============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 3 0.840 60.053 50.350 -20.597 -99.200 -91.000 PHE 15 1.000 56.780 71.462 -34.290 -99.200 -91.000 TYR 23 0.840 53.789 72.854 -43.346 -99.200 -91.000 PHE 26 1.000 57.419 68.957 -38.451 -99.200 -91.000 TYR 32 0.840 47.470 48.292 -33.239 -99.200 -91.000 PHE 35 1.000 42.289 53.443 -37.664 -99.200 -91.000 PHE 81 1.000 38.287 81.625 -48.434 -99.200 -91.000 HIS 83 0.900 41.452 86.920 -58.784 -99.200 -91.000 HIS 84 0.900 41.612 91.404 -52.735 -99.200 -91.000 PHE 90 1.000 34.846 88.830 -64.218 -99.200 -91.000 TYR 101 0.840 27.517 73.792 -60.424 -99.200 -91.000 PHE 105 1.000 17.612 73.566 -63.314 -99.200 -91.000 TYR 165 0.840 30.102 66.521 -57.869 -99.200 -91.000 HIS 185 0.900 44.080 100.321 -48.709 -99.200 -91.000 TYR 190 0.840 30.686 99.492 -54.683 -99.200 -91.000 PHE 214 1.000 46.103 101.159 -41.174 -99.200 -91.000 TYR 221 0.840 31.844 98.065 -42.480 -99.200 -91.000 TYR 226 0.840 27.367 93.360 -44.641 -99.200 -91.000 TYR 280 0.840 52.853 73.907 -30.834 -99.200 -91.000 TYR 285 0.840 46.045 83.873 -27.818 -99.200 -91.000 PHE 289 1.000 41.255 83.625 -26.888 -99.200 -91.000 HIS 304 0.900 55.303 70.228 -47.621 -99.200 -91.000 TYR 332 0.840 51.094 83.039 -72.281 -99.200 -91.000 PHE 333 1.000 50.798 72.145 -70.867 -99.200 -91.000 PHE 334 1.000 55.618 76.460 -76.169 -99.200 -91.000 TYR 343 0.840 50.605 84.533 -59.071 -99.200 -91.000 HIS 352 0.900 34.757 67.791 -60.149 -99.200 -91.000 PHE 354 1.000 46.041 67.891 -56.783 -99.200 -91.000 TYR 357 0.840 47.216 62.081 -55.116 -99.200 -91.000 HIS 364 0.900 48.470 55.233 -46.639 -99.200 -91.000 TYR 382 0.840 46.924 71.218 -29.478 -99.200 -91.000 PHE 388 1.000 54.934 66.286 -33.725 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nfbB1 THR 10 HA 0.03 0.00 0.19 -0.75 4.39 3.86 1nfbB1 THR 10 HB 0.04 -0.07 0.11 -0.04 4.32 4.36 1nfbB1 THR 10 HG23 0.12 -0.10 -0.13 -0.04 1.22 1.07 1nfbB1 SER 11 H 0.04 0.10 0.08 -0.55 8.46 8.13 1nfbB1 SER 11 HA 0.02 -0.02 0.30 -0.75 4.49 4.03 1nfbB1 SER 11 HB2 0.02 -0.02 0.15 -0.04 3.95 4.05 1nfbB1 SER 11 HB3 0.02 -0.04 -0.12 -0.04 3.93 3.74 1nfbB1 TYR 12 H 0.12 -0.11 -0.18 -0.55 8.29 7.57 1nfbB1 TYR 12 HA -0.01 0.32 1.08 -0.75 4.56 5.20 1nfbB1 TYR 12 HB2 -0.00 0.08 -0.13 -0.04 3.06 2.97 1nfbB1 TYR 12 HB3 -0.00 -0.16 -0.01 -0.04 2.98 2.77 1nfbB1 TYR 12 HD2 -0.00 -0.05 -0.07 -0.04 7.15 6.99 1nfbB1 TYR 12 HE2 0.00 -0.06 -0.10 -0.04 6.85 6.65 1nfbB1 VAL 13 H -0.01 -0.07 0.05 -0.55 8.24 7.65 1nfbB1 VAL 13 HA -0.15 -0.05 0.39 -0.75 4.13 3.56 1nfbB1 VAL 13 HB -0.12 -0.04 -0.01 -0.04 2.12 1.90 1nfbB1 VAL 13 HG13 -0.08 -0.03 -0.37 -0.04 0.97 0.45 1nfbB1 VAL 13 HG23 -0.21 0.14 0.05 -0.04 0.95 0.90 1nfbB1 PRO 14 HA -0.16 0.05 0.27 -0.51 4.44 4.09 1nfbB1 PRO 14 HB2 -0.03 0.06 0.14 -0.04 2.28 2.41 1nfbB1 PRO 14 HB3 0.04 0.04 0.19 -0.04 2.02 2.25 1nfbB1 PRO 14 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 1nfbB1 PRO 14 HG3 0.12 0.02 0.08 -0.04 2.03 2.20 1nfbB1 PRO 14 HD2 -0.07 0.13 0.09 -0.04 3.68 3.79 1nfbB1 PRO 14 HD3 -0.04 -0.01 0.19 -0.04 3.65 3.75 1nfbB1 ASP 15 H -0.02 0.25 0.19 -0.55 8.40 8.26 1nfbB1 ASP 15 HA -0.04 0.16 0.70 -0.75 4.63 4.69 1nfbB1 ASP 15 HB2 0.01 0.09 -0.13 -0.04 2.71 2.63 1nfbB1 ASP 15 HB3 0.02 -0.10 0.03 -0.04 2.70 2.60 1nfbB1 ASP 16 H -0.01 0.24 0.14 -0.55 8.40 8.22 1nfbB1 ASP 16 HA 0.00 0.16 0.93 -0.75 4.63 4.97 1nfbB1 ASP 16 HB2 -0.02 0.03 -0.03 -0.04 2.71 2.65 1nfbB1 ASP 16 HB3 -0.00 0.01 0.02 -0.04 2.70 2.68 1nfbB1 GLY 17 H 0.02 0.02 0.09 -0.55 8.43 8.01 1nfbB1 GLY 17 HA2 0.04 0.03 0.40 -0.51 4.01 3.98 1nfbB1 GLY 17 HA3 0.05 0.01 0.21 -0.51 4.01 3.78 1nfbB1 LEU 18 H 0.11 0.47 0.33 -0.55 8.37 8.74 1nfbB1 LEU 18 HA 0.04 0.19 0.92 -0.75 4.35 4.74 1nfbB1 LEU 18 HB2 -0.01 -0.02 -0.12 -0.04 1.64 1.46 1nfbB1 LEU 18 HB3 -0.03 -0.02 -0.02 -0.04 1.64 1.53 1nfbB1 LEU 18 HG -0.06 0.03 -0.08 -0.04 1.64 1.48 1nfbB1 LEU 18 HD13 -0.01 0.02 -0.20 -0.04 0.93 0.70 1nfbB1 LEU 18 HD23 0.01 -0.04 0.00 -0.04 0.89 0.82 1nfbB1 THR 19 H 0.04 0.07 0.15 -0.55 8.28 8.00 1nfbB1 THR 19 HA 0.17 0.31 0.58 -0.75 4.39 4.70 1nfbB1 THR 19 HB 0.03 -0.21 0.12 -0.04 4.32 4.23 1nfbB1 THR 19 HG23 0.08 -0.05 0.05 -0.04 1.22 1.27 1nfbB1 ALA 20 H 0.19 0.36 0.19 -0.55 8.40 8.60 1nfbB1 ALA 20 HA -0.43 0.05 0.27 -0.75 4.34 3.48 1nfbB1 ALA 20 HB3 -0.13 0.05 0.05 -0.04 1.41 1.34 1nfbB1 GLN 21 H -0.01 0.17 -0.25 -0.55 8.47 7.83 1nfbB1 GLN 21 HA -0.17 0.09 0.39 -0.75 4.36 3.92 1nfbB1 GLN 21 HB2 0.12 0.11 0.09 -0.04 2.15 2.43 1nfbB1 GLN 21 HB3 0.03 -0.09 0.11 -0.04 2.02 2.04 1nfbB1 GLN 21 HG2 0.15 -0.03 0.00 -0.04 2.40 2.49 1nfbB1 GLN 21 HG3 0.14 0.08 0.01 -0.04 2.39 2.57 1nfbB1 GLN 21 HE21 0.04 -0.00 -0.05 -0.04 6.97 6.92 1nfbB1 GLN 21 HE22 0.08 0.01 -0.03 -0.04 7.69 7.71 1nfbB1 GLN 22 H -0.03 0.12 -0.05 -0.55 8.47 7.97 1nfbB1 GLN 22 HA -0.06 0.03 0.27 -0.75 4.36 3.85 1nfbB1 GLN 22 HB2 -0.04 0.02 0.13 -0.04 2.15 2.21 1nfbB1 GLN 22 HB3 -0.02 -0.01 0.13 -0.04 2.02 2.08 1nfbB1 GLN 22 HG2 -0.03 0.09 0.06 -0.04 2.40 2.48 1nfbB1 GLN 22 HG3 -0.06 0.07 -0.17 -0.04 2.39 2.19 1nfbB1 GLN 22 HE21 0.02 0.13 0.08 -0.04 6.97 7.16 1nfbB1 GLN 22 HE22 0.02 0.01 0.09 -0.04 7.69 7.76 1nfbB1 LEU 23 H -0.24 0.07 -1.41 -0.55 8.37 6.25 1nfbB1 LEU 23 HA -0.31 0.19 1.02 -0.75 4.35 4.50 1nfbB1 LEU 23 HB2 -0.30 -0.05 -0.19 -0.04 1.64 1.06 1nfbB1 LEU 23 HB3 -0.50 0.11 -0.12 -0.04 1.64 1.08 1nfbB1 LEU 23 HG -1.78 -0.00 -0.39 -0.04 1.64 -0.58 1nfbB1 LEU 23 HD13 -0.44 -0.02 0.05 -0.04 0.93 0.49 1nfbB1 LEU 23 HD23 -0.53 -0.01 -0.21 -0.04 0.89 0.10 1nfbB1 PHE 24 H -0.35 0.60 0.31 -0.55 8.34 8.35 1nfbB1 PHE 24 HA -0.34 0.07 1.00 -0.75 4.62 4.60 1nfbB1 PHE 24 HB2 -1.33 0.17 0.10 -0.04 3.15 2.05 1nfbB1 PHE 24 HB3 -0.54 -0.12 0.18 -0.04 3.06 2.53 1nfbB1 PHE 24 HD2 -0.64 0.07 0.02 -0.04 7.28 6.69 1nfbB1 PHE 24 HE2 -1.27 -0.03 -0.16 -0.04 7.38 5.87 1nfbB1 PHE 24 HZ -2.39 0.01 -0.18 -0.04 7.32 4.72 1nfbB1 ASN 25 H -0.16 0.51 0.01 -0.55 8.53 8.35 1nfbB1 ASN 25 HA 0.02 0.13 0.89 -0.75 4.76 5.05 1nfbB1 ASN 25 HB2 0.06 -0.01 0.02 -0.04 2.88 2.91 1nfbB1 ASN 25 HB3 0.00 0.04 0.04 -0.04 2.79 2.83 1nfbB1 ASN 25 HD21 0.06 -0.02 0.04 -0.04 7.03 7.06 1nfbB1 ASN 25 HD22 0.05 0.01 0.02 -0.04 7.74 7.78 1nfbB1 CYS 26 H -0.10 0.17 -0.40 -0.55 8.50 7.62 1nfbB1 CYS 26 HA -0.04 0.07 0.69 -0.75 4.58 4.56 1nfbB1 CYS 26 HB2 -0.09 0.08 -0.06 -0.04 2.97 2.86 1nfbB1 CYS 26 HB3 -0.05 0.01 -0.07 -0.04 2.97 2.81 1nfbB1 GLY 27 H -0.03 0.14 0.04 -0.55 8.43 8.03 1nfbB1 GLY 27 HA2 -0.03 -0.02 0.25 -0.51 4.01 3.70 1nfbB1 GLY 27 HA3 -0.04 0.05 0.34 -0.51 4.01 3.85 1nfbB1 ASP 28 H -0.06 -0.10 -0.49 -0.55 8.40 7.20 1nfbB1 ASP 28 HA -0.09 0.26 0.77 -0.75 4.63 4.82 1nfbB1 ASP 28 HB2 -0.12 -0.18 0.17 -0.04 2.71 2.53 1nfbB1 ASP 28 HB3 -0.16 -0.08 0.06 -0.04 2.70 2.48 1nfbB1 GLY 29 H -0.04 0.04 0.16 -0.55 8.43 8.04 1nfbB1 GLY 29 HA2 -0.01 -0.04 0.38 -0.51 4.01 3.82 1nfbB1 GLY 29 HA3 -0.02 0.20 0.71 -0.51 4.01 4.39 1nfbB1 LEU 30 H -0.02 -0.02 0.14 -0.55 8.37 7.92 1nfbB1 LEU 30 HA 0.01 0.19 0.67 -0.75 4.35 4.47 1nfbB1 LEU 30 HB2 0.02 -0.08 0.01 -0.04 1.64 1.56 1nfbB1 LEU 30 HB3 0.06 0.11 -0.05 -0.04 1.64 1.72 1nfbB1 LEU 30 HG -0.20 -0.17 0.02 -0.04 1.64 1.25 1nfbB1 LEU 30 HD13 -0.75 0.05 -0.07 -0.04 0.93 0.12 1nfbB1 LEU 30 HD23 -0.09 0.05 -0.17 -0.04 0.89 0.64 1nfbB1 THR 31 H 0.07 0.17 0.17 -0.55 8.28 8.15 1nfbB1 THR 31 HA -0.07 0.09 0.57 -0.75 4.39 4.23 1nfbB1 THR 31 HB -0.02 -0.04 0.17 -0.04 4.32 4.39 1nfbB1 THR 31 HG23 -0.00 0.04 0.02 -0.04 1.22 1.23 1nfbB1 TYR 32 H -0.16 0.17 0.13 -0.55 8.29 7.88 1nfbB1 TYR 32 HA 0.05 0.15 0.31 -0.75 4.56 4.31 1nfbB1 TYR 32 HB2 -0.51 -0.07 0.15 -0.04 3.06 2.59 1nfbB1 TYR 32 HB3 -0.65 -0.02 0.08 -0.04 2.98 2.35 1nfbB1 TYR 32 HD2 -0.03 0.05 0.11 -0.04 7.15 7.24 1nfbB1 TYR 32 HE2 0.05 0.04 -0.05 -0.04 6.85 6.85 1nfbB1 ASN 33 H 0.04 -0.04 -0.39 -0.55 8.53 7.59 1nfbB1 ASN 33 HA -0.06 0.32 0.92 -0.75 4.76 5.18 1nfbB1 ASN 33 HB2 0.05 -0.04 0.02 -0.04 2.88 2.87 1nfbB1 ASN 33 HB3 0.04 0.08 0.14 -0.04 2.79 3.02 1nfbB1 ASN 33 HD21 0.48 -0.09 -0.08 -0.04 7.03 7.30 1nfbB1 ASN 33 HD22 0.09 0.15 -0.07 -0.04 7.74 7.87 1nfbB1 ASP 34 H 0.17 0.38 -0.23 -0.55 8.40 8.17 1nfbB1 ASP 34 HA 0.08 0.25 0.68 -0.75 4.63 4.89 1nfbB1 ASP 34 HB2 0.19 -0.01 0.14 -0.04 2.71 2.99 1nfbB1 ASP 34 HB3 0.10 0.02 0.16 -0.04 2.70 2.93 1nfbB1 PHE 35 H -0.05 0.28 -0.30 -0.55 8.34 7.72 1nfbB1 PHE 35 HA 0.05 0.17 0.74 -0.75 4.62 4.83 1nfbB1 PHE 35 HB2 0.15 0.03 -0.00 -0.04 3.15 3.28 1nfbB1 PHE 35 HB3 0.00 -0.03 -0.25 -0.04 3.06 2.75 1nfbB1 PHE 35 HD2 0.32 -0.03 -0.26 -0.04 7.28 7.27 1nfbB1 PHE 35 HE2 0.32 -0.00 -0.24 -0.04 7.38 7.41 1nfbB1 PHE 35 HZ 0.22 0.01 -0.13 -0.04 7.32 7.38 1nfbB1 LEU 36 H 0.25 0.49 0.31 -0.55 8.37 8.87 1nfbB1 LEU 36 HA -0.07 0.15 0.74 -0.75 4.35 4.42 1nfbB1 LEU 36 HB2 0.05 0.02 -0.02 -0.04 1.64 1.64 1nfbB1 LEU 36 HB3 0.01 -0.01 0.02 -0.04 1.64 1.61 1nfbB1 LEU 36 HG -0.02 0.09 -0.36 -0.04 1.64 1.30 1nfbB1 LEU 36 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.81 1nfbB1 LEU 36 HD23 -0.04 -0.00 0.04 -0.04 0.89 0.84 1nfbB1 ILE 37 H -0.01 0.18 0.06 -0.55 8.25 7.94 1nfbB1 ILE 37 HA -0.08 0.21 1.13 -0.75 4.18 4.69 1nfbB1 ILE 37 HB -0.06 -0.06 0.06 -0.04 1.89 1.79 1nfbB1 ILE 37 HG12 -0.00 0.08 -0.26 -0.04 1.49 1.26 1nfbB1 ILE 37 HG13 0.11 -0.14 -0.40 -0.04 1.21 0.74 1nfbB1 ILE 37 HG23 -0.28 0.06 -0.19 -0.04 0.93 0.47 1nfbB1 ILE 37 HD13 0.08 0.00 -0.16 -0.04 0.88 0.76 1nfbB1 LEU 38 H -0.06 0.28 0.17 -0.55 8.37 8.22 1nfbB1 LEU 38 HA -0.03 -0.02 0.41 -0.75 4.35 3.96 1nfbB1 LEU 38 HB2 -0.05 0.15 0.11 -0.04 1.64 1.82 1nfbB1 LEU 38 HB3 -0.03 0.12 -0.04 -0.04 1.64 1.64 1nfbB1 LEU 38 HG -0.01 0.01 -0.01 -0.04 1.64 1.59 1nfbB1 LEU 38 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 1nfbB1 LEU 38 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.69 1nfbB1 PRO 39 HA -0.06 0.04 0.42 -0.51 4.44 4.33 1nfbB1 PRO 39 HB2 -0.05 0.13 0.06 -0.04 2.28 2.38 1nfbB1 PRO 39 HB3 -0.06 -0.06 0.10 -0.04 2.02 1.96 1nfbB1 PRO 39 HG2 -0.03 0.04 0.07 -0.04 2.03 2.07 1nfbB1 PRO 39 HG3 -0.03 -0.04 0.08 -0.04 2.03 1.99 1nfbB1 PRO 39 HD2 -0.03 -0.00 0.22 -0.04 3.68 3.83 1nfbB1 PRO 39 HD3 -0.03 0.11 0.21 -0.04 3.65 3.90 1nfbB1 GLY 40 H -0.05 0.38 0.28 -0.55 8.43 8.50 1nfbB1 GLY 40 HA2 0.01 0.17 0.82 -0.51 4.01 4.51 1nfbB1 GLY 40 HA3 0.01 0.10 0.29 -0.51 4.01 3.90 1nfbB1 TYR 41 H 0.11 0.23 0.05 -0.55 8.29 8.13 1nfbB1 TYR 41 HA -0.06 0.12 0.90 -0.75 4.56 4.77 1nfbB1 TYR 41 HB2 -0.03 0.01 -0.02 -0.04 3.06 2.98 1nfbB1 TYR 41 HB3 -0.01 0.01 0.11 -0.04 2.98 3.04 1nfbB1 TYR 41 HD2 -0.01 -0.01 -0.05 -0.04 7.15 7.03 1nfbB1 TYR 41 HE2 -0.01 -0.05 -0.05 -0.04 6.85 6.69 1nfbB1 ILE 42 H -0.46 0.14 0.12 -0.55 8.25 7.50 1nfbB1 ILE 42 HA -0.64 0.21 0.79 -0.75 4.18 3.79 1nfbB1 ILE 42 HB -0.37 -0.04 0.09 -0.04 1.89 1.53 1nfbB1 ILE 42 HG12 -0.36 0.21 -0.20 -0.04 1.49 1.09 1nfbB1 ILE 42 HG13 -0.26 0.03 -0.17 -0.04 1.21 0.77 1nfbB1 ILE 42 HG23 -0.52 -0.03 -0.08 -0.04 0.93 0.26 1nfbB1 ILE 42 HD13 -0.20 -0.03 -0.07 -0.04 0.88 0.54 1nfbB1 ASP 43 H -0.96 0.21 0.05 -0.55 8.40 7.15 1nfbB1 ASP 43 HA -0.27 0.07 0.47 -0.75 4.63 4.15 1nfbB1 ASP 43 HB2 0.05 -0.04 0.14 -0.04 2.71 2.83 1nfbB1 ASP 43 HB3 -0.34 0.10 -0.27 -0.04 2.70 2.14 1nfbB1 PHE 44 H -0.47 0.29 0.11 -0.55 8.34 7.72 1nfbB1 PHE 44 HA -0.03 0.03 0.35 -0.75 4.62 4.22 1nfbB1 PHE 44 HB2 -0.02 -0.01 0.07 -0.04 3.15 3.15 1nfbB1 PHE 44 HB3 -0.02 0.23 0.21 -0.04 3.06 3.44 1nfbB1 PHE 44 HD2 -0.03 0.13 -0.46 -0.04 7.28 6.88 1nfbB1 PHE 44 HE2 -0.03 0.13 -0.17 -0.04 7.38 7.26 1nfbB1 PHE 44 HZ -0.04 0.05 -0.78 -0.04 7.32 6.52 1nfbB1 THR 45 H 0.16 0.14 0.12 -0.55 8.28 8.15 1nfbB1 THR 45 HA 0.02 0.17 0.73 -0.75 4.39 4.56 1nfbB1 THR 45 HB 0.04 -0.05 0.09 -0.04 4.32 4.36 1nfbB1 THR 45 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 1nfbB1 ALA 46 H 0.06 0.15 0.15 -0.55 8.40 8.22 1nfbB1 ALA 46 HA 0.14 0.18 0.26 -0.75 4.34 4.18 1nfbB1 ALA 46 HB3 0.10 0.01 0.01 -0.04 1.41 1.49 1nfbB1 ASP 47 H 0.05 0.03 -0.20 -0.55 8.40 7.73 1nfbB1 ASP 47 HA 0.02 0.11 0.37 -0.75 4.63 4.39 1nfbB1 ASP 47 HB2 0.01 0.06 0.03 -0.04 2.71 2.77 1nfbB1 ASP 47 HB3 0.02 -0.02 0.07 -0.04 2.70 2.73 1nfbB1 GLN 48 H 0.07 0.34 -0.50 -0.55 8.47 7.83 1nfbB1 GLN 48 HA -0.01 0.10 0.54 -0.75 4.36 4.23 1nfbB1 GLN 48 HB2 0.02 0.13 -0.00 -0.04 2.15 2.26 1nfbB1 GLN 48 HB3 -0.05 -0.02 0.14 -0.04 2.02 2.06 1nfbB1 GLN 48 HG2 0.02 0.01 -0.03 -0.04 2.40 2.36 1nfbB1 GLN 48 HG3 0.06 -0.12 -0.02 -0.04 2.39 2.27 1nfbB1 GLN 48 HE21 0.04 0.01 0.06 -0.04 6.97 7.03 1nfbB1 GLN 48 HE22 -0.02 0.05 0.04 -0.04 7.69 7.72 1nfbB1 VAL 49 H 0.04 0.55 -0.41 -0.55 8.24 7.87 1nfbB1 VAL 49 HA -0.05 0.15 0.56 -0.75 4.13 4.04 1nfbB1 VAL 49 HB 0.04 0.12 0.22 -0.04 2.12 2.46 1nfbB1 VAL 49 HG13 0.01 -0.05 -0.30 -0.04 0.97 0.58 1nfbB1 VAL 49 HG23 0.13 0.03 -0.05 -0.04 0.95 1.02 1nfbB1 ASP 50 H -0.05 0.60 0.38 -0.55 8.40 8.78 1nfbB1 ASP 50 HA -0.02 0.04 0.53 -0.75 4.63 4.42 1nfbB1 ASP 50 HB2 -0.04 0.08 0.20 -0.04 2.71 2.91 1nfbB1 ASP 50 HB3 -0.04 0.01 0.38 -0.04 2.70 3.00 1nfbB1 LEU 51 H -0.01 0.23 0.25 -0.55 8.37 8.29 1nfbB1 LEU 51 HA -0.01 0.02 0.79 -0.75 4.35 4.40 1nfbB1 LEU 51 HB2 -0.01 0.13 0.20 -0.04 1.64 1.92 1nfbB1 LEU 51 HB3 -0.01 -0.09 0.22 -0.04 1.64 1.72 1nfbB1 LEU 51 HG -0.01 0.17 -0.01 -0.04 1.64 1.74 1nfbB1 LEU 51 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.87 1nfbB1 LEU 51 HD23 -0.01 -0.02 -0.23 -0.04 0.89 0.59 1nfbB1 THR 52 H -0.01 -0.07 -0.18 -0.55 8.28 7.47 1nfbB1 THR 52 HA -0.00 0.19 0.35 -0.75 4.39 4.18 1nfbB1 THR 52 HB -0.01 -0.12 0.07 -0.04 4.32 4.22 1nfbB1 THR 52 HG23 -0.00 0.04 -0.13 -0.04 1.22 1.08 1nfbB1 SER 53 H 0.00 0.41 0.04 -0.55 8.46 8.36 1nfbB1 SER 53 HA 0.01 0.11 0.87 -0.75 4.49 4.73 1nfbB1 SER 53 HB2 0.01 -0.03 -0.27 -0.04 3.95 3.62 1nfbB1 SER 53 HB3 0.01 0.15 -0.01 -0.04 3.93 4.04 1nfbB1 ALA 54 H 0.01 0.16 0.07 -0.55 8.40 8.09 1nfbB1 ALA 54 HA 0.01 0.14 1.04 -0.75 4.34 4.78 1nfbB1 ALA 54 HB3 0.01 0.05 -0.01 -0.04 1.41 1.41 1nfbB1 LEU 55 H 0.02 0.28 0.15 -0.55 8.37 8.28 1nfbB1 LEU 55 HA 0.04 0.00 0.33 -0.75 4.35 3.97 1nfbB1 LEU 55 HB2 0.06 0.02 -0.13 -0.04 1.64 1.54 1nfbB1 LEU 55 HB3 0.05 0.01 -0.10 -0.04 1.64 1.56 1nfbB1 LEU 55 HG 0.12 -0.01 -0.43 -0.04 1.64 1.28 1nfbB1 LEU 55 HD13 0.13 -0.01 -0.21 -0.04 0.93 0.80 1nfbB1 LEU 55 HD23 0.16 -0.01 -0.26 -0.04 0.89 0.74 1nfbB1 THR 56 H 0.03 0.52 0.11 -0.55 8.28 8.39 1nfbB1 THR 56 HA 0.03 0.29 0.71 -0.75 4.39 4.66 1nfbB1 THR 56 HB 0.03 0.04 0.04 -0.04 4.32 4.38 1nfbB1 THR 56 HG23 0.06 -0.00 -0.42 -0.04 1.22 0.82 1nfbB1 LYS 57 H 0.02 0.35 0.28 -0.55 8.42 8.51 1nfbB1 LYS 57 HA 0.01 0.13 0.42 -0.75 4.32 4.13 1nfbB1 LYS 57 HB2 0.01 -0.14 0.25 -0.04 1.87 1.95 1nfbB1 LYS 57 HB3 0.01 -0.00 0.06 -0.04 1.79 1.82 1nfbB1 LYS 57 HG2 0.01 0.25 0.14 -0.04 1.46 1.82 1nfbB1 LYS 57 HG3 0.02 0.05 0.22 -0.04 1.46 1.71 1nfbB1 LYS 57 HD2 0.01 -0.06 0.11 -0.04 1.69 1.71 1nfbB1 LYS 57 HD3 0.01 -0.03 0.05 -0.04 1.68 1.67 1nfbB1 LYS 57 HE2 0.03 0.09 -0.14 -0.04 2.99 2.93 1nfbB1 LYS 57 HE3 0.02 -0.09 -0.01 -0.04 2.99 2.86 1nfbB1 LYS 58 H 0.01 -0.01 -0.07 -0.55 8.42 7.80 1nfbB1 LYS 58 HA 0.00 0.24 0.79 -0.75 4.32 4.60 1nfbB1 LYS 58 HB2 0.00 -0.04 0.06 -0.04 1.87 1.85 1nfbB1 LYS 58 HB3 -0.00 0.00 0.02 -0.04 1.79 1.77 1nfbB1 LYS 58 HG2 0.00 0.04 -0.01 -0.04 1.46 1.45 1nfbB1 LYS 58 HG3 0.00 -0.03 -0.08 -0.04 1.46 1.31 1nfbB1 LYS 58 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1nfbB1 LYS 58 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1nfbB1 LYS 58 HE2 0.01 0.00 0.01 -0.04 2.99 2.96 1nfbB1 LYS 58 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 1nfbB1 ILE 59 H 0.01 -0.06 -0.22 -0.55 8.25 7.43 1nfbB1 ILE 59 HA -0.00 0.20 0.72 -0.75 4.18 4.34 1nfbB1 ILE 59 HB 0.01 -0.14 -0.03 -0.04 1.89 1.69 1nfbB1 ILE 59 HG12 0.00 -0.10 -0.05 -0.04 1.49 1.30 1nfbB1 ILE 59 HG13 -0.01 0.03 -0.11 -0.04 1.21 1.07 1nfbB1 ILE 59 HG23 -0.01 0.02 -0.15 -0.04 0.93 0.75 1nfbB1 ILE 59 HD13 -0.01 0.01 -0.25 -0.04 0.88 0.59 1nfbB1 THR 60 H 0.00 0.27 0.18 -0.55 8.28 8.18 1nfbB1 THR 60 HA 0.01 -0.01 1.09 -0.75 4.39 4.72 1nfbB1 THR 60 HB 0.00 -0.04 0.05 -0.04 4.32 4.29 1nfbB1 THR 60 HG23 0.00 0.06 -0.20 -0.04 1.22 1.04 1nfbB1 LEU 61 H 0.01 0.41 0.28 -0.55 8.37 8.52 1nfbB1 LEU 61 HA 0.01 0.19 0.95 -0.75 4.35 4.74 1nfbB1 LEU 61 HB2 0.01 0.32 0.16 -0.04 1.64 2.09 1nfbB1 LEU 61 HB3 0.01 0.13 0.20 -0.04 1.64 1.94 1nfbB1 LEU 61 HG 0.02 -0.09 -0.09 -0.04 1.64 1.44 1nfbB1 LEU 61 HD13 0.04 0.04 -0.25 -0.04 0.93 0.72 1nfbB1 LEU 61 HD23 0.01 -0.05 -0.47 -0.04 0.89 0.34 1nfbB1 LYS 62 H 0.01 0.29 0.28 -0.55 8.42 8.45 1nfbB1 LYS 62 HA 0.00 0.03 0.67 -0.75 4.32 4.27 1nfbB1 LYS 62 HB2 0.01 0.08 0.22 -0.04 1.87 2.14 1nfbB1 LYS 62 HB3 0.01 -0.13 0.13 -0.04 1.79 1.75 1nfbB1 LYS 62 HG2 0.01 0.08 0.14 -0.04 1.46 1.65 1nfbB1 LYS 62 HG3 0.02 0.01 0.19 -0.04 1.46 1.63 1nfbB1 LYS 62 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1nfbB1 LYS 62 HD3 0.01 0.03 0.03 -0.04 1.68 1.70 1nfbB1 LYS 62 HE2 0.01 0.03 0.05 -0.04 2.99 3.04 1nfbB1 LYS 62 HE3 0.00 -0.06 0.09 -0.04 2.99 2.98 1nfbB1 THR 63 H 0.00 0.41 0.15 -0.55 8.28 8.30 1nfbB1 THR 63 HA -0.01 0.21 0.78 -0.75 4.39 4.61 1nfbB1 THR 63 HB -0.02 -0.07 0.07 -0.04 4.32 4.27 1nfbB1 THR 63 HG23 0.00 0.07 -0.06 -0.04 1.22 1.20 1nfbB1 PRO 64 HA 0.01 0.20 0.61 -0.51 4.44 4.74 1nfbB1 PRO 64 HB2 -0.00 -0.12 0.08 -0.04 2.28 2.20 1nfbB1 PRO 64 HB3 -0.00 0.22 0.07 -0.04 2.02 2.28 1nfbB1 PRO 64 HG2 -0.03 -0.09 -0.13 -0.04 2.03 1.75 1nfbB1 PRO 64 HG3 -0.02 0.02 -0.03 -0.04 2.03 1.96 1nfbB1 PRO 64 HD2 -0.02 -0.01 0.17 -0.04 3.68 3.78 1nfbB1 PRO 64 HD3 -0.01 0.38 0.15 -0.04 3.65 4.13 1nfbB1 LEU 65 H -0.01 0.10 -0.35 -0.55 8.37 7.56 1nfbB1 LEU 65 HA -0.01 0.12 0.57 -0.75 4.35 4.27 1nfbB1 LEU 65 HB2 -0.02 0.04 -0.06 -0.04 1.64 1.56 1nfbB1 LEU 65 HB3 -0.03 -0.06 -0.07 -0.04 1.64 1.44 1nfbB1 LEU 65 HG -0.04 -0.02 -0.05 -0.04 1.64 1.49 1nfbB1 LEU 65 HD13 -0.07 0.00 -0.06 -0.04 0.93 0.75 1nfbB1 LEU 65 HD23 -0.08 -0.00 -0.14 -0.04 0.89 0.63 1nfbB1 VAL 66 H 0.00 0.40 0.27 -0.55 8.24 8.36 1nfbB1 VAL 66 HA 0.07 0.26 0.79 -0.75 4.13 4.50 1nfbB1 VAL 66 HB -0.02 -0.07 -0.21 -0.04 2.12 1.78 1nfbB1 VAL 66 HG13 0.00 -0.00 -0.39 -0.04 0.97 0.54 1nfbB1 VAL 66 HG23 0.05 0.04 -0.44 -0.04 0.95 0.55 1nfbB1 SER 67 H 0.09 0.51 0.26 -0.55 8.46 8.78 1nfbB1 SER 67 HA 0.03 0.12 0.85 -0.75 4.49 4.73 1nfbB1 SER 67 HB2 0.04 0.02 0.02 -0.04 3.95 3.98 1nfbB1 SER 67 HB3 0.04 0.01 0.00 -0.04 3.93 3.94 1nfbB1 SER 68 H 0.01 0.50 0.31 -0.55 8.46 8.74 1nfbB1 SER 68 HA -0.06 0.21 0.42 -0.75 4.49 4.31 1nfbB1 SER 68 HB2 -0.02 -0.01 -0.21 -0.04 3.95 3.67 1nfbB1 SER 68 HB3 0.00 -0.14 0.07 -0.04 3.93 3.82 1nfbB1 PRO 69 HA 0.12 0.49 0.38 -0.51 4.44 4.92 1nfbB1 PRO 69 HB2 -0.02 -0.07 0.13 -0.04 2.28 2.27 1nfbB1 PRO 69 HB3 0.02 0.05 -0.06 -0.04 2.02 1.99 1nfbB1 PRO 69 HG2 -0.06 0.03 -0.06 -0.04 2.03 1.89 1nfbB1 PRO 69 HG3 0.14 0.08 -0.11 -0.04 2.03 2.10 1nfbB1 PRO 69 HD2 -0.06 0.04 0.01 -0.04 3.68 3.63 1nfbB1 PRO 69 HD3 -0.15 0.20 0.09 -0.04 3.65 3.75 1nfbB1 MET 70 H 0.07 0.65 -0.20 -0.55 8.47 8.44 1nfbB1 MET 70 HA 0.08 0.19 0.95 -0.75 4.52 4.98 1nfbB1 MET 70 HB2 0.02 -0.00 0.12 -0.04 2.15 2.25 1nfbB1 MET 70 HB3 0.11 -0.05 0.04 -0.04 2.03 2.09 1nfbB1 MET 70 HG2 0.14 0.07 -0.06 -0.04 2.63 2.74 1nfbB1 MET 70 HG3 0.05 0.01 -0.30 -0.04 2.56 2.27 1nfbB1 MET 70 HE3 -0.30 0.00 -0.03 -0.04 2.10 1.73 1nfbB1 ASP 71 H -0.09 0.17 0.18 -0.55 8.40 8.10 1nfbB1 ASP 71 HA -1.45 0.12 0.35 -0.75 4.63 2.89 1nfbB1 ASP 71 HB2 -0.36 0.10 0.17 -0.04 2.71 2.58 1nfbB1 ASP 71 HB3 -0.47 -0.08 0.19 -0.04 2.70 2.29 1nfbB1 THR 72 H 0.12 -0.20 -0.63 -0.55 8.28 7.02 1nfbB1 THR 72 HA 0.08 0.39 0.99 -0.75 4.39 5.09 1nfbB1 THR 72 HB 0.33 -0.07 0.03 -0.04 4.32 4.57 1nfbB1 THR 72 HG23 -0.35 -0.05 -0.18 -0.04 1.22 0.60 1nfbB1 VAL 73 H 0.03 0.08 -0.02 -0.55 8.24 7.77 1nfbB1 VAL 73 HA -0.00 0.30 0.99 -0.75 4.13 4.66 1nfbB1 VAL 73 HB 0.02 -0.00 0.26 -0.04 2.12 