0.89 -0.75 4.35 4.62 1hfbB1 LEU 98 HB2 -0.01 0.08 0.01 -0.04 1.64 1.68 1hfbB1 LEU 98 HB3 -0.01 -0.10 0.16 -0.04 1.64 1.64 1hfbB1 LEU 98 HG -0.00 0.08 -0.07 -0.04 1.64 1.61 1hfbB1 LEU 98 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1hfbB1 LEU 98 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 1hfbB1 LYS 99 H -0.00 0.32 -0.25 -0.55 8.42 7.93 1hfbB1 LYS 99 HA -0.01 0.25 0.46 -0.75 4.32 4.26 1hfbB1 LYS 99 HB2 -0.00 -0.06 0.10 -0.04 1.87 1.86 1hfbB1 LYS 99 HB3 -0.00 0.08 0.17 -0.04 1.79 1.99 1hfbB1 LYS 99 HG2 -0.00 0.41 0.11 -0.04 1.46 1.94 1hfbB1 LYS 99 HG3 -0.00 -0.10 -0.07 -0.04 1.46 1.24 1hfbB1 LYS 99 HD2 -0.00 -0.03 0.09 -0.04 1.69 1.70 1hfbB1 LYS 99 HD3 -0.00 -0.03 0.06 -0.04 1.68 1.67 1hfbB1 LYS 99 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.86 1hfbB1 LYS 99 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1hfbB1 GLY 100 H -0.01 0.05 -0.59 -0.55 8.43 7.34 1hfbB1 GLY 100 HA2 -0.01 0.08 0.42 -0.51 4.01 3.99 1hfbB1 GLY 100 HA3 -0.01 -0.03 0.25 -0.51 4.01 3.71 1hfbB1 ASP 101 H -0.01 0.41 -0.03 -0.55 8.40 8.22 1hfbB1 ASP 101 HA -0.01 0.22 0.92 -0.75 4.63 5.01 1hfbB1 ASP 101 HB2 -0.01 -0.06 0.09 -0.04 2.71 2.68 1hfbB1 ASP 101 HB3 -0.01 0.03 0.14 -0.04 2.70 2.82 1hfbB1 LEU 102 H -0.02 0.47 0.16 -0.55 8.37 8.44 1hfbB1 LEU 102 HA -0.03 0.26 1.05 -0.75 4.35 4.88 1hfbB1 LEU 102 HB2 -0.02 -0.02 -0.07 -0.04 1.64 1.49 1hfbB1 LEU 102 HB3 -0.03 -0.02 -0.10 -0.04 1.64 1.44 1hfbB1 LEU 102 HG -0.02 -0.09 -0.19 -0.04 1.64 1.30 1hfbB1 LEU 102 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 1hfbB1 LEU 102 HD23 -0.03 0.03 -0.26 -0.04 0.89 0.59 1hfbB1 SER 103 H -0.04 0.69 0.19 -0.55 8.46 8.75 1hfbB1 SER 103 HA -0.02 0.17 0.83 -0.75 4.49 4.72 1hfbB1 SER 103 HB2 -0.03 0.04 -0.13 -0.04 3.95 3.79 1hfbB1 SER 103 HB3 -0.05 -0.05 0.06 -0.04 3.93 3.86 1hfbB1 ILE 104 H -0.02 0.22 0.02 -0.55 8.25 7.92 1hfbB1 ILE 104 HA -0.04 0.22 1.00 -0.75 4.18 4.60 1hfbB1 ILE 104 HB 0.00 0.02 0.06 -0.04 1.89 1.94 1hfbB1 ILE 104 HG12 -0.03 -0.03 -0.14 -0.04 1.49 1.26 1hfbB1 ILE 104 HG13 -0.02 -0.05 -0.34 -0.04 1.21 0.76 1hfbB1 ILE 104 HG23 0.03 -0.02 -0.24 -0.04 0.93 0.66 1hfbB1 ILE 104 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.70 1hfbB1 ILE 105 H -0.03 0.85 0.42 -0.55 8.25 8.94 1hfbB1 ILE 105 HA -0.01 0.27 0.76 -0.75 4.18 4.45 1hfbB1 ILE 105 HB -0.06 -0.04 -0.05 -0.04 1.89 1.69 1hfbB1 ILE 105 HG12 -0.01 0.02 -0.20 -0.04 1.49 1.27 1hfbB1 ILE 105 HG13 -0.03 0.00 -0.48 -0.04 1.21 0.66 1hfbB1 ILE 105 HG23 0.03 -0.02 -0.58 -0.04 0.93 0.33 1hfbB1 ILE 105 HD13 0.01 0.01 -0.25 -0.04 0.88 0.61 1hfbB1 MET 106 H 0.01 0.70 0.21 -0.55 8.47 8.85 1hfbB1 MET 106 HA 0.08 0.37 0.75 -0.75 4.52 4.97 1hfbB1 MET 106 HB2 0.09 0.01 0.03 -0.04 2.15 2.24 1hfbB1 MET 106 HB3 0.02 0.02 0.05 -0.04 2.03 2.08 1hfbB1 MET 106 HG2 0.03 0.06 -0.37 -0.04 2.63 2.31 1hfbB1 MET 106 HG3 0.16 0.03 0.14 -0.04 2.56 2.84 1hfbB1 MET 106 HE3 -0.02 -0.01 0.00 -0.04 2.10 2.03 1hfbB1 ARG 107 H 0.03 0.34 -0.27 -0.55 8.46 8.01 1hfbB1 ARG 107 HA 0.23 0.10 0.41 -0.75 4.34 4.33 1hfbB1 ARG 107 HB2 -0.08 -0.14 -0.14 -0.04 1.90 1.50 1hfbB1 ARG 107 HB3 -0.21 0.05 -0.21 -0.04 1.80 1.38 1hfbB1 ARG 107 HG2 0.00 -0.04 -0.22 -0.04 1.67 1.37 1hfbB1 ARG 107 HG3 -0.01 0.00 -0.46 -0.04 1.67 1.16 1hfbB1 ARG 107 HD2 -0.14 -0.08 -0.21 -0.04 3.22 2.75 1hfbB1 ARG 107 HD3 -0.14 0.12 -0.04 -0.04 3.22 3.12 1hfbB1 ALA 108 H 0.22 0.84 0.19 -0.55 8.40 9.11 1hfbB1 ALA 108 HA 0.10 0.09 0.66 -0.75 4.34 4.44 1hfbB1 ALA 108 HB3 -0.06 0.01 -0.01 -0.04 1.41 1.31 1hfbB1 TYR 109 H 0.35 0.25 -0.25 -0.55 8.29 8.09 1hfbB1 TYR 109 HA 0.08 -0.04 0.69 -0.75 4.56 4.54 1hfbB1 TYR 109 HB2 0.04 0.15 0.03 -0.04 3.06 3.24 1hfbB1 TYR 109 HB3 0.02 0.01 0.03 -0.04 2.98 3.00 1hfbB1 TYR 109 HD2 0.04 -0.03 -0.05 -0.04 7.15 7.07 1hfbB1 TYR 109 HE2 0.08 0.03 -0.21 -0.04 6.85 6.71 1hfbB1 LEU 110 H 0.03 0.15 0.32 -0.55 8.37 8.33 1hfbB1 LEU 110 HA -0.00 0.11 0.83 -0.75 4.35 4.52 1hfbB1 LEU 110 HB2 -0.05 0.07 0.14 -0.04 1.64 1.76 1hfbB1 LEU 110 HB3 -0.11 -0.13 0.06 -0.04 1.64 1.42 1hfbB1 LEU 110 HG -0.14 -0.06 0.02 -0.04 1.64 1.42 1hfbB1 LEU 110 HD13 0.16 0.09 -0.19 -0.04 0.93 0.95 1hfbB1 LEU 110 HD23 -0.49 0.03 -0.05 -0.04 0.89 0.34 1hfbB1 GLU 111 H -0.05 0.13 0.16 -0.55 8.60 8.29 1hfbB1 GLU 111 HA -0.19 0.41 1.07 -0.75 4.29 4.83 1hfbB1 GLU 111 HB2 -0.08 -0.01 0.11 -0.04 2.09 2.08 1hfbB1 GLU 111 HB3 -0.09 0.05 0.08 -0.04 1.99 1.98 1hfbB1 GLU 111 HG2 -0.12 0.07 -0.29 -0.04 2.34 1.96 1hfbB1 GLU 111 HG3 -0.09 -0.10 -0.10 -0.04 2.34 2.01 1hfbB1 LYS 112 H -0.17 0.78 0.19 -0.55 8.42 8.67 1hfbB1 LYS 112 HA 0.02 0.20 0.94 -0.75 4.32 4.73 1hfbB1 LYS 112 HB2 -0.05 0.06 -0.04 -0.04 1.87 1.79 1hfbB1 LYS 112 HB3 0.05 0.04 -0.12 -0.04 1.79 1.72 1hfbB1 LYS 112 HG2 -0.12 -0.11 -0.50 -0.04 1.46 0.69 1hfbB1 LYS 112 HG3 0.09 -0.05 -0.24 -0.04 1.46 1.22 1hfbB1 LYS 112 HD2 0.12 0.19 -0.25 -0.04 1.69 1.71 1hfbB1 LYS 112 HD3 0.14 0.05 -0.15 -0.04 1.68 1.68 1hfbB1 LYS 112 HE2 0.13 -0.14 -0.13 -0.04 2.99 2.80 1hfbB1 LYS 112 HE3 0.10 0.03 -0.03 -0.04 2.99 3.05 1hfbB1 PRO 113 HA -0.02 0.06 0.51 -0.51 4.44 4.48 1hfbB1 PRO 113 HB2 -0.02 0.08 -0.05 -0.04 2.28 2.24 1hfbB1 PRO 113 HB3 -0.03 0.01 0.02 -0.04 2.02 1.97 1hfbB1 PRO 113 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 1hfbB1 PRO 113 HG3 -0.02 -0.07 0.05 -0.04 2.03 1.95 1hfbB1 PRO 113 HD2 0.04 0.10 0.21 -0.04 3.68 3.99 1hfbB1 PRO 113 HD3 0.00 0.14 0.09 -0.04 3.65 3.85 1hfbB1 ARG 114 H 0.00 0.15 0.11 -0.55 8.46 8.17 1hfbB1 ARG 114 HA 0.04 0.12 0.59 -0.75 4.34 4.33 1hfbB1 ARG 114 HB2 0.02 0.12 -0.14 -0.04 1.90 1.86 1hfbB1 ARG 114 HB3 0.03 -0.20 -0.43 -0.04 1.80 1.17 1hfbB1 ARG 114 HG2 0.03 0.13 -0.26 -0.04 1.67 1.52 1hfbB1 ARG 114 HG3 0.05 -0.01 -0.31 -0.04 1.67 1.36 1hfbB1 ARG 114 HD2 0.07 0.04 -0.39 -0.04 3.22 2.90 1hfbB1 ARG 114 HD3 0.06 -0.00 -0.19 -0.04 3.22 3.04 1hfbB1 THR 115 H 0.03 0.13 0.07 -0.55 8.28 7.97 1hfbB1 THR 115 HA 0.02 0.10 0.49 -0.75 4.39 4.24 1hfbB1 THR 115 HB 0.02 0.04 0.05 -0.04 4.32 4.39 1hfbB1 THR 115 HG23 0.03 0.00 0.02 -0.04 1.22 1.23 1hfbB1 THR 116 H 0.03 -0.06 -0.18 -0.55 8.28 7.52 1hfbB1 THR 116 HA 0.01 0.21 0.62 -0.75 4.39 4.48 1hfbB1 THR 116 HB 0.02 0.04 0.04 -0.04 4.32 4.37 1hfbB1 THR 116 HG23 0.01 0.00 -0.15 -0.04 1.22 1.04 1hfbB1 VAL 117 H 0.03 0.20 0.17 -0.55 8.24 8.09 1hfbB1 VAL 117 HA 0.04 0.23 0.86 -0.75 4.13 4.50 1hfbB1 VAL 117 HB 0.05 -0.01 0.05 -0.04 2.12 2.17 1hfbB1 VAL 117 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 1hfbB1 VAL 117 HG23 0.04 -0.00 -0.04 -0.04 0.95 0.90 1hfbB1 GLY 118 H 0.09 0.28 0.16 -0.55 8.43 8.41 1hfbB1 GLY 118 HA2 0.12 0.04 0.30 -0.51 4.01 3.96 1hfbB1 GLY 118 HA3 0.11 0.16 0.58 -0.51 4.01 4.35 1hfbB1 TRP 119 H 0.29 0.17 0.11 -0.55 7.97 8.00 1hfbB1 TRP 119 HA 0.04 -0.02 0.43 -0.75 4.62 4.30 1hfbB1 TRP 119 HB2 -0.01 0.07 0.14 -0.04 3.23 3.39 1hfbB1 TRP 119 HB3 0.01 0.04 0.09 -0.04 3.23 3.33 1hfbB1 TRP 119 HD1 -0.06 -0.07 0.07 -0.04 7.22 7.12 1hfbB1 TRP 119 HE1 -0.04 0.37 0.09 -0.04 10.20 10.57 1hfbB1 TRP 119 HE3 0.02 0.03 -0.20 -0.04 7.59 7.41 1hfbB1 TRP 119 HZ2 0.04 0.10 -0.29 -0.04 7.44 7.24 1hfbB1 TRP 119 HZ3 0.07 -0.06 -0.28 -0.04 7.13 6.82 1hfbB1 TRP 119 HH2 0.11 0.14 -0.33 -0.04 7.19 7.06 1hfbB1 LYS 120 H -0.24 0.09 0.21 -0.55 8.42 7.93 1hfbB1 LYS 120 HA -0.16 0.38 0.82 -0.75 4.32 4.60 1hfbB1 LYS 120 HB2 -0.15 -0.08 0.10 -0.04 1.87 1.69 1hfbB1 LYS 120 HB3 -0.13 -0.05 0.20 -0.04 1.79 1.77 1hfbB1 LYS 120 HG2 -0.02 0.08 0.01 -0.04 1.46 1.49 1hfbB1 LYS 120 HG3 0.01 0.08 0.10 -0.04 1.46 1.61 1hfbB1 LYS 120 HD2 -0.02 -0.06 0.04 -0.04 1.69 1.60 1hfbB1 LYS 120 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 1hfbB1 LYS 120 HE2 0.00 0.03 0.04 -0.04 2.99 3.03 1hfbB1 LYS 120 HE3 0.03 -0.00 0.04 -0.04 2.99 3.02 1hfbB1 GLY 121 H -2.11 0.07 -0.16 -0.55 8.43 5.68 1hfbB1 GLY 121 HA2 -1.70 0.07 0.12 -0.51 4.01 1.98 1hfbB1 GLY 121 HA3 -0.64 0.40 0.94 -0.51 4.01 4.20 1hfbB1 LEU 122 H -0.27 0.25 0.21 -0.55 8.37 8.02 1hfbB1 LEU 122 HA 0.24 0.09 0.37 -0.75 4.35 4.29 1hfbB1 LEU 122 HB2 0.16 0.29 0.20 -0.04 1.64 2.24 1hfbB1 LEU 122 HB3 -0.01 -0.05 0.17 -0.04 1.64 1.71 1hfbB1 LEU 122 HG 0.03 0.03 -0.16 -0.04 1.64 1.50 1hfbB1 LEU 122 HD13 0.16 -0.02 0.01 -0.04 0.93 1.04 1hfbB1 LEU 122 HD23 0.04 -0.01 -0.21 -0.04 0.89 0.67 1hfbB1 ILE 123 H -0.15 0.27 -0.03 -0.55 8.25 7.78 1hfbB1 ILE 123 HA -0.09 0.06 0.27 -0.75 4.18 3.67 1hfbB1 ILE 123 HB -0.14 -0.04 0.04 -0.04 1.89 1.71 1hfbB1 ILE 123 HG12 -0.17 0.09 -0.15 -0.04 1.49 1.22 1hfbB1 ILE 123 HG13 -0.15 -0.03 0.02 -0.04 1.21 1.01 1hfbB1 ILE 123 HG23 -0.15 0.00 -0.21 -0.04 0.93 0.54 1hfbB1 ILE 123 HD13 -0.17 0.00 -0.06 -0.04 0.88 0.61 1hfbB1 ASN 124 H -0.16 0.10 -0.24 -0.55 8.53 7.68 1hfbB1 ASN 124 HA 0.00 0.08 0.30 -0.75 4.76 4.38 1hfbB1 ASN 124 HB2 -0.11 0.01 0.00 -0.04 2.88 2.75 1hfbB1 ASN 124 HB3 -0.14 -0.05 -0.05 -0.04 2.79 2.50 1hfbB1 ASN 124 HD21 -0.01 0.05 0.02 -0.04 7.03 7.05 1hfbB1 ASN 124 HD22 -0.03 -0.03 0.01 -0.04 7.74 7.65 1hfbB1 ASP 125 H -0.05 0.40 -0.44 -0.55 8.40 7.76 1hfbB1 ASP 125 HA 0.01 -0.00 0.69 -0.75 4.63 4.57 1hfbB1 ASP 125 HB2 -0.08 0.12 -0.25 -0.04 2.71 2.46 1hfbB1 ASP 125 HB3 0.27 0.08 0.15 -0.04 2.70 3.16 1hfbB1 PRO 126 HA 0.21 0.08 0.50 -0.51 4.44 4.71 1hfbB1 PRO 126 HB2 0.05 0.01 -0.05 -0.04 2.28 2.25 1hfbB1 PRO 126 HB3 0.05 0.15 0.13 -0.04 2.02 2.32 1hfbB1 PRO 126 HG2 0.03 -0.16 0.04 -0.04 2.03 1.91 1hfbB1 PRO 126 HG3 0.02 0.11 -0.02 -0.04 2.03 2.10 1hfbB1 PRO 126 HD2 0.04 -0.11 -0.13 -0.04 3.68 3.44 1hfbB1 PRO 126 HD3 0.02 0.44 -0.12 -0.04 3.65 3.95 1hfbB1 ASP 127 H 0.04 -0.04 -0.30 -0.55 8.40 7.55 1hfbB1 ASP 127 HA 0.01 0.23 0.60 -0.75 4.63 4.71 1hfbB1 ASP 127 HB2 -0.03 -0.21 0.00 -0.04 2.71 2.43 1hfbB1 ASP 127 HB3 -0.03 0.10 0.09 -0.04 2.70 2.83 1hfbB1 VAL 128 H 0.14 0.57 -0.34 -0.55 8.24 8.07 1hfbB1 VAL 128 HA 0.05 -0.03 0.35 -0.75 4.13 3.74 1hfbB1 VAL 128 HB -0.73 -0.05 0.18 -0.04 2.12 1.48 1hfbB1 VAL 128 HG13 -0.32 0.02 -0.08 -0.04 0.97 0.55 1hfbB1 VAL 128 HG23 -0.24 0.01 -0.25 -0.04 0.95 0.42 1hfbB1 ASN 129 H -0.10 -0.19 -0.43 -0.55 8.53 7.27 1hfbB1 ASN 129 HA -0.10 0.28 0.86 -0.75 4.76 5.04 1hfbB1 ASN 129 HB2 -0.06 0.03 0.14 -0.04 2.88 2.95 1hfbB1 ASN 129 HB3 -0.08 0.18 -0.06 -0.04 2.79 2.78 1hfbB1 ASN 129 HD21 -0.03 -0.06 -0.02 -0.04 7.03 6.88 1hfbB1 ASN 129 HD22 -0.04 0.08 -0.01 -0.04 7.74 7.73 1hfbB1 ASN 130 H -0.25 0.03 -0.06 -0.55 8.53 7.71 1hfbB1 ASN 130 HA -0.93 -0.03 0.28 -0.75 4.76 3.33 1hfbB1 ASN 130 HB2 -0.04 0.30 -0.07 -0.04 2.88 3.03 1hfbB1 ASN 130 HB3 0.08 0.03 0.20 -0.04 2.79 3.06 1hfbB1 ASN 130 HD21 0.02 -0.00 -0.10 -0.04 7.03 6.91 1hfbB1 ASN 130 HD22 -0.01 0.10 -0.19 -0.04 7.74 7.60 1hfbB1 THR 131 H -0.30 -0.19 -0.15 -0.55 8.28 7.09 1hfbB1 THR 131 HA 0.02 0.30 0.76 -0.75 4.39 4.72 1hfbB1 THR 131 HB 0.00 0.05 0.02 -0.04 4.32 4.35 1hfbB1 THR 131 HG23 -0.03 0.06 -0.13 -0.04 1.22 1.08 1hfbB1 PHE 132 H -0.49 -0.19 0.05 -0.55 8.34 7.16 1hfbB1 PHE 132 HA 0.03 0.19 0.52 -0.75 4.62 4.61 1hfbB1 PHE 132 HB2 0.01 0.20 -0.10 -0.04 3.15 3.22 1hfbB1 PHE 132 HB3 -0.00 0.01 0.22 -0.04 3.06 3.25 1hfbB1 PHE 132 HD2 0.01 0.14 -0.26 -0.04 7.28 7.12 1hfbB1 PHE 132 HE2 0.03 0.06 -0.05 -0.04 7.38 7.37 1hfbB1 PHE 132 HZ 0.04 0.02 -0.04 -0.04 7.32 7.30 1hfbB1 ASN 133 H 0.03 -0.07 -0.13 -0.55 8.53 7.81 1hfbB1 ASN 133 HA 0.05 0.20 0.65 -0.75 4.76 4.91 1hfbB1 ASN 133 HB2 0.03 0.07 0.05 -0.04 2.88 2.99 1hfbB1 ASN 133 HB3 0.02 -0.06 0.21 -0.04 2.79 2.92 1hfbB1 ASN 133 HD21 0.02 0.06 0.01 -0.04 7.03 7.08 1hfbB1 ASN 133 HD22 0.02 0.04 0.02 -0.04 7.74 7.77 1hfbB1 ILE 134 H 0.05 0.51 0.21 -0.55 8.25 8.48 1hfbB1 ILE 134 HA -0.02 0.41 0.48 -0.75 4.18 4.30 1hfbB1 ILE 134 HB 0.00 0.04 0.16 -0.04 1.89 2.05 1hfbB1 ILE 134 HG12 -0.00 -0.08 -0.04 -0.04 1.49 1.33 1hfbB1 ILE 134 HG13 0.07 0.17 0.05 -0.04 1.21 1.46 1hfbB1 ILE 134 HG23 -0.08 -0.02 -0.13 -0.04 0.93 0.65 1hfbB1 ILE 134 HD13 0.00 -0.01 0.04 -0.04 0.88 0.88 1hfbB1 ASN 135 H -0.00 0.17 -0.05 -0.55 8.53 8.10 1hfbB1 ASN 135 HA -0.05 0.10 0.46 -0.75 4.76 4.52 1hfbB1 ASN 135 HB2 0.01 -0.02 0.11 -0.04 2.88 2.94 1hfbB1 ASN 135 HB3 0.01 0.05 -0.02 -0.04 2.79 2.79 1hfbB1 ASN 135 HD21 0.03 0.54 0.23 -0.04 7.03 7.79 1hfbB1 ASN 135 HD22 0.02 -0.05 0.09 -0.04 7.74 7.75 1hfbB1 LYS 136 H 0.00 0.10 -0.27 -0.55 8.42 7.69 1hfbB1 LYS 136 HA -0.00 0.09 0.49 -0.75 4.32 4.14 1hfbB1 LYS 136 HB2 0.01 -0.01 0.08 -0.04 1.87 1.91 1hfbB1 LYS 136 HB3 0.01 0.12 0.11 -0.04 1.79 1.99 1hfbB1 LYS 136 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.36 1hfbB1 LYS 136 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 1hfbB1 LYS 136 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 1hfbB1 LYS 136 HD3 0.02 -0.07 -0.03 -0.04 1.68 1.56 1hfbB1 LYS 136 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.91 1hfbB1 LYS 136 HE3 0.01 0.03 -0.02 -0.04 2.99 2.98 1hfbB1 GLY 137 H -0.02 0.38 -0.12 -0.55 8.43 8.13 1hfbB1 GLY 137 HA2 -0.01 0.03 0.49 -0.51 4.01 4.01 1hfbB1 GLY 137 HA3 -0.04 0.37 0.53 -0.51 4.01 4.36 1hfbB1 LEU 138 H -0.10 0.62 -0.14 -0.55 8.37 8.21 1hfbB1 LEU 138 HA -0.18 -0.03 0.47 -0.75 4.35 3.86 1hfbB1 LEU 138 HB2 -0.17 0.13 0.12 -0.04 1.64 1.69 1hfbB1 LEU 138 HB3 -0.27 0.00 0.02 -0.04 1.64 1.34 1hfbB1 LEU 138 HG -0.25 0.11 0.07 -0.04 1.64 1.54 1hfbB1 LEU 138 HD13 -0.58 -0.02 -0.06 -0.04 0.93 0.24 1hfbB1 LEU 138 HD23 -0.52 -0.03 -0.02 -0.04 0.89 0.28 1hfbB1 GLN 139 H -0.04 0.32 -0.27 -0.55 8.47 7.94 1hfbB1 GLN 139 HA -0.01 0.11 0.49 -0.75 4.36 4.20 1hfbB1 GLN 139 HB2 -0.00 0.04 0.13 -0.04 2.15 2.28 1hfbB1 GLN 139 HB3 0.01 0.01 0.03 -0.04 2.02 2.02 1hfbB1 GLN 139 HG2 0.01 -0.01 0.02 -0.04 2.40 2.38 1hfbB1 GLN 139 HG3 -0.01 0.42 0.18 -0.04 2.39 2.94 1hfbB1 GLN 139 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.88 1hfbB1 GLN 139 HE22 0.02 0.01 -0.03 -0.04 7.69 7.64 1hfbB1 SER 140 H -0.02 0.56 -0.12 -0.55 8.46 8.34 1hfbB1 SER 140 HA 0.01 0.03 0.38 -0.75 4.49 4.15 1hfbB1 SER 140 HB2 0.00 0.14 0.14 -0.04 3.95 4.18 1hfbB1 SER 140 HB3 0.02 -0.09 -0.04 -0.04 3.93 3.78 1hfbB1 ALA 141 H -0.08 0.52 -0.26 -0.55 8.40 8.04 1hfbB1 ALA 141 HA -0.12 -0.02 0.36 -0.75 4.34 3.80 1hfbB1 ALA 141 HB3 -0.28 0.01 0.06 -0.04 1.41 1.16 1hfbB1 ARG 142 H -0.13 0.59 -0.11 -0.55 8.46 8.27 1hfbB1 ARG 142 HA -0.14 0.01 0.37 -0.75 4.34 3.82 1hfbB1 ARG 142 HB2 -0.04 0.02 0.11 -0.04 1.90 1.95 1hfbB1 ARG 142 HB3 -0.01 0.04 0.12 -0.04 1.80 1.91 1hfbB1 ARG 142 HG2 0.03 0.03 -0.14 -0.04 1.67 1.55 1hfbB1 ARG 142 HG3 0.03 -0.09 0.06 -0.04 1.67 1.64 1hfbB1 ARG 142 HD2 0.05 0.17 0.05 -0.04 3.22 3.45 1hfbB1 ARG 142 HD3 0.04 -0.04 -0.08 -0.04 3.22 3.10 1hfbB1 GLN 143 H -0.01 0.62 -0.24 -0.55 8.47 8.29 1hfbB1 GLN 143 HA 0.04 0.06 0.39 -0.75 4.36 4.09 1hfbB1 GLN 143 HB2 0.02 0.13 0.12 -0.04 2.15 2.37 1hfbB1 GLN 143 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 1hfbB1 GLN 143 HG2 0.02 -0.05 -0.01 -0.04 2.40 2.32 1hfbB1 GLN 143 HG3 0.03 -0.06 -0.09 -0.04 2.39 2.23 1hfbB1 GLN 143 HE21 0.03 0.06 0.02 -0.04 6.97 7.04 1hfbB1 GLN 143 HE22 0.03 -0.09 0.06 -0.04 7.69 7.66 1hfbB1 LEU 144 H 0.04 0.55 -0.30 -0.55 8.37 8.11 1hfbB1 LEU 144 HA 0.09 -0.05 0.41 -0.75 4.35 4.04 1hfbB1 LEU 144 HB2 0.08 -0.05 0.09 -0.04 1.64 1.72 1hfbB1 LEU 144 HB3 0.12 0.29 0.26 -0.04 1.64 2.27 1hfbB1 LEU 144 HG 0.29 0.05 -0.29 -0.04 1.64 1.65 1hfbB1 LEU 144 HD13 0.08 -0.04 -0.04 -0.04 0.93 0.89 1hfbB1 LEU 144 HD23 0.19 -0.03 -0.11 -0.04 0.89 0.90 1hfbB1 PHE 145 H 0.30 0.66 -0.01 -0.55 8.34 8.74 1hfbB1 PHE 145 HA 0.01 -0.03 0.34 -0.75 4.62 4.19 1hfbB1 PHE 145 HB2 0.01 0.09 0.13 -0.04 3.15 3.34 1hfbB1 PHE 145 HB3 0.00 0.01 -0.04 -0.04 3.06 3.00 1hfbB1 PHE 145 HD2 -0.01 -0.02 -0.10 -0.04 7.28 7.12 1hfbB1 PHE 145 HE2 -0.03 -0.03 -0.12 -0.04 7.38 7.16 1hfbB1 PHE 145 HZ -0.05 -0.07 -0.06 -0.04 7.32 7.10 1hfbB1 VAL 146 H 0.14 0.52 -0.35 -0.55 8.24 8.00 1hfbB1 VAL 146 HA 0.07 0.00 0.52 -0.75 4.13 3.98 1hfbB1 VAL 146 HB 0.06 0.08 0.17 -0.04 2.12 2.39 1hfbB1 VAL 146 HG13 0.04 -0.04 -0.06 -0.04 0.97 0.86 1hfbB1 VAL 146 HG23 0.07 0.05 -0.08 -0.04 0.95 0.95 1hfbB1 ASN 147 H 0.07 0.74 0.04 -0.55 8.53 8.83 1hfbB1 ASN 147 HA 0.03 -0.04 0.36 -0.75 4.76 4.36 1hfbB1 ASN 147 HB2 0.06 0.15 0.27 -0.04 2.88 3.32 1hfbB1 ASN 147 HB3 0.04 -0.09 0.00 -0.04 2.79 2.70 1hfbB1 ASN 147 HD21 0.03 -0.07 -0.05 -0.04 7.03 6.90 1hfbB1 ASN 147 HD22 0.04 -0.08 -0.04 -0.04 7.74 7.62 1hfbB1 LEU 148 H 0.05 0.58 -0.17 -0.55 8.37 8.30 1hfbB1 LEU 148 HA 0.02 -0.00 0.47 -0.75 4.35 4.08 1hfbB1 LEU 148 HB2 -0.01 0.07 0.10 -0.04 1.64 1.76 1hfbB1 LEU 148 HB3 -0.03 0.13 -0.08 -0.04 1.64 1.62 1hfbB1 LEU 148 HG 0.02 -0.01 -0.04 -0.04 1.64 1.56 1hfbB1 LEU 148 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 1hfbB1 LEU 148 HD23 0.02 0.01 -0.15 -0.04 0.89 0.72 1hfbB1 THR 149 H -0.00 0.48 0.02 -0.55 8.28 8.23 1hfbB1 THR 149 HA -0.02 0.22 0.38 -0.75 4.39 4.22 1hfbB1 THR 149 HB -0.01 0.01 0.16 -0.04 4.32 4.44 1hfbB1 THR 149 HG23 -0.06 0.02 0.16 -0.04 1.22 1.30 1hfbB1 ASN 150 H 0.02 0.56 -0.47 -0.55 8.53 8.09 1hfbB1 ASN 150 HA 0.01 -0.11 0.32 -0.75 4.76 4.23 1hfbB1 ASN 150 HB2 0.02 0.05 0.09 -0.04 2.88 3.01 1hfbB1 ASN 150 HB3 0.02 0.18 0.04 -0.04 2.79 2.98 1hfbB1 ASN 150 HD21 0.01 -0.06 0.00 -0.04 7.03 6.94 1hfbB1 ASN 150 HD22 0.01 0.06 -0.05 -0.04 7.74 7.72 1hfbB1 ILE 151 H 0.01 0.49 -0.36 -0.55 8.25 7.84 1hfbB1 ILE 151 HA 0.00 0.10 0.76 -0.75 4.18 4.29 1hfbB1 ILE 151 HB -0.01 -0.06 0.16 -0.04 1.89 1.94 1hfbB1 ILE 151 HG12 0.00 0.34 0.21 -0.04 1.49 2.00 1hfbB1 ILE 151 HG13 -0.00 -0.06 -0.24 -0.04 1.21 0.86 1hfbB1 ILE 151 HG23 0.00 0.02 0.02 -0.04 0.93 0.94 1hfbB1 ILE 151 HD13 -0.01 -0.04 -0.09 -0.04 0.88 0.70 1hfbB1 GLY 152 H 0.00 0.38 -0.56 -0.55 8.43 7.70 1hfbB1 GLY 152 HA2 0.00 0.03 0.26 -0.51 4.01 3.79 1hfbB1 GLY 152 HA3 -0.00 0.06 0.53 -0.51 4.01 4.09 1hfbB1 LEU 153 H -0.00 0.22 -0.13 -0.55 8.37 7.91 1hfbB1 LEU 153 HA -0.00 0.27 0.99 -0.75 4.35 4.85 1hfbB1 LEU 153 HB2 0.00 -0.00 -0.10 -0.04 1.64 1.50 1hfbB1 LEU 153 HB3 0.00 -0.00 0.03 -0.04 1.64 1.62 1hfbB1 LEU 153 HG 0.01 0.09 -0.19 -0.04 1.64 1.51 1hfbB1 LEU 153 HD13 0.02 0.01 -0.07 -0.04 0.93 0.85 1hfbB1 LEU 153 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 1hfbB1 PRO 154 HA -0.05 0.06 0.43 -0.51 4.44 4.37 1hfbB1 PRO 154 HB2 -0.02 -0.00 0.06 -0.04 2.28 2.28 1hfbB1 PRO 154 HB3 -0.02 0.01 0.12 -0.04 2.02 2.09 1hfbB1 PRO 154 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 1hfbB1 PRO 154 HG3 -0.01 0.16 0.04 -0.04 2.03 2.19 1hfbB1 PRO 154 HD2 -0.01 0.20 0.30 -0.04 3.68 4.13 1hfbB1 PRO 154 HD3 -0.01 0.37 0.23 -0.04 3.65 4.20 1hfbB1 ILE 155 H -0.11 0.21 0.28 -0.55 8.25 8.08 1hfbB1 ILE 155 HA -0.06 0.24 1.04 -0.75 4.18 4.64 1hfbB1 ILE 155 HB -0.34 -0.05 0.07 -0.04 1.89 1.53 1hfbB1 ILE 155 HG12 -0.25 0.11 0.18 -0.04 1.49 1.48 1hfbB1 ILE 155 HG13 -0.43 -0.14 -0.09 -0.04 1.21 0.51 1hfbB1 ILE 155 HG23 -0.14 0.03 -0.22 -0.04 0.93 0.56 1hfbB1 ILE 155 HD13 -1.00 -0.01 -0.05 -0.04 0.88 -0.22 1hfbB1 GLY 156 H -0.02 0.60 0.32 -0.55 8.43 8.79 1hfbB1 GLY 156 HA2 -0.08 0.22 0.87 -0.51 4.01 4.51 1hfbB1 GLY 156 HA3 0.31 0.01 0.22 -0.51 4.01 4.04 1hfbB1 SER 157 H -0.21 0.59 0.30 -0.55 8.46 8.59 1hfbB1 SER 157 HA -0.65 0.02 0.54 -0.75 4.49 3.64 1hfbB1 SER 157 HB2 0.07 0.20 -0.27 -0.04 3.95 3.90 1hfbB1 SER 157 HB3 -0.04 0.02 -0.11 -0.04 3.93 3.76 1hfbB1 GLU 158 H -1.00 0.05 0.19 -0.55 8.60 7.29 1hfbB1 GLU 158 HA -0.35 0.20 0.83 -0.75 4.29 4.22 1hfbB1 GLU 158 HB2 -0.23 0.00 0.09 -0.04 2.09 1.91 1hfbB1 GLU 158 HB3 -0.20 0.00 0.20 -0.04 1.99 1.94 1hfbB1 GLU 158 HG2 -0.11 