============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. TYR 3 0.840 42.672 -3.646 -60.736 -99.200 -91.000 PHE 4 1.000 50.100 -4.036 -56.527 -99.200 -91.000 TRP 35 1.040 28.151 0.067 -42.096 -99.200 -91.000 TRP6 35 1.020 27.729 1.832 -43.622 -99.200 -91.000 TYR 38 0.840 36.205 9.336 -41.843 -99.200 -91.000 PHE 43 1.000 37.893 -1.663 -38.755 -99.200 -91.000 HIS 52 0.900 30.120 5.207 -33.538 -99.200 -91.000 TRP 69 1.040 37.682 3.200 -46.563 -99.200 -91.000 TRP6 69 1.020 37.902 3.562 -44.226 -99.200 -91.000 PHE 76 1.000 42.560 7.642 -36.536 -99.200 -91.000 HIS 80 0.900 44.127 5.454 -33.916 -99.200 -91.000 PHE 89 1.000 37.755 6.294 -27.340 -99.200 -91.000 PHE 96 1.000 29.176 0.281 -10.710 -99.200 -91.000 TYR 97 0.840 28.193 2.088 -17.383 -99.200 -91.000 TYR 98 0.840 23.272 -4.275 -19.766 -99.200 -91.000 TRP 112 1.040 28.795 0.388 -24.812 -99.200 -91.000 TRP6 112 1.020 30.034 0.446 -22.800 -99.200 -91.000 TYR 117 0.840 33.299 5.114 -29.031 -99.200 -91.000 PHE 122 1.000 32.362 4.012 -19.238 -99.200 -91.000 TYR 124 0.840 39.078 12.701 -19.577 -99.200 -91.000 TYR 131 0.840 28.370 5.723 -13.857 -99.200 -91.000 TYR 135 0.840 22.206 10.569 -1.348 -99.200 -91.000 PHE 139 1.000 12.116 16.343 -7.763 -99.200 -91.000 TRP 141 1.040 8.466 12.921 -15.800 -99.200 -91.000 TRP6 141 1.020 6.610 14.305 -15.229 -99.200 -91.000 PHE 150 1.000 4.488 7.059 -16.809 -99.200 -91.000 PHE 155 1.000 11.434 7.402 -7.885 -99.200 -91.000 TYR 166 0.840 7.725 5.835 -4.596 -99.200 -91.000 PHE 167 1.000 11.889 11.167 0.087 -99.200 -91.000 HIS 183 0.900 15.289 -10.522 -1.539 -99.200 -91.000 PHE 188 1.000 16.849 1.373 -18.939 -99.200 -91.000 HIS 195 0.900 9.745 8.184 -22.091 -99.200 -91.000 HIS 197 0.900 14.788 8.357 -22.758 -99.200 -91.000 TYR 203 0.840 9.331 -2.631 -4.607 -99.200 -91.000 PHE 213 1.000 5.482 -1.061 -14.165 -99.200 -91.000 TYR 215 0.840 8.713 9.057 -18.538 -99.200 -91.000 HIS 216 0.900 15.521 12.783 -16.285 -99.200 -91.000 TRP 225 1.040 17.807 8.173 -11.431 -99.200 -91.000 TRP6 225 1.020 17.792 8.049 -9.055 -99.200 -91.000 PHE 226 1.000 20.345 -0.992 -16.119 -99.200 -91.000 PHE 234 1.000 30.537 -5.553 -7.927 -99.200 -91.000 HIS 235 0.900 29.455 -0.891 -4.421 -99.200 -91.000 TYR 236 0.840 22.349 -8.050 -1.292 -99.200 -91.000 PHE 241 1.000 25.493 -14.626 -2.497 -99.200 -91.000 TYR 257 0.840 11.403 -9.517 -15.338 -99.200 -91.000 TYR 262 0.840 -2.242 -10.185 -21.187 -99.200 -91.000 PHE 268 1.000 -7.477 -24.016 -17.951 -99.200 -91.000 TRP 272 1.040 2.611 -9.560 -18.131 -99.200 -91.000 TRP6 272 1.020 2.648 -9.174 -20.451 -99.200 -91.000 PHE 273 1.000 0.753 -17.052 -15.762 -99.200 -91.000 TYR 282 0.840 -0.659 -15.994 -10.725 -99.200 -91.000 PHE 283 1.000 3.392 -9.558 -12.133 -99.200 -91.000 PHE 290 1.000 -1.845 -6.392 -6.427 -99.200 -91.000 PHE 296 1.000 12.100 -23.062 -7.286 -99.200 -91.000 TYR 304 0.840 10.341 -28.276 -9.641 -99.200 -91.000 HIS 308 0.900 5.227 -29.338 -26.137 -99.200 -91.000 PHE 310 1.000 -4.876 -27.520 -22.275 -99.200 -91.000 HIS 317 0.900 -13.679 -20.929 -24.414 -99.200 -91.000 HIS 318 0.900 -8.557 -25.662 -22.639 -99.200 -91.000 TRP 319 1.040 -6.471 -18.101 -25.350 -99.200 -91.000 TRP6 319 1.020 -5.107 -16.567 -24.190 -99.200 -91.000 HIS 321 0.900 -2.188 -23.594 -29.694 -99.200 -91.000 PHE 332 1.000 1.889 -25.176 -9.878 -99.200 -91.000 PHE 334 1.000 1.354 -22.591 -16.190 -99.200 -91.000 TRP 345 1.040 4.408 -18.433 -22.212 -99.200 -91.000 TRP6 345 1.020 5.362 -17.411 -20.315 -99.200 -91.000 PHE 349 1.000 6.630 -22.611 -18.350 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fehA1 ASN -3 HA 0.08 -0.05 0.27 -0.75 4.76 4.31 3fehA1 ASN -3 HB2 0.03 0.10 0.09 -0.04 2.88 3.06 3fehA1 ASN -3 HB3 0.09 0.01 0.15 -0.04 2.79 3.01 3fehA1 ASN -3 HD21 0.09 0.04 0.02 -0.04 7.03 7.14 3fehA1 ASN -3 HD22 0.03 0.09 0.04 -0.04 7.74 7.85 3fehA1 LEU -2 H 0.09 0.20 0.14 -0.55 8.37 8.25 3fehA1 LEU -2 HA 0.07 0.12 0.37 -0.75 4.35 4.15 3fehA1 LEU -2 HB2 0.07 -0.00 0.09 -0.04 1.64 1.76 3fehA1 LEU -2 HB3 0.04 0.03 0.07 -0.04 1.64 1.73 3fehA1 LEU -2 HG 0.05 0.02 0.07 -0.04 1.64 1.74 3fehA1 LEU -2 HD13 0.03 0.01 0.03 -0.04 0.93 0.96 3fehA1 LEU -2 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 3fehA1 TYR -1 H 0.20 0.08 -0.18 -0.55 8.29 7.85 3fehA1 TYR -1 HA 0.03 0.13 0.54 -0.75 4.56 4.51 3fehA1 TYR -1 HB2 0.03 0.04 0.08 -0.04 3.06 3.17 3fehA1 TYR -1 HB3 0.06 -0.02 0.05 -0.04 2.98 3.03 3fehA1 TYR -1 HD2 0.05 -0.00 -0.15 -0.04 7.15 7.01 3fehA1 TYR -1 HE2 0.02 0.03 -0.04 -0.04 6.85 6.82 3fehA1 PHE 0 H 0.33 0.09 -0.23 -0.55 8.34 7.98 3fehA1 PHE 0 HA 0.02 0.05 0.41 -0.75 4.62 4.34 3fehA1 PHE 0 HB2 0.10 -0.04 0.10 -0.04 3.15 3.27 3fehA1 PHE 0 HB3 0.05 0.25 0.17 -0.04 3.06 3.48 3fehA1 PHE 0 HD2 0.03 0.03 -0.06 -0.04 7.28 7.24 3fehA1 PHE 0 HE2 0.01 0.01 -0.03 -0.04 7.38 7.32 3fehA1 PHE 0 HZ -0.00 0.02 -0.02 -0.04 7.32 7.28 3fehA1 GLN 1 H 0.12 0.46 -0.14 -0.55 8.47 8.36 3fehA1 GLN 1 HA -0.10 0.03 0.33 -0.75 4.36 3.87 3fehA1 GLN 1 HB2 0.06 0.06 0.07 -0.04 2.15 2.31 3fehA1 GLN 1 HB3 0.00 0.08 0.16 -0.04 2.02 2.23 3fehA1 GLN 1 HG2 -0.04 -0.03 -0.16 -0.04 2.40 2.13 3fehA1 GLN 1 HG3 0.00 -0.00 0.02 -0.04 2.39 2.38 3fehA1 GLN 1 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 3fehA1 GLN 1 HE22 -0.02 -0.00 -0.08 -0.04 7.69 7.56 3fehA1 GLY 2 H -0.14 0.50 -0.22 -0.55 8.43 8.02 3fehA1 GLY 2 HA2 -0.11 0.01 0.39 -0.51 4.01 3.79 3fehA1 GLY 2 HA3 -0.16 0.06 0.36 -0.51 4.01 3.76 3fehA1 LYS 3 H -0.39 0.54 -0.15 -0.55 8.42 7.87 3fehA1 LYS 3 HA -0.26 0.02 0.37 -0.75 4.32 3.69 3fehA1 LYS 3 HB2 -0.61 0.02 0.11 -0.04 1.87 1.35 3fehA1 LYS 3 HB3 -0.34 0.07 0.18 -0.04 1.79 1.66 3fehA1 LYS 3 HG2 -0.15 -0.04 -0.06 -0.04 1.46 1.17 3fehA1 LYS 3 HG3 -0.08 -0.01 0.01 -0.04 1.46 1.34 3fehA1 GLU 4 H -0.42 0.63 -0.16 -0.55 8.60 8.11 3fehA1 GLU 4 HA -0.27 0.02 0.41 -0.75 4.29 3.69 3fehA1 GLU 4 HB2 -0.38 0.13 0.12 -0.04 2.09 1.92 3fehA1 GLU 4 HB3 -0.25 -0.04 0.00 -0.04 1.99 1.66 3fehA1 GLU 4 HG2 -1.29 0.09 0.07 -0.04 2.34 1.16 3fehA1 GLU 4 HG3 -1.07 -0.04 -0.02 -0.04 2.34 1.17 3fehA1 ARG 5 H -0.17 0.42 -0.22 -0.55 8.46 7.94 3fehA1 ARG 5 HA -0.10 0.02 0.47 -0.75 4.34 3.98 3fehA1 ARG 5 HB2 -0.06 0.01 0.12 -0.04 1.90 1.92 3fehA1 ARG 5 HB3 -0.07 0.11 0.15 -0.04 1.80 1.94 3fehA1 ARG 5 HG2 -0.02 0.02 -0.17 -0.04 1.67 1.45 3fehA1 ARG 5 HG3 -0.03 -0.06 0.01 -0.04 1.67 1.55 3fehA1 ARG 5 HD2 0.04 0.14 -0.03 -0.04 3.22 3.33 3fehA1 ARG 5 HD3 0.08 -0.11 -0.48 -0.04 3.22 2.66 3fehA1 ARG 6 H -0.14 0.53 -0.09 -0.55 8.46 8.21 3fehA1 ARG 6 HA -0.13 0.05 0.47 -0.75 4.34 3.98 3fehA1 ARG 6 HB2 -0.13 0.09 0.21 -0.04 1.90 2.03 3fehA1 ARG 6 HB3 -0.10 -0.03 0.04 -0.04 1.80 1.67 3fehA1 ARG 6 HG2 -0.05 0.01 0.07 -0.04 1.67 1.66 3fehA1 ARG 6 HG3 -0.09 0.12 0.10 -0.04 1.67 1.76 3fehA1 ARG 6 HD2 -0.05 0.03 0.03 -0.04 3.22 3.18 3fehA1 ARG 6 HD3 -0.04 -0.03 -0.00 -0.04 3.22 3.10 3fehA1 ARG 7 H -0.14 0.58 -0.09 -0.55 8.46 8.25 3fehA1 ARG 7 HA -0.11 0.05 0.46 -0.75 4.34 3.98 3fehA1 ARG 7 HB2 -0.08 -0.04 0.09 -0.04 1.90 1.83 3fehA1 ARG 7 HB3 -0.10 0.05 0.10 -0.04 1.80 1.80 3fehA1 ARG 7 HG2 -0.13 -0.03 0.03 -0.04 1.67 1.50 3fehA1 ARG 7 HG3 -0.11 0.14 -0.13 -0.04 1.67 1.53 3fehA1 ARG 7 HD2 -0.07 -0.01 -0.12 -0.04 3.22 2.98 3fehA1 ARG 7 HD3 -0.06 -0.03 -0.02 -0.04 3.22 3.07 3fehA1 ALA 8 H -0.13 0.42 -0.36 -0.55 8.40 7.78 3fehA1 ALA 8 HA -0.10 0.03 0.39 -0.75 4.34 3.91 3fehA1 ALA 8 HB3 -0.10 0.04 0.10 -0.04 1.41 1.40 3fehA1 VAL 9 H -0.21 0.43 -0.13 -0.55 8.24 7.78 3fehA1 VAL 9 HA -0.23 0.06 0.40 -0.75 4.13 3.60 3fehA1 VAL 9 HB -0.54 -0.02 0.09 -0.04 2.12 1.61 3fehA1 VAL 9 HG13 -0.59 0.05 0.04 -0.04 0.97 0.43 3fehA1 VAL 9 HG23 -1.09 -0.02 -0.02 -0.04 0.95 -0.23 3fehA1 LEU 10 H -0.20 0.45 -0.16 -0.55 8.37 7.92 3fehA1 LEU 10 HA -0.19 0.01 0.41 -0.75 4.35 3.83 3fehA1 GLU 11 H -0.14 0.46 -0.40 -0.55 8.60 7.98 3fehA1 GLU 11 HA -0.11 0.00 0.31 -0.75 4.29 3.75 3fehA1 GLU 11 HB2 -0.09 0.16 0.15 -0.04 2.09 2.27 3fehA1 GLU 11 HB3 -0.07 -0.06 0.02 -0.04 1.99 1.84 3fehA1 GLU 11 HG2 -0.07 -0.07 0.01 -0.04 2.34 2.17 3fehA1 GLU 11 HG3 -0.08 0.22 0.09 -0.04 2.34 2.52 3fehA1 LEU 12 H -0.16 0.26 -0.57 -0.55 8.37 7.35 3fehA1 LEU 12 HA -0.10 0.06 0.47 -0.75 4.35 4.02 3fehA1 LEU 12 HB2 -0.09 0.15 0.08 -0.04 1.64 1.74 3fehA1 LEU 12 HB3 0.06 -0.04 -0.04 -0.04 1.64 1.58 3fehA1 LEU 12 HG -0.07 0.24 0.06 -0.04 1.64 1.83 3fehA1 LEU 12 HD13 0.05 -0.03 -0.16 -0.04 0.93 0.75 3fehA1 LEU 12 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.79 3fehA1 LEU 13 H -0.40 0.32 -0.13 -0.55 8.37 7.62 3fehA1 LEU 13 HA -0.64 0.03 0.48 -0.75 4.35 3.46 3fehA1 LEU 13 HB2 -0.25 0.21 0.14 -0.04 1.64 1.69 3fehA1 LEU 13 HB3 -0.22 -0.03 -0.04 -0.04 1.64 1.32 3fehA1 LEU 13 HG -0.42 -0.04 0.02 -0.04 1.64 1.17 3fehA1 LEU 13 HD13 -0.12 -0.04 0.02 -0.04 0.93 0.75 3fehA1 LEU 13 HD23 -0.41 -0.02 -0.01 -0.04 0.89 0.41 3fehA1 GLN 14 H -0.18 0.20 -0.82 -0.55 8.47 7.13 3fehA1 GLN 14 HA -0.10 0.08 0.50 -0.75 4.36 4.09 3fehA1 GLN 14 HB2 -0.09 0.08 0.08 -0.04 2.15 2.18 3fehA1 GLN 14 HB3 -0.07 -0.09 0.13 -0.04 2.02 1.95 3fehA1 GLN 14 HG2 -0.08 -0.04 -0.07 -0.04 2.40 2.18 3fehA1 GLN 14 HG3 -0.11 0.09 -0.14 -0.04 2.39 2.19 3fehA1 GLN 14 HE21 -0.06 -0.06 -0.08 -0.04 6.97 6.73 3fehA1 GLN 14 HE22 -0.07 -0.00 -0.08 -0.04 7.69 7.49 3fehA1 ARG 15 H -0.14 0.41 -0.57 -0.55 8.46 7.60 3fehA1 ARG 15 HA -0.05 0.17 0.87 -0.75 4.34 4.57 3fehA1 ARG 15 HB2 -0.06 0.14 0.18 -0.04 1.90 2.12 3fehA1 ARG 15 HB3 -0.02 -0.16 0.12 -0.04 1.80 1.69 3fehA1 ARG 15 HG2 -0.03 -0.04 0.06 -0.04 1.67 1.61 3fehA1 ARG 15 HG3 -0.06 0.21 0.02 -0.04 1.67 1.79 3fehA1 ARG 15 HD2 -0.02 0.02 0.08 -0.04 3.22 3.26 3fehA1 ARG 15 HD3 -0.01 -0.06 0.06 -0.04 3.22 3.17 3fehA1 PRO 16 HA -0.02 0.12 0.33 -0.51 4.44 4.36 3fehA1 PRO 16 HB2 -0.01 0.01 0.05 -0.04 2.28 2.29 3fehA1 PRO 16 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 3fehA1 PRO 16 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 3fehA1 PRO 16 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 3fehA1 PRO 16 HD2 -0.02 0.06 0.24 -0.04 3.68 3.92 3fehA1 PRO 16 HD3 -0.03 0.28 0.26 -0.04 3.65 4.11 3fehA1 GLY 17 H -0.00 0.13 -0.24 -0.55 8.43 7.77 3fehA1 GLY 17 HA2 0.02 0.10 0.30 -0.51 4.01 3.92 3fehA1 GLY 17 HA3 0.03 -0.02 0.31 -0.51 4.01 3.82 3fehA1 ASN 18 H -0.01 0.44 -0.57 -0.55 8.53 7.84 3fehA1 ASN 18 HA 0.09 0.08 0.83 -0.75 4.76 5.01 3fehA1 ASN 18 HB2 -0.16 0.29 0.14 -0.04 2.88 3.11 3fehA1 ASN 18 HB3 -0.25 -0.07 0.19 -0.04 2.79 2.62 3fehA1 ASN 18 HD21 0.21 0.01 0.03 -0.04 7.03 7.24 3fehA1 ASN 18 HD22 -0.12 0.47 0.03 -0.04 7.74 8.09 3fehA1 ALA 19 H 0.01 0.37 -0.25 -0.55 8.40 7.99 3fehA1 ALA 19 HA -0.03 0.15 0.34 -0.75 4.34 4.04 3fehA1 ALA 19 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 3fehA1 ARG 20 H 0.05 0.19 -0.35 -0.55 8.46 7.80 3fehA1 ARG 20 HA 0.05 0.13 0.71 -0.75 4.34 4.47 3fehA1 ARG 20 HB2 0.05 -0.00 -0.09 -0.04 1.90 1.82 3fehA1 ARG 20 HB3 0.05 0.03 -0.17 -0.04 1.80 1.67 3fehA1 ARG 20 HG2 0.02 0.02 -0.16 -0.04 1.67 1.51 3fehA1 ARG 20 HG3 0.02 -0.11 -0.42 -0.04 1.67 1.12 3fehA1 ARG 20 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.12 3fehA1 ARG 20 HD3 0.02 -0.03 -0.06 -0.04 3.22 3.10 3fehA1 CYS 21 H 0.08 0.79 0.01 -0.55 8.50 8.84 3fehA1 CYS 21 HA 0.14 0.16 0.55 -0.75 4.58 4.68 3fehA1 CYS 21 HB2 0.11 0.08 0.17 -0.04 2.97 3.29 3fehA1 CYS 21 HB3 0.10 -0.16 0.19 -0.04 2.97 3.05 3fehA1 ALA 22 H 0.16 0.43 0.40 -0.55 8.40 8.84 3fehA1 ALA 22 HA 0.16 0.17 0.22 -0.75 4.34 4.14 3fehA1 ALA 22 HB3 0.19 -0.02 0.07 -0.04 1.41 1.60 3fehA1 ASP 23 H 0.19 -0.26 -0.46 -0.55 8.40 7.32 3fehA1 ASP 23 HA 0.36 0.35 0.71 -0.75 4.63 5.30 3fehA1 ASP 23 HB2 0.25 -0.21 0.02 -0.04 2.71 2.72 3fehA1 ASP 23 HB3 0.35 0.08 -0.08 -0.04 2.70 3.01 3fehA1 CYS 24 H 0.16 -0.23 0.00 -0.55 8.50 7.88 3fehA1 CYS 24 HA 0.07 0.51 0.80 -0.75 4.58 5.20 3fehA1 CYS 24 HB2 0.05 0.04 -0.20 -0.04 2.97 2.81 3fehA1 CYS 24 HB3 0.11 -0.04 -0.13 -0.04 2.97 2.87 3fehA1 GLY 25 H 0.11 0.05 -0.04 -0.55 8.43 8.00 3fehA1 GLY 25 HA2 0.06 0.20 0.19 -0.51 4.01 3.95 3fehA1 GLY 25 HA3 0.03 0.19 0.32 -0.51 4.01 4.03 3fehA1 ALA 26 H 0.06 -0.14 -0.27 -0.55 8.40 7.50 3fehA1 ALA 26 HA 0.03 0.17 0.48 -0.75 4.34 4.28 3fehA1 ALA 26 HB3 0.05 -0.03 0.08 -0.04 1.41 1.47 3fehA1 PRO 27 HA 0.03 0.21 0.75 -0.51 4.44 4.93 3fehA1 PRO 27 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 3fehA1 PRO 27 HB3 0.01 0.07 0.18 -0.04 2.02 2.24 3fehA1 PRO 27 HG2 0.02 -0.03 0.11 -0.04 2.03 2.09 3fehA1 PRO 27 HG3 0.01 0.04 0.11 -0.04 2.03 2.16 3fehA1 PRO 27 HD2 0.02 -0.02 0.28 -0.04 3.68 3.92 3fehA1 PRO 27 HD3 0.02 0.24 0.26 -0.04 3.65 4.13 3fehA1 ASP 28 H 0.02 0.68 0.33 -0.55 8.40 8.88 3fehA1 ASP 28 HA -0.00 0.15 0.34 -0.75 4.63 4.37 3fehA1 ASP 28 HB2 0.02 0.04 -0.09 -0.04 2.71 2.64 3fehA1 ASP 28 HB3 0.00 -0.02 0.11 -0.04 2.70 2.75 3fehA1 PRO 29 HA 0.15 -0.11 0.35 -0.51 4.44 4.32 3fehA1 PRO 29 HB2 0.22 0.01 -0.33 -0.04 2.28 2.14 3fehA1 PRO 29 HB3 0.15 -0.24 -0.33 -0.04 2.02 1.56 3fehA1 PRO 29 HG2 0.08 0.13 -0.13 -0.04 2.03 2.07 3fehA1 PRO 29 HG3 0.13 0.15 -0.59 -0.04 2.03 1.67 3fehA1 PRO 29 HD2 0.02 0.24 -0.06 -0.04 3.68 3.83 3fehA1 PRO 29 HD3 0.06 0.04 -0.30 -0.04 3.65 3.41 3fehA1 ASP 30 H 0.28 -0.01 0.27 -0.55 8.40 8.40 3fehA1 ASP 30 HA -0.01 0.29 0.84 -0.75 4.63 4.99 3fehA1 ASP 30 HB2 0.14 -0.10 0.10 -0.04 2.71 2.81 3fehA1 ASP 30 HB3 -0.25 -0.11 0.13 -0.04 2.70 2.43 3fehA1 TRP 31 H 0.40 0.29 0.27 -0.55 7.97 8.38 3fehA1 TRP 31 HA 0.16 0.16 1.06 -0.75 4.62 5.25 3fehA1 TRP 31 HB2 0.04 0.09 -0.11 -0.04 3.23 3.21 3fehA1 TRP 31 HB3 0.04 0.00 -0.01 -0.04 3.23 3.22 3fehA1 TRP 31 HD1 0.05 -0.14 -0.09 -0.04 7.22 7.01 3fehA1 TRP 31 HE1 0.04 0.01 -0.03 -0.04 10.20 10.18 3fehA1 TRP 31 HE3 0.04 0.04 -0.40 -0.04 7.59 7.22 3fehA1 TRP 31 HZ2 0.03 0.03 -0.03 -0.04 7.44 