2.35 1nfbB1 VAL 73 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 1nfbB1 VAL 73 HG23 -0.07 -0.09 -0.14 -0.04 0.95 0.61 1nfbB1 THR 74 H 0.09 0.24 0.30 -0.55 8.28 8.36 1nfbB1 THR 74 HA 0.05 0.24 1.23 -0.75 4.39 5.15 1nfbB1 THR 74 HB 0.10 0.23 0.05 -0.04 4.32 4.66 1nfbB1 THR 74 HG23 0.04 -0.10 -0.34 -0.04 1.22 0.78 1nfbB1 GLU 75 H 0.02 0.27 0.24 -0.55 8.60 8.58 1nfbB1 GLU 75 HA -0.06 0.11 0.53 -0.75 4.29 4.12 1nfbB1 GLU 75 HB2 0.03 0.05 -0.05 -0.04 2.09 2.09 1nfbB1 GLU 75 HB3 -0.03 -0.06 0.12 -0.04 1.99 1.98 1nfbB1 GLU 75 HG2 0.09 0.09 0.14 -0.04 2.34 2.62 1nfbB1 GLU 75 HG3 0.18 0.08 -0.28 -0.04 2.34 2.28 1nfbB1 ALA 76 H -0.11 0.20 0.12 -0.55 8.40 8.06 1nfbB1 ALA 76 HA -0.08 0.11 0.30 -0.75 4.34 3.92 1nfbB1 ALA 76 HB3 -0.06 0.03 0.10 -0.04 1.41 1.43 1nfbB1 GLY 77 H -0.02 0.06 -0.25 -0.55 8.43 7.68 1nfbB1 GLY 77 HA2 -0.04 0.09 0.44 -0.51 4.01 3.99 1nfbB1 GLY 77 HA3 -0.01 0.09 0.32 -0.51 4.01 3.90 1nfbB1 MET 78 H -0.02 0.17 0.07 -0.55 8.47 8.15 1nfbB1 MET 78 HA -0.03 -0.06 0.37 -0.75 4.52 4.04 1nfbB1 MET 78 HB2 0.00 0.39 0.19 -0.04 2.15 2.70 1nfbB1 MET 78 HB3 0.00 -0.35 0.29 -0.04 2.03 1.94 1nfbB1 MET 78 HG2 0.02 0.14 -0.09 -0.04 2.63 2.66 1nfbB1 MET 78 HG3 0.01 -0.10 -0.28 -0.04 2.56 2.15 1nfbB1 MET 78 HE3 0.01 0.06 -0.23 -0.04 2.10 1.89 1nfbB1 ALA 79 H -0.04 0.50 -0.24 -0.55 8.40 8.07 1nfbB1 ALA 79 HA -0.04 -0.10 0.26 -0.75 4.34 3.71 1nfbB1 ALA 79 HB3 -0.07 0.03 -0.08 -0.04 1.41 1.25 1nfbB1 ILE 80 H -0.12 0.51 -0.14 -0.55 8.25 7.96 1nfbB1 ILE 80 HA -0.20 0.10 0.39 -0.75 4.18 3.71 1nfbB1 ILE 80 HB -0.24 0.05 0.23 -0.04 1.89 1.89 1nfbB1 ILE 80 HG12 -0.19 0.02 0.12 -0.04 1.49 1.40 1nfbB1 ILE 80 HG13 -0.13 0.33 0.23 -0.04 1.21 1.59 1nfbB1 ILE 80 HG23 -0.89 -0.01 -0.05 -0.04 0.93 -0.05 1nfbB1 ILE 80 HD13 -0.12 -0.04 -0.05 -0.04 0.88 0.63 1nfbB1 ALA 81 H -0.13 0.47 -0.03 -0.55 8.40 8.16 1nfbB1 ALA 81 HA -0.13 0.03 0.36 -0.75 4.34 3.86 1nfbB1 ALA 81 HB3 -0.23 -0.01 0.06 -0.04 1.41 1.20 1nfbB1 MET 82 H -0.09 0.64 -0.20 -0.55 8.47 8.28 1nfbB1 MET 82 HA -0.05 -0.07 0.21 -0.75 4.52 3.86 1nfbB1 MET 82 HB2 -0.03 0.22 -0.01 -0.04 2.15 2.29 1nfbB1 MET 82 HB3 -0.03 0.13 -0.13 -0.04 2.03 1.96 1nfbB1 MET 82 HG2 0.03 -0.02 -0.30 -0.04 2.63 2.30 1nfbB1 MET 82 HG3 0.01 -0.20 -0.18 -0.04 2.56 2.14 1nfbB1 MET 82 HE3 0.03 -0.01 -0.10 -0.04 2.10 1.98 1nfbB1 ALA 83 H -0.08 0.61 -0.26 -0.55 8.40 8.12 1nfbB1 ALA 83 HA -0.03 0.24 0.27 -0.75 4.34 4.07 1nfbB1 ALA 83 HB3 -0.07 0.04 0.15 -0.04 1.41 1.48 1nfbB1 LEU 84 H -0.11 0.62 -0.01 -0.55 8.37 8.33 1nfbB1 LEU 84 HA -0.05 -0.01 0.49 -0.75 4.35 4.02 1nfbB1 LEU 84 HB2 -0.09 0.09 0.19 -0.04 1.64 1.79 1nfbB1 LEU 84 HB3 -0.44 -0.07 -0.01 -0.04 1.64 1.08 1nfbB1 LEU 84 HG -0.34 0.14 0.04 -0.04 1.64 1.44 1nfbB1 LEU 84 HD13 -0.61 -0.03 -0.07 -0.04 0.93 0.18 1nfbB1 LEU 84 HD23 -0.53 -0.02 0.02 -0.04 0.89 0.32 1nfbB1 THR 85 H 0.02 0.53 -0.28 -0.55 8.28 8.00 1nfbB1 THR 85 HA 0.18 0.10 0.55 -0.75 4.39 4.46 1nfbB1 THR 85 HB 0.04 -0.08 0.06 -0.04 4.32 4.29 1nfbB1 THR 85 HG23 0.04 0.02 -0.13 -0.04 1.22 1.11 1nfbB1 GLY 86 H 0.04 0.38 -0.71 -0.55 8.43 7.59 1nfbB1 GLY 86 HA2 0.02 0.30 0.17 -0.51 4.01 3.99 1nfbB1 GLY 86 HA3 0.02 0.06 0.68 -0.51 4.01 4.26 1nfbB1 GLY 87 H 0.00 0.55 -0.02 -0.55 8.43 8.41 1nfbB1 GLY 87 HA2 0.01 0.23 0.89 -0.51 4.01 4.63 1nfbB1 GLY 87 HA3 0.01 -0.16 0.29 -0.51 4.01 3.64 1nfbB1 ILE 88 H 0.03 0.19 0.07 -0.55 8.25 7.99 1nfbB1 ILE 88 HA -0.02 0.13 0.34 -0.75 4.18 3.88 1nfbB1 ILE 88 HB 0.03 0.21 -0.41 -0.04 1.89 1.68 1nfbB1 ILE 88 HG12 -0.14 0.03 -0.13 -0.04 1.49 1.22 1nfbB1 ILE 88 HG13 -0.08 0.12 -0.09 -0.04 1.21 1.12 1nfbB1 ILE 88 HG23 0.22 -0.01 -0.31 -0.04 0.93 0.79 1nfbB1 ILE 88 HD13 -0.06 -0.02 -0.23 -0.04 0.88 0.53 1nfbB1 GLY 89 H -0.04 0.29 0.13 -0.55 8.43 8.26 1nfbB1 GLY 89 HA2 0.15 0.11 0.94 -0.51 4.01 4.70 1nfbB1 GLY 89 HA3 0.03 -0.03 0.22 -0.51 4.01 3.71 1nfbB1 PHE 90 H 0.23 0.24 -0.12 -0.55 8.34 8.14 1nfbB1 PHE 90 HA -0.04 0.25 0.57 -0.75 4.62 4.65 1nfbB1 PHE 90 HB2 -0.02 0.04 -0.07 -0.04 3.15 3.06 1nfbB1 PHE 90 HB3 -0.04 -0.06 -0.24 -0.04 3.06 2.67 1nfbB1 PHE 90 HD2 -0.03 -0.08 -0.53 -0.04 7.28 6.60 1nfbB1 PHE 90 HE2 -0.02 0.01 -0.34 -0.04 7.38 6.99 1nfbB1 PHE 90 HZ -0.01 0.05 -0.30 -0.04 7.32 7.02 1nfbB1 ILE 91 H -0.08 0.68 0.17 -0.55 8.25 8.47 1nfbB1 ILE 91 HA -0.03 0.00 0.26 -0.75 4.18 3.65 1nfbB1 ILE 91 HB -0.12 0.01 0.11 -0.04 1.89 1.85 1nfbB1 ILE 91 HG12 -0.12 0.31 0.12 -0.04 1.49 1.76 1nfbB1 ILE 91 HG13 -0.13 0.03 -0.11 -0.04 1.21 0.95 1nfbB1 ILE 91 HG23 -0.24 0.00 -0.00 -0.04 0.93 0.65 1nfbB1 ILE 91 HD13 -0.10 -0.05 -0.27 -0.04 0.88 0.42 1nfbB1 HIS 92 H 0.05 0.28 0.16 -0.55 8.41 8.35 1nfbB1 HIS 92 HA -0.05 0.07 0.37 -0.75 4.63 4.27 1nfbB1 HIS 92 HB2 0.05 -0.05 -0.04 -0.04 3.26 3.18 1nfbB1 HIS 92 HB3 0.04 -0.01 -0.53 -0.04 3.20 2.65 1nfbB1 HIS 92 HD2 0.03 0.47 0.01 -0.04 6.97 7.44 1nfbB1 HIS 92 HE1 0.07 0.18 -0.05 -0.04 7.75 7.91 1nfbB1 HIS 93 H 0.28 0.11 0.05 -0.55 8.41 8.31 1nfbB1 HIS 93 HA -0.01 0.26 0.88 -0.75 4.63 5.00 1nfbB1 HIS 93 HB2 0.04 -0.08 0.22 -0.04 3.26 3.40 1nfbB1 HIS 93 HB3 0.03 0.39 0.05 -0.04 3.20 3.63 1nfbB1 HIS 93 HD2 0.10 -0.03 -0.15 -0.04 6.97 6.85 1nfbB1 HIS 93 HE1 0.07 0.09 -0.46 -0.04 7.75 7.41 1nfbB1 ASN 94 H 0.70 0.21 -0.26 -0.55 8.53 8.63 1nfbB1 ASN 94 HA 0.13 0.15 0.79 -0.75 4.76 5.08 1nfbB1 ASN 94 HB2 0.15 -0.07 0.06 -0.04 2.88 2.97 1nfbB1 ASN 94 HB3 0.18 0.05 0.20 -0.04 2.79 3.18 1nfbB1 ASN 94 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.93 1nfbB1 ASN 94 HD22 -0.05 0.01 0.09 -0.04 7.74 7.76 1nfbB1 CYS 95 H 0.10 0.44 -0.32 -0.55 8.50 8.18 1nfbB1 CYS 95 HA 0.13 0.05 0.35 -0.75 4.58 4.35 1nfbB1 CYS 95 HB2 0.27 -0.04 0.01 -0.04 2.97 3.18 1nfbB1 CYS 95 HB3 0.24 0.20 0.14 -0.04 2.97 3.51 1nfbB1 THR 96 H 0.11 0.15 0.11 -0.55 8.28 8.10 1nfbB1 THR 96 HA 0.07 0.12 0.41 -0.75 4.39 4.23 1nfbB1 THR 96 HB 0.08 0.08 0.14 -0.04 4.32 4.58 1nfbB1 THR 96 HG23 0.06 0.04 0.11 -0.04 1.22 1.39 1nfbB1 PRO 97 HA -0.01 0.12 0.42 -0.51 4.44 4.45 1nfbB1 PRO 97 HB2 -0.07 0.04 0.05 -0.04 2.28 2.27 1nfbB1 PRO 97 HB3 -0.13 0.02 0.16 -0.04 2.02 2.03 1nfbB1 PRO 97 HG2 0.15 0.05 0.12 -0.04 2.03 2.31 1nfbB1 PRO 97 HG3 0.04 0.06 0.15 -0.04 2.03 2.24 1nfbB1 PRO 97 HD2 0.10 0.10 0.22 -0.04 3.68 4.06 1nfbB1 PRO 97 HD3 0.06 0.14 0.25 -0.04 3.65 4.06 1nfbB1 GLU 98 H 0.06 0.03 -0.45 -0.55 8.60 7.70 1nfbB1 GLU 98 HA 0.01 0.14 0.38 -0.75 4.29 4.07 1nfbB1 GLU 98 HB2 0.09 -0.08 0.05 -0.04 2.09 2.11 1nfbB1 GLU 98 HB3 0.07 0.09 -0.04 -0.04 1.99 2.07 1nfbB1 GLU 98 HG2 0.08 0.07 -0.00 -0.04 2.34 2.44 1nfbB1 GLU 98 HG3 0.08 0.06 -0.02 -0.04 2.34 2.42 1nfbB1 PHE 99 H 0.19 0.12 -0.08 -0.55 8.34 8.02 1nfbB1 PHE 99 HA -0.01 0.11 0.38 -0.75 4.62 4.34 1nfbB1 PHE 99 HB2 0.00 -0.02 0.09 -0.04 3.15 3.19 1nfbB1 PHE 99 HB3 -0.00 -0.00 0.02 -0.04 3.06 3.03 1nfbB1 PHE 99 HD2 0.00 -0.02 0.04 -0.04 7.28 7.26 1nfbB1 PHE 99 HE2 0.01 0.03 0.00 -0.04 7.38 7.39 1nfbB1 PHE 99 HZ 0.01 0.03 0.00 -0.04 7.32 7.32 1nfbB1 GLN 100 H 0.00 0.37 -0.40 -0.55 8.47 7.90 1nfbB1 GLN 100 HA -0.31 0.05 0.45 -0.75 4.36 3.79 1nfbB1 GLN 100 HB2 -0.09 -0.03 -0.04 -0.04 2.15 1.95 1nfbB1 GLN 100 HB3 -0.05 0.04 0.05 -0.04 2.02 2.01 1nfbB1 GLN 100 HG2 -0.11 -0.04 -0.34 -0.04 2.40 1.86 1nfbB1 GLN 100 HG3 -0.16 0.12 -0.02 -0.04 2.39 2.28 1nfbB1 GLN 100 HE21 0.08 0.19 -0.04 -0.04 6.97 7.16 1nfbB1 GLN 100 HE22 -0.04 0.47 -0.25 -0.04 7.69 7.83 1nfbB1 ALA 101 H -0.06 0.61 -0.03 -0.55 8.40 8.37 1nfbB1 ALA 101 HA -0.09 0.02 0.35 -0.75 4.34 3.87 1nfbB1 ALA 101 HB3 -0.07 0.04 -0.03 -0.04 1.41 1.30 1nfbB1 ASN 102 H -0.04 0.20 -0.73 -0.55 8.53 7.42 1nfbB1 ASN 102 HA -0.00 0.09 0.54 -0.75 4.76 4.63 1nfbB1 ASN 102 HB2 0.09 0.05 0.07 -0.04 2.88 3.05 1nfbB1 ASN 102 HB3 0.10 0.14 0.15 -0.04 2.79 3.14 1nfbB1 ASN 102 HD21 0.17 -0.00 -0.04 -0.04 7.03 7.12 1nfbB1 ASN 102 HD22 0.38 0.01 -0.01 -0.04 7.74 8.07 1nfbB1 GLU 103 H -0.21 0.41 -0.08 -0.55 8.60 8.17 1nfbB1 GLU 103 HA -0.13 -0.02 0.40 -0.75 4.29 3.79 1nfbB1 GLU 103 HB2 -0.27 0.28 0.23 -0.04 2.09 2.30 1nfbB1 GLU 103 HB3 -0.21 -0.20 0.08 -0.04 1.99 1.62 1nfbB1 GLU 103 HG2 -0.78 0.38 0.21 -0.04 2.34 2.11 1nfbB1 GLU 103 HG3 -0.56 -0.09 0.09 -0.04 2.34 1.74 1nfbB1 VAL 104 H -0.11 0.33 -0.37 -0.55 8.24 7.53 1nfbB1 VAL 104 HA -0.10 -0.01 0.35 -0.75 4.13 3.62 1nfbB1 VAL 104 HB -0.08 0.18 0.04 -0.04 2.12 2.22 1nfbB1 VAL 104 HG13 -0.10 0.02 -0.31 -0.04 0.97 0.54 1nfbB1 VAL 104 HG23 -0.12 0.03 -0.07 -0.04 0.95 0.76 1nfbB1 ARG 105 H -0.05 0.33 -0.18 -0.55 8.46 8.00 1nfbB1 ARG 105 HA -0.03 0.19 0.39 -0.75 4.34 4.14 1nfbB1 ARG 105 HB2 -0.02 0.07 0.25 -0.04 1.90 2.16 1nfbB1 ARG 105 HB3 -0.00 -0.05 0.08 -0.04 1.80 1.79 1nfbB1 ARG 105 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.60 1nfbB1 ARG 105 HG3 -0.02 0.18 0.12 -0.04 1.67 1.91 1nfbB1 ARG 105 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 1nfbB1 ARG 105 HD3 -0.00 -0.02 0.04 -0.04 3.22 3.19 1nfbB1 LYS 106 H -0.02 0.52 -0.09 -0.55 8.42 8.28 1nfbB1 LYS 106 HA 0.03 -0.03 0.32 -0.75 4.32 3.89 1nfbB1 LYS 106 HB2 -0.02 0.09 0.12 -0.04 1.87 2.01 1nfbB1 LYS 106 HB3 0.02 -0.05 -0.02 -0.04 1.79 1.71 1nfbB1 LYS 106 HG2 0.04 -0.02 0.00 -0.04 1.46 1.44 1nfbB1 LYS 106 HG3 0.02 0.08 0.02 -0.04 1.46 1.54 1nfbB1 LYS 106 HD2 0.08 -0.01 -0.04 -0.04 1.69 1.67 1nfbB1 LYS 106 HD3 0.00 -0.06 -0.07 -0.04 1.68 1.51 1nfbB1 LYS 106 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 1nfbB1 LYS 106 HE3 0.05 0.06 -0.03 -0.04 2.99 3.03 1nfbB1 VAL 107 H -0.03 0.36 -0.59 -0.55 8.24 7.43 1nfbB1 VAL 107 HA 0.00 0.00 0.65 -0.75 4.13 4.03 1nfbB1 VAL 107 HB -0.07 0.17 0.14 -0.04 2.12 2.32 1nfbB1 VAL 107 HG13 -0.09 -0.02 -0.15 -0.04 0.97 0.68 1nfbB1 VAL 107 HG23 -0.07 0.07 0.08 -0.04 0.95 0.98 1nfbB1 LYS 108 H -0.03 0.65 0.19 -0.55 8.42 8.68 1nfbB1 LYS 108 HA -0.02 0.14 0.38 -0.75 4.32 4.07 1nfbB1 LYS 108 HB2 -0.03 0.03 0.09 -0.04 1.87 1.91 1nfbB1 LYS 108 HB3 -0.03 -0.05 0.08 -0.04 1.79 1.75 1nfbB1 LYS 108 HG2 -0.07 -0.10 -0.11 -0.04 1.46 1.14 