0.01 -0.40 -0.04 2.34 1.81 1hfbB1 GLU 158 HG3 -0.10 0.11 -0.11 -0.04 2.34 2.19 1hfbB1 MET 159 H -0.18 0.65 0.22 -0.55 8.47 8.61 1hfbB1 MET 159 HA -0.06 0.03 0.55 -0.75 4.52 4.28 1hfbB1 MET 159 HB2 -0.08 0.03 0.10 -0.04 2.15 2.16 1hfbB1 MET 159 HB3 -0.04 0.05 -0.01 -0.04 2.03 1.99 1hfbB1 MET 159 HG2 -0.14 -0.06 0.02 -0.04 2.63 2.41 1hfbB1 MET 159 HG3 -0.02 0.10 -0.09 -0.04 2.56 2.50 1hfbB1 MET 159 HE3 -0.10 0.03 -0.40 -0.04 2.10 1.60 1hfbB1 LEU 160 H -0.05 0.26 -0.00 -0.55 8.37 8.03 1hfbB1 LEU 160 HA 0.11 0.13 0.63 -0.75 4.35 4.47 1hfbB1 LEU 160 HB2 -0.03 0.01 -0.08 -0.04 1.64 1.49 1hfbB1 LEU 160 HB3 -0.04 -0.06 0.05 -0.04 1.64 1.56 1hfbB1 LEU 160 HG 0.00 -0.02 -0.26 -0.04 1.64 1.32 1hfbB1 LEU 160 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 1hfbB1 LEU 160 HD23 -0.04 -0.01 -0.24 -0.04 0.89 0.56 1hfbB1 ASP 161 H -0.02 0.03 0.07 -0.55 8.40 7.93 1hfbB1 ASP 161 HA -0.02 0.15 0.58 -0.75 4.63 4.59 1hfbB1 ASP 161 HB2 -0.04 0.05 0.10 -0.04 2.71 2.78 1hfbB1 ASP 161 HB3 -0.04 -0.03 0.11 -0.04 2.70 2.70 1hfbB1 THR 162 H -0.08 0.17 0.14 -0.55 8.28 7.96 1hfbB1 THR 162 HA -0.13 0.24 0.56 -0.75 4.39 4.31 1hfbB1 THR 162 HB -0.12 0.07 0.10 -0.04 4.32 4.34 1hfbB1 THR 162 HG23 -0.35 0.02 -0.08 -0.04 1.22 0.77 1hfbB1 ILE 163 H -0.01 -0.13 -0.23 -0.55 8.25 7.33 1hfbB1 ILE 163 HA 0.04 0.28 0.89 -0.75 4.18 4.64 1hfbB1 ILE 163 HB 0.03 -0.08 0.06 -0.04 1.89 1.86 1hfbB1 ILE 163 HG12 0.04 0.05 -0.07 -0.04 1.49 1.47 1hfbB1 ILE 163 HG13 0.01 -0.10 -0.17 -0.04 1.21 0.91 1hfbB1 ILE 163 HG23 0.15 0.02 -0.16 -0.04 0.93 0.90 1hfbB1 ILE 163 HD13 0.03 0.02 -0.04 -0.04 0.88 0.85 1hfbB1 SER 164 H 0.01 -0.04 -0.03 -0.55 8.46 7.86 1hfbB1 SER 164 HA 0.12 0.09 0.29 -0.75 4.49 4.24 1hfbB1 SER 164 HB2 -0.09 0.04 0.01 -0.04 3.95 3.86 1hfbB1 SER 164 HB3 -0.09 -0.02 0.07 -0.04 3.93 3.85 1hfbB1 PRO 165 HA 0.08 -0.00 0.36 -0.51 4.44 4.37 1hfbB1 PRO 165 HB2 0.04 0.13 -0.13 -0.04 2.28 2.27 1hfbB1 PRO 165 HB3 0.08 0.06 -0.03 -0.04 2.02 2.10 1hfbB1 PRO 165 HG2 -0.01 0.16 -0.09 -0.04 2.03 2.05 1hfbB1 PRO 165 HG3 0.02 -0.05 -0.06 -0.04 2.03 1.90 1hfbB1 PRO 165 HD2 0.02 0.09 -0.88 -0.04 3.68 2.87 1hfbB1 PRO 165 HD3 0.00 -0.05 -0.20 -0.04 3.65 3.36 1hfbB1 GLN 166 H 0.08 0.50 -0.35 -0.55 8.47 8.15 1hfbB1 GLN 166 HA -0.02 0.06 0.32 -0.75 4.36 3.96 1hfbB1 GLN 166 HB2 -0.04 0.14 0.05 -0.04 2.15 2.27 1hfbB1 GLN 166 HB3 -0.22 -0.09 -0.07 -0.04 2.02 1.60 1hfbB1 GLN 166 HG2 -0.00 0.02 0.06 -0.04 2.40 2.43 1hfbB1 GLN 166 HG3 -0.05 0.07 -0.07 -0.04 2.39 2.30 1hfbB1 GLN 166 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 1hfbB1 GLN 166 HE22 -0.00 0.04 -0.00 -0.04 7.69 7.68 1hfbB1 TYR 167 H 0.28 0.42 -0.40 -0.55 8.29 8.04 1hfbB1 TYR 167 HA -0.02 0.14 0.68 -0.75 4.56 4.60 1hfbB1 TYR 167 HB2 -0.07 0.08 0.06 -0.04 3.06 3.09 1hfbB1 TYR 167 HB3 -0.06 0.01 0.05 -0.04 2.98 2.94 1hfbB1 TYR 167 HD2 -0.03 0.03 -0.04 -0.04 7.15 7.07 1hfbB1 TYR 167 HE2 -0.01 0.07 -0.25 -0.04 6.85 6.61 1hfbB1 LEU 168 H 0.10 0.22 -0.14 -0.55 8.37 8.00 1hfbB1 LEU 168 HA 0.07 0.27 1.00 -0.75 4.35 4.94 1hfbB1 LEU 168 HB2 0.03 -0.02 -0.11 -0.04 1.64 1.50 1hfbB1 LEU 168 HB3 -0.02 0.00 -0.06 -0.04 1.64 1.52 1hfbB1 LEU 168 HG -0.04 -0.06 -0.42 -0.04 1.64 1.08 1hfbB1 LEU 168 HD13 -0.43 -0.03 -0.15 -0.04 0.93 0.29 1hfbB1 LEU 168 HD23 -0.34 0.07 -0.19 -0.04 0.89 0.40 1hfbB1 ALA 169 H 0.11 0.73 0.19 -0.55 8.40 8.88 1hfbB1 ALA 169 HA 0.20 -0.01 0.32 -0.75 4.34 4.09 1hfbB1 ALA 169 HB3 0.17 0.00 0.02 -0.04 1.41 1.57 1hfbB1 ASP 170 H 0.09 0.09 -0.43 -0.55 8.40 7.60 1hfbB1 ASP 170 HA 0.09 0.13 0.36 -0.75 4.63 4.46 1hfbB1 ASP 170 HB2 0.05 0.01 0.05 -0.04 2.71 2.79 1hfbB1 ASP 170 HB3 0.05 -0.03 0.03 -0.04 2.70 2.71 1hfbB1 LEU 171 H 0.12 0.53 -0.32 -0.55 8.37 8.15 1hfbB1 LEU 171 HA 0.03 0.19 0.78 -0.75 4.35 4.60 1hfbB1 LEU 171 HB2 0.29 0.03 -0.01 -0.04 1.64 1.91 1hfbB1 LEU 171 HB3 0.09 0.01 0.04 -0.04 1.64 1.74 1hfbB1 LEU 171 HG 0.10 -0.08 -0.24 -0.04 1.64 1.39 1hfbB1 LEU 171 HD13 0.17 -0.02 -0.14 -0.04 0.93 0.90 1hfbB1 LEU 171 HD23 0.06 0.02 -0.16 -0.04 0.89 0.78 1hfbB1 VAL 172 H -0.02 0.36 -0.18 -0.55 8.24 7.86 1hfbB1 VAL 172 HA -0.27 0.09 0.72 -0.75 4.13 3.92 1hfbB1 VAL 172 HB -0.52 0.11 0.01 -0.04 2.12 1.67 1hfbB1 VAL 172 HG13 -0.78 -0.03 -0.24 -0.04 0.97 -0.12 1hfbB1 VAL 172 HG23 0.03 -0.01 -0.24 -0.04 0.95 0.69 1hfbB1 SER 173 H -0.21 0.55 0.37 -0.55 8.46 8.62 1hfbB1 SER 173 HA -0.06 0.25 0.86 -0.75 4.49 4.79 1hfbB1 SER 173 HB2 -0.03 -0.00 0.07 -0.04 3.95 3.95 1hfbB1 SER 173 HB3 0.02 -0.01 -0.18 -0.04 3.93 3.71 1hfbB1 PHE 174 H -0.21 0.16 0.22 -0.55 8.34 7.96 1hfbB1 PHE 174 HA 0.05 0.36 0.76 -0.75 4.62 5.04 1hfbB1 PHE 174 HB2 0.05 0.14 -0.20 -0.04 3.15 3.09 1hfbB1 PHE 174 HB3 -0.03 -0.10 -0.14 -0.04 3.06 2.75 1hfbB1 PHE 174 HD2 0.15 -0.01 -0.23 -0.04 7.28 7.15 1hfbB1 PHE 174 HE2 0.08 -0.07 -0.27 -0.04 7.38 7.08 1hfbB1 PHE 174 HZ 0.01 -0.09 -0.20 -0.04 7.32 6.99 1hfbB1 GLY 175 H -0.39 0.80 0.22 -0.55 8.43 8.52 1hfbB1 GLY 175 HA2 -0.48 0.16 1.00 -0.51 4.01 4.18 1hfbB1 GLY 175 HA3 -0.02 0.03 0.26 -0.51 4.01 3.77 1hfbB1 ALA 176 H -0.46 0.44 0.35 -0.55 8.40 8.18 1hfbB1 ALA 176 HA -0.38 0.29 1.06 -0.75 4.34 4.55 1hfbB1 ALA 176 HB3 0.11 -0.03 -0.11 -0.04 1.41 1.34 1hfbB1 ILE 177 H -0.31 0.90 0.30 -0.55 8.25 8.59 1hfbB1 ILE 177 HA -0.16 0.11 0.83 -0.75 4.18 4.21 1hfbB1 ILE 177 HB -0.53 -0.00 0.12 -0.04 1.89 1.44 1hfbB1 ILE 177 HG12 -0.59 -0.02 -0.27 -0.04 1.49 0.56 1hfbB1 ILE 177 HG13 -0.89 0.09 -0.13 -0.04 1.21 0.24 1hfbB1 ILE 177 HG23 0.01 0.02 -0.24 -0.04 0.93 0.68 1hfbB1 ILE 177 HD13 -0.09 0.00 -0.07 -0.04 0.88 0.68 1hfbB1 GLY 178 H -0.11 0.16 0.01 -0.55 8.43 7.95 1hfbB1 GLY 178 HA2 -0.04 0.09 0.35 -0.51 4.01 3.89 1hfbB1 GLY 178 HA3 -0.07 0.01 0.29 -0.51 4.01 3.73 1hfbB1 ALA 179 H -0.04 0.16 0.15 -0.55 8.40 8.13 1hfbB1 ALA 179 HA 0.01 0.32 0.28 -0.75 4.34 4.20 1hfbB1 ALA 179 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.39 1hfbB1 ARG 180 H -0.05 0.06 -0.28 -0.55 8.46 7.65 1hfbB1 ARG 180 HA -0.03 0.11 0.56 -0.75 4.34 4.23 1hfbB1 ARG 180 HB2 -0.05 -0.01 -0.03 -0.04 1.90 1.77 1hfbB1 ARG 180 HB3 -0.04 0.08 0.10 -0.04 1.80 1.91 1hfbB1 ARG 180 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.63 1hfbB1 ARG 180 HG3 -0.02 -0.13 -0.04 -0.04 1.67 1.44 1hfbB1 ARG 180 HD2 -0.02 -0.02 -0.13 -0.04 3.22 3.01 1hfbB1 ARG 180 HD3 -0.01 0.13 -0.09 -0.04 3.22 3.21 1hfbB1 THR 181 H -0.10 0.46 -0.44 -0.55 8.28 7.65 1hfbB1 THR 181 HA -0.15 0.17 0.87 -0.75 4.39 4.52 1hfbB1 THR 181 HB -0.98 0.02 0.10 -0.04 4.32 3.42 1hfbB1 THR 181 HG23 -0.37 0.01 -0.11 -0.04 1.22 0.71 1hfbB1 THR 182 H -0.02 0.26 -0.05 -0.55 8.28 7.92 1hfbB1 THR 182 HA 0.24 0.09 0.33 -0.75 4.39 4.30 1hfbB1 THR 182 HB 0.04 -0.06 -0.00 -0.04 4.32 4.26 1hfbB1 THR 182 HG23 0.01 -0.01 -0.32 -0.04 1.22 0.87 1hfbB1 GLU 183 H -0.02 0.03 -0.39 -0.55 8.60 7.68 1hfbB1 GLU 183 HA -0.04 0.18 0.45 -0.75 4.29 4.13 1hfbB1 GLU 183 HB2 -0.02 -0.03 -0.02 -0.04 2.09 1.98 1hfbB1 GLU 183 HB3 -0.02 0.01 -0.07 -0.04 1.99 1.87 1hfbB1 GLU 183 HG2 -0.03 0.06 0.03 -0.04 2.34 2.35 1hfbB1 GLU 183 HG3 -0.02 -0.08 -0.03 -0.04 2.34 2.16 1hfbB1 SER 184 H -0.01 0.28 -0.46 -0.55 8.46 7.72 1hfbB1 SER 184 HA 0.00 0.04 0.50 -0.75 4.49 4.28 1hfbB1 SER 184 HB2 0.02 0.05 0.13 -0.04 3.95 4.10 1hfbB1 SER 184 HB3 0.06 0.24 0.20 -0.04 3.93 4.38 1hfbB1 GLN 185 H -0.02 0.17 0.23 -0.55 8.47 8.31 1hfbB1 GLN 185 HA -0.07 0.18 0.41 -0.75 4.36 4.12 1hfbB1 GLN 185 HB2 -0.04 0.08 0.15 -0.04 2.15 2.30 1hfbB1 GLN 185 HB3 -0.05 -0.05 0.13 -0.04 2.02 2.02 1hfbB1 GLN 185 HG2 -0.09 -0.01 -0.11 -0.04 2.40 2.14 1hfbB1 GLN 185 HG3 -0.10 0.04 0.06 -0.04 2.39 2.34 1hfbB1 GLN 185 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 1hfbB1 GLN 185 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 1hfbB1 LEU 186 H -0.04 0.06 -0.14 -0.55 8.37 7.70 1hfbB1 LEU 186 HA -0.25 0.12 0.35 -0.75 4.35 3.82 1hfbB1 LEU 186 HB2 -0.06 -0.01 0.03 -0.04 1.64 1.55 1hfbB1 LEU 186 HB3 -0.20 0.05 0.02 -0.04 1.64 1.46 1hfbB1 LEU 186 HG -0.03 -0.05 0.07 -0.04 1.64 1.58 1hfbB1 LEU 186 HD13 -0.04 0.01 0.02 -0.04 0.93 0.88 1hfbB1 LEU 186 HD23 -0.08 0.01 -0.01 -0.04 0.89 0.78 1hfbB1 HIS 187 H 0.12 0.11 -0.31 -0.55 8.41 7.78 1hfbB1 HIS 187 HA -0.11 0.07 0.50 -0.75 4.63 4.34 1hfbB1 HIS 187 HB2 -0.00 0.21 0.08 -0.04 3.26 3.51 1hfbB1 HIS 187 HB3 -0.01 0.01 -0.03 -0.04 3.20 3.13 1hfbB1 HIS 187 HD2 -0.08 0.21 0.06 -0.04 6.97 7.10 1hfbB1 HIS 187 HE1 -0.04 -0.05 0.02 -0.04 7.75 7.63 1hfbB1 ARG 188 H -0.02 0.29 -0.33 -0.55 8.46 7.84 1hfbB1 ARG 188 HA 0.19 0.08 0.45 -0.75 4.34 4.31 1hfbB1 ARG 188 HB2 -0.13 0.03 0.11 -0.04 1.90 1.86 1hfbB1 ARG 188 HB3 -0.08 0.01 -0.06 -0.04 1.80 1.62 1hfbB1 ARG 188 HG2 -0.12 -0.01 0.02 -0.04 1.67 1.52 1hfbB1 ARG 188 HG3 0.02 0.18 -0.07 -0.04 1.67 1.76 1hfbB1 ARG 188 HD2 -0.07 -0.10 -0.20 -0.04 3.22 2.81 1hfbB1 ARG 188 HD3 -0.10 -0.03 -0.05 -0.04 3.22 3.00 1hfbB1 GLU 189 H -0.32 0.46 -0.18 -0.55 8.60 8.02 1hfbB1 GLU 189 HA -0.54 0.11 0.32 -0.75 4.29 3.43 1hfbB1 GLU 189 HB2 -0.89 0.04 0.06 -0.04 2.09 1.27 1hfbB1 GLU 189 HB3 -1.23 -0.05 -0.11 -0.04 1.99 0.56 1hfbB1 GLU 189 HG2 -0.57 -0.00 -0.06 -0.04 2.34 1.67 1hfbB1 GLU 189 HG3 -0.41 0.39 0.07 -0.04 2.34 2.35 1hfbB1 LEU 190 H -0.35 0.47 -0.20 -0.55 8.37 7.73 1hfbB1 LEU 190 HA -0.16 -0.00 0.28 -0.75 4.35 3.72 1hfbB1 LEU 190 HB2 -0.28 -0.03 0.09 -0.04 1.64 1.38 1hfbB1 LEU 190 HB3 -0.19 0.09 0.13 -0.04 1.64 1.63 1hfbB1 LEU 190 HG -0.11 0.04 -0.37 -0.04 1.64 1.15 1hfbB1 LEU 190 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 1hfbB1 LEU 190 HD23 -0.15 -0.03 -0.14 -0.04 0.89 0.53 1hfbB1 ALA 191 H -0.07 0.49 -0.34 -0.55 8.40 7.94 1hfbB1 ALA 191 HA -0.12 -0.05 0.32 -0.75 4.34 3.74 1hfbB1 ALA 191 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 1hfbB1 SER 