7.42 3fehA1 TRP 31 HZ3 0.01 0.02 -0.13 -0.04 7.13 6.99 3fehA1 TRP 31 HH2 0.02 0.05 -0.04 -0.04 7.19 7.17 3fehA1 ALA 32 H 0.41 0.45 0.30 -0.55 8.40 9.02 3fehA1 ALA 32 HA 0.06 0.28 0.95 -0.75 4.34 4.88 3fehA1 ALA 32 HB3 0.30 0.03 -0.15 -0.04 1.41 1.54 3fehA1 SER 33 H -0.11 0.50 0.21 -0.55 8.46 8.52 3fehA1 SER 33 HA -0.11 0.29 0.83 -0.75 4.49 4.75 3fehA1 SER 33 HB2 -0.25 0.06 0.04 -0.04 3.95 3.76 3fehA1 SER 33 HB3 -0.18 -0.06 0.21 -0.04 3.93 3.86 3fehA1 TYR 34 H -0.15 0.60 0.23 -0.55 8.29 8.42 3fehA1 TYR 34 HA 0.09 0.13 0.49 -0.75 4.56 4.51 3fehA1 TYR 34 HB2 -0.02 0.00 0.11 -0.04 3.06 3.11 3fehA1 TYR 34 HB3 -0.13 -0.01 -0.02 -0.04 2.98 2.78 3fehA1 TYR 34 HD2 -0.25 -0.02 -0.15 -0.04 7.15 6.69 3fehA1 TYR 34 HE2 -0.18 0.05 -0.21 -0.04 6.85 6.46 3fehA1 THR 35 H -0.39 -0.01 -0.13 -0.55 8.28 7.20 3fehA1 THR 35 HA -0.47 0.26 0.98 -0.75 4.39 4.41 3fehA1 THR 35 HB -0.22 0.16 0.06 -0.04 4.32 4.28 3fehA1 THR 35 HG23 -0.46 -0.00 -0.06 -0.04 1.22 0.65 3fehA1 LEU 36 H -0.14 -0.13 -0.07 -0.55 8.37 7.49 3fehA1 LEU 36 HA 0.07 0.28 0.73 -0.75 4.35 4.67 3fehA1 LEU 36 HB2 -0.27 -0.16 0.04 -0.04 1.64 1.21 3fehA1 LEU 36 HB3 -0.38 0.06 0.04 -0.04 1.64 1.32 3fehA1 LEU 36 HG -0.23 -0.03 -0.08 -0.04 1.64 1.25 3fehA1 LEU 36 HD13 -0.80 -0.02 -0.10 -0.04 0.93 -0.03 3fehA1 LEU 36 HD23 -0.24 0.06 -0.05 -0.04 0.89 0.62 3fehA1 GLY 37 H 0.09 0.26 -0.14 -0.55 8.43 8.09 3fehA1 GLY 37 HA2 0.13 0.03 0.24 -0.51 4.01 3.90 3fehA1 GLY 37 HA3 0.04 0.12 0.37 -0.51 4.01 4.03 3fehA1 VAL 38 H -0.10 0.10 0.02 -0.55 8.24 7.71 3fehA1 VAL 38 HA -0.05 0.19 0.86 -0.75 4.13 4.37 3fehA1 VAL 38 HB 0.08 -0.01 -0.04 -0.04 2.12 2.10 3fehA1 VAL 38 HG13 0.15 0.08 -0.24 -0.04 0.97 0.92 3fehA1 VAL 38 HG23 -0.12 -0.05 -0.15 -0.04 0.95 0.59 3fehA1 PHE 39 H 0.18 0.21 0.18 -0.55 8.34 8.36 3fehA1 PHE 39 HA 0.10 0.29 1.06 -0.75 4.62 5.31 3fehA1 PHE 39 HB2 0.06 0.03 0.17 -0.04 3.15 3.37 3fehA1 PHE 39 HB3 0.06 0.09 -0.01 -0.04 3.06 3.16 3fehA1 PHE 39 HD2 0.05 -0.01 -0.06 -0.04 7.28 7.22 3fehA1 PHE 39 HE2 -0.05 0.03 -0.12 -0.04 7.38 7.20 3fehA1 PHE 39 HZ -0.09 0.01 -0.13 -0.04 7.32 7.07 3fehA1 ILE 40 H 0.25 0.73 0.19 -0.55 8.25 8.87 3fehA1 ILE 40 HA 0.14 -0.03 0.91 -0.75 4.18 4.45 3fehA1 ILE 40 HB 0.02 -0.09 -0.07 -0.04 1.89 1.70 3fehA1 ILE 40 HG12 0.03 0.07 -0.36 -0.04 1.49 1.20 3fehA1 ILE 40 HG13 0.03 0.02 -0.37 -0.04 1.21 0.85 3fehA1 ILE 40 HG23 -0.03 -0.01 -0.40 -0.04 0.93 0.44 3fehA1 ILE 40 HD13 -0.60 0.02 -0.33 -0.04 0.88 -0.07 3fehA1 CYS 41 H 0.11 0.04 0.16 -0.55 8.50 8.27 3fehA1 CYS 41 HA 0.21 0.16 0.63 -0.75 4.58 4.82 3fehA1 CYS 41 HB2 0.10 0.05 0.16 -0.04 2.97 3.24 3fehA1 CYS 41 HB3 0.10 0.18 0.10 -0.04 2.97 3.31 3fehA1 LEU 42 H 0.15 0.26 0.18 -0.55 8.37 8.41 3fehA1 LEU 42 HA -0.71 0.10 0.32 -0.75 4.35 3.31 3fehA1 LEU 42 HB2 0.23 0.06 0.13 -0.04 1.64 2.02 3fehA1 LEU 42 HB3 0.03 -0.01 0.15 -0.04 1.64 1.77 3fehA1 LEU 42 HG -0.16 0.00 -0.25 -0.04 1.64 1.20 3fehA1 LEU 42 HD13 -0.37 0.00 -0.01 -0.04 0.93 0.52 3fehA1 LEU 42 HD23 0.06 0.02 -0.02 -0.04 0.89 0.91 3fehA1 SER 43 H -0.02 0.11 -0.09 -0.55 8.46 7.91 3fehA1 SER 43 HA -0.07 0.13 0.34 -0.75 4.49 4.14 3fehA1 SER 43 HB2 -0.01 0.07 0.08 -0.04 3.95 4.06 3fehA1 SER 43 HB3 0.01 -0.06 0.07 -0.04 3.93 3.92 3fehA1 CYS 44 H 0.01 0.02 -0.28 -0.55 8.50 7.70 3fehA1 CYS 44 HA 0.08 0.12 0.35 -0.75 4.58 4.37 3fehA1 CYS 44 HB2 0.08 -0.10 0.05 -0.04 2.97 2.95 3fehA1 CYS 44 HB3 0.19 0.07 -0.03 -0.04 2.97 3.16 3fehA1 SER 45 H -0.13 0.55 -0.35 -0.55 8.46 7.97 3fehA1 SER 45 HA -0.16 -0.00 0.32 -0.75 4.49 3.89 3fehA1 SER 45 HB2 -0.29 -0.06 -0.06 -0.04 3.95 3.50 3fehA1 SER 45 HB3 -0.28 0.03 -0.10 -0.04 3.93 3.55 3fehA1 GLY 46 H -0.16 0.38 -0.41 -0.55 8.43 7.70 3fehA1 GLY 46 HA2 -0.15 0.04 0.37 -0.51 4.01 3.76 3fehA1 GLY 46 HA3 -0.11 0.06 0.27 -0.51 4.01 3.72 3fehA1 ILE 47 H 0.00 0.26 -0.28 -0.55 8.25 7.68 3fehA1 ILE 47 HA -0.01 0.07 0.43 -0.75 4.18 3.91 3fehA1 ILE 47 HB 0.07 0.11 0.12 -0.04 1.89 2.15 3fehA1 ILE 47 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.42 3fehA1 ILE 47 HG13 0.01 0.03 -0.02 -0.04 1.21 1.18 3fehA1 ILE 47 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.73 3fehA1 ILE 47 HD13 0.05 -0.02 -0.19 -0.04 0.88 0.68 3fehA1 HIS 48 H 0.16 0.50 -0.15 -0.55 8.41 8.39 3fehA1 HIS 48 HA -0.06 0.04 0.27 -0.75 4.63 4.12 3fehA1 HIS 48 HB2 -0.09 0.06 0.05 -0.04 3.26 3.25 3fehA1 HIS 48 HB3 -0.11 -0.04 -0.16 -0.04 3.20 2.85 3fehA1 HIS 48 HD2 -0.01 0.26 -0.09 -0.04 6.97 7.09 3fehA1 HIS 48 HE1 -0.59 0.04 -0.10 -0.04 7.75 7.06 3fehA1 ARG 49 H -0.01 0.33 -0.54 -0.55 8.46 7.70 3fehA1 ARG 49 HA -0.03 0.06 0.34 -0.75 4.34 3.95 3fehA1 ARG 49 HB2 -0.06 0.19 0.06 -0.04 1.90 2.06 3fehA1 ARG 49 HB3 -0.05 -0.04 0.05 -0.04 1.80 1.72 3fehA1 ARG 49 HG2 -0.05 -0.07 0.05 -0.04 1.67 1.56 3fehA1 ARG 49 HG3 -0.09 0.21 0.05 -0.04 1.67 1.80 3fehA1 ARG 49 HD2 -0.10 0.02 0.01 -0.04 3.22 3.10 3fehA1 ARG 49 HD3 -0.06 -0.02 0.01 -0.04 3.22 3.11 3fehA1 ASN 50 H -0.03 0.40 -0.64 -0.55 8.53 7.71 3fehA1 ASN 50 HA -0.03 0.09 0.65 -0.75 4.76 4.71 3fehA1 ASN 50 HB2 -0.03 0.17 0.11 -0.04 2.88 3.09 3fehA1 ASN 50 HB3 -0.02 -0.08 0.18 -0.04 2.79 2.83 3fehA1 ASN 50 HD21 -0.03 -0.05 -0.00 -0.04 7.03 6.91 3fehA1 ASN 50 HD22 -0.02 -0.06 0.03 -0.04 7.74 7.65 3fehA1 ILE 51 H -0.05 0.47 -0.51 -0.55 8.25 7.62 3fehA1 ILE 51 HA -0.04 0.14 0.58 -0.75 4.18 4.11 3fehA1 ILE 51 HB -0.07 -0.08 0.17 -0.04 1.89 1.86 3fehA1 ILE 51 HG12 -0.12 0.07 0.03 -0.04 1.49 1.42 3fehA1 ILE 51 HG13 -0.12 0.02 0.18 -0.04 1.21 1.25 3fehA1 ILE 51 HG23 -0.06 -0.00 -0.08 -0.04 0.93 0.75 3fehA1 ILE 51 HD13 -0.22 -0.03 -0.09 -0.04 0.88 0.51 3fehA1 PRO 52 HA -0.07 0.35 0.27 -0.51 4.44 4.48 3fehA1 PRO 52 HB2 -0.04 -0.02 0.01 -0.04 2.28 2.19 3fehA1 PRO 52 HB3 -0.04 0.08 0.16 -0.04 2.02 2.17 3fehA1 PRO 52 HG2 -0.03 -0.03 0.03 -0.04 2.03 1.96 3fehA1 PRO 52 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 3fehA1 PRO 52 HD2 -0.03 0.11 -0.17 -0.04 3.68 3.55 3fehA1 PRO 52 HD3 -0.04 0.28 -0.13 -0.04 3.65 3.73 3fehA1 GLN 53 H -0.05 0.10 -0.38 -0.55 8.47 7.60 3fehA1 GLN 53 HA -0.05 0.10 0.43 -0.75 4.36 4.08 3fehA1 VAL 54 H -0.08 0.42 -0.34 -0.55 8.24 7.70 3fehA1 VAL 54 HA -0.07 0.21 0.91 -0.75 4.13 4.43 3fehA1 VAL 54 HB -0.09 0.04 0.09 -0.04 2.12 2.12 3fehA1 VAL 54 HG13 -0.11 -0.02 -0.19 -0.04 0.97 0.61 3fehA1 VAL 54 HG23 -0.03 -0.03 -0.14 -0.04 0.95 0.71 3fehA1 SER 55 H -0.10 0.58 0.16 -0.55 8.46 8.55 3fehA1 SER 55 HA -0.18 0.04 0.97 -0.75 4.49 4.57 3fehA1 SER 55 HB2 -0.13 0.03 -0.15 -0.04 3.95 3.65 3fehA1 SER 55 HB3 -0.04 0.16 0.04 -0.04 3.93 4.06 3fehA1 LYS 56 H -0.34 0.06 0.19 -0.55 8.42 7.77 3fehA1 LYS 56 HA -0.17 0.21 0.84 -0.75 4.32 4.44 3fehA1 LYS 56 HB2 -1.18 -0.12 0.07 -0.04 1.87 0.59 3fehA1 LYS 56 HB3 -0.35 0.05 0.00 -0.04 1.79 1.45 3fehA1 LYS 56 HG2 -0.21 0.17 -0.33 -0.04 1.46 1.06 3fehA1 LYS 56 HG3 -0.33 0.01 -0.10 -0.04 1.46 1.00 3fehA1 LYS 56 HD2 -0.09 -0.05 -0.04 -0.04 1.69 1.47 3fehA1 LYS 56 HD3 -0.08 -0.01 0.01 -0.04 1.68 1.55 3fehA1 LYS 56 HE2 -0.05 -0.06 -0.03 -0.04 2.99 2.81 3fehA1 LYS 56 HE3 -0.09 0.22 -0.04 -0.04 2.99 3.04 3fehA1 VAL 57 H -0.04 0.23 0.14 -0.55 8.24 8.03 3fehA1 VAL 57 HA 0.06 0.30 1.17 -0.75 4.13 4.91 3fehA1 VAL 57 HB 0.15 0.00 0.02 -0.04 2.12 2.25 3fehA1 VAL 57 HG13 -0.06 0.01 -0.22 -0.04 0.97 0.65 3fehA1 VAL 57 HG23 0.05 -0.00 -0.14 -0.04 0.95 0.82 3fehA1 LYS 58 H 0.23 0.58 0.39 -0.55 8.42 9.07 3fehA1 LYS 58 HA 0.13 0.10 0.58 -0.75 4.32 4.38 3fehA1 LYS 58 HB2 -0.37 -0.03 -0.08 -0.04 1.87 1.35 3fehA1 LYS 58 HB3 -0.33 0.14 -0.09 -0.04 1.79 1.47 3fehA1 LYS 58 HG2 -0.39 0.02 0.05 -0.04 1.46 1.10 3fehA1 LYS 58 HG3 -0.33 -0.05 -0.27 -0.04 1.46 0.77 3fehA1 LYS 58 HD2 -2.46 -0.06 -0.11 -0.04 1.69 -0.98 3fehA1 LYS 58 HD3 -1.68 0.12 -0.15 -0.04 1.68 -0.07 3fehA1 LYS 58 HE2 -1.52 -0.05 -0.05 -0.04 2.99 1.33 3fehA1 LYS 58 HE3 -1.17 -0.14 0.04 -0.04 2.99 1.68 3fehA1 SER 59 H -0.09 0.15 0.11 -0.55 8.46 8.08 3fehA1 SER 59 HA -0.81 0.16 0.80 -0.75 4.49 3.88 3fehA1 SER 59 HB2 -1.35 0.08 0.10 -0.04 3.95 2.73 3fehA1 SER 59 HB3 -0.33 -0.01 0.06 -0.04 3.93 3.61 3fehA1 VAL 60 H -0.15 0.66 0.35 -0.55 8.24 8.56 3fehA1 VAL 60 HA 0.37 0.07 0.20 -0.75 4.13 4.02 3fehA1 VAL 60 HB -0.05 0.01 0.09 -0.04 2.12 2.13 3fehA1 VAL 60 HG13 -0.18 0.01 -0.23 -0.04 0.97 0.52 3fehA1 VAL 60 HG23 0.25 0.01 -0.23 -0.04 0.95 0.93 3fehA1 ARG 61 H -0.12 -0.01 -0.03 -0.55 8.46 7.74 3fehA1 ARG 61 HA -0.05 0.23 0.63 -0.75 4.34 4.40 3fehA1 ARG 61 HB2 -0.11 -0.06 0.06 -0.04 1.90 1.76 3fehA1 ARG 61 HB3 -0.06 0.03 0.03 -0.04 1.80 1.75 3fehA1 ARG 61 HG2 -0.08 0.06 -0.02 -0.04 1.67 1.58 3fehA1 ARG 61 HG3 -0.10 -0.06 -0.02 -0.04 1.67 1.44 3fehA1 ARG 61 HD2 -0.10 -0.05 0.03 -0.04 3.22 3.06 3fehA1 ARG 61 HD3 -0.06 0.01 0.00 -0.04 3.22 3.13 3fehA1 LEU 62 H -0.11 -0.09 -0.17 -0.55 8.37 7.45 3fehA1 LEU 62 HA -0.03 0.23 0.44 -0.75 4.35 4.24 3fehA1 LEU 62 HB2 -0.17 -0.07 -0.01 -0.04 1.64 1.35 3fehA1 LEU 62 HB3 -0.05 0.03 0.09 -0.04 1.64 1.66 3fehA1 LEU 62 HG -0.13 -0.10 -0.06 -0.04 1.64 1.31 3fehA1 LEU 62 HD13 -0.09 -0.00 -0.01 -0.04 0.93 0.79 3fehA1 LEU 62 HD23 -0.04 0.03 -0.08 -0.04 0.89 0.77 3fehA1 ASP 63 H 0.04 0.23 -0.17 -0.55 8.40 7.96 3fehA1 ASP 63 HA -0.05 0.13 0.89 -0.75 4.63 4.84 3fehA1 ASP 63 HB2 -0.12 0.23 0.10 -0.04 2.71 2.89 3fehA1 ASP 63 HB3 -0.26 0.11 0.08 -0.04 2.70 2.59 3fehA1 ALA 64 H -0.08 0.09 0.12 -0.55 8.40 7.98 3fehA1 ALA 64 HA 0.09 0.14 0.74 -0.75 4.34 4.56 3fehA1 ALA 64 HB3 -0.04 0.00 0.05 -0.04 1.41 1.38 3fehA1 TRP 65 H 0.22 0.23 0.14 -0.55 7.97 8.01 3fehA1 TRP 65 HA -0.13 0.12 0.84 -0.75 4.62 4.69 3fehA1 TRP 65 HB2 -0.06 0.02 0.00 -0.04 3.23 3.15 3fehA1 TRP 65 HB3 -0.06 0.02 -0.08 -0.04 3.23 3.06 3fehA1 TRP 65 HD1 -0.07 0.21 -0.24 -0.04 7.22 7.08 3fehA1 TRP 65 HE1 -0.06 0.24 -0.06 -0.04 10.20 10.27 3fehA1 TRP 65 HE3 -0.06 -0.11 -0.17 -0.04 7.59 7.21 3fehA1 TRP 65 HZ2 0.04 -0.02 -0.36 -0.04 7.44 7.05 3fehA1 TRP 65 HZ3 0.04 0.07 -0.18 -0.04 7.13 7.01 3fehA1 TRP 65 HH2 0.04 -0.04 -0.19 -0.04 7.19 6.95 3fehA1 GLU 66 H 0.01 0.13 0.14 -0.55 8.60 8.33 3fehA1 GLU 66 HA 0.04 0.21 0.79 -0.75 4.29 4.58 3fehA1 GLU 66 HB2 -0.01 -0.09 0.09 -0.04 2.09 2.04 3fehA1 GLU 66 HB3 0.00 -0.02 0.14 -0.04 1.99 2.07 3fehA1 GLU 66 HG2 -0.10 0.00 -0.06 -0.04 2.34 2.14 3fehA1 GLU 66 HG3 -0.08 0.06 0.01 -0.04 2.34 2.29 3fehA1 GLU 67 H 0.04 0.22 0.16 -0.55 8.60 8.47 3fehA1 GLU 67 HA 0.05 0.14 0.38 -0.75 4.29 4.11 3fehA1 GLU 67 HB2 0.03 -0.03 0.16 -0.04 2.09 2.21 3fehA1 GLU 67 HB3 0.03 0.06 -0.06 -0.04 1.99 1.98 3fehA1 GLU 67 HG2 0.01 0.00 0.08 -0.04 2.34 2.39 3fehA1 GLU 67 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 3fehA1 ALA 68 H 0.05 0.08 -0.14 -0.55 8.40 7.85 3fehA1 ALA 68 HA 0.09 0.12 0.30 -0.75 4.34 4.09 3fehA1 ALA 68 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 3fehA1 GLN 69 H 0.11 0.03 -0.43 -0.55 8.47 7.63 3fehA1 GLN 69 HA 0.18 0.15 0.45 -0.75 4.36 4.38 3fehA1 GLN 69 HB2 0.27 0.04 0.15 -0.04 2.15 2.56 3fehA1 GLN 69 HB3 0.21 0.05 0.03 -0.04 2.02 2.27 3fehA1 GLN 69 HG2 -0.11 0.11 0.00 -0.04 2.40 2.37 3fehA1 GLN 69 HG3 -0.04 -0.12 0.01 -0.04 2.39 2.20 3fehA1 GLN 69 HE21 -0.58 0.05 -0.01 -0.04 6.97 6.39 3fehA1 GLN 69 HE22 -0.33 0.04 -0.02 -0.04 7.69 7.34 3fehA1 VAL 70 H 0.21 0.42 -0.16 -0.55 8.24 8.16 3fehA1 VAL 70 HA -0.03 0.04 0.29 -0.75 4.13 3.68 3fehA1 VAL 70 HB 0.03 0.08 0.15 -0.04 2.12 2.34 3fehA1 VAL 70 HG13 -0.10 -0.00 -0.14 -0.04 0.97 0.69 3fehA1 VAL 70 HG23 -0.05 0.05 -0.04 -0.04 0.95 0.87 3fehA1 GLU 71 H 0.11 0.56 -0.13 -0.55 8.60 8.60 3fehA1 GLU 71 HA 0.07 0.02 0.27 -0.75 4.29 3.89 3fehA1 GLU 71 HB2 0.11 0.01 0.13 -0.04 2.09 2.31 3fehA1 GLU 71 HB3 0.10 0.00 -0.02 -0.04 1.99 2.02 3fehA1 GLU 71 HG2 0.04 0.00 0.01 -0.04 2.34 2.35 3fehA1 GLU 71 HG3 0.05 0.03 0.02 -0.04 2.34 2.39 3fehA1 PHE 72 H 0.29 0.37 -0.40 -0.55 8.34 8.05 3fehA1 PHE 72 HA 0.16 0.02 0.35 -0.75 4.62 4.39 3fehA1 PHE 72 HB2 0.07 0.01 0.13 -0.04 3.15 3.32 3fehA1 PHE 72 HB3 0.10 0.10 0.18 -0.04 3.06 3.39 3fehA1 PHE 72 HD2 -0.02 -0.06 -0.14 -0.04 7.28 7.02 3fehA1 PHE 72 HE2 -0.19 -0.10 -0.31 -0.04 7.38 6.73 3fehA1 PHE 72 HZ -0.35 0.12 -0.09 -0.04 7.32 6.96 3fehA1 MET 73 H 0.29 0.50 -0.07 -0.55 8.47 8.64 3fehA1 MET 73 HA 0.07 -0.02 0.50 -0.75 4.52 4.32 3fehA1 MET 73 HB2 0.07 0.15 0.08 -0.04 2.15 2.41 3fehA1 MET 73 HB3 0.10 -0.05 -0.08 -0.04 2.03 1.97 3fehA1 MET 73 HG2 0.31 0.19 0.01 -0.04 2.63 3.11 3fehA1 MET 73 HG3 -0.05 -0.06 -0.09 -0.04 2.56 2.32 3fehA1 MET 73 HE3 -0.64 0.03 -0.29 -0.04 2.10 1.15 3fehA1 ALA 74 H 0.09 0.40 -0.36 -0.55 8.40 7.98 3fehA1 ALA 74 HA 0.06 0.02 0.32 -0.75 4.34 3.98 3fehA1 ALA 74 HB3 0.02 -0.00 0.04 -0.04 1.41 1.43 3fehA1 SER 75 H 0.04 0.40 -0.13 -0.55 8.46 8.22 3fehA1 SER 75 HA -0.06 0.05 0.62 -0.75 4.49 4.34 3fehA1 SER 75 HB2 -0.18 -0.06 0.09 -0.04 3.95 3.77 3fehA1 SER 75 HB3 -0.02 -0.09 0.08 -0.04 3.93 3.85 3fehA1 HIS 76 H 0.04 0.15 -0.67 -0.55 8.41 7.38 3fehA1 HIS 76 HA -0.12 0.11 0.90 -0.75 4.63 4.77 3fehA1 HIS 76 HB2 -0.29 0.07 0.28 -0.04 3.26 3.28 3fehA1 HIS 76 HB3 -0.13 -0.00 0.29 -0.04 3.20 3.31 3fehA1 HIS 76 HD2 -0.12 0.02 -0.05 -0.04 6.97 6.78 3fehA1 HIS 76 HE1 -0.48 -0.09 -0.05 -0.04 7.75 7.09 3fehA1 GLY 77 H 0.12 0.39 0.36 -0.55 8.43 8.76 3fehA1 GLY 77 HA2 0.14 0.00 0.44 -0.51 4.01 4.09 3fehA1 GLY 77 HA3 0.16 0.12 0.81 -0.51 4.01 4.59 3fehA1 ASN 78 H 0.21 0.18 0.17 -0.55 8.53 8.54 3fehA1 ASN 78 HA 0.16 0.06 0.47 -0.75 4.76 4.69 3fehA1 ASN 78 HB2 0.14 0.26 0.19 -0.04 2.88 3.43 3fehA1 ASN 78 HB3 0.14 0.06 0.14 -0.04 2.79 3.08 3fehA1 ASN 78 HD21 0.23 0.15 0.27 -0.04 7.03 7.63 3fehA1 ASN 78 HD22 0.15 0.22 0.14 -0.04 7.74 8.21 3fehA1 ASP 79 H 0.08 0.10 -0.01 -0.55 8.40 8.03 3fehA1 ASP 79 HA 0.05 0.11 0.40 -0.75 4.63 4.43 3fehA1 ASP 79 HB2 0.03 0.02 0.09 -0.04 2.71 2.81 3fehA1 ASP 79 HB3 0.02 0.04 -0.01 -0.04 2.70 2.71 3fehA1 ALA 80 H 0.05 0.14 -0.44 -0.55 8.40 7.60 3fehA1 ALA 80 HA -0.02 0.03 0.29 -0.75 4.34 3.89 3fehA1 ALA 80 HB3 -0.03 0.06 -0.06 -0.04 1.41 1.33 3fehA1 ALA 81 H 0.13 0.35 -0.35 -0.55 8.40 7.98 3fehA1 ALA 81 HA 0.28 0.04 0.40 -0.75 4.34 4.31 3fehA1 ALA 81 HB3 0.33 0.03 0.06 -0.04 1.41 1.80 3fehA1 ARG 82 H 0.11 0.52 -0.15 -0.55 8.46 8.38 3fehA1 ARG 82 HA 0.08 0.00 0.42 -0.75 4.34 4.08 3fehA1 ARG 82 HB2 0.05 0.12 0.20 -0.04 1.90 2.23 3fehA1 ARG 82 HB3 0.03 -0.01 -0.05 -0.04 1.80 1.74 3fehA1 ARG 82 HG2 0.08 -0.01 0.04 -0.04 1.67 1.74 3fehA1 ARG 82 HG3 0.09 0.07 0.07 -0.04 1.67 1.86 3fehA1 ARG 82 HD2 0.04 -0.01 -0.01 -0.04 3.22 3.20 3fehA1 ARG 82 HD3 0.06 0.00 -0.02 -0.04 3.22 3.23 3fehA1 ALA 83 H 0.02 0.44 -0.21 -0.55 8.40 8.10 3fehA1 ALA 83 HA -0.02 0.05 0.33 -0.75 4.34 3.94 3fehA1 ALA 83 HB3 -0.03 0.01 0.08 -0.04 1.41 1.42 3fehA1 ARG 84 H -0.06 0.28 -0.30 -0.55 8.46 7.84 3fehA1 ARG 84 HA -0.21 0.07 0.52 -0.75 4.34 3.97 3fehA1 ARG 84 HB2 -0.24 -0.01 0.07 -0.04 1.90 1.68 3fehA1 ARG 84 HB3 -0.43 -0.01 0.17 -0.04 1.80 1.49 3fehA1 ARG 84 HG2 -1.20 0.01 -0.21 -0.04 1.67 0.23 3fehA1 ARG 84 HG3 -0.41 -0.04 0.02 -0.04 1.67 1.20 3fehA1 PHE 85 H 0.02 0.91 0.17 -0.55 8.34 8.89 3fehA1 PHE 85 HA -0.05 0.10 0.42 -0.75 4.62 4.34 3fehA1 PHE 85 HB2 -0.08 0.08 0.03 -0.04 3.15 3.14 3fehA1 PHE 85 HB3 -0.23 -0.08 0.02 -0.04 3.06 2.73 3fehA1 PHE 85 HD2 0.09 0.07 0.06 -0.04 7.28 7.46 3fehA1 PHE 85 HE2 0.12 0.06 0.02 -0.04 7.38 7.54 3fehA1 PHE 85 HZ 0.11 0.01 0.01 -0.04 7.32 7.41 3fehA1 GLU 86 H 0.04 0.37 -0.17 -0.55 8.60 8.29 3fehA1 GLU 86 HA -0.05 0.11 0.85 -0.75 4.29 4.44 3fehA1 GLU 86 HB2 0.01 0.14 0.17 -0.04 2.09 2.37 3fehA1 GLU 86 HB3 -0.04 -0.05 0.17 -0.04 1.99 2.03 3fehA1 GLU 86 HG2 -0.16 -0.00 -0.10 -0.04 2.34 2.04 3fehA1 GLU 86 HG3 -0.04 -0.07 -0.23 -0.04 2.34 1.96 3fehA1 SER 87 H -0.01 0.22 -0.49 -0.55 8.46 7.63 3fehA1 SER 87 HA -0.03 0.05 0.37 -0.75 4.49 4.13 3fehA1 SER 87 HB2 -0.07 0.31 0.14 -0.04 3.95 4.29 3fehA1 SER 87 HB3 -0.05 0.07 0.12 -0.04 3.93 4.03 3fehA1 LYS 88 H 0.04 0.36 -0.16 -0.55 8.42 8.10 3fehA1 LYS 88 HA -0.00 0.18 0.85 -0.75 4.32 4.59 3fehA1 LYS 88 HB2 0.06 0.07 0.04 -0.04 1.87 1.99 3fehA1 LYS 88 HB3 0.04 -0.10 0.07 -0.04 1.79 1.77 3fehA1 LYS 88 HG2 -0.00 0.05 -0.22 -0.04 1.46 1.25 3fehA1 LYS 88 HG3 -0.02 0.07 -0.18 -0.04 1.46 1.29 3fehA1 VAL 89 H -0.10 0.33 -0.32 -0.55 8.24 7.60 3fehA1 VAL 89 HA -0.30 0.12 0.71 -0.75 4.13 3.91 3fehA1 VAL 89 HB -0.23 0.02 0.03 -0.04 2.12 1.90 3fehA1 VAL 89 HG13 -0.57 0.03 -0.13 -0.04 0.97 0.26 3fehA1 VAL 89 HG23 -0.66 0.00 -0.07 -0.04 0.95 0.18 3fehA1 PRO 90 HA -0.16 0.06 0.40 -0.51 4.44 4.24 3fehA1 PRO 90 HB2 -1.43 -0.10 -0.05 -0.04 2.28 0.66 3fehA1 PRO 90 HB3 -0.38 0.03 0.07 -0.04 2.02 1.71 3fehA1 PRO 90 HG2 0.15 0.01 0.02 -0.04 2.03 2.17 3fehA1 PRO 90 HG3 0.08 0.09 0.04 -0.04 2.03 2.20 3fehA1 PRO 90 HD2 -0.09 0.03 0.15 -0.04 3.68 3.73 3fehA1 PRO 90 HD3 0.15 0.40 0.28 -0.04 3.65 4.43 3fehA1 SER 91 H -0.21 0.12 0.16 -0.55 8.46 7.99 3fehA1 SER 91 HA -0.20 0.17 0.16 -0.75 4.49 3.86 3fehA1 SER 91 HB2 -0.25 0.00 0.05 -0.04 3.95 3.71 3fehA1 SER 91 HB3 -0.09 0.02 0.11 -0.04 3.93 3.93 3fehA1 PHE 92 H -0.64 -0.02 -0.44 -0.55 8.34 6.69 3fehA1 PHE 92 HA -0.39 0.13 0.31 -0.75 4.62 3.92 3fehA1 PHE 92 HB2 -0.20 0.01 -0.17 -0.04 3.15 2.74 3fehA1 PHE 92 HB3 -0.55 -0.03 -0.04 -0.04 3.06 2.39 3fehA1 PHE 92 HD2 -0.08 -0.04 -0.22 -0.04 7.28 6.91 3fehA1 PHE 92 HE2 0.24 -0.03 -0.07 -0.04 7.38 7.48 3fehA1 PHE 92 HZ 0.34 -0.01 -0.13 -0.04 7.32 7.47 3fehA1 TYR 93 H -0.35 0.52 -0.46 -0.55 8.29 7.45 3fehA1 TYR 93 HA -0.08 -0.06 0.25 -0.75 4.56 3.92 3fehA1 TYR 93 HB2 -0.42 -0.07 0.02 -0.04 3.06 2.55 3fehA1 TYR 93 HB3 -0.29 0.10 -0.02 -0.04 2.98 2.72 3fehA1 TYR 93 HD2 -0.25 0.04 -0.24 -0.04 7.15 6.67 3fehA1 TYR 93 HE2 -0.25 -0.01 -0.04 -0.04 6.85 6.51 3fehA1 TYR 94 H -0.44 0.01 0.15 -0.55 8.29 7.47 3fehA1 TYR 94 HA -0.17 0.12 0.42 -0.75 4.56 4.18 3fehA1 TYR 94 HB2 -0.20 0.06 0.07 -0.04 3.06 2.95 3fehA1 TYR 94 HB3 -0.01 -0.10 0.08 -0.04 2.98 2.91 3fehA1 TYR 94 HD2 0.02 0.01 -0.14 -0.04 7.15 7.00 3fehA1 TYR 94 HE2 -0.02 -0.07 -0.09 -0.04 6.85 6.63 3fehA1 ARG 95 H -0.83 0.20 0.15 -0.55 8.46 7.43 3fehA1 ARG 95 HA -1.21 0.19 0.93 -0.75 4.34 3.50 3fehA1 ARG 95 HB2 -0.54 -0.03 0.12 -0.04 1.90 1.40 3fehA1 ARG 95 HB3 -0.71 0.06 -0.02 -0.04 1.80 1.09 3fehA1 ARG 95 HG2 -1.08 -0.01 -0.08 -0.04 1.67 0.45 3fehA1 ARG 95 HG3 -0.49 0.12 -0.35 -0.04 1.67 0.91 3fehA1 ARG 95 HD2 -0.27 -0.01 -0.03 -0.04 3.22 2.87 3fehA1 ARG 95 HD3 -0.25 -0.03 -0.04 -0.04 3.22 2.86 3fehA1 PRO 96 HA -0.19 -0.02 0.31 -0.51 4.44 4.02 3fehA1 PRO 96 HB2 -0.03 0.01 -0.14 -0.04 2.28 2.08 3fehA1 PRO 96 HB3 0.01 -0.09 -0.14 -0.04 2.02 1.76 3fehA1 PRO 96 HG2 -0.31 0.10 0.02 -0.04 2.03 1.80 3fehA1 PRO 96 HG3 -0.04 0.05 -0.03 -0.04 2.03 1.98 3fehA1 PRO 96 HD2 -2.11 0.16 0.20 -0.04 3.68 1.89 3fehA1 PRO 96 HD3 -0.70 0.20 0.13 -0.04 3.65 3.25 3fehA1 THR 97 H 0.00 0.02 0.20 -0.55 8.28 7.95 3fehA1 THR 97 HA -0.05 0.45 0.92 -0.75 4.39 4.95 3fehA1 THR 97 HB -0.01 0.06 0.17 -0.04 4.32 4.50 3fehA1 THR 97 HG23 -0.05 0.05 -0.03 -0.04 1.22 1.15 3fehA1 PRO 98 HA 0.03 0.04 0.33 -0.51 4.44 4.33 3fehA1 PRO 98 HB2 0.02 0.06 0.02 -0.04 2.28 2.33 3fehA1 PRO 98 HB3 0.03 -0.07 0.10 -0.04 2.02 2.03 3fehA1 PRO 98 HG2 0.02 0.06 0.03 -0.04 2.03 2.11 3fehA1 PRO 98 HG3 0.03 -0.11 -0.04 -0.04 2.03 1.87 3fehA1 PRO 98 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 3fehA1 PRO 98 HD3 -0.00 0.47 0.29 -0.04 3.65 4.36 3fehA1 SER 99 H 0.01 0.10 -0.30 -0.55 8.46 7.72 3fehA1 SER 99 HA 0.01 0.15 0.66 -0.75 4.49 4.55 3fehA1 SER 99 HB2 0.01 0.01 0.11 -0.04 3.95 4.03 3fehA1 SER 99 HB3 0.00 -0.00 0.05 -0.04 3.93 3.94 3fehA1 ASP 100 H 0.03 0.38 -0.35 -0.55 8.40 7.90 3fehA1 ASP 100 HA 0.02 0.06 0.51 -0.75 4.63 4.46 3fehA1 ASP 100 HB2 0.05 0.19 0.11 -0.04 2.71 3.01 3fehA1 ASP 100 HB3 0.03 -0.07 0.06 -0.04 2.70 2.68 3fehA1 CYS 101 H -0.03 0.08 0.18 -0.55 8.50 8.18 3fehA1 CYS 101 HA -0.01 0.18 0.45 -0.75 4.58 4.44 3fehA1 CYS 101 HB2 -0.03 -0.07 0.18 -0.04 2.97 3.01 3fehA1 CYS 101 HB3 -0.01 0.11 0.15 -0.04 2.97 3.18 3fehA1 GLN 102 H -0.02 0.19 0.19 -0.55 8.47 8.29 3fehA1 GLN 102 HA -0.00 0.14 0.20 -0.75 4.36 3.95 3fehA1 GLN 102 HB2 -0.01 0.06 0.14 -0.04 2.15 2.30 3fehA1 GLN 102 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 3fehA1 GLN 102 HG2 0.01 -0.09 0.08 -0.04 2.40 2.36 3fehA1 GLN 102 HG3 -0.00 0.05 0.02 -0.04 2.39 2.41 3fehA1 GLN 102 HE21 -0.01 0.04 -0.03 -0.04 6.97 6.93 3fehA1 GLN 102 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.62 3fehA1 LEU 103 H -0.06 0.12 -0.19 -0.55 8.37 7.69 3fehA1 LEU 103 HA -0.04 0.05 0.36 -0.75 4.35 3.97 3fehA1 LEU 103 HB2 -0.01 0.11 0.11 -0.04 1.64 1.80 3fehA1 LEU 103 HB3 -0.26 -0.01 0.09 -0.04 1.64 1.42 3fehA1 LEU 103 HG -0.32 0.01 -0.29 -0.04 1.64 1.00 3fehA1 LEU 103 HD13 -0.31 0.01 0.06 -0.04 0.93 0.65 3fehA1 LEU 103 HD23 -0.51 0.01 -0.02 -0.04 0.89 0.33 3fehA1 LEU 104 H -0.14 0.24 -0.34 -0.55 8.37 7.58 3fehA1 LEU 104 HA -0.07 0.08 0.17 -0.75 4.35 3.78 3fehA1 LEU 104 HB2 -0.05 0.06 0.06 -0.04 1.64 1.66 3fehA1 LEU 104 HB3 0.08 0.08 -0.06 -0.04 1.64 1.69 3fehA1 LEU 104 HG -0.63 -0.09 -0.03 -0.04 1.64 0.84 3fehA1 LEU 104 HD13 -0.16 -0.01 0.01 -0.04 0.93 0.73 3fehA1 LEU 104 HD23 -0.11 0.03 -0.06 -0.04 0.89 0.71 3fehA1 ARG 105 H 0.02 0.32 -0.22 -0.55 8.46 8.02 3fehA1 ARG 105 HA 0.16 0.12 0.39 -0.75 4.34 4.25 3fehA1 ARG 105 HB2 0.05 0.03 0.02 -0.04 1.90 1.95 3fehA1 ARG 105 HB3 0.09 -0.09 -0.08 -0.04 1.80 1.69 3fehA1 ARG 105 HG2 0.08 0.01 -0.14 -0.04 1.67 1.57 3fehA1 ARG 105 HG3 0.04 0.00 -0.13 -0.04 1.67 1.54 3fehA1 ARG 105 HD2 0.05 -0.17 -0.11 -0.04 3.22 2.96 3fehA1 ARG 105 HD3 0.04 0.05 -0.12 -0.04 3.22 3.16 3fehA1 GLU 106 H 0.04 0.66 -0.16 -0.55 8.60 8.59 3fehA1 GLU 106 HA 0.05 0.01 0.35 -0.75 4.29 3.95 3fehA1 GLU 106 HB2 0.02 -0.00 0.08 -0.04 2.09 2.14 3fehA1 GLU 106 HB3 0.02 0.04 0.14 -0.04 1.99 2.15 3fehA1 GLU 106 HG2 0.01 -0.03 -0.23 -0.04 2.34 2.05 3fehA1 GLU 106 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.28 3fehA1 GLN 107 H 0.06 0.68 -0.06 -0.55 8.47 8.61 3fehA1 GLN 107 HA 0.06 -0.04 0.39 -0.75 4.36 4.02 3fehA1 GLN 107 HB2 0.09 0.15 0.08 -0.04 2.15 2.42 3fehA1 GLN 107 HB3 0.14 -0.02 -0.01 -0.04 2.02 2.09 3fehA1 GLN 107 HG2 -0.02 0.07 0.05 -0.04 2.40 2.46 3fehA1 GLN 107 HG3 -0.01 0.06 -0.16 -0.04 2.39 2.24 3fehA1 GLN 107 HE21 0.02 0.00 -0.04 -0.04 6.97 6.91 3fehA1 GLN 107 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 3fehA1 TRP 108 H 0.31 0.40 -0.40 -0.55 7.97 7.73 3fehA1 TRP 108 HA 0.13 0.07 0.48 -0.75 4.62 4.55 3fehA1 TRP 108 HB2 0.09 0.11 0.15 -0.04 3.23 3.53 3fehA1 TRP 108 HB3 0.04 0.06 0.14 -0.04 3.23 3.43 3fehA1 TRP 108 HD1 0.02 -0.12 -0.06 -0.04 7.22 7.01 3fehA1 TRP 108 HE1 -0.03 0.16 0.11 -0.04 10.20 10.40 3fehA1 TRP 108 HE3 0.24 -0.06 0.05 -0.04 7.59 7.77 3fehA1 TRP 108 HZ2 -0.14 0.04 -0.02 -0.04 7.44 7.28 3fehA1 TRP 108 HZ3 -0.64 -0.02 -0.07 -0.04 7.13 6.36 3fehA1 TRP 108 HH2 -0.47 0.03 -0.06 -0.04 7.19 6.66 3fehA1 ILE 109 H 0.12 0.41 -0.15 -0.55 8.25 8.08 3fehA1 ILE 109 HA -0.32 0.06 0.42 -0.75 4.18 3.58 3fehA1 ILE 109 HB -0.02 0.17 0.16 -0.04 1.89 2.16 3fehA1 ILE 109 HG12 0.15 -0.06 -0.03 -0.04 1.49 1.52 3fehA1 ILE 109 HG13 0.15 0.13 0.03 -0.04 1.21 1.48 3fehA1 ILE 109 HG23 -0.25 -0.02 -0.16 -0.04 0.93 0.45 3fehA1 ILE 109 HD13 0.14 -0.04 -0.05 -0.04 0.88 0.89 3fehA1 ARG 110 H -0.02 0.49 -0.16 -0.55 8.46 8.21 3fehA1 ARG 110 HA -0.07 0.02 0.32 -0.75 4.34 3.86 3fehA1 ARG 110 HB2 0.00 0.04 0.14 -0.04 1.90 2.05 3fehA1 ARG 110 HB3 -0.02 -0.06 0.04 -0.04 1.80 1.72 3fehA1 ARG 110 HG2 -0.04 -0.00 -0.01 -0.04 1.67 1.58 3fehA1 ARG 110 HG3 -0.02 0.21 0.02 -0.04 1.67 1.84 3fehA1 ARG 110 HD2 0.01 -0.06 -0.10 -0.04 3.22 3.02 3fehA1 ARG 110 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 3fehA1 ALA 111 H -0.03 0.65 -0.16 -0.55 8.40 8.31 3fehA1 ALA 111 HA -0.12 -0.06 0.35 -0.75 4.34 3.75 3fehA1 ALA 111 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 3fehA1 LYS 112 H -0.42 0.50 -0.28 -0.55 8.42 7.66 3fehA1 LYS 112 HA -0.24 0.06 0.52 -0.75 4.32 3.91 3fehA1 LYS 112 HB2 -1.22 0.02 0.15 -0.04 1.87 0.78 3fehA1 LYS 112 HB3 -1.12 -0.04 -0.06 -0.04 1.79 0.54 3fehA1 LYS 112 HG2 -0.59 0.02 -0.02 -0.04 1.46 0.83 3fehA1 LYS 112 HG3 -1.66 0.18 0.05 -0.04 1.46 -0.01 3fehA1 LYS 112 HD2 -0.62 -0.03 -0.16 -0.04 1.69 0.84 3fehA1 LYS 112 HD3 -1.23 0.03 -0.08 -0.04 1.68 0.36 3fehA1 LYS 112 HE2 -1.51 -0.02 -0.13 -0.04 2.99 1.30 3fehA1 LYS 112 HE3 -1.37 -0.07 -0.08 -0.04 2.99 1.43 3fehA1 TYR 113 H -0.29 0.45 -0.05 -0.55 8.29 7.86 3fehA1 TYR 113 HA -0.33 0.24 0.50 -0.75 4.56 4.21 3fehA1 TYR 113 HB2 -0.32 0.04 0.03 -0.04 3.06 2.78 3fehA1 TYR 113 HB3 -0.35 -0.02 -0.00 -0.04 2.98 2.57 3fehA1 TYR 113 HD2 -1.18 0.06 -0.05 -0.04 7.15 5.94 3fehA1 TYR 113 HE2 -0.34 -0.03 -0.08 -0.04 6.85 6.36 3fehA1 GLU 114 H -0.06 0.34 0.09 -0.55 8.60 8.43 3fehA1 GLU 114 HA -0.01 0.16 0.68 -0.75 4.29 4.37 3fehA1 GLU 114 HB2 -0.04 -0.06 0.10 -0.04 2.09 2.04 3fehA1 GLU 114 HB3 -0.04 -0.01 0.27 -0.04 1.99 2.18 3fehA1 GLU 114 HG2 -0.02 0.03 -0.13 -0.04 2.34 2.19 3fehA1 GLU 114 HG3 -0.03 0.01 0.02 -0.04 2.34 2.30 3fehA1 ARG 115 H -0.05 0.48 0.19 -0.55 8.46 8.53 3fehA1 ARG 115 HA -0.01 0.09 0.45 -0.75 4.34 4.11 3fehA1 ARG 115 HB2 -0.08 0.01 0.06 -0.04 1.90 1.85 3fehA1 ARG 115 HB3 -0.03 0.01 0.06 -0.04 1.80 1.79 3fehA1 ARG 115 HG2 -0.01 0.01 -0.04 -0.04 1.67 1.58 3fehA1 ARG 115 HG3 -0.03 0.00 -0.05 -0.04 1.67 1.55 3fehA1 ARG 115 HD2 0.00 0.03 -0.01 -0.04 3.22 3.21 3fehA1 ARG 115 HD3 0.01 -0.07 -0.03 -0.04 3.22 3.08 3fehA1 GLN 116 H -0.06 0.04 -0.47 -0.55 8.47 7.43 3fehA1 GLN 116 HA -0.02 0.34 0.26 -0.75 4.36 4.19 3fehA1 GLN 116 HB2 0.26 0.08 -0.08 -0.04 2.15 2.37 3fehA1 GLN 116 HB3 0.11 -0.10 0.16 -0.04 2.02 2.14 3fehA1 GLN 116 HG2 0.22 0.13 -0.11 -0.04 2.40 2.60 3fehA1 GLN 116 HG3 0.11 0.08 -0.63 -0.04 2.39 1.92 3fehA1 GLN 116 HE21 0.22 -0.07 0.00 -0.04 6.97 7.08 3fehA1 GLN 116 HE22 0.42 0.04 0.01 -0.04 7.69 8.13 3fehA1 GLU 117 H -0.36 0.61 0.06 -0.55 8.60 8.36 3fehA1 GLU 117 HA -0.17 0.09 0.17 -0.75 4.29 3.63 3fehA1 GLU 117 HB2 -1.18 0.02 -0.00 -0.04 2.09 0.89 3fehA1 GLU 117 HB3 -0.43 -0.00 -0.07 -0.04 1.99 1.44 3fehA1 GLU 117 HG2 -0.10 0.04 -0.05 -0.04 2.34 2.19 3fehA1 GLU 117 HG3 -0.20 -0.05 -0.04 -0.04 2.34 2.00 3fehA1 PHE 118 H -0.34 0.16 -0.38 -0.55 8.34 7.23 3fehA1 PHE 118 HA -0.06 0.26 0.47 -0.75 4.62 4.54 3fehA1 PHE 118 HB2 -0.13 0.47 0.01 -0.04 3.15 3.46 3fehA1 PHE 118 HB3 -0.09 -0.19 -0.33 -0.04 3.06 2.40 3fehA1 PHE 118 HD2 -0.23 0.21 -0.10 -0.04 7.28 7.12 3fehA1 PHE 118 HE2 -0.53 -0.02 -0.10 -0.04 7.38 6.69 3fehA1 PHE 118 HZ -0.87 -0.04 -0.08 -0.04 7.32 6.29 3fehA1 ILE 119 H -0.13 0.21 -0.25 -0.55 8.25 7.54 3fehA1 ILE 119 HA -0.22 0.17 0.82 -0.75 4.18 4.19 3fehA1 ILE 119 HB -0.51 0.10 0.16 -0.04 1.89 1.61 3fehA1 ILE 119 HG12 -0.22 0.29 0.10 -0.04 1.49 1.62 3fehA1 ILE 119 HG13 -0.07 -0.08 -0.00 -0.04 1.21 1.02 3fehA1 ILE 119 HG23 -0.86 -0.03 -0.03 -0.04 0.93 -0.04 3fehA1 ILE 119 HD13 -0.21 -0.03 -0.02 -0.04 0.88 0.58 3fehA1 TYR 120 H -0.11 0.46 0.04 -0.55 8.29 8.13 3fehA1 TYR 120 HA -0.02 0.20 0.93 -0.75 4.56 4.92 3fehA1 TYR 120 HB2 -0.05 0.07 0.21 -0.04 3.06 3.25 3fehA1 TYR 120 HB3 -0.03 -0.11 0.09 -0.04 2.98 2.89 3fehA1 TYR 120 HD2 -0.02 0.09 0.04 -0.04 7.15 7.23 3fehA1 TYR 120 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.79 3fehA1 PRO 121 HA 0.02 0.30 0.19 -0.51 4.44 4.44 3fehA1 PRO 121 HB2 0.04 -0.02 0.01 -0.04 2.28 2.26 3fehA1 PRO 121 HB3 0.04 0.14 0.05 -0.04 2.02 2.21 3fehA1 PRO 121 HG2 0.03 -0.03 0.04 -0.04 2.03 2.03 3fehA1 PRO 121 HG3 0.02 0.10 0.01 -0.04 2.03 2.12 3fehA1 PRO 121 HD2 0.07 0.03 0.20 -0.04 3.68 3.94 3fehA1 PRO 121 HD3 -0.00 0.41 -0.04 -0.04 3.65 3.97 3fehA1 GLU 122 H 0.05 