1nfbB1 LYS 108 HG3 -0.06 0.15 -0.09 -0.04 1.46 1.41 1nfbB1 LYS 108 HD2 -0.05 0.27 -0.06 -0.04 1.69 1.81 1nfbB1 LYS 108 HD3 -0.07 -0.24 0.03 -0.04 1.68 1.36 1nfbB1 LYS 108 HE2 -0.03 -0.04 0.03 -0.04 2.99 2.90 1nfbB1 LYS 108 HE3 -0.04 -0.00 -0.20 -0.04 2.99 2.70 1nfbB1 LYS 109 H 0.02 0.33 -0.59 -0.55 8.42 7.63 1nfbB1 LYS 109 HA 0.01 0.12 0.70 -0.75 4.32 4.40 1nfbB1 LYS 109 HB2 0.02 0.25 -0.01 -0.04 1.87 2.09 1nfbB1 LYS 109 HB3 0.03 -0.09 -0.10 -0.04 1.79 1.59 1nfbB1 LYS 109 HG2 0.02 -0.09 -0.04 -0.04 1.46 1.31 1nfbB1 LYS 109 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 1nfbB1 LYS 109 HD2 -0.00 0.13 -0.13 -0.04 1.69 1.65 1nfbB1 LYS 109 HD3 0.00 -0.00 -0.08 -0.04 1.68 1.55 1nfbB1 LYS 109 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 1nfbB1 LYS 109 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 1nfbB1 TYR 110 H 0.13 0.23 -0.14 -0.55 8.29 7.96 1nfbB1 TYR 110 HA -0.00 -0.07 0.35 -0.75 4.56 4.08 1nfbB1 TYR 110 HB2 -0.02 0.10 0.26 -0.04 3.06 3.36 1nfbB1 TYR 110 HB3 -0.04 0.14 0.26 -0.04 2.98 3.29 1nfbB1 TYR 110 HD2 -0.04 0.01 -0.08 -0.04 7.15 7.00 1nfbB1 TYR 110 HE2 -0.07 -0.05 -0.08 -0.04 6.85 6.60 1nfbB1 GLU 111 H -0.28 0.17 0.23 -0.55 8.60 8.18 1nfbB1 GLU 111 HA -0.16 0.16 0.89 -0.75 4.29 4.42 1nfbB1 GLU 111 HB2 -0.20 0.16 0.10 -0.04 2.09 2.11 1nfbB1 GLU 111 HB3 -0.29 -0.08 0.15 -0.04 1.99 1.72 1nfbB1 GLU 111 HG2 -0.60 -0.11 -0.10 -0.04 2.34 1.48 1nfbB1 GLU 111 HG3 -0.26 -0.00 -0.05 -0.04 2.34 1.98 1nfbB1 GLN 112 H -0.14 0.19 0.09 -0.55 8.47 8.07 1nfbB1 GLN 112 HA -0.22 -0.01 0.35 -0.75 4.36 3.73 1nfbB1 GLN 112 HB2 -0.03 -0.01 0.21 -0.04 2.15 2.28 1nfbB1 GLN 112 HB3 0.06 0.02 0.07 -0.04 2.02 2.13 1nfbB1 GLN 112 HG2 0.09 0.01 0.04 -0.04 2.40 2.51 1nfbB1 GLN 112 HG3 -0.00 0.02 0.16 -0.04 2.39 2.53 1nfbB1 GLN 112 HE21 0.06 0.01 0.01 -0.04 6.97 7.01 1nfbB1 GLN 112 HE22 0.03 0.03 0.00 -0.04 7.69 7.71 1nfbB1 GLY 113 H -0.20 0.17 0.18 -0.55 8.43 8.03 1nfbB1 GLY 113 HA2 0.02 -0.05 0.37 -0.51 4.01 3.84 1nfbB1 GLY 113 HA3 0.04 0.14 0.88 -0.51 4.01 4.55 1nfbB1 PHE 114 H 0.09 0.20 -0.13 -0.55 8.34 7.96 1nfbB1 PHE 114 HA -0.07 -0.04 0.53 -0.75 4.62 4.29 1nfbB1 PHE 114 HB2 -0.12 0.00 0.12 -0.04 3.15 3.11 1nfbB1 PHE 114 HB3 -0.07 0.11 -0.05 -0.04 3.06 3.01 1nfbB1 PHE 114 HD2 -0.05 -0.07 -0.10 -0.04 7.28 7.03 1nfbB1 PHE 114 HE2 -0.03 -0.06 -0.09 -0.04 7.38 7.17 1nfbB1 PHE 114 HZ -0.02 0.01 -0.11 -0.04 7.32 7.16 1nfbB1 ILE 115 H -0.03 0.09 0.32 -0.55 8.25 8.08 1nfbB1 ILE 115 HA 0.01 0.03 0.47 -0.75 4.18 3.93 1nfbB1 ILE 115 HB -0.01 -0.07 0.10 -0.04 1.89 1.87 1nfbB1 ILE 115 HG12 0.00 0.05 -0.40 -0.04 1.49 1.10 1nfbB1 ILE 115 HG13 0.02 0.04 -0.01 -0.04 1.21 1.21 1nfbB1 ILE 115 HG23 -0.06 0.01 -0.28 -0.04 0.93 0.56 1nfbB1 ILE 115 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.74 1nfbB1 THR 116 H 0.03 0.13 0.21 -0.55 8.28 8.11 1nfbB1 THR 116 HA 0.03 0.15 0.84 -0.75 4.39 4.66 1nfbB1 ASP 117 H 0.03 0.13 0.12 -0.55 8.40 8.13 1nfbB1 ASP 117 HA 0.03 0.00 0.36 -0.75 4.63 4.27 1nfbB1 PRO 118 HA 0.00 0.10 0.31 -0.51 4.44 4.34 1nfbB1 VAL 119 H -0.00 0.20 0.09 -0.55 8.24 7.97 1nfbB1 VAL 119 HA 0.01 0.18 1.00 -0.75 4.13 4.56 1nfbB1 VAL 120 H 0.00 0.21 -0.07 -0.55 8.24 7.83 1nfbB1 VAL 120 HA -0.00 0.19 0.48 -0.75 4.13 4.05 1nfbB1 LEU 121 H 0.00 0.08 -0.10 -0.55 8.37 7.81 1nfbB1 LEU 121 HA -0.00 0.09 0.43 -0.75 4.35 4.11 1nfbB1 SER 122 H -0.01 0.14 -0.03 -0.55 8.46 8.02 1nfbB1 SER 122 HA -0.01 0.08 0.39 -0.75 4.49 4.20 1nfbB1 PRO 123 HA -0.02 0.21 0.43 -0.51 4.44 4.55 1nfbB1 GLY 141 HA2 -0.00 -0.09 0.22 -0.51 4.01 3.62 1nfbB1 GLY 141 HA3 -0.00 -0.04 0.11 -0.51 4.01 3.57 1nfbB1 ILE 142 H -0.00 0.05 0.10 -0.55 8.25 7.85 1nfbB1 ILE 142 HA -0.00 0.37 1.02 -0.75 4.18 4.81 1nfbB1 PRO 143 HA -0.01 0.04 0.61 -0.51 4.44 4.57 1nfbB1 ILE 144 H -0.01 0.21 0.03 -0.55 8.25 7.93 1nfbB1 ILE 144 HA -0.00 0.10 0.40 -0.75 4.18 3.92 1nfbB1 THR 145 H -0.00 0.33 0.21 -0.55 8.28 8.27 1nfbB1 THR 145 HA -0.00 0.14 0.16 -0.75 4.39 3.94 1nfbB1 ASP 146 H -0.00 0.00 -0.14 -0.55 8.40 7.72 1nfbB1 ASP 146 HA 0.00 0.19 0.71 -0.75 4.63 4.78 1nfbB1 THR 147 H 0.00 0.17 -0.11 -0.55 8.28 7.80 1nfbB1 THR 147 HA 0.00 0.04 0.25 -0.75 4.39 3.93 1nfbB1 GLY 148 H 0.00 -0.28 -0.66 -0.55 8.43 6.95 1nfbB1 GLY 148 HA2 0.00 -0.05 0.36 -0.51 4.01 3.81 1nfbB1 GLY 148 HA3 0.00 0.23 0.97 -0.51 4.01 4.70 1nfbB1 ARG 149 H -0.00 -0.16 0.12 -0.55 8.46 7.87 1nfbB1 ARG 149 HA 0.00 0.17 0.43 -0.75 4.34 4.18 1nfbB1 MET 150 H -0.00 -0.01 0.14 -0.55 8.47 8.05 1nfbB1 MET 150 HA -0.01 -0.08 0.38 -0.75 4.52 4.07 1nfbB1 GLY 151 H -0.01 -0.02 0.12 -0.55 8.43 7.98 1nfbB1 GLY 151 HA2 -0.00 0.20 0.83 -0.51 4.01 4.53 1nfbB1 GLY 151 HA3 -0.01 -0.02 -0.01 -0.51 4.01 3.46 1nfbB1 SER 152 H -0.01 0.21 0.17 -0.55 8.46 8.28 1nfbB1 SER 152 HA -0.01 0.01 0.22 -0.75 4.49 3.96 1nfbB1 ALA 188 HA -0.02 -0.06 0.16 -0.75 4.34 3.66 1nfbB1 ALA 188 HB3 -0.04 -0.03 0.07 -0.04 1.41 1.37 1nfbB1 PRO 189 HA 0.01 0.07 0.61 -0.51 4.44 4.61 1nfbB1 ALA 190 H 0.02 0.15 0.21 -0.55 8.40 8.23 1nfbB1 ALA 190 HA 0.07 0.08 0.35 -0.75 4.34 4.09 1nfbB1 ALA 190 HB3 0.04 -0.00 0.12 -0.04 1.41 1.52 1nfbB1 GLY 191 H 0.04 0.16 0.13 -0.55 8.43 8.21 1nfbB1 GLY 191 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 1nfbB1 GLY 191 HA3 0.01 0.06 0.38 -0.51 4.01 3.96 1nfbB1 ILE 192 H 0.05 0.14 -0.76 -0.55 8.25 7.13 1nfbB1 ILE 192 HA 0.03 0.03 0.52 -0.75 4.18 4.01 1nfbB1 THR 193 H 0.02 0.09 0.19 -0.55 8.28 8.03 1nfbB1 THR 193 HA 0.01 0.19 0.55 -0.75 4.39 4.39 1nfbB1 LEU 194 H 0.03 0.25 0.15 -0.55 8.37 8.25 1nfbB1 LEU 194 HA 0.17 0.09 0.24 -0.75 4.35 4.10 1nfbB1 LYS 195 H 0.03 -0.01 -0.61 -0.55 8.42 7.28 1nfbB1 LYS 195 HA 0.02 0.10 0.36 -0.75 4.32 4.05 1nfbB1 GLU 196 H 0.02 0.20 -0.02 -0.55 8.60 8.26 1nfbB1 GLU 196 HA 0.01 0.03 0.38 -0.75 4.29 3.96 1nfbB1 ALA 197 H 0.03 0.26 -0.21 -0.55 8.40 7.94 1nfbB1 ALA 197 HA -0.00 0.04 0.46 -0.75 4.34 4.08 1nfbB1 ALA 197 HB3 -0.01 0.04 -0.06 -0.04 1.41 1.34 1nfbB1 ASN 198 H 0.02 0.47 -0.21 -0.55 8.53 8.27 1nfbB1 ASN 198 HA 0.00 0.04 0.36 -0.75 4.76 4.41 1nfbB1 GLU 199 H 0.01 0.36 -0.45 -0.55 8.60 7.97 1nfbB1 GLU 199 HA 0.00 0.08 0.68 -0.75 4.29 4.29 1nfbB1 ILE 200 H -0.00 0.41 0.12 -0.55 8.25 8.23 1nfbB1 ILE 200 HA -0.01 -0.05 0.39 -0.75 4.18 3.77 1nfbB1 LEU 201 H -0.01 0.57 -0.34 -0.55 8.37 8.05 1nfbB1 LEU 201 HA -0.02 0.02 0.35 -0.75 4.35 3.94 1nfbB1 GLN 202 H -0.01 0.44 -0.35 -0.55 8.47 8.01 1nfbB1 GLN 202 HA -0.01 0.03 0.38 -0.75 4.36 4.01 1nfbB1 ARG 203 H -0.01 0.33 -0.06 -0.55 8.46 8.17 1nfbB1 ARG 203 HA -0.00 0.03 0.49 -0.75 4.34 4.10 1nfbB1 SER 204 H -0.01 0.39 -0.36 -0.55 8.46 7.93 1nfbB1 SER 204 HA -0.01 -0.01 0.36 -0.75 4.49 4.07 1nfbB1 LYS 205 H -0.01 0.25 -1.09 -0.55 8.42 7.03 1nfbB1 LYS 205 HA -0.01 0.07 0.28 -0.75 4.32 3.92 1nfbB1 LYS 206 H -0.01 0.18 -0.62 -0.55 8.42 7.41 1nfbB1 LYS 206 HA -0.01 0.11 0.80 -0.75 4.32 4.47 1nfbB1 GLY 207 H -0.02 0.15 0.03 -0.55 8.43 8.05 1nfbB1 GLY 207 HA2 -0.01 0.15 0.60 -0.51 4.01 4.24 1nfbB1 GLY 207 HA3 -0.01 -0.06 0.33 -0.51 4.01 3.76 1nfbB1 LYS 208 H -0.02 0.03 0.09 -0.55 8.42 7.96 1nfbB1 LYS 208 HA -0.04 0.16 0.44 -0.75 4.32 4.13 1nfbB1 LEU 209 H -0.07 -0.03 0.03 -0.55 8.37 7.75 1nfbB1 LEU 209 HA -0.05 0.09 0.47 -0.75 4.35 4.11 1nfbB1 PRO 210 HA -0.07 0.01 0.54 -0.51 4.44 4.41 1nfbB1 ILE 211 H -0.10 0.71 0.46 -0.55 8.25 8.78 1nfbB1 ILE 211 HA -0.05 0.20 0.78 -0.75 4.18 4.35 1nfbB1 VAL 212 H -0.01 0.50 0.22 -0.55 8.24 8.40 1nfbB1 VAL 212 HA 0.00 0.35 -0.81 -0.75 4.13 2.92 1nfbB1 ASN 213 H 0.01 0.74 0.30 -0.55 8.53 9.03 1nfbB1 ASN 213 HA 0.01 0.06 0.54 -0.75 4.76 4.63 1nfbB1 GLU 214 H 0.01 0.16 0.18 -0.55 8.60 8.40 1nfbB1 GLU 214 HA 0.00 0.17 0.45 -0.75 4.29 4.15 1nfbB1 ASP 215 H 0.00 -0.05 -0.84 -0.55 8.40 6.97 1nfbB1 ASP 215 HA 0.00 0.26 0.83 -0.75 4.63 4.96 1nfbB1 ASP 216 H 0.00 0.37 -0.23 -0.55 8.40 7.99 1nfbB1 ASP 216 HA -0.00 0.11 0.19 -0.75 4.63 4.17 1nfbB1 GLU 217 H 0.00 -0.03 -0.55 -0.55 8.60 7.48 1nfbB1 GLU 217 HA 0.00 0.22 0.56 -0.75 4.29 4.32 1nfbB1 VAL 219 HA 0.02 -0.04 0.10 -0.75 4.13 3.46 1nfbB1 ALA 220 H -0.01 0.16 0.07 -0.55 8.40 8.07 1nfbB1 ALA 220 HA -0.02 0.07 0.58 -0.75 4.34 4.22 1nfbB1 ALA 220 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1nfbB1 ILE 221 H -0.09 0.28 0.21 -0.55 8.25 8.09 1nfbB1 ILE 221 HA -0.19 0.35 1.04 -0.75 4.18 4.62 1nfbB1 ILE 222 H -0.16 0.22 0.17 -0.55 8.25 7.93 1nfbB1 ILE 222 HA -0.11 -0.07 0.49 -0.75 4.18 3.73 1nfbB1 ALA 223 H -0.04 0.14 0.06 -0.55 8.40 8.01 1nfbB1 ALA 223 HA -0.04 0.40 0.66 -0.75 4.34 4.61 1nfbB1 ALA 223 HB3 -0.02 -0.01 -0.12 -0.04 1.41 1.22 1nfbB1 ASN 230 HA -0.02 -0.04 0.14 -0.75 4.76 4.08 1nfbB1 ARG 231 H 0.00 0.14 0.02 -0.55 8.46 8.07 1nfbB1 ARG 231 HA -0.03 0.17 0.74 -0.75 4.34 4.46 1nfbB1 ASP 232 H -0.20 0.43 -0.14 -0.55 8.40 7.95 1nfbB1 ASP 232 HA 0.04 0.15 0.87 -0.75 4.63 4.93 1nfbB1 ASP 232 HB2 -0.02 0.00 0.02 -0.04 2.71 2.67 1nfbB1 ASP 232 HB3 -0.04 -0.04 -0.12 -0.04 2.70 2.46 1nfbB1 TYR 233 H 0.16 0.19 0.00 -0.55 8.29 8.09 1nfbB1 TYR 233 HA 0.03 0.18 0.82 -0.75 4.56 4.83 1nfbB1 TYR 233 HB2 0.04 -0.00 0.16 -0.04 3.06 3.22 1nfbB1 TYR 233 HB3 0.04 0.13 0.26 -0.04 2.98 3.37 1nfbB1 TYR 233 HD2 0.07 0.11 -0.26 -0.04 7.15 7.03 1nfbB1 TYR 233 HE2 0.14 -0.05 -0.11 -0.04 6.85 6.78 1nfbB1 PRO 234 HA 0.04 0.07 0.40 -0.51 4.44 4.44 1nfbB1 PRO 234 HB2 0.01 0.06 0.01 -0.04 2.28 2.32 1nfbB1 PRO 234 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1nfbB1 PRO 234 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 1nfbB1 PRO 234 HG3 -0.01 0.04 0.03 -0.04 2.03 2.04 1nfbB1 PRO 234 HD2 -0.03 0.19 0.08 -0.04 3.68 3.88 1nfbB1 PRO 234 HD3 -0.03 0.08 -0.17 -0.04 3.65 3.48 1nfbB1 LEU 235 H 0.07 0.04 -0.32 -0.55 8.37 7.62 1nfbB1 LEU 235 HA 0.03 0.24 0.87 -0.75 4.35 4.74 1nfbB1 LEU 235 HB2 0.05 0.02 -0.12 -0.04 1.64 1.55 1nfbB1 LEU 235 HB3 0.03 -0.02 0.06 -0.04 1.64 1.66 1nfbB1 LEU 235 HG 0.03 -0.15 -0.15 -0.04 1.64 1.32 1nfbB1 LEU 235 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 