192 H 0.02 0.41 -0.25 -0.55 8.46 8.10 1hfbB1 SER 192 HA 0.08 0.14 0.44 -0.75 4.49 4.39 1hfbB1 SER 192 HB2 0.23 0.19 0.17 -0.04 3.95 4.49 1hfbB1 SER 192 HB3 0.26 0.03 0.19 -0.04 3.93 4.37 1hfbB1 GLY 193 H 0.02 0.42 -0.65 -0.55 8.43 7.67 1hfbB1 GLY 193 HA2 0.00 0.03 0.85 -0.51 4.01 4.38 1hfbB1 GLY 193 HA3 0.05 -0.08 0.25 -0.51 4.01 3.72 1hfbB1 LEU 194 H -0.14 0.50 -0.07 -0.55 8.37 8.12 1hfbB1 LEU 194 HA -0.30 -0.01 0.61 -0.75 4.35 3.89 1hfbB1 LEU 194 HB2 -0.45 0.15 0.10 -0.04 1.64 1.40 1hfbB1 LEU 194 HB3 -1.37 -0.05 -0.07 -0.04 1.64 0.11 1hfbB1 LEU 194 HG -0.17 0.23 -0.12 -0.04 1.64 1.54 1hfbB1 LEU 194 HD13 -0.13 -0.03 -0.14 -0.04 0.93 0.59 1hfbB1 LEU 194 HD23 -0.11 -0.02 -0.11 -0.04 0.89 0.60 1hfbB1 SER 195 H -0.33 0.07 0.08 -0.55 8.46 7.74 1hfbB1 SER 195 HA -0.09 0.16 0.49 -0.75 4.49 4.29 1hfbB1 SER 195 HB2 0.07 0.00 0.10 -0.04 3.95 4.08 1hfbB1 SER 195 HB3 0.04 -0.00 0.17 -0.04 3.93 4.10 1hfbB1 PHE 196 H -0.47 0.41 -0.55 -0.55 8.34 7.18 1hfbB1 PHE 196 HA 0.09 0.10 0.44 -0.75 4.62 4.49 1hfbB1 PHE 196 HB2 0.06 0.25 -0.10 -0.04 3.15 3.33 1hfbB1 PHE 196 HB3 0.04 0.17 -0.04 -0.04 3.06 3.19 1hfbB1 PHE 196 HD2 -0.02 0.24 -0.42 -0.04 7.28 7.04 1hfbB1 PHE 196 HE2 -0.09 -0.09 -0.13 -0.04 7.38 7.03 1hfbB1 PHE 196 HZ -0.06 -0.12 -0.15 -0.04 7.32 6.95 1hfbB1 PRO 197 HA 0.30 0.13 0.51 -0.51 4.44 4.88 1hfbB1 PRO 197 HB2 0.49 -0.09 0.05 -0.04 2.28 2.69 1hfbB1 PRO 197 HB3 0.41 0.13 0.06 -0.04 2.02 2.58 1hfbB1 PRO 197 HG2 0.13 0.01 0.08 -0.04 2.03 2.21 1hfbB1 PRO 197 HG3 0.10 0.02 0.07 -0.04 2.03 2.17 1hfbB1 PRO 197 HD2 0.29 0.43 0.32 -0.04 3.68 4.69 1hfbB1 PRO 197 HD3 0.23 0.08 0.24 -0.04 3.65 4.16 1hfbB1 VAL 198 H 0.18 0.44 0.20 -0.55 8.24 8.51 1hfbB1 VAL 198 HA -0.22 0.29 1.08 -0.75 4.13 4.53 1hfbB1 VAL 198 HB -0.10 0.01 0.06 -0.04 2.12 2.05 1hfbB1 VAL 198 HG13 -0.64 -0.05 -0.28 -0.04 0.97 -0.04 1hfbB1 VAL 198 HG23 -0.15 0.04 -0.14 -0.04 0.95 0.66 1hfbB1 GLY 199 H -0.43 0.57 0.34 -0.55 8.43 8.36 1hfbB1 GLY 199 HA2 -1.03 0.28 0.97 -0.51 4.01 3.72 1hfbB1 GLY 199 HA3 -0.52 -0.05 0.23 -0.51 4.01 3.16 1hfbB1 PHE 200 H -0.03 0.88 0.34 -0.55 8.34 8.98 1hfbB1 PHE 200 HA -0.08 0.07 0.89 -0.75 4.62 4.75 1hfbB1 PHE 200 HB2 -0.05 0.11 0.16 -0.04 3.15 3.33 1hfbB1 PHE 200 HB3 -0.04 -0.04 0.01 -0.04 3.06 2.95 1hfbB1 PHE 200 HD2 -0.06 0.01 -0.05 -0.04 7.28 7.14 1hfbB1 PHE 200 HE2 -0.03 0.04 -0.15 -0.04 7.38 7.20 1hfbB1 PHE 200 HZ -0.04 0.03 -0.06 -0.04 7.32 7.21 1hfbB1 LYS 201 H 0.05 0.54 0.21 -0.55 8.42 8.66 1hfbB1 LYS 201 HA 0.07 0.11 0.60 -0.75 4.32 4.35 1hfbB1 LYS 201 HB2 0.02 -0.11 -0.01 -0.04 1.87 1.73 1hfbB1 LYS 201 HB3 0.03 0.02 0.07 -0.04 1.79 1.87 1hfbB1 LYS 201 HG2 0.02 0.17 -0.06 -0.04 1.46 1.56 1hfbB1 LYS 201 HG3 -0.02 -0.22 -0.00 -0.04 1.46 1.18 1hfbB1 LYS 201 HD2 0.05 -0.01 -0.08 -0.04 1.69 1.61 1hfbB1 LYS 201 HD3 0.08 0.06 -0.17 -0.04 1.68 1.61 1hfbB1 LYS 201 HE2 0.11 0.01 -0.17 -0.04 2.99 2.90 1hfbB1 LYS 201 HE3 0.10 0.02 -0.16 -0.04 2.99 2.91 1hfbB1 ASN 202 H 0.07 0.32 0.32 -0.55 8.53 8.69 1hfbB1 ASN 202 HA 0.05 0.00 0.49 -0.75 4.76 4.54 1hfbB1 ASN 202 HB2 0.04 0.26 -0.00 -0.04 2.88 3.14 1hfbB1 ASN 202 HB3 0.06 0.01 0.09 -0.04 2.79 2.91 1hfbB1 ASN 202 HD21 0.05 0.35 -0.09 -0.04 7.03 7.30 1hfbB1 ASN 202 HD22 0.04 0.29 -0.42 -0.04 7.74 7.61 1hfbB1 GLY 203 H 0.02 0.25 0.23 -0.55 8.43 8.39 1hfbB1 GLY 203 HA2 0.01 0.19 0.47 -0.51 4.01 4.17 1hfbB1 GLY 203 HA3 0.01 -0.08 0.39 -0.51 4.01 3.82 1hfbB1 THR 204 H 0.01 0.23 0.18 -0.55 8.28 8.14 1hfbB1 THR 204 HA 0.02 0.19 0.52 -0.75 4.39 4.37 1hfbB1 THR 204 HB 0.02 0.02 0.13 -0.04 4.32 4.44 1hfbB1 THR 204 HG23 0.00 0.03 -0.05 -0.04 1.22 1.16 1hfbB1 ASP 205 H 0.01 0.07 -0.32 -0.55 8.40 7.61 1hfbB1 ASP 205 HA 0.01 0.13 0.65 -0.75 4.63 4.67 1hfbB1 ASP 205 HB2 0.01 0.09 0.15 -0.04 2.71 2.91 1hfbB1 ASP 205 HB3 0.01 0.04 0.08 -0.04 2.70 2.78 1hfbB1 GLY 206 H 0.02 0.46 -0.65 -0.55 8.43 7.72 1hfbB1 GLY 206 HA2 0.04 0.29 -0.11 -0.51 4.01 3.71 1hfbB1 GLY 206 HA3 0.02 -0.06 0.15 -0.51 4.01 3.62 1hfbB1 THR 207 H 0.02 -0.08 -0.42 -0.55 8.28 7.25 1hfbB1 THR 207 HA 0.02 0.28 0.80 -0.75 4.39 4.73 1hfbB1 THR 207 HB 0.01 -0.05 0.08 -0.04 4.32 4.32 1hfbB1 THR 207 HG23 0.01 0.07 -0.12 -0.04 1.22 1.14 1hfbB1 LEU 208 H 0.02 0.21 0.16 -0.55 8.37 8.21 1hfbB1 LEU 208 HA 0.03 0.11 0.74 -0.75 4.35 4.48 1hfbB1 LEU 208 HB2 0.03 0.05 0.06 -0.04 1.64 1.74 1hfbB1 LEU 208 HB3 0.02 0.08 0.04 -0.04 1.64 1.74 1hfbB1 LEU 208 HG 0.03 -0.07 -0.03 -0.04 1.64 1.53 1hfbB1 LEU 208 HD13 0.06 0.00 -0.05 -0.04 0.93 0.90 1hfbB1 LEU 208 HD23 0.04 0.04 -0.03 -0.04 0.89 0.90 1hfbB1 ASN 209 H 0.00 0.09 0.04 -0.55 8.53 8.12 1hfbB1 ASN 209 HA -0.01 0.17 0.38 -0.75 4.76 4.55 1hfbB1 ASN 209 HB2 -0.01 -0.09 0.06 -0.04 2.88 2.80 1hfbB1 ASN 209 HB3 -0.01 0.10 0.01 -0.04 2.79 2.85 1hfbB1 ASN 209 HD21 -0.00 0.06 0.03 -0.04 7.03 7.07 1hfbB1 ASN 209 HD22 -0.00 0.05 0.03 -0.04 7.74 7.77 1hfbB1 VAL 210 H -0.01 0.05 -0.21 -0.55 8.24 7.52 1hfbB1 VAL 210 HA -0.05 0.11 0.38 -0.75 4.13 3.81 1hfbB1 VAL 210 HB -0.04 0.08 -0.10 -0.04 2.12 2.01 1hfbB1 VAL 210 HG13 -0.02 -0.00 0.01 -0.04 0.97 0.91 1hfbB1 VAL 210 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.84 1hfbB1 ALA 211 H -0.02 0.25 -0.21 -0.55 8.40 7.88 1hfbB1 ALA 211 HA -0.11 0.10 0.41 -0.75 4.34 3.98 1hfbB1 ALA 211 HB3 0.05 0.05 -0.06 -0.04 1.41 1.41 1hfbB1 VAL 212 H -0.03 0.30 -0.15 -0.55 8.24 7.81 1hfbB1 VAL 212 HA -0.02 0.12 0.46 -0.75 4.13 3.94 1hfbB1 VAL 212 HB -0.01 0.02 0.13 -0.04 2.12 2.21 1hfbB1 VAL 212 HG13 0.00 0.05 -0.06 -0.04 0.97 0.92 1hfbB1 VAL 212 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 1hfbB1 ASP 213 H -0.07 0.57 0.02 -0.55 8.40 8.38 1hfbB1 ASP 213 HA -0.06 0.06 0.39 -0.75 4.63 4.27 1hfbB1 ASP 213 HB2 -0.09 0.05 0.07 -0.04 2.71 2.70 1hfbB1 ASP 213 HB3 -0.07 -0.03 0.02 -0.04 2.70 2.58 1hfbB1 ALA 214 H -0.24 0.42 -0.37 -0.55 8.40 7.66 1hfbB1 ALA 214 HA -0.35 -0.03 0.40 -0.75 4.34 3.61 1hfbB1 ALA 214 HB3 -1.10 0.06 0.11 -0.04 1.41 0.44 1hfbB1 CYS 215 H -0.30 0.46 -0.24 -0.55 8.50 7.87 1hfbB1 CYS 215 HA -0.01 0.00 0.35 -0.75 4.58 4.16 1hfbB1 CYS 215 HB2 -0.01 0.10 0.11 -0.04 2.97 3.12 1hfbB1 CYS 215 HB3 0.07 0.07 -0.03 -0.04 2.97 3.05 1hfbB1 GLN 216 H -0.07 0.30 -0.41 -0.55 8.47 7.75 1hfbB1 GLN 216 HA 0.08 0.09 0.44 -0.75 4.36 4.21 1hfbB1 GLN 216 HB2 -0.03 0.06 0.15 -0.04 2.15 2.29 1hfbB1 GLN 216 HB3 0.05 -0.06 0.04 -0.04 2.02 2.00 1hfbB1 GLN 216 HG2 -0.02 0.37 0.14 -0.04 2.40 2.85 1hfbB1 GLN 216 HG3 0.00 -0.11 0.02 -0.04 2.39 2.26 1hfbB1 GLN 216 HE21 0.04 0.03 -0.03 -0.04 6.97 6.97 1hfbB1 GLN 216 HE22 0.01 0.16 0.05 -0.04 7.69 7.87 1hfbB1 ALA 217 H -0.06 0.58 0.04 -0.55 8.40 8.41 1hfbB1 ALA 217 HA -0.03 -0.02 0.38 -0.75 4.34 3.92 1hfbB1 ALA 217 HB3 -0.03 -0.02 0.08 -0.04 1.41 1.40 1hfbB1 ALA 218 H 0.01 0.71 -0.09 -0.55 8.40 8.49 1hfbB1 ALA 218 HA 0.17 0.06 0.39 -0.75 4.34 4.20 1hfbB1 ALA 218 HB3 0.22 -0.02 0.04 -0.04 1.41 1.61 1hfbB1 ALA 219 H 0.15 0.30 -0.56 -0.55 8.40 7.75 1hfbB1 ALA 219 HA 0.06 0.03 0.38 -0.75 4.34 4.04 1hfbB1 ALA 219 HB3 0.08 0.04 0.12 -0.04 1.41 1.60 1hfbB1 HIS 220 H 0.31 0.45 -0.34 -0.55 8.41 8.28 1hfbB1 HIS 220 HA -0.05 0.10 0.73 -0.75 4.63 4.66 1hfbB1 HIS 220 HB2 -0.14 0.14 0.08 -0.04 3.26 3.30 1hfbB1 HIS 220 HB3 -0.21 -0.02 0.09 -0.04 3.20 3.02 1hfbB1 HIS 220 HD2 -0.05 -0.06 0.03 -0.04 6.97 6.85 1hfbB1 HIS 220 HE1 -0.00 -0.04 -0.04 -0.04 7.75 7.62 1hfbB1 SER 221 H -0.05 0.04 0.13 -0.55 8.46 8.02 1hfbB1 SER 221 HA -0.03 0.05 0.10 -0.75 4.49 3.85 1hfbB1 SER 221 HB2 -0.06 0.16 0.09 -0.04 3.95 4.10 1hfbB1 SER 221 HB3 -0.06 -0.14 0.10 -0.04 3.93 3.79 1hfbB1 HIS 222 H 0.02 0.12 0.13 -0.55 8.41 8.13 1hfbB1 HIS 222 HA 0.09 0.17 0.82 -0.75 4.63 4.95 1hfbB1 HIS 222 HB2 0.31 0.01 -0.06 -0.04 3.26 3.48 1hfbB1 HIS 222 HB3 0.35 -0.06 -0.08 -0.04 3.20 3.36 1hfbB1 HIS 222 HD2 0.08 0.16 -0.19 -0.04 6.97 6.98 1hfbB1 HIS 222 HE1 -0.01 -0.10 -0.08 -0.04 7.75 7.52 1hfbB1 HIS 223 H 0.33 0.22 0.14 -0.55 8.41 8.56 1hfbB1 HIS 223 HA -0.11 0.48 1.06 -0.75 4.63 5.30 1hfbB1 HIS 223 HB2 0.06 -0.05 0.14 -0.04 3.26 3.37 1hfbB1 HIS 223 HB3 -0.01 -0.03 0.01 -0.04 3.20 3.13 1hfbB1 HIS 223 HD2 -0.05 0.01 -0.07 -0.04 6.97 6.81 1hfbB1 HIS 223 HE1 -0.01 0.02 -0.09 -0.04 7.75 7.62 1hfbB1 PHE 224 H -0.44 0.62 0.29 -0.55 8.34 8.25 1hfbB1 PHE 224 HA 0.05 0.05 0.53 -0.75 4.62 4.49 1hfbB1 PHE 224 HB2 0.00 -0.01 0.06 -0.04 3.15 3.16 1hfbB1 PHE 224 HB3 0.03 0.12 -0.11 -0.04 3.06 3.06 1hfbB1 PHE 224 HD2 0.02 0.06 -0.53 -0.04 7.28 6.79 1hfbB1 PHE 224 HE2 -0.01 0.03 -0.22 -0.04 7.38 7.13 1hfbB1 PHE 224 HZ -0.04 0.09 -0.25 -0.04 7.32 7.08 1hfbB1 MET 225 H 0.17 0.12 0.16 -0.55 8.47 8.37 1hfbB1 MET 225 HA 0.01 0.26 0.81 -0.75 4.52 4.85 1hfbB1 MET 225 HB2 0.07 -0.04 0.13 -0.04 2.15 2.27 1hfbB1 MET 225 HB3 0.04 0.02 0.01 -0.04 2.03 2.05 1hfbB1 MET 225 HG2 0.02 0.03 -0.09 -0.04 2.63 2.55 1hfbB1 MET 225 HG3 0.05 -0.05 0.02 -0.04 2.56 2.55 1hfbB1 MET 225 HE3 0.04 -0.00 0.01 -0.04 2.10 2.11 1hfbB1 GLY 226 H 0.01 0.63 0.43 -0.55 8.43 8.96 1hfbB1 GLY 226 HA2 0.10 0.10 0.66 -0.51 4.01 4.36 1hfbB1 GLY 226 HA3 0.12 0.10 0.26 -0.51 4.01 3.97 1hfbB1 VAL 227 H 0.04 0.19 0.13 -0.55 8.24 8.05 1hfbB1 VAL 227 HA 0.01 0.16 0.68 -0.75 4.13 4.23 1hfbB1 VAL 227 HB 0.02 0.00 0.09 -0.04 2.12 2.19 1hfbB1 VAL 227 HG13 0.01 0.05 -0.21 -0.04 0.97 0.77 1hfbB1 VAL 227 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.78 1hfbB1 THR 228 H -0.02 0.54 0.26 -0.55 8.28 8.51 1hfbB1 THR 228 HA -0.09 0.25 0.65 -0.75 4.39 4.45 1hfbB1 THR 228 HB -0.15 -0.05 0.19 -0.04 4.32 4.27 1hfbB1 THR 228 HG23 -0.02 0.08 -0.02 -0.04 1.22 1.22 1hfbB1 LYS 229 H -0.27 0.24 0.17 -0.55 8.42 8.01 1hfbB1 LYS 229 HA -0.23 0.14 0.45 -0.75 4.32 3.92 1hfbB1 LYS 229 HB2 -0.49 0.00 0.10 -0.04 1.87 1.44 1hfbB1 LYS 229 HB3 -0.23 -0.02 