0.16 -0.33 -0.55 8.60 7.93 3fehA1 GLU 122 HA -0.00 0.08 0.44 -0.75 4.29 4.05 3fehA1 GLU 122 HB2 0.02 0.03 0.05 -0.04 2.09 2.14 3fehA1 GLU 122 HB3 -0.01 -0.00 0.08 -0.04 1.99 2.02 3fehA1 GLU 122 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 3fehA1 GLU 122 HG3 0.02 -0.01 0.00 -0.04 2.34 2.31 3fehA1 LYS 123 H 0.01 0.52 -0.31 -0.55 8.42 8.08 3fehA1 LYS 123 HA -0.04 0.01 0.36 -0.75 4.32 3.90 3fehA1 LYS 123 HB2 -0.03 0.32 0.15 -0.04 1.87 2.26 3fehA1 LYS 123 HB3 -0.04 -0.10 0.10 -0.04 1.79 1.70 3fehA1 LYS 123 HG2 -0.02 -0.12 -0.01 -0.04 1.46 1.27 3fehA1 LYS 123 HG3 0.06 0.08 0.08 -0.04 1.46 1.64 3fehA1 LYS 123 HD2 -0.01 0.12 -0.06 -0.04 1.69 1.71 3fehA1 LYS 123 HD3 -0.02 -0.13 0.03 -0.04 1.68 1.52 3fehA1 LYS 123 HE2 -0.07 -0.11 0.02 -0.04 2.99 2.79 3fehA1 LYS 123 HE3 -0.02 0.09 0.05 -0.04 2.99 3.07 3fehA1 GLN 124 H -0.08 0.47 -0.53 -0.55 8.47 7.78 3fehA1 GLN 124 HA -0.65 0.05 0.55 -0.75 4.36 3.56 3fehA1 GLN 124 HB2 -0.05 0.22 0.12 -0.04 2.15 2.39 3fehA1 GLN 124 HB3 -0.13 -0.11 0.10 -0.04 2.02 1.84 3fehA1 GLN 124 HG2 0.21 -0.09 -0.03 -0.04 2.40 2.45 3fehA1 GLN 124 HG3 -0.00 0.08 0.03 -0.04 2.39 2.45 3fehA1 GLN 124 HE21 0.16 0.30 0.15 -0.04 6.97 7.54 3fehA1 GLN 124 HE22 0.12 0.28 0.09 -0.04 7.69 8.13 3fehA1 GLU 125 H -0.14 0.36 -0.35 -0.55 8.60 7.92 3fehA1 GLU 125 HA -0.09 -0.01 0.22 -0.75 4.29 3.65 3fehA1 GLU 125 HB2 -0.06 0.12 0.14 -0.04 2.09 2.25 3fehA1 GLU 125 HB3 -0.04 -0.05 0.05 -0.04 1.99 1.90 3fehA1 GLU 125 HG2 -0.03 0.12 0.13 -0.04 2.34 2.51 3fehA1 GLU 125 HG3 -0.02 -0.04 0.07 -0.04 2.34 2.31 3fehA1 PRO 126 HA -0.10 0.05 0.41 -0.51 4.44 4.29 3fehA1 PRO 126 HB2 0.08 0.03 -0.00 -0.04 2.28 2.35 3fehA1 PRO 126 HB3 -0.06 -0.03 0.06 -0.04 2.02 1.94 3fehA1 PRO 126 HG2 -0.01 0.06 0.04 -0.04 2.03 2.08 3fehA1 PRO 126 HG3 -0.05 -0.01 0.05 -0.04 2.03 1.98 3fehA1 PRO 126 HD2 -0.24 0.26 -0.29 -0.04 3.68 3.36 3fehA1 PRO 126 HD3 -0.10 0.08 0.00 -0.04 3.65 3.58 3fehA1 TYR 127 H -0.45 0.41 -0.33 -0.55 8.29 7.37 3fehA1 TYR 127 HA -0.03 0.18 0.86 -0.75 4.56 4.82 3fehA1 TYR 127 HB2 0.21 -0.01 -0.18 -0.04 3.06 3.04 3fehA1 TYR 127 HB3 0.09 0.07 -0.03 -0.04 2.98 3.06 3fehA1 TYR 127 HD2 0.40 -0.06 -0.13 -0.04 7.15 7.32 3fehA1 TYR 127 HE2 0.25 0.00 -0.01 -0.04 6.85 7.05 3fehA1 SER 128 H -0.06 0.29 -0.10 -0.55 8.46 8.05 3fehA1 SER 128 HA 0.23 0.19 0.88 -0.75 4.49 5.04 3fehA1 SER 128 HB2 0.00 0.03 -0.16 -0.04 3.95 3.78 3fehA1 SER 128 HB3 0.18 -0.04 0.01 -0.04 3.93 4.03 3fehA1 ALA 129 H 0.02 0.32 0.02 -0.55 8.40 8.21 3fehA1 ALA 129 HA 0.06 0.12 0.36 -0.75 4.34 4.12 3fehA1 ALA 129 HB3 0.04 0.04 0.15 -0.04 1.41 1.59 3fehA1 GLY 130 H 0.06 0.16 -0.35 -0.55 8.43 7.76 3fehA1 GLY 130 HA2 0.08 0.03 0.23 -0.51 4.01 3.85 3fehA1 GLY 130 HA3 0.10 0.11 0.50 -0.51 4.01 4.21 3fehA1 TYR 131 H 0.10 0.11 -0.47 -0.55 8.29 7.48 3fehA1 TYR 131 HA 0.02 0.33 0.72 -0.75 4.56 4.87 3fehA1 TYR 131 HB2 0.01 0.02 -0.09 -0.04 3.06 2.96 3fehA1 TYR 131 HB3 -0.00 -0.01 -0.00 -0.04 2.98 2.93 3fehA1 TYR 131 HD2 0.01 -0.04 -0.09 -0.04 7.15 6.99 3fehA1 TYR 131 HE2 0.03 -0.03 -0.10 -0.04 6.85 6.71 3fehA1 ARG 132 H -0.59 0.59 0.28 -0.55 8.46 8.19 3fehA1 ARG 132 HA -0.26 0.11 0.76 -0.75 4.34 4.19 3fehA1 ARG 132 HB2 -0.34 0.20 -0.06 -0.04 1.90 1.66 3fehA1 ARG 132 HB3 -0.49 -0.10 0.04 -0.04 1.80 1.21 3fehA1 ARG 132 HG2 -1.87 -0.08 -0.28 -0.04 1.67 -0.60 3fehA1 ARG 132 HG3 -0.65 0.01 0.05 -0.04 1.67 1.04 3fehA1 ARG 132 HD2 -0.50 0.29 -0.05 -0.04 3.22 2.92 3fehA1 ARG 132 HD3 -0.91 -0.05 -0.10 -0.04 3.22 2.12 3fehA1 GLU 133 H -0.16 0.26 0.22 -0.55 8.60 8.37 3fehA1 GLU 133 HA 0.30 0.30 0.83 -0.75 4.29 4.97 3fehA1 GLU 133 HB2 0.07 0.12 0.25 -0.04 2.09 2.49 3fehA1 GLU 133 HB3 -0.09 -0.05 -0.06 -0.04 1.99 1.74 3fehA1 GLU 133 HG2 0.10 -0.05 0.05 -0.04 2.34 2.41 3fehA1 GLU 133 HG3 0.09 -0.01 -0.17 -0.04 2.34 2.20 3fehA1 GLY 134 H 0.39 0.70 0.41 -0.55 8.43 9.39 3fehA1 GLY 134 HA2 0.25 0.02 0.31 -0.51 4.01 4.08 3fehA1 GLY 134 HA3 0.41 0.09 0.56 -0.51 4.01 4.56 3fehA1 PHE 135 H 0.48 0.12 0.18 -0.55 8.34 8.57 3fehA1 PHE 135 HA 0.09 0.32 0.82 -0.75 4.62 5.10 3fehA1 PHE 135 HB2 -0.01 -0.04 0.10 -0.04 3.15 3.15 3fehA1 PHE 135 HB3 -0.20 -0.01 -0.07 -0.04 3.06 2.74 3fehA1 PHE 135 HD2 -0.04 -0.03 -0.20 -0.04 7.28 6.96 3fehA1 PHE 135 HE2 -0.02 0.04 -0.09 -0.04 7.38 7.27 3fehA1 PHE 135 HZ -0.04 0.05 -0.06 -0.04 7.32 7.24 3fehA1 LEU 136 H 0.04 0.74 0.43 -0.55 8.37 9.04 3fehA1 LEU 136 HA -0.18 0.07 0.69 -0.75 4.35 4.18 3fehA1 LEU 136 HB2 -0.79 0.02 -0.06 -0.04 1.64 0.78 3fehA1 LEU 136 HB3 -0.42 0.06 0.03 -0.04 1.64 1.27 3fehA1 LEU 136 HG -0.35 -0.04 -0.69 -0.04 1.64 0.52 3fehA1 LEU 136 HD13 -1.96 -0.00 -0.18 -0.04 0.93 -1.25 3fehA1 LEU 136 HD23 0.00 -0.00 -0.13 -0.04 0.89 0.72 3fehA1 TRP 137 H -0.22 0.52 0.31 -0.55 7.97 8.03 3fehA1 TRP 137 HA -0.09 0.17 0.65 -0.75 4.62 4.59 3fehA1 TRP 137 HB2 -1.57 0.01 0.12 -0.04 3.23 1.76 3fehA1 TRP 137 HB3 -0.50 0.01 -0.13 -0.04 3.23 2.57 3fehA1 TRP 137 HD1 -0.49 -0.03 -0.02 -0.04 7.22 6.64 3fehA1 TRP 137 HE1 -0.13 -0.04 -0.04 -0.04 10.20 9.95 3fehA1 TRP 137 HE3 0.04 -0.01 -0.55 -0.04 7.59 7.03 3fehA1 TRP 137 HZ2 -0.03 0.00 -0.03 -0.04 7.44 7.34 3fehA1 TRP 137 HZ3 0.04 0.08 -0.03 -0.04 7.13 7.19 3fehA1 TRP 137 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 3fehA1 LYS 138 H 0.22 0.62 0.33 -0.55 8.42 9.03 3fehA1 LYS 138 HA 0.13 0.24 1.00 -0.75 4.32 4.93 3fehA1 LYS 138 HB2 0.09 -0.04 -0.09 -0.04 1.87 1.79 3fehA1 LYS 138 HB3 -0.01 -0.00 0.11 -0.04 1.79 1.85 3fehA1 LYS 138 HG2 -0.07 0.33 -0.19 -0.04 1.46 1.48 3fehA1 LYS 138 HG3 -0.06 -0.08 -0.03 -0.04 1.46 1.25 3fehA1 LYS 138 HD2 -0.72 -0.05 -0.09 -0.04 1.69 0.78 3fehA1 LYS 138 HD3 -0.33 -0.05 -0.09 -0.04 1.68 1.16 3fehA1 LYS 138 HE2 -0.18 -0.03 -0.02 -0.04 2.99 2.73 3fehA1 LYS 138 HE3 -0.38 -0.06 -0.07 -0.04 2.99 2.45 3fehA1 ARG 139 H -0.02 0.77 0.35 -0.55 8.46 9.01 3fehA1 ARG 139 HA -1.04 0.01 0.44 -0.75 4.34 2.99 3fehA1 ARG 139 HB2 -0.54 -0.04 0.09 -0.04 1.90 1.37 3fehA1 ARG 139 HB3 -0.07 -0.03 0.09 -0.04 1.80 1.75 3fehA1 ARG 139 HG2 -0.32 0.33 0.00 -0.04 1.67 1.64 3fehA1 ARG 139 HG3 -0.90 -0.06 -0.11 -0.04 1.67 0.55 3fehA1 ARG 139 HD2 -0.21 -0.00 -0.03 -0.04 3.22 2.93 3fehA1 ARG 139 HD3 -0.28 -0.02 -0.04 -0.04 3.22 2.84 3fehA1 GLY 140 H -0.24 0.56 0.27 -0.55 8.43 8.47 3fehA1 GLY 140 HA2 -0.04 -0.03 0.51 -0.51 4.01 3.94 3fehA1 GLY 140 HA3 -0.05 -0.12 0.38 -0.51 4.01 3.71 3fehA1 ARG 141 H 0.01 0.06 0.20 -0.55 8.46 8.18 3fehA1 ARG 141 HA 0.05 0.18 0.40 -0.75 4.34 4.22 3fehA1 ARG 141 HB2 0.06 0.02 0.17 -0.04 1.90 2.11 3fehA1 ARG 141 HB3 0.05 -0.11 0.14 -0.04 1.80 1.84 3fehA1 ASP 142 H 0.02 -0.02 -0.02 -0.55 8.40 7.83 3fehA1 ASP 142 HA 0.02 0.24 0.79 -0.75 4.63 4.93 3fehA1 ASP 142 HB2 0.02 -0.03 -0.00 -0.04 2.71 2.66 3fehA1 ASP 142 HB3 0.03 0.02 0.14 -0.04 2.70 2.85 3fehA1 ASN 143 H -0.02 0.09 -0.33 -0.55 8.53 7.72 3fehA1 ASN 143 HA -0.03 0.21 0.41 -0.75 4.76 4.60 3fehA1 ASN 143 HB2 -0.01 -0.07 0.18 -0.04 2.88 2.94 3fehA1 ASN 143 HB3 -0.00 0.09 -0.11 -0.04 2.79 2.73 3fehA1 ASN 143 HD21 0.01 0.04 -0.02 -0.04 7.03 7.01 3fehA1 ASN 143 HD22 0.01 0.04 -0.07 -0.04 7.74 7.68 3fehA1 GLY 144 H -0.03 0.13 0.12 -0.55 8.43 8.10 3fehA1 GLY 144 HA2 -0.12 0.19 0.29 -0.51 4.01 3.87 3fehA1 GLY 144 HA3 -0.03 0.02 0.30 -0.51 4.01 3.78 3fehA1 GLN 145 H -0.04 -0.01 -0.33 -0.55 8.47 7.54 3fehA1 GLN 145 HA 0.11 0.13 0.68 -0.75 4.36 4.52 3fehA1 GLN 145 HB2 0.03 -0.07 0.05 -0.04 2.15 2.12 3fehA1 GLN 145 HB3 0.08 0.11 -0.02 -0.04 2.02 2.15 3fehA1 PHE 146 H 0.34 0.13 0.19 -0.55 8.34 8.45 3fehA1 PHE 146 HA 0.14 0.37 0.80 -0.75 4.62 5.18 3fehA1 PHE 146 HB2 0.06 -0.04 0.02 -0.04 3.15 3.15 3fehA1 PHE 146 HB3 0.30 -0.08 -0.19 -0.04 3.06 3.05 3fehA1 PHE 146 HD2 0.07 -0.06 -0.35 -0.04 7.28 6.91 3fehA1 PHE 146 HE2 0.13 0.06 -0.17 -0.04 7.38 7.37 3fehA1 PHE 146 HZ 0.11 0.10 -0.12 -0.04 7.32 7.37 3fehA1 LEU 147 H 0.26 0.73 0.31 -0.55 8.37 9.13 3fehA1 LEU 147 HA 0.38 0.09 0.84 -0.75 4.35 4.91 3fehA1 LEU 147 HB2 0.08 0.05 0.05 -0.04 1.64 1.77 3fehA1 LEU 147 HB3 0.09 0.03 0.02 -0.04 1.64 1.74 3fehA1 LEU 147 HG 0.11 -0.01 -0.40 -0.04 1.64 1.30 3fehA1 LEU 147 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 3fehA1 LEU 147 HD23 0.14 0.03 -0.02 -0.04 0.89 0.99 3fehA1 SER 148 H -0.16 0.14 0.14 -0.55 8.46 8.03 3fehA1 SER 148 HA -0.75 0.18 0.56 -0.75 4.49 3.73 3fehA1 SER 148 HB2 -2.26 -0.03 0.02 -0.04 3.95 1.64 3fehA1 SER 148 HB3 -0.54 -0.00 0.14 -0.04 3.93 3.49 3fehA1 ARG 149 H -0.08 0.66 0.43 -0.55 8.46 8.92 3fehA1 ARG 149 HA 0.05 0.13 0.87 -0.75 4.34 4.63 3fehA1 ARG 149 HB2 0.05 -0.01 0.02 -0.04 1.90 1.92 3fehA1 ARG 149 HB3 -0.11 0.10 0.03 -0.04 1.80 1.77 3fehA1 ARG 149 HG2 0.01 0.02 -0.22 -0.04 1.67 1.44 3fehA1 ARG 149 HG3 -0.01 0.06 -0.46 -0.04 1.67 1.21 3fehA1 ARG 149 HD2 -0.20 -0.01 -0.07 -0.04 3.22 2.90 3fehA1 ARG 149 HD3 -0.03 0.07 -0.05 -0.04 3.22 3.16 3fehA1 LYS 150 H -0.17 0.21 0.14 -0.55 8.42 8.05 3fehA1 LYS 150 HA -0.78 0.09 0.60 -0.75 4.32 3.47 3fehA1 LYS 150 HB2 -0.95 -0.01 0.05 -0.04 1.87 0.91 3fehA1 LYS 150 HB3 -0.29 -0.01 0.12 -0.04 1.79 1.57 3fehA1 LYS 150 HG2 -0.19 0.06 -0.32 -0.04 1.46 0.96 3fehA1 LYS 150 HG3 -0.46 -0.05 -0.05 -0.04 1.46 0.86 3fehA1 LYS 150 HD2 -0.35 -0.00 -0.05 -0.04 1.69 1.25 3fehA1 LYS 150 HD3 -0.80 0.02 -0.11 -0.04 1.68 0.75 3fehA1 LYS 150 HE2 -0.19 0.01 -0.11 -0.04 2.99 2.66 3fehA1 LYS 150 HE3 -0.13 -0.04 -0.07 -0.04 2.99 2.71 3fehA1 PHE 151 H 0.08 0.76 0.49 -0.55 8.34 9.11 3fehA1 PHE 151 HA 0.04 0.27 1.04 -0.75 4.62 5.21 3fehA1 PHE 151 HB2 -0.55 0.02 0.09 -0.04 3.15 2.67 3fehA1 PHE 151 HB3 -0.48 -0.00 -0.01 -0.04 3.06 2.53 3fehA1 PHE 151 HD2 -0.27 0.06 -0.14 -0.04 7.28 6.88 3fehA1 PHE 151 HE2 -0.27 0.02 -0.15 -0.04 7.38 6.94 3fehA1 PHE 151 HZ -0.51 -0.01 -0.15 -0.04 7.32 6.61 3fehA1 VAL 152 H 0.17 0.76 0.34 -0.55 8.24 8.96 3fehA1 VAL 152 HA 0.21 0.27 0.99 -0.75 4.13 4.85 3fehA1 VAL 152 HB 0.22 -0.05 0.09 -0.04 2.12 2.34 3fehA1 VAL 152 HG13 -0.05 -0.01 -0.26 -0.04 0.97 0.60 3fehA1 VAL 152 HG23 0.17 -0.01 -0.18 -0.04 0.95 0.89 3fehA1 LEU 153 H 0.13 0.81 0.34 -0.55 8.37 9.10 3fehA1 LEU 153 HA 0.10 0.23 1.10 -0.75 4.35 5.03 3fehA1 LEU 153 HB2 0.37 -0.02 -0.00 -0.04 1.64 1.95 3fehA1 LEU 153 HB3 0.13 -0.02 0.13 -0.04 1.64 1.84 3fehA1 LEU 153 HG 0.04 -0.04 -0.48 -0.04 1.64 1.12 3fehA1 LEU 153 HD13 0.06 0.04 -0.22 -0.04 0.93 0.77 3fehA1 LEU 153 HD23 0.07 0.03 -0.28 -0.04 0.89 0.67 3fehA1 THR 154 H 0.05 0.73 0.21 -0.55 8.28 8.72 3fehA1 THR 154 HA 0.13 0.28 1.07 -0.75 4.39 5.11 3fehA1 THR 154 HB 0.26 0.05 -0.10 -0.04 4.32 4.49 3fehA1 THR 154 HG23 0.09 0.01 0.03 -0.04 1.22 1.30 3fehA1 GLU 155 H 0.10 0.80 0.30 -0.55 8.60 9.26 3fehA1 GLU 155 HA 0.06 0.03 0.44 -0.75 4.29 4.07 3fehA1 GLU 155 HB2 0.09 0.11 0.25 -0.04 2.09 2.50 3fehA1 GLU 155 HB3 0.09 0.04 0.05 -0.04 1.99 2.13 3fehA1 GLU 155 HG2 0.08 -0.02 0.06 -0.04 2.34 2.42 3fehA1 GLU 155 HG3 0.07 -0.01 0.03 -0.04 2.34 2.39 3fehA1 ARG 156 H 0.09 0.13 -0.10 -0.55 8.46 8.02 3fehA1 ARG 156 HA 0.04 0.10 0.31 -0.75 4.34 4.04 3fehA1 ARG 156 HB2 0.07 -0.05 0.03 -0.04 1.90 1.90 3fehA1 ARG 156 HB3 0.03 0.03 -0.01 -0.04 1.80 1.81 3fehA1 ARG 156 HG2 0.02 0.03 0.04 -0.04 1.67 1.73 3fehA1 ARG 156 HG3 0.05 0.00 0.07 -0.04 1.67 1.75 3fehA1 ARG 156 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 3fehA1 ARG 156 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.18 3fehA1 GLU 157 H 0.06 0.15 -0.42 -0.55 8.60 7.84 3fehA1 GLU 157 HA 0.02 0.20 0.83 -0.75 4.29 4.59 3fehA1 GLU 157 HB2 0.04 0.03 0.01 -0.04 2.09 2.13 3fehA1 GLU 157 HB3 0.01 -0.01 0.09 -0.04 1.99 2.04 3fehA1 GLU 157 HG2 0.03 0.06 -0.12 -0.04 2.34 2.27 3fehA1 GLU 157 HG3 0.06 -0.10 -0.12 -0.04 2.34 2.13 3fehA1 GLY 158 H 0.03 0.24 -0.28 -0.55 8.43 7.88 3fehA1 GLY 158 HA2 0.01 0.04 0.35 -0.51 4.01 3.90 3fehA1 GLY 158 HA3 -0.02 0.01 0.40 -0.51 4.01 3.89 3fehA1 ALA 159 H 0.01 0.39 -0.02 -0.55 8.40 8.24 3fehA1 ALA 159 HA -0.04 0.15 0.92 -0.75 4.34 4.62 3fehA1 ALA 159 HB3 -0.04 -0.00 -0.28 -0.04 1.41 1.04 3fehA1 LEU 160 H -0.05 0.69 0.31 -0.55 8.37 8.77 3fehA1 LEU 160 HA 0.05 0.25 1.05 -0.75 4.35 4.95 3fehA1 LEU 160 HB2 0.04 -0.01 0.03 -0.04 1.64 1.66 3fehA1 LEU 160 HB3 -0.05 -0.00 0.09 -0.04 1.64 1.64 3fehA1 LEU 160 HG 0.13 0.04 -0.28 -0.04 1.64 1.49 3fehA1 LEU 160 HD13 0.15 0.01 -0.21 -0.04 0.93 0.84 3fehA1 LEU 160 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 3fehA1 LYS 161 H 0.02 0.69 0.37 -0.55 8.42 8.95 3fehA1 LYS 161 HA -0.27 0.33 1.06 -0.75 4.32 4.69 3fehA1 LYS 161 HB2 -0.43 0.07 0.14 -0.04 1.87 1.62 3fehA1 LYS 161 HB3 -0.15 -0.05 -0.11 -0.04 1.79 1.43 3fehA1 TYR 162 H -0.69 0.34 0.30 -0.55 8.29 7.70 3fehA1 TYR 162 HA -0.45 0.28 0.51 -0.75 4.56 4.14 3fehA1 TYR 162 HB2 -0.94 0.04 0.14 -0.04 3.06 2.26 3fehA1 TYR 162 HB3 -2.25 -0.00 0.11 -0.04 2.98 0.80 3fehA1 TYR 162 HD2 -0.36 0.06 -0.22 -0.04 7.15 6.59 3fehA1 TYR 162 HE2 -0.13 0.01 -0.15 -0.04 6.85 6.53 3fehA1 PHE 163 H 0.01 0.48 0.28 -0.55 8.34 8.56 3fehA1 PHE 163 HA -0.16 -0.08 0.88 -0.75 4.62 4.52 3fehA1 PHE 163 HB2 -0.14 -0.04 0.09 -0.04 3.15 3.02 3fehA1 PHE 163 HB3 -0.08 0.13 0.05 -0.04 3.06 3.13 3fehA1 PHE 163 HD2 -0.13 0.13 -0.32 -0.04 7.28 6.93 3fehA1 PHE 163 HE2 -0.06 0.13 -0.26 -0.04 7.38 7.15 3fehA1 PHE 163 HZ -0.03 0.00 -0.11 -0.04 7.32 7.14 3fehA1 ASN 164 H 0.07 0.17 0.14 -0.55 8.53 8.36 3fehA1 ASN 164 HA 0.06 0.10 0.59 -0.75 4.76 4.75 3fehA1 ASN 164 HB2 0.05 -0.02 -0.01 -0.04 2.88 2.85 3fehA1 ASN 164 HB3 0.04 -0.01 -0.04 -0.04 2.79 2.73 3fehA1 ASN 164 HD21 -0.03 0.07 -0.02 -0.04 7.03 7.01 3fehA1 ASN 164 HD22 0.00 0.03 -0.01 -0.04 7.74 7.72 3fehA1 ARG 165 H 0.05 0.14 0.10 -0.55 8.46 8.20 3fehA1 ARG 165 HA 0.07 0.16 0.66 -0.75 4.34 4.48 3fehA1 ARG 165 HB2 0.04 -0.05 0.22 -0.04 1.90 2.08 3fehA1 ARG 165 HB3 0.04 0.00 0.21 -0.04 1.80 2.01 3fehA1 ARG 165 HG2 0.05 0.16 0.14 -0.04 