============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. TYR 8 0.840 36.080 25.650 19.305 -99.200 -91.000 TRP 16 1.040 39.485 26.162 26.287 -99.200 -91.000 TRP6 16 1.020 41.097 27.810 26.792 -99.200 -91.000 TYR 35 0.840 32.682 16.641 14.763 -99.200 -91.000 PHE 39 1.000 24.263 18.528 14.033 -99.200 -91.000 HIS 51 0.900 20.298 34.728 18.371 -99.200 -91.000 TRP 57 1.040 34.486 36.212 13.072 -99.200 -91.000 TRP6 57 1.020 35.935 34.744 11.924 -99.200 -91.000 TYR 59 0.840 30.117 31.871 15.583 -99.200 -91.000 HIS 91 0.900 37.481 13.116 43.377 -99.200 -91.000 TYR 99 0.840 43.678 12.496 49.435 -99.200 -91.000 PHE 121 1.000 43.611 15.677 20.983 -99.200 -91.000 TYR 131 0.840 38.739 14.692 5.094 -99.200 -91.000 TRP 136 1.040 49.868 27.947 10.676 -99.200 -91.000 TRP6 136 1.020 51.617 27.080 12.014 -99.200 -91.000 TYR 140 0.840 42.620 27.185 22.929 -99.200 -91.000 TYR 151 0.840 53.785 18.887 15.639 -99.200 -91.000 PHE 154 1.000 49.566 16.435 8.557 -99.200 -91.000 HIS 164 0.900 43.602 29.707 31.157 -99.200 -91.000 PHE 167 1.000 48.339 34.256 28.391 -99.200 -91.000 HIS 199 0.900 48.194 22.656 32.988 -99.200 -91.000 PHE 200 1.000 57.715 21.134 36.858 -99.200 -91.000 TRP 202 1.040 59.610 25.496 36.260 -99.200 -91.000 TRP6 202 1.020 59.920 25.654 38.597 -99.200 -91.000 TYR 208 0.840 56.654 48.049 33.715 -99.200 -91.000 HIS 210 0.900 63.816 51.447 33.926 -99.200 -91.000 PHE 217 1.000 58.636 35.416 42.512 -99.200 -91.000 PHE 220 1.000 55.422 39.673 45.643 -99.200 -91.000 HIS 223 0.900 56.754 41.437 53.217 -99.200 -91.000 TYR 224 0.840 53.885 40.029 50.693 -99.200 -91.000 TYR 229 0.840 50.668 40.031 46.721 -99.200 -91.000 TRP 236 1.040 43.706 31.158 51.086 -99.200 -91.000 TRP6 236 1.020 43.219 28.838 51.083 -99.200 -91.000 PHE 241 1.000 38.718 27.260 38.485 -99.200 -91.000 HIS 245 0.900 49.866 34.078 43.946 -99.200 -91.000 PHE 249 1.000 55.392 34.226 46.971 -99.200 -91.000 PHE 252 1.000 62.909 33.040 43.538 -99.200 -91.000 TYR 255 0.840 63.242 23.011 42.248 -99.200 -91.000 HIS 265 0.900 46.839 23.971 36.510 -99.200 -91.000 PHE 269 1.000 53.497 19.044 35.973 -99.200 -91.000 TYR 274 0.840 54.344 21.982 47.611 -99.200 -91.000 TRP 281 1.040 52.037 23.618 51.746 -99.200 -91.000 TRP6 281 1.020 54.019 24.899 51.518 -99.200 -91.000 PHE 283 1.000 47.459 23.461 46.646 -99.200 -91.000 HIS 284 0.900 40.512 26.659 47.535 -99.200 -91.000 PHE 290 1.000 34.095 24.248 40.669 -99.200 -91.000 PHE 359 1.000 58.535 36.986 14.452 -99.200 -91.000 HIS 383 0.900 56.386 15.104 35.819 -99.200 -91.000 PHE 403 1.000 51.884 -1.148 36.397 -99.200 -91.000 PHE 406 1.000 49.059 4.347 37.528 -99.200 -91.000 PHE 423 1.000 47.796 1.031 33.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fefC1 LEU 7 HA -0.02 -0.19 0.27 -0.75 4.35 3.66 3fefC1 LEU 7 HB2 0.01 -0.05 0.08 -0.04 1.64 1.63 3fefC1 LEU 7 HB3 0.01 0.00 0.04 -0.04 1.64 1.66 3fefC1 LEU 7 HG -0.00 0.06 -0.11 -0.04 1.64 1.54 3fefC1 LEU 7 HD13 0.00 -0.03 0.05 -0.04 0.93 0.91 3fefC1 LEU 7 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 3fefC1 ASP 8 H -0.05 0.04 0.15 -0.55 8.40 8.00 3fefC1 ASP 8 HA -0.18 0.53 0.93 -0.75 4.63 5.15 3fefC1 ASP 8 HB2 -0.07 -0.08 -0.01 -0.04 2.71 2.51 3fefC1 ASP 8 HB3 -0.12 -0.10 0.02 -0.04 2.70 2.45 3fefC1 GLN 9 H -0.19 0.13 0.05 -0.55 8.47 7.91 3fefC1 GLN 9 HA -0.12 -0.05 0.39 -0.75 4.36 3.84 3fefC1 GLN 9 HB2 -0.05 0.15 -0.05 -0.04 2.15 2.16 3fefC1 GLN 9 HB3 -0.03 -0.03 0.26 -0.04 2.02 2.17 3fefC1 GLN 9 HG2 -0.05 -0.02 0.04 -0.04 2.40 2.33 3fefC1 GLN 9 HG3 -0.08 -0.02 -0.01 -0.04 2.39 2.24 3fefC1 GLN 9 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.85 3fefC1 GLN 9 HE22 -0.04 -0.00 -0.01 -0.04 7.69 7.60 3fefC1 ILE 10 H -0.18 0.57 0.12 -0.55 8.25 8.20 3fefC1 ILE 10 HA 0.05 0.10 0.72 -0.75 4.18 4.30 3fefC1 ILE 10 HB 0.11 -0.01 -0.12 -0.04 1.89 1.83 3fefC1 ILE 10 HG12 -0.04 0.19 -0.20 -0.04 1.49 1.41 3fefC1 ILE 10 HG13 0.13 -0.01 -0.16 -0.04 1.21 1.13 3fefC1 ILE 10 HG23 0.26 -0.04 -0.19 -0.04 0.93 0.92 3fefC1 ILE 10 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.79 3fefC1 LYS 11 H 0.11 0.18 0.22 -0.55 8.42 8.37 3fefC1 LYS 11 HA 0.15 0.26 1.05 -0.75 4.32 5.03 3fefC1 LYS 11 HB2 0.06 0.01 -0.04 -0.04 1.87 1.85 3fefC1 LYS 11 HB3 0.07 0.09 0.25 -0.04 1.79 2.16 3fefC1 LYS 11 HG2 0.06 0.20 -0.30 -0.04 1.46 1.38 3fefC1 LYS 11 HG3 0.08 -0.17 -0.32 -0.04 1.46 1.01 3fefC1 LYS 11 HD2 0.10 0.02 -0.07 -0.04 1.69 1.70 3fefC1 LYS 11 HD3 0.06 -0.05 -0.09 -0.04 1.68 1.56 3fefC1 LYS 11 HE2 0.07 0.02 -0.19 -0.04 2.99 2.85 3fefC1 LYS 11 HE3 0.07 -0.18 -0.09 -0.04 2.99 2.75 3fefC1 ILE 12 H 0.20 0.74 0.36 -0.55 8.25 9.00 3fefC1 ILE 12 HA 0.11 0.20 1.08 -0.75 4.18 4.82 3fefC1 ILE 12 HB 0.05 0.01 0.09 -0.04 1.89 2.00 3fefC1 ILE 12 HG12 0.09 -0.01 -0.10 -0.04 1.49 1.42 3fefC1 ILE 12 HG13 0.23 -0.01 -0.42 -0.04 1.21 0.97 3fefC1 ILE 12 HG23 0.07 -0.04 -0.31 -0.04 0.93 0.62 3fefC1 ILE 12 HD13 -0.32 -0.01 -0.18 -0.04 0.88 0.33 3fefC1 ALA 13 H 0.08 0.74 0.37 -0.55 8.40 9.04 3fefC1 ALA 13 HA 0.12 0.18 1.04 -0.75 4.34 4.93 3fefC1 ALA 13 HB3 0.07 0.05 0.01 -0.04 1.41 1.49 3fefC1 TYR 14 H 0.24 0.76 0.26 -0.55 8.29 9.00 3fefC1 TYR 14 HA 0.09 0.20 1.06 -0.75 4.56 5.15 3fefC1 TYR 14 HB2 0.08 0.07 -0.14 -0.04 3.06 3.03 3fefC1 TYR 14 HB3 0.10 -0.11 0.14 -0.04 2.98 3.07 3fefC1 TYR 14 HD2 0.08 -0.05 -0.48 -0.04 7.15 6.66 3fefC1 TYR 14 HE2 0.11 0.06 -0.32 -0.04 6.85 6.65 3fefC1 ILE 15 H -0.06 0.80 0.26 -0.55 8.25 8.70 3fefC1 ILE 15 HA 0.29 0.06 0.86 -0.75 4.18 4.63 3fefC1 ILE 15 HB -0.00 0.01 0.18 -0.04 1.89 2.05 3fefC1 ILE 15 HG12 0.08 -0.04 -0.12 -0.04 1.49 1.37 3fefC1 ILE 15 HG13 0.03 0.08 -0.12 -0.04 1.21 1.17 3fefC1 ILE 15 HG23 0.14 -0.02 -0.11 -0.04 0.93 0.89 3fefC1 ILE 15 HD13 -0.03 0.01 -0.09 -0.04 0.88 0.73 3fefC1 GLY 16 H 0.20 0.44 0.36 -0.55 8.43 8.89 3fefC1 GLY 16 HA2 0.12 -0.11 0.42 -0.51 4.01 3.93 3fefC1 GLY 16 HA3 0.20 0.30 0.79 -0.51 4.01 4.79 3fefC1 GLY 17 H 0.21 0.73 0.29 -0.55 8.43 9.12 3fefC1 GLY 17 HA2 -0.11 0.05 0.15 -0.51 4.01 3.59 3fefC1 GLY 17 HA3 0.08 0.09 0.30 -0.51 4.01 3.97 3fefC1 GLY 18 H 0.02 0.02 -0.62 -0.55 8.43 7.31 3fefC1 GLY 18 HA2 -0.06 0.30 0.32 -0.51 4.01 4.05 3fefC1 GLY 18 HA3 -0.03 -0.13 0.10 -0.51 4.01 3.44 3fefC1 SER 19 H 0.02 0.17 -0.23 -0.55 8.46 7.88 3fefC1 SER 19 HA 0.06 0.00 0.24 -0.75 4.49 4.04 3fefC1 SER 19 HB2 0.21 0.51 0.23 -0.04 3.95 4.86 3fefC1 SER 19 HB3 0.03 -0.10 -0.03 -0.04 3.93 3.79 3fefC1 GLN 20 H 0.02 -0.12 0.20 -0.55 8.47 8.02 3fefC1 GLN 20 HA -0.05 0.26 0.69 -0.75 4.36 4.50 3fefC1 GLN 20 HB2 -0.02 -0.06 0.01 -0.04 2.15 2.03 3fefC1 GLN 20 HB3 -0.05 0.04 0.13 -0.04 2.02 2.10 3fefC1 GLN 20 HG2 -0.04 0.21 -0.11 -0.04 2.40 2.42 3fefC1 GLN 20 HG3 -0.02 -0.03 -0.29 -0.04 2.39 2.01 3fefC1 GLN 20 HE21 -0.03 -0.06 -0.17 -0.04 6.97 6.67 3fefC1 GLN 20 HE22 -0.04 0.06 -0.05 -0.04 7.69 7.62 3fefC1 GLY 21 H -0.00 -0.20 0.10 -0.55 8.43 7.78 3fefC1 GLY 21 HA2 -0.19 0.31 0.82 -0.51 4.01 4.44 3fefC1 GLY 21 HA3 -0.22 0.02 0.39 -0.51 4.01 3.70 3fefC1 TRP 22 H -0.06 0.17 0.10 -0.55 7.97 7.64 3fefC1 TRP 22 HA -0.09 0.07 0.20 -0.75 4.62 4.05 3fefC1 TRP 22 HB2 0.09 0.02 0.03 -0.04 3.23 3.33 3fefC1 TRP 22 HB3 -0.25 0.05 -0.05 -0.04 3.23 2.94 3fefC1 TRP 22 HD1 0.06 -0.00 0.04 -0.04 7.22 7.27 3fefC1 TRP 22 HE1 0.07 0.08 0.02 -0.04 10.20 10.33 3fefC1 TRP 22 HE3 -0.47 -0.02 -0.05 -0.04 7.59 7.01 3fefC1 TRP 22 HZ2 -0.00 0.01 0.04 -0.04 7.44 7.45 3fefC1 TRP 22 HZ3 0.08 -0.08 -0.07 -0.04 7.13 7.01 3fefC1 TRP 22 HH2 0.17 -0.11 -0.03 -0.04 7.19 7.17 3fefC1 ALA 23 H 0.12 -0.02 -0.38 -0.55 8.40 7.58 3fefC1 ALA 23 HA -0.29 0.08 0.28 -0.75 4.34 3.66 3fefC1 ALA 23 HB3 -0.33 0.04 -0.17 -0.04 1.41 0.91 3fefC1 ARG 24 H -0.08 0.07 -0.43 -0.55 8.46 7.47 3fefC1 ARG 24 HA -0.10 0.10 0.24 -0.75 4.34 3.83 3fefC1 ARG 24 HB2 -0.09 0.08 -0.04 -0.04 1.90 1.81 3fefC1 ARG 24 HB3 -0.08 0.01 -0.04 -0.04 1.80 1.65 3fefC1 ARG 24 HG2 -0.08 -0.15 -0.16 -0.04 1.67 1.24 3fefC1 ARG 24 HG3 -0.08 0.06 0.00 -0.04 1.67 1.62 3fefC1 ARG 24 HD2 -0.09 0.01 -0.04 -0.04 3.22 3.07 3fefC1 ARG 24 HD3 -0.12 -0.00 -0.10 -0.04 3.22 2.96 3fefC1 SER 25 H -0.06 0.31 -0.32 -0.55 8.46 7.84 3fefC1 SER 25 HA -0.05 0.07 0.36 -0.75 4.49 4.12 3fefC1 SER 25 HB2 -0.15 0.01 -0.02 -0.04 3.95 3.75 3fefC1 SER 25 HB3 -0.04 0.01 0.00 -0.04 3.93 3.86 3fefC1 LEU 26 H 0.05 0.62 -0.25 -0.55 8.37 8.24 3fefC1 LEU 26 HA 0.05 -0.13 0.33 -0.75 4.35 3.84 3fefC1 LEU 26 HB2 0.19 -0.08 0.01 -0.04 1.64 1.72 3fefC1 LEU 26 HB3 0.05 0.21 0.11 -0.04 1.64 1.98 3fefC1 LEU 26 HG -0.05 0.02 0.01 -0.04 1.64 1.59 3fefC1 LEU 26 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.82 3fefC1 LEU 26 HD23 0.18 0.00 -0.11 -0.04 0.89 0.92 3fefC1 SER 28 HA 0.00 -0.02 0.32 -0.75 4.49 4.03 3fefC1 SER 28 HB2 -0.02 -0.01 0.16 -0.04 3.95 4.04 3fefC1 SER 28 HB3 -0.01 0.10 0.09 -0.04 3.93 4.08 3fefC1 ASP 29 H -0.00 0.52 -0.55 -0.55 8.40 7.82 3fefC1 ASP 29 HA 0.01 -0.05 0.21 -0.75 4.63 4.05 3fefC1 ASP 29 HB2 0.01 0.13 0.12 -0.04 2.71 2.93 3fefC1 ASP 29 HB3 0.02 -0.09 -0.04 -0.04 2.70 2.54 3fefC1 LEU 30 H -0.06 0.75 0.18 -0.55 8.37 8.69 3fefC1 LEU 30 HA -0.10 0.02 0.45 -0.75 4.35 3.97 3fefC1 LEU 30 HB2 -0.19 0.06 -0.02 -0.04 1.64 1.45 3fefC1 LEU 30 HB3 -0.84 0.00 -0.12 -0.04 1.64 0.65 3fefC1 LEU 30 HG -0.28 0.04 0.02 -0.04 1.64 1.38 3fefC1 LEU 30 HD13 -0.75 -0.01 -0.13 -0.04 0.93 -0.01 3fefC1 LEU 30 HD23 -0.79 -0.01 -0.09 -0.04 0.89 -0.03 3fefC1 SER 31 H 0.05 0.21 -0.25 -0.55 8.46 7.92 3fefC1 SER 31 HA 0.22 -0.02 0.21 -0.75 4.49 4.15 3fefC1 SER 31 HB2 0.10 -0.18 0.17 -0.04 3.95 4.01 3fefC1 SER 31 HB3 0.11 0.03 0.03 -0.04 3.93 4.06 3fefC1 ILE 32 H 0.07 0.24 -0.60 -0.55 8.25 7.41 3fefC1 ILE 32 HA 0.07 0.25 1.10 -0.75 4.18 4.85 3fefC1 ILE 32 HB 0.04 -0.06 0.04 -0.04 1.89 1.86 3fefC1 ILE 32 HG12 0.03 0.12 -0.21 -0.04 1.49 1.38 3fefC1 ILE 32 HG13 0.04 0.17 -0.13 -0.04 1.21 1.25 3fefC1 ILE 32 HG23 0.03 0.01 -0.27 -0.04 0.93 0.66 3fefC1 ILE 32 HD13 0.02 -0.06 -0.16 -0.04 0.88 0.64 3fefC1 ASP 33 H 0.11 0.39 -0.01 -0.55 8.40 8.35 3fefC1 ASP 33 HA 0.07 -0.01 0.72 -0.75 4.63 4.65 3fefC1 ASP 33 HB2 0.09 0.06 0.12 -0.04 2.71 2.94 3fefC1 ASP 33 HB3 0.17 0.08 0.10 -0.04 2.70 3.02 3fefC1 GLU 34 H 0.06 0.10 0.19 -0.55 8.60 8.40 3fefC1 GLU 34 HA 0.06 0.18 0.48 -0.75 4.29 4.26 3fefC1 GLU 34 HB2 0.03 -0.04 0.05 -0.04 2.09 2.09 3fefC1 GLU 34 HB3 0.03 0.01 0.11 -0.04 1.99 2.09 3fefC1 GLU 34 HG2 0.05 0.09 -0.11 -0.04 2.34 2.32 3fefC1 GLU 34 HG3 0.04 -0.01 0.09 -0.04 2.34 2.41 3fefC1 ARG 35 H 0.07 -0.05 -0.29 -0.55 8.46 7.64 3fefC1 ARG 35 HA 0.03 0.11 0.21 -0.75 4.34 3.93 3fefC1 ARG 35 HB2 0.07 -0.03 0.04 -0.04 1.90 1.93 3fefC1 ARG 35 HB3 0.04 0.08 0.08 -0.04 1.80 1.96 3fefC1 ARG 35 HG2 0.03 0.03 0.00 -0.04 1.67 1.68 3fefC1 ARG 35 HG3 0.04 -0.15 0.02 -0.04 1.67 1.53 3fefC1 ARG 35 HD2 0.03 0.19 0.07 -0.04 3.22 3.47 3fefC1 ARG 35 HD3 0.02 -0.05 0.03 -0.04 3.22 3.18 3fefC1 SER 37 HA -1.43 -0.08 0.21 -0.75 4.49 2.43 3fefC1 SER 37 HB2 -0.39 -0.05 0.13 -0.04 3.95 3.60 3fefC1 SER 37 HB3 -0.27 0.02 0.01 -0.04 3.93 3.65 3fefC1 GLY 38 H -1.36 0.46 0.30 -0.55 8.43 7.28 3fefC1 GLY 38 HA2 -0.35 -0.14 0.42 -0.51 4.01 3.44 3fefC1 GLY 38 HA3 -0.48 0.25 0.80 -0.51 4.01 4.08 3fefC1 THR 39 H 0.06 0.73 0.40 -0.55 8.28 8.92 3fefC1 THR 39 HA 0.11 0.18 1.10 -0.75 4.39 5.02 3fefC1 THR 39 HB 0.04 0.08 0.06 -0.04 4.32 4.46 3fefC1 THR 39 HG23 -0.02 -0.01 -0.15 -0.04 1.22 0.99 3fefC1 VAL 40 H -0.04 0.67 0.29 -0.55 8.24 8.61 3fefC1 VAL 40 HA 0.09 0.32 1.00 -0.75 4.13 4.79 3fefC1 VAL 40 HB -0.40 -0.04 0.07 -0.04 2.12 1.70 3fefC1 VAL 40 HG13 0.14 -0.03 -0.26 -0.04 0.97 0.78 3fefC1 VAL 40 HG23 -0.26 -0.00 -0.24 -0.04 0.95 0.41 3fefC1 ALA 41 H 0.11 0.66 0.31 -0.55 8.40 8.93 3fefC1 ALA 41 HA 0.11 0.23 0.96 -0.75 4.34 4.89 3fefC1 ALA 41 HB3 0.10 0.00 0.09 -0.04 1.41 1.56 3fefC1 LEU 42 H 0.13 0.79 0.31 -0.55 8.37 9.05 3fefC1 LEU 42 HA 0.19 0.10 0.71 -0.75 4.35 4.60 3fefC1 LEU 42 HB2 0.05 -0.05 0.03 -0.04 1.64 1.63 3fefC1 LEU 42 HB3 0.03 -0.04 -0.01 -0.04 1.64 1.57 3fefC1 LEU 42 HG 0.18 0.04 -0.19 -0.04 1.64 1.64 3fefC1 LEU 42 HD13 0.06 0.01 -0.22 -0.04 0.93 0.73 3fefC1 LEU 42 HD23 0.00 0.03 -0.07 -0.04 0.89 0.81 3fefC1 TYR 43 H 0.27 0.72 0.45 -0.55 8.29 9.18 3fefC1 TYR 43 HA 0.12 0.37 1.05 -0.75 4.56 5.35 3fefC1 TYR 43 HB2 0.09 0.09 -0.20 -0.04 3.06 3.00 3fefC1 TYR 43 HB3 0.09 0.02 -0.01 -0.04 2.98 3.04 3fefC1 TYR 43 HD2 0.08 0.05 -0.31 -0.04 7.15 6.92 3fefC1 TYR 43 HE2 0.03 0.16 -0.17 -0.04 6.85 6.83 3fefC1 ASP 44 H -0.89 0.42 0.02 -0.55 8.40 7.40 3fefC1 ASP 44 HA -0.33 -0.02 0.59 -0.75 4.63 4.11 3fefC1 ASP 44 HB2 -0.09 0.01 -0.50 -0.04 2.71 2.09 3fefC1 ASP 44 HB3 -0.14 0.20 -0.19 -0.04 2.70 2.53 3fefC1 LEU 45 H -0.18 0.16 0.11 -0.55 8.37 7.91 3fefC1 LEU 45 HA -0.07 0.10 0.38 -0.75 4.35 4.01 3fefC1 LEU 45 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.64 3fefC1 LEU 45 HB3 0.01 0.07 0.09 -0.04 1.64 1.77 3fefC1 LEU 45 HG 0.02 -0.06 0.13 -0.04 1.64 1.69 3fefC1 LEU 45 HD13 0.04 0.03 0.05 -0.04 0.93 1.01 3fefC1 LEU 45 HD23 0.13 0.00 0.04 -0.04 0.89 1.02 3fefC1 ASP 46 H -0.06 -0.00 -0.40 -0.55 8.40 7.39 3fefC1 ASP 46 HA 0.02 0.13 0.64 -0.75 4.63 4.67 3fefC1 ASP 46 HB2 -0.00 0.06 0.06 -0.04 2.71 2.78 3fefC1 ASP 46 HB3 -0.02 -0.04 0.14 -0.04 2.70 2.73 3fefC1 PHE 47 H 0.15 0.30 0.22 -0.55 8.34 8.46 3fefC1 PHE 47 HA -0.07 0.11 0.26 -0.75 4.62 4.17 3fefC1 PHE 47 HB2 -0.03 0.12 0.15 -0.04 3.15 3.35 3fefC1 PHE 47 HB3 -0.02 -0.03 0.11 -0.04 3.06 3.09 3fefC1 PHE 47 HD2 -0.01 0.03 -0.10 -0.04 7.28 7.17 3fefC1 PHE 47 HE2 0.03 -0.03 -0.36 -0.04 7.38 6.98 3fefC1 PHE 47 HZ 0.02 0.10 -0.12 -0.04 7.32 7.28 3fefC1 GLU 48 H 0.07 0.09 -0.13 -0.55 8.60 8.09 3fefC1 GLU 48 HA -0.08 0.10 0.34 -0.75 4.29 3.90 3fefC1 GLU 48 HB2 0.02 0.06 0.09 -0.04 2.09 2.22 3fefC1 GLU 48 HB3 0.02 -0.06 0.09 -0.04 1.99 1.99 3fefC1 GLU 48 HG2 -0.03 0.04 -0.50 -0.04 2.34 1.80 3fefC1 GLU 48 HG3 -0.01 0.05 -0.04 -0.04 2.34 2.30 3fefC1 ALA 49 H -0.05 0.12 -0.32 -0.55 8.40 7.60 3fefC1 ALA 49 HA -0.07 0.10 0.44 -0.75 4.34 4.07 3fefC1 ALA 49 HB3 -0.04 0.05 0.09 -0.04 1.41 1.46 3fefC1 ALA 50 H -0.14 0.34 -0.17 -0.55 8.40 7.89 3fefC1 ALA 50 HA -0.10 0.18 0.25 -0.75 4.34 3.92 3fefC1 ALA 50 HB3 -0.18 0.01 -0.12 -0.04 1.41 1.08 3fefC1 GLN 51 H -0.34 0.54 -0.20 -0.55 8.47 7.92 3fefC1 GLN 51 HA -0.22 -0.03 0.41 -0.75 4.36 3.77 3fefC1 GLN 51 HB2 -0.23 0.16 0.20 -0.04 2.15 2.24 3fefC1 GLN 51 HB3 -0.14 -0.00 -0.01 -0.04 2.02 1.84 3fefC1 GLN 51 HG2 -0.30 -0.02 0.05 -0.04 2.40 2.09 3fefC1 GLN 51 HG3 -0.95 0.03 -0.01 -0.04 2.39 1.42 3fefC1 GLN 51 HE21 0.12 -0.01 -0.02 -0.04 6.97 7.02 3fefC1 GLN 51 HE22 0.03 0.02 -0.00 -0.04 7.69 7.70 3fefC1 LYS 52 H -0.11 0.41 -0.12 -0.55 8.42 8.04 3fefC1 LYS 52 HA -0.06 0.03 0.46 -0.75 4.32 4.00 3fefC1 LYS 52 HB2 -0.07 0.09 0.07 -0.04 1.87 1.92 3fefC1 LYS 52 HB3 -0.05 -0.01 0.05 -0.04 1.79 1.74 3fefC1 LYS 52 HG2 -0.05 -0.05 0.03 -0.04 1.46 1.35 3fefC1 LYS 52 HG3 -0.07 0.31 0.15 -0.04 1.46 1.81 3fefC1 LYS 52 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.59 3fefC1 LYS 52 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 3fefC1 LYS 52 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.87 3fefC1 LYS 52 HE3 -0.03 -0.09 -0.14 -0.04 2.99 2.69 3fefC1 ASN 53 H -0.10 0.46 -0.19 -0.55 8.53 8.14 3fefC1 ASN 53 HA -0.13 0.04 0.60 -0.75 4.76 4.51 3fefC1 ASN 53 HB2 -0.11 0.15 0.20 -0.04 2.88 3.08 3fefC1 ASN 53 HB3 -0.15 -0.08 -0.06 -0.04 2.79 2.45 3fefC1 ASN 53 HD21 -0.10 0.33 -0.39 -0.04 7.03 6.83 3fefC1 ASN 53 HD22 -0.11 0.90 0.22 -0.04 7.74 8.70 3fefC1 GLU 54 H -0.09 0.50 -0.19 -0.55 8.60 8.28 3fefC1 GLU 54 HA -0.00 -0.03 0.33 -0.75 4.29 3.83 3fefC1 GLU 54 HB2 -0.05 -0.07 0.10 -0.04 2.09 2.03 3fefC1 GLU 54 HB3 -0.05 0.28 0.26 -0.04 1.99 2.44 3fefC1 GLU 54 HG2 0.03 0.09 -0.18 -0.04 2.34 2.24 3fefC1 GLU 54 HG3 0.06 -0.12 -0.23 -0.04 2.34 2.01 3fefC1 VAL 55 H -0.05 0.64 0.03 -0.55 8.24 8.31 3fefC1 VAL 55 HA 0.01 0.02 0.29 -0.75 4.13 3.70 3fefC1 VAL 55 HB -0.00 0.02 0.17 -0.04 2.12 2.26 3fefC1 VAL 55 HG13 0.13 0.01 -0.15 -0.04 0.97 0.92 3fefC1 VAL 55 HG23 0.01 -0.00 0.02 -0.04 0.95 0.94 3fefC1 ILE 56 H -0.05 0.56 -0.19 -0.55 8.25 8.03 3fefC1 ILE 56 HA 0.06 0.14 0.22 -0.75 4.18 3.85 3fefC1 ILE 56 HB -0.11 -0.00 0.12 -0.04 1.89 1.86 3fefC1 ILE 56 HG12 -0.05 0.08 -0.05 -0.04 1.49 1.43 3fefC1 ILE 56 HG13 -0.05 0.13 0.10 -0.04 1.21 1.35 3fefC1 ILE 56 HG23 -0.08 -0.00 -0.11 -0.04 0.93 0.70 3fefC1 ILE 56 HD13 -0.07 -0.03 -0.01 -0.04 