0.07 -0.04 1.79 1.57 1hfbB1 LYS 229 HG2 -0.17 -0.02 0.11 -0.04 1.46 1.34 1hfbB1 LYS 229 HG3 -0.15 0.06 0.05 -0.04 1.46 1.38 1hfbB1 LYS 229 HD2 -0.13 -0.02 -0.01 -0.04 1.69 1.49 1hfbB1 LYS 229 HD3 -0.17 -0.01 0.04 -0.04 1.68 1.50 1hfbB1 LYS 229 HE2 -0.07 -0.02 0.02 -0.04 2.99 2.88 1hfbB1 LYS 229 HE3 -0.07 -0.00 0.01 -0.04 2.99 2.89 1hfbB1 HIS 230 H -0.35 0.03 -0.37 -0.55 8.41 7.18 1hfbB1 HIS 230 HA -0.04 0.13 0.63 -0.75 4.63 4.59 1hfbB1 HIS 230 HB2 -0.03 -0.04 -0.01 -0.04 3.26 3.14 1hfbB1 HIS 230 HB3 -0.02 0.06 0.10 -0.04 3.20 3.30 1hfbB1 HIS 230 HD2 -0.03 0.03 -0.00 -0.04 6.97 6.93 1hfbB1 HIS 230 HE1 -0.02 0.06 -0.04 -0.04 7.75 7.70 1hfbB1 GLY 231 H -0.05 0.49 -0.31 -0.55 8.43 8.01 1hfbB1 GLY 231 HA2 -0.00 0.05 0.26 -0.51 4.01 3.81 1hfbB1 GLY 231 HA3 0.02 0.12 0.53 -0.51 4.01 4.17 1hfbB1 VAL 232 H 0.04 -0.02 -0.13 -0.55 8.24 7.57 1hfbB1 VAL 232 HA 0.01 0.24 0.94 -0.75 4.13 4.57 1hfbB1 VAL 232 HB 0.01 0.07 0.05 -0.04 2.12 2.21 1hfbB1 VAL 232 HG13 0.02 0.03 -0.20 -0.04 0.97 0.79 1hfbB1 VAL 232 HG23 0.06 -0.02 -0.16 -0.04 0.95 0.78 1hfbB1 ALA 233 H 0.00 0.15 0.14 -0.55 8.40 8.14 1hfbB1 ALA 233 HA 0.01 0.27 0.75 -0.75 4.34 4.62 1hfbB1 ALA 233 HB3 0.01 -0.00 0.03 -0.04 1.41 1.40 1hfbB1 ALA 234 H -0.01 0.67 0.43 -0.55 8.40 8.95 1hfbB1 ALA 234 HA -0.01 0.13 0.71 -0.75 4.34 4.42 1hfbB1 ALA 234 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.31 1hfbB1 ILE 235 H -0.02 0.16 0.13 -0.55 8.25 7.97 1hfbB1 ILE 235 HA -0.05 0.10 0.66 -0.75 4.18 4.14 1hfbB1 ILE 235 HB -0.02 -0.01 0.14 -0.04 1.89 1.96 1hfbB1 ILE 235 HG12 -0.00 0.01 -0.09 -0.04 1.49 1.37 1hfbB1 ILE 235 HG13 -0.01 -0.10 -0.07 -0.04 1.21 0.99 1hfbB1 ILE 235 HG23 0.00 0.01 -0.19 -0.04 0.93 0.71 1hfbB1 ILE 235 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 1hfbB1 THR 236 H -0.28 0.84 0.38 -0.55 8.28 8.68 1hfbB1 THR 236 HA -0.20 0.12 0.81 -0.75 4.39 4.37 1hfbB1 THR 236 HB -1.11 0.02 0.02 -0.04 4.32 3.21 1hfbB1 THR 236 HG23 -0.28 0.01 -0.19 -0.04 1.22 0.73 1hfbB1 THR 237 H -0.19 0.23 0.15 -0.55 8.28 7.92 1hfbB1 THR 237 HA -0.45 0.34 1.06 -0.75 4.39 4.59 1hfbB1 THR 237 HB -0.11 -0.05 0.15 -0.04 4.32 4.27 1hfbB1 THR 237 HG23 -0.37 0.04 -0.08 -0.04 1.22 0.76 1hfbB1 THR 238 H -0.18 0.53 0.25 -0.55 8.28 8.34 1hfbB1 THR 238 HA -0.06 0.16 0.82 -0.75 4.39 4.56 1hfbB1 THR 238 HB 0.06 0.17 -0.21 -0.04 4.32 4.31 1hfbB1 THR 238 HG23 0.13 0.02 -0.17 -0.04 1.22 1.16 1hfbB1 LYS 239 H -0.02 0.19 0.18 -0.55 8.42 8.22 1hfbB1 LYS 239 HA -0.05 0.07 0.76 -0.75 4.32 4.35 1hfbB1 LYS 239 HB2 -0.03 -0.09 0.07 -0.04 1.87 1.78 1hfbB1 LYS 239 HB3 -0.03 0.08 0.17 -0.04 1.79 1.97 1hfbB1 LYS 239 HG2 -0.04 0.20 -0.24 -0.04 1.46 1.34 1hfbB1 LYS 239 HG3 -0.04 -0.09 0.04 -0.04 1.46 1.33 1hfbB1 LYS 239 HD2 -0.03 -0.09 0.01 -0.04 1.69 1.54 1hfbB1 LYS 239 HD3 -0.03 0.04 0.01 -0.04 1.68 1.66 1hfbB1 LYS 239 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 1hfbB1 LYS 239 HE3 -0.05 0.09 -0.02 -0.04 2.99 2.97 1hfbB1 GLY 240 H 0.01 0.28 0.08 -0.55 8.43 8.25 1hfbB1 GLY 240 HA2 0.06 0.30 0.10 -0.51 4.01 3.95 1hfbB1 GLY 240 HA3 -0.02 0.23 0.52 -0.51 4.01 4.23 1hfbB1 ASN 241 H 0.05 0.72 0.27 -0.55 8.53 9.02 1hfbB1 ASN 241 HA -0.05 0.13 1.01 -0.75 4.76 5.09 1hfbB1 ASN 241 HB2 -0.00 0.14 -0.03 -0.04 2.88 2.95 1hfbB1 ASN 241 HB3 0.06 -0.07 -0.02 -0.04 2.79 2.73 1hfbB1 ASN 241 HD21 -0.04 0.23 -0.01 -0.04 7.03 7.17 1hfbB1 ASN 241 HD22 -0.09 0.18 0.06 -0.04 7.74 7.85 1hfbB1 GLU 242 H -0.17 0.20 0.07 -0.55 8.60 8.15 1hfbB1 GLU 242 HA 0.00 0.19 0.66 -0.75 4.29 4.38 1hfbB1 GLU 242 HB2 -0.04 0.03 0.15 -0.04 2.09 2.19 1hfbB1 GLU 242 HB3 -0.10 0.02 0.05 -0.04 1.99 1.92 1hfbB1 GLU 242 HG2 -0.60 0.04 -0.34 -0.04 2.34 1.39 1hfbB1 GLU 242 HG3 -0.15 -0.01 -0.03 -0.04 2.34 2.11 1hfbB1 HIS 243 H 0.02 0.06 -0.40 -0.55 8.41 7.55 1hfbB1 HIS 243 HA 0.14 0.30 0.86 -0.75 4.63 5.17 1hfbB1 HIS 243 HB2 0.11 0.01 -0.02 -0.04 3.26 3.32 1hfbB1 HIS 243 HB3 0.16 -0.03 0.14 -0.04 3.20 3.44 1hfbB1 HIS 243 HD2 0.07 0.02 -0.11 -0.04 6.97 6.90 1hfbB1 HIS 243 HE1 0.04 0.01 -0.07 -0.04 7.75 7.68 1hfbB1 CYS 244 H 0.21 0.25 -0.33 -0.55 8.50 8.08 1hfbB1 CYS 244 HA 0.20 0.30 0.99 -0.75 4.58 5.31 1hfbB1 CYS 244 HB2 0.21 0.06 0.10 -0.04 2.97 3.31 1hfbB1 CYS 244 HB3 0.39 -0.07 0.02 -0.04 2.97 3.27 1hfbB1 PHE 245 H -0.15 0.48 0.40 -0.55 8.34 8.52 1hfbB1 PHE 245 HA 0.14 0.18 0.82 -0.75 4.62 5.01 1hfbB1 PHE 245 HB2 0.10 0.21 0.08 -0.04 3.15 3.50 1hfbB1 PHE 245 HB3 0.11 0.05 -0.18 -0.04 3.06 3.01 1hfbB1 PHE 245 HD2 0.13 0.11 -0.26 -0.04 7.28 7.22 1hfbB1 PHE 245 HE2 0.17 -0.06 -0.28 -0.04 7.38 7.17 1hfbB1 PHE 245 HZ 0.13 -0.05 -0.25 -0.04 7.32 7.11 1hfbB1 VAL 246 H 0.28 0.28 0.13 -0.55 8.24 8.39 1hfbB1 VAL 246 HA 0.13 0.22 0.85 -0.75 4.13 4.58 1hfbB1 VAL 246 HB 0.14 0.04 0.07 -0.04 2.12 2.32 1hfbB1 VAL 246 HG13 0.09 -0.04 -0.16 -0.04 0.97 0.83 1hfbB1 VAL 246 HG23 0.09 0.01 -0.18 -0.04 0.95 0.83 1hfbB1 ILE 247 H 0.11 0.65 0.26 -0.55 8.25 8.72 1hfbB1 ILE 247 HA 0.19 0.36 1.02 -0.75 4.18 4.99 1hfbB1 ILE 247 HB 0.09 -0.11 -0.15 -0.04 1.89 1.68 1hfbB1 ILE 247 HG12 0.25 0.10 -0.30 -0.04 1.49 1.50 1hfbB1 ILE 247 HG13 -0.02 0.03 -0.50 -0.04 1.21 0.67 1hfbB1 ILE 247 HG23 0.13 -0.03 -0.38 -0.04 0.93 0.61 1hfbB1 ILE 247 HD13 0.16 -0.01 -0.28 -0.04 0.88 0.72 1hfbB1 LEU 248 H 0.14 0.80 0.36 -0.55 8.37 9.12 1hfbB1 LEU 248 HA 0.10 0.02 0.71 -0.75 4.35 4.42 1hfbB1 LEU 248 HB2 0.14 -0.02 0.24 -0.04 1.64 1.96 1hfbB1 LEU 248 HB3 0.12 -0.03 0.03 -0.04 1.64 1.72 1hfbB1 LEU 248 HG 0.11 0.10 -0.01 -0.04 1.64 1.81 1hfbB1 LEU 248 HD13 0.09 0.05 -0.02 -0.04 0.93 1.01 1hfbB1 LEU 248 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.82 1hfbB1 ARG 249 H 0.10 0.22 0.22 -0.55 8.46 8.44 1hfbB1 ARG 249 HA 0.15 0.27 0.93 -0.75 4.34 4.93 1hfbB1 ARG 249 HB2 0.13 -0.15 0.21 -0.04 1.90 2.04 1hfbB1 ARG 249 HB3 0.12 0.02 -0.11 -0.04 1.80 1.79 1hfbB1 ARG 249 HG2 0.04 -0.06 0.02 -0.04 1.67 1.63 1hfbB1 ARG 249 HG3 0.07 0.01 0.13 -0.04 1.67 1.84 1hfbB1 ARG 249 HD2 0.04 0.28 -0.08 -0.04 3.22 3.41 1hfbB1 ARG 249 HD3 0.07 0.35 -0.23 -0.04 3.22 3.36 1hfbB1 GLY 250 H 0.11 0.06 -0.00 -0.55 8.43 8.05 1hfbB1 GLY 250 HA2 0.08 0.20 0.34 -0.51 4.01 4.12 1hfbB1 GLY 250 HA3 0.10 -0.03 0.15 -0.51 4.01 3.72 1hfbB1 GLY 251 H 0.05 0.32 0.06 -0.55 8.43 8.32 1hfbB1 GLY 251 HA2 0.05 0.04 0.33 -0.51 4.01 3.92 1hfbB1 GLY 251 HA3 0.04 0.03 0.49 -0.51 4.01 4.06 1hfbB1 LYS 252 H 0.02 0.44 0.16 -0.55 8.42 8.49 1hfbB1 LYS 252 HA 0.02 0.06 0.37 -0.75 4.32 4.02 1hfbB1 LYS 252 HB2 0.01 -0.10 0.21 -0.04 1.87 1.95 1hfbB1 LYS 252 HB3 0.01 0.05 0.01 -0.04 1.79 1.82 1hfbB1 LYS 252 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 1hfbB1 LYS 252 HG3 0.02 -0.00 0.10 -0.04 1.46 1.54 1hfbB1 LYS 252 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.66 1hfbB1 LYS 252 HD3 0.01 -0.05 -0.06 -0.04 1.68 1.54 1hfbB1 LYS 252 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1hfbB1 LYS 252 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 1hfbB1 LYS 253 H 0.02 0.22 -0.40 -0.55 8.42 7.70 1hfbB1 LYS 253 HA 0.01 0.07 0.43 -0.75 4.32 4.08 1hfbB1 LYS 253 HB2 0.00 -0.04 0.08 -0.04 1.87 1.88 1hfbB1 LYS 253 HB3 0.01 0.15 0.09 -0.04 1.79 2.00 1hfbB1 LYS 253 HG2 0.01 0.07 -0.19 -0.04 1.46 1.32 1hfbB1 LYS 253 HG3 0.01 0.11 -0.59 -0.04 1.46 0.94 1hfbB1 LYS 253 HD2 -0.00 -0.01 -0.12 -0.04 1.69 1.52 1hfbB1 LYS 253 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 1hfbB1 LYS 253 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1hfbB1 LYS 253 HE3 0.01 -0.04 -0.08 -0.04 2.99 2.84 1hfbB1 GLY 254 H 0.02 0.34 -0.59 -0.55 8.43 7.65 1hfbB1 GLY 254 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 1hfbB1 GLY 254 HA3 -0.01 0.23 0.92 -0.51 4.01 4.64 1hfbB1 THR 255 H -0.01 0.13 0.15 -0.55 8.28 8.00 1hfbB1 THR 255 HA 0.08 -0.02 0.44 -0.75 4.39 4.13 1hfbB1 THR 255 HB 0.08 -0.05 0.08 -0.04 4.32 4.39 1hfbB1 THR 255 HG23 0.13 0.05 0.06 -0.04 1.22 1.42 1hfbB1 ASN 256 H 0.11 0.10 0.05 -0.55 8.53 8.24 1hfbB1 ASN 256 HA -0.07 0.17 0.82 -0.75 4.76 4.93 1hfbB1 ASN 256 HB2 0.03 0.05 0.14 -0.04 2.88 3.06 1hfbB1 ASN 256 HB3 0.02 0.18 -0.17 -0.04 2.79 2.78 1hfbB1 ASN 256 HD21 0.07 -0.19 0.04 -0.04 7.03 6.92 1hfbB1 ASN 256 HD22 0.05 0.19 -0.04 -0.04 7.74 7.89 1hfbB1 TYR 257 H -0.37 0.12 -0.06 -0.55 8.29 7.43 1hfbB1 TYR 257 HA 0.04 0.28 0.84 -0.75 4.56 4.96 1hfbB1 TYR 257 HB2 0.01 0.08 0.10 -0.04 3.06 3.22 1hfbB1 TYR 257 HB3 0.04 0.01 -0.04 -0.04 2.98 2.95 1hfbB1 TYR 257 HD2 -0.01 -0.07 -0.10 -0.04 7.15 6.93 1hfbB1 TYR 257 HE2 -0.03 0.07 0.01 -0.04 6.85 6.85 1hfbB1 ASP 258 H -0.21 -0.01 -0.18 -0.55 8.40 7.45 1hfbB1 ASP 258 HA -0.04 0.25 0.64 -0.75 4.63 4.73 1hfbB1 ASP 258 HB2 -0.10 0.01 0.10 -0.04 2.71 2.69 1hfbB1 ASP 258 HB3 -0.28 0.08 0.03 -0.04 2.70 2.50 1hfbB1 ALA 259 H -0.01 0.22 0.13 -0.55 8.40 8.20 1hfbB1 ALA 259 HA 0.01 0.14 0.32 -0.75 4.34 4.06 1hfbB1 ALA 259 HB3 0.00 0.04 0.08 -0.04 1.41 1.50 1hfbB1 LYS 260 H -0.02 0.07 -0.19 -0.55 8.42 7.72 1hfbB1 LYS 260 HA -0.01 0.13 0.38 -0.75 4.32 4.07 1hfbB1 LYS 260 HB2 -0.03 -0.00 0.09 -0.04 1.87 1.89 1hfbB1 LYS 260 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.70 1hfbB1 LYS 260 HG2 -0.01 0.04 0.02 -0.04 1.46 1.46 1hfbB1 LYS 260 HG3 -0.02 0.03 -0.01 -0.04 1.46 1.41 1hfbB1 LYS 260 HD2 -0.01 -0.01 -0.36 -0.04 1.69 1.26 1hfbB1 LYS 260 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.61 1hfbB1 LYS 260 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.88 1hfbB1 LYS 260 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.90 1hfbB1 SER 261 H -0.04 0.02 -0.24 -0.55 8.46 7.65 1hfbB1 SER 261 HA -0.01 0.05 0.38 -0.75 4.49 4.16 1hfbB1 SER 261 HB2 -0.03 0.00 -0.17 -0.04 3.95 3.71 1hfbB1 SER 261 HB3 -0.01 0.06 0.04 -0.04 3.93 3.98 1hfbB1 VAL 262 H 0.01 0.62 -0.27 -0.55 8.24 