1.67 1.98 3fehA1 ARG 165 HG3 0.04 -0.05 0.04 -0.04 1.67 1.67 3fehA1 ARG 165 HD2 0.02 0.04 0.04 -0.04 3.22 3.28 3fehA1 ARG 165 HD3 0.05 -0.06 0.05 -0.04 3.22 3.22 3fehA1 ASN 166 H 0.06 0.67 -0.34 -0.55 8.53 8.36 3fehA1 ASN 166 HA 0.03 0.12 0.37 -0.75 4.76 4.52 3fehA1 ASN 166 HB2 0.03 -0.16 0.19 -0.04 2.88 2.89 3fehA1 ASN 166 HB3 0.03 0.17 -0.08 -0.04 2.79 2.87 3fehA1 ASN 166 HD21 0.02 0.04 -0.08 -0.04 7.03 6.97 3fehA1 ASN 166 HD22 0.02 0.07 -0.12 -0.04 7.74 7.67 3fehA1 ASP 167 H 0.02 0.11 0.13 -0.55 8.40 8.11 3fehA1 ASP 167 HA 0.01 0.17 0.36 -0.75 4.63 4.41 3fehA1 ALA 168 H 0.03 -0.08 -0.19 -0.55 8.40 7.62 3fehA1 ALA 168 HA 0.03 -0.03 0.25 -0.75 4.34 3.83 3fehA1 ALA 168 HB3 0.04 -0.01 0.04 -0.04 1.41 1.44 3fehA1 LYS 169 H 0.04 0.05 0.17 -0.55 8.42 8.12 3fehA1 LYS 169 HA 0.06 0.19 0.55 -0.75 4.32 4.37 3fehA1 GLU 170 H 0.07 -0.06 -0.12 -0.55 8.60 7.94 3fehA1 GLU 170 HA 0.04 0.22 0.61 -0.75 4.29 4.40 3fehA1 PRO 171 HA -0.90 0.01 0.29 -0.51 4.44 3.33 3fehA1 PRO 171 HB2 -0.65 0.06 -0.09 -0.04 2.28 1.56 3fehA1 PRO 171 HB3 -1.09 0.00 -0.00 -0.04 2.02 0.88 3fehA1 PRO 171 HG2 -0.27 0.00 -0.11 -0.04 2.03 1.60 3fehA1 PRO 171 HG3 -0.27 0.03 -0.04 -0.04 2.03 1.71 3fehA1 PRO 171 HD2 -0.12 0.04 0.13 -0.04 3.68 3.69 3fehA1 PRO 171 HD3 -0.12 0.18 0.17 -0.04 3.65 3.85 3fehA1 LYS 172 H -0.58 0.49 0.50 -0.55 8.42 8.27 3fehA1 LYS 172 HA -0.22 0.06 0.53 -0.75 4.32 3.93 3fehA1 LYS 172 HB2 -0.19 -0.15 -0.12 -0.04 1.87 1.36 3fehA1 LYS 172 HB3 -0.66 0.02 -0.15 -0.04 1.79 0.95 3fehA1 LYS 172 HG2 -0.08 0.03 -0.07 -0.04 1.46 1.29 3fehA1 LYS 172 HG3 -0.07 -0.03 0.01 -0.04 1.46 1.34 3fehA1 LYS 172 HD2 0.06 -0.10 -0.10 -0.04 1.69 1.51 3fehA1 LYS 172 HD3 0.28 0.06 -0.17 -0.04 1.68 1.81 3fehA1 LYS 172 HE2 0.06 0.02 -0.03 -0.04 2.99 3.00 3fehA1 LYS 172 HE3 0.05 -0.05 -0.01 -0.04 2.99 2.94 3fehA1 ALA 173 H -0.92 0.33 0.15 -0.55 8.40 7.42 3fehA1 ALA 173 HA -0.32 0.14 0.54 -0.75 4.34 3.95 3fehA1 ALA 173 HB3 -0.52 0.02 -0.10 -0.04 1.41 0.77 3fehA1 VAL 174 H -0.19 0.24 0.10 -0.55 8.24 7.85 3fehA1 VAL 174 HA -0.22 0.23 1.00 -0.75 4.13 4.39 3fehA1 VAL 174 HB -0.11 -0.02 0.10 -0.04 2.12 2.04 3fehA1 VAL 174 HG13 -0.08 -0.00 -0.22 -0.04 0.97 0.62 3fehA1 VAL 174 HG23 -0.19 0.00 -0.18 -0.04 0.95 0.54 3fehA1 MET 175 H -0.17 0.92 0.27 -0.55 8.47 8.95 3fehA1 MET 175 HA -0.16 0.10 0.87 -0.75 4.52 4.59 3fehA1 MET 175 HB2 -0.26 0.01 0.14 -0.04 2.15 2.00 3fehA1 MET 175 HB3 -0.52 0.02 -0.09 -0.04 2.03 1.40 3fehA1 MET 175 HG2 -1.69 0.03 -0.21 -0.04 2.63 0.71 3fehA1 MET 175 HG3 -0.40 -0.09 -0.46 -0.04 2.56 1.57 3fehA1 MET 175 HE3 0.08 -0.00 -0.20 -0.04 2.10 1.94 3fehA1 LYS 176 H 0.03 0.17 0.16 -0.55 8.42 8.22 3fehA1 LYS 176 HA -0.05 0.26 0.59 -0.75 4.32 4.36 3fehA1 LYS 176 HB2 0.01 -0.02 0.18 -0.04 1.87 2.00 3fehA1 LYS 176 HB3 -0.07 -0.03 0.15 -0.04 1.79 1.79 3fehA1 LYS 176 HG2 -0.03 0.02 -0.07 -0.04 1.46 1.34 3fehA1 LYS 176 HG3 0.00 -0.00 0.06 -0.04 1.46 1.48 3fehA1 LYS 176 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 3fehA1 LYS 176 HD3 -0.02 -0.04 0.05 -0.04 1.68 1.63 3fehA1 LYS 176 HE2 -0.06 -0.03 0.11 -0.04 2.99 2.98 3fehA1 LYS 176 HE3 -0.04 0.11 0.01 -0.04 2.99 3.04 3fehA1 ILE 177 H -0.11 0.69 0.38 -0.55 8.25 8.67 3fehA1 ILE 177 HA -0.07 0.06 0.27 -0.75 4.18 3.68 3fehA1 ILE 177 HB -0.05 -0.04 -0.13 -0.04 1.89 1.63 3fehA1 ILE 177 HG12 -0.00 -0.02 -0.33 -0.04 1.49 1.09 3fehA1 ILE 177 HG13 -0.06 0.08 -0.04 -0.04 1.21 1.15 3fehA1 ILE 177 HG23 -0.21 0.04 -0.03 -0.04 0.93 0.69 3fehA1 ILE 177 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.82 3fehA1 GLU 178 H -0.32 0.04 -0.17 -0.55 8.60 7.60 3fehA1 GLU 178 HA -1.26 0.12 0.21 -0.75 4.29 2.60 3fehA1 GLU 178 HB2 -0.47 -0.07 0.06 -0.04 2.09 1.56 3fehA1 GLU 178 HB3 -0.72 0.05 0.03 -0.04 1.99 1.31 3fehA1 GLU 178 HG2 -0.26 0.02 0.04 -0.04 2.34 2.10 3fehA1 GLU 178 HG3 -1.15 0.06 0.05 -0.04 2.34 1.25 3fehA1 HIS 179 H -0.11 0.10 -0.33 -0.55 8.41 7.53 3fehA1 HIS 179 HA 0.05 0.33 0.90 -0.75 4.63 5.15 3fehA1 HIS 179 HB2 0.04 -0.15 0.09 -0.04 3.26 3.21 3fehA1 HIS 179 HB3 0.06 -0.01 0.16 -0.04 3.20 3.36 3fehA1 HIS 179 HD2 0.09 0.12 -0.00 -0.04 6.97 7.13 3fehA1 HIS 179 HE1 0.03 -0.02 -0.06 -0.04 7.75 7.65 3fehA1 LEU 180 H 0.01 0.36 -0.17 -0.55 8.37 8.02 3fehA1 LEU 180 HA 0.15 0.16 0.76 -0.75 4.35 4.66 3fehA1 LEU 180 HB2 0.03 0.07 -0.01 -0.04 1.64 1.69 3fehA1 LEU 180 HB3 0.01 0.09 0.14 -0.04 1.64 1.85 3fehA1 LEU 180 HG 0.05 -0.04 -0.17 -0.04 1.64 1.44 3fehA1 LEU 180 HD13 -0.03 -0.03 -0.17 -0.04 0.93 0.66 3fehA1 LEU 180 HD23 0.03 -0.01 -0.32 -0.04 0.89 0.55 3fehA1 ASN 181 H 0.13 0.88 0.42 -0.55 8.53 9.41 3fehA1 ASN 181 HA 0.06 0.24 0.89 -0.75 4.76 5.20 3fehA1 ASN 181 HB2 0.10 0.08 -0.04 -0.04 2.88 2.98 3fehA1 ASN 181 HB3 0.13 -0.07 0.17 -0.04 2.79 2.98 3fehA1 ASN 181 HD21 -0.36 0.51 0.01 -0.04 7.03 7.14 3fehA1 ASN 181 HD22 -0.02 -0.09 -0.07 -0.04 7.74 7.52 3fehA1 ALA 182 H 0.05 0.29 0.11 -0.55 8.40 8.31 3fehA1 ALA 182 HA 0.00 0.37 1.02 -0.75 4.34 4.98 3fehA1 ALA 182 HB3 0.07 -0.02 -0.00 -0.04 1.41 1.42 3fehA1 THR 183 H -0.06 0.59 0.32 -0.55 8.28 8.58 3fehA1 THR 183 HA -0.15 0.12 0.76 -0.75 4.39 4.37 3fehA1 THR 183 HB -0.08 -0.00 0.02 -0.04 4.32 4.22 3fehA1 THR 183 HG23 -0.21 0.03 -0.40 -0.04 1.22 0.59 3fehA1 PHE 184 H -0.18 0.13 0.12 -0.55 8.34 7.86 3fehA1 PHE 184 HA -0.11 0.13 0.89 -0.75 4.62 4.78 3fehA1 PHE 184 HB2 -0.28 -0.03 0.18 -0.04 3.15 2.97 3fehA1 PHE 184 HB3 -0.12 -0.04 0.04 -0.04 3.06 2.90 3fehA1 PHE 184 HD2 -0.54 0.09 -0.15 -0.04 7.28 6.64 3fehA1 PHE 184 HE2 -0.47 0.06 -0.17 -0.04 7.38 6.76 3fehA1 PHE 184 HZ -0.04 -0.00 -0.33 -0.04 7.32 6.91 3fehA1 GLN 185 H 0.12 0.63 0.23 -0.55 8.47 8.90 3fehA1 GLN 185 HA 0.10 0.16 0.77 -0.75 4.36 4.64 3fehA1 GLN 185 HB2 0.14 0.02 0.06 -0.04 2.15 2.33 3fehA1 GLN 185 HB3 0.11 -0.12 0.09 -0.04 2.02 2.06 3fehA1 GLN 185 HG2 0.11 0.05 -0.59 -0.04 2.40 1.92 3fehA1 GLN 185 HG3 0.20 0.04 -0.09 -0.04 2.39 2.50 3fehA1 GLN 185 HE21 0.25 -0.05 -0.02 -0.04 6.97 7.10 3fehA1 GLN 185 HE22 0.19 -0.00 -0.15 -0.04 7.69 7.69 3fehA1 PRO 186 HA 0.09 0.18 0.30 -0.51 4.44 4.49 3fehA1 PRO 186 HB2 0.01 -0.00 -0.05 -0.04 2.28 2.19 3fehA1 PRO 186 HB3 0.08 0.06 0.07 -0.04 2.02 2.19 3fehA1 PRO 186 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 3fehA1 PRO 186 HG3 0.03 -0.01 0.08 -0.04 2.03 2.09 3fehA1 PRO 186 HD2 0.08 0.18 0.00 -0.04 3.68 3.90 3fehA1 PRO 186 HD3 0.15 0.12 -0.11 -0.04 3.65 3.78 3fehA1 ALA 187 H 0.04 0.14 -0.11 -0.55 8.40 7.92 3fehA1 ALA 187 HA -0.01 0.08 0.31 -0.75 4.34 3.97 3fehA1 ALA 187 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 3fehA1 LYS 188 H 0.03 0.04 -0.25 -0.55 8.42 7.68 3fehA1 LYS 188 HA -0.09 0.06 0.28 -0.75 4.32 3.81 3fehA1 LYS 188 HB2 -0.01 -0.05 0.01 -0.04 1.87 1.78 3fehA1 LYS 188 HB3 0.01 0.05 0.02 -0.04 1.79 1.82 3fehA1 LYS 188 HG2 -0.29 0.05 -0.41 -0.04 1.46 0.77 3fehA1 LYS 188 HG3 -0.35 -0.08 -0.09 -0.04 1.46 0.90 3fehA1 LYS 188 HD2 0.04 -0.01 -0.11 -0.04 1.69 1.57 3fehA1 LYS 188 HD3 -0.21 0.19 -0.14 -0.04 1.68 1.48 3fehA1 LYS 188 HE2 -0.03 -0.06 -0.06 -0.04 2.99 2.79 3fehA1 LYS 188 HE3 0.12 -0.06 -0.05 -0.04 2.99 2.96 3fehA1 ILE 189 H 0.02 0.41 -0.22 -0.55 8.25 7.91 3fehA1 ILE 189 HA -0.08 0.12 0.38 -0.75 4.18 3.84 3fehA1 ILE 189 HB 0.12 -0.03 -0.02 -0.04 1.89 1.91 3fehA1 ILE 189 HG12 0.16 0.03 -0.13 -0.04 1.49 1.51 3fehA1 ILE 189 HG13 0.10 0.01 -0.11 -0.04 1.21 1.17 3fehA1 ILE 189 HG23 0.29 -0.01 -0.22 -0.04 0.93 0.95 3fehA1 ILE 189 HD13 0.26 -0.00 -0.43 -0.04 0.88 0.66 3fehA1 GLY 190 H -0.00 0.41 -0.25 -0.55 8.43 8.03 3fehA1 GLY 190 HA2 -0.04 0.05 0.26 -0.51 4.01 3.77 3fehA1 GLY 190 HA3 -0.02 0.06 0.40 -0.51 4.01 3.94 3fehA1 HIS 191 H 0.01 0.19 -0.07 -0.55 8.41 8.00 3fehA1 HIS 191 HA -0.29 0.22 0.51 -0.75 4.63 4.32 3fehA1 HIS 191 HB2 -0.62 0.18 -0.20 -0.04 3.26 2.58 3fehA1 HIS 191 HB3 -0.39 -0.08 -0.12 -0.04 3.20 2.57 3fehA1 HIS 191 HD2 -0.89 0.08 -0.02 -0.04 6.97 6.09 3fehA1 HIS 191 HE1 -0.58 0.10 -0.08 -0.04 7.75 7.15 3fehA1 PRO 192 HA -0.05 0.05 0.37 -0.51 4.44 4.30 3fehA1 PRO 192 HB2 -0.13 0.01 -0.00 -0.04 2.28 2.12 3fehA1 PRO 192 HB3 -0.16 0.03 0.10 -0.04 2.02 1.95 3fehA1 PRO 192 HG2 -0.82 0.06 0.04 -0.04 2.03 1.27 3fehA1 PRO 192 HG3 -0.42 0.08 0.05 -0.04 2.03 1.70 3fehA1 PRO 192 HD2 -1.73 0.15 0.18 -0.04 3.68 2.24 3fehA1 PRO 192 HD3 -0.50 0.21 0.06 -0.04 3.65 3.39 3fehA1 HIS 193 H 0.50 0.09 -0.58 -0.55 8.41 7.88 3fehA1 HIS 193 HA 0.16 0.15 0.76 -0.75 4.63 4.95 3fehA1 HIS 193 HB2 0.29 0.03 -0.02 -0.04 3.26 3.53 3fehA1 HIS 193 HB3 0.28 -0.07 0.14 -0.04 3.20 3.51 3fehA1 HIS 193 HD2 0.03 0.13 -0.57 -0.04 6.97 6.51 3fehA1 HIS 193 HE1 0.12 0.09 0.05 -0.04 7.75 7.97 3fehA1 GLY 194 H 0.25 0.38 -0.29 -0.55 8.43 8.22 3fehA1 GLY 194 HA2 0.24 0.19 0.37 -0.51 4.01 4.31 3fehA1 GLY 194 HA3 0.19 0.01 0.17 -0.51 4.01 3.88 3fehA1 LEU 195 H 0.11 0.90 0.46 -0.55 8.37 9.29 3fehA1 LEU 195 HA -0.30 0.04 0.94 -0.75 4.35 4.28 3fehA1 LEU 195 HB2 -0.39 -0.02 -0.04 -0.04 1.64 1.14 3fehA1 LEU 195 HB3 -0.17 -0.02 0.05 -0.04 1.64 1.46 3fehA1 LEU 195 HG -0.27 0.10 -0.39 -0.04 1.64 1.05 3fehA1 LEU 195 HD13 -1.14 0.01 -0.31 -0.04 0.93 -0.55 3fehA1 LEU 195 HD23 -0.15 -0.01 -0.18 -0.04 0.89 0.51 3fehA1 GLN 196 H -0.08 0.61 0.34 -0.55 8.47 8.79 3fehA1 GLN 196 HA -0.09 0.26 1.01 -0.75 4.36 4.79 3fehA1 GLN 196 HB2 0.23 -0.07 0.05 -0.04 2.15 2.33 3fehA1 GLN 196 HB3 0.10 0.01 0.17 -0.04 2.02 2.26 3fehA1 GLN 196 HG2 0.04 -0.01 -0.24 -0.04 2.40 2.16 3fehA1 GLN 196 HG3 -0.24 0.12 -0.01 -0.04 2.39 2.22 3fehA1 GLN 196 HE21 -0.00 -0.04 -0.10 -0.04 6.97 6.79 3fehA1 GLN 196 HE22 0.12 0.02 -0.12 -0.04 7.69 7.68 3fehA1 VAL 197 H -0.20 0.60 0.27 -0.55 8.24 8.36 3fehA1 VAL 197 HA -0.01 0.22 0.84 -0.75 4.13 4.43 3fehA1 VAL 197 HB -0.08 -0.07 0.05 -0.04 2.12 1.98 3fehA1 VAL 197 HG13 -0.00 -0.00 -0.29 -0.04 0.97 0.63 3fehA1 VAL 197 HG23 -0.11 -0.01 -0.27 -0.04 0.95 0.52 3fehA1 THR 198 H 0.10 0.60 0.22 -0.55 8.28 8.66 3fehA1 THR 198 HA 0.12 0.37 1.19 -0.75 4.39 5.32 3fehA1 THR 198 HB 0.20 0.05 0.16 -0.04 4.32 4.69 3fehA1 THR 198 HG23 0.12 0.01 -0.13 -0.04 1.22 1.18 3fehA1 TYR 199 H -0.10 0.69 0.43 -0.55 8.29 8.76 3fehA1 TYR 199 HA 0.07 0.42 0.79 -0.75 4.56 5.10 3fehA1 TYR 199 HB2 0.04 -0.03 -0.05 -0.04 3.06 2.98 3fehA1 TYR 199 HB3 0.03 0.01 -0.34 -0.04 2.98 2.64 3fehA1 TYR 199 HD2 0.01 0.02 -0.26 -0.04 7.15 6.88 3fehA1 TYR 199 HE2 -0.00 0.02 -0.25 -0.04 6.85 6.57 3fehA1 LEU 200 H 0.21 0.17 0.08 -0.55 8.37 8.29 3fehA1 LEU 200 HA -0.07 0.00 0.79 -0.75 4.35 4.32 3fehA1 LEU 200 HB2 0.02 0.00 -0.00 -0.04 1.64 1.62 3fehA1 LEU 200 HB3 0.15 0.00 0.11 -0.04 1.64 1.86 3fehA1 LEU 200 HG -0.07 0.04 -0.21 -0.04 1.64 1.36 3fehA1 LEU 200 HD13 -0.23 -0.01 -0.07 -0.04 0.93 0.57 3fehA1 LEU 200 HD23 0.00 0.01 -0.23 -0.04 0.89 0.63 3fehA1 LYS 201 H -0.08 0.97 0.30 -0.55 8.42 9.06 3fehA1 LYS 201 HA 0.05 0.06 0.76 -0.75 4.32 4.44 3fehA1 LYS 201 HB2 0.17 0.02 -0.10 -0.04 1.87 1.92 3fehA1 LYS 201 HB3 -0.03 0.06 0.09 -0.04 1.79 1.87 3fehA1 LYS 201 HG2 0.02 -0.01 -0.13 -0.04 1.46 1.30 3fehA1 LYS 201 HG3 0.08 0.04 0.08 -0.04 1.46 1.61 3fehA1 LYS 201 HD2 0.15 0.01 -0.02 -0.04 1.69 1.78 3fehA1 LYS 201 HD3 0.03 0.01 -0.05 -0.04 1.68 1.63 3fehA1 LYS 201 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3fehA1 LYS 201 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 3fehA1 ASP 202 H 0.01 0.17 0.12 -0.55 8.40 8.15 3fehA1 ASP 202 HA -0.01 0.04 0.34 -0.75 4.63 4.25 3fehA1 ASP 202 HB2 -0.03 0.20 -0.17 -0.04 2.71 2.67 3fehA1 ASP 202 HB3 -0.03 0.03 0.20 -0.04 2.70 2.86 3fehA1 ASN 203 H -0.01 0.01 -0.14 -0.55 8.53 7.84 3fehA1 ASN 203 HA -0.03 -0.02 0.18 -0.75 4.76 4.14 3fehA1 ASN 203 HB2 -0.02 -0.07 -0.21 -0.04 2.88 2.54 3fehA1 ASN 203 HB3 -0.03 0.11 0.12 -0.04 2.79 2.96 3fehA1 ASN 203 HD21 -0.03 0.03 -0.01 -0.04 7.03 6.97 3fehA1 ASN 203 HD22 -0.02 -0.06 0.00 -0.04 7.74 7.62 3fehA1 SER 204 H -0.04 0.27 -0.62 -0.55 8.46 7.51 3fehA1 SER 204 HA -0.05 0.13 0.57 -0.75 4.49 4.38 3fehA1 SER 204 HB2 -0.03 0.01 0.12 -0.04 3.95 4.01 3fehA1 SER 204 HB3 -0.05 0.08 -0.04 -0.04 3.93 3.88 3fehA1 THR 205 H -0.04 0.17 0.15 -0.55 8.28 8.00 3fehA1 THR 205 HA -0.10 0.22 0.81 -0.75 4.39 4.56 3fehA1 THR 205 HB -0.01 -0.06 0.13 -0.04 4.32 4.34 3fehA1 THR 205 HG23 0.10 0.01 -0.18 -0.04 1.22 1.11 3fehA1 ARG 206 H -0.33 0.79 0.49 -0.55 8.46 8.85 3fehA1 ARG 206 HA -0.03 0.22 1.04 -0.75 4.34 4.81 3fehA1 ARG 206 HB2 -1.44 -0.09 0.01 -0.04 1.90 0.34 3fehA1 ARG 206 HB3 -0.19 0.09 0.09 -0.04 1.80 1.75 3fehA1 ARG 206 HG2 -0.23 -0.06 -0.41 -0.04 1.67 0.92 3fehA1 ARG 206 HG3 -0.26 -0.07 -0.07 -0.04 1.67 1.23 3fehA1 ARG 206 HD2 0.06 0.17 0.08 -0.04 3.22 3.49 3fehA1 ARG 206 HD3 -0.02 -0.02 -0.14 -0.04 3.22 3.00 3fehA1 ASN 207 H -0.02 0.60 0.25 -0.55 8.53 8.81 3fehA1 ASN 207 HA -0.09 0.25 1.10 -0.75 4.76 5.27 3fehA1 ASN 207 HB2 -0.18 0.12 -0.01 -0.04 2.88 2.76 3fehA1 ASN 207 HB3 -0.70 -0.01 -0.08 -0.04 2.79 1.96 3fehA1 ASN 207 HD21 -0.67 -0.13 -0.26 -0.04 7.03 5.93 3fehA1 ASN 207 HD22 -0.16 0.60 -0.11 -0.04 7.74 8.02 3fehA1 ILE 208 H -0.18 0.64 0.36 -0.55 8.25 8.52 3fehA1 ILE 208 HA -0.27 0.21 0.54 -0.75 4.18 3.91 3fehA1 ILE 208 HB -0.10 -0.04 0.08 -0.04 1.89 1.79 3fehA1 ILE 208 HG12 -0.05 0.08 0.02 -0.04 1.49 1.50 3fehA1 ILE 208 HG13 -0.15 -0.06 -0.23 -0.04 1.21 0.73 3fehA1 ILE 208 HG23 0.11 0.01 -0.13 -0.04 0.93 0.88 3fehA1 ILE 208 HD13 0.04 -0.01 -0.16 -0.04 0.88 0.71 3fehA1 PHE 209 H -0.04 0.25 0.13 -0.55 8.34 8.13 3fehA1 PHE 209 HA 0.01 0.24 0.93 -0.75 4.62 5.05 3fehA1 PHE 209 HB2 -0.01 -0.03 0.11 -0.04 3.15 3.18 3fehA1 PHE 209 HB3 0.09 -0.02 -0.03 -0.04 3.06 3.06 3fehA1 PHE 209 HD2 -0.04 -0.01 -0.11 -0.04 7.28 7.07 3fehA1 PHE 209 HE2 -0.11 0.08 -0.23 -0.04 7.38 7.08 3fehA1 PHE 209 HZ -0.23 0.14 -0.12 -0.04 7.32 7.07 3fehA1 ILE 210 H 0.09 0.72 0.33 -0.55 8.25 8.84 3fehA1 ILE 210 HA 0.14 0.35 