1nfbB1 LEU 235 HD23 0.01 0.05 -0.12 -0.04 0.89 0.80 1nfbB1 ALA 236 H 0.12 0.17 -0.12 -0.55 8.40 8.02 1nfbB1 ALA 236 HA 0.05 0.12 0.46 -0.75 4.34 4.22 1nfbB1 ALA 236 HB3 0.06 -0.02 0.12 -0.04 1.41 1.52 1nfbB1 SER 237 H -0.01 0.24 0.12 -0.55 8.46 8.26 1nfbB1 SER 237 HA 0.00 0.23 1.14 -0.75 4.49 5.11 1nfbB1 SER 237 HB2 -0.02 -0.05 0.29 -0.04 3.95 4.13 1nfbB1 SER 237 HB3 -0.01 -0.00 0.10 -0.04 3.93 3.97 1nfbB1 LYS 238 H -0.00 0.23 0.09 -0.55 8.42 8.18 1nfbB1 LYS 238 HA -0.02 0.33 0.78 -0.75 4.32 4.65 1nfbB1 LYS 238 HB2 -0.01 -0.25 0.00 -0.04 1.87 1.57 1nfbB1 LYS 238 HB3 -0.01 -0.02 -0.39 -0.04 1.79 1.33 1nfbB1 LYS 238 HG2 -0.00 0.01 0.00 -0.04 1.46 1.43 1nfbB1 LYS 238 HG3 -0.01 0.06 -0.09 -0.04 1.46 1.38 1nfbB1 LYS 238 HD2 0.00 0.02 -0.08 -0.04 1.69 1.59 1nfbB1 LYS 238 HD3 -0.00 0.01 -0.14 -0.04 1.68 1.50 1nfbB1 LYS 238 HE2 0.02 -0.01 -0.14 -0.04 2.99 2.83 1nfbB1 LYS 238 HE3 0.00 -0.03 -0.30 -0.04 2.99 2.62 1nfbB1 ASP 239 H -0.02 0.14 0.20 -0.55 8.40 8.18 1nfbB1 ASP 239 HA -0.02 0.19 0.71 -0.75 4.63 4.75 1nfbB1 ASP 239 HB2 -0.02 -0.12 0.16 -0.04 2.71 2.69 1nfbB1 ASP 239 HB3 -0.03 0.08 0.07 -0.04 2.70 2.78 1nfbB1 ALA 240 H -0.02 0.18 0.15 -0.55 8.40 8.17 1nfbB1 ALA 240 HA -0.01 0.09 0.38 -0.75 4.34 4.05 1nfbB1 ALA 240 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1nfbB1 LYS 241 H -0.02 0.08 -0.26 -0.55 8.42 7.67 1nfbB1 LYS 241 HA -0.02 0.14 0.61 -0.75 4.32 4.30 1nfbB1 LYS 241 HB2 -0.02 -0.00 0.05 -0.04 1.87 1.86 1nfbB1 LYS 241 HB3 -0.02 0.07 0.16 -0.04 1.79 1.96 1nfbB1 LYS 241 HG2 -0.01 -0.06 -0.04 -0.04 1.46 1.30 1nfbB1 LYS 241 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 1nfbB1 LYS 241 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1nfbB1 LYS 241 HD3 -0.01 0.05 -0.04 -0.04 1.68 1.63 1nfbB1 LYS 241 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1nfbB1 LYS 241 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1nfbB1 LYS 242 H -0.02 0.39 -0.71 -0.55 8.42 7.54 1nfbB1 LYS 242 HA -0.01 0.04 0.27 -0.75 4.32 3.86 1nfbB1 LYS 242 HB2 -0.03 0.03 -0.16 -0.04 1.87 1.67 1nfbB1 LYS 242 HB3 -0.02 -0.04 0.16 -0.04 1.79 1.84 1nfbB1 LYS 242 HG2 -0.02 -0.06 0.01 -0.04 1.46 1.35 1nfbB1 LYS 242 HG3 -0.01 0.01 0.03 -0.04 1.46 1.44 1nfbB1 LYS 242 HD2 -0.01 0.16 0.06 -0.04 1.69 1.85 1nfbB1 LYS 242 HD3 -0.02 -0.07 -0.02 -0.04 1.68 1.54 1nfbB1 LYS 242 HE2 -0.01 -0.00 0.07 -0.04 2.99 3.01 1nfbB1 LYS 242 HE3 -0.01 -0.08 0.03 -0.04 2.99 2.88 1nfbB1 GLN 243 H -0.02 -0.11 -0.01 -0.55 8.47 7.79 1nfbB1 GLN 243 HA -0.01 0.18 0.78 -0.75 4.36 4.56 1nfbB1 GLN 243 HB2 -0.02 -0.15 -0.05 -0.04 2.15 1.89 1nfbB1 GLN 243 HB3 -0.01 0.31 0.07 -0.04 2.02 2.35 1nfbB1 GLN 243 HG2 -0.02 0.09 -0.11 -0.04 2.40 2.31 1nfbB1 GLN 243 HG3 -0.02 0.08 -0.90 -0.04 2.39 1.50 1nfbB1 GLN 243 HE21 -0.02 -0.11 -0.00 -0.04 6.97 6.80 1nfbB1 GLN 243 HE22 -0.02 0.03 0.01 -0.04 7.69 7.67 1nfbB1 LEU 244 H 0.01 0.23 0.08 -0.55 8.37 8.15 1nfbB1 LEU 244 HA -0.03 0.07 0.34 -0.75 4.35 3.98 1nfbB1 LEU 244 HB2 -0.03 0.12 0.08 -0.04 1.64 1.78 1nfbB1 LEU 244 HB3 -0.07 0.00 0.04 -0.04 1.64 1.58 1nfbB1 LEU 244 HG 0.08 0.18 0.11 -0.04 1.64 1.98 1nfbB1 LEU 244 HD13 -0.22 -0.02 0.07 -0.04 0.93 0.72 1nfbB1 LEU 244 HD23 -0.02 -0.05 -0.09 -0.04 0.89 0.68 1nfbB1 LEU 245 H -0.04 0.79 0.50 -0.55 8.37 9.07 1nfbB1 LEU 245 HA -0.07 0.04 0.47 -0.75 4.35 4.04 1nfbB1 LEU 245 HB2 -0.05 0.00 0.09 -0.04 1.64 1.63 1nfbB1 LEU 245 HB3 -0.08 -0.12 0.02 -0.04 1.64 1.42 1nfbB1 LEU 245 HG -0.03 0.11 -0.38 -0.04 1.64 1.30 1nfbB1 LEU 245 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.76 1nfbB1 LEU 245 HD23 -0.04 0.00 -0.13 -0.04 0.89 0.68 1nfbB1 CYS 246 H -0.13 0.20 0.26 -0.55 8.50 8.28 1nfbB1 CYS 246 HA -0.18 0.03 0.61 -0.75 4.58 4.29 1nfbB1 CYS 246 HB2 -0.10 0.19 -0.24 -0.04 2.97 2.77 1nfbB1 CYS 246 HB3 -0.12 0.03 -0.01 -0.04 2.97 2.83 1nfbB1 GLY 247 H -0.40 0.37 0.27 -0.55 8.43 8.12 1nfbB1 GLY 247 HA2 -0.36 0.21 1.03 -0.51 4.01 4.38 1nfbB1 GLY 247 HA3 -1.00 0.00 0.35 -0.51 4.01 2.86 1nfbB1 ALA 248 H -0.21 0.52 0.36 -0.55 8.40 8.52 1nfbB1 ALA 248 HA -0.01 0.00 0.53 -0.75 4.34 4.11 1nfbB1 ALA 248 HB3 -0.09 0.06 -0.09 -0.04 1.41 1.26 1nfbB1 ALA 249 H -0.00 0.43 0.13 -0.55 8.40 8.41 1nfbB1 ALA 249 HA 0.05 0.27 0.97 -0.75 4.34 4.88 1nfbB1 ALA 249 HB3 -0.15 -0.05 0.09 -0.04 1.41 1.26 1nfbB1 ILE 250 H 0.08 0.37 0.31 -0.55 8.25 8.46 1nfbB1 ILE 250 HA 0.61 0.13 0.78 -0.75 4.18 4.95 1nfbB1 ILE 250 HB 0.15 -0.13 0.13 -0.04 1.89 2.00 1nfbB1 ILE 250 HG12 0.09 -0.04 -0.16 -0.04 1.49 1.35 1nfbB1 ILE 250 HG13 0.13 0.17 -0.36 -0.04 1.21 1.11 1nfbB1 ILE 250 HG23 0.07 0.03 -0.32 -0.04 0.93 0.66 1nfbB1 ILE 250 HD13 0.08 0.00 -0.12 -0.04 0.88 0.81 1nfbB1 GLY 251 H 0.17 0.06 0.15 -0.55 8.43 8.25 1nfbB1 GLY 251 HA2 0.21 0.30 0.77 -0.51 4.01 4.79 1nfbB1 GLY 251 HA3 0.16 -0.08 0.40 -0.51 4.01 3.98 1nfbB1 THR 252 H 0.13 0.08 0.14 -0.55 8.28 8.09 1nfbB1 THR 252 HA 0.10 0.36 0.98 -0.75 4.39 5.08 1nfbB1 THR 252 HB 0.08 0.09 -0.08 -0.04 4.32 4.38 1nfbB1 THR 252 HG23 0.10 0.01 -0.17 -0.04 1.22 1.11 1nfbB1 HIS 253 H 0.22 -0.05 -0.02 -0.55 8.41 8.02 1nfbB1 HIS 253 HA -0.03 0.17 0.53 -0.75 4.63 4.54 1nfbB1 HIS 253 HB2 -0.01 -0.05 0.01 -0.04 3.26 3.18 1nfbB1 HIS 253 HB3 -0.03 -0.04 0.13 -0.04 3.20 3.22 1nfbB1 HIS 253 HD2 -0.02 -0.11 0.10 -0.04 6.97 6.90 1nfbB1 HIS 253 HE1 -0.10 0.05 0.02 -0.04 7.75 7.67 1nfbB1 GLU 254 H 0.09 0.16 0.16 -0.55 8.60 8.47 1nfbB1 GLU 254 HA 0.06 0.18 0.37 -0.75 4.29 4.14 1nfbB1 GLU 254 HB2 0.05 -0.09 0.20 -0.04 2.09 2.21 1nfbB1 GLU 254 HB3 0.03 0.08 0.01 -0.04 1.99 2.07 1nfbB1 GLU 254 HG2 0.02 -0.04 0.13 -0.04 2.34 2.41 1nfbB1 GLU 254 HG3 0.01 0.06 0.06 -0.04 2.34 2.43 1nfbB1 ASP 255 H 0.07 0.11 -0.02 -0.55 8.40 8.02 1nfbB1 ASP 255 HA 0.09 0.09 0.35 -0.75 4.63 4.41 1nfbB1 ASP 255 HB2 0.05 0.02 -0.06 -0.04 2.71 2.67 1nfbB1 ASP 255 HB3 0.06 0.06 0.10 -0.04 2.70 2.88 1nfbB1 ASP 256 H 0.12 0.24 -0.84 -0.55 8.40 7.37 1nfbB1 ASP 256 HA 0.10 0.00 0.49 -0.75 4.63 4.47 1nfbB1 ASP 256 HB2 0.14 0.34 -0.12 -0.04 2.71 3.03 1nfbB1 ASP 256 HB3 0.12 0.04 0.02 -0.04 2.70 2.84 1nfbB1 LYS 257 H 0.16 0.81 0.02 -0.55 8.42 8.85 1nfbB1 LYS 257 HA 0.29 0.09 0.40 -0.75 4.32 4.34 1nfbB1 LYS 257 HB2 0.16 0.04 0.11 -0.04 1.87 2.14 1nfbB1 LYS 257 HB3 0.29 0.01 0.01 -0.04 1.79 2.07 1nfbB1 LYS 257 HG2 0.47 0.03 0.03 -0.04 1.46 1.96 1nfbB1 LYS 257 HG3 0.23 -0.01 0.05 -0.04 1.46 1.68 1nfbB1 LYS 257 HD2 0.04 -0.09 0.08 -0.04 1.69 1.68 1nfbB1 LYS 257 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.59 1nfbB1 LYS 257 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.90 1nfbB1 LYS 257 HE3 -0.13 -0.05 -0.02 -0.04 2.99 2.75 1nfbB1 TYR 258 H 0.25 0.20 -0.33 -0.55 8.29 7.86 1nfbB1 TYR 258 HA 0.09 0.12 0.48 -0.75 4.56 4.50 1nfbB1 TYR 258 HB2 0.05 0.00 0.07 -0.04 3.06 3.15 1nfbB1 TYR 258 HB3 0.05 0.14 0.20 -0.04 2.98 3.33 1nfbB1 TYR 258 HD2 0.04 0.01 0.02 -0.04 7.15 7.19 1nfbB1 TYR 258 HE2 0.03 -0.00 -0.03 -0.04 6.85 6.81 1nfbB1 ARG 259 H 0.11 0.31 0.05 -0.55 8.46 8.37 1nfbB1 ARG 259 HA -0.30 -0.03 0.39 -0.75 4.34 3.64 1nfbB1 ARG 259 HB2 0.02 -0.04 0.18 -0.04 1.90 2.02 1nfbB1 ARG 259 HB3 0.04 0.05 0.24 -0.04 1.80 2.10 1nfbB1 ARG 259 HG2 -0.01 0.09 -0.35 -0.04 1.67 1.36 1nfbB1 ARG 259 HG3 -0.03 -0.06 0.08 -0.04 1.67 1.62 1nfbB1 ARG 259 HD2 0.08 -0.09 0.07 -0.04 3.22 3.24 1nfbB1 ARG 259 HD3 0.09 0.11 0.03 -0.04 3.22 3.41 1nfbB1 LEU 260 H 0.04 0.91 -0.15 -0.55 8.37 8.63 1nfbB1 LEU 260 HA -0.03 -0.01 0.33 -0.75 4.35 3.89 1nfbB1 LEU 260 HB2 0.06 -0.05 0.02 -0.04 1.64 1.63 1nfbB1 LEU 260 HB3 0.11 0.06 0.13 -0.04 1.64 1.90 1nfbB1 LEU 260 HG -0.04 0.01 -0.61 -0.04 1.64 0.95 1nfbB1 LEU 260 HD13 -0.05 -0.00 -0.09 -0.04 0.93 0.74 1nfbB1 LEU 260 HD23 0.17 0.03 -0.03 -0.04 0.89 1.02 1nfbB1 ASP 261 H 0.06 0.41 -0.24 -0.55 8.40 8.08 1nfbB1 ASP 261 HA 0.03 0.02 0.36 -0.75 4.63 4.28 1nfbB1 ASP 261 HB2 0.10 0.15 0.31 -0.04 2.71 3.22 1nfbB1 ASP 261 HB3 0.10 -0.05 -0.01 -0.04 2.70 2.69 1nfbB1 LEU 262 H -0.22 0.54 -0.07 -0.55 8.37 8.08 1nfbB1 LEU 262 HA -0.10 0.00 0.34 -0.75 4.35 3.85 1nfbB1 LEU 262 HB2 -0.22 0.15 0.12 -0.04 1.64 1.65 1nfbB1 LEU 262 HB3 -0.14 -0.02 -0.05 -0.04 1.64 1.38 1nfbB1 LEU 262 HG -0.92 0.05 -0.11 -0.04 1.64 0.63 1nfbB1 LEU 262 HD13 -0.25 -0.04 -0.21 -0.04 0.93 0.39 1nfbB1 LEU 262 HD23 -0.11 -0.00 -0.04 -0.04 0.89 0.70 1nfbB1 LEU 263 H -0.13 0.55 -0.18 -0.55 8.37 8.06 1nfbB1 LEU 263 HA -0.10 -0.04 0.42 -0.75 4.35 3.87 1nfbB1 LEU 263 HB2 -0.11 0.26 0.21 -0.04 1.64 1.96 1nfbB1 LEU 263 HB3 -0.11 -0.06 -0.08 -0.04 1.64 1.35 1nfbB1 LEU 263 HG -0.08 0.13 -0.01 -0.04 1.64 1.64 1nfbB1 LEU 263 HD13 -0.04 -0.02 -0.18 -0.04 0.93 0.65 1nfbB1 LEU 263 HD23 -0.09 -0.04 -0.12 -0.04 0.89 0.60 1nfbB1 ALA 264 H -0.19 0.79 0.03 -0.55 8.40 8.48 1nfbB1 ALA 264 HA -0.27 0.03 0.36 -0.75 4.34 3.71 1nfbB1 ALA 264 HB3 -0.57 0.02 0.05 -0.04 1.41 0.87 1nfbB1 GLN 265 H -0.11 0.60 -0.18 -0.55 8.47 8.24 1nfbB1 GLN 265 HA -0.05 0.02 0.43 -0.75 4.36 4.01 1nfbB1 GLN 265 HB2 -0.04 0.12 0.15 -0.04 2.15 2.34 1nfbB1 GLN 265 HB3 -0.02 -0.07 0.03 -0.04 2.02 1.93 1nfbB1 GLN 265 HG2 0.01 -0.04 0.01 -0.04 2.40 2.35 1nfbB1 GLN 265 HG3 -0.00 0.02 0.01 -0.04 2.39 2.37 1nfbB1 GLN 265 HE21 0.08 -0.08 -0.07 -0.04 6.97 6.85 1nfbB1 GLN 265 HE22 0.07 0.01 -0.04 -0.04 7.69 7.69 1nfbB1 ALA 266 H -0.08 0.36 -0.20 -0.55 8.40 7.93 1nfbB1 ALA 266 HA -0.04 0.02 0.51 -0.75 4.34 4.08 1nfbB1 ALA 266 HB3 -0.07 -0.05 0.17 -0.04 1.41 1.42 1nfbB1 GLY 267 H -0.09 0.35 -0.47 -0.55 8.43 7.67 1nfbB1 GLY 267 HA2 -0.07 0.05 0.22 -0.51 4.01 3.71 1nfbB1 GLY 267 HA3 -0.06 0.12 0.70 -0.51 4.01 4.26 1nfbB1 VAL 268 H -0.11 0.27 -0.01 -0.55 8.24 7.84 1nfbB1 VAL 268 HA -0.12 0.07 0.39 -0.75 4.13 3.72 1nfbB1 VAL 268 HB -0.12 0.03 -0.09 -0.04 2.12 1.90 1nfbB1 VAL 268 HG13 -0.14 -0.02 -0.36 -0.04 0.97 0.40 1nfbB1 VAL 268 HG23 -0.15 -0.02 -0.13 -0.04 0.95 0.60 1nfbB1 ASP 269 H -0.14 0.54 0.41 -0.55 8.40 8.67 1nfbB1 ASP 269 HA -0.08 0.22 0.77 -0.75 4.63 4.78 