8.04 1hfbB1 VAL 262 HA 0.04 0.04 0.43 -0.75 4.13 3.89 1hfbB1 VAL 262 HB 0.03 0.04 0.03 -0.04 2.12 2.18 1hfbB1 VAL 262 HG13 0.04 0.00 -0.17 -0.04 0.97 0.80 1hfbB1 VAL 262 HG23 0.06 0.03 -0.22 -0.04 0.95 0.78 1hfbB1 ALA 263 H 0.01 0.63 -0.14 -0.55 8.40 8.36 1hfbB1 ALA 263 HA 0.02 0.05 0.44 -0.75 4.34 4.08 1hfbB1 ALA 263 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1hfbB1 GLU 264 H 0.01 0.47 -0.13 -0.55 8.60 8.40 1hfbB1 GLU 264 HA 0.01 0.05 0.42 -0.75 4.29 4.01 1hfbB1 GLU 264 HB2 0.01 0.08 0.09 -0.04 2.09 2.23 1hfbB1 GLU 264 HB3 0.01 -0.06 0.03 -0.04 1.99 1.93 1hfbB1 GLU 264 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 1hfbB1 GLU 264 HG3 0.00 0.39 0.07 -0.04 2.34 2.76 1hfbB1 ALA 265 H 0.02 0.47 -0.23 -0.55 8.40 8.12 1hfbB1 ALA 265 HA 0.03 -0.07 0.41 -0.75 4.34 3.95 1hfbB1 ALA 265 HB3 0.05 0.03 0.11 -0.04 1.41 1.55 1hfbB1 LYS 266 H 0.03 0.63 -0.09 -0.55 8.42 8.43 1hfbB1 LYS 266 HA 0.04 0.04 0.37 -0.75 4.32 4.01 1hfbB1 LYS 266 HB2 0.02 0.10 0.16 -0.04 1.87 2.10 1hfbB1 LYS 266 HB3 0.02 -0.00 0.02 -0.04 1.79 1.79 1hfbB1 LYS 266 HG2 0.03 -0.01 0.03 -0.04 1.46 1.48 1hfbB1 LYS 266 HG3 0.04 0.12 0.10 -0.04 1.46 1.68 1hfbB1 LYS 266 HD2 0.03 -0.11 -0.07 -0.04 1.69 1.49 1hfbB1 LYS 266 HD3 0.02 -0.03 -0.10 -0.04 1.68 1.54 1hfbB1 LYS 266 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 1hfbB1 LYS 266 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 1hfbB1 ALA 267 H 0.02 0.35 -0.38 -0.55 8.40 7.84 1hfbB1 ALA 267 HA 0.02 0.04 0.39 -0.75 4.34 4.03 1hfbB1 ALA 267 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 1hfbB1 GLN 268 H 0.02 0.38 -0.38 -0.55 8.47 7.95 1hfbB1 GLN 268 HA 0.01 0.03 0.56 -0.75 4.36 4.22 1hfbB1 GLN 268 HB2 0.02 0.16 0.16 -0.04 2.15 2.45 1hfbB1 GLN 268 HB3 0.02 -0.14 0.03 -0.04 2.02 1.89 1hfbB1 GLN 268 HG2 0.01 -0.04 0.01 -0.04 2.40 2.35 1hfbB1 GLN 268 HG3 0.01 0.18 0.01 -0.04 2.39 2.55 1hfbB1 GLN 268 HE21 0.01 -0.35 0.05 -0.04 6.97 6.64 1hfbB1 GLN 268 HE22 0.01 0.09 0.02 -0.04 7.69 7.76 1hfbB1 LEU 269 H 0.03 0.34 -0.27 -0.55 8.37 7.92 1hfbB1 LEU 269 HA 0.03 0.03 0.61 -0.75 4.35 4.27 1hfbB1 LEU 269 HB2 0.04 0.10 0.14 -0.04 1.64 1.88 1hfbB1 LEU 269 HB3 0.05 0.08 0.00 -0.04 1.64 1.72 1hfbB1 LEU 269 HG 0.05 0.03 -0.05 -0.04 1.64 1.63 1hfbB1 LEU 269 HD13 0.07 -0.00 -0.05 -0.04 0.93 0.91 1hfbB1 LEU 269 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.86 1hfbB1 PRO 270 HA 0.02 0.03 0.51 -0.51 4.44 4.50 1hfbB1 PRO 270 HB2 0.03 0.07 0.06 -0.04 2.28 2.39 1hfbB1 PRO 270 HB3 0.02 -0.03 0.11 -0.04 2.02 2.08 1hfbB1 PRO 270 HG2 0.04 0.07 0.03 -0.04 2.03 2.13 1hfbB1 PRO 270 HG3 0.03 -0.01 0.07 -0.04 2.03 2.07 1hfbB1 PRO 270 HD2 0.03 0.02 0.26 -0.04 3.68 3.95 1hfbB1 PRO 270 HD3 0.02 0.18 0.24 -0.04 3.65 4.05 1hfbB1 ALA 271 H 0.02 0.03 0.16 -0.55 8.40 8.06 1hfbB1 ALA 271 HA 0.02 0.07 0.40 -0.75 4.34 4.08 1hfbB1 ALA 271 HB3 0.02 -0.01 0.11 -0.04 1.41 1.49 1hfbB1 GLY 272 H 0.03 0.13 0.17 -0.55 8.43 8.21 1hfbB1 GLY 272 HA2 0.03 0.01 0.36 -0.51 4.01 3.89 1hfbB1 GLY 272 HA3 0.03 0.06 0.53 -0.51 4.01 4.12 1hfbB1 SER 273 H 0.04 0.26 -0.34 -0.55 8.46 7.88 1hfbB1 SER 273 HA 0.07 0.00 0.38 -0.75 4.49 4.20 1hfbB1 SER 273 HB2 0.05 -0.04 0.00 -0.04 3.95 3.93 1hfbB1 SER 273 HB3 0.08 0.00 0.06 -0.04 3.93 4.03 1hfbB1 ASN 274 H 0.12 0.06 0.22 -0.55 8.53 8.39 1hfbB1 ASN 274 HA 0.07 0.22 0.68 -0.75 4.76 4.97 1hfbB1 ASN 274 HB2 0.23 -0.04 0.07 -0.04 2.88 3.10 1hfbB1 ASN 274 HB3 0.09 -0.01 0.06 -0.04 2.79 2.89 1hfbB1 ASN 274 HD21 0.22 0.39 0.20 -0.04 7.03 7.80 1hfbB1 ASN 274 HD22 0.25 0.32 -0.09 -0.04 7.74 8.18 1hfbB1 GLY 275 H -0.01 0.65 0.35 -0.55 8.43 8.87 1hfbB1 GLY 275 HA2 0.02 0.02 0.46 -0.51 4.01 4.01 1hfbB1 GLY 275 HA3 -0.04 0.04 0.39 -0.51 4.01 3.90 1hfbB1 LEU 276 H 0.04 0.68 0.43 -0.55 8.37 8.98 1hfbB1 LEU 276 HA 0.17 0.15 0.71 -0.75 4.35 4.63 1hfbB1 LEU 276 HB2 0.07 0.05 0.09 -0.04 1.64 1.81 1hfbB1 LEU 276 HB3 0.10 -0.09 0.00 -0.04 1.64 1.61 1hfbB1 LEU 276 HG 0.08 0.11 0.04 -0.04 1.64 1.83 1hfbB1 LEU 276 HD13 0.06 -0.04 -0.07 -0.04 0.93 0.84 1hfbB1 LEU 276 HD23 0.11 -0.02 -0.04 -0.04 0.89 0.90 1hfbB1 MET 277 H 0.23 0.52 0.38 -0.55 8.47 9.05 1hfbB1 MET 277 HA 0.06 0.35 0.93 -0.75 4.52 5.10 1hfbB1 MET 277 HB2 0.21 0.10 -0.20 -0.04 2.15 2.22 1hfbB1 MET 277 HB3 0.38 -0.05 -0.05 -0.04 2.03 2.27 1hfbB1 MET 277 HG2 0.10 -0.15 -0.63 -0.04 2.63 1.91 1hfbB1 MET 277 HG3 0.01 -0.01 -0.74 -0.04 2.56 1.78 1hfbB1 MET 277 HE3 -0.18 0.06 -0.21 -0.04 2.10 1.73 1hfbB1 ILE 278 H 0.07 0.67 0.30 -0.55 8.25 8.74 1hfbB1 ILE 278 HA 0.14 0.08 1.09 -0.75 4.18 4.74 1hfbB1 ILE 278 HB 0.22 0.01 0.15 -0.04 1.89 2.23 1hfbB1 ILE 278 HG12 0.14 -0.01 -0.12 -0.04 1.49 1.45 1hfbB1 ILE 278 HG13 0.11 0.08 -0.14 -0.04 1.21 1.23 1hfbB1 ILE 278 HG23 0.21 -0.01 -0.17 -0.04 0.93 0.92 1hfbB1 ILE 278 HD13 0.14 -0.01 -0.02 -0.04 0.88 0.95 1hfbB1 ASP 279 H 0.15 0.75 0.25 -0.55 8.40 9.00 1hfbB1 ASP 279 HA 0.07 0.05 0.73 -0.75 4.63 4.72 1hfbB1 ASP 279 HB2 0.14 0.01 -0.09 -0.04 2.71 2.72 1hfbB1 ASP 279 HB3 0.17 0.03 0.19 -0.04 2.70 3.05 1hfbB1 TYR 280 H 0.09 0.81 0.39 -0.55 8.29 9.03 1hfbB1 TYR 280 HA -0.13 0.10 0.45 -0.75 4.56 4.23 1hfbB1 TYR 280 HB2 -0.06 0.01 0.21 -0.04 3.06 3.18 1hfbB1 TYR 280 HB3 -0.09 -0.08 0.17 -0.04 2.98 2.93 1hfbB1 TYR 280 HD2 -0.07 -0.07 -0.22 -0.04 7.15 6.75 1hfbB1 TYR 280 HE2 -0.05 0.02 -0.08 -0.04 6.85 6.71 1hfbB1 SER 281 H 0.09 0.02 -0.40 -0.55 8.46 7.63 1hfbB1 SER 281 HA -0.02 0.28 0.87 -0.75 4.49 4.86 1hfbB1 SER 281 HB2 -0.10 -0.06 -0.02 -0.04 3.95 3.74 1hfbB1 SER 281 HB3 -0.49 0.03 0.01 -0.04 3.93 3.44 1hfbB1 HIS 282 H -0.39 0.14 0.06 -0.55 8.41 7.69 1hfbB1 HIS 282 HA 0.05 0.04 0.31 -0.75 4.63 4.28 1hfbB1 HIS 282 HB2 0.06 0.17 0.04 -0.04 3.26 3.48 1hfbB1 HIS 282 HB3 0.05 0.04 0.17 -0.04 3.20 3.41 1hfbB1 HIS 282 HD2 0.04 0.02 0.02 -0.04 6.97 7.00 1hfbB1 HIS 282 HE1 -0.01 0.07 -0.10 -0.04 7.75 7.66 1hfbB1 GLY 283 H 0.20 0.29 0.25 -0.55 8.43 8.62 1hfbB1 GLY 283 HA2 0.09 -0.02 0.36 -0.51 4.01 3.93 1hfbB1 GLY 283 HA3 0.10 0.23 0.35 -0.51 4.01 4.19 1hfbB1 ASN 284 H 0.14 0.44 -0.34 -0.55 8.53 8.22 1hfbB1 ASN 284 HA 0.21 -0.01 0.43 -0.75 4.76 4.63 1hfbB1 ASN 284 HB2 0.11 0.31 -0.11 -0.04 2.88 3.16 1hfbB1 ASN 284 HB3 0.09 -0.01 0.01 -0.04 2.79 2.85 1hfbB1 ASN 284 HD21 0.20 -0.19 -0.38 -0.04 7.03 6.62 1hfbB1 ASN 284 HD22 0.18 0.65 0.09 -0.04 7.74 8.62 1hfbB1 SER 285 H 0.06 0.30 -0.87 -0.55 8.46 7.40 1hfbB1 SER 285 HA -0.01 0.19 0.50 -0.75 4.49 4.42 1hfbB1 SER 285 HB2 -0.01 0.01 0.01 -0.04 3.95 3.92 1hfbB1 SER 285 HB3 0.01 0.07 -0.15 -0.04 3.93 3.81 1hfbB1 ASN 286 H 0.06 0.27 -0.29 -0.55 8.53 8.02 1hfbB1 ASN 286 HA 0.04 0.06 0.29 -0.75 4.76 4.40 1hfbB1 ASN 286 HB2 0.05 0.04 -0.48 -0.04 2.88 2.44 1hfbB1 ASN 286 HB3 0.02 0.01 0.23 -0.04 2.79 3.01 1hfbB1 ASN 286 HD21 0.02 -0.01 0.01 -0.04 7.03 7.02 1hfbB1 ASN 286 HD22 0.03 0.00 -0.01 -0.04 7.74 7.72 1hfbB1 LYS 287 H 0.04 0.12 -0.13 -0.55 8.42 7.88 1hfbB1 LYS 287 HA 0.04 -0.05 0.25 -0.75 4.32 3.80 1hfbB1 LYS 287 HB2 0.01 0.29 0.02 -0.04 1.87 2.16 1hfbB1 LYS 287 HB3 0.02 -0.04 0.14 -0.04 1.79 1.88 1hfbB1 LYS 287 HG2 0.03 -0.04 -0.04 -0.04 1.46 1.38 1hfbB1 LYS 287 HG3 0.03 -0.06 -0.35 -0.04 1.46 1.04 1hfbB1 LYS 287 HD2 0.02 0.06 -0.08 -0.04 1.69 1.65 1hfbB1 LYS 287 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1hfbB1 LYS 287 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.90 1hfbB1 LYS 287 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 1hfbB1 ASP 288 H -0.01 0.45 -0.83 -0.55 8.40 7.46 1hfbB1 ASP 288 HA -0.07 0.12 0.94 -0.75 4.63 4.87 1hfbB1 ASP 288 HB2 -0.06 0.14 -0.09 -0.04 2.71 2.65 1hfbB1 ASP 288 HB3 -0.09 0.08 0.13 -0.04 2.70 2.79 1hfbB1 PHE 289 H 0.05 0.22 0.04 -0.55 8.34 8.09 1hfbB1 PHE 289 HA -0.03 0.10 0.34 -0.75 4.62 4.27 1hfbB1 PHE 289 HB2 -0.03 0.03 -0.21 -0.04 3.15 2.91 1hfbB1 PHE 289 HB3 -0.02 0.03 -0.09 -0.04 3.06 2.94 1hfbB1 PHE 289 HD2 -0.01 -0.00 -0.24 -0.04 7.28 6.99 1hfbB1 PHE 289 HE2 -0.00 0.02 0.01 -0.04 7.38 7.37 1hfbB1 PHE 289 HZ 0.00 0.06 -0.01 -0.04 7.32 7.33 1hfbB1 ARG 290 H -0.72 0.09 -0.37 -0.55 8.46 6.90 1hfbB1 ARG 290 HA -0.14 0.05 0.44 -0.75 4.34 3.94 1hfbB1 ARG 290 HB2 -0.30 0.07 -0.02 -0.04 1.90 1.61 1hfbB1 ARG 290 HB3 -0.20 0.04 0.10 -0.04 1.80 1.70 1hfbB1 ARG 290 HG2 -0.58 -0.02 0.02 -0.04 1.67 1.05 1hfbB1 ARG 290 HG3 -1.29 -0.09 0.03 -0.04 1.67 0.27 1hfbB1 ARG 290 HD2 -0.26 0.05 0.00 -0.04 3.22 2.97 1hfbB1 ARG 290 HD3 -0.17 0.03 0.02 -0.04 3.22 3.05 1hfbB1 ASN 291 H -0.11 0.54 -0.42 -0.55 8.53 8.00 1hfbB1 ASN 291 HA -0.08 0.05 0.57 -0.75 4.76 4.54 1hfbB1 ASN 291 HB2 -0.04 0.30 0.24 -0.04 2.88 3.33 1hfbB1 ASN 291 HB3 -0.05 -0.02 0.13 -0.04 2.79 2.81 1hfbB1 ASN 291 HD21 -0.03 -0.09 0.05 -0.04 7.03 6.92 1hfbB1 ASN 291 HD22 -0.02 0.78 0.23 -0.04 7.74 8.69 1hfbB1 GLN 292 H -0.01 0.38 -0.27 -0.55 8.47 8.02 1hfbB1 GLN 292 HA -0.09 0.23 0.50 -0.75 4.36 4.24 1hfbB1 GLN 292 HB2 0.06 0.08 0.14 -0.04 2.15 2.39 1hfbB1 GLN 292 HB3 0.11 -0.07 -0.02 -0.04 2.02 2.00 1hfbB1 GLN 292 HG2 0.05 0.29 -0.20 -0.04 2.40 2.50 1hfbB1 GLN 292 HG3 0.05 0.01 0.10 -0.04 2.39 2.50 1hfbB1 GLN 292 HE21 0.01 0.21 0.24 -0.04 6.97 7.38 1hfbB1 GLN 292 HE22 0.09 -0.01 0.12 -0.04 7.69 7.84 1hfbB1 PRO 293 HA -0.07 0.09 0.56 -0.51 4.44 4.51 1hfbB1 PRO 293 HB2 -0.04 0.05 0.00 -0.04 2.28 2.25 1hfbB1 PRO 293 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 1hfbB1 PRO 293 HG2 -0.05 0.13 0.06 -0.04 2.03 2.14 1hfbB1 PRO 293 HG3 -0.01 -0.02 0.07 -0.04 2.03 2.02 1hfbB1 PRO 293 HD2 -0.02 0.15 -0.23 -0.04 3.68 3.53 1hfbB1 PRO 293 HD3 0.02 0.05 0.06 -0.04 3.65 3.74 1hfbB1 LYS 294 H -0.11 0.26 -0.42 -0.55 8.42 7.59 1hfbB1 LYS 294 HA -0.09 0.05 0.49 -0.75 4.32 4.02 1hfbB1 LYS 294 HB2 -0.09 0.21 0.14 -0.04 1.87 2.09 1hfbB1 LYS 294 HB3 -0.04 -0.02 0.04 -0.04 