1.13 -0.75 4.18 5.04 3fehA1 ILE 210 HB -0.38 -0.01 -0.02 -0.04 1.89 1.44 3fehA1 ILE 210 HG12 -0.17 0.21 0.03 -0.04 1.49 1.52 3fehA1 ILE 210 HG13 -0.22 -0.08 -0.22 -0.04 1.21 0.65 3fehA1 ILE 210 HG23 -0.27 -0.03 -0.29 -0.04 0.93 0.29 3fehA1 ILE 210 HD13 -0.57 -0.01 -0.19 -0.04 0.88 0.07 3fehA1 TYR 211 H -0.18 0.70 0.38 -0.55 8.29 8.64 3fehA1 TYR 211 HA 0.05 0.17 0.38 -0.75 4.56 4.40 3fehA1 TYR 211 HB2 -0.08 -0.03 -0.15 -0.04 3.06 2.76 3fehA1 TYR 211 HB3 -0.07 0.04 -0.30 -0.04 2.98 2.60 3fehA1 TYR 211 HD2 -0.39 0.02 -0.51 -0.04 7.15 6.23 3fehA1 TYR 211 HE2 -1.29 0.01 -0.19 -0.04 6.85 5.35 3fehA1 HIS 212 H 0.41 0.29 0.14 -0.55 8.41 8.71 3fehA1 HIS 212 HA 0.26 0.13 0.74 -0.75 4.63 5.01 3fehA1 HIS 212 HB2 0.20 0.09 -0.01 -0.04 3.26 3.50 3fehA1 HIS 212 HB3 0.26 0.04 0.02 -0.04 3.20 3.48 3fehA1 HIS 212 HD2 0.21 0.31 0.13 -0.04 6.97 7.58 3fehA1 HIS 212 HE1 0.17 0.04 0.06 -0.04 7.75 7.97 3fehA1 GLU 213 H 0.01 0.19 0.09 -0.55 8.60 8.34 3fehA1 GLU 213 HA 0.31 0.09 0.41 -0.75 4.29 4.34 3fehA1 GLU 213 HB2 0.18 0.04 0.03 -0.04 2.09 2.30 3fehA1 GLU 213 HB3 0.17 0.04 0.10 -0.04 1.99 2.26 3fehA1 GLU 213 HG2 -0.04 0.02 0.08 -0.04 2.34 2.37 3fehA1 GLU 213 HG3 0.39 -0.12 0.02 -0.04 2.34 2.59 3fehA1 ASP 214 H 1.08 0.06 -0.18 -0.55 8.40 8.81 3fehA1 ASP 214 HA 0.27 0.17 0.66 -0.75 4.63 4.97 3fehA1 ASP 214 HB2 0.29 0.10 0.06 -0.04 2.71 3.12 3fehA1 ASP 214 HB3 0.11 -0.05 0.13 -0.04 2.70 2.84 3fehA1 GLY 215 H 0.08 0.25 0.17 -0.55 8.43 8.39 3fehA1 GLY 215 HA2 -0.57 0.10 0.29 -0.51 4.01 3.31 3fehA1 GLY 215 HA3 -0.21 0.10 0.32 -0.51 4.01 3.72 3fehA1 LYS 216 H 0.02 0.09 -0.17 -0.55 8.42 7.81 3fehA1 LYS 216 HA 0.06 0.12 0.34 -0.75 4.32 4.09 3fehA1 LYS 216 HB2 0.04 0.03 0.07 -0.04 1.87 1.97 3fehA1 LYS 216 HB3 0.03 -0.04 0.05 -0.04 1.79 1.80 3fehA1 LYS 216 HG2 0.06 -0.00 -0.23 -0.04 1.46 1.25 3fehA1 LYS 216 HG3 0.08 0.05 0.02 -0.04 1.46 1.56 3fehA1 LYS 216 HD2 0.03 0.03 -0.01 -0.04 1.69 1.69 3fehA1 LYS 216 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.59 3fehA1 GLU 217 H -0.00 0.11 -0.30 -0.55 8.60 7.86 3fehA1 GLU 217 HA -0.03 0.12 0.26 -0.75 4.29 3.88 3fehA1 GLU 217 HB2 -0.57 0.02 0.11 -0.04 2.09 1.62 3fehA1 GLU 217 HB3 -0.32 0.07 -0.00 -0.04 1.99 1.70 3fehA1 GLU 217 HG2 -0.12 -0.10 0.03 -0.04 2.34 2.11 3fehA1 GLU 217 HG3 -0.36 0.03 0.04 -0.04 2.34 2.00 3fehA1 ILE 218 H 0.13 0.37 -0.14 -0.55 8.25 8.05 3fehA1 ILE 218 HA 0.40 0.07 0.37 -0.75 4.18 4.27 3fehA1 ILE 218 HB 0.31 -0.10 0.10 -0.04 1.89 2.16 3fehA1 ILE 218 HG12 0.36 0.30 0.04 -0.04 1.49 2.16 3fehA1 ILE 218 HG13 0.31 -0.03 -0.08 -0.04 1.21 1.37 3fehA1 ILE 218 HG23 0.16 0.02 -0.01 -0.04 0.93 1.05 3fehA1 ILE 218 HD13 0.07 -0.03 -0.11 -0.04 0.88 0.76 3fehA1 VAL 219 H 0.15 0.41 -0.26 -0.55 8.24 7.99 3fehA1 VAL 219 HA 0.40 0.02 0.36 -0.75 4.13 4.15 3fehA1 VAL 219 HB 0.11 0.09 0.13 -0.04 2.12 2.41 3fehA1 VAL 219 HG13 0.18 0.00 -0.09 -0.04 0.97 1.03 3fehA1 VAL 219 HG23 -0.06 -0.01 -0.05 -0.04 0.95 0.80 3fehA1 ASP 220 H 0.15 0.52 -0.20 -0.55 8.40 8.32 3fehA1 ASP 220 HA 0.15 0.04 0.41 -0.75 4.63 4.48 3fehA1 ASP 220 HB2 0.00 0.10 0.12 -0.04 2.71 2.89 3fehA1 ASP 220 HB3 -0.01 -0.01 -0.13 -0.04 2.70 2.52 3fehA1 TRP 221 H 0.28 0.38 -0.33 -0.55 7.97 7.76 3fehA1 TRP 221 HA 0.04 0.05 0.40 -0.75 4.62 4.36 3fehA1 TRP 221 HB2 0.05 0.12 0.14 -0.04 3.23 3.51 3fehA1 TRP 221 HB3 -0.01 -0.03 -0.11 -0.04 3.23 3.05 3fehA1 TRP 221 HD1 -0.00 -0.01 -0.22 -0.04 7.22 6.95 3fehA1 TRP 221 HE1 0.02 -0.03 -0.21 -0.04 10.20 9.95 3fehA1 TRP 221 HE3 -0.02 -0.02 -0.08 -0.04 7.59 7.44 3fehA1 TRP 221 HZ2 0.03 -0.04 -0.28 -0.04 7.44 7.10 3fehA1 TRP 221 HZ3 -0.01 -0.04 -0.16 -0.04 7.13 6.89 3fehA1 TRP 221 HH2 0.01 0.12 -0.41 -0.04 7.19 6.88 3fehA1 PHE 222 H 0.41 0.40 -0.27 -0.55 8.34 8.32 3fehA1 PHE 222 HA 0.02 0.02 0.23 -0.75 4.62 4.14 3fehA1 PHE 222 HB2 0.11 0.00 0.04 -0.04 3.15 3.26 3fehA1 PHE 222 HB3 0.16 0.12 0.17 -0.04 3.06 3.48 3fehA1 PHE 222 HD2 -0.02 -0.01 -0.06 -0.04 7.28 7.15 3fehA1 PHE 222 HE2 -0.20 0.18 -0.05 -0.04 7.38 7.27 3fehA1 PHE 222 HZ -0.47 0.03 -0.04 -0.04 7.32 6.80 3fehA1 ASN 223 H 0.07 0.60 -0.09 -0.55 8.53 8.57 3fehA1 ASN 223 HA -0.35 0.08 0.59 -0.75 4.76 4.32 3fehA1 ASN 223 HB2 -0.28 0.09 0.12 -0.04 2.88 2.77 3fehA1 ASN 223 HB3 -0.23 0.01 0.02 -0.04 2.79 2.55 3fehA1 ASN 223 HD21 -0.44 -0.01 0.02 -0.04 7.03 6.57 3fehA1 ASN 223 HD22 -0.31 0.09 -0.02 -0.04 7.74 7.46 3fehA1 ALA 224 H 0.06 0.47 -0.35 -0.55 8.40 8.03 3fehA1 ALA 224 HA -0.01 0.20 0.52 -0.75 4.34 4.30 3fehA1 ALA 224 HB3 -0.01 0.03 0.11 -0.04 1.41 1.49 3fehA1 LEU 225 H 0.03 0.51 -0.25 -0.55 8.37 8.11 3fehA1 LEU 225 HA 0.01 -0.05 0.25 -0.75 4.35 3.81 3fehA1 LEU 225 HB2 0.02 0.16 0.15 -0.04 1.64 1.93 3fehA1 LEU 225 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.58 3fehA1 LEU 225 HG 0.21 0.13 -0.02 -0.04 1.64 1.93 3fehA1 LEU 225 HD13 0.07 -0.03 -0.16 -0.04 0.93 0.76 3fehA1 LEU 225 HD23 0.08 -0.03 -0.09 -0.04 0.89 0.81 3fehA1 ARG 226 H -0.21 0.43 -0.22 -0.55 8.46 7.91 3fehA1 ARG 226 HA -0.11 0.06 0.35 -0.75 4.34 3.88 3fehA1 ARG 226 HB2 -0.18 0.07 0.17 -0.04 1.90 1.92 3fehA1 ARG 226 HB3 -0.10 0.05 0.09 -0.04 1.80 1.80 3fehA1 ARG 226 HG2 -0.33 -0.03 -0.05 -0.04 1.67 1.22 3fehA1 ARG 226 HG3 -0.76 0.19 0.06 -0.04 1.67 1.12 3fehA1 ARG 226 HD2 -0.97 -0.08 -0.03 -0.04 3.22 2.09 3fehA1 ARG 226 HD3 -0.80 -0.13 -0.01 -0.04 3.22 2.24 3fehA1 ALA 227 H -0.37 0.54 -0.28 -0.55 8.40 7.73 3fehA1 ALA 227 HA -1.09 -0.07 0.31 -0.75 4.34 2.74 3fehA1 ALA 227 HB3 -0.92 0.04 0.15 -0.04 1.41 0.63 3fehA1 ALA 228 H -0.18 0.51 -0.27 -0.55 8.40 7.91 3fehA1 ALA 228 HA -0.01 -0.03 0.38 -0.75 4.34 3.92 3fehA1 ALA 228 HB3 -0.00 0.01 0.02 -0.04 1.41 1.40 3fehA1 ARG 229 H -0.03 0.62 -0.06 -0.55 8.46 8.44 3fehA1 ARG 229 HA 0.15 -0.00 0.41 -0.75 4.34 4.14 3fehA1 ARG 229 HB2 0.04 0.07 0.21 -0.04 1.90 2.17 3fehA1 ARG 229 HB3 0.12 0.01 0.04 -0.04 1.80 1.94 3fehA1 ARG 229 HG2 0.01 -0.08 0.10 -0.04 1.67 1.66 3fehA1 ARG 229 HG3 0.02 0.05 0.07 -0.04 1.67 1.76 3fehA1 ARG 229 HD2 0.05 -0.10 0.11 -0.04 3.22 3.24 3fehA1 ARG 229 HD3 0.03 0.07 0.18 -0.04 3.22 3.46 3fehA1 PHE 230 H 0.06 0.58 -0.29 -0.55 8.34 8.14 3fehA1 PHE 230 HA 0.03 0.04 0.37 -0.75 4.62 4.30 3fehA1 PHE 230 HB2 -0.01 0.07 0.05 -0.04 3.15 3.23 3fehA1 PHE 230 HB3 -0.27 0.12 0.16 -0.04 3.06 3.03 3fehA1 PHE 230 HD2 0.06 0.05 -0.07 -0.04 7.28 7.28 3fehA1 PHE 230 HE2 0.15 -0.02 -0.02 -0.04 7.38 7.45 3fehA1 PHE 230 HZ 0.10 -0.06 -0.01 -0.04 7.32 7.31 3fehA1 HIS 231 H -0.08 0.56 -0.09 -0.55 8.41 8.25 3fehA1 HIS 231 HA -0.17 -0.00 0.32 -0.75 4.63 4.03 3fehA1 HIS 231 HB2 0.03 0.08 0.18 -0.04 3.26 3.51 3fehA1 HIS 231 HB3 0.00 -0.06 0.07 -0.04 3.20 3.17 3fehA1 HIS 231 HD2 0.02 -0.05 -0.10 -0.04 6.97 6.80 3fehA1 HIS 231 HE1 0.06 0.03 -0.01 -0.04 7.75 7.78 3fehA1 TYR 232 H 0.18 0.49 -0.30 -0.55 8.29 8.11 3fehA1 TYR 232 HA 0.01 -0.01 0.45 -0.75 4.56 4.25 3fehA1 TYR 232 HB2 0.00 -0.10 0.07 -0.04 3.06 3.00 3fehA1 TYR 232 HB3 0.01 0.18 0.17 -0.04 2.98 3.31 3fehA1 TYR 232 HD2 -0.00 0.07 0.03 -0.04 7.15 7.21 3fehA1 TYR 232 HE2 -0.02 0.04 0.01 -0.04 6.85 6.84 3fehA1 LEU 233 H -0.03 0.59 -0.13 -0.55 8.37 8.24 3fehA1 LEU 233 HA -0.46 -0.01 0.30 -0.75 4.35 3.42 3fehA1 LEU 233 HB2 0.02 0.06 0.11 -0.04 1.64 1.79 3fehA1 LEU 233 HB3 0.09 -0.06 -0.04 -0.04 1.64 1.59 3fehA1 LEU 233 HG 0.19 0.13 0.07 -0.04 1.64 1.99 3fehA1 LEU 233 HD13 0.15 0.01 -0.15 -0.04 0.93 0.90 3fehA1 LEU 233 HD23 0.18 -0.02 -0.01 -0.04 0.89 1.00 3fehA1 GLN 234 H -0.20 0.61 -0.19 -0.55 8.47 8.14 3fehA1 GLN 234 HA -0.11 0.05 0.40 -0.75 4.36 3.94 3fehA1 GLN 234 HB2 -0.19 0.15 0.09 -0.04 2.15 2.16 3fehA1 GLN 234 HB3 -0.15 -0.08 -0.06 -0.04 2.02 1.69 3fehA1 GLN 234 HG2 -0.38 -0.04 -0.01 -0.04 2.40 1.93 3fehA1 GLN 234 HG3 -0.92 0.22 0.00 -0.04 2.39 1.65 3fehA1 GLN 234 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.86 3fehA1 GLN 234 HE22 -0.14 -0.01 -0.03 -0.04 7.69 7.47 3fehA1 VAL 235 H -0.13 0.38 -0.35 -0.55 8.24 7.58 3fehA1 VAL 235 HA -0.08 0.00 0.49 -0.75 4.13 3.79 3fehA1 VAL 235 HB -0.08 0.16 0.18 -0.04 2.12 2.34 3fehA1 VAL 235 HG13 -0.05 -0.03 -0.04 -0.04 0.97 0.80 3fehA1 VAL 235 HG23 -0.03 0.05 0.06 -0.04 0.95 0.99 3fehA1 ALA 236 H -0.33 0.40 -0.09 -0.55 8.40 7.84 3fehA1 ALA 236 HA -0.31 -0.03 0.28 -0.75 4.34 3.52 3fehA1 ALA 236 HB3 -0.70 -0.02 0.07 -0.04 1.41 0.72 3fehA1 PHE 237 H -0.10 0.36 -0.52 -0.55 8.34 7.54 3fehA1 PHE 237 HA -0.05 0.15 0.87 -0.75 4.62 4.84 3fehA1 PHE 237 HB2 -0.09 0.16 0.10 -0.04 3.15 3.29 3fehA1 PHE 237 HB3 -0.04 -0.13 0.09 -0.04 3.06 2.95 3fehA1 PHE 237 HD2 -0.09 0.03 -0.01 -0.04 7.28 7.17 3fehA1 PHE 237 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.27 3fehA1 PHE 237 HZ 0.03 -0.04 -0.03 -0.04 7.32 7.24 3fehA1 PRO 238 HA 0.00 0.03 0.51 -0.51 4.44 4.47 3fehA1 PRO 238 HB2 -0.00 -0.05 -0.01 -0.04 2.28 2.18 3fehA1 PRO 238 HB3 -0.02 0.03 0.13 -0.04 2.02 2.12 3fehA1 PRO 238 HG2 -0.01 -0.04 0.07 -0.04 2.03 2.01 3fehA1 PRO 238 HG3 -0.04 0.01 0.06 -0.04 2.03 2.03 3fehA1 PRO 238 HD2 -0.07 0.16 -0.01 -0.04 3.68 3.72 3fehA1 PRO 238 HD3 -0.09 0.42 -0.22 -0.04 3.65 3.72 3fehA1 GLY 239 H 0.01 0.14 0.21 -0.55 8.43 8.25 3fehA1 GLY 239 HA2 0.02 -0.05 0.33 -0.51 4.01 3.80 3fehA1 GLY 239 HA3 0.02 0.09 0.57 -0.51 4.01 4.18 3fehA1 ALA 240 H 0.05 0.54 -0.19 -0.55 8.40 8.25 3fehA1 ALA 240 HA 0.02 -0.02 0.63 -0.75 4.34 4.22 3fehA1 ALA 240 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 3fehA1 SER 241 H 0.02 0.08 0.18 -0.55 8.46 8.19 3fehA1 SER 241 HA 0.05 0.15 0.52 -0.75 4.49 4.45 3fehA1 SER 241 HB2 0.04 -0.03 0.15 -0.04 3.95 4.07 3fehA1 SER 241 HB3 0.02 0.13 0.14 -0.04 3.93 4.18 3fehA1 ASP 242 H 0.09 0.17 0.17 -0.55 8.40 8.29 3fehA1 ASP 242 HA 0.31 0.14 0.40 -0.75 4.63 4.73 3fehA1 ASP 242 HB2 0.09 -0.05 0.17 -0.04 2.71 2.87 3fehA1 ASP 242 HB3 0.09 0.08 -0.01 -0.04 2.70 2.82 3fehA1 ALA 243 H 0.05 0.06 -0.12 -0.55 8.40 7.84 3fehA1 ALA 243 HA 0.02 0.12 0.37 -0.75 4.34 4.09 3fehA1 ALA 243 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 3fehA1 ASP 244 H 0.03 0.00 -0.38 -0.55 8.40 7.50 3fehA1 ASP 244 HA -0.01 0.05 0.49 -0.75 4.63 4.40 3fehA1 ASP 244 HB2 0.00 0.24 0.07 -0.04 2.71 2.99 3fehA1 ASP 244 HB3 -0.06 0.06 -0.06 -0.04 2.70 2.59 3fehA1 LEU 245 H 0.08 0.26 -0.36 -0.55 8.37 7.81 3fehA1 LEU 245 HA 0.01 0.11 0.35 -0.75 4.35 4.06 3fehA1 LEU 245 HB2 0.31 0.02 0.04 -0.04 1.64 1.97 3fehA1 LEU 245 HB3 0.18 -0.03 -0.07 -0.04 1.64 1.68 3fehA1 LEU 245 HG 0.05 0.15 -0.16 -0.04 1.64 1.64 3fehA1 LEU 245 HD13 -0.04 -0.01 -0.21 -0.04 0.93 0.63 3fehA1 LEU 245 HD23 -0.06 0.00 -0.20 -0.04 0.89 0.60 3fehA1 VAL 246 H 0.09 0.54 0.09 -0.55 8.24 8.42 3fehA1 VAL 246 HA 0.06 -0.01 0.24 -0.75 4.13 3.67 3fehA1 VAL 246 HB -0.00 -0.00 0.09 -0.04 2.12 2.17 3fehA1 VAL 246 HG13 -0.05 -0.00 -0.10 -0.04 0.97 0.78 3fehA1 VAL 246 HG23 -0.11 0.01 -0.02 -0.04 0.95 0.79 3fehA1 PRO 247 HA 0.03 0.04 0.45 -0.51 4.44 4.45 3fehA1 PRO 247 HB2 0.01 0.06 -0.10 -0.04 2.28 2.21 3fehA1 PRO 247 HB3 0.01 -0.05 0.09 -0.04 2.02 2.03 3fehA1 PRO 247 HG2 0.00 0.07 0.02 -0.04 2.03 2.08 3fehA1 PRO 247 HG3 0.00 -0.06 0.03 -0.04 2.03 1.96 3fehA1 PRO 247 HD2 0.02 0.22 -0.59 -0.04 3.68 3.28 3fehA1 PRO 247 HD3 0.01 0.02 0.01 -0.04 3.65 3.65 3fehA1 LYS 248 H 0.04 0.59 -0.53 -0.55 8.42 7.97 3fehA1 LYS 248 HA 0.04 0.08 0.58 -0.75 4.32 4.27 3fehA1 LYS 248 HB2 0.05 0.13 0.03 -0.04 1.87 2.04 3fehA1 LYS 248 HB3 0.06 -0.07 0.08 -0.04 1.79 1.82 3fehA1 LYS 248 HG2 -0.01 -0.08 -0.05 -0.04 1.46 1.28 3fehA1 LYS 248 HG3 -0.01 0.04 -0.04 -0.04 1.46 1.41 3fehA1 LYS 248 HD2 -0.10 -0.01 0.02 -0.04 1.69 1.56 3fehA1 LYS 248 HD3 -0.10 -0.05 -0.01 -0.04 1.68 1.48 3fehA1 LYS 248 HE2 -0.11 -0.05 -0.02 -0.04 2.99 2.77 3fehA1 LYS 248 HE3 -0.18 0.09 -0.03 -0.04 2.99 2.83 3fehA1 LEU 249 H 0.06 0.39 -0.19 -0.55 8.37 8.08 3fehA1 LEU 249 HA 0.09 0.01 0.22 -0.75 4.35 3.92 3fehA1 LEU 249 HB2 0.01 -0.02 0.16 -0.04 1.64 1.75 3fehA1 LEU 249 HB3 -0.00 -0.09 0.06 -0.04 1.64 1.57 3fehA1 LEU 249 HG 0.07 0.20 0.14 -0.04 1.64 2.01 3fehA1 LEU 249 HD13 -0.01 0.00 0.01 -0.04 0.93 0.90 3fehA1 LEU 249 HD23 0.23 -0.04 -0.23 -0.04 0.89 0.81 3fehA1 SER 250 H 0.03 0.21 0.01 -0.55 8.46 8.15 3fehA1 SER 250 HA 0.02 0.17 0.35 -0.75 4.49 4.28 3fehA1 SER 250 HB2 0.04 0.01 0.00 -0.04 3.95 3.96 3fehA1 SER 250 HB3 0.04 -0.02 0.17 -0.04 3.93 4.08 3fehA1 ARG 251 H -0.06 0.18 -0.02 -0.55 8.46 8.01 3fehA1 ARG 251 HA -0.04 0.17 0.95 -0.75 4.34 4.67 3fehA1 ARG 251 HB2 -0.07 -0.07 0.01 -0.04 1.90 1.74 3fehA1 ARG 251 HB3 -0.04 0.05 -0.05 -0.04 1.80 1.71 3fehA1 ARG 251 HG2 0.02 0.12 -0.11 -0.04 1.67 1.66 3fehA1 ARG 251 HG3 0.02 -0.02 -0.52 -0.04 1.67 1.11 3fehA1 ARG 251 HD2 0.04 -0.09 -0.09 -0.04 3.22 3.04 3fehA1 ARG 251 HD3 0.06 0.06 -0.09 -0.04 3.22 3.21 3fehA1 ASN 252 H -0.07 0.16 0.09 -0.55 8.53 8.16 3fehA1 ASN 252 HA -0.25 0.00 0.56 -0.75 4.76 4.32 3fehA1 ASN 252 HB2 -0.04 0.02 0.08 -0.04 2.88 2.90 3fehA1 ASN 252 HB3 -0.03 0.08 0.00 -0.04 2.79 2.80 3fehA1 ASN 252 HD21 -0.03 -0.07 0.01 -0.04 7.03 6.90 3fehA1 ASN 252 HD22 0.01 0.04 0.01 -0.04 7.74 7.75 3fehA1 TYR 253 H -0.13 0.04 0.11 -0.55 8.29 7.76 3fehA1 TYR 253 HA 0.04 0.14 0.61 -0.75 4.56 4.60 3fehA1 TYR 253 HB2 0.05 -0.08 -0.01 -0.04 3.06 2.98 3fehA1 TYR 253 HB3 0.06 0.03 -0.08 -0.04 2.98 2.96 3fehA1 TYR 253 HD2 0.09 -0.01 -0.10 -0.04 7.15 7.09 3fehA1 TYR 253 HE2 0.09 -0.01 -0.09 -0.04 6.85 6.80 3fehA1 LEU 254 H 0.13 0.47 0.31 -0.55 8.37 8.73 3fehA1 LEU 254 HA -0.02 0.05 0.34 -0.75 4.35 3.97 3fehA1 LEU 254 HB2 0.00 -0.05 0.11 -0.04 1.64 1.66 3fehA1 LEU 254 HB3 -0.06 -0.03 0.03 -0.04 1.64 1.54 3fehA1 LEU 254 HG 0.06 -0.04 0.07 -0.04 1.64 1.69 3fehA1 LEU 254 HD13 0.02 0.01 -0.01 -0.04 0.93 0.92 3fehA1 LEU 254 HD23 0.00 0.01 0.01 -0.04 0.89 0.86 3fehA1 LYS 255 H -0.03 0.22 0.00 -0.55 8.42 8.05 3fehA1 LYS 255 HA -0.29 0.11 0.36 -0.75 4.32 3.75 3fehA1 