0.88 0.73 3fefC1 GLY 57 H -0.25 0.90 -0.18 -0.55 8.43 8.36 3fefC1 GLY 57 HA2 -0.50 -0.05 0.49 -0.51 4.01 3.44 3fefC1 GLY 57 HA3 -1.15 0.00 0.29 -0.51 4.01 2.64 3fefC1 ASN 58 H -0.09 0.62 -0.21 -0.55 8.53 8.30 3fefC1 ASN 58 HA 0.11 0.09 0.55 -0.75 4.76 4.75 3fefC1 ASN 58 HB2 -0.06 0.14 0.15 -0.04 2.88 3.06 3fefC1 ASN 58 HB3 -0.07 -0.06 0.19 -0.04 2.79 2.81 3fefC1 ASN 58 HD21 0.11 0.43 0.20 -0.04 7.03 7.74 3fefC1 ASN 58 HD22 0.03 -0.06 0.01 -0.04 7.74 7.68 3fefC1 HIS 59 H 0.03 0.27 -0.70 -0.55 8.41 7.46 3fefC1 HIS 59 HA 0.01 0.14 0.78 -0.75 4.63 4.80 3fefC1 HIS 59 HB2 -0.04 0.09 -0.22 -0.04 3.26 3.06 3fefC1 HIS 59 HB3 -0.02 -0.10 -0.06 -0.04 3.20 2.98 3fefC1 HIS 59 HD2 -0.00 -0.00 0.05 -0.04 6.97 6.97 3fefC1 HIS 59 HE1 -0.01 -0.11 -0.06 -0.04 7.75 7.52 3fefC1 SER 60 H 0.05 0.37 -0.26 -0.55 8.46 8.07 3fefC1 SER 60 HA 0.05 0.14 0.91 -0.75 4.49 4.84 3fefC1 SER 60 HB2 0.03 0.26 0.17 -0.04 3.95 4.38 3fefC1 SER 60 HB3 0.05 -0.14 0.09 -0.04 3.93 3.89 3fefC1 GLY 61 H 0.07 0.07 0.13 -0.55 8.43 8.15 3fefC1 GLY 61 HA2 0.09 0.12 0.39 -0.51 4.01 4.09 3fefC1 GLY 61 HA3 0.15 -0.07 0.38 -0.51 4.01 3.97 3fefC1 ASN 62 H 0.10 0.10 0.24 -0.55 8.53 8.42 3fefC1 ASN 62 HA 0.04 0.20 0.61 -0.75 4.76 4.87 3fefC1 ASN 62 HB2 0.03 0.01 -0.03 -0.04 2.88 2.84 3fefC1 ASN 62 HB3 0.02 0.02 0.12 -0.04 2.79 2.92 3fefC1 ASN 62 HD21 0.04 0.03 0.01 -0.04 7.03 7.06 3fefC1 ASN 62 HD22 0.02 -0.01 0.01 -0.04 7.74 7.73 3fefC1 GLY 63 H 0.10 0.27 -0.21 -0.55 8.43 8.05 3fefC1 GLY 63 HA2 0.08 0.15 0.25 -0.51 4.01 3.98 3fefC1 GLY 63 HA3 0.03 0.15 0.73 -0.51 4.01 4.41 3fefC1 ARG 64 H 0.08 -0.14 -0.01 -0.55 8.46 7.83 3fefC1 ARG 64 HA -0.11 0.11 0.47 -0.75 4.34 4.05 3fefC1 ARG 64 HB2 0.06 -0.05 0.12 -0.04 1.90 2.00 3fefC1 ARG 64 HB3 0.24 -0.10 0.08 -0.04 1.80 1.98 3fefC1 ARG 64 HG2 -0.40 -0.04 -0.18 -0.04 1.67 1.01 3fefC1 ARG 64 HG3 -0.11 0.04 0.04 -0.04 1.67 1.61 3fefC1 ARG 64 HD2 0.43 -0.00 -0.06 -0.04 3.22 3.54 3fefC1 ARG 64 HD3 0.30 0.18 0.04 -0.04 3.22 3.69 3fefC1 TRP 65 H 0.25 0.04 -0.21 -0.55 7.97 7.50 3fefC1 TRP 65 HA -0.09 0.36 0.92 -0.75 4.62 5.05 3fefC1 TRP 65 HB2 -0.00 -0.06 -0.09 -0.04 3.23 3.04 3fefC1 TRP 65 HB3 -0.42 -0.01 -0.23 -0.04 3.23 2.53 3fefC1 TRP 65 HD1 0.03 -0.06 -0.32 -0.04 7.22 6.83 3fefC1 TRP 65 HE1 0.02 0.15 -0.07 -0.04 10.20 10.25 3fefC1 TRP 65 HE3 -0.18 -0.03 -0.54 -0.04 7.59 6.80 3fefC1 TRP 65 HZ2 0.01 0.05 -0.17 -0.04 7.44 7.29 3fefC1 TRP 65 HZ3 -0.03 0.10 -0.33 -0.04 7.13 6.82 3fefC1 TRP 65 HH2 0.01 -0.02 -0.28 -0.04 7.19 6.85 3fefC1 ARG 66 H -0.01 0.58 0.32 -0.55 8.46 8.80 3fefC1 ARG 66 HA 0.11 0.15 0.89 -0.75 4.34 4.73 3fefC1 ARG 66 HB2 0.00 0.06 0.05 -0.04 1.90 1.98 3fefC1 ARG 66 HB3 -0.00 -0.03 0.15 -0.04 1.80 1.88 3fefC1 ARG 66 HG2 0.04 -0.05 -0.20 -0.04 1.67 1.42 3fefC1 ARG 66 HG3 0.06 0.03 0.06 -0.04 1.67 1.78 3fefC1 ARG 66 HD2 0.01 0.03 0.01 -0.04 3.22 3.24 3fefC1 ARG 66 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.13 3fefC1 TYR 67 H 0.26 0.22 0.17 -0.55 8.29 8.39 3fefC1 TYR 67 HA 0.09 0.22 0.94 -0.75 4.56 5.06 3fefC1 TYR 67 HB2 0.02 0.08 0.06 -0.04 3.06 3.18 3fefC1 TYR 67 HB3 0.02 -0.08 -0.03 -0.04 2.98 2.85 3fefC1 TYR 67 HD2 0.04 0.03 -0.21 -0.04 7.15 6.97 3fefC1 TYR 67 HE2 0.02 0.01 -0.14 -0.04 6.85 6.70 3fefC1 GLU 68 H 0.16 0.46 0.30 -0.55 8.60 8.97 3fefC1 GLU 68 HA 0.08 0.08 0.79 -0.75 4.29 4.49 3fefC1 GLU 68 HB2 0.07 0.10 -0.31 -0.04 2.09 1.91 3fefC1 GLU 68 HB3 0.08 -0.01 -0.01 -0.04 1.99 2.01 3fefC1 GLU 68 HG2 0.09 0.09 -0.37 -0.04 2.34 2.11 3fefC1 GLU 68 HG3 0.07 -0.01 0.03 -0.04 2.34 2.39 3fefC1 ALA 69 H 0.02 0.15 0.13 -0.55 8.40 8.15 3fefC1 ALA 69 HA 0.02 0.15 0.71 -0.75 4.34 4.47 3fefC1 ALA 69 HB3 -0.29 0.01 -0.07 -0.04 1.41 1.02 3fefC1 VAL 70 H 0.19 0.81 0.38 -0.55 8.24 9.07 3fefC1 VAL 70 HA 0.27 0.19 0.94 -0.75 4.13 4.78 3fefC1 VAL 70 HB 0.13 -0.13 0.01 -0.04 2.12 2.09 3fefC1 VAL 70 HG13 0.11 0.08 -0.31 -0.04 0.97 0.82 3fefC1 VAL 70 HG23 0.19 0.02 -0.26 -0.04 0.95 0.86 3fefC1 SER 71 H 0.15 0.17 0.14 -0.55 8.46 8.37 3fefC1 SER 71 HA 0.23 0.14 0.40 -0.75 4.49 4.50 3fefC1 SER 71 HB2 -0.17 0.01 0.10 -0.04 3.95 3.85 3fefC1 SER 71 HB3 -0.57 0.03 0.05 -0.04 3.93 3.40 3fefC1 THR 72 H 0.13 0.15 -0.14 -0.55 8.28 7.87 3fefC1 THR 72 HA 0.04 0.27 1.00 -0.75 4.39 4.95 3fefC1 THR 72 HB -0.10 -0.05 0.03 -0.04 4.32 4.17 3fefC1 THR 72 HG23 -0.02 0.03 -0.20 -0.04 1.22 1.00 3fefC1 LEU 73 H -0.49 0.23 0.10 -0.55 8.37 7.66 3fefC1 LEU 73 HA -0.54 0.09 0.38 -0.75 4.35 3.53 3fefC1 LEU 73 HB2 -0.23 -0.04 0.14 -0.04 1.64 1.47 3fefC1 LEU 73 HB3 -0.13 0.11 -0.11 -0.04 1.64 1.47 3fefC1 LEU 73 HG -0.49 -0.05 0.01 -0.04 1.64 1.07 3fefC1 LEU 73 HD13 -0.08 0.02 -0.05 -0.04 0.93 0.78 3fefC1 LEU 73 HD23 -0.20 0.01 -0.04 -0.04 0.89 0.62 3fefC1 LYS 74 H -0.21 0.07 -0.19 -0.55 8.42 7.54 3fefC1 LYS 74 HA -0.55 0.14 0.16 -0.75 4.32 3.31 3fefC1 LYS 74 HB2 -0.76 0.06 0.03 -0.04 1.87 1.16 3fefC1 LYS 74 HB3 -0.31 -0.10 0.02 -0.04 1.79 1.36 3fefC1 LYS 74 HG2 -0.35 0.01 -0.43 -0.04 1.46 0.65 3fefC1 LYS 74 HG3 -0.90 0.07 -0.08 -0.04 1.46 0.50 3fefC1 LYS 74 HD2 -0.65 0.04 -0.04 -0.04 1.69 0.99 3fefC1 LYS 74 HD3 -0.25 -0.04 -0.06 -0.04 1.68 1.29 3fefC1 LYS 74 HE2 -0.16 -0.02 -0.07 -0.04 2.99 2.69 3fefC1 LYS 74 HE3 -0.27 0.05 -0.06 -0.04 2.99 2.67 3fefC1 LYS 75 H -0.15 -0.05 -0.39 -0.55 8.42 7.28 3fefC1 LYS 75 HA -0.09 0.12 0.41 -0.75 4.32 4.00 3fefC1 LYS 75 HB2 -0.05 -0.12 0.07 -0.04 1.87 1.73 3fefC1 LYS 75 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 3fefC1 LYS 75 HG2 0.03 0.05 -0.10 -0.04 1.46 1.40 3fefC1 LYS 75 HG3 -0.02 0.08 0.02 -0.04 1.46 1.51 3fefC1 LYS 75 HD2 0.02 0.06 -0.00 -0.04 1.69 1.72 3fefC1 LYS 75 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.64 3fefC1 LYS 75 HE2 -0.00 -0.07 0.04 -0.04 2.99 2.91 3fefC1 LYS 75 HE3 0.05 -0.15 0.07 -0.04 2.99 2.93 3fefC1 ALA 76 H -0.05 0.43 -0.15 -0.55 8.40 8.09 3fefC1 ALA 76 HA 0.06 0.01 0.29 -0.75 4.34 3.95 3fefC1 ALA 76 HB3 0.05 -0.02 -0.02 -0.04 1.41 1.38 3fefC1 LEU 77 H -0.06 0.49 -0.29 -0.55 8.37 7.96 3fefC1 LEU 77 HA 0.03 0.02 0.15 -0.75 4.35 3.80 3fefC1 LEU 77 HB2 0.03 -0.00 -0.10 -0.04 1.64 1.53 3fefC1 LEU 77 HB3 0.07 0.01 -0.20 -0.04 1.64 1.49 3fefC1 LEU 77 HG -0.03 -0.01 -0.11 -0.04 1.64 1.45 3fefC1 LEU 77 HD13 0.07 -0.02 -0.36 -0.04 0.93 0.57 3fefC1 LEU 77 HD23 0.02 0.00 -0.14 -0.04 0.89 0.73 3fefC1 SER 78 H -0.05 0.31 -0.28 -0.55 8.46 7.89 3fefC1 SER 78 HA 0.02 0.06 0.36 -0.75 4.49 4.17 3fefC1 SER 78 HB2 -0.09 0.03 0.15 -0.04 3.95 4.00 3fefC1 SER 78 HB3 -0.03 0.08 0.12 -0.04 3.93 4.06 3fefC1 ALA 79 H 0.03 0.18 0.25 -0.55 8.40 8.31 3fefC1 ALA 79 HA 0.03 -0.00 0.36 -0.75 4.34 3.97 3fefC1 ALA 79 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 3fefC1 ALA 80 H 0.04 0.51 -0.21 -0.55 8.40 8.19 3fefC1 ALA 80 HA 0.07 0.02 0.55 -0.75 4.34 4.22 3fefC1 ALA 80 HB3 0.06 0.02 -0.02 -0.04 1.41 1.43 3fefC1 ASP 81 H 0.09 0.42 0.40 -0.55 8.40 8.77 3fefC1 ASP 81 HA 0.09 0.11 0.73 -0.75 4.63 4.80 3fefC1 ASP 81 HB2 0.12 0.00 0.15 -0.04 2.71 2.94 3fefC1 ASP 81 HB3 0.12 -0.02 0.12 -0.04 2.70 2.88 3fefC1 ILE 82 H 0.10 0.36 0.28 -0.55 8.25 8.44 3fefC1 ILE 82 HA 0.14 0.36 1.03 -0.75 4.18 4.96 3fefC1 ILE 82 HB 0.10 -0.07 0.08 -0.04 1.89 1.95 3fefC1 ILE 82 HG12 0.13 -0.07 -0.44 -0.04 1.49 1.07 3fefC1 ILE 82 HG13 0.11 -0.03 -0.13 -0.04 1.21 1.12 3fefC1 ILE 82 HG23 0.07 -0.03 -0.16 -0.04 0.93 0.78 3fefC1 ILE 82 HD13 0.14 0.02 -0.04 -0.04 0.88 0.96 3fefC1 VAL 83 H 0.07 0.78 0.38 -0.55 8.24 8.92 3fefC1 VAL 83 HA 0.03 0.22 0.99 -0.75 4.13 4.62 3fefC1 VAL 83 HB 0.02 -0.02 0.08 -0.04 2.12 2.16 3fefC1 VAL 83 HG13 -0.00 -0.04 -0.18 -0.04 0.97 0.71 3fefC1 VAL 83 HG23 0.03 0.03 -0.21 -0.04 0.95 0.76 3fefC1 ILE 84 H -0.06 0.75 0.35 -0.55 8.25 8.75 3fefC1 ILE 84 HA -0.10 0.32 1.10 -0.75 4.18 4.75 3fefC1 ILE 84 HB -0.43 -0.02 0.12 -0.04 1.89 1.52 3fefC1 ILE 84 HG12 0.06 -0.01 -0.08 -0.04 1.49 1.42 3fefC1 ILE 84 HG13 0.01 0.01 -0.31 -0.04 1.21 0.88 3fefC1 ILE 84 HG23 -0.28 -0.03 -0.23 -0.04 0.93 0.35 3fefC1 ILE 84 HD13 0.17 -0.01 -0.16 -0.04 0.88 0.84 3fefC1 ILE 85 H -0.11 0.70 0.37 -0.55 8.25 8.66 3fefC1 ILE 85 HA -0.10 0.28 1.17 -0.75 4.18 4.78 3fefC1 ILE 85 HB 0.08 -0.10 0.17 -0.04 1.89 2.00 3fefC1 ILE 85 HG12 -0.04 0.02 -0.21 -0.04 1.49 1.21 3fefC1 ILE 85 HG13 -0.02 0.02 -0.46 -0.04 1.21 0.70 3fefC1 ILE 85 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.74 3fefC1 ILE 85 HD13 0.07 0.01 -0.16 -0.04 0.88 0.76 3fefC1 SER 86 H 0.01 0.77 0.14 -0.55 8.46 8.83 3fefC1 SER 86 HA 0.10 0.07 0.83 -0.75 4.49 4.74 3fefC1 SER 86 HB2 0.04 0.03 -0.18 -0.04 3.95 3.81 3fefC1 SER 86 HB3 0.31 0.03 0.06 -0.04 3.93 4.29 3fefC1 ILE 87 H 0.18 0.15 0.06 -0.55 8.25 8.09 3fefC1 ILE 87 HA 0.15 0.22 1.16 -0.75 4.18 4.95 3fefC1 ILE 87 HB 0.09 0.00 0.07 -0.04 1.89 2.01 3fefC1 ILE 87 HG12 0.13 -0.06 -0.07 -0.04 1.49 1.45 3fefC1 ILE 87 HG13 0.20 0.07 -0.36 -0.04 1.21 1.08 3fefC1 ILE 87 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.75 3fefC1 ILE 87 HD13 -0.06 0.02 -0.14 -0.04 0.88 0.66 3fefC1 LEU 88 H 0.11 0.15 0.16 -0.55 8.37 8.24 3fefC1 LEU 88 HA 0.14 0.23 0.81 -0.75 4.35 4.78 3fefC1 LEU 88 HB2 0.12 -0.07 0.02 -0.04 1.64 1.67 3fefC1 LEU 88 HB3 0.09 -0.07 0.19 -0.04 1.64 1.81 3fefC1 LEU 88 HG 0.09 0.30 -0.34 -0.04 1.64 1.65 3fefC1 LEU 88 HD13 0.11 0.01 -0.06 -0.04 0.93 0.95 3fefC1 LEU 88 HD23 0.07 -0.06 -0.07 -0.04 0.89 0.80 3fefC1 PRO 89 HA 0.11 -0.01 0.51 -0.51 4.44 4.53 3fefC1 PRO 89 HB2 0.11 0.07 0.18 -0.04 2.28 2.60 3fefC1 PRO 89 HB3 0.16 0.00 0.02 -0.04 2.02 2.16 3fefC1 PRO 89 HG2 0.12 0.19 0.15 -0.04 2.03 2.45 3fefC1 PRO 89 HG3 0.21 -0.04 0.00 -0.04 2.03 2.16 3fefC1 PRO 89 HD2 0.12 0.10 0.13 -0.04 3.68 3.99 3fefC1 PRO 89 HD3 0.16 0.16 0.15 -0.04 3.65 4.08 3fefC1 GLY 90 H 0.07 0.17 0.27 -0.55 8.43 8.39 3fefC1 GLY 90 HA2 0.05 -0.03 0.35 -0.51 4.01 3.87 3fefC1 GLY 90 HA3 0.05 0.19 0.71 -0.51 4.01 4.45 3fefC1 SER 91 H 0.04 0.08 0.16 -0.55 8.46 8.20 3fefC1 SER 91 HA 0.05 0.25 0.74 -0.75 4.49 4.78 3fefC1 SER 91 HB2 0.03 -0.10 0.19 -0.04 3.95 4.03 3fefC1 SER 91 HB3 0.03 0.08 0.06 -0.04 3.93 4.06 3fefC1 LEU 92 H 0.04 0.13 0.16 -0.55 8.37 8.16 3fefC1 LEU 92 HA 0.06 0.18 0.47 -0.75 4.35 4.30 3fefC1 LEU 92 HB2 0.04 -0.05 0.11 -0.04 1.64 1.70 3fefC1 LEU 92 HB3 0.05 0.05 0.03 -0.04 1.64 1.73 3fefC1 LEU 92 HG 0.05 -0.03 0.02 -0.04 1.64 1.63 3fefC1 LEU 92 HD13 0.03 0.00 -0.10 -0.04 0.93 0.82 3fefC1 LEU 92 HD23 0.07 0.02 -0.04 -0.04 0.89 0.90 3fefC1 ASP 93 H 0.04 -0.04 -0.12 -0.55 8.40 7.73 3fefC1 ASP 93 HA 0.04 0.14 0.59 -0.75 4.63 4.65 3fefC1 ASP 93 HB2 0.03 -0.08 0.06 -0.04 2.71 2.67 3fefC1 ASP 93 HB3 0.03 0.08 -0.03 -0.04 2.70 2.73 3fefC1 ASP 94 H 0.04 -0.08 -0.27 -0.55 8.40 7.55 3fefC1 ASP 94 HA 0.03 0.10 0.32 -0.75 4.63 4.32 3fefC1 ASP 94 HB2 0.04 0.22 0.14 -0.04 2.71 3.07 3fefC1 ASP 94 HB3 0.03 0.09 0.13 -0.04 2.70 2.91 3fefC1 GLU 96 HA 0.19 -0.18 0.36 -0.75 4.29 3.90 3fefC1 GLU 96 HB2 0.09 -0.02 0.15 -0.04 2.09 2.27 3fefC1 GLU 96 HB3 0.07 0.19 0.05 -0.04 1.99 2.26 3fefC1 GLU 96 HG2 0.08 0.04 -0.12 -0.04 2.34 2.30 3fefC1 GLU 96 HG3 0.20 -0.10 0.06 -0.04 2.34 2.45 3fefC1 VAL 97 H 0.05 0.50 -0.89 -0.55 8.24 7.36 3fefC1 VAL 97 HA 0.05 -0.06 0.60 -0.75 4.13 3.96 3fefC1 VAL 97 HB 0.03 0.19 0.24 -0.04 2.12 2.54 3fefC1 VAL 97 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 3fefC1 VAL 97 HG23 0.02 0.02 0.03 -0.04 0.95 0.98 3fefC1 ASP 98 H 0.03 0.62 0.20 -0.55 8.40 8.70 3fefC1 ASP 98 HA 0.04 0.05 0.29 -0.75 4.63 4.26 3fefC1 ASP 98 HB2 0.02 -0.04 -0.04 -0.04 2.71 2.61 3fefC1 ASP 98 HB3 0.03 -0.03 0.02 -0.04 2.70 2.68 3fefC1 VAL 99 H -0.04 0.11 -0.48 -0.55 8.24 7.29 3fefC1 VAL 99 HA -0.09 0.04 0.25 -0.75 4.13 3.57 3fefC1 VAL 99 HB -0.30 -0.02 0.02 -0.04 2.12 1.78 3fefC1 VAL 99 HG13 -0.37 -0.01 -0.15 -0.04 0.97 0.40 3fefC1 VAL 99 HG23 -0.03 -0.01 -0.11 -0.04 0.95 0.75 3fefC1 HIS 100 H -0.01 0.39 -0.00 -0.55 8.41 8.24 3fefC1 HIS 100 HA -0.04 0.16 0.94 -0.75 4.63 4.93 3fefC1 HIS 100 HB2 0.01 0.22 0.16 -0.04 3.26 3.61 3fefC1 HIS 100 HB3 -0.01 -0.06 0.05 -0.04 3.20 3.14 3fefC1 HIS 100 HD2 0.03 0.10 0.13 -0.04 6.97 7.18 3fefC1 HIS 100 HE1 0.05 0.02 0.03 -0.04 7.75 7.80 3fefC1 LEU 101 H 0.06 0.41 0.23 -0.55 8.37 8.53 3fefC1 LEU 101 HA 0.04 -0.04 0.45 -0.75 4.35 4.05 3fefC1 LEU 101 HB2 0.04 -0.05 0.22 -0.04 1.64 1.80 3fefC1 LEU 101 HB3 0.04 0.19 0.10 -0.04 1.64 1.93 3fefC1 LEU 101 HG 0.04 -0.03 -0.16 -0.04 1.64 1.44 3fefC1 LEU 101 HD13 0.02 -0.03 0.10 -0.04 0.93 0.98 3fefC1 LEU 101 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 3fefC1 PRO 102 HA 0.04 0.02 0.35 -0.51 4.44 4.34 3fefC1 PRO 102 HB2 -0.03 0.16 -0.12 -0.04 2.28 2.24 3fefC1 PRO 102 HB3 0.04 -0.04 0.03 -0.04 2.02 2.01 3fefC1 PRO 102 HG2 0.02 0.05 -0.04 -0.04 2.03 2.02 3fefC1 PRO 102 HG3 0.10 0.02 -0.06 -0.04 2.03 2.04 3fefC1 PRO 102 HD2 -0.01 0.07 -0.54 -0.04 3.68 3.16 3fefC1 PRO 102 HD3 0.04 0.27 -0.03 -0.04 3.65 3.88 3fefC1 GLU 103 H -0.08 0.54 -0.52 -0.55 8.60 8.00 3fefC1 GLU 103 HA -0.41 0.12 0.39 -0.75 4.29 3.64 3fefC1 GLU 103 HB2 -0.10 0.18 0.16 -0.04 2.09 2.28 3fefC1 GLU 103 HB3 -0.27 -0.10 0.03 -0.04 1.99 1.61 3fefC1 GLU 103 HG2 -1.19 -0.07 0.03 -0.04 2.34 1.07 3fefC1 GLU 103 HG3 -0.27 0.11 0.17 -0.04 2.34 2.30 3fefC1 ARG 104 H -0.02 0.46 -0.14 -0.55 8.46 8.20 3fefC1 ARG 104 HA 0.01 0.02 0.39 -0.75 4.34 4.01 3fefC1 ARG 104 HB2 0.02 -0.06 0.11 -0.04 1.90 1.93 3fefC1 ARG 104 HB3 0.01 0.06 0.16 -0.04 1.80 1.99 3fefC1 ARG 104 HG2 0.02 0.03 -0.05 -0.04 1.67 1.64 3fefC1 ARG 104 HG3 0.03 -0.04 -0.40 -0.04 1.67 1.21 3fefC1 ARG 104 HD2 0.02 -0.07 -0.01 -0.04 3.22 3.12 3fefC1 ARG 104 HD3 0.02 0.07 0.03 -0.04 3.22 3.30 3fefC1 CYS 105 H -0.00 0.40 -0.51 -0.55 8.50 7.84 3fefC1 CYS 105 HA 0.04 0.14 0.88 -0.75 4.58 4.88 3fefC1 CYS 105 HB2 0.04 0.12 0.04 -0.04 2.97 3.13 3fefC1 CYS 105 HB3 0.05 -0.07 0.14 -0.04 2.97 3.05 3fefC1 GLY 106 H -0.00 0.63 -0.25 -0.55 8.43 8.26 3fefC1 GLY 106 HA2 0.14 0.02 0.30 -0.51 4.01 3.96 3fefC1 GLY 106 HA3 0.09 0.04 0.44 -0.51 4.01 4.08 3fefC1 ILE 107 H -0.04 0.37 -0.19 -0.55 8.25 7.85 3fefC1 ILE 107 HA 0.07 0.13 0.84 -0.75 4.18 4.46 3fefC1 ILE 107 HB -0.03 0.00 -0.01 -0.04 1.89 1.82 3fefC1 ILE 107 HG12 0.01 0.15 0.02 -0.04 1.49 1.63 3fefC1 ILE 107 HG13 0.02 0.03 -0.26 -0.04 1.21 0.96 3fefC1 ILE 107 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 3fefC1 ILE 107 HD13 0.00 -0.05 -0.05 -0.04 0.88 0.74 3fefC1 TYR 108 H 0.23 0.20 0.13 -0.55 8.29 8.30 3fefC1 TYR 108 HA 0.04 0.19 0.88 -0.75 4.56 4.91 3fefC1 TYR 108 HB2 0.04 -0.02 -0.02 -0.04 3.06 3.02 3fefC1 TYR 108 HB3 0.04 0.01 -0.04 -0.04 2.98 2.95 3fefC1 TYR 108 HD2 0.05 0.05 -0.12 -0.04 7.15 7.09 3fefC1 TYR 108 HE2 0.04 -0.02 -0.04 -0.04 6.85 6.80 3fefC1 GLN 109 H 0.08 0.33 0.16 -0.55 8.47 8.49 3fefC1 GLN 109 HA 0.06 0.12 0.87 -0.75 4.36 4.66 3fefC1 GLN 109 HB2 -0.04 0.23 0.07 -0.04 2.15 2.37 3fefC1 GLN 109 HB3 -0.00 -0.22 -0.06 -0.04 2.02 1.70 3fefC1 GLN 109 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.33 3fefC1 GLN 109 HG3 -0.01 0.07 -0.49 -0.04 2.39 1.92 3fefC1 GLN 109 HE21 -0.01 0.35 0.12 -0.04 6.97 7.39 3fefC1 GLN 109 HE22 -0.05 0.17 -0.03 -0.04 7.69 7.74 3fefC1 SER 110 H 0.09 0.15 0.13 -0.55 8.46 8.27 3fefC1 SER 110 HA 0.08 0.09 0.80 -0.75 4.49 4.70 3fefC1 SER 110 HB2 0.14 0.06 0.15 -0.04 3.95 4.26 3fefC1 SER 110 HB3 0.27 0.03 0.06 -0.04 3.93 4.25 3fefC1 VAL 111 H 0.03 -0.08 0.07 -0.55 8.24 7.72 3fefC1 VAL 111 HA 0.02 0.31 1.00 -0.75 4.13 4.71 3fefC1 VAL 111 HB 0.08 -0.14 0.09 -0.04 2.12 2.11 3fefC1 VAL 111 HG13 0.15 0.00 -0.09 -0.04 0.97 0.99 3fefC1 VAL 111 HG23 -0.18 0.04 -0.23 -0.04 0.95 0.54 3fefC1 GLY 112 H 0.03 0.02 0.14 -0.55 8.43 8.07 3fefC1 GLY 112 HA2 0.00 0.05 0.29 -0.51 4.01 3.84 3fefC1 GLY 112 HA3 0.00 0.18 0.23 -0.51 4.01 3.91 3fefC1 ASP 113 H 0.10 -0.02 -0.18 -0.55 8.40 7.74 3fefC1 ASP 113 HA 0.08 0.35 0.79 -0.75 4.63 5.09 3fefC1 ASP 113 HB2 0.13 0.05 0.02 -0.04 2.71 2.87 3fefC1 ASP 113 HB3 0.13 0.09 -0.18 -0.04 2.70 2.70 3fefC1 THR 114 H 0.05 -0.01 -0.13 -0.55 8.28 7.64 3fefC1 THR 114 HA 0.06 0.16 0.85 -0.75 4.39 4.71 3fefC1 THR 114 HB 0.14 -0.11 0.08 -0.04 4.32 4.38 3fefC1 THR 114 HG23 0.19 0.03 -0.17 -0.04 1.22 1.23 3fefC1 VAL 115 H -0.18 0.03 0.08 -0.55 8.24 7.63 3fefC1 VAL 115 HA -0.10 0.28 0.68 -0.75 4.13 4.23 3fefC1 VAL 115 HB -0.22 -0.12 0.23 -0.04 2.12 1.97 3fefC1 VAL 115 HG13 -0.38 0.02 -0.12 -0.04 0.97 0.45 3fefC1 VAL 115 HG23 -0.88 0.02 -0.12 -0.04 0.95 -0.08 3fefC1 GLY 116 H -0.13 0.19 0.13 -0.55 8.43 8.07 3fefC1 GLY 116 HA2 -0.13 0.08 0.35 -0.51 4.01 3.80 3fefC1 GLY 116 HA3 -0.10 0.09 0.60 -0.51 4.01 4.10 3fefC1 PRO 117 HA -0.16 0.09 0.34 -0.51 4.44 4.20 3fefC1 PRO 117 HB2 0.11 0.15 -0.03 -0.04 2.28 2.47 3fefC1 PRO 117 HB3 0.01 0.07 0.03 -0.04 2.02 2.09 3fefC1 PRO 117 HG2 -0.03 0.10 0.00 -0.04 2.03 2.06 3fefC1 PRO 117 HG3 -0.18 0.09 -0.02 -0.04 2.03 1.88 3fefC1 PRO 117 HD2 -0.07 0.10 0.16 -0.04 3.68 3.83 3fefC1 PRO 117 HD3 -0.16 0.10 0.09 -0.04 3.65 3.64 3fefC1 GLY 118 H 0.01 0.12 -0.15 -0.55 8.43 7.86 3fefC1 GLY 118 HA2 0.07 0.07 0.42 -0.51 4.01 4.05 3fefC1 GLY 118 HA3 0.02 0.09 0.17 -0.51 4.01 3.78 3fefC1 GLY 119 H 0.00 0.30 -0.49 -0.55 8.43 7.69 3fefC1 GLY 119 HA2 0.04 0.01 -0.05 -0.51 4.01 3.49 3fefC1 GLY 119 HA3 -0.00 -0.02 -0.41 -0.51 4.01 3.07 3fefC1 ILE 120 H 0.06 0.51 -0.40 -0.55 8.25 7.87 3fefC1 ILE 120 HA 0.10 0.01 0.26 -0.75 4.18 3.79 3fefC1 ILE 120 HB 0.32 0.15 0.06 -0.04 1.89 2.39 3fefC1 ILE 120 HG12 0.01 0.37 -0.06 -0.04 1.49 1.77 3fefC1 ILE 120 HG13 0.05 -0.01 -0.13 -0.04 1.21 1.08 3fefC1 ILE 120 HG23 0.34 -0.02 -0.15 -0.04 0.93 1.06 3fefC1 ILE 120 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.72 3fefC1 ILE 121 H 0.17 0.52 -0.17 -0.55 8.25 8.21 3fefC1 ILE 121 HA 0.10 0.02 0.42 -0.75 4.18 3.97 3fefC1 ILE 121 HB 0.09 0.03 0.14 -0.04 1.89 2.10 3fefC1 ILE 121 HG12 0.29 0.14 0.09 -0.04 1.49 1.96 3fefC1 ILE 121 HG13 0.10 0.03 -0.04 -0.04 1.21 1.26 3fefC1 ILE 121 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.80 3fefC1 ILE 121 HD13 -0.10 -0.00 -0.01 -0.04 0.88 0.72 3fefC1 ARG 122 H 0.07 0.62 -0.16 -0.55 8.46 8.43 3fefC1 ARG 122 HA 0.06 0.01 0.44 -0.75 4.34 4.10 3fefC1 ARG 122 HB2 0.06 -0.00 0.12 -0.04 1.90 2.03 3fefC1 ARG 122 HB3 0.06 0.07 0.12 -0.04 1.80 2.01 3fefC1 ARG 122 HG2 0.07 -0.01 -0.10 -0.04 1.67 1.59 3fefC1 ARG 122 HG3 0.08 0.01 0.09 -0.04 1.67 1.80 3fefC1 ARG 122 HD2 0.08 -0.01 -0.00 -0.04 3.22 3.24 3fefC1 ARG 122 HD3 0.08 -0.01 -0.06 -0.04 3.22 3.18 3fefC1 GLY 123 H 0.06 0.69 -0.18 -0.55 8.43 8.46 3fefC1 GLY 123 HA2 0.04 -0.05 0.44 -0.51 4.01 3.93 3fefC1 GLY 123 HA3 0.05 0.06 0.28 -0.51 4.01 3.89 3fefC1 LEU 124 H 0.08 0.57 -0.13 -0.55 8.37 8.35 3fefC1 LEU 124 HA 0.07 -0.04 0.35 -0.75 4.35 3.98 3fefC1 LEU 124 HB2 0.08 0.17 0.25 -0.04 1.64 2.10 3fefC1 LEU 124 HB3 0.05 0.01 -0.03 -0.04 1.64 1.62 3fefC1 LEU 124 HG 0.08 -0.04 -0.02 -0.04 1.64 1.62 3fefC1 LEU 124 HD13 0.10 -0.03 0.00 -0.04 0.93 0.96 3fefC1 LEU 124 HD23 0.20 0.02 -0.03 -0.04 0.89 1.04 3fefC1 ARG 125 H 0.06 0.60 -0.12 -0.55 8.46 8.45 3fefC1 ARG 125 HA 0.05 -0.04 0.48 -0.75 4.34 4.08 3fefC1 ARG 125 HB2 0.05 0.12 0.16 -0.04 1.90 2.19 3fefC1 ARG 125 HB3 0.07 0.15 0.08 -0.04 1.80 2.06 3fefC1 ARG 125 HG2 0.06 -0.12 -0.15 -0.04 1.67 1.42 3fefC1 ARG 125 HG3 0.04 -0.05 0.07 -0.04 1.67 1.69 3fefC1 ARG 125 HD2 0.03 -0.16 0.03 -0.04 3.22 3.08 3fefC1 ARG 125 HD3 0.03 0.06 0.02 -0.04 3.22 3.29 3fefC1 ALA 126 H 0.09 0.53 -0.23 -0.55 8.40 8.25 3fefC1 ALA 126 HA 0.18 -0.06 0.47 -0.75 4.34 4.18 3fefC1 ALA 126 HB3 0.16 -0.01 0.07 -0.04 1.41 1.59 3fefC1 VAL 127 H 0.09 0.55 -0.16 -0.55 8.24 8.18 3fefC1 VAL 127 HA 0.12 -0.04 0.37 -0.75 4.13 3.83 3fefC1 VAL 127 HB 0.07 0.19 0.15 -0.04 2.12 2.49 3fefC1 VAL 127 HG13 0.06 -0.06 -0.22 -0.04 0.97 0.71 3fefC1 VAL 127 HG23 0.06 0.08 -0.04 -0.04 0.95 1.01 3fefC1 PRO 128 HA 0.06 0.07 0.44 -0.51 4.44 4.50 3fefC1 PRO 128 HB2 0.04 -0.03 -0.02 -0.04 2.28 2.23 3fefC1 PRO 128 HB3 0.04 0.08 0.10 -0.04 2.02 2.20 3fefC1 PRO 128 HG2 0.06 0.06 0.08 -0.04 2.03 2.18 3fefC1 PRO 128 HG3 0.04 0.04 0.08 -0.04 2.03 2.16 3fefC1 PRO 128 HD2 0.08 0.25 -0.13 -0.04 3.68 3.83 3fefC1 PRO 128 HD3 0.06 0.16 0.13 -0.04 3.65 3.96 3fefC1 ILE 129 H 0.10 0.31 -0.33 -0.55 8.25 7.78 3fefC1 ILE 129 HA -0.00 0.00 0.45 -0.75 4.18 3.88 3fefC1 ILE 129 HB 0.12 0.21 0.12 -0.04 1.89 2.30 3fefC1 ILE 129 HG12 0.03 -0.08 0.04 -0.04 1.49 1.44 3fefC1 ILE 129 HG13 0.06 0.11 0.07 -0.04 1.21 1.41 3fefC1 ILE 129 HG23 -0.19 -0.04 -0.14 -0.04 0.93 0.51 3fefC1 ILE 129 HD13 0.08 -0.01 0.01 -0.04 0.88 0.91 3fefC1 PHE 130 H 0.29 0.62 -0.09 -0.55 8.34 8.61 3fefC1 PHE 130 HA 0.02 -0.02 0.60 -0.75 4.62 4.47 3fefC1 PHE 130 HB2 0.02 0.15 0.11 -0.04 3.15 3.40 3fefC1 PHE 130 HB3 0.01 0.02 -0.03 -0.04 3.06 3.03 3fefC1 PHE 130 HD2 0.02 0.21 -0.02 -0.04 7.28 7.44 3fefC1 PHE 130 HE2 0.01 -0.01 -0.11 -0.04 7.38 7.23 3fefC1 PHE 130 HZ 0.01 -0.13 -0.09 -0.04 7.32 7.07 3fefC1 ALA 131 H 0.12 0.63 -0.07 -0.55 8.40 8.54 3fefC1 ALA 131 HA 0.07 0.08 0.41 -0.75 4.34 4.15 3fefC1 ALA 131 HB3 0.05 0.03 0.08 -0.04 1.41 1.52 3fefC1 GLU 132 H 0.02 0.51 -0.23 -0.55 8.60 8.35 3fefC1 GLU 132 HA -0.02 0.04 0.47 -0.75 4.29 4.03 3fefC1 GLU 132 HB2 -0.00 0.10 0.14 -0.04 2.09 2.29 3fefC1 GLU 132 HB3 -0.03 0.11 0.15 -0.04 1.99 2.18 3fefC1 GLU 132 HG2 -0.03 -0.07 -0.16 -0.04 2.34 2.04 3fefC1 GLU 132 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 3fefC1 ILE 133 H -0.08 0.46 -0.13 -0.55 8.25 7.96 3fefC1 ILE 133 HA -0.07 -0.06 0.47 -0.75 4.18 3.77 3fefC1 ILE 133 HB -0.18 0.12 0.13 -0.04 1.89 1.92 3fefC1 ILE 133 HG12 -0.12 -0.10 -0.00 -0.04 1.49 1.22 3fefC1 ILE 133 HG13 -0.16 0.08 0.07 -0.04 1.21 1.16 3fefC1 ILE 133 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.62 3fefC1 ILE 133 HD13 -0.49 -0.03 -0.09 -0.04 0.88 0.23 3fefC1 ALA 134 H 0.02 0.68 -0.26 -0.55 8.40 8.30 3fefC1 ALA 134 HA 0.05 -0.00 0.39 -0.75 4.34 4.02 3fefC1 ALA 134 HB3 0.08 0.03 0.06 -0.04 1.41 1.54 3fefC1 ARG 135 H -0.04 0.50 -0.19 -0.55 8.46 8.18 3fefC1 ARG 135 HA -0.17 0.09 0.51 -0.75 4.34 4.02 3fefC1 ARG 135 HB2 -0.06 0.06 0.17 -0.04 1.90 2.03 3fefC1 ARG 135 HB3 -0.11 -0.08 0.02 -0.04 1.80 1.59 3fefC1 ARG 135 HG2 -0.08 0.02 0.03 -0.04 1.67 1.59 3fefC1 ARG 135 HG3 -0.03 0.13 0.03 -0.04 1.67 1.76 3fefC1 ARG 135 HD2 -0.05 -0.06 0.01 -0.04 3.22 3.07 3fefC1 ARG 135 HD3 -0.03 0.02 0.00 -0.04 3.22 3.17 3fefC1 ALA 136 H -0.07 0.49 -0.16 -0.55 8.40 8.12 3fefC1 ALA 136 HA -0.18 -0.01 0.35 -0.75 4.34 3.75 3fefC1 ALA 136 HB3 0.04 0.00 0.04 -0.04 1.41 1.45 3fefC1 ILE 137 H -0.06 0.60 -0.17 -0.55 8.25 8.08 3fefC1 ILE 137 HA -0.01 -0.01 0.26 -0.75 4.18 3.66 3fefC1 ILE 137 HB 0.04 0.11 0.04 -0.04 1.89 2.04 3fefC1 ILE 137 HG12 0.01 -0.03 -0.09 -0.04 1.49 1.35 3fefC1 ILE 137 HG13 -0.01 0.03 -0.01 -0.04 1.21 1.19 3fefC1 ILE 137 HG23 0.10 0.02 -0.27 -0.04 0.93 0.75 3fefC1 ILE 137 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.67 3fefC1 ARG 138 H -0.33 0.46 -0.33 -0.55 8.46 7.70 3fefC1 ARG 138 HA -1.16 0.03 0.39 -0.75 4.34 2.85 3fefC1 ARG 138 HB2 -1.31 0.07 0.13 -0.04 1.90 0.75 3fefC1 ARG 138 HB3 -0.53 0.09 0.18 -0.04 1.80 1.50 3fefC1 ARG 138 HG2 -0.54 -0.02 -0.15 -0.04 1.67 0.91 3fefC1 ARG 138 HG3 -1.24 -0.04 0.04 -0.04 1.67 0.38 3fefC1 ARG 138 HD2 -0.23 -0.06 0.01 -0.04 3.22 2.90 3fefC1 ARG 138 HD3 -0.30 0.07 0.05 -0.04 3.22 3.00 3fefC1 ASP 139 H -0.43 0.50 -0.17 -0.55 8.40 7.76 3fefC1 ASP 139 HA -0.36 0.05 0.43 -0.75 4.63 3.99 3fefC1 ASP 139 HB2 -1.02 -0.01 0.11 -0.04 2.71 1.75 3fefC1 ASP 139 HB3 -0.79 -0.09 0.03 -0.04 2.70 1.81 3fefC1 TYR 140 H -0.25 0.57 -0.11 -0.55 8.29 7.95 3fefC1 TYR 140 HA -0.06 0.20 1.00 -0.75 4.56 4.96 3fefC1 TYR 140 HB2 -0.06 0.02 -0.10 -0.04 3.06 2.88 3fefC1 TYR 140 HB3 -0.04 -0.05 -0.01 -0.04 2.98 2.84 3fefC1 TYR 140 HD2 -0.07 0.05 -0.10 -0.04 7.15 6.99 3fefC1 TYR 140 HE2 -0.06 -0.05 -0.05 -0.04 6.85 6.65 3fefC1 ALA 141 H -0.04 0.58 -0.04 -0.55 8.40 8.34 3fefC1 ALA 141 HA 0.02 0.06 0.70 -0.75 4.34 4.37 3fefC1 ALA 141 HB3 0.04 0.05 -0.02 -0.04 1.41 1.44 3fefC1 PRO 142 HA 0.17 0.05 0.25 -0.51 4.44 4.39 3fefC1 PRO 142 HB2 0.09 -0.02 -0.02 -0.04 2.28 2.29 3fefC1 PRO 142 HB3 -0.09 0.13 0.17 -0.04 2.02 2.19 3fefC1 PRO 142 HG2 -0.01 -0.05 0.01 -0.04 2.03 1.94 3fefC1 PRO 142 HG3 -0.05 0.04 0.02 -0.04 2.03 2.00 3fefC1 PRO 142 HD2 -0.01 0.08 -0.13 -0.04 3.68 3.57 3fefC1 PRO 142 HD3 -0.09 0.20 -0.19 -0.04 3.65 3.54 3fefC1 GLU 143 H -0.00 0.04 -0.40 -0.55 8.60 7.69 3fefC1 GLU 143 HA -0.10 0.18 0.66 -0.75 4.29 4.28 3fefC1 GLU 143 HB2 -0.00 -0.00 -0.00 -0.04 2.09 2.04 3fefC1 GLU 143 HB3 -0.02 0.00 0.13 -0.04 1.99 2.06 3fefC1 GLU 143 HG2 -0.00 -0.06 -0.07 -0.04 2.34 2.17 3fefC1 GLU 143 HG3 -0.00 -0.04 -0.01 -0.04 2.34 2.25 3fefC1 SER 144 H -0.03 0.40 -0.24 -0.55 8.46 8.05 3fefC1 SER 144 HA 0.02 0.13 0.59 -0.75 4.49 4.47 3fefC1 SER 144 HB2 0.05 -0.06 -0.38 -0.04 3.95 3.52 3fefC1 SER 144 HB3 0.03 0.13 0.00 -0.04 3.93 4.04 3fefC1 TRP 145 H 0.24 0.44 0.36 -0.55 7.97 8.47 3fefC1 TRP 145 HA -0.02 0.31 0.95 -0.75 4.62 5.10 3fefC1 TRP 145 HB2 -0.00 0.02 0.20 -0.04 3.23 3.41 3fefC1 TRP 145 HB3 -0.02 -0.11 -0.01 -0.04 3.23 3.05 3fefC1 TRP 145 HD1 -0.00 0.05 0.06 -0.04 7.22 7.29 3fefC1 TRP 145 HE1 -0.01 0.04 -0.05 -0.04 10.20 10.14 3fefC1 TRP 145 HE3 -0.03 -0.02 -0.15 -0.04 7.59 7.34 3fefC1 TRP 145 HZ2 -0.02 0.12 -0.18 -0.04 7.44 7.33 3fefC1 TRP 145 HZ3 -0.00 0.00 -0.25 -0.04 7.13 6.84 3fefC1 TRP 145 HH2 -0.00 0.03 0.01 -0.04 7.19 7.19 3fefC1 VAL 146 H 0.21 0.59 0.38 -0.55 8.24 8.88 3fefC1 VAL 146 HA 0.05 0.16 1.00 -0.75 4.13 4.59 3fefC1 VAL 146 HB -0.03 -0.00 0.11 -0.04 2.12 2.16 3fefC1 VAL 146 HG13 -0.00 -0.05 -0.24 -0.04 0.97 0.64 3fefC1 VAL 146 HG23 -0.03 0.04 -0.23 -0.04 0.95 0.69 3fefC1 ILE 147 H -0.01 0.92 0.42 -0.55 8.25 9.02 3fefC1 ILE 147 HA -0.10 0.30 1.22 -0.75 4.18 4.84 3fefC1 ILE 147 HB -0.12 -0.07 0.13 -0.04 1.89 1.80 3fefC1 ILE 147 HG12 -0.02 0.07 -0.22 -0.04 1.49 1.27 3fefC1 ILE 147 HG13 0.03 0.05 -0.29 -0.04 1.21 0.96 3fefC1 ILE 147 HG23 -0.49 -0.03 -0.18 -0.04 0.93 0.18 3fefC1 ILE 147 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.66 3fefC1 ASN 148 H -0.17 0.84 0.39 -0.55 8.53 9.04 3fefC1 ASN 148 HA -0.12 0.08 1.03 -0.75 4.76 4.99 3fefC1 ASN 148 HB2 -0.01 0.06 -0.00 -0.04 2.88 2.89 3fefC1 ASN 148 HB3 -0.12 0.02 0.14 -0.04 2.79 2.79 3fefC1 ASN 148 HD21 -0.24 0.11 -0.12 -0.04 7.03 6.74 3fefC1 ASN 148 HD22 -0.15 -0.04 -0.15 -0.04 7.74 7.36 3fefC1 TYR 149 H -0.10 0.67 0.47 -0.55 8.29 8.78 3fefC1 TYR 149 HA -0.44 0.27 0.97 -0.75 4.56 4.61 3fefC1 TYR 149 HB2 -0.60 0.09 0.14 -0.04 3.06 2.65 3fefC1 TYR 149 HB3 -1.47 -0.09 0.12 -0.04 2.98 1.50 3fefC1 TYR 149 HD2 -0.92 0.07 -0.06 -0.04 7.15 6.19 3fefC1 TYR 149 HE2 -0.23 -0.03 -0.14 -0.04 6.85 6.41 3fefC1 THR 150 H 0.01 0.03 0.15 -0.55 8.28 7.93 3fefC1 THR 150 HA 0.13 0.09 0.51 -0.75 4.39 4.36 3fefC1 THR 150 HB 0.19 -0.01 -0.00 -0.04 4.32 4.45 3fefC1 THR 150 HG23 0.25 0.12 -0.08 -0.04 1.22 1.46 3fefC1 ASN 151 H 0.12 0.17 0.24 -0.55 8.53 8.52 3fefC1 ASN 151 HA -0.02 -0.02 0.90 -0.75 4.76 4.88 3fefC1 ASN 151 HB2 0.14 -0.01 0.11 -0.04 2.88 3.08 3fefC1 ASN 151 HB3 0.10 0.23 0.07 -0.04 2.79 3.15 3fefC1 ASN 151 HD21 0.26 -0.06 -0.02 -0.04 7.03 7.17 3fefC1 ASN 151 HD22 0.24 0.01 0.01 -0.04 7.74 7.95 3fefC1 PRO 152 HA 0.01 0.11 0.35 -0.51 4.44 4.39 3fefC1 PRO 152 HB2 -0.01 -0.07 0.09 -0.04 2.28 2.25 3fefC1 PRO 152 HB3 0.02 0.16 0.16 -0.04 2.02 2.32 3fefC1 PRO 152 HG2 -0.01 -0.12 0.10 -0.04 2.03 1.96 3fefC1 PRO 152 HG3 0.03 0.13 0.05 -0.04 2.03 2.20 3fefC1 PRO 152 HD2 0.02 0.07 0.15 -0.04 3.68 3.89 3fefC1 PRO 152 HD3 0.05 0.14 0.11 -0.04 3.65 3.91 3fefC1 SER 154 HA -0.06 -0.04 0.31 -0.75 4.49 3.95 3fefC1 SER 154 HB2 -0.00 0.01 0.00 -0.04 3.95 3.92 3fefC1 SER 154 HB3 -0.01 0.05 0.06 -0.04 3.93 3.99 3fefC1 VAL 155 H -0.05 0.21 -0.53 -0.55 8.24 7.32 3fefC1 VAL 155 HA -0.03 0.06 0.45 -0.75 4.13 3.86 3fefC1 VAL 155 HB -0.04 0.09 0.14 -0.04 2.12 2.26 3fefC1 VAL 155 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 3fefC1 VAL 155 HG23 0.01 0.03 0.03 -0.04 0.95 0.98 3fefC1 CYS 156 H -0.22 0.59 0.14 -0.55 8.50 8.47 3fefC1 CYS 156 HA -0.52 0.05 0.34 -0.75 4.58 3.69 3fefC1 CYS 156 HB2 -0.48 0.03 -0.07 -0.04 2.97 2.41 3fefC1 CYS 156 HB3 -1.57 -0.06 -0.15 -0.04 2.97 1.15 3fefC1 THR 157 H -0.18 0.16 -0.39 -0.55 8.28 7.32 3fefC1 THR 157 HA -0.04 0.05 0.28 -0.75 4.39 3.92 3fefC1 THR 157 HB -0.04 0.06 -0.06 -0.04 4.32 4.24 3fefC1 THR 157 HG23 0.10 0.02 -0.23 -0.04 1.22 1.07 3fefC1 ARG 158 H -0.03 0.43 -0.24 -0.55 8.46 8.08 3fefC1 ARG 158 HA 0.09 0.05 0.42 -0.75 4.34 4.15 3fefC1 ARG 158 HB2 -0.00 0.01 0.16 -0.04 1.90 2.03 3fefC1 ARG 158 HB3 -0.00 0.09 0.17 -0.04 1.80 2.02 3fefC1 ARG 158 HG2 0.01 -0.05 -0.04 -0.04 1.67 1.55 3fefC1 ARG 158 HG3 0.03 -0.03 -0.15 -0.04 1.67 1.48 3fefC1 ARG 158 HD2 0.01 0.02 0.07 -0.04 3.22 3.27 3fefC1 ARG 158 HD3 -0.02 -0.09 0.07 -0.04 3.22 3.14 3fefC1 VAL 159 H -0.01 0.60 -0.18 -0.55 8.24 8.10 3fefC1 VAL 159 HA 0.05 0.00 0.38 -0.75 4.13 3.81 3fefC1 VAL 159 HB 0.04 0.13 0.11 -0.04 2.12 2.36 3fefC1 VAL 159 HG13 0.13 0.01 -0.20 -0.04 0.97 0.86 3fefC1 VAL 159 HG23 0.03 0.04 0.01 -0.04 0.95 0.99 3fefC1 LEU 160 H 0.05 0.37 -0.37 -0.55 8.37 7.88 3fefC1 LEU 160 HA 0.06 -0.02 0.29 -0.75 4.35 3.92 3fefC1 LEU 160 HB2 -0.02 0.28 0.13 -0.04 1.64 2.00 3fefC1 LEU 160 HB3 -0.15 -0.01 -0.07 -0.04 1.64 1.38 3fefC1 LEU 160 HG 0.15 0.16 -0.01 -0.04 1.64 1.90 3fefC1 LEU 160 HD13 0.07 -0.03 -0.12 -0.04 0.93 0.81 3fefC1 LEU 160 HD23 0.17 -0.02 -0.08 -0.04 0.89 0.93 3fefC1 TYR 161 H 0.17 0.32 -0.18 -0.55 8.29 8.05 3fefC1 TYR 161 HA -0.07 0.19 0.37 -0.75 4.56 4.29 3fefC1 TYR 161 HB2 -0.03 0.02 0.12 -0.04 3.06 3.12 3fefC1 TYR 161 HB3 -0.05 -0.02 -0.02 -0.04 2.98 2.85 3fefC1 TYR 161 HD2 -0.08 0.11 0.04 -0.04 7.15 7.19 3fefC1 TYR 161 HE2 -0.08 0.05 0.04 -0.04 6.85 6.82 3fefC1 LYS 162 H 0.10 0.55 -0.14 -0.55 8.42 8.38 3fefC1 LYS 162 HA 0.06 0.01 0.40 -0.75 4.32 4.04 3fefC1 LYS 162 HB2 0.06 0.06 0.09 -0.04 1.87 2.04 3fefC1 LYS 162 HB3 0.05 -0.06 -0.05 -0.04 1.79 1.69 3fefC1 LYS 162 HG2 0.04 -0.05 -0.01 -0.04 1.46 1.40 3fefC1 LYS 162 HG3 0.05 0.08 -0.01 -0.04 1.46 1.55 3fefC1 LYS 162 HD2 0.03 -0.06 -0.10 -0.04 1.69 1.52 3fefC1 LYS 162 HD3 0.04 -0.00 -0.14 -0.04 1.68 1.53 3fefC1 LYS 162 HE2 0.03 -0.04 -0.24 -0.04 2.99 2.70 3fefC1 LYS 162 HE3 0.03 0.03 -0.08 -0.04 2.99 2.94 3fefC1 VAL 163 H 0.07 0.42 -0.31 -0.55 8.24 7.86 3fefC1 VAL 163 HA 0.05 0.07 0.63 -0.75 4.13 4.12 3fefC1 VAL 163 HB 0.07 0.07 0.07 -0.04 2.12 2.28 3fefC1 VAL 163 HG13 0.03 -0.00 -0.05 -0.04 0.97 0.90 3fefC1 VAL 163 HG23 0.05 -0.01 0.00 -0.04 0.95 0.95 3fefC1 PHE 164 H 0.09 0.57 -0.12 -0.55 8.34 8.34 3fefC1 PHE 164 HA -0.06 0.12 0.79 -0.75 4.62 4.73 3fefC1 PHE 164 HB2 -0.08 0.03 -0.09 -0.04 3.15 2.97 3fefC1 PHE 164 HB3 -0.12 0.06 0.17 -0.04 3.06 3.13 3fefC1 PHE 164 HD2 -0.11 0.02 -0.02 -0.04 7.28 7.13 3fefC1 PHE 164 HE2 -0.11 0.04 -0.10 -0.04 7.38 7.17 3fefC1 PHE 164 HZ -0.12 0.11 -0.04 -0.04 7.32 7.23 3fefC1 PRO 165 HA 0.02 0.23 0.43 -0.51 4.44 4.62 3fefC1 PRO 165 HB2 0.02 -0.05 0.02 -0.04 2.28 2.23 3fefC1 PRO 165 HB3 0.03 -0.02 0.09 -0.04 2.02 2.07 3fefC1 PRO 165 HG2 0.05 -0.06 0.03 -0.04 2.03 2.02 3fefC1 PRO 165 HG3 0.05 0.13 0.02 -0.04 2.03 2.18 3fefC1 PRO 165 HD2 0.16 0.02 0.07 -0.04 3.68 3.90 3fefC1 PRO 165 HD3 0.10 0.24 -0.59 -0.04 3.65 3.35 3fefC1 GLY 166 H -0.26 0.04 -0.37 -0.55 8.43 7.29 3fefC1 GLY 166 HA2 -0.20 0.10 0.49 -0.51 4.01 3.89 3fefC1 GLY 166 HA3 -0.23 -0.06 0.27 -0.51 4.01 3.48 3fefC1 ILE 167 H -1.09 0.53 -0.27 -0.55 8.25 6.87 3fefC1 ILE 167 HA -1.05 0.08 0.33 -0.75 4.18 2.79 3fefC1 ILE 167 HB -0.95 0.11 0.11 -0.04 1.89 1.12 3fefC1 ILE 167 HG12 -0.35 -0.02 -0.22 -0.04 1.49 0.87 3fefC1 ILE 167 HG13 -0.13 0.05 -0.03 -0.04 1.21 1.05 3fefC1 ILE 167 HG23 -1.00 -0.04 -0.23 -0.04 0.93 -0.38 3fefC1 ILE 167 HD13 -0.04 -0.04 -0.10 -0.04 0.88 0.66 3fefC1 LYS 168 H -0.50 0.27 0.13 -0.55 8.42 7.77 3fefC1 LYS 168 HA -0.50 0.14 0.90 -0.75 4.32 4.11 3fefC1 LYS 168 HB2 -1.15 0.26 0.26 -0.04 1.87 1.19 3fefC1 LYS 168 HB3 -3.01 -0.11 0.10 -0.04 1.79 -1.27 3fefC1 LYS 168 HG2 -0.74 -0.07 0.02 -0.04 1.46 0.63 3fefC1 LYS 168 HG3 -0.55 0.14 -0.13 -0.04 1.46 0.88 3fefC1 LYS 168 HD2 -0.36 -0.05 0.04 -0.04 1.69 1.27 3fefC1 LYS 168 HD3 -0.58 0.14 -0.02 -0.04 1.68 1.19 3fefC1 LYS 168 HE2 -1.94 -0.09 -0.06 -0.04 2.99 0.86 3fefC1 LYS 168 HE3 -0.34 -0.04 0.01 -0.04 2.99 2.58 3fefC1 ALA 169 H 0.02 0.35 0.05 -0.55 8.40 8.27 3fefC1 ALA 169 HA 0.08 0.20 1.10 -0.75 4.34 4.97 3fefC1 ALA 169 HB3 -0.19 -0.01 -0.12 -0.04 1.41 1.04 3fefC1 ILE 170 H 0.11 0.70 0.44 -0.55 8.25 8.95 3fefC1 ILE 170 HA 0.10 0.36 0.84 -0.75 4.18 4.72 3fefC1 ILE 170 HB -0.01 -0.05 0.08 -0.04 1.89 1.87 3fefC1 ILE 170 HG12 0.06 0.16 0.08 -0.04 1.49 1.75 3fefC1 ILE 170 HG13 -0.08 -0.16 -0.21 -0.04 1.21 0.72 3fefC1 ILE 170 HG23 0.16 0.02 -0.21 -0.04 0.93 0.86 3fefC1 ILE 170 HD13 -0.08 -0.01 -0.14 -0.04 0.88 0.60 3fefC1 GLY 171 H -0.04 0.63 0.24 -0.55 8.43 8.71 3fefC1 GLY 171 HA2 -0.18 0.22 1.01 -0.51 4.01 4.54 3fefC1 GLY 171 HA3 -0.12 -0.03 0.34 -0.51 4.01 3.69 3fefC1 CYS 172 H -0.41 0.81 0.31 -0.55 8.50 8.66 3fefC1 CYS 172 HA -0.15 0.17 1.04 -0.75 4.58 4.89 3fefC1 CYS 172 HB2 -0.76 0.03 -0.00 -0.04 2.97 2.19 3fefC1 CYS 172 HB3 -0.09 -0.10 -0.10 -0.04 2.97 2.64 3fefC1 CYS 173 H -0.10 0.35 0.18 -0.55 8.50 8.39 3fefC1 CYS 173 HA -0.03 0.20 0.81 -0.75 4.58 4.80 3fefC1 CYS 173 HB2 -0.15 0.17 -0.21 -0.04 2.97 2.73 3fefC1 CYS 173 HB3 -0.15 0.02 -0.06 -0.04 2.97 2.74 3fefC1 HIS 174 H -0.20 0.20 0.14 -0.55 8.41 8.01 3fefC1 HIS 174 HA -0.48 0.27 0.84 -0.75 4.63 4.51 3fefC1 HIS 174 HB2 0.41 0.06 0.11 -0.04 3.26 3.80 3fefC1 HIS 174 HB3 0.45 0.01 -0.05 -0.04 3.20 3.56 3fefC1 HIS 174 HD2 0.10 -0.04 -0.46 -0.04 6.97 6.52 3fefC1 HIS 174 HE1 -0.13 0.03 -0.03 -0.04 7.75 7.59 3fefC1 GLU 175 H -0.07 0.10 -0.13 -0.55 8.60 7.95 3fefC1 GLU 175 HA 0.17 0.08 0.25 -0.75 4.29 4.03 3fefC1 GLU 175 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.13 3fefC1 GLU 175 HB3 -0.01 0.10 0.05 -0.04 1.99 2.09 3fefC1 GLU 175 HG2 -0.01 0.01 0.06 -0.04 2.34 2.36 3fefC1 GLU 175 HG3 -0.14 0.03 0.08 -0.04 2.34 2.28 3fefC1 VAL 176 H -0.25 0.10 -0.20 -0.55 8.24 7.34 3fefC1 VAL 176 HA -0.09 0.21 0.25 -0.75 4.13 3.74 3fefC1 VAL 176 HB -0.26 0.01 -0.01 -0.04 2.12 1.82 3fefC1 VAL 176 HG13 -0.04 0.02 -0.12 -0.04 0.97 0.79 3fefC1 VAL 176 HG23 -0.13 0.02 -0.07 -0.04 0.95 0.73 3fefC1 PHE 177 H -0.47 0.16 -0.41 -0.55 8.34 7.07 3fefC1 PHE 177 HA 0.03 0.06 0.28 -0.75 4.62 4.24 3fefC1 PHE 177 HB2 0.07 0.12 0.09 -0.04 3.15 3.38 3fefC1 PHE 177 HB3 0.04 0.01 0.05 -0.04 3.06 3.11 3fefC1 PHE 177 HD2 0.09 0.02 0.01 -0.04 7.28 7.35 3fefC1 PHE 177 HE2 0.12 -0.08 0.02 -0.04 7.38 7.40 3fefC1 PHE 177 HZ 0.08 0.00 0.02 -0.04 7.32 7.38 3fefC1 GLY 178 H 0.14 0.29 -0.26 -0.55 8.43 8.05 3fefC1 GLY 178 HA2 0.10 0.03 0.37 -0.51 4.01 4.00 3fefC1 GLY 178 HA3 0.10 0.04 0.26 -0.51 4.01 3.90 3fefC1 THR 179 H 0.03 0.39 -0.23 -0.55 8.28 7.92 3fefC1 THR 179 HA -0.01 0.06 0.57 -0.75 4.39 4.26 3fefC1 THR 179 HB -0.06 0.10 0.02 -0.04 4.32 4.34 3fefC1 THR 179 HG23 -0.11 0.02 -0.13 -0.04 1.22 0.95 3fefC1 GLN 180 H 0.05 0.45 -0.10 -0.55 8.47 8.32 3fefC1 GLN 180 HA 0.00 0.06 0.51 -0.75 4.36 4.17 3fefC1 GLN 180 HB2 0.12 0.09 0.18 -0.04 2.15 2.50 3fefC1 GLN 180 HB3 0.06 0.05 0.05 -0.04 2.02 2.14 3fefC1 GLN 180 HG2 0.04 0.05 0.01 -0.04 2.40 2.47 3fefC1 GLN 180 HG3 0.06 -0.03 -0.05 -0.04 2.39 2.33 3fefC1 GLN 180 HE21 0.10 -0.10 0.06 -0.04 6.97 6.99 3fefC1 GLN 180 HE22 0.06 0.54 0.19 -0.04 7.69 8.44 3fefC1 LYS 181 H 0.06 0.52 -0.14 -0.55 8.42 8.30 3fefC1 LYS 181 HA 0.01 0.01 0.44 -0.75 4.32 4.03 3fefC1 LYS 181 HB2 0.06 0.11 0.13 -0.04 1.87 2.13 3fefC1 LYS 181 HB3 0.04 -0.02 -0.01 -0.04 1.79 1.76 3fefC1 LYS 181 HG2 0.02 -0.05 0.01 -0.04 1.46 1.41 3fefC1 LYS 181 HG3 0.06 0.12 0.01 -0.04 1.46 1.61 3fefC1 LYS 181 HD2 0.06 -0.03 -0.05 -0.04 1.69 1.63 3fefC1 LYS 181 HD3 0.03 0.01 -0.03 -0.04 1.68 1.66 3fefC1 LYS 181 HE2 0.07 -0.02 -0.12 -0.04 2.99 2.88 3fefC1 LYS 181 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 3fefC1 LEU 182 H 0.01 0.38 -0.22 -0.55 8.37 8.00 3fefC1 LEU 182 HA -0.02 -0.02 0.38 -0.75 4.35 3.94 3fefC1 LEU 182 HB2 -0.11 -0.03 0.10 -0.04 1.64 1.56 3fefC1 LEU 182 HB3 -0.06 0.11 0.18 -0.04 1.64 1.83 3fefC1 LEU 182 HG -0.05 0.06 -0.37 -0.04 1.64 1.23 3fefC1 LEU 182 HD13 -0.23 -0.02 -0.05 -0.04 0.93 0.59 3fefC1 LEU 182 HD23 -0.19 -0.01 -0.06 -0.04 0.89 0.58 3fefC1 LEU 183 H -0.05 0.54 -0.27 -0.55 8.37 8.05 3fefC1 LEU 183 HA -0.16 0.01 0.31 -0.75 4.35 3.76 3fefC1 LEU 183 HB2 -0.05 0.08 0.12 -0.04 1.64 1.76 3fefC1 LEU 183 HB3 -0.07 -0.05 -0.05 -0.04 1.64 1.43 3fefC1 LEU 183 HG -0.06 0.10 -0.01 -0.04 1.64 1.63 3fefC1 LEU 183 HD13 -0.08 -0.04 -0.15 -0.04 0.93 0.62 3fefC1 LEU 183 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 3fefC1 ALA 184 H -0.07 0.44 -0.26 -0.55 8.40 7.96 3fefC1 ALA 184 HA -0.16 0.00 0.43 -0.75 4.34 3.86 3fefC1 ALA 184 HB3 -0.06 0.01 0.03 -0.04 1.41 1.34 3fefC1 GLU 185 H -0.07 0.49 -0.24 -0.55 8.60 8.24 3fefC1 GLU 185 HA -0.04 -0.00 0.27 -0.75 4.29 3.77 3fefC1 GLU 185 HB2 0.03 0.14 0.14 -0.04 2.09 2.37 3fefC1 GLU 185 HB3 0.12 -0.10 0.12 -0.04 1.99 2.09 3fefC1 GLU 185 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.26 3fefC1 GLU 185 HG3 0.04 0.29 0.05 -0.04 2.34 2.68 3fefC1 VAL 187 HA -0.15 -0.12 0.28 -0.75 4.13 3.39 3fefC1 VAL 187 HB -0.25 0.16 0.05 -0.04 2.12 2.04 3fefC1 VAL 187 HG13 -0.29 0.03 -0.22 -0.04 0.97 0.44 3fefC1 VAL 187 HG23 -0.17 0.02 -0.00 -0.04 0.95 0.76 3fefC1 THR 188 H -0.13 0.49 -0.78 -0.55 8.28 7.31 3fefC1 THR 188 HA -0.06 0.12 0.25 -0.75 4.39 3.94 3fefC1 THR 188 HB -0.03 0.12 0.14 -0.04 4.32 4.51 3fefC1 THR 188 HG23 -0.01 -0.03 -0.20 -0.04 1.22 0.95 3fefC1 GLU 189 H -0.05 0.71 0.28 -0.55 8.60 8.99 3fefC1 GLU 189 HA 0.05 0.06 0.39 -0.75 4.29 4.03 3fefC1 GLU 189 HB2 0.11 0.09 0.10 -0.04 2.09 2.36 3fefC1 GLU 189 HB3 0.09 -0.01 -0.09 -0.04 1.99 1.94 3fefC1 GLU 189 HG2 0.14 -0.00 0.08 -0.04 2.34 2.52 3fefC1 GLU 189 HG3 0.24 -0.04 0.02 -0.04 2.34 2.51 3fefC1 ARG 190 H -0.07 0.15 -0.29 -0.55 8.46 7.70 3fefC1 ARG 190 HA 0.00 0.12 0.56 -0.75 4.34 4.27 3fefC1 ARG 190 HB2 -0.09 0.06 -0.01 -0.04 1.90 1.82 3fefC1 ARG 190 HB3 -0.03 -0.03 0.01 -0.04 1.80 1.70 3fefC1 ARG 190 HG2 -0.18 0.03 -0.15 -0.04 1.67 1.33 3fefC1 ARG 190 HG3 -0.05 -0.01 -0.08 -0.04 1.67 1.49 3fefC1 ARG 190 HD2 0.10 0.05 -0.26 -0.04 3.22 3.07 3fefC1 ARG 190 HD3 0.48 -0.01 -0.12 -0.04 3.22 3.53 3fefC1 LEU 191 H -0.04 0.50 -0.10 -0.55 8.37 8.17 3fefC1 LEU 191 HA -0.01 0.20 1.00 -0.75 4.35 4.79 3fefC1 LEU 191 HB2 -0.04 0.25 0.11 -0.04 1.64 1.92 3fefC1 LEU 191 HB3 -0.00 -0.10 0.11 -0.04 1.64 1.61 3fefC1 LEU 191 HG -0.04 -0.07 -0.24 -0.04 1.64 1.26 3fefC1 LEU 191 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 3fefC1 LEU 191 HD23 -0.00 0.03 -0.02 -0.04 0.89 0.86 3fefC1 GLY 192 H -0.02 0.44 -0.04 -0.55 8.43 8.27 3fefC1 GLY 192 HA2 -0.00 0.09 0.40 -0.51 4.01 3.98 3fefC1 GLY 192 HA3 0.00 0.02 0.54 -0.51 4.01 4.06 3fefC1 ILE 193 H -0.02 0.08 -0.64 -0.55 8.25 7.12 3fefC1 ILE 193 HA 0.00 0.07 0.60 -0.75 4.18 4.09 3fefC1 ILE 193 HB 0.04 0.09 -0.05 -0.04 1.89 1.92 3fefC1 ILE 193 HG12 -0.01 0.00 -0.09 -0.04 1.49 1.35 3fefC1 ILE 193 HG13 -0.07 0.01 -0.16 -0.04 1.21 0.94 3fefC1 ILE 193 HG23 0.05 0.01 -0.03 -0.04 0.93 0.91 3fefC1 ILE 193 HD13 0.10 -0.01 -0.04 -0.04 0.88 0.89 3fefC1 GLU 194 H -0.01 0.06 0.14 -0.55 8.60 8.25 3fefC1 GLU 194 HA -0.06 0.11 0.47 -0.75 4.29 4.05 3fefC1 GLU 194 HB2 0.00 -0.04 -0.01 -0.04 2.09 2.01 3fefC1 GLU 194 HB3 -0.02 0.00 -0.04 -0.04 1.99 1.90 3fefC1 GLU 194 HG2 -0.00 0.01 0.07 -0.04 2.34 2.38 3fefC1 GLU 194 HG3 -0.00 -0.02 0.00 -0.04 2.34 2.28 3fefC1 VAL 195 H -0.09 0.23 0.04 -0.55 8.24 7.88 3fefC1 VAL 195 HA -0.17 0.19 0.80 -0.75 4.13 4.19 3fefC1 VAL 195 HB -0.17 -0.01 0.03 -0.04 2.12 1.93 3fefC1 VAL 195 HG13 -0.11 -0.05 -0.25 -0.04 0.97 0.52 3fefC1 VAL 195 HG23 -0.73 0.04 -0.20 -0.04 0.95 0.03 3fefC1 PRO 196 HA 0.01 0.07 0.36 -0.51 4.44 4.37 3fefC1 PRO 196 HB2 0.05 -0.01 0.03 -0.04 2.28 2.31 3fefC1 PRO 196 HB3 0.03 0.03 0.06 -0.04 2.02 2.10 3fefC1 PRO 196 HG2 0.10 0.04 0.06 -0.04 2.03 2.18 3fefC1 PRO 196 HG3 0.07 0.05 0.02 -0.04 2.03 2.12 3fefC1 PRO 196 HD2 0.20 0.10 0.17 -0.04 3.68 4.12 3fefC1 PRO 196 HD3 0.11 0.25 0.03 -0.04 3.65 4.00 3fefC1 ARG 197 H 0.04 0.21 -0.09 -0.55 8.46 8.07 3fefC1 ARG 197 HA -0.00 0.23 0.79 -0.75 4.34 4.60 3fefC1 ARG 197 HB2 0.02 -0.06 -0.03 -0.04 1.90 1.79 3fefC1 ARG 197 HB3 -0.01 -0.11 0.02 -0.04 1.80 1.67 3fefC1 ARG 197 HG2 -0.00 0.09 -0.04 -0.04 1.67 1.68 3fefC1 ARG 197 HG3 0.01 -0.02 -0.56 -0.04 1.67 1.06 3fefC1 ARG 197 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 3fefC1 ARG 197 HD3 0.00 0.06 -0.06 -0.04 3.22 3.18 3fefC1 ARG 198 H -0.01 0.21 0.10 -0.55 8.46 8.20 3fefC1 ARG 198 HA 0.00 0.15 0.30 -0.75 4.34 4.04 3fefC1 ARG 198 HB2 0.03 0.01 -0.08 -0.04 1.90 1.82 3fefC1 ARG 198 HB3 0.00 0.04 0.03 -0.04 1.80 1.83 3fefC1 ARG 198 HG2 -0.03 0.04 0.02 -0.04 1.67 1.66 3fefC1 ARG 198 HG3 -0.05 -0.14 0.04 -0.04 1.67 1.48 3fefC1 ARG 198 HD2 0.04 0.04 -0.21 -0.04 3.22 3.05 3fefC1 ARG 198 HD3 0.08 0.02 0.01 -0.04 3.22 3.29 3fefC1 GLU 199 H -0.01 0.02 -0.32 -0.55 8.60 7.74 3fefC1 GLU 199 HA 0.02 0.08 0.38 -0.75 4.29 4.01 3fefC1 GLU 199 HB2 0.00 -0.06 -0.03 -0.04 2.09 1.96 3fefC1 GLU 199 HB3 0.01 0.07 -0.06 -0.04 1.99 1.96 3fefC1 GLU 199 HG2 -0.03 0.05 -0.00 -0.04 2.34 2.32 3fefC1 GLU 199 HG3 -0.05 0.01 0.02 -0.04 2.34 2.28 3fefC1 ASP 200 H 0.05 0.36 -0.34 -0.55 8.40 7.93 3fefC1 ASP 200 HA 0.06 0.05 0.39 -0.75 4.63 4.38 3fefC1 ASP 200 HB2 0.19 0.12 0.06 -0.04 2.71 3.04 3fefC1 ASP 200 HB3 0.26 -0.06 0.14 -0.04 2.70 2.99 3fefC1 ILE 201 H 0.06 0.49 -0.50 -0.55 8.25 7.74 3fefC1 ILE 201 HA 0.11 0.15 0.80 -0.75 4.18 4.49 3fefC1 ILE 201 HB 0.03 0.03 0.20 -0.04 1.89 2.11 3fefC1 ILE 201 HG12 0.01 -0.05 -0.02 -0.04 1.49 1.38 3fefC1 ILE 201 HG13 -0.02 0.13 0.03 -0.04 1.21 1.31 3fefC1 ILE 201 HG23 0.00 -0.03 -0.14 -0.04 0.93 0.73 3fefC1 ILE 201 HD13 -0.04 0.00 -0.18 -0.04 0.88 0.62 3fefC1 ARG 202 H 0.05 0.73 0.29 -0.55 8.46 8.97 3fefC1 ARG 202 HA 0.03 0.14 0.61 -0.75 4.34 4.36 3fefC1 ARG 202 HB2 0.01 -0.04 0.19 -0.04 1.90 2.02 3fefC1 ARG 202 HB3 0.01 -0.02 -0.00 -0.04 1.80 1.75 3fefC1 ARG 202 HG2 0.02 0.16 -0.11 -0.04 1.67 1.70 3fefC1 ARG 202 HG3 -0.00 -0.07 -0.00 -0.04 1.67 1.56 3fefC1 ARG 202 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.12 3fefC1 ARG 202 HD3 0.03 0.12 -0.07 -0.04 3.22 3.26 3fefC1 VAL 203 H 0.02 0.24 0.22 -0.55 8.24 8.18 3fefC1 VAL 203 HA 0.00 0.21 1.08 -0.75 4.13 4.67 3fefC1 VAL 203 HB -0.01 0.02 -0.11 -0.04 2.12 1.97 3fefC1 VAL 203 HG13 -0.01 0.00 -0.26 -0.04 0.97 0.66 3fefC1 VAL 203 HG23 0.02 -0.00 -0.05 -0.04 0.95 0.87 3fefC1 ASN 204 H 0.00 0.77 0.31 -0.55 8.53 9.06 3fefC1 ASN 204 HA 0.01 0.14 0.94 -0.75 4.76 5.09 3fefC1 ASN 204 HB2 0.00 0.01 0.08 -0.04 2.88 2.94 3fefC1 ASN 204 HB3 0.01 -0.18 0.32 -0.04 2.79 2.89 3fefC1 ASN 204 HD21 -0.00 0.48 0.10 -0.04 7.03 7.57 3fefC1 ASN 204 HD22 0.00 -0.19 0.05 -0.04 7.74 7.56 3fefC1 VAL 205 H 0.00 0.16 0.11 -0.55 8.24 7.96 3fefC1 VAL 205 HA -0.00 0.38 1.05 -0.75 4.13 4.81 3fefC1 VAL 205 HB -0.02 -0.03 -0.17 -0.04 2.12 1.85 3fefC1 VAL 205 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 3fefC1 VAL 205 HG23 -0.06 -0.00 -0.21 -0.04 0.95 0.64 3fefC1 LEU 206 H 0.03 0.60 0.43 -0.55 8.37 8.88 3fefC1 LEU 206 HA -0.01 0.47 0.79 -0.75 4.35 4.85 3fefC1 LEU 206 HB2 -0.01 -0.05 0.08 -0.04 1.64 1.62 3fefC1 LEU 206 HB3 -0.00 0.10 -0.19 -0.04 1.64 1.50 3fefC1 LEU 206 HG 0.00 -0.08 -0.25 -0.04 1.64 1.27 3fefC1 LEU 206 HD13 -0.03 0.04 -0.47 -0.04 0.93 0.43 3fefC1 LEU 206 HD23 0.02 0.03 -0.14 -0.04 0.89 0.76 3fefC1 GLY 207 H -0.00 0.30 0.25 -0.55 8.43 8.43 3fefC1 GLY 207 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 3fefC1 GLY 207 HA3 0.08 0.26 0.92 -0.51 4.01 4.76 3fefC1 ILE 208 H 0.08 0.47 0.10 -0.55 8.25 8.35 3fefC1 ILE 208 HA -0.00 0.13 0.90 -0.75 4.18 4.46 3fefC1 ILE 208 HB 0.05 -0.00 0.10 -0.04 1.89 2.00 3fefC1 ILE 208 HG12 0.20 0.02 0.05 -0.04 1.49 1.71 3fefC1 ILE 208 HG13 0.07 0.05 -0.26 -0.04 1.21 1.02 3fefC1 ILE 208 HG23 0.06 0.04 -0.09 -0.04 0.93 0.90 3fefC1 ILE 208 HD13 0.20 0.02 -0.03 -0.04 0.88 1.02 3fefC1 ASN 209 H -0.04 0.23 0.03 -0.55 8.53 8.20 3fefC1 ASN 209 HA -0.14 -0.04 0.13 -0.75 4.76 3.95 3fefC1 ASN 209 HB2 -0.15 0.06 0.01 -0.04 2.88 2.75 3fefC1 ASN 209 HB3 -0.17 0.09 0.07 -0.04 2.79 2.75 3fefC1 ASN 209 HD21 -0.97 -0.03 -0.12 -0.04 7.03 5.87 3fefC1 ASN 209 HD22 -0.48 0.04 -0.11 -0.04 7.74 7.15 3fefC1 HIS 210 H -0.09 0.06 0.08 -0.55 8.41 7.90 3fefC1 HIS 210 HA -0.16 -0.10 0.30 -0.75 4.63 3.93 3fefC1 HIS 210 HB2 0.23 0.28 0.02 -0.04 3.26 3.75 3fefC1 HIS 210 HB3 0.16 -0.04 0.10 -0.04 3.20 3.37 3fefC1 HIS 210 HD2 -0.30 -0.08 0.04 -0.04 6.97 6.59 3fefC1 HIS 210 HE1 -0.02 0.05 -0.08 -0.04 7.75 7.66 3fefC1 PHE 211 H -0.12 0.65 -0.65 -0.55 8.34 7.66 3fefC1 PHE 211 HA -0.49 0.11 0.58 -0.75 4.62 4.06 3fefC1 PHE 211 HB2 -2.35 0.02 -0.25 -0.04 3.15 0.52 3fefC1 PHE 211 HB3 -0.52 -0.06 0.02 -0.04 3.06 2.46 3fefC1 PHE 211 HD2 -0.21 -0.04 0.03 -0.04 7.28 7.02 3fefC1 PHE 211 HE2 0.15 0.06 -0.03 -0.04 7.38 7.53 3fefC1 PHE 211 HZ 0.09 0.04 -0.05 -0.04 7.32 7.36 3fefC1 THR 212 H -0.29 -0.00 -0.25 -0.55 8.28 7.19 3fefC1 THR 212 HA -0.03 0.25 0.68 -0.75 4.39 4.54 3fefC1 THR 212 HB -0.14 0.05 -0.16 -0.04 4.32 4.03 3fefC1 THR 212 HG23 -0.08 0.01 -0.36 -0.04 1.22 0.74 3fefC1 TRP 213 H 0.10 0.69 0.35 -0.55 7.97 8.56 3fefC1 TRP 213 HA -0.17 0.20 0.83 -0.75 4.62 4.72 3fefC1 TRP 213 HB2 -0.19 0.07 -0.01 -0.04 3.23 3.05 3fefC1 TRP 213 HB3 -0.16 -0.01 -0.18 -0.04 3.23 2.84 3fefC1 TRP 213 HD1 -0.47 0.11 -0.25 -0.04 7.22 6.57 3fefC1 TRP 213 HE1 -2.38 0.03 -0.21 -0.04 10.20 7.59 3fefC1 TRP 213 HE3 -0.10 -0.03 -0.50 -0.04 7.59 6.92 3fefC1 TRP 213 HZ2 -0.54 0.02 -0.09 -0.04 7.44 6.78 3fefC1 TRP 213 HZ3 0.08 0.14 -0.18 -0.04 7.13 7.14 3fefC1 TRP 213 HH2 0.04 0.00 -0.06 -0.04 7.19 7.13 3fefC1 ILE 214 H 0.05 0.54 0.15 -0.55 8.25 8.44 3fefC1 ILE 214 HA 0.01 0.37 1.05 -0.75 4.18 4.85 3fefC1 ILE 214 HB -0.09 -0.01 0.10 -0.04 1.89 1.85 3fefC1 ILE 214 HG12 -0.04 -0.00 -0.26 -0.04 1.49 1.14 3fefC1 ILE 214 HG13 -0.09 -0.09 -0.41 -0.04 1.21 0.59 3fefC1 ILE 214 HG23 -0.03 -0.02 -0.21 -0.04 0.93 0.62 3fefC1 ILE 214 HD13 -0.09 0.00 -0.19 -0.04 0.88 0.56 3fefC1 THR 215 H 0.03 0.49 0.31 -0.55 8.28 8.56 3fefC1 THR 215 HA 0.07 0.14 0.83 -0.75 4.39 4.67 3fefC1 THR 215 HB 0.02 -0.01 0.13 -0.04 4.32 4.42 3fefC1 THR 215 HG23 0.02 0.05 -0.08 -0.04 1.22 1.16 3fefC1 LYS 216 H 0.01 0.22 0.23 -0.55 8.42 8.33 3fefC1 LYS 216 HA 0.03 0.14 0.70 -0.75 4.32 4.43 3fefC1 LYS 216 HB2 0.01 -0.05 0.09 -0.04 1.87 1.88 3fefC1 LYS 216 HB3 0.01 0.02 0.04 -0.04 1.79 1.82 3fefC1 LYS 216 HG2 0.02 0.02 0.07 -0.04 1.46 1.53 3fefC1 LYS 216 HG3 0.02 0.05 -0.43 -0.04 1.46 1.05 3fefC1 LYS 216 HD2 0.00 0.02 -0.05 -0.04 1.69 1.63 3fefC1 LYS 216 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 3fefC1 LYS 216 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3fefC1 LYS 216 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 3fefC1 ALA 217 H 0.01 0.22 0.22 -0.55 8.40 8.30 3fefC1 ALA 217 HA 0.00 0.33 0.81 -0.75 4.34 4.73 3fefC1 ALA 217 HB3 -0.02 0.00 -0.14 -0.04 1.41 1.21 3fefC1 SER 218 H 0.02 0.60 0.32 -0.55 8.46 8.85 3fefC1 SER 218 HA 0.02 0.09 0.77 -0.75 4.49 4.61 3fefC1 SER 218 HB2 -0.02 0.18 -0.07 -0.04 3.95 4.00 3fefC1 SER 218 HB3 0.00 -0.06 -0.15 -0.04 3.93 3.68 3fefC1 TYR 219 H 0.04 0.51 0.17 -0.55 8.29 8.46 3fefC1 TYR 219 HA -0.04 0.30 0.85 -0.75 4.56 4.92 3fefC1 TYR 219 HB2 -0.05 0.04 0.01 -0.04 3.06 3.02 3fefC1 TYR 219 HB3 -0.08 -0.04 0.13 -0.04 2.98 2.95 3fefC1 TYR 219 HD2 -0.06 0.07 -0.04 -0.04 7.15 7.08 3fefC1 TYR 219 HE2 -0.02 -0.05 -0.02 -0.04 6.85 6.72 3fefC1 ARG 220 H -0.35 0.23 0.09 -0.55 8.46 7.88 3fefC1 ARG 220 HA -0.18 0.06 0.33 -0.75 4.34 3.80 3fefC1 ARG 220 HB2 -0.25 -0.14 0.39 -0.04 1.90 1.86 3fefC1 ARG 220 HB3 -0.09 0.03 0.20 -0.04 1.80 1.89 3fefC1 ARG 220 HG2 -1.41 -0.07 -0.25 -0.04 1.67 -0.11 3fefC1 ARG 220 HG3 -0.58 0.05 -0.06 -0.04 1.67 1.04 3fefC1 ARG 220 HD2 -0.18 -0.00 0.06 -0.04 3.22 3.06 3fefC1 ARG 220 HD3 -0.35 0.02 0.04 -0.04 3.22 2.89 3fefC1 HIS 221 H -0.06 0.12 0.24 -0.55 8.41 8.16 3fefC1 HIS 221 HA -0.04 0.12 0.41 -0.75 4.63 4.37 3fefC1 HIS 221 HB2 -0.02 -0.00 0.16 -0.04 3.26 3.36 3fefC1 HIS 221 HB3 -0.04 -0.02 0.10 -0.04 3.20 3.20 3fefC1 HIS 221 HD2 -0.00 -0.02 -0.08 -0.04 6.97 6.82 3fefC1 HIS 221 HE1 -0.00 0.01 0.02 -0.04 7.75 7.74 3fefC1 ILE 222 H -0.27 0.56 -0.33 -0.55 8.25 7.65 3fefC1 ILE 222 HA -0.10 0.09 0.66 -0.75 4.18 4.08 3fefC1 ILE 222 HB -0.08 0.07 0.16 -0.04 1.89 2.00 3fefC1 ILE 222 HG12 -0.19 0.01 -0.02 -0.04 1.49 1.26 3fefC1 ILE 222 HG13 -0.95 -0.15 -0.09 -0.04 1.21 -0.01 3fefC1 ILE 222 HG23 -0.03 -0.00 -0.18 -0.04 0.93 0.67 3fefC1 ILE 222 HD13 -0.07 0.02 0.01 -0.04 0.88 0.80 3fefC1 ASP 223 H -0.00 0.16 0.22 -0.55 8.40 8.23 3fefC1 ASP 223 HA 0.01 0.20 0.82 -0.75 4.63 4.91 3fefC1 ASP 223 HB2 0.02 0.07 0.18 -0.04 2.71 2.93 3fefC1 ASP 223 HB3 0.02 -0.02 0.24 -0.04 2.70 2.90 3fefC1 LEU 224 H 0.01 0.64 0.27 -0.55 8.37 8.74 3fefC1 LEU 224 HA 0.01 0.14 0.59 -0.75 4.35 4.33 3fefC1 LEU 224 HB2 -0.00 -0.02 -0.15 -0.04 1.64 1.43 3fefC1 LEU 224 HB3 -0.00 0.00 -0.01 -0.04 1.64 1.59 3fefC1 LEU 224 HG 0.02 0.01 -0.18 -0.04 1.64 1.45 3fefC1 LEU 224 HD13 0.01 0.01 -0.27 -0.04 0.93 0.64 3fefC1 LEU 224 HD23 -0.01 0.03 -0.15 -0.04 0.89 0.71 3fefC1 LEU 225 H 0.04 0.13 -0.07 -0.55 8.37 7.93 3fefC1 LEU 225 HA 0.09 0.08 0.38 -0.75 4.35 4.15 3fefC1 LEU 225 HB2 0.07 -0.04 0.16 -0.04 1.64 1.79 3fefC1 LEU 225 HB3 0.13 0.06 -0.03 -0.04 1.64 1.77 3fefC1 LEU 225 HG 0.11 0.18 0.02 -0.04 1.64 1.90 3fefC1 LEU 225 HD13 0.28 0.00 -0.01 -0.04 0.93 1.17 3fefC1 LEU 225 HD23 0.03 -0.05 -0.19 -0.04 0.89 0.65 3fefC1 PRO 226 HA 0.12 0.10 0.43 -0.51 4.44 4.58 3fefC1 PRO 226 HB2 0.05 0.07 -0.02 -0.04 2.28 2.33 3fefC1 PRO 226 HB3 0.06 0.04 0.08 -0.04 2.02 2.16 3fefC1 PRO 226 HG2 0.05 0.06 0.06 -0.04 2.03 2.16 3fefC1 PRO 226 HG3 0.06 0.06 0.06 -0.04 2.03 2.17 3fefC1 PRO 226 HD2 0.05 0.20 -0.21 -0.04 3.68 3.68 3fefC1 PRO 226 HD3 0.07 0.07 0.11 -0.04 3.65 3.86 3fefC1 ILE 227 H 0.05 0.17 -0.49 -0.55 8.25 7.44 3fefC1 ILE 227 HA 0.02 0.06 0.45 -0.75 4.18 3.95 3fefC1 ILE 227 HB 0.00 0.08 0.10 -0.04 1.89 2.03 3fefC1 ILE 227 HG12 0.00 -0.02 -0.02 -0.04 1.49 1.41 3fefC1 ILE 227 HG13 0.01 0.09 0.06 -0.04 1.21 1.32 3fefC1 ILE 227 HG23 -0.07 0.01 -0.13 -0.04 0.93 0.69 3fefC1 ILE 227 HD13 -0.02 -0.00 -0.05 -0.04 0.88 0.76 3fefC1 PHE 228 H 0.13 0.75 0.01 -0.55 8.34 8.68 3fefC1 PHE 228 HA -0.02 0.01 0.42 -0.75 4.62 4.27 3fefC1 PHE 228 HB2 -0.12 0.06 0.08 -0.04 3.15 3.12 3fefC1 PHE 228 HB3 -0.23 0.09 0.06 -0.04 3.06 2.94 3fefC1 PHE 228 HD2 -0.81 0.04 -0.20 -0.04 7.28 6.28 3fefC1 PHE 228 HE2 -0.07 0.01 -0.10 -0.04 7.38 7.17 3fefC1 PHE 228 HZ 0.05 -0.03 -0.14 -0.04 7.32 7.16 3fefC1 ARG 229 H 0.10 0.51 -0.37 -0.55 8.46 8.15 3fefC1 ARG 229 HA 0.04 0.01 0.36 -0.75 4.34 4.01 3fefC1 ARG 229 HB2 0.31 0.09 0.11 -0.04 1.90 2.37 3fefC1 ARG 229 HB3 0.14 0.20 0.14 -0.04 1.80 2.24 3fefC1 ARG 229 HG2 0.17 -0.03 -0.09 -0.04 1.67 1.68 3fefC1 ARG 229 HG3 0.46 -0.01 0.03 -0.04 1.67 2.10 3fefC1 ARG 229 HD2 0.16 -0.02 0.01 -0.04 3.22 3.32 3fefC1 ARG 229 HD3 0.16 -0.02 -0.01 -0.04 3.22 3.31 3fefC1 GLU 230 H 0.03 0.40 -0.19 -0.55 8.60 8.29 3fefC1 GLU 230 HA -0.00 0.02 0.44 -0.75 4.29 4.00 3fefC1 GLU 230 HB2 0.01 0.10 0.14 -0.04 2.09 2.30 3fefC1 GLU 230 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.92 3fefC1 GLU 230 HG2 0.02 -0.06 0.04 -0.04 2.34 2.30 3fefC1 GLU 230 HG3 0.03 0.21 0.14 -0.04 2.34 2.69 3fefC1 PHE 231 H 0.05 0.66 -0.03 -0.55 8.34 8.47 3fefC1 PHE 231 HA -0.12 -0.00 0.36 -0.75 4.62 4.10 3fefC1 PHE 231 HB2 -0.18 0.08 0.05 -0.04 3.15 3.06 3fefC1 PHE 231 HB3 -0.50 0.11 0.13 -0.04 3.06 2.76 3fefC1 PHE 231 HD2 -0.26 -0.00 -0.11 -0.04 7.28 6.87 3fefC1 PHE 231 HE2 -0.29 -0.03 -0.12 -0.04 7.38 6.90 3fefC1 PHE 231 HZ -1.76 -0.03 -0.11 -0.04 7.32 5.38 3fefC1 SER 232 H -0.36 0.72 -0.27 -0.55 8.46 8.00 3fefC1 SER 232 HA -1.27 -0.03 0.34 -0.75 4.49 2.77 3fefC1 SER 232 HB2 -0.69 0.06 0.04 -0.04 3.95 3.32 3fefC1 SER 232 HB3 -0.14 0.13 0.12 -0.04 3.93 4.00 3fefC1 ALA 233 H -0.13 0.53 -0.12 -0.55 8.40 8.14 3fefC1 ALA 233 HA -0.07 -0.01 0.46 -0.75 4.34 3.97 3fefC1 ALA 233 HB3 -0.03 0.02 0.14 -0.04 1.41 1.50 3fefC1 HIS 234 H -0.17 0.52 -0.22 -0.55 8.41 8.00 3fefC1 HIS 234 HA -0.28 0.03 0.48 -0.75 4.63 4.11 3fefC1 HIS 234 HB2 -0.27 -0.00 0.07 -0.04 3.26 3.02 3fefC1 HIS 234 HB3 -0.53 0.08 0.10 -0.04 3.20 2.81 3fefC1 HIS 234 HD2 -0.21 -0.03 0.02 -0.04 6.97 6.71 3fefC1 HIS 234 HE1 -0.40 -0.02 -0.03 -0.04 7.75 7.25 3fefC1 TYR 235 H -0.47 0.52 -0.12 -0.55 8.29 7.67 3fefC1 TYR 235 HA -0.27 0.14 0.92 -0.75 4.56 4.58 3fefC1 TYR 235 HB2 -0.85 0.09 -0.06 -0.04 3.06 2.20 3fefC1 TYR 235 HB3 -0.13 0.04 -0.21 -0.04 2.98 2.64 3fefC1 TYR 235 HD2 -0.54 0.13 0.03 -0.04 7.15 6.73 3fefC1 TYR 235 HE2 0.09 -0.03 -0.03 -0.04 6.85 6.84 3fefC1 GLY 236 H -0.30 0.35 -0.27 -0.55 8.43 7.67 3fefC1 GLY 236 HA2 -0.00 -0.02 0.38 -0.51 4.01 3.86 3fefC1 GLY 236 HA3 -0.05 0.07 0.31 -0.51 4.01 3.83 3fefC1 GLU 237 H -0.10 0.12 -0.21 -0.55 8.60 7.87 3fefC1 GLU 237 HA -0.08 0.11 0.48 -0.75 4.29 4.04 3fefC1 GLU 237 HB2 -0.09 -0.01 0.09 -0.04 2.09 2.03 3fefC1 GLU 237 HB3 -0.09 -0.00 0.02 -0.04 1.99 1.87 3fefC1 GLU 237 HG2 -0.06 -0.01 0.00 -0.04 2.34 2.23 3fefC1 GLU 237 HG3 -0.07 0.00 0.02 -0.04 2.34 2.25 3fefC1 SER 238 H -0.05 0.07 -0.06 -0.55 8.46 7.87 3fefC1 SER 238 HA -0.03 0.03 0.46 -0.75 4.49 4.19 3fefC1 SER 238 HB2 0.04 -0.08 0.11 -0.04 3.95 3.98 3fefC1 SER 238 HB3 -0.02 -0.08 0.13 -0.04 3.93 3.91 3fefC1 GLY 239 H 0.09 0.44 -0.34 -0.55 8.43 8.08 3fefC1 GLY 239 HA2 0.28 0.05 0.30 -0.51 4.01 4.13 3fefC1 GLY 239 HA3 0.07 0.00 0.79 -0.51 4.01 4.36 3fefC1 TYR 240 H 0.35 0.66 0.24 -0.55 8.29 8.99 3fefC1 TYR 240 HA -0.16 0.11 0.57 -0.75 4.56 4.32 3fefC1 TYR 240 HB2 -0.57 0.07 -0.06 -0.04 3.06 2.45 3fefC1 TYR 240 HB3 0.12 -0.05 0.00 -0.04 2.98 3.01 3fefC1 TYR 240 HD2 -0.74 -0.03 -0.23 -0.04 7.15 6.11 3fefC1 TYR 240 HE2 0.01 -0.06 -0.12 -0.04 6.85 6.64 3fefC1 GLU 241 H -0.51 0.21 0.08 -0.55 8.60 7.84 3fefC1 GLU 241 HA 0.10 0.15 0.93 -0.75 4.29 4.71 3fefC1 GLU 241 HB2 -0.09 0.03 0.07 -0.04 2.09 2.06 3fefC1 GLU 241 HB3 0.03 0.08 -0.11 -0.04 1.99 1.94 3fefC1 GLU 241 HG2 0.17 0.02 -0.06 -0.04 2.34 2.43 3fefC1 GLU 241 HG3 0.07 0.02 -0.20 -0.04 2.34 2.19 3fefC1 LEU 242 H 0.15 0.08 0.09 -0.55 8.37 8.15 3fefC1 LEU 242 HA 0.15 0.05 0.40 -0.75 4.35 4.20 3fefC1 LEU 242 HB2 0.11 -0.04 0.04 -0.04 1.64 1.71 3fefC1 LEU 242 HB3 0.10 0.07 0.02 -0.04 1.64 1.79 3fefC1 LEU 242 HG 0.33 -0.03 0.05 -0.04 1.64 1.96 3fefC1 LEU 242 HD13 0.15 -0.00 -0.02 -0.04 0.93 1.02 3fefC1 LEU 242 HD23 0.22 0.01 -0.06 -0.04 0.89 1.03 3fefC1 GLU 243 H 0.07 0.08 0.15 -0.55 8.60 8.36 3fefC1 GLU 243 HA -0.01 0.03 0.37 -0.75 4.29 3.93 3fefC1 GLU 243 HB2 0.05 0.02 0.17 -0.04 2.09 2.29 3fefC1 GLU 243 HB3 0.03 0.01 0.04 -0.04 1.99 2.03 3fefC1 GLU 243 HG2 0.01 -0.04 0.10 -0.04 2.34 2.37 3fefC1 GLU 243 HG3 0.03 0.04 0.04 -0.04 2.34 2.41 3fefC1 GLY 244 H -0.00 0.11 0.18 -0.55 8.43 8.17 3fefC1 GLY 244 HA2 0.00 -0.02 0.32 -0.51 4.01 3.81 3fefC1 GLY 244 HA3 0.01 0.04 0.40 -0.51 4.01 3.95 3fefC1 GLU 245 H 0.00 0.33 -0.15 -0.55 8.60 8.24 3fefC1 GLU 245 HA 0.02 0.14 0.91 -0.75 4.29 4.61 3fefC1 GLU 245 HB2 0.04 0.34 -0.13 -0.04 2.09 2.30 3fefC1 GLU 245 HB3 0.06 -0.14 -0.12 -0.04 1.99 1.76 3fefC1 GLU 245 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 3fefC1 GLU 245 HG3 0.04 0.12 -0.29 -0.04 2.34 2.17 3fefC1 CYS 246 H 0.02 0.23 0.13 -0.55 8.50 8.34 3fefC1 CYS 246 HA 0.06 0.20 0.74 -0.75 4.58 4.82 3fefC1 CYS 246 HB2 -0.02 0.12 -0.08 -0.04 2.97 2.94 3fefC1 CYS 246 HB3 -0.05 -0.01 0.05 -0.04 2.97 2.92 3fefC1 TRP 247 H 0.32 0.25 0.04 -0.55 7.97 8.03 3fefC1 TRP 247 HA 0.05 0.00 0.14 -0.75 4.62 4.06 3fefC1 TRP 247 HB2 0.02 0.02 -0.17 -0.04 3.23 3.06 3fefC1 TRP 247 HB3 0.00 0.06 -0.17 -0.04 3.23 3.08 3fefC1 TRP 247 HD1 -0.01 0.01 0.01 -0.04 7.22 7.19 3fefC1 TRP 247 HE1 -0.03 0.05 -0.01 -0.04 10.20 10.17 3fefC1 TRP 247 HE3 -0.18 0.07 -0.43 -0.04 7.59 7.01 3fefC1 TRP 247 HZ2 -0.08 0.03 0.00 -0.04 7.44 7.35 3fefC1 TRP 247 HZ3 -0.91 0.09 -0.37 -0.04 7.13 5.91 3fefC1 TRP 247 HH2 -0.21 -0.05 -0.05 -0.04 7.19 6.84 3fefC1 ARG 248 H -0.65 0.02 -0.44 -0.55 8.46 6.83 3fefC1 ARG 248 HA -0.39 0.19 0.59 -0.75 4.34 3.98 3fefC1 ARG 248 HB2 -0.47 -0.02 -0.04 -0.04 1.90 1.33 3fefC1 ARG 248 HB3 -0.37 0.02 0.06 -0.04 1.80 1.47 3fefC1 ARG 248 HG2 -1.57 0.05 -0.09 -0.04 1.67 0.02 3fefC1 ARG 248 HG3 -1.67 -0.04 -0.07 -0.04 1.67 -0.14 3fefC1 ARG 248 HD2 -0.35 -0.00 -0.03 -0.04 3.22 2.79 3fefC1 ARG 248 HD3 -0.35 0.00 -0.02 -0.04 3.22 2.80 3fefC1 ASP 249 H -0.07 0.65 -0.23 -0.55 8.40 8.20 3fefC1 ASP 249 HA -0.09 0.04 0.32 -0.75 4.63 4.14 3fefC1 ASP 249 HB2 0.00 -0.02 0.08 -0.04 2.71 2.73 3fefC1 ASP 249 HB3 -0.02 -0.02 0.04 -0.04 2.70 2.67 3fefC1 SER 250 H -0.09 0.32 -0.12 -0.55 8.46 8.02 3fefC1 SER 250 HA -0.23 0.17 0.41 -0.75 4.49 4.09 3fefC1 SER 250 HB2 -0.01 -0.02 0.17 -0.04 3.95 4.05 3fefC1 SER 250 HB3 0.02 0.15 -0.27 -0.04 3.93 3.79 3fefC1 VAL 251 H -0.59 0.17 0.14 -0.55 8.24 7.40 3fefC1 VAL 251 HA -0.86 0.17 0.43 -0.75 4.13 3.12 3fefC1 VAL 251 HB -0.52 0.09 -0.02 -0.04 2.12 1.63 3fefC1 VAL 251 HG13 -0.59 0.01 0.08 -0.04 0.97 0.42 3fefC1 VAL 251 HG23 -1.46 -0.01 -0.05 -0.04 0.95 -0.61 3fefC1 PHE 252 H -0.30 0.01 -0.30 -0.55 8.34 7.20 3fefC1 PHE 252 HA -0.00 0.10 0.61 -0.75 4.62 4.58 3fefC1 PHE 252 HB2 -0.01 0.03 -0.04 -0.04 3.15 3.09 3fefC1 PHE 252 HB3 0.03 -0.02 0.08 -0.04 3.06 3.10 3fefC1 PHE 252 HD2 0.00 0.00 -0.02 -0.04 7.28 7.23 3fefC1 PHE 252 HE2 0.14 0.02 -0.03 -0.04 7.38 7.46 3fefC1 PHE 252 HZ 0.23 0.01 -0.04 -0.04 7.32 7.48 3fefC1 CYS 253 H 0.08 0.38 -0.33 -0.55 8.50 8.08 3fefC1 CYS 253 HA 0.15 0.09 0.80 -0.75 4.58 4.86 3fefC1 CYS 253 HB2 0.18 0.31 0.14 -0.04 2.97 3.56 3fefC1 CYS 253 HB3 0.19 -0.04 0.07 -0.04 2.97 3.14 3fefC1 SER 254 H 0.07 0.23 0.31 -0.55 8.46 8.53 3fefC1 SER 254 HA 0.22 0.42 0.85 -0.75 4.49 5.22 3fefC1 SER 254 HB2 0.01 0.12 0.33 -0.04 3.95 4.37 3fefC1 SER 254 HB3 0.04 -0.03 -0.16 -0.04 3.93 3.74 3fefC1 ALA 255 H -0.20 0.46 0.35 -0.55 8.40 8.46 3fefC1 ALA 255 HA -0.00 0.34 1.00 -0.75 4.34 4.93 3fefC1 ALA 255 HB3 -0.12 -0.01 0.14 -0.04 1.41 1.39 3fefC1 HIS 256 H -0.39 0.01 0.00 -0.55 8.41 7.49 3fefC1 HIS 256 HA -0.17 -0.13 0.39 -0.75 4.63 3.96 3fefC1 HIS 256 HB2 -0.41 0.25 -0.00 -0.04 3.26 3.06 3fefC1 HIS 256 HB3 -0.59 -0.05 0.16 -0.04 3.20 2.67 3fefC1 HIS 256 HD2 -0.06 -0.06 -0.01 -0.04 6.97 6.79 3fefC1 HIS 256 HE1 0.16 -0.07 -0.00 -0.04 7.75 7.79 3fefC1 ARG 257 H -0.00 0.13 -0.29 -0.55 8.46 7.74 3fefC1 ARG 257 HA 0.34 0.22 0.50 -0.75 4.34 4.64 3fefC1 ARG 257 HB2 0.25 0.14 0.09 -0.04 1.90 2.33 3fefC1 ARG 257 HB3 0.40 0.04 0.03 -0.04 1.80 2.22 3fefC1 ARG 257 HG2 0.13 0.06 -0.04 -0.04 1.67 1.78 3fefC1 ARG 257 HG3 -0.05 -0.11 -0.10 -0.04 1.67 1.37 3fefC1 ARG 257 HD2 -0.16 0.10 -0.15 -0.04 3.22 2.97 3fefC1 ARG 257 HD3 -0.26 0.07 0.03 -0.04 3.22 3.02 3fefC1 VAL 258 H -0.02 0.05 -0.09 -0.55 8.24 7.62 3fefC1 VAL 258 HA -0.30 0.15 0.46 -0.75 4.13 3.69 3fefC1 VAL 258 HB -0.40 -0.15 0.11 -0.04 2.12 1.63 3fefC1 VAL 258 HG13 -0.89 0.02 -0.12 -0.04 0.97 -0.06 3fefC1 VAL 258 HG23 -0.66 0.05 0.00 -0.04 0.95 0.30 3fefC1 ALA 259 H -0.15 -0.01 -0.20 -0.55 8.40 7.49 3fefC1 ALA 259 HA -0.08 0.05 0.39 -0.75 4.34 3.94 3fefC1 ALA 259 HB3 -0.13 0.05 0.09 -0.04 1.41 1.38 3fefC1 PHE 260 H -0.07 0.52 -0.17 -0.55 8.34 8.07 3fefC1 PHE 260 HA 0.27 0.01 0.44 -0.75 4.62 4.58 3fefC1 PHE 260 HB2 0.15 0.13 0.18 -0.04 3.15 3.58 3fefC1 PHE 260 HB3 0.11 0.01 0.05 -0.04 3.06 3.18 3fefC1 PHE 260 HD2 -0.02 0.00 -0.08 -0.04 7.28 7.14 3fefC1 PHE 260 HE2 -0.27 -0.03 -0.17 -0.04 7.38 6.87 3fefC1 PHE 260 HZ -0.42 -0.03 -0.15 -0.04 7.32 6.68 3fefC1 ASP 261 H 0.31 0.49 -0.20 -0.55 8.40 8.45 3fefC1 ASP 261 HA 0.31 0.03 0.44 -0.75 4.63 4.65 3fefC1 ASP 261 HB2 0.53 0.11 0.16 -0.04 2.71 3.47 3fefC1 ASP 261 HB3 0.12 0.02 0.19 -0.04 2.70 2.99 3fefC1 LEU 262 H 0.17 0.65 -0.06 -0.55 8.37 8.59 3fefC1 LEU 262 HA 0.33 0.01 0.48 -0.75 4.35 4.42 3fefC1 LEU 262 HB2 0.17 0.07 0.15 -0.04 1.64 1.98 3fefC1 LEU 262 HB3 0.64 -0.05 0.03 -0.04 1.64 2.22 3fefC1 LEU 262 HG -0.02 0.31 0.02 -0.04 1.64 1.91 3fefC1 LEU 262 HD13 0.02 -0.04 -0.11 -0.04 0.93 0.76 3fefC1 LEU 262 HD23 0.33 -0.01 -0.07 -0.04 0.89 1.10 3fefC1 PHE 263 H 0.46 0.64 -0.06 -0.55 8.34 8.84 3fefC1 PHE 263 HA 0.34 0.11 0.60 -0.75 4.62 4.92 3fefC1 PHE 263 HB2 0.44 -0.01 0.09 -0.04 3.15 3.63 3fefC1 PHE 263 HB3 0.47 0.09 0.15 -0.04 3.06 3.72 3fefC1 PHE 263 HD2 0.21 0.04 -0.42 -0.04 7.28 7.07 3fefC1 PHE 263 HE2 0.16 0.02 -0.16 -0.04 7.38 7.36 3fefC1 PHE 263 HZ 0.20 -0.00 -0.08 -0.04 7.32 7.39 3fefC1 GLU 264 H 0.37 0.57 -0.09 -0.55 8.60 8.90 3fefC1 GLU 264 HA 0.04 -0.01 0.34 -0.75 4.29 3.91 3fefC1 GLU 264 HB2 0.14 0.10 0.11 -0.04 2.09 2.40 3fefC1 GLU 264 HB3 0.09 -0.06 0.02 -0.04 1.99 1.99 3fefC1 GLU 264 HG2 0.30 0.28 0.08 -0.04 2.34 2.95 3fefC1 GLU 264 HG3 0.16 -0.06 -0.00 -0.04 2.34 2.40 3fefC1 THR 265 H 0.02 0.32 -0.34 -0.55 8.28 7.73 3fefC1 THR 265 HA -0.17 0.03 0.43 -0.75 4.39 3.93 3fefC1 THR 265 HB -0.62 0.04 0.12 -0.04 4.32 3.82 3fefC1 THR 265 HG23 -0.61 -0.03 -0.04 -0.04 1.22 0.49 3fefC1 TYR 266 H 0.00 0.50 0.01 -0.55 8.29 8.25 3fefC1 TYR 266 HA -0.10 0.12 0.82 -0.75 4.56 4.65 3fefC1 TYR 266 HB2 0.00 0.13 0.09 -0.04 3.06 3.25 3fefC1 TYR 266 HB3 -0.29 -0.14 0.03 -0.04 2.98 2.54 3fefC1 TYR 266 HD2 0.07 0.01 0.01 -0.04 7.15 7.20 3fefC1 TYR 266 HE2 0.10 -0.03 -0.06 -0.04 6.85 6.82 3fefC1 GLY 267 H -0.21 0.59 0.21 -0.55 8.43 8.48 3fefC1 GLY 267 HA2 -0.76 0.05 0.31 -0.51 4.01 3.10 3fefC1 GLY 267 HA3 -0.18 0.05 0.43 -0.51 4.01 3.79 3fefC1 ALA 268 H 0.15 0.10 -0.23 -0.55 8.40 7.88 3fefC1 ALA 268 HA 0.21 0.22 0.72 -0.75 4.34 4.74 3fefC1 ALA 268 HB3 0.20 -0.01 -0.12 -0.04 1.41 1.45 3fefC1 ILE 269 H 0.12 0.57 0.20 -0.55 8.25 8.59 3fefC1 ILE 269 HA 0.04 0.16 0.54 -0.75 4.18 4.17 3fefC1 ILE 269 HB -0.23 -0.09 0.11 -0.04 1.89 1.64 3fefC1 ILE 269 HG12 -1.05 0.03 -0.12 -0.04 1.49 0.31 3fefC1 ILE 269 HG13 -0.13 0.05 -0.03 -0.04 1.21 1.06 3fefC1 ILE 269 HG23 -0.68 0.04 -0.16 -0.04 0.93 0.09 3fefC1 ILE 269 HD13 -0.58 -0.01 -0.12 -0.04 0.88 0.12 3fefC1 PRO 270 HA -1.50 0.15 0.52 -0.51 4.44 3.10 3fefC1 PRO 270 HB2 -0.46 -0.08 -0.00 -0.04 2.28 1.69 3fefC1 PRO 270 HB3 -1.14 0.05 0.05 -0.04 2.02 0.94 3fefC1 PRO 270 HG2 -0.10 -0.05 0.22 -0.04 2.03 2.06 3fefC1 PRO 270 HG3 -0.21 0.06 0.03 -0.04 2.03 1.87 3fefC1 PRO 270 HD2 -0.03 0.02 0.21 -0.04 3.68 3.84 3fefC1 PRO 270 HD3 0.22 0.34 0.35 -0.04 3.65 4.52 3fefC1 ALA 271 H -0.69 0.73 0.11 -0.55 8.40 8.00 3fefC1 ALA 271 HA -0.21 0.21 0.80 -0.75 4.34 4.38 3fefC1 ALA 271 HB3 -0.19 -0.02 -0.17 -0.04 1.41 0.99 3fefC1 ALA 272 H -0.25 0.36 -0.19 -0.55 8.40 7.77 3fefC1 ALA 272 HA -0.04 0.06 0.19 -0.75 4.34 3.79 3fefC1 ALA 272 HB3 -0.08 0.00 -0.04 -0.04 1.41 1.26 3fefC1 GLY 273 H 0.13 0.09 0.10 -0.55 8.43 8.20 3fefC1 GLY 273 HA2 0.02 0.11 0.41 -0.51 4.01 4.04 3fefC1 GLY 273 HA3 0.08 0.08 0.34 -0.51 4.01 3.99 3fefC1 ASP 274 H -0.11 0.17 0.19 -0.55 8.40 8.10 3fefC1 ASP 274 HA -0.32 0.08 0.41 -0.75 4.63 4.05 3fefC1 ASP 274 HB2 -0.21 0.05 0.15 -0.04 2.71 2.66 3fefC1 ASP 274 HB3 -0.70 0.11 0.01 -0.04 2.70 2.08 3fefC1 ARG 275 H -0.10 0.11 -0.23 -0.55 8.46 7.69 3fefC1 ARG 275 HA -0.05 0.10 0.33 -0.75 4.34 3.97 3fefC1 ARG 275 HB2 -0.00 0.07 0.03 -0.04 1.90 1.96 3fefC1 ARG 275 HB3 0.13 0.11 0.11 -0.04 1.80 2.11 3fefC1 ARG 275 HG2 -0.22 -0.22 -0.08 -0.04 1.67 1.10 3fefC1 ARG 275 HG3 -0.68 -0.02 -0.26 -0.04 1.67 0.67 3fefC1 ARG 275 HD2 0.04 0.14 0.04 -0.04 3.22 3.41 3fefC1 ARG 275 HD3 0.03 -0.07 -0.00 -0.04 3.22 3.14 3fefC1 HIS 276 H -0.12 0.27 -0.36 -0.55 8.41 7.66 3fefC1 HIS 276 HA 0.02 0.07 0.85 -0.75 4.63 4.81 3fefC1 HIS 276 HB2 -0.06 0.05 0.09 -0.04 3.26 3.30 3fefC1 HIS 276 HB3 0.06 0.07 0.05 -0.04 3.20 3.34 3fefC1 HIS 276 HD2 -0.21 -0.04 -0.03 -0.04 6.97 6.64 3fefC1 HIS 276 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 3fefC1 LEU 277 H -0.02 0.41 -0.02 -0.55 8.37 8.19 3fefC1 LEU 277 HA 0.18 0.13 0.29 -0.75 4.35 4.19 3fefC1 LEU 277 HB2 -0.22 -0.03 0.05 -0.04 1.64 1.39 3fefC1 LEU 277 HB3 -0.08 0.03 -0.08 -0.04 1.64 1.47 3fefC1 LEU 277 HG -0.14 0.05 -0.20 -0.04 1.64 1.32 3fefC1 LEU 277 HD13 -0.26 -0.03 -0.15 -0.04 0.93 0.44 3fefC1 LEU 277 HD23 -0.35 0.01 -0.06 -0.04 0.89 0.45 3fefC1 ALA 278 H -0.18 0.48 -0.26 -0.55 8.40 7.90 3fefC1 ALA 278 HA -0.06 0.06 0.29 -0.75 4.34 3.88 3fefC1 ALA 278 HB3 -0.21 -0.02 -0.03 -0.04 1.41 1.12 3fefC1 GLU 279 H 0.10 0.38 -0.49 -0.55 8.60 8.04 3fefC1 GLU 279 HA 0.02 0.17 0.74 -0.75 4.29 4.46 3fefC1 GLU 279 HB2 -0.05 0.14 0.11 -0.04 2.09 2.25 3fefC1 GLU 279 HB3 -0.15 -0.08 0.10 -0.04 1.99 1.82 3fefC1 GLU 279 HG2 0.02 0.06 0.11 -0.04 2.34 2.49 3fefC1 GLU 279 HG3 0.05 0.13 0.05 -0.04 2.34 2.53 3fefC1 PHE 280 H 0.22 0.52 -0.24 -0.55 8.34 8.29 3fefC1 PHE 280 HA -0.19 0.06 0.58 -0.75 4.62 4.32 3fefC1 PHE 280 HB2 -0.24 0.15 0.09 -0.04 3.15 3.11 3fefC1 PHE 280 HB3 -1.02 0.00 -0.02 -0.04 3.06 1.98 3fefC1 PHE 280 HD2 -0.79 0.11 -0.04 -0.04 7.28 6.53 3fefC1 PHE 280 HE2 -0.14 -0.06 -0.13 -0.04 7.38 7.01 3fefC1 PHE 280 HZ -0.02 0.08 -0.13 -0.04 7.32 7.21 3fefC1 LEU 281 H 0.16 0.20 -0.06 -0.55 8.37 8.13 3fefC1 LEU 281 HA 0.11 0.21 0.85 -0.75 4.35 4.78 3fefC1 LEU 281 HB2 0.21 0.12 0.08 -0.04 1.64 2.01 3fefC1 LEU 281 HB3 0.21 0.05 0.01 -0.04 1.64 1.87 3fefC1 LEU 281 HG 0.44 -0.04 -0.13 -0.04 1.64 1.86 3fefC1 LEU 281 HD13 0.29 -0.02 -0.11 -0.04 0.93 1.04 3fefC1 LEU 281 HD23 0.44 0.01 -0.05 -0.04 0.89 1.25 3fefC1 PRO 282 HA 