1.79 1.72 1hfbB1 LYS 294 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.37 1hfbB1 LYS 294 HG3 -0.06 0.04 0.05 -0.04 1.46 1.44 1hfbB1 LYS 294 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 1hfbB1 LYS 294 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 1hfbB1 LYS 294 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1hfbB1 LYS 294 HE3 -0.05 0.03 -0.03 -0.04 2.99 2.89 1hfbB1 VAL 295 H -0.32 0.40 -0.15 -0.55 8.24 7.62 1hfbB1 VAL 295 HA -0.69 0.01 0.49 -0.75 4.13 3.19 1hfbB1 VAL 295 HB -0.72 0.13 0.21 -0.04 2.12 1.70 1hfbB1 VAL 295 HG13 -1.01 -0.03 -0.08 -0.04 0.97 -0.19 1hfbB1 VAL 295 HG23 -0.66 0.09 0.04 -0.04 0.95 0.38 1hfbB1 ASN 296 H -0.51 0.34 -0.25 -0.55 8.53 7.57 1hfbB1 ASN 296 HA -0.63 0.03 0.32 -0.75 4.76 3.73 1hfbB1 ASN 296 HB2 -0.15 0.01 0.14 -0.04 2.88 2.84 1hfbB1 ASN 296 HB3 -0.12 0.21 0.19 -0.04 2.79 3.02 1hfbB1 ASN 296 HD21 0.02 0.18 0.03 -0.04 7.03 7.22 1hfbB1 ASN 296 HD22 -0.02 -0.04 -0.01 -0.04 7.74 7.63 1hfbB1 ASP 297 H -0.14 0.45 -0.17 -0.55 8.40 7.99 1hfbB1 ASP 297 HA -0.05 0.03 0.37 -0.75 4.63 4.23 1hfbB1 ASP 297 HB2 -0.05 0.10 0.13 -0.04 2.71 2.85 1hfbB1 ASP 297 HB3 -0.03 -0.03 0.01 -0.04 2.70 2.62 1hfbB1 VAL 298 H -0.07 0.39 -0.25 -0.55 8.24 7.76 1hfbB1 VAL 298 HA 0.02 -0.01 0.44 -0.75 4.13 3.82 1hfbB1 VAL 298 HB 0.11 0.16 0.16 -0.04 2.12 2.51 1hfbB1 VAL 298 HG13 0.16 -0.02 -0.09 -0.04 0.97 0.98 1hfbB1 VAL 298 HG23 0.12 0.00 0.06 -0.04 0.95 1.09 1hfbB1 VAL 299 H -0.10 0.54 -0.14 -0.55 8.24 7.99 1hfbB1 VAL 299 HA 0.05 0.04 0.55 -0.75 4.13 4.02 1hfbB1 VAL 299 HB -0.01 0.06 0.10 -0.04 2.12 2.23 1hfbB1 VAL 299 HG13 0.13 -0.01 -0.09 -0.04 0.97 0.96 1hfbB1 VAL 299 HG23 0.00 0.05 0.00 -0.04 0.95 0.96 1hfbB1 CYS 300 H -0.02 0.75 -0.02 -0.55 8.50 8.66 1hfbB1 CYS 300 HA 0.02 0.04 0.44 -0.75 4.58 4.33 1hfbB1 CYS 300 HB2 -0.01 0.09 0.18 -0.04 2.97 3.19 1hfbB1 CYS 300 HB3 -0.00 -0.04 0.00 -0.04 2.97 2.88 1hfbB1 GLU 301 H 0.00 0.54 -0.16 -0.55 8.60 8.44 1hfbB1 GLU 301 HA 0.00 0.02 0.38 -0.75 4.29 3.94 1hfbB1 GLU 301 HB2 0.01 0.13 0.18 -0.04 2.09 2.36 1hfbB1 GLU 301 HB3 0.01 -0.04 -0.03 -0.04 1.99 1.88 1hfbB1 GLU 301 HG2 -0.00 0.12 0.05 -0.04 2.34 2.46 1hfbB1 GLU 301 HG3 0.00 -0.07 0.02 -0.04 2.34 2.25 1hfbB1 GLN 302 H 0.02 0.35 -0.22 -0.55 8.47 8.07 1hfbB1 GLN 302 HA 0.02 0.02 0.43 -0.75 4.36 4.06 1hfbB1 GLN 302 HB2 0.04 0.16 0.17 -0.04 2.15 2.47 1hfbB1 GLN 302 HB3 0.03 -0.05 0.02 -0.04 2.02 1.97 1hfbB1 GLN 302 HG2 0.02 -0.08 0.05 -0.04 2.40 2.34 1hfbB1 GLN 302 HG3 0.03 0.15 0.14 -0.04 2.39 2.68 1hfbB1 GLN 302 HE21 0.09 0.25 -0.09 -0.04 6.97 7.18 1hfbB1 GLN 302 HE22 0.07 0.29 -0.06 -0.04 7.69 7.95 1hfbB1 ILE 303 H 0.02 0.56 -0.05 -0.55 8.25 8.23 1hfbB1 ILE 303 HA 0.02 0.14 0.50 -0.75 4.18 4.09 1hfbB1 ILE 303 HB 0.02 -0.04 0.11 -0.04 1.89 1.93 1hfbB1 ILE 303 HG12 0.02 0.12 0.05 -0.04 1.49 1.65 1hfbB1 ILE 303 HG13 0.04 0.09 0.09 -0.04 1.21 1.39 1hfbB1 ILE 303 HG23 0.01 0.05 -0.21 -0.04 0.93 0.73 1hfbB1 ILE 303 HD13 0.03 -0.03 -0.12 -0.04 0.88 0.72 1hfbB1 ALA 304 H 0.01 0.69 -0.03 -0.55 8.40 8.52 1hfbB1 ALA 304 HA 0.00 0.11 0.46 -0.75 4.34 4.16 1hfbB1 ALA 304 HB3 0.00 -0.04 0.12 -0.04 1.41 1.45 1hfbB1 ASN 305 H 0.01 0.42 -0.29 -0.55 8.53 8.12 1hfbB1 ASN 305 HA 0.00 0.04 0.48 -0.75 4.76 4.53 1hfbB1 ASN 305 HB2 0.01 0.04 0.10 -0.04 2.88 2.99 1hfbB1 ASN 305 HB3 0.00 -0.08 0.13 -0.04 2.79 2.80 1hfbB1 ASN 305 HD21 0.00 -0.12 -0.02 -0.04 7.03 6.85 1hfbB1 ASN 305 HD22 0.01 -0.08 -0.06 -0.04 7.74 7.56 1hfbB1 GLY 306 H 0.01 0.35 -0.70 -0.55 8.43 7.55 1hfbB1 GLY 306 HA2 0.00 0.10 0.23 -0.51 4.01 3.83 1hfbB1 GLY 306 HA3 0.01 0.12 0.81 -0.51 4.01 4.44 1hfbB1 GLU 307 H 0.01 0.52 0.21 -0.55 8.60 8.79 1hfbB1 GLU 307 HA 0.01 0.01 0.59 -0.75 4.29 4.14 1hfbB1 GLU 307 HB2 0.02 0.01 -0.02 -0.04 2.09 2.06 1hfbB1 GLU 307 HB3 0.02 -0.02 -0.22 -0.04 1.99 1.73 1hfbB1 GLU 307 HG2 0.03 -0.05 -0.08 -0.04 2.34 2.20 1hfbB1 GLU 307 HG3 0.03 -0.16 -0.18 -0.04 2.34 1.98 1hfbB1 ASN 308 H 0.01 0.18 0.21 -0.55 8.53 8.39 1hfbB1 ASN 308 HA 0.00 0.30 0.71 -0.75 4.76 5.01 1hfbB1 ASN 308 HB2 0.01 -0.06 0.07 -0.04 2.88 2.85 1hfbB1 ASN 308 HB3 0.00 0.06 0.10 -0.04 2.79 2.91 1hfbB1 ASN 308 HD21 0.00 0.03 0.02 -0.04 7.03 7.05 1hfbB1 ASN 308 HD22 0.01 -0.09 0.06 -0.04 7.74 7.67 1hfbB1 ALA 309 H 0.02 -0.01 -0.13 -0.55 8.40 7.73 1hfbB1 ALA 309 HA 0.02 0.22 0.54 -0.75 4.34 4.36 1hfbB1 ALA 309 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 1hfbB1 ILE 310 H 0.02 0.15 -0.42 -0.55 8.25 7.45 1hfbB1 ILE 310 HA 0.03 0.09 0.67 -0.75 4.18 4.22 1hfbB1 ILE 310 HB 0.03 0.13 0.10 -0.04 1.89 2.12 1hfbB1 ILE 310 HG12 0.06 -0.03 -0.10 -0.04 1.49 1.38 1hfbB1 ILE 310 HG13 0.04 -0.10 -0.11 -0.04 1.21 1.00 1hfbB1 ILE 310 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.79 1hfbB1 ILE 310 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.84 1hfbB1 THR 311 H -0.02 0.45 0.18 -0.55 8.28 8.34 1hfbB1 THR 311 HA -0.04 0.28 0.79 -0.75 4.39 4.66 1hfbB1 THR 311 HB -0.11 -0.03 -0.08 -0.04 4.32 4.06 1hfbB1 THR 311 HG23 -0.04 0.02 -0.04 -0.04 1.22 1.12 1hfbB1 GLY 312 H -0.04 0.36 0.21 -0.55 8.43 8.42 1hfbB1 GLY 312 HA2 -0.09 0.19 0.81 -0.51 4.01 4.40 1hfbB1 GLY 312 HA3 -0.13 -0.00 0.31 -0.51 4.01 3.68 1hfbB1 VAL 313 H -0.12 0.73 0.38 -0.55 8.24 8.67 1hfbB1 VAL 313 HA -0.08 0.10 0.90 -0.75 4.13 4.30 1hfbB1 VAL 313 HB -0.74 -0.03 0.07 -0.04 2.12 1.38 1hfbB1 VAL 313 HG13 0.04 0.01 -0.25 -0.04 0.97 0.73 1hfbB1 VAL 313 HG23 -0.27 -0.01 -0.22 -0.04 0.95 0.41 1hfbB1 MET 314 H -0.26 0.54 0.33 -0.55 8.47 8.53 1hfbB1 MET 314 HA -0.15 0.35 0.93 -0.75 4.52 4.88 1hfbB1 MET 314 HB2 -0.02 0.07 -0.23 -0.04 2.15 1.92 1hfbB1 MET 314 HB3 0.01 -0.20 0.04 -0.04 2.03 1.85 1hfbB1 MET 314 HG2 -0.00 -0.10 -0.23 -0.04 2.63 2.26 1hfbB1 MET 314 HG3 -0.02 0.19 0.01 -0.04 2.56 2.69 1hfbB1 MET 314 HE3 0.22 0.02 -0.20 -0.04 2.10 2.11 1hfbB1 ILE 315 H -0.13 0.75 0.30 -0.55 8.25 8.61 1hfbB1 ILE 315 HA -0.09 0.04 0.97 -0.75 4.18 4.34 1hfbB1 ILE 315 HB -0.09 0.01 0.01 -0.04 1.89 1.77 1hfbB1 ILE 315 HG12 -0.37 0.02 -0.18 -0.04 1.49 0.91 1hfbB1 ILE 315 HG13 -0.50 -0.10 -0.64 -0.04 1.21 -0.07 1hfbB1 ILE 315 HG23 0.00 -0.01 -0.28 -0.04 0.93 0.61 1hfbB1 ILE 315 HD13 -0.17 0.02 -0.20 -0.04 0.88 0.49 1hfbB1 GLU 316 H -0.04 0.11 0.07 -0.55 8.60 8.20 1hfbB1 GLU 316 HA -0.09 0.44 0.82 -0.75 4.29 4.71 1hfbB1 GLU 316 HB2 -0.09 -0.06 0.22 -0.04 2.09 2.11 1hfbB1 GLU 316 HB3 -0.09 -0.01 0.02 -0.04 1.99 1.86 1hfbB1 GLU 316 HG2 -0.11 0.18 -0.11 -0.04 2.34 2.26 1hfbB1 GLU 316 HG3 -0.12 -0.09 -0.08 -0.04 2.34 2.00 1hfbB1 SER 317 H -0.04 0.47 0.03 -0.55 8.46 8.37 1hfbB1 SER 317 HA 0.00 0.12 0.89 -0.75 4.49 4.75 1hfbB1 SER 317 HB2 0.09 0.11 -0.11 -0.04 3.95 4.00 1hfbB1 SER 317 HB3 0.05 -0.09 -0.33 -0.04 3.93 3.53 1hfbB1 ASN 318 H 0.09 0.66 0.08 -0.55 8.53 8.81 1hfbB1 ASN 318 HA -0.12 0.15 0.69 -0.75 4.76 4.73 1hfbB1 ASN 318 HB2 -0.08 -0.10 -0.21 -0.04 2.88 2.45 1hfbB1 ASN 318 HB3 -0.03 0.35 0.02 -0.04 2.79 3.09 1hfbB1 ASN 318 HD21 -0.14 -0.03 -0.13 -0.04 7.03 6.69 1hfbB1 ASN 318 HD22 -0.10 -0.07 -0.05 -0.04 7.74 7.49 1hfbB1 ILE 319 H 0.05 0.14 0.16 -0.55 8.25 8.05 1hfbB1 ILE 319 HA 0.24 0.05 0.52 -0.75 4.18 4.23 1hfbB1 ILE 319 HB -0.05 0.05 0.28 -0.04 1.89 2.12 1hfbB1 ILE 319 HG12 0.04 0.03 0.04 -0.04 1.49 1.56 1hfbB1 ILE 319 HG13 0.06 -0.04 0.11 -0.04 1.21 1.31 1hfbB1 ILE 319 HG23 0.06 0.00 -0.06 -0.04 0.93 0.89 1hfbB1 ILE 319 HD13 -0.10 0.01 0.08 -0.04 0.88 0.82 1hfbB1 ASN 320 H 0.00 0.66 0.21 -0.55 8.53 8.86 1hfbB1 ASN 320 HA 0.06 -0.02 0.89 -0.75 4.76 4.93 1hfbB1 ASN 320 HB2 -0.02 0.14 -0.15 -0.04 2.88 2.82 1hfbB1 ASN 320 HB3 0.01 -0.02 0.01 -0.04 2.79 2.75 1hfbB1 ASN 320 HD21 0.09 -0.08 -0.10 -0.04 7.03 6.90 1hfbB1 ASN 320 HD22 0.00 0.27 -0.02 -0.04 7.74 7.95 1hfbB1 GLU 321 H -0.01 0.01 0.09 -0.55 8.60 8.15 1hfbB1 GLU 321 HA -0.23 0.22 0.16 -0.75 4.29 3.69 1hfbB1 GLU 321 HB2 -0.42 0.01 0.22 -0.04 2.09 1.86 1hfbB1 GLU 321 HB3 -0.02 -0.27 0.17 -0.04 1.99 1.82 1hfbB1 GLU 321 HG2 0.03 -0.05 0.10 -0.04 2.34 2.37 1hfbB1 GLU 321 HG3 -0.00 0.08 -0.19 -0.04 2.34 2.19 1hfbB1 GLY 322 H -1.16 0.33 0.28 -0.55 8.43 7.33 1hfbB1 GLY 322 HA2 -0.52 -0.06 0.37 -0.51 4.01 3.29 1hfbB1 GLY 322 HA3 -0.18 0.14 0.50 -0.51 4.01 3.97 1hfbB1 ASN 323 H -0.06 0.24 0.06 -0.55 8.53 8.22 1hfbB1 ASN 323 HA -0.07 0.23 0.43 -0.75 4.76 4.60 1hfbB1 ASN 323 HB2 -0.03 0.16 -0.31 -0.04 2.88 2.66 1hfbB1 ASN 323 HB3 -0.05 -0.06 -0.70 -0.04 2.79 1.94 1hfbB1 ASN 323 HD21 0.03 -0.06 -0.03 -0.04 7.03 6.93 1hfbB1 ASN 323 HD22 0.02 0.33 0.02 -0.04 7.74 8.07 1hfbB1 LYS 335 HA 0.04 -0.10 0.24 -0.75 4.32 3.74 1hfbB1 LYS 335 HB2 -0.01 0.00 0.27 -0.04 1.87 2.09 1hfbB1 LYS 335 HB3 -0.01 -0.01 -0.37 -0.04 1.79 1.37 1hfbB1 LYS 335 HG2 0.01 0.01 -0.10 -0.04 1.46 1.34 1hfbB1 LYS 335 HG3 0.04 0.03 -0.11 -0.04 1.46 1.38 1hfbB1 LYS 335 HD2 0.02 -0.04 0.05 -0.04 1.69 1.69 1hfbB1 LYS 335 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1hfbB1 LYS 335 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1hfbB1 LYS 335 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 1hfbB1 TYR 336 H 0.17 0.08 0.08 -0.55 8.29 8.06 1hfbB1 TYR 336 HA 0.03 0.03 0.47 -0.75 4.56 4.33 1hfbB1 TYR 336 HB2 0.00 0.04 0.11 -0.04 3.06 3.17 1hfbB1 TYR 336 HB3 0.00 0.03 0.08 -0.04 2.98 3.05 1hfbB1 TYR 336 HD2 0.01 0.03 -0.07 -0.04 7.15 7.07 1hfbB1 TYR 336 HE2 -0.01 -0.04 -0.03 -0.04 6.85 6.73 1hfbB1 GLY 337 H -0.82 0.06 0.18 -0.55 8.43 7.31 1hfbB1 GLY 337 HA2 -0.47 -0.07 0.37 -0.51 4.01 3.33 1hfbB1 GLY 337 HA3 -0.30 0.07 0.43 -0.51 4.01 3.70 1hfbB1 VAL 338 H -0.08 0.32 -0.26 -0.55 8.24 7.66 1hfbB1 VAL 338 HA -0.07 0.23 0.91 -0.75 4.13 4.45 1hfbB1 VAL 338 HB -0.05 0.14 -0.22 -0.04 2.12 1.94 1hfbB1 VAL 338 HG13 -0.02 0.04 -0.53 -0.04 0.97 0.42 1hfbB1 VAL 338 HG23 -0.04 