LYS 255 HB2 -0.59 0.17 -0.08 -0.04 1.87 1.33 3fehA1 LYS 255 HB3 -1.00 -0.06 -0.10 -0.04 1.79 0.58 3fehA1 LYS 255 HG2 -1.59 -0.02 -0.31 -0.04 1.46 -0.50 3fehA1 LYS 255 HG3 -0.71 -0.01 0.07 -0.04 1.46 0.77 3fehA1 LYS 255 HD2 -0.92 0.04 -0.22 -0.04 1.69 0.55 3fehA1 LYS 255 HD3 -2.58 -0.04 -0.27 -0.04 1.68 -1.25 3fehA1 LYS 255 HE2 -1.30 -0.02 -0.10 -0.04 2.99 1.53 3fehA1 LYS 255 HE3 -1.03 0.05 -0.18 -0.04 2.99 1.79 3fehA1 GLU 256 H -0.30 0.25 0.14 -0.55 8.60 8.14 3fehA1 GLU 256 HA -0.13 0.33 0.79 -0.75 4.29 4.53 3fehA1 GLU 256 HB2 0.07 -0.07 0.02 -0.04 2.09 2.07 3fehA1 GLU 256 HB3 -0.10 0.02 0.01 -0.04 1.99 1.88 3fehA1 GLU 256 HG2 0.01 0.05 0.08 -0.04 2.34 2.44 3fehA1 GLU 256 HG3 0.12 -0.05 -0.25 -0.04 2.34 2.12 3fehA1 GLY 257 H -0.87 0.70 0.32 -0.55 8.43 8.04 3fehA1 GLY 257 HA2 -1.48 -0.01 0.40 -0.51 4.01 2.40 3fehA1 GLY 257 HA3 -0.23 0.10 0.49 -0.51 4.01 3.86 3fehA1 TYR 258 H 0.13 0.10 0.19 -0.55 8.29 8.15 3fehA1 TYR 258 HA 0.31 0.33 0.86 -0.75 4.56 5.31 3fehA1 TYR 258 HB2 0.36 -0.08 0.18 -0.04 3.06 3.48 3fehA1 TYR 258 HB3 0.56 0.03 -0.00 -0.04 2.98 3.53 3fehA1 TYR 258 HD2 0.41 0.07 -0.14 -0.04 7.15 7.45 3fehA1 TYR 258 HE2 0.30 0.10 -0.05 -0.04 6.85 7.17 3fehA1 MET 259 H 0.53 0.72 0.48 -0.55 8.47 9.65 3fehA1 MET 259 HA 0.48 0.07 0.62 -0.75 4.52 4.94 3fehA1 MET 259 HB2 -0.58 0.01 -0.05 -0.04 2.15 1.48 3fehA1 MET 259 HB3 -0.28 0.08 -0.05 -0.04 2.03 1.74 3fehA1 MET 259 HG2 -0.21 -0.05 -0.01 -0.04 2.63 2.32 3fehA1 MET 259 HG3 -0.65 0.00 -0.32 -0.04 2.56 1.55 3fehA1 MET 259 HE3 -2.23 0.01 -0.18 -0.04 2.10 -0.34 3fehA1 GLU 260 H 0.30 0.60 0.30 -0.55 8.60 9.25 3fehA1 GLU 260 HA 0.12 0.27 0.86 -0.75 4.29 4.78 3fehA1 GLU 260 HB2 0.10 -0.06 0.08 -0.04 2.09 2.17 3fehA1 GLU 260 HB3 0.18 0.03 -0.19 -0.04 1.99 1.97 3fehA1 GLU 260 HG2 -0.40 -0.01 -0.27 -0.04 2.34 1.63 3fehA1 GLU 260 HG3 -0.84 -0.04 -0.13 -0.04 2.34 1.29 3fehA1 LYS 261 H 0.12 0.72 0.35 -0.55 8.42 9.06 3fehA1 LYS 261 HA -0.01 0.25 1.01 -0.75 4.32 4.82 3fehA1 THR 262 H -0.39 0.33 0.14 -0.55 8.28 7.82 3fehA1 THR 262 HA -0.48 0.48 0.81 -0.75 4.39 4.45 3fehA1 GLY 269 HA2 0.06 -0.07 0.29 -0.51 4.01 3.78 3fehA1 GLY 269 HA3 0.01 -0.06 0.19 -0.51 4.01 3.64 3fehA1 PHE 270 H 0.24 0.10 0.15 -0.55 8.34 8.28 3fehA1 PHE 270 HA -0.04 0.35 0.74 -0.75 4.62 4.91 3fehA1 PHE 270 HB2 -0.05 0.12 0.09 -0.04 3.15 3.27 3fehA1 PHE 270 HB3 -0.08 -0.14 -0.17 -0.04 3.06 2.63 3fehA1 PHE 270 HD2 -0.00 -0.04 -0.32 -0.04 7.28 6.87 3fehA1 PHE 270 HE2 -0.01 0.03 -0.34 -0.04 7.38 7.01 3fehA1 PHE 270 HZ -0.02 -0.01 -0.22 -0.04 7.32 7.03 3fehA1 ARG 271 H 0.04 0.66 0.35 -0.55 8.46 8.96 3fehA1 ARG 271 HA -0.02 0.06 0.87 -0.75 4.34 4.50 3fehA1 ARG 271 HB2 0.01 0.03 -0.01 -0.04 1.90 1.89 3fehA1 ARG 271 HB3 0.00 0.03 -0.06 -0.04 1.80 1.73 3fehA1 ARG 271 HG2 -0.04 0.18 -0.04 -0.04 1.67 1.73 3fehA1 ARG 271 HG3 -0.02 -0.06 0.01 -0.04 1.67 1.56 3fehA1 LYS 272 H -0.07 0.13 0.16 -0.55 8.42 8.09 3fehA1 LYS 272 HA 0.03 0.10 0.48 -0.75 4.32 4.18 3fehA1 LYS 272 HB2 -0.29 -0.05 0.08 -0.04 1.87 1.57 3fehA1 LYS 272 HB3 -0.03 0.01 0.14 -0.04 1.79 1.86 3fehA1 LYS 272 HG2 0.31 0.10 -0.14 -0.04 1.46 1.69 3fehA1 LYS 272 HG3 0.05 -0.06 -0.09 -0.04 1.46 1.31 3fehA1 ARG 273 H 0.35 0.81 0.55 -0.55 8.46 9.62 3fehA1 ARG 273 HA 0.26 0.18 0.76 -0.75 4.34 4.79 3fehA1 ARG 273 HB2 -0.17 -0.03 0.00 -0.04 1.90 1.65 3fehA1 ARG 273 HB3 -0.11 0.04 0.11 -0.04 1.80 1.80 3fehA1 ARG 273 HG2 0.04 0.03 -0.56 -0.04 1.67 1.14 3fehA1 ARG 273 HG3 -0.19 -0.04 -0.12 -0.04 1.67 1.28 3fehA1 ARG 273 HD2 0.16 -0.09 -0.15 -0.04 3.22 3.10 3fehA1 ARG 273 HD3 0.13 0.07 0.17 -0.04 3.22 3.55 3fehA1 TRP 274 H 0.33 0.62 0.12 -0.55 7.97 8.48 3fehA1 TRP 274 HA -0.03 0.07 0.65 -0.75 4.62 4.56 3fehA1 TRP 274 HB2 -0.32 -0.03 -0.20 -0.04 3.23 2.64 3fehA1 TRP 274 HB3 0.04 -0.07 -0.29 -0.04 3.23 2.88 3fehA1 TRP 274 HD1 0.11 -0.00 -0.41 -0.04 7.22 6.87 3fehA1 TRP 274 HE1 -0.10 0.04 -0.16 -0.04 10.20 9.95 3fehA1 TRP 274 HE3 -1.66 0.01 -0.10 -0.04 7.59 5.79 3fehA1 TRP 274 HZ2 -0.05 0.02 -0.12 -0.04 7.44 7.25 3fehA1 TRP 274 HZ3 -0.14 -0.02 0.00 -0.04 7.13 6.94 3fehA1 TRP 274 HH2 -0.03 0.02 -0.08 -0.04 7.19 7.06 3fehA1 PHE 275 H -0.12 0.80 0.31 -0.55 8.34 8.78 3fehA1 PHE 275 HA 0.07 0.31 1.05 -0.75 4.62 5.30 3fehA1 PHE 275 HB2 -0.42 0.04 0.05 -0.04 3.15 2.78 3fehA1 PHE 275 HB3 -0.27 -0.00 -0.08 -0.04 3.06 2.66 3fehA1 PHE 275 HD2 -0.09 0.04 -0.17 -0.04 7.28 7.02 3fehA1 PHE 275 HE2 0.01 0.05 -0.22 -0.04 7.38 7.19 3fehA1 PHE 275 HZ -0.20 -0.02 -0.18 -0.04 7.32 6.88 3fehA1 THR 276 H 0.24 0.73 0.27 -0.55 8.28 8.97 3fehA1 THR 276 HA 0.13 0.16 0.92 -0.75 4.39 4.84 3fehA1 THR 276 HB 0.27 -0.03 0.09 -0.04 4.32 4.61 3fehA1 THR 276 HG23 -0.42 -0.00 -0.21 -0.04 1.22 0.55 3fehA1 MET 277 H 0.20 0.67 0.24 -0.55 8.47 9.03 3fehA1 MET 277 HA 0.22 0.20 0.81 -0.75 4.52 4.99 3fehA1 MET 277 HB2 0.37 -0.00 -0.03 -0.04 2.15 2.45 3fehA1 MET 277 HB3 0.11 -0.18 0.22 -0.04 2.03 2.13 3fehA1 MET 277 HG2 0.09 -0.02 -0.12 -0.04 2.63 2.54 3fehA1 MET 277 HG3 0.13 0.04 -0.49 -0.04 2.56 2.20 3fehA1 MET 277 HE3 0.31 0.01 -0.32 -0.04 2.10 2.06 3fehA1 ASP 278 H 0.18 0.91 0.18 -0.55 8.40 9.12 3fehA1 ASP 278 HA 0.30 0.08 0.87 -0.75 4.63 5.13 3fehA1 ASP 278 HB2 0.40 -0.03 -0.06 -0.04 2.71 2.98 3fehA1 ASP 278 HB3 0.21 0.03 0.21 -0.04 2.70 3.10 3fehA1 ASP 279 H 0.10 0.19 0.04 -0.55 8.40 8.18 3fehA1 ASP 279 HA 0.05 0.08 0.31 -0.75 4.63 4.31 3fehA1 ASP 279 HB2 0.07 0.04 -0.03 -0.04 2.71 2.75 3fehA1 ASP 279 HB3 0.09 -0.07 0.29 -0.04 2.70 2.97 3fehA1 ARG 280 H 0.07 0.17 0.31 -0.55 8.46 8.46 3fehA1 ARG 280 HA -0.13 0.24 0.73 -0.75 4.34 4.42 3fehA1 ARG 280 HB2 0.13 -0.04 0.08 -0.04 1.90 2.02 3fehA1 ARG 280 HB3 -0.59 -0.00 0.13 -0.04 1.80 1.30 3fehA1 ARG 280 HG2 -0.10 0.10 -0.06 -0.04 1.67 1.57 3fehA1 ARG 280 HG3 0.03 -0.07 -0.03 -0.04 1.67 1.56 3fehA1 ARG 280 HD2 0.22 -0.08 -0.01 -0.04 3.22 3.31 3fehA1 ARG 280 HD3 -0.15 0.05 0.03 -0.04 3.22 3.11 3fehA1 ARG 281 H 0.08 0.69 -0.04 -0.55 8.46 8.64 3fehA1 ARG 281 HA 0.08 0.19 0.88 -0.75 4.34 4.74 3fehA1 ARG 281 HB2 0.12 0.16 0.21 -0.04 1.90 2.35 3fehA1 ARG 281 HB3 0.10 -0.05 -0.04 -0.04 1.80 1.76 3fehA1 ARG 281 HG2 0.12 -0.01 -0.11 -0.04 1.67 1.63 3fehA1 ARG 281 HG3 0.24 -0.03 -0.14 -0.04 1.67 1.70 3fehA1 ARG 281 HD2 0.07 -0.02 -0.08 -0.04 3.22 3.15 3fehA1 ARG 281 HD3 0.13 0.00 -0.05 -0.04 3.22 3.26 3fehA1 LEU 282 H 0.04 0.76 0.31 -0.55 8.37 8.93 3fehA1 LEU 282 HA 0.16 0.15 0.81 -0.75 4.35 4.71 3fehA1 LEU 282 HB2 0.08 0.02 -0.07 -0.04 1.64 1.62 3fehA1 LEU 282 HB3 0.02 -0.03 0.14 -0.04 1.64 1.73 3fehA1 LEU 282 HG 0.31 0.03 -0.32 -0.04 1.64 1.63 3fehA1 LEU 282 HD13 0.23 0.01 -0.25 -0.04 0.93 0.87 3fehA1 LEU 282 HD23 -0.31 -0.01 -0.16 -0.04 0.89 0.37 3fehA1 MET 283 H 0.12 0.80 0.43 -0.55 8.47 9.27 3fehA1 MET 283 HA -0.15 0.20 0.95 -0.75 4.52 4.76 3fehA1 MET 283 HB2 0.04 -0.05 0.11 -0.04 2.15 2.21 3fehA1 MET 283 HB3 -0.38 0.00 0.13 -0.04 2.03 1.74 3fehA1 MET 283 HG2 -0.02 -0.02 -0.13 -0.04 2.63 2.41 3fehA1 MET 283 HG3 0.08 0.14 -0.06 -0.04 2.56 2.67 3fehA1 MET 283 HE3 0.19 0.02 -0.08 -0.04 2.10 2.19 3fehA1 TYR 284 H -0.72 0.54 0.31 -0.55 8.29 7.86 3fehA1 TYR 284 HA -0.48 0.29 0.48 -0.75 4.56 4.09 3fehA1 TYR 284 HB2 -0.91 -0.01 0.03 -0.04 3.06 2.13 3fehA1 TYR 284 HB3 -1.67 0.02 -0.07 -0.04 2.98 1.22 3fehA1 TYR 284 HD2 -0.20 0.03 -0.33 -0.04 7.15 6.61 3fehA1 TYR 284 HE2 -0.06 0.02 -0.23 -0.04 6.85 6.54 3fehA1 PHE 285 H 0.07 0.59 0.32 -0.55 8.34 8.77 3fehA1 PHE 285 HA -0.11 0.12 0.91 -0.75 4.62 4.78 3fehA1 PHE 285 HB2 0.12 -0.03 -0.13 -0.04 3.15 3.06 3fehA1 PHE 285 HB3 -0.09 -0.06 0.13 -0.04 3.06 3.00 3fehA1 PHE 285 HD2 0.07 0.16 -0.33 -0.04 7.28 7.14 3fehA1 PHE 285 HE2 -0.00 -0.01 -0.30 -0.04 7.38 7.03 3fehA1 PHE 285 HZ -0.03 0.01 -0.17 -0.04 7.32 7.09 3fehA1 LYS 286 H 0.04 0.19 0.24 -0.55 8.42 8.33 3fehA1 LYS 286 HA 0.14 0.19 0.69 -0.75 4.32 4.59 3fehA1 ASP 287 H 0.05 0.14 0.10 -0.55 8.40 8.14 3fehA1 ASP 287 HA 0.13 0.00 0.57 -0.75 4.63 4.57 3fehA1 ASP 287 HB2 -0.04 0.00 0.07 -0.04 2.71 2.70 3fehA1 ASP 287 HB3 0.04 0.00 -0.22 -0.04 2.70 2.48 3fehA1 PRO 288 HA -1.35 0.11 0.25 -0.51 4.44 2.94 3fehA1 PRO 288 HB2 -0.86 0.12 -0.11 -0.04 2.28 1.39 3fehA1 PRO 288 HB3 -2.00 0.03 0.02 -0.04 2.02 0.03 3fehA1 PRO 288 HG2 -0.80 0.10 0.03 -0.04 2.03 1.32 3fehA1 PRO 288 HG3 -2.51 0.02 0.02 -0.04 2.03 -0.48 3fehA1 PRO 288 HD2 -0.35 0.13 0.13 -0.04 3.68 3.56 3fehA1 PRO 288 HD3 -0.42 0.13 0.15 -0.04 3.65 3.47 3fehA1 LEU 289 H -0.41 0.00 -0.43 -0.55 8.37 6.99 3fehA1 LEU 289 HA -0.75 0.25 0.62 -0.75 4.35 3.72 3fehA1 LEU 289 HB2 -0.32 -0.07 -0.05 -0.04 1.64 1.17 3fehA1 LEU 289 HB3 -0.48 0.08 0.04 -0.04 1.64 1.24 3fehA1 LEU 289 HG -0.49 -0.13 -0.20 -0.04 1.64 0.77 3fehA1 LEU 289 HD13 -0.26 0.04 -0.04 -0.04 0.93 0.62 3fehA1 LEU 289 HD23 -1.05 0.06 -0.21 -0.04 0.89 -0.35 3fehA1 ASP 290 H -0.25 0.25 -0.41 -0.55 8.40 7.44 3fehA1 ASP 290 HA -0.11 0.03 0.46 -0.75 4.63 4.26 3fehA1 ASP 290 HB2 -0.09 -0.16 0.23 -0.04 2.71 2.64 3fehA1 ASP 290 HB3 -0.06 0.10 0.04 -0.04 2.70 2.75 3fehA1 ALA 291 H -0.04 0.10 0.24 -0.55 8.40 8.16 3fehA1 ALA 291 HA 0.10 0.27 0.60 -0.75 4.34 4.56 3fehA1 ALA 291 HB3 0.18 0.01 0.17 -0.04 1.41 1.73 3fehA1 PHE 292 H -0.23 0.02 -0.15 -0.55 8.34 7.43 3fehA1 PHE 292 HA 0.06 0.24 0.97 -0.75 4.62 5.14 3fehA1 PHE 292 HB2 -0.01 0.14 0.05 -0.04 3.15 3.29 3fehA1 PHE 292 HB3 0.01 0.01 -0.17 -0.04 3.06 2.86 3fehA1 PHE 292 HD2 0.00 0.13 -0.25 -0.04 7.28 7.13 3fehA1 PHE 292 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 3fehA1 PHE 292 HZ 0.02 -0.01 0.01 -0.04 7.32 7.29 3fehA1 ALA 293 H 0.18 0.70 0.27 -0.55 8.40 9.01 3fehA1 ALA 293 HA -0.64 0.08 0.65 -0.75 4.34 3.68 3fehA1 ALA 293 HB3 -0.23 -0.01 0.16 -0.04 1.41 1.29 3fehA1 ARG 294 H -0.54 0.63 0.51 -0.55 8.46 8.51 3fehA1 ARG 294 HA 0.03 0.11 0.68 -0.75 4.34 4.41 3fehA1 ARG 294 HB2 -0.23 0.01 -0.05 -0.04 1.90 1.59 3fehA1 ARG 294 HB3 0.02 -0.01 0.08 -0.04 1.80 1.85 3fehA1 GLY 295 H -0.81 0.23 0.11 -0.55 8.43 7.42 3fehA1 GLY 295 HA2 -0.28 0.09 0.26 -0.51 4.01 3.57 3fehA1 GLY 295 HA3 -0.57 0.09 0.50 -0.51 4.01 3.52 3fehA1 GLU 296 H -0.07 0.28 0.17 -0.55 8.60 8.43 3fehA1 GLU 296 HA -0.04 0.30 0.85 -0.75 4.29 4.64 3fehA1 GLU 296 HB2 -0.11 0.05 -0.11 -0.04 2.09 1.87 3fehA1 GLU 296 HB3 -0.08 -0.07 -0.24 -0.04 1.99 1.56 3fehA1 GLU 296 HG2 0.03 -0.04 -0.49 -0.04 2.34 1.80 3fehA1 GLU 296 HG3 0.03 0.06 -0.22 -0.04 2.34 2.16 3fehA1 VAL 297 H 0.03 0.78 0.33 -0.55 8.24 8.83 3fehA1 VAL 297 HA -0.05 0.09 0.80 -0.75 4.13 4.21 3fehA1 VAL 297 HB -0.10 0.01 0.09 -0.04 2.12 2.08 3fehA1 VAL 297 HG13 -0.34 -0.00 -0.16 -0.04 0.97 0.42 3fehA1 VAL 297 HG23 -0.62 -0.02 -0.14 -0.04 0.95 0.13 3fehA1 PHE 298 H 0.21 0.14 0.14 -0.55 8.34 8.27 3fehA1 PHE 298 HA -0.01 0.24 0.98 -0.75 4.62 5.07 3fehA1 PHE 298 HB2 0.03 -0.01 0.01 -0.04 3.15 3.14 3fehA1 PHE 298 HB3 0.08 -0.04 0.08 -0.04 3.06 3.14 3fehA1 PHE 298 HD2 0.03 -0.03 -0.15 -0.04 7.28 7.09 3fehA1 PHE 298 HE2 -0.04 -0.04 -0.08 -0.04 7.38 7.18 3fehA1 PHE 298 HZ -0.04 0.01 -0.08 -0.04 7.32 7.17 3fehA1 ILE 299 H -0.95 0.69 0.24 -0.55 8.25 7.69 3fehA1 ILE 299 HA -0.64 0.09 0.90 -0.75 4.18 3.77 3fehA1 ILE 299 HB -0.31 0.04 0.14 -0.04 1.89 1.71 3fehA1 ILE 299 HG12 -0.18 0.04 -0.23 -0.04 1.49 1.08 3fehA1 ILE 299 HG13 -0.18 -0.03 -0.40 -0.04 1.21 0.55 3fehA1 ILE 299 HG23 -0.21 0.02 -0.17 -0.04 0.93 0.54 3fehA1 ILE 299 HD13 -0.23 -0.02 -0.13 -0.04 0.88 0.46 3fehA1 GLY 300 H -2.46 0.09 -0.04 -0.55 8.43 5.47 3fehA1 GLY 300 HA2 -0.47 0.17 0.59 -0.51 4.01 3.79 3fehA1 GLY 300 HA3 -0.49 -0.05 0.29 -0.51 4.01 3.26 3fehA1 SER 301 H 0.03 0.00 0.14 -0.55 8.46 8.09 3fehA1 SER 301 HA 0.00 0.46 0.55 -0.75 4.49 4.75 3fehA1 SER 301 HB2 0.05 -0.04 0.10 -0.04 3.95 4.03 3fehA1 SER 301 HB3 0.04 0.24 0.15 -0.04 3.93 4.32 3fehA1 LYS 302 H 0.06 0.83 0.37 -0.55 8.42 9.12 3fehA1 LYS 302 HA 0.11 0.48 0.65 -0.75 4.32 4.80 3fehA1 LYS 302 HB2 0.05 -0.04 0.06 -0.04 1.87 1.91 3fehA1 LYS 302 HB3 0.06 0.04 0.13 -0.04 1.79 1.98 3fehA1 LYS 302 HG2 0.05 -0.11 0.16 -0.04 1.46 1.52 3fehA1 LYS 302 HG3 0.04 -0.04 -0.06 -0.04 1.46 1.36 3fehA1 GLU 303 H 0.07 0.15 -0.20 -0.55 8.60 8.08 3fehA1 GLU 303 HA 0.05 0.09 0.28 -0.75 4.29 3.96 3fehA1 SER 304 H 0.15 0.35 -0.63 -0.55 8.46 7.78 3fehA1 SER 304 HA 0.10 0.16 0.77 -0.75 4.49 4.77 3fehA1 SER 304 HB2 0.29 -0.00 0.10 -0.04 3.95 4.31 3fehA1 SER 304 HB3 0.31 -0.00 0.14 -0.04 3.93 4.34 3fehA1 GLY 305 H 0.11 0.40 -0.25 -0.55 8.43 8.15 3fehA1 GLY 305 HA2 -0.01 0.02 0.18 -0.51 4.01 3.69 3fehA1 GLY 305 HA3 -0.08 0.09 0.52 -0.51 4.01 4.03 3fehA1 TYR 306 H 0.24 0.27 0.01 -0.55 8.29 8.27 3fehA1 TYR 306 HA 0.02 0.43 0.99 -0.75 4.56 5.25 3fehA1 TYR 306 HB2 0.01 0.06 -0.43 -0.04 3.06 2.65 3fehA1 TYR 306 HB3 -0.01 -0.00 -0.15 -0.04 2.98 2.78 3fehA1 TYR 306 HD2 0.04 0.11 -0.22 -0.04 7.15 7.05 3fehA1 TYR 306 HE2 0.16 0.09 -0.02 -0.04 6.85 7.05 3fehA1 THR 307 H 0.06 0.64 0.31 -0.55 8.28 8.74 3fehA1 THR 307 HA 0.07 0.13 0.87 -0.75 4.39 4.70 3fehA1 THR 307 HB 0.02 -0.04 0.03 -0.04 4.32 4.29 3fehA1 THR 307 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.05 3fehA1 VAL 308 H 0.07 0.18 0.14 -0.55 8.24 8.07 3fehA1 VAL 308 HA 0.04 0.23 1.03 -0.75 4.13 4.69 3fehA1 VAL 308 HB 0.08 -0.04 0.10 -0.04 2.12 2.22 3fehA1 VAL 308 HG13 0.15 0.01 -0.10 -0.04 0.97 0.99 3fehA1 VAL 308 HG23 0.10 -0.00 -0.21 -0.04 0.95 0.79 3fehA1 LEU 309 H 0.03 0.95 0.37 -0.55 8.37 9.17 3fehA1 LEU 309 HA 0.08 0.10 0.99 -0.75 4.35 4.76 3fehA1 LEU 309 HB2 0.03 0.01 0.01 -0.04 1.64 1.64 3fehA1 LEU 309 HB3 0.05 0.05 -0.00 -0.04 1.64 1.70 3fehA1 LEU 309 HG 0.03 -0.04 -0.34 -0.04 1.64 1.25 3fehA1 LEU 309 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.80 3fehA1 LEU 309 HD23 0.05 0.04 -0.12 -0.04 0.89 0.82 3fehA1 HIS 310 H 0.23 0.09 0.16 -0.55 8.41 8.34 3fehA1 HIS 310 HA 0.00 0.14 0.71 -0.75 4.63 4.72 3fehA1 