0.01 0.07 0.51 -0.51 4.44 4.52 3fefC1 PRO 282 HB2 0.01 -0.01 0.02 -0.04 2.28 2.25 3fefC1 PRO 282 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 3fefC1 PRO 282 HG2 0.03 0.02 0.10 -0.04 2.03 2.14 3fefC1 PRO 282 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 3fefC1 PRO 282 HD2 0.11 0.09 0.22 -0.04 3.68 4.05 3fefC1 PRO 282 HD3 0.07 0.17 0.26 -0.04 3.65 4.10 3fefC1 GLY 283 H -0.07 0.30 0.29 -0.55 8.43 8.40 3fefC1 GLY 283 HA2 -0.29 0.09 0.26 -0.51 4.01 3.56 3fefC1 GLY 283 HA3 -0.67 0.08 0.53 -0.51 4.01 3.44 3fefC1 PRO 284 HA -0.08 0.14 0.51 -0.51 4.44 4.50 3fefC1 PRO 284 HB2 0.20 0.02 0.07 -0.04 2.28 2.54 3fefC1 PRO 284 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 3fefC1 PRO 284 HG2 -0.17 0.05 -0.06 -0.04 2.03 1.80 3fefC1 PRO 284 HG3 0.10 0.07 0.03 -0.04 2.03 2.19 3fefC1 PRO 284 HD2 -0.96 0.14 0.19 -0.04 3.68 3.00 3fefC1 PRO 284 HD3 -0.26 0.16 0.13 -0.04 3.65 3.63 3fefC1 TYR 285 H -0.70 0.15 -0.60 -0.55 8.29 6.59 3fefC1 TYR 285 HA -0.36 0.11 0.06 -0.75 4.56 3.61 3fefC1 TYR 285 HB2 -0.09 0.05 0.01 -0.04 3.06 2.99 3fefC1 TYR 285 HB3 -0.13 -0.02 -0.08 -0.04 2.98 2.71 3fefC1 TYR 285 HD2 -1.21 0.08 -0.06 -0.04 7.15 5.92 3fefC1 TYR 285 HE2 -0.93 0.10 -0.07 -0.04 6.85 5.91 3fefC1 LEU 286 H 0.16 0.22 -0.12 -0.55 8.37 8.09 3fefC1 LEU 286 HA 0.28 0.03 0.11 -0.75 4.35 4.02 3fefC1 LEU 286 HB2 0.12 0.07 0.03 -0.04 1.64 1.83 3fefC1 LEU 286 HB3 0.16 -0.00 -0.10 -0.04 1.64 1.67 3fefC1 LEU 286 HG 0.21 -0.03 -0.05 -0.04 1.64 1.74 3fefC1 LEU 286 HD13 0.10 0.10 0.01 -0.04 0.93 1.09 3fefC1 LEU 286 HD23 0.24 -0.04 -0.16 -0.04 0.89 0.89 3fefC1 LYS 287 H 0.06 0.12 -0.45 -0.55 8.42 7.59 3fefC1 LYS 287 HA -0.14 0.18 0.84 -0.75 4.32 4.45 3fefC1 LYS 287 HB2 0.00 0.01 0.01 -0.04 1.87 1.86 3fefC1 LYS 287 HB3 -0.06 -0.01 0.11 -0.04 1.79 1.80 3fefC1 LYS 287 HG2 -0.14 0.03 -0.03 -0.04 1.46 1.28 3fefC1 LYS 287 HG3 0.04 -0.09 -0.12 -0.04 1.46 1.25 3fefC1 LYS 287 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 3fefC1 LYS 287 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 3fefC1 LYS 287 HE2 0.22 0.15 0.11 -0.04 2.99 3.42 3fefC1 LYS 287 HE3 0.11 -0.07 0.07 -0.04 2.99 3.06 3fefC1 GLN 288 H 0.14 0.33 -0.30 -0.55 8.47 8.10 3fefC1 GLN 288 HA 0.04 0.12 0.67 -0.75 4.36 4.44 3fefC1 GLN 288 HB2 0.38 0.13 0.15 -0.04 2.15 2.78 3fefC1 GLN 288 HB3 0.12 -0.16 0.18 -0.04 2.02 2.13 3fefC1 GLN 288 HG2 0.05 0.08 0.01 -0.04 2.40 2.50 3fefC1 GLN 288 HG3 0.09 -0.01 -0.25 -0.04 2.39 2.18 3fefC1 GLN 288 HE21 0.09 -0.01 0.00 -0.04 6.97 7.01 3fefC1 GLN 288 HE22 0.10 0.00 -0.00 -0.04 7.69 7.75 3fefC1 PRO 289 HA -0.18 0.09 0.25 -0.51 4.44 4.09 3fefC1 PRO 289 HB2 -0.41 0.20 0.01 -0.04 2.28 2.04 3fefC1 PRO 289 HB3 -0.71 -0.01 -0.06 -0.04 2.02 1.19 3fefC1 PRO 289 HG2 -0.11 -0.03 0.05 -0.04 2.03 1.90 3fefC1 PRO 289 HG3 -0.15 0.08 0.01 -0.04 2.03 1.93 3fefC1 PRO 289 HD2 -0.05 0.10 -0.12 -0.04 3.68 3.57 3fefC1 PRO 289 HD3 -0.06 0.22 -0.42 -0.04 3.65 3.35 3fefC1 GLU 290 H -0.03 0.14 -0.17 -0.55 8.60 7.99 3fefC1 GLU 290 HA -0.04 0.13 0.59 -0.75 4.29 4.21 3fefC1 GLU 290 HB2 0.15 0.04 0.03 -0.04 2.09 2.26 3fefC1 GLU 290 HB3 0.20 0.02 0.06 -0.04 1.99 2.23 3fefC1 GLU 290 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 3fefC1 GLU 290 HG3 0.04 0.03 0.01 -0.04 2.34 2.37 3fefC1 VAL 291 H -0.05 0.11 -0.16 -0.55 8.24 7.59 3fefC1 VAL 291 HA -0.22 0.08 0.50 -0.75 4.13 3.73 3fefC1 VAL 291 HB -0.17 0.12 0.11 -0.04 2.12 2.13 3fefC1 VAL 291 HG13 -0.78 0.00 -0.11 -0.04 0.97 0.04 3fefC1 VAL 291 HG23 -0.11 -0.02 0.05 -0.04 0.95 0.83 3fefC1 TRP 292 H 0.08 0.28 -0.46 -0.55 7.97 7.32 3fefC1 TRP 292 HA -0.00 0.17 0.55 -0.75 4.62 4.59 3fefC1 TRP 292 HB2 0.34 0.12 0.01 -0.04 3.23 3.66 3fefC1 TRP 292 HB3 0.26 -0.19 0.04 -0.04 3.23 3.30 3fefC1 TRP 292 HD1 0.12 0.30 -0.06 -0.04 7.22 7.54 3fefC1 TRP 292 HE1 0.02 -0.01 -0.15 -0.04 10.20 10.01 3fefC1 TRP 292 HE3 0.09 -0.18 -0.19 -0.04 7.59 7.28 3fefC1 TRP 292 HZ2 0.04 -0.01 -0.05 -0.04 7.44 7.38 3fefC1 TRP 292 HZ3 0.16 0.14 -0.08 -0.04 7.13 7.31 3fefC1 TRP 292 HH2 0.14 0.02 -0.03 -0.04 7.19 7.28 3fefC1 LYS 293 H -0.42 0.27 -0.45 -0.55 8.42 7.26 3fefC1 LYS 293 HA -2.26 0.09 0.35 -0.75 4.32 1.74 3fefC1 LYS 293 HB2 -0.57 -0.12 -0.03 -0.04 1.87 1.11 3fefC1 LYS 293 HB3 -1.87 -0.13 0.16 -0.04 1.79 -0.08 3fefC1 LYS 293 HG2 -0.80 0.18 0.02 -0.04 1.46 0.82 3fefC1 LYS 293 HG3 -0.45 0.15 -0.22 -0.04 1.46 0.90 3fefC1 LYS 293 HD2 -0.33 0.01 0.04 -0.04 1.69 1.37 3fefC1 LYS 293 HD3 -0.60 -0.15 0.03 -0.04 1.68 0.91 3fefC1 LYS 293 HE2 -0.09 -0.06 0.04 -0.04 2.99 2.83 3fefC1 LYS 293 HE3 -0.18 0.12 0.02 -0.04 2.99 2.91 3fefC1 PHE 294 H -0.35 0.55 0.03 -0.55 8.34 8.02 3fefC1 PHE 294 HA 0.05 0.27 0.63 -0.75 4.62 4.81 3fefC1 PHE 294 HB2 0.00 -0.05 0.16 -0.04 3.15 3.22 3fefC1 PHE 294 HB3 -0.09 -0.09 -0.06 -0.04 3.06 2.78 3fefC1 PHE 294 HD2 0.01 0.09 -0.21 -0.04 7.28 7.13 3fefC1 PHE 294 HE2 0.09 0.01 -0.19 -0.04 7.38 7.25 3fefC1 PHE 294 HZ 0.06 -0.06 -0.48 -0.04 7.32 6.80 3fefC1 HIS 295 H 0.30 0.24 0.20 -0.55 8.41 8.60 3fefC1 HIS 295 HA -0.15 0.16 1.01 -0.75 4.63 4.90 3fefC1 HIS 295 HB2 -0.09 0.07 0.07 -0.04 3.26 3.28 3fefC1 HIS 295 HB3 -0.09 0.08 0.11 -0.04 3.20 3.25 3fefC1 HIS 295 HD2 0.19 0.22 0.08 -0.04 6.97 7.41 3fefC1 HIS 295 HE1 -0.36 -0.05 -0.11 -0.04 7.75 7.19 3fefC1 LEU 296 H -0.04 0.12 0.18 -0.55 8.37 8.09 3fefC1 LEU 296 HA 0.05 0.08 0.93 -0.75 4.35 4.65 3fefC1 LEU 296 HB2 0.05 -0.05 0.01 -0.04 1.64 1.61 3fefC1 LEU 296 HB3 0.07 0.17 0.12 -0.04 1.64 1.96 3fefC1 LEU 296 HG -0.03 -0.04 0.05 -0.04 1.64 1.58 3fefC1 LEU 296 HD13 0.15 0.05 -0.07 -0.04 0.93 1.02 3fefC1 LEU 296 HD23 -0.03 -0.00 -0.19 -0.04 0.89 0.63 3fefC1 THR 297 H -0.01 0.82 0.32 -0.55 8.28 8.87 3fefC1 THR 297 HA -0.17 0.12 0.97 -0.75 4.39 4.56 3fefC1 THR 297 HB -0.03 0.10 0.27 -0.04 4.32 4.61 3fefC1 THR 297 HG23 -0.09 -0.02 -0.08 -0.04 1.22 0.98 3fefC1 PRO 298 HA 0.34 0.20 0.56 -0.51 4.44 5.02 3fefC1 PRO 298 HB2 0.12 -0.15 0.07 -0.04 2.28 2.28 3fefC1 PRO 298 HB3 0.15 0.14 0.10 -0.04 2.02 2.38 3fefC1 PRO 298 HG2 0.15 -0.25 0.11 -0.04 2.03 1.99 3fefC1 PRO 298 HG3 0.07 0.13 0.09 -0.04 2.03 2.27 3fefC1 PRO 298 HD2 -0.06 0.04 0.28 -0.04 3.68 3.90 3fefC1 PRO 298 HD3 0.01 0.33 0.12 -0.04 3.65 4.07 3fefC1 ILE 299 H 0.83 0.24 0.19 -0.55 8.25 8.96 3fefC1 ILE 299 HA 0.17 0.10 0.37 -0.75 4.18 4.07 3fefC1 ILE 299 HB 0.24 -0.00 0.14 -0.04 1.89 2.24 3fefC1 ILE 299 HG12 0.06 -0.03 0.12 -0.04 1.49 1.59 3fefC1 ILE 299 HG13 0.10 0.23 0.12 -0.04 1.21 1.61 3fefC1 ILE 299 HG23 0.10 0.06 0.11 -0.04 0.93 1.17 3fefC1 ILE 299 HD13 0.06 0.01 -0.07 -0.04 0.88 0.84 3fefC1 SER 300 H 0.13 0.09 -0.34 -0.55 8.46 7.79 3fefC1 SER 300 HA 0.04 0.10 0.48 -0.75 4.49 4.36 3fefC1 SER 300 HB2 0.03 0.04 0.06 -0.04 3.95 4.03 3fefC1 SER 300 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 3fefC1 PHE 301 H 0.23 0.33 -0.22 -0.55 8.34 8.13 3fefC1 PHE 301 HA -0.00 0.07 0.52 -0.75 4.62 4.46 3fefC1 PHE 301 HB2 -0.03 0.01 0.12 -0.04 3.15 3.21 3fefC1 PHE 301 HB3 -0.01 0.23 0.14 -0.04 3.06 3.38 3fefC1 PHE 301 HD2 -0.02 0.04 -0.11 -0.04 7.28 7.14 3fefC1 PHE 301 HE2 0.07 0.02 -0.03 -0.04 7.38 7.40 3fefC1 PHE 301 HZ 0.17 0.01 -0.01 -0.04 7.32 7.45 3fefC1 ARG 302 H 0.20 0.28 -0.19 -0.55 8.46 8.20 3fefC1 ARG 302 HA -0.03 0.04 0.47 -0.75 4.34 4.07 3fefC1 ARG 302 HB2 0.11 0.14 0.12 -0.04 1.90 2.23 3fefC1 ARG 302 HB3 0.09 -0.03 0.01 -0.04 1.80 1.83 3fefC1 ARG 302 HG2 0.27 -0.05 -0.01 -0.04 1.67 1.84 3fefC1 ARG 302 HG3 0.25 0.07 -0.03 -0.04 1.67 1.92 3fefC1 ARG 302 HD2 0.13 0.05 -0.02 -0.04 3.22 3.33 3fefC1 ARG 302 HD3 0.15 -0.04 -0.03 -0.04 3.22 3.26 3fefC1 LYS 303 H 0.01 0.43 -0.23 -0.55 8.42 8.08 3fefC1 LYS 303 HA -0.01 0.03 0.54 -0.75 4.32 4.12 3fefC1 LYS 303 HB2 0.01 0.08 0.19 -0.04 1.87 2.11 3fefC1 LYS 303 HB3 -0.01 -0.02 0.00 -0.04 1.79 1.72 3fefC1 LYS 303 HG2 0.02 -0.07 0.02 -0.04 1.46 1.39 3fefC1 LYS 303 HG3 0.03 0.06 0.03 -0.04 1.46 1.54 3fefC1 LYS 303 HD2 0.04 0.03 -0.07 -0.04 1.69 1.64 3fefC1 LYS 303 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 3fefC1 LYS 303 HE2 0.02 -0.05 -0.06 -0.04 2.99 2.87 3fefC1 LYS 303 HE3 0.04 -0.02 -0.16 -0.04 2.99 2.81 3fefC1 GLN 304 H -0.09 0.58 -0.04 -0.55 8.47 8.37 3fefC1 GLN 304 HA -0.07 0.02 0.47 -0.75 4.36 4.02 3fefC1 GLN 304 HB2 -0.08 0.09 0.18 -0.04 2.15 2.30 3fefC1 GLN 304 HB3 -0.23 0.09 0.15 -0.04 2.02 1.98 3fefC1 GLN 304 HG2 -0.10 -0.04 -0.04 -0.04 2.40 2.18 3fefC1 GLN 304 HG3 -0.06 -0.02 0.07 -0.04 2.39 2.34 3fefC1 GLN 304 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 3fefC1 GLN 304 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.61 3fefC1 ASP 305 H -0.33 0.53 -0.28 -0.55 8.40 7.77 3fefC1 ASP 305 HA -0.22 0.01 0.26 -0.75 4.63 3.92 3fefC1 ASP 305 HB2 -0.74 0.06 0.12 -0.04 2.71 2.10 3fefC1 ASP 305 HB3 -0.24 0.06 0.14 -0.04 2.70 2.63 3fefC1 ARG 306 H -0.09 0.48 -0.26 -0.55 8.46 8.05 3fefC1 ARG 306 HA -0.04 0.00 0.42 -0.75 4.34 3.97 3fefC1 ARG 306 HB2 -0.01 0.04 0.13 -0.04 1.90 2.02 3fefC1 ARG 306 HB3 -0.02 0.11 0.15 -0.04 1.80 1.99 3fefC1 ARG 306 HG2 -0.02 -0.05 -0.00 -0.04 1.67 1.56 3fefC1 ARG 306 HG3 0.00 -0.04 0.02 -0.04 1.67 1.60 3fefC1 ARG 306 HD2 -0.01 0.07 -0.06 -0.04 3.22 3.18 3fefC1 ARG 306 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.06 3fefC1 ALA 307 H -0.06 0.48 -0.21 -0.55 8.40 8.07 3fefC1 ALA 307 HA -0.03 0.01 0.46 -0.75 4.34 4.02 3fefC1 ALA 307 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 3fefC1 GLU 308 H -0.07 0.49 -0.08 -0.55 8.60 8.40 3fefC1 GLU 308 HA -0.04 0.04 0.56 -0.75 4.29 4.09 3fefC1 GLU 308 HB2 -0.04 -0.02 0.03 -0.04 2.09 2.02 3fefC1 GLU 308 HB3 -0.05 -0.01 0.10 -0.04 1.99 2.00 3fefC1 GLU 308 HG2 -0.09 0.21 0.23 -0.04 2.34 2.65 3fefC1 GLU 308 HG3 -0.07 0.03 0.13 -0.04 2.34 2.39 3fefC1 LYS 309 H -0.05 0.54 -0.07 -0.55 8.42 8.28 3fefC1 LYS 309 HA -0.05 0.01 0.43 -0.75 4.32 3.96 3fefC1 LYS 309 HB2 -0.04 0.10 0.17 -0.04 1.87 2.05 3fefC1 LYS 309 HB3 -0.04 -0.03 0.05 -0.04 1.79 1.73 3fefC1 LYS 309 HG2 -0.05 0.01 0.07 -0.04 1.46 1.45 3fefC1 LYS 309 HG3 -0.05 0.07 0.10 -0.04 1.46 1.53 3fefC1 LYS 309 HD2 -0.04 -0.01 -0.09 -0.04 1.69 1.51 3fefC1 LYS 309 HD3 -0.04 -0.08 -0.05 -0.04 1.68 1.47 3fefC1 LYS 309 HE2 -0.05 -0.10 -0.08 -0.04 2.99 2.73 3fefC1 LYS 309 HE3 -0.07 0.12 -0.02 -0.04 2.99 2.98 3fefC1 ARG 310 H -0.04 0.39 -0.46 -0.55 8.46 7.81 3fefC1 ARG 310 HA -0.03 0.03 0.55 -0.75 4.34 4.13 3fefC1 ARG 310 HB2 -0.03 0.15 0.21 -0.04 1.90 2.19 3fefC1 ARG 310 HB3 -0.02 -0.06 0.01 -0.04 1.80 1.68 3fefC1 ARG 310 HG2 -0.02 -0.05 0.05 -0.04 1.67 1.60 3fefC1 ARG 310 HG3 -0.02 0.07 0.03 -0.04 1.67 1.70 3fefC1 ARG 310 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 3fefC1 ARG 310 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.12 3fefC1 GLN 311 H -0.03 0.44 -0.04 -0.55 8.47 8.28 3fefC1 GLN 311 HA -0.03 0.02 0.60 -0.75 4.36 4.21 3fefC1 GLN 311 HB2 -0.03 0.09 0.24 -0.04 2.15 2.40 3fefC1 GLN 311 HB3 -0.03 -0.04 0.03 -0.04 2.02 1.94 3fefC1 GLN 311 HG2 -0.02 -0.04 0.04 -0.04 2.40 2.34 3fefC1 GLN 311 HG3 -0.03 0.13 0.08 -0.04 2.39 2.53 3fefC1 GLN 311 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 3fefC1 GLN 311 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.62 3fefC1 GLU 312 H -0.04 0.77 0.03 -0.55 8.60 8.82 3fefC1 GLU 312 HA -0.04 0.01 0.43 -0.75 4.29 3.93 3fefC1 GLU 312 HB2 -0.04 -0.00 0.09 -0.04 2.09 2.09 3fefC1 GLU 312 HB3 -0.04 0.11 0.14 -0.04 1.99 2.15 3fefC1 GLU 312 HG2 -0.04 -0.02 -0.03 -0.04 2.34 2.21 3fefC1 GLU 312 HG3 -0.04 -0.03 0.01 -0.04 2.34 2.24 3fefC1 THR 313 H -0.04 0.62 -0.18 -0.55 8.28 8.12 3fefC1 THR 313 HA -0.05 0.02 0.35 -0.75 4.39 3.95 3fefC1 THR 313 HB -0.04 0.14 0.21 -0.04 4.32 4.59 3fefC1 THR 313 HG23 -0.05 -0.02 -0.10 -0.04 1.22 1.01 3fefC1 GLU 314 H -0.04 0.49 -0.12 -0.55 8.60 8.39 3fefC1 GLU 314 HA -0.04 -0.04 0.30 -0.75 4.29 3.76 3fefC1 GLU 314 HB2 -0.03 0.09 0.16 -0.04 2.09 2.27 3fefC1 GLU 314 HB3 -0.03 -0.05 0.07 -0.04 1.99 1.94 3fefC1 GLU 314 HG2 -0.03 0.17 0.13 -0.04 2.34 2.58 3fefC1 GLU 314 HG3 -0.02 -0.05 0.05 -0.04 2.34 2.27 3fefC1 ARG 315 H -0.04 0.50 -0.40 -0.55 8.46 7.97 3fefC1 ARG 315 HA -0.04 -0.03 0.50 -0.75 4.34 4.02 3fefC1 ARG 315 HB2 -0.03 0.05 0.13 -0.04 1.90 2.01 3fefC1 ARG 315 HB3 -0.04 0.15 0.19 -0.04 1.80 2.06 3fefC1 ARG 315 HG2 -0.04 0.00 -0.13 -0.04 1.67 1.47 3fefC1 ARG 315 HG3 -0.03 -0.06 0.03 -0.04 1.67 1.57 3fefC1 ARG 315 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.08 3fefC1 ARG 315 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 3fefC1 LEU 316 H -0.05 0.64 0.05 -0.55 8.37 8.47 3fefC1 LEU 316 HA -0.08 -0.04 0.38 -0.75 4.35 3.86 3fefC1 LEU 316 HB2 -0.06 0.08 0.17 -0.04 1.64 1.79 3fefC1 LEU 316 HB3 -0.08 0.28 0.00 -0.04 1.64 1.80 3fefC1 LEU 316 HG -0.05 0.08 0.04 -0.04 1.64 1.66 3fefC1 LEU 316 HD13 -0.06 -0.04 -0.14 -0.04 0.93 0.65 3fefC1 LEU 316 HD23 -0.05 -0.00 -0.14 -0.04 0.89 0.66 3fefC1 ILE 317 H -0.06 0.44 -0.12 -0.55 8.25 7.96 3fefC1 ILE 317 HA -0.08 0.06 0.34 -0.75 4.18 3.75 3fefC1 ILE 317 HB -0.04 0.04 0.10 -0.04 1.89 1.94 3fefC1 ILE 317 HG12 -0.04 0.03 0.02 -0.04 1.49 1.46 3fefC1 ILE 317 HG13 -0.05 0.10 -0.03 -0.04 1.21 1.19 3fefC1 ILE 317 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.71 3fefC1 ILE 317 HD13 -0.03 -0.05 0.01 -0.04 0.88 0.77 3fefC1 VAL 318 H -0.05 0.48 -0.24 -0.55 8.24 7.88 3fefC1 VAL 318 HA -0.04 -0.01 0.51 -0.75 4.13 3.84 3fefC1 VAL 318 HB -0.04 0.28 0.28 -0.04 2.12 2.60 3fefC1 VAL 318 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 3fefC1 VAL 318 HG23 -0.02 -0.05 0.06 -0.04 0.95 0.89 3fefC1 GLN 319 H -0.07 0.49 -0.12 -0.55 8.47 8.22 3fefC1 GLN 319 HA -0.06 0.10 0.71 -0.75 4.36 4.36 3fefC1 GLN 319 HB2 -0.07 0.03 0.08 -0.04 2.15 2.15 3fefC1 GLN 319 HB3 -0.05 -0.05 0.15 -0.04 2.02 2.03 3fefC1 GLN 319 HG2 -0.04 -0.05 -0.04 -0.04 2.40 2.24 3fefC1 GLN 319 HG3 -0.04 0.11 0.02 -0.04 2.39 2.43 3fefC1 GLN 319 HE21 -0.03 -0.06 -0.02 -0.04 6.97 6.82 3fefC1 GLN 319 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59 3fefC1 GLN 320 H -0.15 0.26 -0.57 -0.55 8.47 7.46 3fefC1 GLN 320 HA -0.57 0.04 0.28 -0.75 4.36 3.36 3fefC1 GLN 320 HB2 -0.10 0.06 -0.16 -0.04 2.15 1.91 3fefC1 GLN 320 HB3 -0.17 -0.03 0.24 -0.04 2.02 2.02 3fefC1 GLN 320 HG2 0.05 -0.08 0.01 -0.04 2.40 2.34 3fefC1 GLN 320 HG3 -0.04 0.03 0.05 -0.04 2.39 2.38 3fefC1 GLN 320 HE21 -0.01 -0.03 0.04 -0.04 6.97 6.93 3fefC1 GLN 320 HE22 0.00 -0.05 0.03 -0.04 7.69 7.63 3fefC1 ARG 321 H -0.21 0.41 -0.15 -0.55 8.46 7.96 3fefC1 ARG 321 HA -0.10 0.18 0.93 -0.75 4.34 4.58 3fefC1 ARG 321 HB2 -0.08 -0.10 0.04 -0.04 1.90 1.72 3fefC1 ARG 321 HB3 -0.06 0.06 0.06 -0.04 1.80 1.82 3fefC1 ARG 321 HG2 -0.04 -0.05 0.01 -0.04 1.67 1.55 3fefC1 ARG 321 HG3 -0.08 0.29 -0.21 -0.04 1.67 1.63 3fefC1 ARG 321 HD2 -0.05 -0.02 0.00 -0.04 3.22 3.11 3fefC1 ARG 321 HD3 -0.06 -0.04 -0.03 -0.04 3.22 3.05 3fefC1 GLY 322 H -0.01 0.14 0.16 -0.55 8.43 8.17 3fefC1 GLY 322 HA2 -0.02 0.14 0.80 -0.51 4.01 4.42 3fefC1 GLY 322 HA3 0.02 0.15 0.19 -0.51 4.01 3.86 3fefC1 VAL 323 H -0.04 0.13 0.07 -0.55 8.24 7.85 3fefC1 VAL 323 HA -0.04 0.05 0.47 -0.75 4.13 3.86 3fefC1 VAL 323 HB -0.04 -0.08 0.18 -0.04 2.12 2.14 3fefC1 VAL 323 HG13 -0.07 0.01 0.03 -0.04 0.97 0.90 3fefC1 VAL 323 HG23 -0.03 0.06 -0.05 -0.04 0.95 0.88 3fefC1 ALA 324 H -0.03 0.08 0.15 -0.55 8.40 8.06 3fefC1 ALA 324 HA -0.01 0.16 0.67 -0.75 4.34 4.40 3fefC1 ALA 324 HB3 -0.02 0.00 0.02 -0.04 1.41 1.38 3fefC1 GLU 325 H 0.01 0.17 0.09 -0.55 8.60 8.32 3fefC1 GLU 325 HA 0.02 0.15 0.55 -0.75 4.29 4.24 3fefC1 GLU 325 HB2 0.02 -0.03 0.20 -0.04 2.09 2.24 3fefC1 GLU 325 HB3 0.03 0.02 0.09 -0.04 1.99 2.09 3fefC1 GLU 325 HG2 0.04 -0.01 -0.03 -0.04 2.34 2.29 3fefC1 GLU 325 HG3 0.03 0.04 0.05 -0.04 2.34 2.42 3fefC1 LYS 326 H 0.00 0.53 0.02 -0.55 8.42 8.41 3fefC1 LYS 326 HA 0.00 0.09 0.75 -0.75 4.32 4.40 3fefC1 LYS 326 HB2 -0.01 -0.07 -0.49 -0.04 1.87 1.26 3fefC1 LYS 326 HB3 -0.02 0.02 -0.16 -0.04 1.79 1.60 3fefC1 LYS 326 HG2 -0.01 0.06 -0.09 -0.04 1.46 1.38 3fefC1 LYS 326 HG3 -0.01 0.01 -0.02 -0.04 1.46 1.40 3fefC1 LYS 326 HD2 -0.01 -0.02 -0.10 -0.04 1.69 1.52 3fefC1 LYS 326 HD3 -0.02 -0.00 -0.11 -0.04 1.68 1.51 3fefC1 LYS 326 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 3fefC1 LYS 326 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.86 3fefC1 ALA 327 H -0.00 0.13 0.06 -0.55 8.40 8.04 3fefC1 ALA 327 HA -0.00 0.01 0.34 -0.75 4.34 3.93 3fefC1 ALA 327 HB3 -0.01 0.00 0.06 -0.04 1.41 1.42 3fefC1 SER 328 H -0.00 0.08 0.20 -0.55 