0.03 -0.33 -0.04 0.95 0.56 1hfbB1 SER 339 H -0.06 0.26 0.07 -0.55 8.46 8.19 1hfbB1 SER 339 HA 0.07 -0.04 0.40 -0.75 4.49 4.17 1hfbB1 SER 339 HB2 -0.04 -0.10 0.11 -0.04 3.95 3.89 1hfbB1 SER 339 HB3 -0.06 0.25 0.18 -0.04 3.93 4.25 1hfbB1 ILE 340 H 0.08 0.06 0.11 -0.55 8.25 7.95 1hfbB1 ILE 340 HA -0.12 0.23 0.82 -0.75 4.18 4.35 1hfbB1 ILE 340 HB -0.38 0.03 0.15 -0.04 1.89 1.65 1hfbB1 ILE 340 HG12 -0.09 -0.08 -0.05 -0.04 1.49 1.23 1hfbB1 ILE 340 HG13 -0.17 -0.00 -0.35 -0.04 1.21 0.64 1hfbB1 ILE 340 HG23 -0.61 0.03 -0.02 -0.04 0.93 0.29 1hfbB1 ILE 340 HD13 -1.47 0.01 -0.08 -0.04 0.88 -0.71 1hfbB1 THR 341 H 0.06 -0.04 -0.26 -0.55 8.28 7.48 1hfbB1 THR 341 HA 0.10 0.24 0.76 -0.75 4.39 4.74 1hfbB1 THR 341 HB 0.15 -0.03 0.08 -0.04 4.32 4.48 1hfbB1 THR 341 HG23 0.39 0.01 -0.19 -0.04 1.22 1.39 1hfbB1 ASP 342 H 0.08 0.07 0.03 -0.55 8.40 8.03 1hfbB1 ASP 342 HA 0.04 0.14 0.48 -0.75 4.63 4.54 1hfbB1 ASP 342 HB2 0.03 -0.03 0.04 -0.04 2.71 2.71 1hfbB1 ASP 342 HB3 0.01 0.05 0.05 -0.04 2.70 2.76 1hfbB1 ALA 343 H 0.03 0.08 0.09 -0.55 8.40 8.05 1hfbB1 ALA 343 HA -0.14 0.25 0.15 -0.75 4.34 3.85 1hfbB1 ALA 343 HB3 0.01 -0.02 0.04 -0.04 1.41 1.41 1hfbB1 CYS 344 H -0.34 0.44 0.24 -0.55 8.50 8.29 1hfbB1 CYS 344 HA -0.09 0.23 0.88 -0.75 4.58 4.84 1hfbB1 CYS 344 HB2 -0.13 0.05 -0.10 -0.04 2.97 2.75 1hfbB1 CYS 344 HB3 -0.08 0.04 -0.30 -0.04 2.97 2.59 1hfbB1 ILE 345 H -0.01 0.48 0.33 -0.55 8.25 8.50 1hfbB1 ILE 345 HA 0.05 0.02 0.67 -0.75 4.18 4.16 1hfbB1 ILE 345 HB 0.08 -0.08 0.07 -0.04 1.89 1.93 1hfbB1 ILE 345 HG12 0.04 0.14 0.07 -0.04 1.49 1.69 1hfbB1 ILE 345 HG13 0.03 0.08 -0.21 -0.04 1.21 1.07 1hfbB1 ILE 345 HG23 0.21 -0.01 0.02 -0.04 0.93 1.11 1hfbB1 ILE 345 HD13 0.02 -0.01 -0.20 -0.04 0.88 0.65 1hfbB1 GLY 346 H 0.05 0.04 0.11 -0.55 8.43 8.08 1hfbB1 GLY 346 HA2 0.07 0.21 0.02 -0.51 4.01 3.80 1hfbB1 GLY 346 HA3 0.07 -0.05 0.30 -0.51 4.01 3.82 1hfbB1 TRP 347 H 0.28 0.48 0.19 -0.55 7.97 8.37 1hfbB1 TRP 347 HA 0.02 0.14 0.44 -0.75 4.62 4.47 1hfbB1 TRP 347 HB2 0.01 0.08 0.21 -0.04 3.23 3.49 1hfbB1 TRP 347 HB3 0.00 -0.03 0.23 -0.04 3.23 3.39 1hfbB1 TRP 347 HD1 -0.02 -0.02 -0.10 -0.04 7.22 7.03 1hfbB1 TRP 347 HE1 -0.05 0.04 -0.06 -0.04 10.20 10.08 1hfbB1 TRP 347 HE3 -0.22 0.04 -0.13 -0.04 7.59 7.24 1hfbB1 TRP 347 HZ2 -0.11 0.07 -0.10 -0.04 7.44 7.27 1hfbB1 TRP 347 HZ3 -0.65 0.04 -0.15 -0.04 7.13 6.33 1hfbB1 TRP 347 HH2 -0.21 0.06 -0.26 -0.04 7.19 6.74 1hfbB1 GLU 348 H 0.12 0.15 0.05 -0.55 8.60 8.38 1hfbB1 GLU 348 HA -0.16 0.13 0.39 -0.75 4.29 3.89 1hfbB1 GLU 348 HB2 0.02 -0.10 0.13 -0.04 2.09 2.10 1hfbB1 GLU 348 HB3 -0.02 0.07 -0.02 -0.04 1.99 1.97 1hfbB1 GLU 348 HG2 0.08 0.05 0.07 -0.04 2.34 2.50 1hfbB1 GLU 348 HG3 0.12 -0.01 0.10 -0.04 2.34 2.51 1hfbB1 THR 349 H -0.04 0.03 -0.29 -0.55 8.28 7.44 1hfbB1 THR 349 HA -0.07 0.07 0.33 -0.75 4.39 3.97 1hfbB1 THR 349 HB -0.00 0.08 -0.03 -0.04 4.32 4.33 1hfbB1 THR 349 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 1hfbB1 THR 350 H -0.21 0.37 -0.40 -0.55 8.28 7.50 1hfbB1 THR 350 HA -0.15 -0.04 0.29 -0.75 4.39 3.74 1hfbB1 THR 350 HB -0.74 0.15 0.09 -0.04 4.32 3.78 1hfbB1 THR 350 HG23 -0.22 -0.02 -0.19 -0.04 1.22 0.75 1hfbB1 GLU 351 H -0.67 0.61 -0.15 -0.55 8.60 7.84 1hfbB1 GLU 351 HA -0.48 0.04 0.42 -0.75 4.29 3.51 1hfbB1 GLU 351 HB2 -0.91 0.01 0.08 -0.04 2.09 1.24 1hfbB1 GLU 351 HB3 -0.32 0.08 0.16 -0.04 1.99 1.87 1hfbB1 GLU 351 HG2 -0.13 -0.01 -0.10 -0.04 2.34 2.07 1hfbB1 GLU 351 HG3 -0.19 -0.00 0.04 -0.04 2.34 2.14 1hfbB1 ASP 352 H -0.19 0.50 -0.06 -0.55 8.40 8.10 1hfbB1 ASP 352 HA -0.09 0.04 0.41 -0.75 4.63 4.24 1hfbB1 ASP 352 HB2 -0.08 0.05 0.14 -0.04 2.71 2.78 1hfbB1 ASP 352 HB3 -0.05 -0.02 -0.00 -0.04 2.70 2.59 1hfbB1 VAL 353 H -0.10 0.60 -0.10 -0.55 8.24 8.09 1hfbB1 VAL 353 HA -0.03 0.00 0.37 -0.75 4.13 3.72 1hfbB1 VAL 353 HB -0.06 0.11 0.11 -0.04 2.12 2.24 1hfbB1 VAL 353 HG13 0.10 -0.01 -0.25 -0.04 0.97 0.77 1hfbB1 VAL 353 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.90 1hfbB1 LEU 354 H -0.12 0.49 -0.30 -0.55 8.37 7.89 1hfbB1 LEU 354 HA -0.04 0.03 0.42 -0.75 4.35 4.01 1hfbB1 LEU 354 HB2 -0.14 0.10 0.10 -0.04 1.64 1.66 1hfbB1 LEU 354 HB3 -0.07 -0.00 -0.09 -0.04 1.64 1.43 1hfbB1 LEU 354 HG -0.13 0.09 -0.01 -0.04 1.64 1.55 1hfbB1 LEU 354 HD13 -0.13 -0.02 -0.13 -0.04 0.93 0.60 1hfbB1 LEU 354 HD23 -0.07 -0.02 -0.13 -0.04 0.89 0.63 1hfbB1 ARG 355 H -0.08 0.55 -0.06 -0.55 8.46 8.32 1hfbB1 ARG 355 HA -0.04 0.05 0.40 -0.75 4.34 4.00 1hfbB1 ARG 355 HB2 -0.06 0.12 0.22 -0.04 1.90 2.15 1hfbB1 ARG 355 HB3 -0.03 -0.02 -0.04 -0.04 1.80 1.67 1hfbB1 ARG 355 HG2 -0.03 -0.04 0.00 -0.04 1.67 1.56 1hfbB1 ARG 355 HG3 -0.03 0.00 0.04 -0.04 1.67 1.64 1hfbB1 ARG 355 HD2 -0.07 -0.01 0.04 -0.04 3.22 3.14 1hfbB1 ARG 355 HD3 -0.08 0.09 -0.07 -0.04 3.22 3.11 1hfbB1 LYS 356 H -0.04 0.52 -0.16 -0.55 8.42 8.19 1hfbB1 LYS 356 HA -0.02 0.00 0.37 -0.75 4.32 3.92 1hfbB1 LYS 356 HB2 -0.03 0.04 0.10 -0.04 1.87 1.94 1hfbB1 LYS 356 HB3 -0.02 0.12 0.05 -0.04 1.79 1.90 1hfbB1 LYS 356 HG2 -0.01 -0.00 -0.11 -0.04 1.46 1.30 1hfbB1 LYS 356 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.42 1hfbB1 LYS 356 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1hfbB1 LYS 356 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.55 1hfbB1 LYS 356 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1hfbB1 LYS 356 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.93 1hfbB1 LEU 357 H -0.01 0.36 -0.32 -0.55 8.37 7.85 1hfbB1 LEU 357 HA 0.02 -0.00 0.43 -0.75 4.35 4.04 1hfbB1 LEU 357 HB2 0.04 0.01 0.07 -0.04 1.64 1.72 1hfbB1 LEU 357 HB3 -0.01 0.10 0.11 -0.04 1.64 1.80 1hfbB1 LEU 357 HG -0.00 0.05 -0.27 -0.04 1.64 1.37 1hfbB1 LEU 357 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.89 1hfbB1 LEU 357 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.64 1hfbB1 ALA 358 H -0.02 0.62 -0.12 -0.55 8.40 8.33 1hfbB1 ALA 358 HA -0.01 0.06 0.37 -0.75 4.34 4.00 1hfbB1 ALA 358 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 1hfbB1 ALA 359 H -0.01 0.37 -0.31 -0.55 8.40 7.90 1hfbB1 ALA 359 HA -0.01 0.02 0.46 -0.75 4.34 4.06 1hfbB1 ALA 359 HB3 -0.01 0.04 0.10 -0.04 1.41 1.49 1hfbB1 ALA 360 H -0.00 0.47 -0.07 -0.55 8.40 8.25 1hfbB1 ALA 360 HA -0.00 -0.03 0.44 -0.75 4.34 4.00 1hfbB1 ALA 360 HB3 0.01 0.03 0.15 -0.04 1.41 1.56 1hfbB1 VAL 361 H -0.00 0.42 -0.32 -0.55 8.24 7.79 1hfbB1 VAL 361 HA -0.00 0.09 0.35 -0.75 4.13 3.81 1hfbB1 VAL 361 HB -0.01 0.13 0.19 -0.04 2.12 2.39 1hfbB1 VAL 361 HG13 -0.01 0.07 -0.01 -0.04 0.97 0.97 1hfbB1 VAL 361 HG23 -0.01 0.05 0.02 -0.04 0.95 0.97 1hfbB1 ARG 362 H -0.01 0.35 -0.21 -0.55 8.46 8.05 1hfbB1 ARG 362 HA -0.00 0.06 0.49 -0.75 4.34 4.14 1hfbB1 ARG 362 HB2 -0.00 0.09 0.25 -0.04 1.90 2.19 1hfbB1 ARG 362 HB3 -0.00 -0.08 0.04 -0.04 1.80 1.72 1hfbB1 ARG 362 HG2 -0.01 0.01 0.01 -0.04 1.67 1.64 1hfbB1 ARG 362 HG3 -0.01 0.24 0.08 -0.04 1.67 1.95 1hfbB1 ARG 362 HD2 -0.00 -0.04 0.00 -0.04 3.22 3.14 1hfbB1 ARG 362 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.12 1hfbB1 GLN 363 H -0.00 0.71 0.10 -0.55 8.47 8.73 1hfbB1 GLN 363 HA -0.00 -0.08 0.39 -0.75 4.36 3.91 1hfbB1 GLN 363 HB2 -0.00 0.07 0.20 -0.04 2.15 2.37 1hfbB1 GLN 363 HB3 -0.00 0.10 0.14 -0.04 2.02 2.22 1hfbB1 GLN 363 HG2 -0.00 -0.07 0.05 -0.04 2.40 2.34 1hfbB1 GLN 363 HG3 -0.00 -0.05 0.02 -0.04 2.39 2.32 1hfbB1 GLN 363 HE21 -0.00 -0.03 0.00 -0.04 6.97 6.90 1hfbB1 GLN 363 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.62 1hfbB1 ARG 364 H -0.00 0.77 -0.19 -0.55 8.46 8.48 1hfbB1 ARG 364 HA 0.00 0.05 0.44 -0.75 4.34 4.08 1hfbB1 ARG 364 HB2 0.00 0.14 -0.02 -0.04 1.90 1.98 1hfbB1 ARG 364 HB3 -0.00 0.13 0.08 -0.04 1.80 1.97 1hfbB1 ARG 364 HG2 -0.00 -0.04 -0.19 -0.04 1.67 1.40 1hfbB1 ARG 364 HG3 0.00 -0.15 0.04 -0.04 1.67 1.52 1hfbB1 ARG 364 HD2 0.00 -0.10 -0.33 -0.04 3.22 2.76 1hfbB1 ARG 364 HD3 0.00 -0.03 0.01 -0.04 3.22 3.17 1hfbB1 ARG 365 H -0.00 0.43 -0.38 -0.55 8.46 7.95 1hfbB1 ARG 365 HA -0.00 0.02 0.47 -0.75 4.34 4.07 1hfbB1 ARG 365 HB2 -0.00 0.21 0.33 -0.04 1.90 2.40 1hfbB1 ARG 365 HB3 -0.00 -0.14 -0.00 -0.04 1.80 1.61 1hfbB1 ARG 365 HG2 -0.00 -0.05 0.07 -0.04 1.67 1.64 1hfbB1 ARG 365 HG3 -0.01 0.21 0.07 -0.04 1.67 1.90 1hfbB1 ARG 365 HD2 -0.00 -0.08 0.01 -0.04 3.22 3.10 1hfbB1 ARG 365 HD3 -0.01 -0.05 0.00 -0.04 3.22 3.13 1hfbB1 GLU 366 H -0.00 0.44 -0.02 -0.55 8.60 8.47 1hfbB1 GLU 366 HA -0.00 -0.05 0.42 -0.75 4.29 3.91 1hfbB1 GLU 366 HB2 -0.00 0.00 0.16 -0.04 2.09 2.21 1hfbB1 GLU 366 HB3 -0.00 0.05 0.10 -0.04 1.99 2.10 1hfbB1 GLU 366 HG2 -0.00 -0.07 0.02 -0.04 2.34 2.25 1hfbB1 GLU 366 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 1hfbB1 VAL 367 H -0.00 0.64 -0.02 -0.55 8.24 8.31 1hfbB1 VAL 367 HA 0.00 -0.07 0.35 -0.75 4.13 3.65 1hfbB1 VAL 367 HB 0.00 0.12 0.12 -0.04 2.12 2.32 1hfbB1 VAL 367 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.71 1hfbB1 VAL 367 HG23 0.00 0.04 0.05 -0.04 0.95 0.99 1hfbB1 ASN 368 H 0.00 0.59 -0.21 -0.55 8.53 8.36 1hfbB1 ASN 368 HA 0.00 -0.03 0.42 -0.75 4.76 4.40 1hfbB1 ASN 368 HB2 -0.00 0.09 0.14 -0.04 2.88 3.06 1hfbB1 ASN 368 HB3 0.00 -0.12 0.09 -0.04 2.79 2.72 1hfbB1 ASN 368 HD21 0.00 -0.09 -0.09 -0.04 7.03 6.81 1hfbB1 ASN 368 HD22 -0.00 -0.04 -0.13 -0.04 7.74 7.52 1hfbB1 LYS 369 H 0.00 0.39 -0.63 -0.55 8.42 7.62 1hfbB1 LYS 369 HA 0.00 0.05 0.40 -0.75 4.32 4.02 1hfbB1 LYS 369 HB2 -0.00 0.32 0.20 -0.04 1.87 2.35 1hfbB1 LYS 369 HB3 0.00 -0.15 0.10 -0.04 1.79 1.70 1hfbB1 LYS 369 HG2 -0.00 -0.06 0.00 -0.04 1.46 1.36 1hfbB1 LYS 369 HG3 -0.00 0.26 0.03 -0.04 1.46 1.71 1hfbB1 LYS 369 HD2 -0.00 -0.08 0.03 -0.04 1.69 1.60 1hfbB1 LYS 369 HD3 -0.00 -0.06 -0.00 -0.04 1.68 1.58 1hfbB1 LYS 369 HE2 -0.00 0.07 0.07 -0.04 2.99 3.09 1hfbB1 LYS 369 HE3 -0.00 -0.10 0.01 -0.04 2.99 2.85