1nfbB1 ASP 269 HB2 -0.11 -0.06 0.08 -0.04 2.71 2.58 1nfbB1 ASP 269 HB3 -0.06 -0.04 0.09 -0.04 2.70 2.65 1nfbB1 VAL 270 H -0.17 0.23 0.19 -0.55 8.24 7.95 1nfbB1 VAL 270 HA -0.05 0.31 0.77 -0.75 4.13 4.40 1nfbB1 VAL 270 HB 0.04 -0.02 -0.20 -0.04 2.12 1.90 1nfbB1 VAL 270 HG13 -0.00 0.00 -0.21 -0.04 0.97 0.71 1nfbB1 VAL 270 HG23 -0.25 -0.05 -0.17 -0.04 0.95 0.44 1nfbB1 VAL 271 H 0.01 0.64 0.21 -0.55 8.24 8.56 1nfbB1 VAL 271 HA 0.01 0.31 1.06 -0.75 4.13 4.75 1nfbB1 VAL 271 HB 0.00 0.00 0.05 -0.04 2.12 2.14 1nfbB1 VAL 271 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.74 1nfbB1 VAL 271 HG23 -0.07 0.01 -0.26 -0.04 0.95 0.59 1nfbB1 VAL 272 H 0.20 0.40 0.11 -0.55 8.24 8.40 1nfbB1 VAL 272 HA 0.10 0.15 0.96 -0.75 4.13 4.58 1nfbB1 VAL 272 HB 0.15 0.03 -0.14 -0.04 2.12 2.12 1nfbB1 VAL 272 HG13 0.16 -0.03 -0.12 -0.04 0.97 0.94 1nfbB1 VAL 272 HG23 -0.04 0.00 -0.40 -0.04 0.95 0.47 1nfbB1 LEU 273 H 0.06 0.67 0.18 -0.55 8.37 8.72 1nfbB1 LEU 273 HA 0.09 0.09 0.46 -0.75 4.35 4.23 1nfbB1 LEU 273 HB2 0.06 -0.14 0.22 -0.04 1.64 1.73 1nfbB1 LEU 273 HB3 0.08 -0.05 -0.03 -0.04 1.64 1.60 1nfbB1 LEU 273 HG 0.05 0.11 -0.05 -0.04 1.64 1.72 1nfbB1 LEU 273 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 1nfbB1 LEU 273 HD23 0.07 0.01 -0.22 -0.04 0.89 0.70 1nfbB1 ASP 274 H 0.08 0.39 0.41 -0.55 8.40 8.74 1nfbB1 ASP 274 HA 0.03 -0.01 0.35 -0.75 4.63 4.25 1nfbB1 ASP 274 HB2 -0.08 0.02 0.08 -0.04 2.71 2.69 1nfbB1 ASP 274 HB3 0.18 0.08 0.10 -0.04 2.70 3.02 1nfbB1 SER 275 H 0.05 0.25 0.21 -0.55 8.46 8.41 1nfbB1 SER 275 HA 0.08 0.03 0.54 -0.75 4.49 4.39 1nfbB1 SER 275 HB2 0.09 0.16 -0.22 -0.04 3.95 3.93 1nfbB1 SER 275 HB3 0.06 -0.03 -0.13 -0.04 3.93 3.79 1nfbB1 SER 276 H 0.06 0.13 0.13 -0.55 8.46 8.22 1nfbB1 SER 276 HA 0.03 0.15 0.50 -0.75 4.49 4.42 1nfbB1 SER 276 HB2 0.03 0.07 0.09 -0.04 3.95 4.11 1nfbB1 SER 276 HB3 0.04 -0.03 0.13 -0.04 3.93 4.03 1nfbB1 GLN 277 H 0.05 0.06 -0.13 -0.55 8.47 7.90 1nfbB1 GLN 277 HA 0.02 0.28 0.84 -0.75 4.36 4.75 1nfbB1 GLN 277 HB2 0.04 -0.04 0.02 -0.04 2.15 2.12 1nfbB1 GLN 277 HB3 0.04 -0.04 0.10 -0.04 2.02 2.08 1nfbB1 GLN 277 HG2 0.02 0.10 -0.00 -0.04 2.40 2.47 1nfbB1 GLN 277 HG3 0.02 -0.00 -0.02 -0.04 2.39 2.35 1nfbB1 GLN 277 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.93 1nfbB1 GLN 277 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1nfbB1 GLY 278 H 0.02 0.80 -0.07 -0.55 8.43 8.64 1nfbB1 GLY 278 HA2 0.04 0.04 0.44 -0.51 4.01 4.02 1nfbB1 GLY 278 HA3 0.03 0.06 0.09 -0.51 4.01 3.67 1nfbB1 ASN 279 H 0.01 0.10 -0.36 -0.55 8.53 7.73 1nfbB1 ASN 279 HA -0.02 0.20 0.66 -0.75 4.76 4.85 1nfbB1 ASN 279 HB2 -0.02 -0.02 0.02 -0.04 2.88 2.83 1nfbB1 ASN 279 HB3 -0.02 -0.03 0.12 -0.04 2.79 2.82 1nfbB1 ASN 279 HD21 -0.04 0.05 -0.00 -0.04 7.03 6.99 1nfbB1 ASN 279 HD22 -0.03 -0.05 0.03 -0.04 7.74 7.65 1nfbB1 SER 280 H -0.01 0.40 -0.23 -0.55 8.46 8.07 1nfbB1 SER 280 HA -0.14 0.27 0.93 -0.75 4.49 4.79 1nfbB1 SER 280 HB2 -0.24 -0.09 0.12 -0.04 3.95 3.70 1nfbB1 SER 280 HB3 0.03 0.15 -0.07 -0.04 3.93 4.00 1nfbB1 ILE 281 H -0.47 0.23 0.16 -0.55 8.25 7.63 1nfbB1 ILE 281 HA -0.16 0.14 0.43 -0.75 4.18 3.84 1nfbB1 ILE 281 HB -0.26 0.06 0.14 -0.04 1.89 1.79 1nfbB1 ILE 281 HG12 -0.12 0.05 0.02 -0.04 1.49 1.40 1nfbB1 ILE 281 HG13 -0.11 -0.01 -0.05 -0.04 1.21 1.01 1nfbB1 ILE 281 HG23 -0.83 0.01 0.01 -0.04 0.93 0.08 1nfbB1 ILE 281 HD13 -0.07 0.01 0.07 -0.04 0.88 0.85 1nfbB1 PHE 282 H -0.69 -0.00 -0.30 -0.55 8.34 6.79 1nfbB1 PHE 282 HA -0.02 0.14 0.40 -0.75 4.62 4.38 1nfbB1 PHE 282 HB2 -0.05 -0.04 0.04 -0.04 3.15 3.06 1nfbB1 PHE 282 HB3 -0.08 0.10 0.00 -0.04 3.06 3.04 1nfbB1 PHE 282 HD2 -0.04 0.04 -0.01 -0.04 7.28 7.23 1nfbB1 PHE 282 HE2 -0.02 0.05 0.01 -0.04 7.38 7.38 1nfbB1 PHE 282 HZ -0.02 0.05 0.02 -0.04 7.32 7.33 1nfbB1 GLN 283 H 0.09 0.03 -0.10 -0.55 8.47 7.94 1nfbB1 GLN 283 HA 0.09 0.06 0.42 -0.75 4.36 4.18 1nfbB1 GLN 283 HB2 0.03 -0.02 0.23 -0.04 2.15 2.36 1nfbB1 GLN 283 HB3 0.04 0.04 0.03 -0.04 2.02 2.08 1nfbB1 GLN 283 HG2 0.09 -0.08 0.03 -0.04 2.40 2.39 1nfbB1 GLN 283 HG3 0.06 -0.04 0.15 -0.04 2.39 2.52 1nfbB1 GLN 283 HE21 0.06 0.28 0.03 -0.04 6.97 7.30 1nfbB1 GLN 283 HE22 0.08 -0.05 -0.19 -0.04 7.69 7.49 1nfbB1 ILE 284 H -0.00 0.44 -0.22 -0.55 8.25 7.92 1nfbB1 ILE 284 HA 0.01 0.05 0.38 -0.75 4.18 3.87 1nfbB1 ILE 284 HB -0.03 0.05 0.18 -0.04 1.89 2.04 1nfbB1 ILE 284 HG12 -0.02 -0.01 -0.08 -0.04 1.49 1.34 1nfbB1 ILE 284 HG13 -0.03 0.12 0.00 -0.04 1.21 1.26 1nfbB1 ILE 284 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.69 1nfbB1 ILE 284 HD13 -0.05 -0.03 -0.11 -0.04 0.88 0.66 1nfbB1 ASN 285 H 0.03 0.54 -0.01 -0.55 8.53 8.54 1nfbB1 ASN 285 HA 0.05 0.04 0.41 -0.75 4.76 4.50 1nfbB1 ASN 285 HB2 0.07 0.05 0.13 -0.04 2.88 3.09 1nfbB1 ASN 285 HB3 0.04 -0.02 0.03 -0.04 2.79 2.80 1nfbB1 ASN 285 HD21 0.01 -0.05 0.01 -0.04 7.03 6.96 1nfbB1 ASN 285 HD22 0.04 -0.03 0.00 -0.04 7.74 7.71 1nfbB1 MET 286 H 0.10 0.40 -0.33 -0.55 8.47 8.09 1nfbB1 MET 286 HA 0.21 -0.02 0.39 -0.75 4.52 4.35 1nfbB1 MET 286 HB2 0.12 0.05 0.15 -0.04 2.15 2.43 1nfbB1 MET 286 HB3 0.10 0.10 0.17 -0.04 2.03 2.35 1nfbB1 MET 286 HG2 0.11 -0.04 -0.02 -0.04 2.63 2.65 1nfbB1 MET 286 HG3 0.11 0.02 -0.20 -0.04 2.56 2.45 1nfbB1 MET 286 HE3 0.14 -0.01 -0.09 -0.04 2.10 2.10 1nfbB1 ILE 287 H 0.07 0.50 -0.22 -0.55 8.25 8.06 1nfbB1 ILE 287 HA 0.05 -0.03 0.37 -0.75 4.18 3.81 1nfbB1 ILE 287 HB 0.03 0.14 0.23 -0.04 1.89 2.26 1nfbB1 ILE 287 HG12 0.04 0.26 0.10 -0.04 1.49 1.85 1nfbB1 ILE 287 HG13 0.02 -0.09 0.00 -0.04 1.21 1.11 1nfbB1 ILE 287 HG23 0.02 0.02 -0.40 -0.04 0.93 0.53 1nfbB1 ILE 287 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.73 1nfbB1 LYS 288 H 0.05 0.42 0.08 -0.55 8.42 8.41 1nfbB1 LYS 288 HA 0.04 0.15 0.35 -0.75 4.32 4.11 1nfbB1 LYS 288 HB2 0.06 -0.03 0.14 -0.04 1.87 2.00 1nfbB1 LYS 288 HB3 0.05 -0.05 0.01 -0.04 1.79 1.76 1nfbB1 LYS 288 HG2 0.02 0.14 0.13 -0.04 1.46 1.71 1nfbB1 LYS 288 HG3 0.02 0.02 0.11 -0.04 1.46 1.57 1nfbB1 LYS 288 HD2 0.02 -0.08 -0.02 -0.04 1.69 1.57 1nfbB1 LYS 288 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1nfbB1 LYS 288 HE2 0.00 -0.06 -0.07 -0.04 2.99 2.82 1nfbB1 LYS 288 HE3 0.00 -0.08 -0.04 -0.04 2.99 2.83 1nfbB1 TYR 289 H 0.19 0.57 -0.42 -0.55 8.29 8.08 1nfbB1 TYR 289 HA -0.00 -0.06 0.40 -0.75 4.56 4.15 1nfbB1 TYR 289 HB2 0.02 -0.04 0.11 -0.04 3.06 3.12 1nfbB1 TYR 289 HB3 0.04 0.17 0.22 -0.04 2.98 3.37 1nfbB1 TYR 289 HD2 0.02 -0.02 0.03 -0.04 7.15 7.14 1nfbB1 TYR 289 HE2 0.00 -0.05 0.00 -0.04 6.85 6.76 1nfbB1 ILE 290 H -0.07 0.44 0.09 -0.55 8.25 8.17 1nfbB1 ILE 290 HA -0.37 -0.11 0.30 -0.75 4.18 3.25 1nfbB1 ILE 290 HB -0.02 0.07 0.14 -0.04 1.89 2.04 1nfbB1 ILE 290 HG12 -0.17 -0.09 0.02 -0.04 1.49 1.21 1nfbB1 ILE 290 HG13 -0.09 0.16 0.16 -0.04 1.21 1.40 1nfbB1 ILE 290 HG23 0.04 0.01 -0.19 -0.04 0.93 0.76 1nfbB1 ILE 290 HD13 0.02 -0.04 -0.08 -0.04 0.88 0.75 1nfbB1 LYS 291 H 0.00 0.62 -0.19 -0.55 8.42 8.30 1nfbB1 LYS 291 HA 0.01 0.06 0.27 -0.75 4.32 3.90 1nfbB1 LYS 291 HB2 0.02 -0.07 -0.08 -0.04 1.87 1.70 1nfbB1 LYS 291 HB3 0.02 0.06 -0.00 -0.04 1.79 1.83 1nfbB1 LYS 291 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 1nfbB1 LYS 291 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.38 1nfbB1 LYS 291 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1nfbB1 LYS 291 HD3 0.01 0.00 0.07 -0.04 1.68 1.72 1nfbB1 LYS 291 HE2 0.01 -0.07 0.05 -0.04 2.99 2.94 1nfbB1 LYS 291 HE3 0.01 -0.00 0.08 -0.04 2.99 3.04 1nfbB1 ASP 292 H 0.01 0.56 -0.32 -0.55 8.40 8.10 1nfbB1 ASP 292 HA -0.00 -0.01 0.50 -0.75 4.63 4.36 1nfbB1 ASP 292 HB2 0.03 -0.05 0.14 -0.04 2.71 2.79 1nfbB1 ASP 292 HB3 0.06 0.14 0.35 -0.04 2.70 3.21 1nfbB1 LYS 293 H -0.06 0.31 0.14 -0.55 8.42 8.25 1nfbB1 LYS 293 HA -0.18 -0.07 0.37 -0.75 4.32 3.69 1nfbB1 LYS 293 HB2 -0.07 -0.09 0.09 -0.04 1.87 1.76 1nfbB1 LYS 293 HB3 -0.66 0.02 0.02 -0.04 1.79 1.14 1nfbB1 LYS 293 HG2 -2.12 0.01 -0.18 -0.04 1.46 -0.86 1nfbB1 LYS 293 HG3 -0.58 -0.01 0.01 -0.04 1.46 0.84 1nfbB1 LYS 293 HD2 0.05 -0.04 0.00 -0.04 1.69 1.66 1nfbB1 LYS 293 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 1nfbB1 LYS 293 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 1nfbB1 LYS 293 HE3 -0.10 0.02 -0.02 -0.04 2.99 2.85 1nfbB1 TYR 294 H -0.14 0.69 -0.30 -0.55 8.29 7.99 1nfbB1 TYR 294 HA -0.03 0.15 1.00 -0.75 4.56 4.92 1nfbB1 TYR 294 HB2 -0.09 0.05 0.11 -0.04 3.06 3.09 1nfbB1 TYR 294 HB3 -0.05 -0.06 -0.01 -0.04 2.98 2.82 1nfbB1 TYR 294 HD2 -0.11 0.03 -0.06 -0.04 7.15 6.97 1nfbB1 TYR 294 HE2 -0.08 -0.04 -0.08 -0.04 6.85 6.60 1nfbB1 PRO 295 HA 0.02 0.23 0.50 -0.51 4.44 4.68 1nfbB1 PRO 295 HB2 0.02 -0.08 0.04 -0.04 2.28 2.21 1nfbB1 PRO 295 HB3 0.01 -0.04 0.17 -0.04 2.02 2.12 1nfbB1 PRO 295 HG2 0.00 -0.12 0.09 -0.04 2.03 1.96 1nfbB1 PRO 295 HG3 0.00 0.22 0.16 -0.04 2.03 2.37 1nfbB1 PRO 295 HD2 0.03 -0.04 0.16 -0.04 3.68 3.79 1nfbB1 PRO 295 HD3 -0.03 0.40 -0.54 -0.04 3.65 3.44 1nfbB1 ASN 296 H 0.07 0.07 -0.59 -0.55 8.53 7.52 1nfbB1 ASN 296 HA 0.01 0.19 0.86 -0.75 4.76 5.06 1nfbB1 ASN 296 HB2 0.03 -0.05 -0.01 -0.04 2.88 2.81 1nfbB1 ASN 296 HB3 0.01 0.02 0.12 -0.04 2.79 2.90 1nfbB1 ASN 296 HD21 -0.00 -0.05 0.04 -0.04 7.03 6.98 1nfbB1 ASN 296 HD22 -0.01 0.02 0.07 -0.04 7.74 7.78 1nfbB1 LEU 297 H 0.03 0.42 -0.30 -0.55 8.37 7.98 1nfbB1 LEU 297 HA -0.03 0.22 0.89 -0.75 4.35 4.68 1nfbB1 LEU 297 HB2 -0.04 -0.04 -0.24 -0.04 1.64 1.28 1nfbB1 LEU 297 HB3 0.03 0.11 0.01 -0.04 1.64 1.74 1nfbB1 LEU 297 HG -0.04 -0.03 -0.37 -0.04 1.64 1.16 1nfbB1 LEU 297 HD13 -0.10 0.03 -0.22 -0.04 0.93 0.60 1nfbB1 LEU 297 HD23 -0.17 -0.04 -0.16 -0.04 0.89 0.47 1nfbB1 GLN 298 H -0.02 0.41 0.20 -0.55 8.47 8.51 1nfbB1 GLN 298 HA 0.01 0.11 0.58 -0.75 4.36 4.31 1nfbB1 GLN 298 HB2 0.00 0.01 0.13 -0.04 2.15 2.26 1nfbB1 GLN 298 HB3 0.02 -0.05 -0.02 -0.04 2.02 1.93 1nfbB1 GLN 298 HG2 -0.00 0.12 0.01 -0.04 2.40 2.48 1nfbB1 GLN 298 HG3 0.00 -0.10 -0.01 -0.04 2.39 2.24 1nfbB1 GLN 298 HE21 0.01 0.08 -0.03 -0.04 6.97 6.99 