8.46 8.19 3fefC1 SER 328 HA -0.04 0.22 0.48 -0.75 4.49 4.39 3fefC1 SER 328 HB2 -0.04 -0.02 0.10 -0.04 3.95 3.95 3fefC1 SER 328 HB3 -0.01 0.24 0.17 -0.04 3.93 4.29 3fefC1 GLY 329 H -0.02 0.07 -0.10 -0.55 8.43 7.84 3fefC1 GLY 329 HA2 -0.06 0.03 0.25 -0.51 4.01 3.72 3fefC1 GLY 329 HA3 -0.04 0.21 0.76 -0.51 4.01 4.42 3fefC1 GLU 330 H 0.05 0.01 -0.22 -0.55 8.60 7.90 3fefC1 GLU 330 HA 0.27 0.14 0.49 -0.75 4.29 4.43 3fefC1 GLU 330 HB2 0.19 -0.00 -0.05 -0.04 2.09 2.19 3fefC1 GLU 330 HB3 0.39 -0.12 0.05 -0.04 1.99 2.27 3fefC1 GLU 330 HG2 0.11 0.05 -0.13 -0.04 2.34 2.34 3fefC1 GLU 330 HG3 0.33 0.04 -0.08 -0.04 2.34 2.58 3fefC1 GLU 331 H 0.30 0.15 0.09 -0.55 8.60 8.60 3fefC1 GLU 331 HA 0.03 0.24 0.75 -0.75 4.29 4.55 3fefC1 GLU 331 HB2 0.26 0.02 0.02 -0.04 2.09 2.34 3fefC1 GLU 331 HB3 0.09 0.04 0.03 -0.04 1.99 2.11 3fefC1 GLU 331 HG2 -0.31 0.01 -0.16 -0.04 2.34 1.84 3fefC1 GLU 331 HG3 0.12 0.02 -0.02 -0.04 2.34 2.42 3fefC1 GLY 332 H 0.23 0.04 -0.15 -0.55 8.43 7.99 3fefC1 GLY 332 HA2 0.15 0.12 0.21 -0.51 4.01 3.98 3fefC1 GLY 332 HA3 0.24 0.08 0.22 -0.51 4.01 4.03 3fefC1 VAL 333 H 0.08 0.11 -0.16 -0.55 8.24 7.71 3fefC1 VAL 333 HA 0.02 0.13 0.34 -0.75 4.13 3.87 3fefC1 VAL 333 HB 0.03 -0.07 -0.05 -0.04 2.12 1.99 3fefC1 VAL 333 HG13 0.04 0.07 -0.26 -0.04 0.97 0.77 3fefC1 VAL 333 HG23 -0.03 0.00 -0.14 -0.04 0.95 0.74 3fefC1 ASN 334 H 0.04 0.01 -0.50 -0.55 8.53 7.53 3fefC1 ASN 334 HA 0.02 0.11 0.40 -0.75 4.76 4.54 3fefC1 ASN 334 HB2 0.01 -0.10 0.01 -0.04 2.88 2.76 3fefC1 ASN 334 HB3 0.00 0.06 -0.12 -0.04 2.79 2.69 3fefC1 ASN 334 HD21 0.00 0.03 -0.04 -0.04 7.03 6.99 3fefC1 ASN 334 HD22 0.01 -0.06 -0.05 -0.04 7.74 7.60 3fefC1 ILE 335 H 0.02 0.45 -0.25 -0.55 8.25 7.92 3fefC1 ILE 335 HA -0.06 0.06 0.43 -0.75 4.18 3.84 3fefC1 ILE 335 HB -0.00 0.10 0.07 -0.04 1.89 2.02 3fefC1 ILE 335 HG12 -0.04 0.02 -0.12 -0.04 1.49 1.30 3fefC1 ILE 335 HG13 0.02 0.03 -0.11 -0.04 1.21 1.10 3fefC1 ILE 335 HG23 -0.12 0.00 -0.25 -0.04 0.93 0.52 3fefC1 ILE 335 HD13 0.01 -0.04 -0.19 -0.04 0.88 0.62 3fefC1 ILE 336 H 0.00 0.49 -0.10 -0.55 8.25 8.10 3fefC1 ILE 336 HA -0.02 0.04 0.34 -0.75 4.18 3.79 3fefC1 ILE 336 HB 0.03 0.08 0.10 -0.04 1.89 2.06 3fefC1 ILE 336 HG12 0.04 0.01 -0.08 -0.04 1.49 1.42 3fefC1 ILE 336 HG13 0.03 0.10 -0.02 -0.04 1.21 1.27 3fefC1 ILE 336 HG23 0.08 0.02 -0.22 -0.04 0.93 0.77 3fefC1 ILE 336 HD13 0.02 -0.03 -0.16 -0.04 0.88 0.67 3fefC1 ALA 337 H 0.02 0.52 -0.26 -0.55 8.40 8.13 3fefC1 ALA 337 HA 0.04 0.09 0.27 -0.75 4.34 3.98 3fefC1 ALA 337 HB3 0.03 0.03 -0.02 -0.04 1.41 1.41 3fefC1 ALA 338 H -0.05 0.36 -0.48 -0.55 8.40 7.68 3fefC1 ALA 338 HA -0.07 0.21 0.27 -0.75 4.34 4.00 3fefC1 ALA 338 HB3 -0.12 0.02 -0.13 -0.04 1.41 1.14 3fefC1 LEU 339 H -0.14 0.62 -0.21 -0.55 8.37 8.09 3fefC1 LEU 339 HA -0.29 0.18 0.39 -0.75 4.35 3.88 3fefC1 LEU 339 HB2 -0.15 0.09 0.12 -0.04 1.64 1.65 3fefC1 LEU 339 HB3 -0.26 -0.04 0.05 -0.04 1.64 1.34 3fefC1 LEU 339 HG -0.41 0.04 -0.06 -0.04 1.64 1.17 3fefC1 LEU 339 HD13 -0.38 -0.03 -0.15 -0.04 0.93 0.33 3fefC1 LEU 339 HD23 -1.26 0.04 -0.07 -0.04 0.89 -0.44 3fefC1 LEU 340 H -0.03 0.39 -0.44 -0.55 8.37 7.74 3fefC1 LEU 340 HA 0.02 0.10 0.68 -0.75 4.35 4.40 3fefC1 LEU 340 HB2 0.03 0.04 0.06 -0.04 1.64 1.73 3fefC1 LEU 340 HB3 0.04 -0.01 0.09 -0.04 1.64 1.72 3fefC1 LEU 340 HG 0.05 0.09 -0.08 -0.04 1.64 1.66 3fefC1 LEU 340 HD13 0.11 -0.02 -0.15 -0.04 0.93 0.83 3fefC1 LEU 340 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.89 3fefC1 GLY 341 H -0.05 0.38 -0.35 -0.55 8.43 7.87 3fefC1 GLY 341 HA2 -0.04 -0.06 0.34 -0.51 4.01 3.75 3fefC1 GLY 341 HA3 -0.01 0.14 0.71 -0.51 4.01 4.35 3fefC1 LEU 342 H -0.01 0.53 0.02 -0.55 8.37 8.37 3fefC1 LEU 342 HA 0.00 0.11 0.46 -0.75 4.35 4.18 3fefC1 LEU 342 HB2 0.02 -0.08 0.04 -0.04 1.64 1.57 3fefC1 LEU 342 HB3 0.02 -0.04 0.15 -0.04 1.64 1.72 3fefC1 LEU 342 HG 0.01 -0.04 -0.22 -0.04 1.64 1.36 3fefC1 LEU 342 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.91 3fefC1 LEU 342 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 3fefC1 GLY 343 H -0.02 0.30 -0.51 -0.55 8.43 7.65 3fefC1 GLY 343 HA2 -0.00 -0.02 0.30 -0.51 4.01 3.78 3fefC1 GLY 343 HA3 -0.01 0.09 0.44 -0.51 4.01 4.02 3fefC1 GLU 344 H 0.00 0.16 0.19 -0.55 8.60 8.41 3fefC1 GLU 344 HA -0.12 0.36 0.83 -0.75 4.29 4.61 3fefC1 GLU 344 HB2 -0.14 0.11 0.21 -0.04 2.09 2.23 3fefC1 GLU 344 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.93 3fefC1 GLU 344 HG2 0.08 -0.07 0.01 -0.04 2.34 2.32 3fefC1 GLU 344 HG3 0.24 -0.02 -0.21 -0.04 2.34 2.31 3fefC1 LEU 345 H -0.13 0.54 0.32 -0.55 8.37 8.55 3fefC1 LEU 345 HA 0.03 0.09 0.90 -0.75 4.35 4.62 3fefC1 LEU 345 HB2 -0.04 0.06 -0.50 -0.04 1.64 1.12 3fefC1 LEU 345 HB3 -0.08 0.02 -0.07 -0.04 1.64 1.48 3fefC1 LEU 345 HG 0.00 -0.04 -0.39 -0.04 1.64 1.18 3fefC1 LEU 345 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 3fefC1 LEU 345 HD23 -0.02 -0.00 -0.26 -0.04 0.89 0.57 3fefC1 VAL 346 H 0.06 0.22 0.17 -0.55 8.24 8.14 3fefC1 VAL 346 HA 0.09 0.48 1.07 -0.75 4.13 5.02 3fefC1 VAL 346 HB 0.07 -0.03 0.19 -0.04 2.12 2.31 3fefC1 VAL 346 HG13 0.06 -0.00 -0.14 -0.04 0.97 0.84 3fefC1 VAL 346 HG23 0.17 -0.01 -0.09 -0.04 0.95 0.99 3fefC1 THR 347 H 0.04 0.54 0.26 -0.55 8.28 8.57 3fefC1 THR 347 HA 0.08 0.11 0.65 -0.75 4.39 4.48 3fefC1 THR 347 HB 0.06 0.05 -0.28 -0.04 4.32 4.11 3fefC1 THR 347 HG23 0.04 0.03 -0.23 -0.04 1.22 1.02 3fefC1 ASN 348 H 0.10 0.07 0.13 -0.55 8.53 8.28 3fefC1 ASN 348 HA 0.00 0.27 0.56 -0.75 4.76 4.84 3fefC1 ASN 348 HB2 -0.05 0.03 -0.18 -0.04 2.88 2.64 3fefC1 ASN 348 HB3 -0.01 -0.01 -0.08 -0.04 2.79 2.65 3fefC1 ASN 348 HD21 -0.33 -0.11 -0.05 -0.04 7.03 6.50 3fefC1 ASN 348 HD22 -0.14 0.03 -0.19 -0.04 7.74 7.40 3fefC1 VAL 349 H -0.03 0.79 0.39 -0.55 8.24 8.84 3fefC1 VAL 349 HA -0.06 0.10 0.78 -0.75 4.13 4.20 3fefC1 VAL 349 HB -0.04 0.02 0.07 -0.04 2.12 2.13 3fefC1 VAL 349 HG13 -0.04 -0.00 -0.29 -0.04 0.97 0.59 3fefC1 VAL 349 HG23 -0.02 0.02 -0.15 -0.04 0.95 0.76 3fefC1 ASN 350 H -0.07 0.71 0.30 -0.55 8.53 8.93 3fefC1 ASN 350 HA -0.05 0.46 0.78 -0.75 4.76 5.20 3fefC1 ASN 350 HB2 -0.09 -0.07 0.18 -0.04 2.88 2.86 3fefC1 ASN 350 HB3 -0.06 0.03 0.01 -0.04 2.79 2.73 3fefC1 ASN 350 HD21 -0.12 -0.14 -0.27 -0.04 7.03 6.46 3fefC1 ASN 350 HD22 -0.11 0.19 -0.22 -0.04 7.74 7.56 3fefC1 PRO 352 HA -0.18 0.04 -0.03 -0.51 4.44 3.76 3fefC1 PRO 352 HB2 -0.28 -0.04 -0.04 -0.04 2.28 1.88 3fefC1 PRO 352 HB3 -0.32 0.03 0.03 -0.04 2.02 1.73 3fefC1 PRO 352 HG2 -1.32 0.08 0.08 -0.04 2.03 0.83 3fefC1 PRO 352 HG3 -1.18 -0.00 0.04 -0.04 2.03 0.85 3fefC1 PRO 352 HD2 -0.28 0.02 0.17 -0.04 3.68 3.55 3fefC1 PRO 352 HD3 -0.37 0.05 0.52 -0.04 3.65 3.80 3fefC1 ASN 353 H -0.09 0.43 -0.01 -0.55 8.53 8.32 3fefC1 ASN 353 HA -0.05 -0.01 0.61 -0.75 4.76 4.57 3fefC1 ASN 353 HB2 -0.04 0.14 0.11 -0.04 2.88 3.05 3fefC1 ASN 353 HB3 -0.04 0.02 0.29 -0.04 2.79 3.03 3fefC1 ASN 353 HD21 -0.02 0.21 -0.02 -0.04 7.03 7.15 3fefC1 ASN 353 HD22 -0.02 0.44 -0.29 -0.04 7.74 7.83 3fefC1 GLN 354 H -0.03 0.11 0.21 -0.55 8.47 8.21 3fefC1 GLN 354 HA -0.03 0.19 0.85 -0.75 4.36 4.61 3fefC1 GLN 354 HB2 -0.02 0.02 0.12 -0.04 2.15 2.23 3fefC1 GLN 354 HB3 -0.02 0.01 0.23 -0.04 2.02 2.20 3fefC1 GLN 354 HG2 -0.06 0.06 -0.36 -0.04 2.40 2.00 3fefC1 GLN 354 HG3 -0.03 0.06 -0.01 -0.04 2.39 2.37 3fefC1 GLN 354 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.84 3fefC1 GLN 354 HE22 -0.08 0.06 -0.10 -0.04 7.69 7.52 3fefC1 GLY 355 H -0.02 0.10 -0.06 -0.55 8.43 7.90 3fefC1 GLY 355 HA2 -0.02 0.04 0.24 -0.51 4.01 3.76 3fefC1 GLY 355 HA3 -0.01 0.26 0.86 -0.51 4.01 4.61 3fefC1 GLN 356 H -0.02 -0.02 -0.03 -0.55 8.47 7.86 3fefC1 GLN 356 HA -0.01 0.02 0.32 -0.75 4.36 3.93 3fefC1 GLN 356 HB2 -0.01 0.26 0.02 -0.04 2.15 2.38 3fefC1 GLN 356 HB3 -0.01 0.02 -0.14 -0.04 2.02 1.85 3fefC1 GLN 356 HG2 -0.02 -0.04 -0.12 -0.04 2.40 2.17 3fefC1 GLN 356 HG3 -0.02 0.07 -0.08 -0.04 2.39 2.32 3fefC1 GLN 356 HE21 -0.04 0.52 0.08 -0.04 6.97 7.49 3fefC1 GLN 356 HE22 -0.03 0.00 -0.07 -0.04 7.69 7.55 3fefC1 VAL 357 H -0.02 0.01 -0.18 -0.55 8.24 7.51 3fefC1 VAL 357 HA -0.02 0.34 0.87 -0.75 4.13 4.57 3fefC1 VAL 357 HB -0.02 -0.06 0.03 -0.04 2.12 2.03 3fefC1 VAL 357 HG13 -0.03 0.06 -0.14 -0.04 0.97 0.82 3fefC1 VAL 357 HG23 -0.02 -0.01 -0.10 -0.04 0.95 0.79 3fefC1 LEU 358 H -0.03 0.60 0.03 -0.55 8.37 8.43 3fefC1 LEU 358 HA -0.02 0.03 0.43 -0.75 4.35 4.04 3fefC1 LEU 358 HB2 -0.03 -0.02 -0.17 -0.04 1.64 1.37 3fefC1 LEU 358 HB3 -0.02 -0.00 -0.06 -0.04 1.64 1.51 3fefC1 LEU 358 HG -0.02 0.02 -0.09 -0.04 1.64 1.50 3fefC1 LEU 358 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 3fefC1 LEU 358 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 3fefC1 ASN 359 H -0.02 0.12 0.14 -0.55 8.53 8.22 3fefC1 ASN 359 HA -0.02 -0.01 0.30 -0.75 4.76 4.28 3fefC1 ASN 359 HB2 -0.03 0.25 -0.16 -0.04 2.88 2.90 3fefC1 ASN 359 HB3 -0.03 -0.01 0.16 -0.04 2.79 2.87 3fefC1 ASN 359 HD21 -0.03 -0.01 -0.09 -0.04 7.03 6.85 3fefC1 ASN 359 HD22 -0.04 0.06 -0.15 -0.04 7.74 7.57 3fefC1 LEU 360 H -0.02 0.22 -0.26 -0.55 8.37 7.76 3fefC1 LEU 360 HA -0.01 0.16 0.79 -0.75 4.35 4.53 3fefC1 LEU 360 HB2 -0.02 0.03 -0.21 -0.04 1.64 1.41 3fefC1 LEU 360 HB3 -0.01 0.05 -0.12 -0.04 1.64 1.52 3fefC1 LEU 360 HG 0.01 -0.01 -0.06 -0.04 1.64 1.53 3fefC1 LEU 360 HD13 -0.02 0.03 -0.06 -0.04 0.93 0.84 3fefC1 LEU 360 HD23 -0.00 -0.02 -0.13 -0.04 0.89 0.70 3fefC1 PRO 361 HA -0.01 0.00 0.27 -0.51 4.44 4.19 3fefC1 PRO 361 HB2 -0.01 0.00 -0.03 -0.04 2.28 2.19 3fefC1 PRO 361 HB3 -0.01 0.04 0.09 -0.04 2.02 2.11 3fefC1 PRO 361 HG2 -0.00 0.03 0.04 -0.04 2.03 2.05 3fefC1 PRO 361 HG3 -0.01 0.05 0.06 -0.04 2.03 2.08 3fefC1 PRO 361 HD2 -0.00 0.07 0.15 -0.04 3.68 3.86 3fefC1 PRO 361 HD3 -0.01 0.16 0.18 -0.04 3.65 3.94 3fefC1 ILE 362 H -0.02 0.06 0.18 -0.55 8.25 7.93 3fefC1 ILE 362 HA -0.03 0.18 0.88 -0.75 4.18 4.45 3fefC1 ILE 362 HB -0.03 0.09 0.18 -0.04 1.89 2.09 3fefC1 ILE 362 HG12 -0.02 -0.06 0.01 -0.04 1.49 1.38 3fefC1 ILE 362 HG13 -0.03 0.07 -0.38 -0.04 1.21 0.82 3fefC1 ILE 362 HG23 -0.02 -0.01 0.05 -0.04 0.93 0.91 3fefC1 ILE 362 HD13 -0.03 0.01 0.04 -0.04 0.88 0.86 3fefC1 GLN 363 H -0.06 0.72 0.29 -0.55 8.47 8.87 3fefC1 GLN 363 HA -0.11 0.03 0.33 -0.75 4.36 3.86 3fefC1 GLN 363 HB2 -0.03 0.26 0.34 -0.04 2.15 2.67 3fefC1 GLN 363 HB3 -0.05 -0.02 0.07 -0.04 2.02 1.98 3fefC1 GLN 363 HG2 -0.04 -0.12 -0.43 -0.04 2.40 1.77 3fefC1 GLN 363 HG3 -0.03 -0.01 -0.10 -0.04 2.39 2.21 3fefC1 GLN 363 HE21 -0.02 0.07 -0.01 -0.04 6.97 6.97 3fefC1 GLN 363 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 3fefC1 ALA 364 H -0.04 0.23 -0.80 -0.55 8.40 7.24 3fefC1 ALA 364 HA -0.03 0.05 0.43 -0.75 4.34 4.04 3fefC1 ALA 364 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.33 3fefC1 ILE 365 H -0.03 0.13 0.14 -0.55 8.25 7.93 3fefC1 ILE 365 HA -0.08 0.11 0.57 -0.75 4.18 4.03 3fefC1 ILE 365 HB -0.03 -0.07 0.21 -0.04 1.89 1.96 3fefC1 ILE 365 HG12 -0.03 -0.01 0.12 -0.04 1.49 1.52 3fefC1 ILE 365 HG13 -0.02 -0.05 -0.02 -0.04 1.21 1.08 3fefC1 ILE 365 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.69 3fefC1 ILE 365 HD13 -0.08 0.03 -0.23 -0.04 0.88 0.56 3fefC1 VAL 366 H -0.05 0.23 0.23 -0.55 8.24 8.10 3fefC1 VAL 366 HA -0.02 0.16 0.98 -0.75 4.13 4.50 3fefC1 VAL 366 HB -0.02 0.08 0.07 -0.04 2.12 2.21 3fefC1 VAL 366 HG13 -0.01 0.01 -0.25 -0.04 0.97 0.68 3fefC1 VAL 366 HG23 -0.03 -0.02 -0.11 -0.04 0.95 0.74 3fefC1 GLU 367 H -0.02 0.77 0.21 -0.55 8.60 9.01 3fefC1 GLU 367 HA -0.04 0.46 0.98 -0.75 4.29 4.93 3fefC1 GLU 367 HB2 -0.07 -0.13 -0.29 -0.04 2.09 1.56 3fefC1 GLU 367 HB3 -0.05 -0.06 -0.29 -0.04 1.99 1.55 3fefC1 GLU 367 HG2 -0.06 -0.03 -0.40 -0.04 2.34 1.81 3fefC1 GLU 367 HG3 -0.07 0.18 -0.30 -0.04 2.34 2.11 3fefC1 THR 368 H -0.03 0.57 0.33 -0.55 8.28 8.60 3fefC1 THR 368 HA -0.02 0.31 0.63 -0.75 4.39 4.56 3fefC1 THR 368 HB -0.01 0.06 0.27 -0.04 4.32 4.61 3fefC1 THR 368 HG23 -0.01 -0.03 -0.19 -0.04 1.22 0.94 3fefC1 ASN 369 H 0.00 0.19 0.20 -0.55 8.53 8.37 3fefC1 ASN 369 HA 0.02 0.12 0.55 -0.75 4.76 4.70 3fefC1 ASN 369 HB2 0.02 0.01 0.11 -0.04 2.88 2.98 3fefC1 ASN 369 HB3 0.03 0.05 -0.07 -0.04 2.79 2.75 3fefC1 ASN 369 HD21 0.02 0.32 0.21 -0.04 7.03 7.53 3fefC1 ASN 369 HD22 0.01 -0.02 0.12 -0.04 7.74 7.81 3fefC1 ALA 370 H 0.03 0.57 0.33 -0.55 8.40 8.78 3fefC1 ALA 370 HA 0.05 0.11 0.64 -0.75 4.34 4.39 3fefC1 ALA 370 HB3 -0.00 0.00 -0.25 -0.04 1.41 1.12 3fefC1 PHE 371 H 0.16 0.86 0.27 -0.55 8.34 9.07 3fefC1 PHE 371 HA -0.03 0.12 0.83 -0.75 4.62 4.78 3fefC1 PHE 371 HB2 -0.02 -0.05 0.05 -0.04 3.15 3.10 3fefC1 PHE 371 HB3 -0.02 0.04 0.17 -0.04 3.06 3.21 3fefC1 PHE 371 HD2 -0.02 -0.00 -0.07 -0.04 7.28 7.15 3fefC1 PHE 371 HE2 -0.01 -0.03 -0.10 -0.04 7.38 7.20 3fefC1 PHE 371 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.18 3fefC1 ILE 372 H -0.26 0.84 0.44 -0.55 8.25 8.72 3fefC1 ILE 372 HA -0.38 0.36 1.17 -0.75 4.18 4.58 3fefC1 ILE 372 HB -0.20 -0.09 0.10 -0.04 1.89 1.65 3fefC1 ILE 372 HG12 -0.21 0.02 -0.19 -0.04 1.49 1.07 3fefC1 ILE 372 HG13 -0.11 0.02 -0.38 -0.04 1.21 0.69 3fefC1 ILE 372 HG23 -0.33 0.02 -0.15 -0.04 0.93 0.44 3fefC1 ILE 372 HD13 -0.12 -0.03 -0.15 -0.04 0.88 0.54 3fefC1 THR 373 H -0.41 0.73 0.27 -0.55 8.28 8.32 3fefC1 THR 373 HA -0.28 0.20 0.66 -0.75 4.39 4.22 3fefC1 THR 373 HB -0.80 -0.05 -0.25 -0.04 4.32 3.18 3fefC1 THR 373 HG23 -0.23 0.03 -0.15 -0.04 1.22 0.83 3fefC1 ARG 374 H -0.10 0.02 0.14 -0.55 8.46 7.97 3fefC1 ARG 374 HA -0.07 0.16 0.19 -0.75 4.34 3.85 3fefC1 ARG 374 HB2 -0.02 -0.05 0.14 -0.04 1.90 1.92 3fefC1 ARG 374 HB3 -0.01 -0.07 0.12 -0.04 1.80 1.80 3fefC1 ARG 374 HG2 0.02 0.10 -0.11 -0.04 1.67 1.65 3fefC1 ARG 374 HG3 0.00 0.12 -0.30 -0.04 1.67 1.45 3fefC1 ARG 374 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 3fefC1 ARG 374 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.10 3fefC1 ASN 375 H -0.08 0.73 0.48 -0.55 8.53 9.12 3fefC1 ASN 375 HA 0.19 -0.02 0.42 -0.75 4.76 4.59 3fefC1 ASN 375 HB2 0.16 -0.01 0.01 -0.04 2.88 3.00 3fefC1 ASN 375 HB3 0.13 0.05 -0.04 -0.04 2.79 2.90 3fefC1 ASN 375 HD21 0.12 -0.01 0.08 -0.04 7.03 7.18 3fefC1 ASN 375 HD22 0.13 -0.04 0.08 -0.04 7.74 7.87 3fefC1 ARG 376 H -0.34 0.41 -0.10 -0.55 8.46 7.88 3fefC1 ARG 376 HA 0.14 0.10 0.79 -0.75 4.34 4.62 3fefC1 ARG 376 HB2 -0.09 0.11 -0.39 -0.04 1.90 1.48 3fefC1 ARG 376 HB3 -0.12 -0.11 -0.17 -0.04 1.80 1.37 3fefC1 ARG 376 HG2 0.06 -0.09 -0.08 -0.04 1.67 1.52 3fefC1 ARG 376 HG3 0.11 0.14 0.05 -0.04 1.67 1.93 3fefC1 ARG 376 HD2 0.06 -0.06 -0.05 -0.04 3.22 3.13 3fefC1 ARG 376 HD3 0.04 0.30 -0.15 -0.04 3.22 3.35 3fefC1 VAL 377 H -0.02 0.27 0.10 -0.55 8.24 8.04 3fefC1 VAL 377 HA -0.24 0.22 0.75 -0.75 4.13 4.11 3fefC1 VAL 377 HB -0.09 0.03 0.08 -0.04 2.12 2.10 3fefC1 VAL 377 HG13 -0.06 -0.02 -0.25 -0.04 0.97 0.59 3fefC1 VAL 377 HG23 -0.76 -0.01 -0.17 -0.04 0.95 -0.03 3fefC1 GLN 378 H -0.01 0.65 0.14 -0.55 8.47 8.71 3fefC1 GLN 378 HA 0.06 0.23 0.94 -0.75 4.36 4.83 3fefC1 GLN 378 HB2 0.18 -0.07 0.15 -0.04 2.15 2.37 3fefC1 GLN 378 HB3 0.10 0.04 0.03 -0.04 2.02 2.14 3fefC1 GLN 378 HG2 0.08 0.08 -0.18 -0.04 2.40 2.35 3fefC1 GLN 378 HG3 0.05 -0.06 -0.36 -0.04 2.39 1.97 3fefC1 GLN 378 HE21 0.10 -0.04 -0.04 -0.04 6.97 6.95 3fefC1 GLN 378 HE22 0.08 0.03 -0.04 -0.04 7.69 7.73 3fefC1 PRO 379 HA 0.02 0.11 0.54 -0.51 4.44 4.60 3fefC1 PRO 379 HB2 0.00 -0.08 -0.03 -0.04 2.28 2.13 3fefC1 PRO 379 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 3fefC1 PRO 379 HG2 -0.00 0.07 0.06 -0.04 2.03 2.12 3fefC1 PRO 379 HG3 0.01 0.06 -0.03 -0.04 2.03 2.02 3fefC1 PRO 379 HD2 0.03 0.08 0.22 -0.04 3.68 3.97 3fefC1 PRO 379 HD3 0.04 0.32 0.15 -0.04 3.65 4.12 3fefC1 ILE 380 H 0.02 0.62 0.29 -0.55 8.25 8.63 3fefC1 ILE 380 HA 0.01 0.09 0.76 -0.75 4.18 4.29 3fefC1 ILE 380 HB 0.02 0.03 -0.00 -0.04 1.89 1.89 3fefC1 ILE 380 HG12 0.01 0.01 -0.07 -0.04 1.49 1.39 3fefC1 ILE 380 HG13 0.06 0.03 -0.25 -0.04 1.21 1.00 3fefC1 ILE 380 HG23 -0.00 0.02 -0.15 -0.04 0.93 0.76 3fefC1 ILE 380 HD13 0.05 -0.03 -0.27 -0.04 0.88 0.60 3fefC1 LEU 381 H -0.00 0.12 0.11 -0.55 8.37 8.05 3fefC1 LEU 381 HA -0.01 0.02 0.54 -0.75 4.35 4.15 3fefC1 LEU 381 HB2 -0.01 -0.02 0.14 -0.04 1.64 1.71 3fefC1 LEU 381 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 3fefC1 LEU 381 HG -0.01 0.01 0.06 -0.04 1.64 1.66 3fefC1 LEU 381 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.88 3fefC1 LEU 381 HD23 -0.01 0.04 -0.23 -0.04 0.89 0.65 3fefC1 SER 382 H -0.01 0.52 0.41 -0.55 8.46 8.83 3fefC1 SER 382 HA -0.01 