HIS 310 HB2 0.02 -0.02 0.10 -0.04 3.26 3.31 3fehA1 HIS 310 HB3 0.01 -0.02 0.06 -0.04 3.20 3.20 3fehA1 HIS 310 HD2 0.03 0.02 0.03 -0.04 6.97 7.00 3fehA1 HIS 310 HE1 0.00 -0.04 -0.05 -0.04 7.75 7.61 3fehA1 GLY 311 H -0.02 0.51 0.21 -0.55 8.43 8.58 3fehA1 GLY 311 HA2 -0.16 -0.12 0.39 -0.51 4.01 3.61 3fehA1 GLY 311 HA3 0.03 0.08 0.36 -0.51 4.01 3.97 3fehA1 PHE 312 H 0.16 0.07 0.12 -0.55 8.34 8.14 3fehA1 PHE 312 HA 0.01 0.15 0.57 -0.75 4.62 4.59 3fehA1 PHE 312 HB2 0.00 -0.03 -0.00 -0.04 3.15 3.08 3fehA1 PHE 312 HB3 -0.02 0.09 -0.01 -0.04 3.06 3.08 3fehA1 PHE 312 HD2 -0.04 0.01 -0.04 -0.04 7.28 7.17 3fehA1 PHE 312 HE2 -0.25 0.11 -0.23 -0.04 7.38 6.98 3fehA1 PHE 312 HZ -0.26 0.09 -0.29 -0.04 7.32 6.82 3fehA1 PRO 313 HA 0.07 0.12 0.52 -0.51 4.44 4.64 3fehA1 PRO 313 HB2 0.05 0.13 -0.16 -0.04 2.28 2.26 3fehA1 PRO 313 HB3 0.03 0.02 0.03 -0.04 2.02 2.06 3fehA1 PRO 313 HG2 0.04 0.03 -0.03 -0.04 2.03 2.02 3fehA1 PRO 313 HG3 0.03 0.04 -0.04 -0.04 2.03 2.02 3fehA1 PRO 313 HD2 0.18 0.05 0.08 -0.04 3.68 3.95 3fehA1 PRO 313 HD3 0.09 0.14 0.11 -0.04 3.65 3.96 3fehA1 PRO 314 HA 0.05 -0.04 0.50 -0.51 4.44 4.45 3fehA1 PRO 314 HB2 0.02 0.03 0.01 -0.04 2.28 2.30 3fehA1 PRO 314 HB3 0.03 -0.01 0.07 -0.04 2.02 2.07 3fehA1 PRO 314 HG2 0.03 0.03 0.06 -0.04 2.03 2.10 3fehA1 PRO 314 HG3 0.04 0.03 0.07 -0.04 2.03 2.13 3fehA1 PRO 314 HD2 0.03 0.09 0.17 -0.04 3.68 3.93 3fehA1 PRO 314 HD3 0.05 0.19 0.15 -0.04 3.65 4.00 3fehA1 SER 315 H 0.04 0.09 0.16 -0.55 8.46 8.20 3fehA1 SER 315 HA 0.02 0.00 0.28 -0.75 4.49 4.04 3fehA1 THR 316 H 0.04 0.11 -0.04 -0.55 8.28 7.85 3fehA1 THR 316 HA 0.06 0.14 0.71 -0.75 4.39 4.55 3fehA1 THR 316 HB 0.01 -0.06 0.01 -0.04 4.32 4.24 3fehA1 THR 316 HG23 0.09 -0.01 -0.22 -0.04 1.22 1.03 3fehA1 GLN 317 H 0.08 0.25 0.05 -0.55 8.47 8.31 3fehA1 GLN 317 HA 0.04 0.16 0.96 -0.75 4.36 4.77 3fehA1 GLN 317 HB2 0.03 -0.03 -0.05 -0.04 2.15 2.06 3fehA1 GLN 317 HB3 0.02 0.01 -0.19 -0.04 2.02 1.82 3fehA1 GLN 317 HG2 0.02 0.06 -0.04 -0.04 2.40 2.40 3fehA1 GLN 317 HG3 0.04 0.03 0.03 -0.04 2.39 2.45 3fehA1 GLN 317 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.88 3fehA1 GLN 317 HE22 0.00 0.04 -0.01 -0.04 7.69 7.68 3fehA1 GLY 318 H 0.02 0.16 0.10 -0.55 8.43 8.17 3fehA1 GLY 318 HA2 0.07 -0.03 0.31 -0.51 4.01 3.85 3fehA1 GLY 318 HA3 0.19 0.23 0.69 -0.51 4.01 4.60 3fehA1 HIS 319 H 0.09 0.13 0.13 -0.55 8.41 8.22 3fehA1 HIS 319 HA -0.27 0.10 0.74 -0.75 4.63 4.45 3fehA1 HIS 319 HB2 -0.08 -0.02 0.13 -0.04 3.26 3.25 3fehA1 HIS 319 HB3 -0.07 0.00 0.16 -0.04 3.20 3.25 3fehA1 HIS 319 HD2 -0.08 -0.01 -0.07 -0.04 6.97 6.78 3fehA1 HIS 319 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.64 3fehA1 HIS 320 H -0.81 0.30 0.08 -0.55 8.41 7.43 3fehA1 HIS 320 HA -0.53 0.09 0.38 -0.75 4.63 3.82 3fehA1 HIS 320 HB2 -0.65 -0.06 -0.02 -0.04 3.26 2.49 3fehA1 HIS 320 HB3 -1.17 0.06 -0.21 -0.04 3.20 1.85 3fehA1 HIS 320 HD2 -0.52 -0.03 -0.54 -0.04 6.97 5.84 3fehA1 HIS 320 HE1 -0.77 -0.03 -0.13 -0.04 7.75 6.78 3fehA1 TRP 321 H -0.10 0.07 -0.04 -0.55 7.97 7.35 3fehA1 TRP 321 HA -0.08 0.12 0.55 -0.75 4.62 4.46 3fehA1 TRP 321 HB2 0.04 -0.05 -0.38 -0.04 3.23 2.79 3fehA1 TRP 321 HB3 0.06 0.25 -0.63 -0.04 3.23 2.86 3fehA1 TRP 321 HD1 -0.05 0.08 -0.02 -0.04 7.22 7.20 3fehA1 TRP 321 HE1 0.01 0.02 -0.04 -0.04 10.20 10.15 3fehA1 TRP 321 HE3 0.08 0.26 -0.05 -0.04 7.59 7.85 3fehA1 TRP 321 HZ2 0.02 0.02 -0.03 -0.04 7.44 7.41 3fehA1 TRP 321 HZ3 0.16 0.03 -0.34 -0.04 7.13 6.93 3fehA1 TRP 321 HH2 0.08 0.00 -0.08 -0.04 7.19 7.15 3fehA1 PRO 322 HA 0.06 0.09 0.16 -0.51 4.44 4.24 3fehA1 PRO 322 HB2 -0.86 -0.02 -0.06 -0.04 2.28 1.29 3fehA1 PRO 322 HB3 -0.17 0.01 0.10 -0.04 2.02 1.92 3fehA1 PRO 322 HG2 -0.46 0.07 0.06 -0.04 2.03 1.66 3fehA1 PRO 322 HG3 -0.13 0.02 0.13 -0.04 2.03 2.01 3fehA1 PRO 322 HD2 0.12 0.07 0.23 -0.04 3.68 4.05 3fehA1 PRO 322 HD3 0.12 0.14 0.23 -0.04 3.65 4.10 3fehA1 HIS 323 H 0.08 0.45 -0.19 -0.55 8.41 8.20 3fehA1 HIS 323 HA 0.12 0.10 0.65 -0.75 4.63 4.74 3fehA1 HIS 323 HB2 0.05 -0.01 0.04 -0.04 3.26 3.30 3fehA1 HIS 323 HB3 0.05 0.00 -0.05 -0.04 3.20 3.16 3fehA1 HIS 323 HD2 0.07 0.07 -0.12 -0.04 6.97 6.93 3fehA1 HIS 323 HE1 -0.02 0.07 0.05 -0.04 7.75 7.81 3fehA1 GLY 324 H -0.16 0.15 0.24 -0.55 8.43 8.12 3fehA1 GLY 324 HA2 -0.69 0.31 0.60 -0.51 4.01 3.73 3fehA1 GLY 324 HA3 -1.82 -0.02 0.16 -0.51 4.01 1.82 3fehA1 ILE 325 H -0.20 0.76 0.34 -0.55 8.25 8.60 3fehA1 ILE 325 HA -0.09 0.21 0.76 -0.75 4.18 4.30 3fehA1 ILE 325 HB 0.20 -0.09 0.03 -0.04 1.89 1.99 3fehA1 ILE 325 HG12 -0.06 0.05 -0.08 -0.04 1.49 1.36 3fehA1 ILE 325 HG13 -0.02 -0.07 -0.44 -0.04 1.21 0.65 3fehA1 ILE 325 HG23 0.19 0.01 -0.18 -0.04 0.93 0.92 3fehA1 ILE 325 HD13 0.03 -0.01 -0.17 -0.04 0.88 0.69 3fehA1 THR 326 H -0.02 0.76 0.23 -0.55 8.28 8.70 3fehA1 THR 326 HA 0.01 0.25 1.04 -0.75 4.39 4.94 3fehA1 THR 326 HB 0.00 -0.06 0.02 -0.04 4.32 4.24 3fehA1 THR 326 HG23 -0.01 -0.03 -0.17 -0.04 1.22 0.97 3fehA1 ILE 327 H 0.07 0.75 0.33 -0.55 8.25 8.85 3fehA1 ILE 327 HA 0.03 0.30 1.20 -0.75 4.18 4.96 3fehA1 ILE 327 HB 0.21 -0.08 0.15 -0.04 1.89 2.13 3fehA1 ILE 327 HG12 -0.23 0.03 -0.06 -0.04 1.49 1.19 3fehA1 ILE 327 HG13 -0.03 -0.05 -0.24 -0.04 1.21 0.85 3fehA1 ILE 327 HG23 0.10 0.01 -0.25 -0.04 0.93 0.75 3fehA1 ILE 327 HD13 -0.96 -0.01 -0.13 -0.04 0.88 -0.26 3fehA1 VAL 328 H 0.03 0.69 0.31 -0.55 8.24 8.72 3fehA1 VAL 328 HA -0.05 0.14 0.93 -0.75 4.13 4.39 3fehA1 VAL 328 HB -0.01 -0.10 0.19 -0.04 2.12 2.16 3fehA1 VAL 328 HG13 -0.06 0.04 -0.05 -0.04 0.97 0.86 3fehA1 VAL 328 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.81 3fehA1 THR 329 H -0.11 0.70 0.42 -0.55 8.28 8.74 3fehA1 THR 329 HA -0.60 0.23 0.81 -0.75 4.39 4.08 3fehA1 THR 329 HB -0.22 0.04 0.15 -0.04 4.32 4.25 3fehA1 THR 329 HG23 0.38 0.03 -0.14 -0.04 1.22 1.44 3fehA1 PRO 330 HA -0.12 0.11 0.45 -0.51 4.44 4.36 3fehA1 PRO 330 HB2 -0.06 -0.04 0.01 -0.04 2.28 2.14 3fehA1 PRO 330 HB3 -0.07 0.02 0.14 -0.04 2.02 2.07 3fehA1 PRO 330 HG2 -0.08 -0.02 0.11 -0.04 2.03 2.00 3fehA1 PRO 330 HG3 -0.19 0.30 0.24 -0.04 2.03 2.33 3fehA1 PRO 330 HD2 -0.39 0.00 0.17 -0.04 3.68 3.42 3fehA1 PRO 330 HD3 -1.19 0.16 0.02 -0.04 3.65 2.60 3fehA1 ASP 331 H -0.11 -0.10 -0.52 -0.55 8.40 7.13 3fehA1 ASP 331 HA -0.06 0.21 0.76 -0.75 4.63 4.79 3fehA1 ARG 332 H -0.13 0.03 0.02 -0.55 8.46 7.83 3fehA1 ARG 332 HA -0.19 0.21 0.92 -0.75 4.34 4.53 3fehA1 ARG 332 HB2 -0.42 -0.04 -0.07 -0.04 1.90 1.33 3fehA1 ARG 332 HB3 -0.62 0.04 0.09 -0.04 1.80 1.27 3fehA1 ARG 332 HG2 -0.15 0.12 -0.13 -0.04 1.67 1.47 3fehA1 ARG 332 HG3 -0.09 -0.14 -0.41 -0.04 1.67 0.99 3fehA1 ARG 332 HD2 0.06 -0.03 -0.05 -0.04 3.22 3.16 3fehA1 ARG 332 HD3 -0.28 0.04 -0.02 -0.04 3.22 2.93 3fehA1 LYS 333 H -0.37 0.22 0.22 -0.55 8.42 7.94 3fehA1 LYS 333 HA -0.21 0.29 0.89 -0.75 4.32 4.54 3fehA1 LYS 333 HB2 -0.15 -0.01 -0.01 -0.04 1.87 1.66 3fehA1 LYS 333 HB3 -0.16 -0.02 0.01 -0.04 1.79 1.58 3fehA1 LYS 333 HG2 -0.08 -0.02 -0.11 -0.04 1.46 1.21 3fehA1 LYS 333 HG3 -0.08 0.05 -0.00 -0.04 1.46 1.38 3fehA1 PHE 334 H -0.06 0.63 0.28 -0.55 8.34 8.64 3fehA1 PHE 334 HA -0.25 0.13 1.00 -0.75 4.62 4.74 3fehA1 PHE 334 HB2 -0.07 0.02 0.14 -0.04 3.15 3.19 3fehA1 PHE 334 HB3 -0.44 0.00 -0.05 -0.04 3.06 2.53 3fehA1 PHE 334 HD2 -0.06 0.03 -0.03 -0.04 7.28 7.18 3fehA1 PHE 334 HE2 0.04 0.01 -0.03 -0.04 7.38 7.36 3fehA1 PHE 334 HZ 0.05 -0.00 -0.01 -0.04 7.32 7.32 3fehA1 LEU 335 H -0.28 0.17 0.19 -0.55 8.37 7.89 3fehA1 LEU 335 HA -0.15 0.32 1.01 -0.75 4.35 4.77 3fehA1 PHE 336 H 0.00 0.77 0.41 -0.55 8.34 8.96 3fehA1 PHE 336 HA 0.05 0.31 0.96 -0.75 4.62 5.20 3fehA1 PHE 336 HB2 -0.16 -0.06 -0.01 -0.04 3.15 2.88 3fehA1 PHE 336 HB3 -0.31 -0.02 -0.00 -0.04 3.06 2.68 3fehA1 PHE 336 HD2 -0.38 0.08 -0.16 -0.04 7.28 6.77 3fehA1 PHE 336 HE2 -0.31 0.01 -0.18 -0.04 7.38 6.85 3fehA1 PHE 336 HZ -0.34 0.01 -0.16 -0.04 7.32 6.78 3fehA1 ALA 337 H 0.25 0.50 0.22 -0.55 8.40 8.82 3fehA1 ALA 337 HA 0.14 0.22 0.71 -0.75 4.34 4.67 3fehA1 ALA 337 HB3 0.13 0.03 -0.10 -0.04 1.41 1.43 3fehA1 CYS 338 H 0.20 0.86 0.14 -0.55 8.50 9.16 3fehA1 CYS 338 HA 0.28 0.14 0.90 -0.75 4.58 5.14 3fehA1 CYS 338 HB2 0.15 0.11 0.07 -0.04 2.97 3.26 3fehA1 CYS 338 HB3 0.10 -0.18 0.01 -0.04 2.97 2.86 3fehA1 GLU 339 H -0.38 0.21 0.18 -0.55 8.60 8.06 3fehA1 GLU 339 HA -0.99 0.07 0.33 -0.75 4.29 2.94 3fehA1 GLU 339 HB2 -2.42 0.05 0.11 -0.04 2.09 -0.20 3fehA1 GLU 339 HB3 -0.66 -0.05 0.12 -0.04 1.99 1.35 3fehA1 GLU 339 HG2 -0.39 -0.03 -0.17 -0.04 2.34 1.71 3fehA1 GLU 339 HG3 -0.88 0.02 0.10 -0.04 2.34 1.54 3fehA1 THR 340 H -0.09 0.07 -0.04 -0.55 8.28 7.68 3fehA1 THR 340 HA 0.04 0.32 0.93 -0.75 4.39 4.92 3fehA1 THR 340 HB -0.10 -0.06 0.16 -0.04 4.32 4.28 3fehA1 THR 340 HG23 -0.12 0.05 -0.16 -0.04 1.22 0.95 3fehA1 GLU 341 H -0.32 0.23 0.18 -0.55 8.60 8.15 3fehA1 GLU 341 HA -0.53 0.18 0.45 -0.75 4.29 3.63 3fehA1 GLU 341 HB2 -0.20 -0.01 0.15 -0.04 2.09 1.99 3fehA1 GLU 341 HB3 -0.16 0.07 -0.00 -0.04 1.99 1.85 3fehA1 GLU 341 HG2 -0.36 0.05 0.02 -0.04 2.34 2.00 3fehA1 GLU 341 HG3 -0.55 -0.00 0.03 -0.04 2.34 1.78 3fehA1 SER 342 H -0.13 0.09 0.01 -0.55 8.46 7.89 3fehA1 SER 342 HA -0.08 0.15 0.48 -0.75 4.49 4.29 3fehA1 SER 342 HB2 -0.08 0.09 0.02 -0.04 3.95 3.95 3fehA1 SER 342 HB3 -0.07 0.07 0.08 -0.04 3.93 3.97 3fehA1 ASP 343 H -0.09 -0.02 -0.41 -0.55 8.40 7.34 3fehA1 ASP 343 HA -0.07 0.14 0.43 -0.75 4.63 4.38 3fehA1 ASP 343 HB2 -0.02 -0.04 0.09 -0.04 2.71 2.70 3fehA1 ASP 343 HB3 0.16 0.10 -0.06 -0.04 2.70 2.86 3fehA1 GLN 344 H -0.04 0.26 -0.30 -0.55 8.47 7.85 3fehA1 GLN 344 HA 0.09 0.06 0.19 -0.75 4.36 3.95 3fehA1 GLN 344 HB2 0.05 0.05 0.08 -0.04 2.15 2.28 3fehA1 GLN 344 HB3 -0.02 0.09 0.15 -0.04 2.02 2.19 3fehA1 GLN 344 HG2 -0.02 -0.04 -0.17 -0.04 2.40 2.14 3fehA1 GLN 344 HG3 0.03 0.10 -0.23 -0.04 2.39 2.24 3fehA1 GLN 344 HE21 0.20 -0.08 0.04 -0.04 6.97 7.09 3fehA1 GLN 344 HE22 0.03 0.58 0.03 -0.04 7.69 8.30 3fehA1 ARG 345 H -0.04 0.53 -0.18 -0.55 8.46 8.22 3fehA1 ARG 345 HA 0.02 0.03 0.29 -0.75 4.34 3.93 3fehA1 GLU 346 H -0.11 0.51 -0.23 -0.55 8.60 8.22 3fehA1 GLU 346 HA -0.19 0.01 0.42 -0.75 4.29 3.78 3fehA1 GLU 346 HB2 -0.28 0.10 0.20 -0.04 2.09 2.07 3fehA1 GLU 346 HB3 -0.44 -0.03 -0.02 -0.04 1.99 1.46 3fehA1 GLU 346 HG2 -0.18 -0.03 0.05 -0.04 2.34 2.15 3fehA1 GLU 346 HG3 -0.14 0.08 0.12 -0.04 2.34 2.36 3fehA1 TRP 347 H -0.09 0.64 -0.17 -0.55 7.97 7.80 3fehA1 TRP 347 HA -0.54 0.02 0.37 -0.75 4.62 3.72 3fehA1 TRP 347 HB2 -0.32 0.08 0.01 -0.04 3.23 2.96 3fehA1 TRP 347 HB3 -0.77 -0.02 -0.15 -0.04 3.23 2.25 3fehA1 TRP 347 HD1 -0.18 -0.04 -0.22 -0.04 7.22 6.74 3fehA1 TRP 347 HE1 -0.17 -0.01 -0.25 -0.04 10.20 9.74 3fehA1 TRP 347 HE3 -0.97 -0.02 -0.09 -0.04 7.59 6.48 3fehA1 TRP 347 HZ2 -0.29 0.02 -0.30 -0.04 7.44 6.82 3fehA1 TRP 347 HZ3 -0.15 0.00 -0.21 -0.04 7.13 6.73 3fehA1 TRP 347 HH2 -0.14 0.04 -0.50 -0.04 7.19 6.54 3fehA1 VAL 348 H -0.08 0.62 -0.20 -0.55 8.24 8.03 3fehA1 VAL 348 HA 0.01 0.01 0.28 -0.75 4.13 3.67 3fehA1 VAL 348 HB -0.05 0.11 0.17 -0.04 2.12 2.31 3fehA1 VAL 348 HG13 -0.03 -0.02 -0.15 -0.04 0.97 0.73 3fehA1 VAL 348 HG23 -0.29 0.05 -0.04 -0.04 0.95 0.63 3fehA1 ALA 349 H -0.11 0.47 -0.29 -0.55 8.40 7.93 3fehA1 ALA 349 HA -0.02 0.01 0.24 -0.75 4.34 3.82 3fehA1 ALA 349 HB3 -0.08 0.03 0.06 -0.04 1.41 1.38 3fehA1 ALA 350 H -0.23 0.39 -0.24 -0.55 8.40 7.77 3fehA1 ALA 350 HA -0.09 0.05 0.36 -0.75 4.34 3.91 3fehA1 ALA 350 HB3 -0.27 0.02 -0.00 -0.04 1.41 1.12 3fehA1 PHE 351 H -0.19 0.55 -0.24 -0.55 8.34 7.91 3fehA1 PHE 351 HA -0.01 0.05 0.26 -0.75 4.62 4.16 3fehA1 PHE 351 HB2 -0.01 0.18 0.08 -0.04 3.15 3.35 3fehA1 PHE 351 HB3 -0.01 -0.05 -0.08 -0.04 3.06 2.88 3fehA1 PHE 351 HD2 -0.02 -0.02 -0.15 -0.04 7.28 7.05 3fehA1 PHE 351 HE2 -0.26 -0.05 -0.18 -0.04 7.38 6.85 3fehA1 PHE 351 HZ -1.18 -0.05 -0.17 -0.04 7.32 5.88 3fehA1 GLN 352 H 0.08 0.39 -0.35 -0.55 8.47 8.05 3fehA1 GLN 352 HA 0.07 -0.00 0.41 -0.75 4.36 4.08 3fehA1 GLN 352 HB2 0.03 0.09 0.12 -0.04 2.15 2.35 3fehA1 GLN 352 HB3 0.03 -0.05 -0.02 -0.04 2.02 1.95 3fehA1 GLN 352 HG2 0.08 0.04 0.01 -0.04 2.40 2.49 3fehA1 GLN 352 HG3 0.05 -0.05 -0.04 -0.04 2.39 2.31 3fehA1 GLN 352 HE21 0.06 -0.02 0.06 -0.04 6.97 7.03 3fehA1 GLN 352 HE22 0.07 0.07 0.05 -0.04 7.69 7.84 3fehA1 LYS 353 H 0.02 0.39 -0.39 -0.55 8.42 7.90 3fehA1 LYS 353 HA 0.01 -0.01 0.41 -0.75 4.32 3.97 3fehA1 ALA 354 H 0.03 0.30 -0.38 -0.55 8.40 7.81 3fehA1 ALA 354 HA -0.03 0.05 0.39 -0.75 4.34 4.00 3fehA1 ALA 354 HB3 -0.07 0.08 0.04 -0.04 1.41 1.43 3fehA1 VAL 355 H 0.02 0.31 -0.15 -0.55 8.24 7.87 3fehA1 VAL 355 HA -0.01 0.20 0.40 -0.75 4.13 3.97 3fehA1 VAL 355 HB 0.05 -0.01 0.19 -0.04 2.12 2.30 3fehA1 VAL 355 HG13 0.06 -0.03 -0.02 -0.04 0.97 0.95 3fehA1 VAL 355 HG23 0.06 0.05 -0.12 -0.04 0.95 0.89 3fehA1 ASP 356 H 0.02 0.60 -0.26 -0.55 8.40 8.21 3fehA1 ASP 356 HA 0.03 -0.06 0.29 -0.75 4.63 4.13 3fehA1 ASP 356 HB2 0.01 0.12 0.07 -0.04 2.71 2.88 3fehA1 ASP 356 HB3 0.02 -0.09 0.08 -0.04 2.70 2.66 3fehA1 ARG 357 H 0.00 0.30 -0.60 -0.55 8.46 7.62 3fehA1 ARG 357 HA 0.01 0.07 0.73 -0.75 4.34 4.40 3fehA1 PRO 358 HA 0.03 -0.02 0.39 -0.51 4.44 4.33 3fehA1 PRO 358 HB2 0.03 -0.01 -0.02 -0.04 2.28 2.23 3fehA1 PRO 358 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 3fehA1 PRO 358 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 3fehA1 PRO 358 HG3 0.02 0.06 0.11 -0.04 2.03 2.18 3fehA1 PRO 358 HD2 0.02 0.08 0.19 -0.04 3.68 3.93 3fehA1 PRO 358 HD3 0.02 0.21 0.34 -0.04 3.65 4.17 3fehA1 MET 359 H 0.05 0.06 0.11 -0.55 8.47 8.14 3fehA1 MET 359 HA 0.07 0.21 0.36 -0.75 4.52 4.40 3fehA1 MET 359 HB2 0.07 -0.02 0.11 -0.04 2.15 2.27 3fehA1 MET 359 HB3 0.09 0.04 0.08 -0.04 2.03 2.20 3fehA1 MET 359 HG2 0.08 -0.03 0.12 -0.04 2.63 2.76 3fehA1 MET 359 HG3 0.13 -0.00 0.08 -0.04 2.56 2.72 3fehA1 MET 359 HE3 0.17 0.01 0.02 -0.04 2.10 2.25