1nfbB1 GLN 298 HE22 0.01 0.00 -0.36 -0.04 7.69 7.30 1nfbB1 VAL 299 H 0.02 0.23 0.23 -0.55 8.24 8.16 1nfbB1 VAL 299 HA 0.04 0.30 1.03 -0.75 4.13 4.74 1nfbB1 VAL 299 HB 0.02 -0.02 0.07 -0.04 2.12 2.15 1nfbB1 VAL 299 HG13 0.04 -0.02 -0.16 -0.04 0.97 0.79 1nfbB1 VAL 299 HG23 0.02 0.07 -0.15 -0.04 0.95 0.84 1nfbB1 ILE 300 H 0.07 0.59 0.29 -0.55 8.25 8.65 1nfbB1 ILE 300 HA 0.04 0.26 0.89 -0.75 4.18 4.61 1nfbB1 ILE 300 HB 0.09 -0.12 0.02 -0.04 1.89 1.83 1nfbB1 ILE 300 HG12 0.06 0.08 -0.29 -0.04 1.49 1.29 1nfbB1 ILE 300 HG13 0.11 -0.03 -0.46 -0.04 1.21 0.79 1nfbB1 ILE 300 HG23 -0.01 0.01 -0.42 -0.04 0.93 0.47 1nfbB1 ILE 300 HD13 0.16 -0.00 -0.31 -0.04 0.88 0.70 1nfbB1 GLY 301 H 0.02 0.47 0.28 -0.55 8.43 8.66 1nfbB1 GLY 301 HA2 0.03 -0.03 0.44 -0.51 4.01 3.94 1nfbB1 GLY 301 HA3 0.02 0.03 0.36 -0.51 4.01 3.91 1nfbB1 GLY 302 H 0.03 0.02 0.19 -0.55 8.43 8.13 1nfbB1 GLY 302 HA2 0.03 0.28 0.41 -0.51 4.01 4.22 1nfbB1 GLY 302 HA3 0.03 -0.16 0.36 -0.51 4.01 3.73 1nfbB1 ASN 303 H 0.02 0.36 0.22 -0.55 8.53 8.59 1nfbB1 ASN 303 HA 0.01 0.46 0.70 -0.75 4.76 5.17 1nfbB1 ASN 303 HB2 0.02 0.31 0.39 -0.04 2.88 3.56 1nfbB1 ASN 303 HB3 0.01 0.13 0.17 -0.04 2.79 3.06 1nfbB1 ASN 303 HD21 0.00 -0.14 -0.16 -0.04 7.03 6.69 1nfbB1 ASN 303 HD22 0.01 0.46 0.08 -0.04 7.74 8.25 1nfbB1 VAL 304 H 0.01 0.44 0.38 -0.55 8.24 8.51 1nfbB1 VAL 304 HA 0.00 0.10 0.89 -0.75 4.13 4.37 1nfbB1 VAL 304 HB -0.00 -0.26 0.09 -0.04 2.12 1.90 1nfbB1 VAL 304 HG13 0.00 0.09 -0.37 -0.04 0.97 0.65 1nfbB1 VAL 304 HG23 0.01 0.05 -0.19 -0.04 0.95 0.78 1nfbB1 VAL 305 H -0.00 -0.08 0.20 -0.55 8.24 7.81 1nfbB1 VAL 305 HA 0.00 0.16 0.63 -0.75 4.13 4.17 1nfbB1 VAL 305 HB -0.00 -0.01 0.12 -0.04 2.12 2.19 1nfbB1 VAL 305 HG13 0.00 0.02 -0.37 -0.04 0.97 0.58 1nfbB1 VAL 305 HG23 -0.00 -0.02 -0.11 -0.04 0.95 0.78 1nfbB1 THR 306 H -0.01 -0.04 0.22 -0.55 8.28 7.90 1nfbB1 THR 306 HA -0.01 0.33 0.83 -0.75 4.39 4.79 1nfbB1 THR 306 HB -0.04 -0.01 0.19 -0.04 4.32 4.42 1nfbB1 THR 306 HG23 -0.02 0.04 -0.14 -0.04 1.22 1.06 1nfbB1 ALA 307 H -0.08 0.21 0.16 -0.55 8.40 8.14 1nfbB1 ALA 307 HA -0.12 0.22 0.69 -0.75 4.34 4.37 1nfbB1 ALA 307 HB3 -0.41 0.07 0.03 -0.04 1.41 1.05 1nfbB1 ALA 308 H -0.13 0.06 0.06 -0.55 8.40 7.85 1nfbB1 ALA 308 HA -0.16 0.15 0.37 -0.75 4.34 3.96 1nfbB1 ALA 308 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 1nfbB1 GLN 309 H -0.07 -0.07 -0.55 -0.55 8.47 7.24 1nfbB1 GLN 309 HA -0.04 0.12 0.45 -0.75 4.36 4.13 1nfbB1 GLN 309 HB2 -0.03 -0.13 0.07 -0.04 2.15 2.03 1nfbB1 GLN 309 HB3 -0.01 0.10 -0.08 -0.04 2.02 1.98 1nfbB1 GLN 309 HG2 -0.02 0.05 0.03 -0.04 2.40 2.42 1nfbB1 GLN 309 HG3 -0.03 0.00 -0.01 -0.04 2.39 2.31 1nfbB1 GLN 309 HE21 -0.00 0.11 0.05 -0.04 6.97 7.09 1nfbB1 GLN 309 HE22 -0.01 0.02 0.03 -0.04 7.69 7.69 1nfbB1 ALA 310 H -0.03 0.23 -0.15 -0.55 8.40 7.91 1nfbB1 ALA 310 HA 0.01 0.00 0.25 -0.75 4.34 3.85 1nfbB1 ALA 310 HB3 0.10 0.03 0.07 -0.04 1.41 1.57 1nfbB1 LYS 311 H -0.07 0.55 -0.37 -0.55 8.42 7.98 1nfbB1 LYS 311 HA 0.12 0.07 0.26 -0.75 4.32 4.02 1nfbB1 LYS 311 HB2 -0.15 0.06 0.05 -0.04 1.87 1.79 1nfbB1 LYS 311 HB3 -0.05 -0.03 0.10 -0.04 1.79 1.77 1nfbB1 LYS 311 HG2 -0.01 -0.00 -0.21 -0.04 1.46 1.20 1nfbB1 LYS 311 HG3 0.15 0.03 -0.03 -0.04 1.46 1.57 1nfbB1 LYS 311 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 1nfbB1 LYS 311 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1nfbB1 LYS 311 HE2 0.13 0.02 -0.04 -0.04 2.99 3.06 1nfbB1 LYS 311 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 1nfbB1 ASN 312 H -0.04 0.25 -0.08 -0.55 8.53 8.12 1nfbB1 ASN 312 HA -0.04 0.04 0.35 -0.75 4.76 4.36 1nfbB1 ASN 312 HB2 -0.03 -0.03 0.12 -0.04 2.88 2.90 1nfbB1 ASN 312 HB3 -0.03 -0.03 -0.01 -0.04 2.79 2.68 1nfbB1 ASN 312 HD21 -0.04 -0.01 0.02 -0.04 7.03 6.96 1nfbB1 ASN 312 HD22 -0.04 -0.06 -0.01 -0.04 7.74 7.59 1nfbB1 LEU 313 H -0.02 0.25 -0.14 -0.55 8.37 7.91 1nfbB1 LEU 313 HA -0.01 -0.04 0.35 -0.75 4.35 3.89 1nfbB1 LEU 313 HB2 -0.01 0.14 0.03 -0.04 1.64 1.76 1nfbB1 LEU 313 HB3 -0.00 -0.02 -0.03 -0.04 1.64 1.55 1nfbB1 LEU 313 HG -0.01 -0.03 -0.07 -0.04 1.64 1.49 1nfbB1 LEU 313 HD13 0.01 -0.05 -0.27 -0.04 0.93 0.58 1nfbB1 LEU 313 HD23 0.01 0.02 -0.00 -0.04 0.89 0.87 1nfbB1 ILE 314 H -0.06 0.67 -0.23 -0.55 8.25 8.08 1nfbB1 ILE 314 HA -0.07 0.04 0.44 -0.75 4.18 3.83 1nfbB1 ILE 314 HB -0.25 0.13 0.15 -0.04 1.89 1.87 1nfbB1 ILE 314 HG12 -0.09 0.02 -0.07 -0.04 1.49 1.31 1nfbB1 ILE 314 HG13 -0.06 -0.01 -0.05 -0.04 1.21 1.05 1nfbB1 ILE 314 HG23 -0.56 0.01 -0.18 -0.04 0.93 0.16 1nfbB1 ILE 314 HD13 -0.18 -0.03 -0.12 -0.04 0.88 0.51 1nfbB1 ASP 315 H -0.10 0.62 0.08 -0.55 8.40 8.45 1nfbB1 ASP 315 HA -0.07 0.07 0.48 -0.75 4.63 4.36 1nfbB1 ASP 315 HB2 -0.04 0.00 0.14 -0.04 2.71 2.77 1nfbB1 ASP 315 HB3 -0.03 -0.07 0.05 -0.04 2.70 2.61 1nfbB1 ALA 316 H -0.03 0.62 -0.07 -0.55 8.40 8.37 1nfbB1 ALA 316 HA -0.00 -0.03 0.40 -0.75 4.34 3.95 1nfbB1 ALA 316 HB3 -0.00 -0.03 0.10 -0.04 1.41 1.43 1nfbB1 GLY 317 H -0.02 0.23 -0.55 -0.55 8.43 7.54 1nfbB1 GLY 317 HA2 -0.01 0.11 0.23 -0.51 4.01 3.83 1nfbB1 GLY 317 HA3 0.01 0.12 0.88 -0.51 4.01 4.50 1nfbB1 VAL 318 H -0.01 0.32 0.17 -0.55 8.24 8.17 1nfbB1 VAL 318 HA 0.01 -0.00 0.36 -0.75 4.13 3.74 1nfbB1 VAL 318 HB 0.01 0.02 0.23 -0.04 2.12 2.34 1nfbB1 VAL 318 HG13 0.01 0.02 0.05 -0.04 0.97 1.01 1nfbB1 VAL 318 HG23 -0.02 0.03 -0.29 -0.04 0.95 0.63 1nfbB1 ASP 319 H 0.02 0.79 0.48 -0.55 8.40 9.14 1nfbB1 ASP 319 HA 0.01 0.28 0.96 -0.75 4.63 5.13 1nfbB1 ASP 319 HB2 0.02 -0.06 0.14 -0.04 2.71 2.77 1nfbB1 ASP 319 HB3 0.02 -0.22 0.29 -0.04 2.70 2.74 1nfbB1 ALA 320 H 0.02 0.18 0.19 -0.55 8.40 8.25 1nfbB1 ALA 320 HA 0.02 0.27 0.38 -0.75 4.34 4.26 1nfbB1 ALA 320 HB3 0.03 0.01 0.00 -0.04 1.41 1.41 1nfbB1 LEU 321 H 0.02 0.74 0.33 -0.55 8.37 8.91 1nfbB1 LEU 321 HA 0.01 0.12 0.95 -0.75 4.35 4.67 1nfbB1 LEU 321 HB2 0.02 0.04 -0.00 -0.04 1.64 1.66 1nfbB1 LEU 321 HB3 0.02 -0.06 -0.11 -0.04 1.64 1.45 1nfbB1 LEU 321 HG 0.01 0.02 -0.41 -0.04 1.64 1.22 1nfbB1 LEU 321 HD13 0.04 0.01 -0.12 -0.04 0.93 0.82 1nfbB1 LEU 321 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1nfbB1 ARG 322 H -0.00 0.49 0.10 -0.55 8.46 8.50 1nfbB1 ARG 322 HA -0.03 0.14 0.94 -0.75 4.34 4.64 1nfbB1 ARG 322 HB2 -0.04 -0.01 -0.17 -0.04 1.90 1.64 1nfbB1 ARG 322 HB3 -0.02 0.07 0.04 -0.04 1.80 1.85 1nfbB1 ARG 322 HG2 -0.04 0.06 -0.19 -0.04 1.67 1.45 1nfbB1 ARG 322 HG3 -0.11 -0.02 -0.13 -0.04 1.67 1.37 1nfbB1 ARG 322 HD2 -0.07 0.03 -0.22 -0.04 3.22 2.92 1nfbB1 ARG 322 HD3 -0.03 -0.03 -0.14 -0.04 3.22 2.97 1nfbB1 VAL 323 H 0.00 0.54 0.22 -0.55 8.24 8.45 1nfbB1 VAL 323 HA 0.01 0.12 0.80 -0.75 4.13 4.30 1nfbB1 VAL 323 HB 0.02 0.00 0.02 -0.04 2.12 2.11 1nfbB1 VAL 323 HG13 0.01 0.01 -0.22 -0.04 0.97 0.73 1nfbB1 VAL 323 HG23 0.02 -0.00 -0.21 -0.04 0.95 0.71 1nfbB1 GLY 324 H 0.00 0.46 0.23 -0.55 8.43 8.57 1nfbB1 GLY 324 HA2 -0.00 -0.08 0.32 -0.51 4.01 3.74 1nfbB1 GLY 324 HA3 0.01 0.38 0.76 -0.51 4.01 4.65 1nfbB1 MET 325 H 0.00 0.22 -0.08 -0.55 8.47 8.06 1nfbB1 MET 325 HA 0.01 -0.01 0.45 -0.75 4.52 4.22 1nfbB1 MET 325 HB2 0.01 0.25 0.06 -0.04 2.15 2.43 1nfbB1 MET 325 HB3 0.00 -0.14 -0.19 -0.04 2.03 1.67 1nfbB1 MET 325 HG2 0.01 -0.04 -0.36 -0.04 2.63 2.20 1nfbB1 MET 325 HG3 0.01 0.02 -0.06 -0.04 2.56 2.49 1nfbB1 MET 325 HE3 0.02 0.04 -0.10 -0.04 2.10 2.02 1nfbB1 GLY 326 H 0.02 0.05 0.17 -0.55 8.43 8.12 1nfbB1 GLY 326 HA2 0.02 0.08 0.29 -0.51 4.01 3.88 1nfbB1 GLY 326 HA3 0.01 0.23 0.78 -0.51 4.01 4.51 1nfbB1 SER 327 H 0.02 0.13 0.07 -0.55 8.46 8.13 1nfbB1 SER 327 HA 0.02 0.11 0.51 -0.75 4.49 4.39 1nfbB1 SER 327 HB2 -0.00 0.23 -0.31 -0.04 3.95 3.83 1nfbB1 SER 327 HB3 0.01 -0.03 -0.16 -0.04 3.93 3.71 1nfbB1 GLY 328 H 0.05 0.16 0.13 -0.55 8.43 8.23 1nfbB1 GLY 328 HA2 0.05 -0.06 0.40 -0.51 4.01 3.89 1nfbB1 GLY 328 HA3 0.04 0.05 0.66 -0.51 4.01 4.25 1nfbB1 SER 329 H 0.02 0.03 0.21 -0.55 8.46 8.18 1nfbB1 SER 329 HA 0.04 0.14 0.66 -0.75 4.49 4.57 1nfbB1 SER 329 HB2 0.04 0.05 -0.02 -0.04 3.95 3.98 1nfbB1 SER 329 HB3 -0.02 0.09 0.11 -0.04 3.93 4.06 1nfbB1 ILE 330 H 0.08 0.16 0.16 -0.55 8.25 8.10 1nfbB1 ILE 330 HA 0.07 0.15 0.76 -0.75 4.18 4.40 1nfbB1 ILE 330 HB 0.06 0.07 -0.06 -0.04 1.89 1.91 1nfbB1 ILE 330 HG12 0.04 0.02 -0.21 -0.04 1.49 1.29 1nfbB1 ILE 330 HG13 0.05 0.01 -0.05 -0.04 1.21 1.17 1nfbB1 ILE 330 HG23 0.04 -0.03 -0.06 -0.04 0.93 0.84 1nfbB1 ILE 330 HD13 0.03 -0.00 -0.05 -0.04 0.88 0.81 1nfbB1 CYS 331 H 0.05 0.11 0.08 -0.55 8.50 8.19 1nfbB1 CYS 331 HA 0.01 0.22 0.85 -0.75 4.58 4.92 1nfbB1 CYS 331 HB2 0.02 -0.07 0.10 -0.04 2.97 2.98 1nfbB1 CYS 331 HB3 -0.05 -0.01 -0.05 -0.04 2.97 2.81 1nfbB1 ILE 332 H 0.01 0.15 0.15 -0.55 8.25 8.01 1nfbB1 ILE 332 HA 0.00 0.24 0.56 -0.75 4.18 4.23 1nfbB1 ILE 332 HB -0.01 0.07 -0.14 -0.04 1.89 1.76 1nfbB1 ILE 332 HG12 0.00 -0.52 0.21 -0.04 1.49 1.15 1nfbB1 ILE 332 HG13 -0.00 0.13 0.15 -0.04 1.21 1.45 1nfbB1 ILE 332 HG23 0.00 -0.00 -0.12 -0.04 0.93 0.77 1nfbB1 ILE 332 HD13 -0.01 0.03 0.02 -0.04 0.88 0.88 1nfbB1 THR 333 H 0.01 0.16 0.12 -0.55 8.28 8.02 1nfbB1 THR 333 HA 0.01 0.08 0.36 -0.75 4.39 4.08 1nfbB1 THR 333 HB 0.02 0.06 0.13 -0.04 4.32 4.49 1nfbB1 THR 333 HG23 0.02 0.03 0.09 -0.04 1.22 1.32 1nfbB1 GLN 334 H 0.02 0.16 0.13 -0.55 8.47 8.23 1nfbB1 GLN 334 HA 0.02 0.18 0.90 -0.75 4.36 4.70 1nfbB1 GLN 334 HB2 0.01 -0.01 -0.10 -0.04 2.15 2.02 1nfbB1 GLN 334 HB3 0.02 -0.03 0.19 -0.04 2.02 2.16 1nfbB1 GLN 334 HG2 0.01 -0.01 -0.04 -0.04 2.40 2.32 1nfbB1 GLN 334 HG3 0.01 -0.05 -0.15 -0.04 2.39 2.16 1nfbB1 GLN 334 HE21 0.01 0.04 -0.04 -0.04 6.97 6.94 1nfbB1 GLN 334 HE22 0.01 -0.03 -0.05 -0.04 7.69 7.58 1nfbB1 GLU 335 H 0.02 0.21 0.05 -0.55 8.60 8.34 1nfbB1 GLU 335 HA 0.03 0.08 0.51 -0.75 4.29 4.15 1nfbB1 GLU 335 HB2 0.03 -0.05 0.08 -0.04 2.09 2.11 1nfbB1 GLU 335 HB3 0.03 0.03 0.04 -0.04 1.99 2.05 1nfbB1 GLU 335 HG2 0.04 0.09 -0.27 -0.04 2.34 2.15 1nfbB1 GLU 335 HG3 0.03 0.00 -0.19 -0.04 2.34 2.13 1nfbB1 VAL 336 H 0.02 0.01 -0.12 -0.55 8.24 7.60 1nfbB1 VAL 