0.15 0.92 -0.75 4.49 4.80 3fefC1 SER 382 HB2 -0.01 0.12 0.13 -0.04 3.95 4.15 3fefC1 SER 382 HB3 -0.00 -0.10 0.06 -0.04 3.93 3.84 3fefC1 GLY 383 H -0.01 0.03 0.05 -0.55 8.43 7.95 3fefC1 GLY 383 HA2 -0.02 -0.02 0.29 -0.51 4.01 3.76 3fefC1 GLY 383 HA3 -0.02 0.10 0.49 -0.51 4.01 4.08 3fefC1 ALA 384 H -0.03 0.16 0.18 -0.55 8.40 8.17 3fefC1 ALA 384 HA -0.04 0.11 0.70 -0.75 4.34 4.35 3fefC1 ALA 384 HB3 -0.04 0.01 0.00 -0.04 1.41 1.34 3fefC1 LEU 385 H -0.09 0.13 0.09 -0.55 8.37 7.96 3fefC1 LEU 385 HA -0.15 0.14 0.60 -0.75 4.35 4.18 3fefC1 LEU 385 HB2 -0.18 -0.03 -0.01 -0.04 1.64 1.37 3fefC1 LEU 385 HB3 -0.39 0.03 -0.04 -0.04 1.64 1.19 3fefC1 LEU 385 HG -0.10 -0.04 -0.12 -0.04 1.64 1.34 3fefC1 LEU 385 HD13 -0.12 0.00 -0.12 -0.04 0.93 0.65 3fefC1 LEU 385 HD23 -0.21 0.01 -0.18 -0.04 0.89 0.46 3fefC1 PRO 386 HA -0.10 0.10 0.53 -0.51 4.44 4.46 3fefC1 PRO 386 HB2 -0.20 -0.16 -0.03 -0.04 2.28 1.85 3fefC1 PRO 386 HB3 -0.08 0.27 0.16 -0.04 2.02 2.32 3fefC1 PRO 386 HG2 -0.51 -0.02 -0.02 -0.04 2.03 1.44 3fefC1 PRO 386 HG3 -0.13 0.15 -0.06 -0.04 2.03 1.95 3fefC1 PRO 386 HD2 -0.52 0.05 0.12 -0.04 3.68 3.28 3fefC1 PRO 386 HD3 -0.17 0.19 0.07 -0.04 3.65 3.71 3fefC1 LYS 387 H -0.06 0.17 0.17 -0.55 8.42 8.14 3fefC1 LYS 387 HA -0.08 0.10 0.22 -0.75 4.32 3.80 3fefC1 LYS 387 HB2 -0.04 0.03 0.14 -0.04 1.87 1.96 3fefC1 LYS 387 HB3 -0.02 -0.01 0.17 -0.04 1.79 1.89 3fefC1 LYS 387 HG2 -0.02 -0.00 -0.00 -0.04 1.46 1.40 3fefC1 LYS 387 HG3 -0.02 0.04 -0.22 -0.04 1.46 1.22 3fefC1 LYS 387 HD2 -0.03 0.01 -0.00 -0.04 1.69 1.63 3fefC1 LYS 387 HD3 -0.04 -0.01 0.08 -0.04 1.68 1.67 3fefC1 LYS 387 HE2 -0.04 0.00 0.04 -0.04 2.99 2.95 3fefC1 LYS 387 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 3fefC1 GLY 388 H 0.01 0.11 -0.09 -0.55 8.43 7.92 3fefC1 GLY 388 HA2 0.02 0.08 0.32 -0.51 4.01 3.92 3fefC1 GLY 388 HA3 0.18 0.04 0.28 -0.51 4.01 3.99 3fefC1 VAL 389 H -0.38 0.11 -0.46 -0.55 8.24 6.96 3fefC1 VAL 389 HA -0.45 0.10 0.49 -0.75 4.13 3.51 3fefC1 VAL 389 HB -0.82 0.09 0.02 -0.04 2.12 1.37 3fefC1 VAL 389 HG13 -1.40 -0.02 -0.16 -0.04 0.97 -0.65 3fefC1 VAL 389 HG23 -1.97 -0.02 -0.07 -0.04 0.95 -1.15 3fefC1 GLU 390 H -0.23 0.51 -0.18 -0.55 8.60 8.16 3fefC1 GLU 390 HA -0.09 -0.04 0.30 -0.75 4.29 3.71 3fefC1 GLU 390 HB2 -0.12 -0.07 -0.02 -0.04 2.09 1.84 3fefC1 GLU 390 HB3 -0.10 0.16 0.08 -0.04 1.99 2.09 3fefC1 GLU 390 HG2 -0.05 -0.03 0.11 -0.04 2.34 2.33 3fefC1 GLU 390 HG3 -0.05 0.01 0.03 -0.04 2.34 2.29 3fefC1 LEU 392 HA -0.03 -0.08 0.41 -0.75 4.35 3.90 3fefC1 LEU 392 HB2 0.14 0.08 0.20 -0.04 1.64 2.02 3fefC1 LEU 392 HB3 0.10 -0.03 0.03 -0.04 1.64 1.70 3fefC1 LEU 392 HG 0.04 0.03 0.19 -0.04 1.64 1.85 3fefC1 LEU 392 HD13 0.15 -0.01 0.04 -0.04 0.93 1.07 3fefC1 LEU 392 HD23 0.01 0.02 0.17 -0.04 0.89 1.04 3fefC1 ALA 393 H 0.12 0.69 -0.72 -0.55 8.40 7.93 3fefC1 ALA 393 HA 0.28 -0.04 0.33 -0.75 4.34 4.16 3fefC1 ALA 393 HB3 0.16 0.01 0.07 -0.04 1.41 1.60 3fefC1 ALA 394 H 0.02 0.77 0.27 -0.55 8.40 8.93 3fefC1 ALA 394 HA 0.02 -0.02 0.53 -0.75 4.34 4.11 3fefC1 ALA 394 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 3fefC1 ARG 395 H -0.03 0.22 -0.29 -0.55 8.46 7.81 3fefC1 ARG 395 HA -0.07 -0.00 0.49 -0.75 4.34 4.01 3fefC1 ARG 395 HB2 -0.09 -0.04 0.11 -0.04 1.90 1.83 3fefC1 ARG 395 HB3 -0.19 0.23 0.22 -0.04 1.80 2.03 3fefC1 ARG 395 HG2 -0.28 0.03 -0.10 -0.04 1.67 1.28 3fefC1 ARG 395 HG3 -0.13 -0.07 0.08 -0.04 1.67 1.51 3fefC1 ARG 395 HD2 -0.10 -0.07 0.05 -0.04 3.22 3.06 3fefC1 ARG 395 HD3 -0.16 0.02 0.09 -0.04 3.22 3.13 3fefC1 HIS 396 H -0.08 0.66 0.08 -0.55 8.41 8.53 3fefC1 HIS 396 HA -0.02 0.01 0.61 -0.75 4.63 4.48 3fefC1 HIS 396 HB2 0.08 0.09 0.18 -0.04 3.26 3.57 3fefC1 HIS 396 HB3 0.09 -0.10 0.01 -0.04 3.20 3.16 3fefC1 HIS 396 HD2 -0.08 0.02 -0.17 -0.04 6.97 6.69 3fefC1 HIS 396 HE1 -0.21 -0.08 0.13 -0.04 7.75 7.55 3fefC1 ILE 397 H 0.10 0.86 -0.02 -0.55 8.25 8.65 3fefC1 ILE 397 HA 0.06 -0.05 0.41 -0.75 4.18 3.86 3fefC1 ILE 397 HB 0.03 0.12 0.22 -0.04 1.89 2.22 3fefC1 ILE 397 HG12 0.04 -0.06 0.01 -0.04 1.49 1.44 3fefC1 ILE 397 HG13 0.09 0.09 0.06 -0.04 1.21 1.41 3fefC1 ILE 397 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.77 3fefC1 ILE 397 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.74 3fefC1 SER 398 H 0.01 0.71 -0.10 -0.55 8.46 8.53 3fefC1 SER 398 HA -0.00 -0.05 0.46 -0.75 4.49 4.15 3fefC1 SER 398 HB2 -0.03 0.21 0.25 -0.04 3.95 4.35 3fefC1 SER 398 HB3 -0.03 -0.02 -0.07 -0.04 3.93 3.77 3fefC1 ASN 399 H -0.00 0.52 -0.13 -0.55 8.53 8.36 3fefC1 ASN 399 HA -0.00 -0.02 0.52 -0.75 4.76 4.50 3fefC1 ASN 399 HB2 0.03 0.09 0.15 -0.04 2.88 3.11 3fefC1 ASN 399 HB3 0.01 -0.09 0.01 -0.04 2.79 2.68 3fefC1 ASN 399 HD21 -0.14 0.22 -0.27 -0.04 7.03 6.79 3fefC1 ASN 399 HD22 -0.05 -0.15 -0.02 -0.04 7.74 7.48 3fefC1 GLN 400 H 0.04 0.68 -0.14 -0.55 8.47 8.51 3fefC1 GLN 400 HA 0.03 -0.02 0.43 -0.75 4.36 4.05 3fefC1 GLN 400 HB2 0.04 0.15 0.20 -0.04 2.15 2.50 3fefC1 GLN 400 HB3 0.02 -0.10 -0.05 -0.04 2.02 1.85 3fefC1 GLN 400 HG2 0.03 -0.07 -0.02 -0.04 2.40 2.30 3fefC1 GLN 400 HG3 0.07 0.14 0.02 -0.04 2.39 2.58 3fefC1 GLN 400 HE21 0.12 -0.03 -0.08 -0.04 6.97 6.94 3fefC1 GLN 400 HE22 0.06 0.02 -0.08 -0.04 7.69 7.65 3fefC1 GLU 401 H 0.02 0.73 -0.01 -0.55 8.60 8.79 3fefC1 GLU 401 HA 0.01 0.01 0.40 -0.75 4.29 3.97 3fefC1 GLU 401 HB2 0.01 0.11 0.11 -0.04 2.09 2.28 3fefC1 GLU 401 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.90 3fefC1 GLU 401 HG2 0.01 0.12 0.04 -0.04 2.34 2.47 3fefC1 GLU 401 HG3 0.00 -0.02 -0.04 -0.04 2.34 2.24 3fefC1 ALA 402 H 0.01 0.50 -0.24 -0.55 8.40 8.14 3fefC1 ALA 402 HA 0.02 -0.02 0.40 -0.75 4.34 3.99 3fefC1 ALA 402 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 3fefC1 VAL 403 H 0.04 0.61 -0.16 -0.55 8.24 8.18 3fefC1 VAL 403 HA 0.07 -0.02 0.51 -0.75 4.13 3.93 3fefC1 VAL 403 HB 0.04 0.11 0.16 -0.04 2.12 2.39 3fefC1 VAL 403 HG13 0.07 -0.02 -0.15 -0.04 0.97 0.83 3fefC1 VAL 403 HG23 0.08 0.08 0.05 -0.04 0.95 1.12 3fefC1 ALA 404 H 0.03 0.60 -0.09 -0.55 8.40 8.39 3fefC1 ALA 404 HA 0.04 -0.01 0.34 -0.75 4.34 3.95 3fefC1 ALA 404 HB3 0.02 0.03 0.07 -0.04 1.41 1.50 3fefC1 ASP 405 H 0.03 0.61 -0.15 -0.55 8.40 8.34 3fefC1 ASP 405 HA 0.03 0.04 0.44 -0.75 4.63 4.38 3fefC1 ASP 405 HB2 0.03 0.07 0.12 -0.04 2.71 2.89 3fefC1 ASP 405 HB3 0.02 -0.07 -0.05 -0.04 2.70 2.57 3fefC1 ALA 406 H 0.04 0.72 -0.12 -0.55 8.40 8.50 3fefC1 ALA 406 HA 0.05 -0.08 0.41 -0.75 4.34 3.96 3fefC1 ALA 406 HB3 0.07 0.01 0.09 -0.04 1.41 1.54 3fefC1 GLY 407 H 0.06 0.77 -0.11 -0.55 8.43 8.60 3fefC1 GLY 407 HA2 0.06 -0.02 0.44 -0.51 4.01 3.98 3fefC1 GLY 407 HA3 0.06 0.07 0.32 -0.51 4.01 3.95 3fefC1 LEU 408 H 0.04 0.54 -0.12 -0.55 8.37 8.28 3fefC1 LEU 408 HA 0.04 0.00 0.42 -0.75 4.35 4.06 3fefC1 LEU 408 HB2 0.03 0.07 0.13 -0.04 1.64 1.83 3fefC1 LEU 408 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 3fefC1 LEU 408 HG 0.05 0.14 0.08 -0.04 1.64 1.87 3fefC1 LEU 408 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 3fefC1 LEU 408 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 3fefC1 THR 409 H 0.03 0.47 -0.22 -0.55 8.28 8.02 3fefC1 THR 409 HA 0.02 0.19 0.89 -0.75 4.39 4.75 3fefC1 THR 409 HB 0.02 -0.07 0.11 -0.04 4.32 4.34 3fefC1 THR 409 HG23 0.02 0.00 -0.07 -0.04 1.22 1.14 3fefC1 LYS 410 H 0.04 0.33 -0.30 -0.55 8.42 7.93 3fefC1 LYS 410 HA 0.04 0.03 0.34 -0.75 4.32 3.98 3fefC1 LYS 410 HB2 0.02 0.12 -0.11 -0.04 1.87 1.86 3fefC1 LYS 410 HB3 0.02 -0.11 0.23 -0.04 1.79 1.89 3fefC1 LYS 410 HG2 0.02 -0.03 0.05 -0.04 1.46 1.46 3fefC1 LYS 410 HG3 0.03 0.14 -0.07 -0.04 1.46 1.52 3fefC1 LYS 410 HD2 0.02 0.02 -0.06 -0.04 1.69 1.62 3fefC1 LYS 410 HD3 0.02 -0.07 0.01 -0.04 1.68 1.60 3fefC1 LYS 410 HE2 0.02 0.05 -0.00 -0.04 2.99 3.01 3fefC1 LYS 410 HE3 0.01 -0.06 0.01 -0.04 2.99 2.91 3fefC1 ASP 411 H 0.05 0.50 -0.02 -0.55 8.40 8.39 3fefC1 ASP 411 HA 0.04 0.16 0.91 -0.75 4.63 4.99 3fefC1 ASP 411 HB2 0.03 0.19 -0.12 -0.04 2.71 2.77 3fefC1 ASP 411 HB3 0.04 0.01 0.14 -0.04 2.70 2.85 3fefC1 THR 412 H 0.06 0.31 0.01 -0.55 8.28 8.11 3fefC1 THR 412 HA 0.19 0.10 0.37 -0.75 4.39 4.29 3fefC1 THR 412 HB 0.24 0.06 0.01 -0.04 4.32 4.59 3fefC1 THR 412 HG23 0.06 0.04 -0.00 -0.04 1.22 1.27 3fefC1 GLY 413 H 0.06 0.12 -0.15 -0.55 8.43 7.92 3fefC1 GLY 413 HA2 0.07 0.07 0.38 -0.51 4.01 4.02 3fefC1 GLY 413 HA3 0.05 0.06 0.24 -0.51 4.01 3.85 3fefC1 LEU 414 H 0.05 0.18 -0.30 -0.55 8.37 7.75 3fefC1 LEU 414 HA 0.02 0.05 0.43 -0.75 4.35 4.09 3fefC1 LEU 414 HB2 0.03 -0.04 0.07 -0.04 1.64 1.66 3fefC1 LEU 414 HB3 0.04 0.13 0.13 -0.04 1.64 1.91 3fefC1 LEU 414 HG 0.03 0.02 -0.10 -0.04 1.64 1.54 3fefC1 LEU 414 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 3fefC1 LEU 414 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 3fefC1 ALA 415 H 0.09 0.38 -0.09 -0.55 8.40 8.23 3fefC1 ALA 415 HA 0.10 0.03 0.35 -0.75 4.34 4.06 3fefC1 ALA 415 HB3 0.30 0.03 0.07 -0.04 1.41 1.77 3fefC1 PHE 416 H -0.04 0.62 -0.18 -0.55 8.34 8.19 3fefC1 PHE 416 HA -0.96 0.03 0.46 -0.75 4.62 3.39 3fefC1 PHE 416 HB2 -0.75 0.03 0.05 -0.04 3.15 2.44 3fefC1 PHE 416 HB3 -0.27 0.09 0.07 -0.04 3.06 2.92 3fefC1 PHE 416 HD2 -0.69 0.02 -0.03 -0.04 7.28 6.53 3fefC1 PHE 416 HE2 -0.08 0.02 -0.20 -0.04 7.38 7.09 3fefC1 PHE 416 HZ -0.01 0.03 -0.08 -0.04 7.32 7.22 3fefC1 GLN 417 H -0.06 0.41 -0.18 -0.55 8.47 8.10 3fefC1 GLN 417 HA -0.24 0.00 0.46 -0.75 4.36 3.83 3fefC1 GLN 417 HB2 -0.04 0.18 0.17 -0.04 2.15 2.41 3fefC1 GLN 417 HB3 -0.07 -0.03 0.00 -0.04 2.02 1.88 3fefC1 GLN 417 HG2 -0.01 0.26 0.10 -0.04 2.40 2.71 3fefC1 GLN 417 HG3 -0.02 -0.05 0.01 -0.04 2.39 2.28 3fefC1 GLN 417 HE21 -0.07 -0.02 -0.00 -0.04 6.97 6.83 3fefC1 GLN 417 HE22 -0.07 0.02 0.01 -0.04 7.69 7.61 3fefC1 ALA 418 H -0.04 0.45 -0.19 -0.55 8.40 8.08 3fefC1 ALA 418 HA -0.04 0.04 0.45 -0.75 4.34 4.03 3fefC1 ALA 418 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 3fefC1 PHE 419 H 0.05 0.50 -0.13 -0.55 8.34 8.21 3fefC1 PHE 419 HA -0.03 -0.05 0.32 -0.75 4.62 4.11 3fefC1 PHE 419 HB2 -0.06 0.08 0.12 -0.04 3.15 3.24 3fefC1 PHE 419 HB3 -0.32 0.14 0.17 -0.04 3.06 3.01 3fefC1 PHE 419 HD2 0.14 0.01 -0.11 -0.04 7.28 7.28 3fefC1 PHE 419 HE2 0.18 0.00 -0.01 -0.04 7.38 7.52 3fefC1 PHE 419 HZ 0.15 -0.01 -0.10 -0.04 7.32 7.33 3fefC1 LEU 420 H -0.25 0.59 -0.20 -0.55 8.37 7.97 3fefC1 LEU 420 HA -0.16 0.02 0.43 -0.75 4.35 3.88 3fefC1 LEU 420 HB2 -0.34 0.15 0.17 -0.04 1.64 1.58 3fefC1 LEU 420 HB3 -0.23 -0.06 0.00 -0.04 1.64 1.31 3fefC1 LEU 420 HG -1.46 0.11 0.02 -0.04 1.64 0.27 3fefC1 LEU 420 HD13 -0.41 -0.04 -0.03 -0.04 0.93 0.40 3fefC1 LEU 420 HD23 -0.19 -0.02 0.03 -0.04 0.89 0.66 3fefC1 ASN 421 H -0.13 0.33 -0.47 -0.55 8.53 7.72 3fefC1 ASN 421 HA -0.11 0.06 0.53 -0.75 4.76 4.48 3fefC1 ASN 421 HB2 -0.10 0.07 0.09 -0.04 2.88 2.91 3fefC1 ASN 421 HB3 -0.09 0.02 0.09 -0.04 2.79 2.77 3fefC1 ASN 421 HD21 -0.08 -0.07 0.05 -0.04 7.03 6.89 3fefC1 ASN 421 HD22 -0.07 -0.00 0.01 -0.04 7.74 7.63 3fefC1 ASP 422 H -0.16 0.35 -0.47 -0.55 8.40 7.58 3fefC1 ASP 422 HA -0.14 0.13 0.57 -0.75 4.63 4.44 3fefC1 ASP 422 HB2 -0.14 0.08 0.05 -0.04 2.71 2.66 3fefC1 ASP 422 HB3 -0.25 0.12 0.12 -0.04 2.70 2.64 3fefC1 PRO 423 HA -0.07 0.11 0.22 -0.51 4.44 4.19 3fefC1 PRO 423 HB2 0.00 0.01 -0.13 -0.04 2.28 2.13 3fefC1 PRO 423 HB3 -0.03 0.00 0.04 -0.04 2.02 1.99 3fefC1 PRO 423 HG2 -0.14 0.19 0.14 -0.04 2.03 2.17 3fefC1 PRO 423 HG3 -0.21 0.06 0.14 -0.04 2.03 1.98 3fefC1 PRO 423 HD2 -0.02 -0.03 0.23 -0.04 3.68 3.82 3fefC1 PRO 423 HD3 -0.25 0.26 0.32 -0.04 3.65 3.94 3fefC1 LEU 424 H -0.08 -0.00 -0.37 -0.55 8.37 7.37 3fefC1 LEU 424 HA -0.03 0.15 0.52 -0.75 4.35 4.24 3fefC1 LEU 424 HB2 -0.10 -0.14 0.08 -0.04 1.64 1.45 3fefC1 LEU 424 HB3 -0.05 -0.00 0.12 -0.04 1.64 1.67 3fefC1 LEU 424 HG -0.05 0.13 0.04 -0.04 1.64 1.71 3fefC1 LEU 424 HD13 -0.02 -0.03 0.11 -0.04 0.93 0.94 3fefC1 LEU 424 HD23 0.02 0.03 -0.07 -0.04 0.89 0.82 3fefC1 VAL 425 H -0.13 0.67 -0.36 -0.55 8.24 7.87 3fefC1 VAL 425 HA -0.10 0.07 0.69 -0.75 4.13 4.04 3fefC1 VAL 425 HB -0.23 0.23 0.24 -0.04 2.12 2.32 3fefC1 VAL 425 HG13 -0.09 -0.04 -0.03 -0.04 0.97 0.77 3fefC1 VAL 425 HG23 -0.58 -0.05 -0.06 -0.04 0.95 0.22 3fefC1 GLN 426 H -0.02 0.34 -0.13 -0.55 8.47 8.11 3fefC1 GLN 426 HA -0.02 0.21 0.75 -0.75 4.36 4.54 3fefC1 GLN 426 HB2 0.00 0.01 0.15 -0.04 2.15 2.27 3fefC1 GLN 426 HB3 -0.00 -0.07 0.15 -0.04 2.02 2.06 3fefC1 GLN 426 HG2 -0.03 0.09 -0.26 -0.04 2.40 2.16 3fefC1 GLN 426 HG3 -0.01 0.04 -0.02 -0.04 2.39 2.36 3fefC1 GLN 426 HE21 -0.01 -0.08 -0.00 -0.04 6.97 6.83 3fefC1 GLN 426 HE22 -0.03 0.10 -0.03 -0.04 7.69 7.69 3fefC1 ILE 427 H 0.01 0.33 -0.25 -0.55 8.25 7.78 3fefC1 ILE 427 HA 0.03 0.20 0.88 -0.75 4.18 4.54 3fefC1 ILE 427 HB 0.06 -0.14 0.12 -0.04 1.89 1.88 3fefC1 ILE 427 HG12 0.05 -0.02 -0.18 -0.04 1.49 1.30 3fefC1 ILE 427 HG13 0.09 0.05 -0.24 -0.04 1.21 1.07 3fefC1 ILE 427 HG23 0.04 0.01 -0.14 -0.04 0.93 0.80 3fefC1 ILE 427 HD13 0.13 -0.02 -0.22 -0.04 0.88 0.73 3fefC1 ASP 428 H 0.04 0.12 0.14 -0.55 8.40 8.16 3fefC1 ASP 428 HA 0.03 0.13 0.54 -0.75 4.63 4.58 3fefC1 ASP 428 HB2 0.05 -0.05 0.14 -0.04 2.71 2.81 3fefC1 ASP 428 HB3 0.04 -0.09 0.09 -0.04 2.70 2.70 3fefC1 ARG 429 H 0.05 0.17 0.20 -0.55 8.46 8.33 3fefC1 ARG 429 HA 0.11 0.20 0.31 -0.75 4.34 4.21 3fefC1 ARG 429 HB2 0.04 0.09 0.16 -0.04 1.90 2.16 3fefC1 ARG 429 HB3 0.07 -0.06 0.13 -0.04 1.80 1.90 3fefC1 ARG 429 HG2 0.20 -0.04 -0.13 -0.04 1.67 1.66 3fefC1 ARG 429 HG3 0.12 0.07 0.05 -0.04 1.67 1.87 3fefC1 ARG 429 HD2 0.08 0.04 -0.01 -0.04 3.22 3.29 3fefC1 ARG 429 HD3 0.03 0.04 0.02 -0.04 3.22 3.27 3fefC1 SER 430 H 0.07 0.09 -0.10 -0.55 8.46 7.97 3fefC1 SER 430 HA 0.07 0.10 0.41 -0.75 4.49 4.32 3fefC1 SER 430 HB2 0.03 0.06 0.02 -0.04 3.95 4.02 3fefC1 SER 430 HB3 0.04 0.03 0.08 -0.04 3.93 4.04 3fefC1 ASP 431 H 0.07 0.05 -0.26 -0.55 8.40 7.71 3fefC1 ASP 431 HA 0.06 0.07 0.58 -0.75 4.63 4.59 3fefC1 ASP 431 HB2 0.08 0.12 0.07 -0.04 2.71 2.94 3fefC1 ASP 431 HB3 0.07 0.06 0.01 -0.04 2.70 2.80 3fefC1 ALA 432 H 0.15 0.48 -0.26 -0.55 8.40 8.23 3fefC1 ALA 432 HA 0.31 0.04 0.37 -0.75 4.34 4.31 3fefC1 ALA 432 HB3 0.33 0.04 0.01 -0.04 1.41 1.75 3fefC1 GLU 433 H 0.19 0.45 -0.11 -0.55 8.60 8.57 3fefC1 GLU 433 HA -0.40 0.05 0.38 -0.75 4.29 3.56 3fefC1 GLU 433 HB2 -0.02 0.04 0.09 -0.04 2.09 2.16 3fefC1 GLU 433 HB3 -0.04 0.03 0.14 -0.04 1.99 2.07 3fefC1 GLU 433 HG2 -0.20 0.00 -0.15 -0.04 2.34 1.95 3fefC1 GLU 433 HG3 -0.68 -0.01 0.02 -0.04 2.34 1.63 3fefC1 GLN 434 H 0.03 0.46 -0.12 -0.55 8.47 8.29 3fefC1 GLN 434 HA -0.02 -0.01 0.37 -0.75 4.36 3.95 3fefC1 GLN 434 HB2 0.01 0.02 0.14 -0.04 2.15 2.28 3fefC1 GLN 434 HB3 0.04 0.10 0.11 -0.04 2.02 2.23 3fefC1 GLN 434 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.33 3fefC1 GLN 434 HG3 0.01 0.02 -0.14 -0.04 2.39 2.25 3fefC1 GLN 434 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.88 3fefC1 GLN 434 HE22 -0.02 0.01 0.02 -0.04 7.69 7.66 3fefC1 LEU 435 H 0.09 0.48 -0.31 -0.55 8.37 8.08 3fefC1 LEU 435 HA 0.05 -0.01 0.32 -0.75 4.35 3.95 3fefC1 LEU 435 HB2 0.14 0.01 0.06 -0.04 1.64 1.81 3fefC1 LEU 435 HB3 0.26 0.06 0.13 -0.04 1.64 2.04 3fefC1 LEU 435 HG 0.28 0.04 -0.25 -0.04 1.64 1.68 3fefC1 LEU 435 HD13 0.09 -0.02 -0.12 -0.04 0.93 0.83 3fefC1 LEU 435 HD23 0.23 -0.02 -0.05 -0.04 0.89 1.01 3fefC1 PHE 436 H 0.05 0.66 -0.12 -0.55 8.34 8.39 3fefC1 PHE 436 HA -0.49 -0.01 0.32 -0.75 4.62 3.70 3fefC1 PHE 436 HB2 -0.82 0.00 0.10 -0.04 3.15 2.39 3fefC1 PHE 436 HB3 -0.42 0.04 0.17 -0.04 3.06 2.82 3fefC1 PHE 436 HD2 -0.76 -0.00 -0.08 -0.04 7.28 6.40 3fefC1 PHE 436 HE2 -0.03 -0.05 -0.12 -0.04 7.38 7.13 3fefC1 PHE 436 HZ 0.02 -0.08 -0.09 -0.04 7.32 7.13 3fefC1 ASN 437 H -0.06 0.56 -0.09 -0.55 8.53 8.39 3fefC1 ASN 437 HA -0.26 -0.03 0.40 -0.75 4.76 4.12 3fefC1 ASN 437 HB2 -0.07 0.06 0.08 -0.04 2.88 2.91 3fefC1 ASN 437 HB3 -0.08 -0.07 -0.02 -0.04 2.79 2.57 3fefC1 ASN 437 HD21 -0.13 -0.10 -0.06 -0.04 7.03 6.69 3fefC1 ASN 437 HD22 -0.08 -0.03 -0.12 -0.04 7.74 7.47 3fefC1 ASP 438 H -0.07 0.53 -0.26 -0.55 8.40 8.05 3fefC1 ASP 438 HA -0.06 -0.05 0.29 -0.75 4.63 4.06 3fefC1 ASP 438 HB2 -0.02 0.20 0.16 -0.04 2.71 3.01 3fefC1 ASP 438 HB3 -0.02 -0.11 0.10 -0.04 2.70 2.63 3fefC1 LEU 440 HA -0.20 -0.11 0.11 -0.75 4.35 3.40 3fefC1 LEU 440 HB2 -0.45 0.12 0.08 -0.04 1.64 1.35 3fefC1 LEU 440 HB3 -0.23 -0.10 0.02 -0.04 1.64 1.29 3fefC1 LEU 440 HG -1.15 0.06 -0.01 -0.04 1.64 0.51 3fefC1 LEU 440 HD13 -0.29 -0.04 -0.05 -0.04 0.93 0.51 3fefC1 LEU 440 HD23 -0.17 -0.02 -0.00 -0.04 0.89 0.66