336 HA 0.01 0.26 0.60 -0.75 4.13 4.26 1nfbB1 VAL 336 HB 0.01 -0.02 -0.03 -0.04 2.12 2.05 1nfbB1 VAL 336 HG13 0.01 0.04 0.05 -0.04 0.97 1.02 1nfbB1 VAL 336 HG23 0.02 -0.03 -0.04 -0.04 0.95 0.86 1nfbB1 LEU 337 H 0.02 0.13 -0.77 -0.55 8.37 7.20 1nfbB1 LEU 337 HA 0.01 -0.01 0.19 -0.75 4.35 3.78 1nfbB1 LEU 337 HB2 0.01 -0.13 0.15 -0.04 1.64 1.63 1nfbB1 LEU 337 HB3 0.02 -0.02 0.12 -0.04 1.64 1.72 1nfbB1 LEU 337 HG 0.02 0.28 -0.05 -0.04 1.64 1.84 1nfbB1 LEU 337 HD13 0.01 -0.10 -0.06 -0.04 0.93 0.74 1nfbB1 LEU 337 HD23 0.02 0.07 0.09 -0.04 0.89 1.03 1nfbB1 ALA 338 H 0.01 0.04 0.10 -0.55 8.40 8.01 1nfbB1 ALA 338 HA 0.01 0.05 0.36 -0.75 4.34 4.00 1nfbB1 ALA 338 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 1nfbB1 CYS 339 H 0.01 -0.04 -0.42 -0.55 8.50 7.50 1nfbB1 CYS 339 HA 0.00 0.09 0.75 -0.75 4.58 4.66 1nfbB1 CYS 339 HB2 0.01 0.02 -0.06 -0.04 2.97 2.89 1nfbB1 CYS 339 HB3 0.00 -0.04 0.01 -0.04 2.97 2.91 1nfbB1 GLY 340 H 0.00 -0.01 0.10 -0.55 8.43 7.98 1nfbB1 GLY 340 HA2 0.01 0.03 0.15 -0.51 4.01 3.69 1nfbB1 GLY 340 HA3 0.01 0.12 0.46 -0.51 4.01 4.08 1nfbB1 ARG 341 H -0.00 -0.07 0.13 -0.55 8.46 7.96 1nfbB1 ARG 341 HA -0.01 0.07 0.37 -0.75 4.34 4.01 1nfbB1 ARG 341 HB2 -0.00 -0.09 0.15 -0.04 1.90 1.91 1nfbB1 ARG 341 HB3 -0.01 -0.03 -0.05 -0.04 1.80 1.67 1nfbB1 ARG 341 HG2 -0.01 0.04 0.10 -0.04 1.67 1.77 1nfbB1 ARG 341 HG3 -0.00 -0.02 0.09 -0.04 1.67 1.70 1nfbB1 ARG 341 HD2 -0.00 0.02 0.05 -0.04 3.22 3.24 1nfbB1 ARG 341 HD3 0.00 -0.06 -0.01 -0.04 3.22 3.12 1nfbB1 PRO 342 HA -0.04 0.08 0.43 -0.51 4.44 4.40 1nfbB1 PRO 342 HB2 -0.02 -0.16 -0.14 -0.04 2.28 1.92 1nfbB1 PRO 342 HB3 -0.02 0.03 -0.49 -0.04 2.02 1.50 1nfbB1 PRO 342 HG2 -0.01 0.07 0.02 -0.04 2.03 2.07 1nfbB1 PRO 342 HG3 -0.01 0.13 0.03 -0.04 2.03 2.14 1nfbB1 PRO 342 HD2 -0.01 -0.02 0.22 -0.04 3.68 3.83 1nfbB1 PRO 342 HD3 -0.01 0.18 0.19 -0.04 3.65 3.97 1nfbB1 GLN 343 H -0.13 0.16 0.16 -0.55 8.47 8.12 1nfbB1 GLN 343 HA -0.12 0.01 0.45 -0.75 4.36 3.96 1nfbB1 GLN 343 HB2 -0.11 0.02 0.08 -0.04 2.15 2.10 1nfbB1 GLN 343 HB3 -0.41 -0.05 0.25 -0.04 2.02 1.77 1nfbB1 GLN 343 HG2 -0.03 0.25 -0.03 -0.04 2.40 2.55 1nfbB1 GLN 343 HG3 -0.17 -0.04 -0.07 -0.04 2.39 2.07 1nfbB1 GLN 343 HE21 0.02 0.36 -0.11 -0.04 6.97 7.20 1nfbB1 GLN 343 HE22 0.06 -0.05 -0.35 -0.04 7.69 7.31 1nfbB1 ALA 344 H -0.08 0.19 0.19 -0.55 8.40 8.15 1nfbB1 ALA 344 HA -0.09 0.16 0.46 -0.75 4.34 4.12 1nfbB1 ALA 344 HB3 0.06 0.12 -0.23 -0.04 1.41 1.32 1nfbB1 THR 345 H 0.01 0.40 0.22 -0.55 8.28 8.36 1nfbB1 THR 345 HA 0.14 0.19 0.52 -0.75 4.39 4.49 1nfbB1 THR 345 HB 0.02 0.06 0.17 -0.04 4.32 4.53 1nfbB1 THR 345 HG23 0.04 0.02 0.18 -0.04 1.22 1.42 1nfbB1 ALA 346 H -0.01 0.19 0.05 -0.55 8.40 8.08 1nfbB1 ALA 346 HA 0.02 0.16 0.47 -0.75 4.34 4.24 1nfbB1 ALA 346 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.36 1nfbB1 VAL 347 H -0.02 0.03 -0.25 -0.55 8.24 7.45 1nfbB1 VAL 347 HA 0.01 -0.01 0.21 -0.75 4.13 3.59 1nfbB1 VAL 347 HB 0.01 0.10 -0.07 -0.04 2.12 2.12 1nfbB1 VAL 347 HG13 0.06 0.04 -0.20 -0.04 0.97 0.83 1nfbB1 VAL 347 HG23 0.04 -0.03 -0.14 -0.04 0.95 0.77 1nfbB1 TYR 348 H 0.02 0.45 -0.42 -0.55 8.29 7.79 1nfbB1 TYR 348 HA -0.15 0.37 0.43 -0.75 4.56 4.45 1nfbB1 TYR 348 HB2 -0.54 0.02 0.10 -0.04 3.06 2.60 1nfbB1 TYR 348 HB3 -0.16 -0.02 0.16 -0.04 2.98 2.92 1nfbB1 TYR 348 HD2 -0.23 0.06 -0.12 -0.04 7.15 6.83 1nfbB1 TYR 348 HE2 -0.14 -0.03 -0.12 -0.04 6.85 6.52 1nfbB1 LYS 349 H 0.15 0.58 -0.04 -0.55 8.42 8.55 1nfbB1 LYS 349 HA 0.05 0.02 0.42 -0.75 4.32 4.05 1nfbB1 LYS 349 HB2 0.05 0.04 0.28 -0.04 1.87 2.20 1nfbB1 LYS 349 HB3 0.04 -0.20 0.04 -0.04 1.79 1.64 1nfbB1 LYS 349 HG2 0.25 0.06 0.18 -0.04 1.46 1.91 1nfbB1 LYS 349 HG3 0.09 -0.06 0.12 -0.04 1.46 1.56 1nfbB1 LYS 349 HD2 0.05 -0.14 0.07 -0.04 1.69 1.63 1nfbB1 LYS 349 HD3 0.12 -0.00 0.06 -0.04 1.68 1.82 1nfbB1 LYS 349 HE2 0.11 0.03 0.14 -0.04 2.99 3.23 1nfbB1 LYS 349 HE3 0.06 0.02 0.12 -0.04 2.99 3.15 1nfbB1 VAL 350 H 0.02 0.64 -0.08 -0.55 8.24 8.27 1nfbB1 VAL 350 HA 0.06 -0.10 0.12 -0.75 4.13 3.46 1nfbB1 VAL 350 HB 0.02 0.09 -0.12 -0.04 2.12 2.07 1nfbB1 VAL 350 HG13 0.05 -0.01 -0.21 -0.04 0.97 0.76 1nfbB1 VAL 350 HG23 0.01 0.05 -0.32 -0.04 0.95 0.66 1nfbB1 SER 351 H -0.01 0.53 -0.30 -0.55 8.46 8.14 1nfbB1 SER 351 HA 0.03 -0.04 0.38 -0.75 4.49 4.10 1nfbB1 SER 351 HB2 -0.05 0.19 0.18 -0.04 3.95 4.23 1nfbB1 SER 351 HB3 0.04 0.08 0.02 -0.04 3.93 4.03 1nfbB1 GLU 352 H -0.16 0.64 -0.07 -0.55 8.60 8.46 1nfbB1 GLU 352 HA 0.05 -0.00 0.33 -0.75 4.29 3.91 1nfbB1 GLU 352 HB2 -0.47 0.32 0.21 -0.04 2.09 2.11 1nfbB1 GLU 352 HB3 -0.05 -0.00 0.04 -0.04 1.99 1.94 1nfbB1 GLU 352 HG2 -0.05 0.00 0.05 -0.04 2.34 2.30 1nfbB1 GLU 352 HG3 -0.06 -0.09 -0.00 -0.04 2.34 2.14 1nfbB1 TYR 353 H 0.14 0.29 -0.61 -0.55 8.29 7.57 1nfbB1 TYR 353 HA 0.06 0.08 0.66 -0.75 4.56 4.61 1nfbB1 TYR 353 HB2 0.04 -0.06 0.03 -0.04 3.06 3.03 1nfbB1 TYR 353 HB3 0.04 0.07 0.13 -0.04 2.98 3.19 1nfbB1 TYR 353 HD2 0.06 0.01 -0.07 -0.04 7.15 7.11 1nfbB1 TYR 353 HE2 0.00 -0.02 -0.10 -0.04 6.85 6.70 1nfbB1 ALA 354 H 0.15 0.62 0.19 -0.55 8.40 8.81 1nfbB1 ALA 354 HA 0.08 -0.07 0.35 -0.75 4.34 3.94 1nfbB1 ALA 354 HB3 0.05 0.08 0.06 -0.04 1.41 1.56 1nfbB1 ARG 355 H -0.01 0.73 -0.17 -0.55 8.46 8.47 1nfbB1 ARG 355 HA -0.04 0.01 0.27 -0.75 4.34 3.82 1nfbB1 ARG 355 HB2 -0.15 -0.05 -0.01 -0.04 1.90 1.65 1nfbB1 ARG 355 HB3 -0.07 0.03 -0.01 -0.04 1.80 1.71 1nfbB1 ARG 355 HG2 -0.08 0.16 -0.14 -0.04 1.67 1.56 1nfbB1 ARG 355 HG3 -0.17 0.01 -0.31 -0.04 1.67 1.16 1nfbB1 ARG 355 HD2 -0.46 -0.05 -0.09 -0.04 3.22 2.58 1nfbB1 ARG 355 HD3 -0.44 -0.02 -0.10 -0.04 3.22 2.62 1nfbB1 ARG 356 H -0.14 0.49 -0.53 -0.55 8.46 7.73 1nfbB1 ARG 356 HA -0.28 0.02 0.45 -0.75 4.34 3.78 1nfbB1 ARG 356 HB2 -0.43 0.37 0.20 -0.04 1.90 2.00 1nfbB1 ARG 356 HB3 -0.86 -0.09 0.02 -0.04 1.80 0.82 1nfbB1 ARG 356 HG2 -0.25 -0.09 0.07 -0.04 1.67 1.36 1nfbB1 ARG 356 HG3 -0.20 -0.01 0.05 -0.04 1.67 1.46 1nfbB1 ARG 356 HD2 -0.05 -0.03 0.08 -0.04 3.22 3.18 1nfbB1 ARG 356 HD3 -0.07 0.21 0.29 -0.04 3.22 3.61 1nfbB1 PHE 357 H 0.02 0.53 -0.25 -0.55 8.34 8.09 1nfbB1 PHE 357 HA -0.10 0.17 0.85 -0.75 4.62 4.79 1nfbB1 PHE 357 HB2 -0.12 0.02 0.03 -0.04 3.15 3.04 1nfbB1 PHE 357 HB3 -0.08 0.01 0.11 -0.04 3.06 3.05 1nfbB1 PHE 357 HD2 -0.26 0.10 -0.03 -0.04 7.28 7.05 1nfbB1 PHE 357 HE2 -0.91 -0.04 -0.07 -0.04 7.38 6.32 1nfbB1 PHE 357 HZ -0.13 -0.08 -0.06 -0.04 7.32 7.01 1nfbB1 GLY 358 H -0.03 0.28 -0.25 -0.55 8.43 7.88 1nfbB1 GLY 358 HA2 -0.02 0.02 0.23 -0.51 4.01 3.73 1nfbB1 GLY 358 HA3 -0.00 0.07 0.45 -0.51 4.01 4.01 1nfbB1 VAL 359 H 0.06 0.28 -0.27 -0.55 8.24 7.75 1nfbB1 VAL 359 HA 0.02 0.21 0.54 -0.75 4.13 4.16 1nfbB1 VAL 359 HB 0.04 -0.09 0.03 -0.04 2.12 2.05 1nfbB1 VAL 359 HG13 0.01 -0.00 -0.37 -0.04 0.97 0.57 1nfbB1 VAL 359 HG23 0.04 0.01 -0.19 -0.04 0.95 0.76 1nfbB1 PRO 360 HA 0.02 0.06 0.41 -0.51 4.44 4.41 1nfbB1 PRO 360 HB2 0.02 0.09 -0.19 -0.04 2.28 2.16 1nfbB1 PRO 360 HB3 0.02 0.06 -0.01 -0.04 2.02 2.04 1nfbB1 PRO 360 HG2 0.02 0.04 -0.47 -0.04 2.03 1.58 1nfbB1 PRO 360 HG3 0.01 0.04 -0.19 -0.04 2.03 1.85 1nfbB1 PRO 360 HD2 0.02 0.22 0.20 -0.04 3.68 4.08 1nfbB1 PRO 360 HD3 0.01 0.46 0.23 -0.04 3.65 4.32 1nfbB1 VAL 361 H 0.02 0.19 0.22 -0.55 8.24 8.12 1nfbB1 VAL 361 HA 0.02 0.21 1.04 -0.75 4.13 4.64 1nfbB1 VAL 361 HB 0.03 0.09 0.07 -0.04 2.12 2.27 1nfbB1 VAL 361 HG13 0.02 -0.04 -0.34 -0.04 0.97 0.57 1nfbB1 VAL 361 HG23 0.03 0.00 -0.24 -0.04 0.95 0.70 1nfbB1 ILE 362 H 0.00 0.76 0.36 -0.55 8.25 8.82 1nfbB1 ILE 362 HA 0.00 0.16 0.73 -0.75 4.18 4.32 1nfbB1 ILE 362 HB -0.05 -0.10 0.11 -0.04 1.89 1.81 1nfbB1 ILE 362 HG12 -0.02 0.06 -0.19 -0.04 1.49 1.29 1nfbB1 ILE 362 HG13 -0.01 0.09 -0.15 -0.04 1.21 1.10 1nfbB1 ILE 362 HG23 -0.06 -0.03 -0.45 -0.04 0.93 0.35 1nfbB1 ILE 362 HD13 -0.12 -0.02 -0.24 -0.04 0.88 0.46 1nfbB1 ALA 363 H 0.03 0.68 0.20 -0.55 8.40 8.76 1nfbB1 ALA 363 HA 0.05 0.07 0.62 -0.75 4.34 4.33 1nfbB1 ALA 363 HB3 0.11 0.01 0.11 -0.04 1.41 1.61 1nfbB1 ASP 364 H 0.01 0.67 0.27 -0.55 8.40 8.81 1nfbB1 ASP 364 HA 0.01 0.04 0.88 -0.75 4.63 4.80 1nfbB1 ASP 364 HB2 -0.05 -0.04 -0.13 -0.04 2.71 2.46 1nfbB1 ASP 364 HB3 -0.01 0.17 -0.00 -0.04 2.70 2.81 1nfbB1 GLY 365 H 0.05 0.30 0.12 -0.55 8.43 8.35 1nfbB1 GLY 365 HA2 0.05 -0.20 0.34 -0.51 4.01 3.69 1nfbB1 GLY 365 HA3 0.05 0.23 0.68 -0.51 4.01 4.46 1nfbB1 GLY 366 H 0.08 -0.02 0.12 -0.55 8.43 8.06 1nfbB1 GLY 366 HA2 0.14 -0.04 0.34 -0.51 4.01 3.94 1nfbB1 GLY 366 HA3 0.17 0.15 0.48 -0.51 4.01 4.30 1nfbB1 ILE 367 H 0.12 0.02 0.04 -0.55 8.25 7.89 1nfbB1 ILE 367 HA 0.28 0.23 1.00 -0.75 4.18 4.94 1nfbB1 ILE 367 HB 0.06 -0.13 0.07 -0.04 1.89 1.84 1nfbB1 ILE 367 HG12 0.15 -0.01 -0.47 -0.04 1.49 1.12 1nfbB1 ILE 367 HG13 0.05 0.10 -0.18 -0.04 1.21 1.14 1nfbB1 ILE 367 HG23 -0.00 0.00 -0.24 -0.04 0.93 0.64 1nfbB1 ILE 367 HD13 -0.05 0.03 -0.20 -0.04 0.88 0.62 1nfbB1 GLN 368 H -0.43 0.10 0.17 -0.55 8.47 7.76 1nfbB1 GLN 368 HA -0.05 0.19 1.00 -0.75 4.36 4.75 1nfbB1 GLN 368 HB2 -0.40 0.03 0.01 -0.04 2.15 1.75 1nfbB1 GLN 368 HB3 -0.09 0.06 0.07 -0.04 2.02 2.01 1nfbB1 GLN 368 HG2 0.02 0.01 -0.19 -0.04 2.40 2.20 1nfbB1 GLN 368 HG3 0.08 -0.11 -0.46 -0.04 2.39 1.86 1nfbB1 GLN 368 HE21 0.06 0.05 -0.04 -0.04 6.97 7.01 1nfbB1 GLN 368 HE22 0.05 -0.04 -0.06 -0.04 7.69 7.59 1nfbB1 ASN 369 H -0.39 0.04 0.19 -0.55 8.53 7.82 1nfbB1 ASN 369 HA -0.03 0.25 0.57 -0.75 4.76 4.79 1nfbB1 ASN 369 HB2 -0.05 -0.06 0.15 -0.04 2.88 2.89 1nfbB1 ASN 369 HB3 -0.08 0.23 -0.07 -0.04 2.79 2.83 1nfbB1 ASN 369 HD21 -0.19 0.08 -0.06 -0.04 7.03 6.83 1nfbB1 ASN 369 HD22 -0.17 0.12 -0.17 -0.04 7.74 7.48 1nfbB1 VAL 370 H -0.04 0.26 0.13 -0.55 8.24 8.04 1nfbB1 VAL 370 HA -0.10 0.10 0.33 -0.75 4.13 3.70 1nfbB1 VAL 370 HB -0.08 0.04 0.04 -0.04 2.12 2.08 1nfbB1 VAL 370 HG13 -0.15 -0.00 -0.07 -0.04 0.97 0.71 1nfbB1 VAL 370 HG23 -0.17 0.02 0.11 -0.04 0.95 0.87 1nfbB1 GLY 371 H -0.03 0.09 -0.19 -0.55 8.43 7.75 1nfbB1 GLY 371 HA2 -0.03 0.13 0.30 -0.51 4.01 3.89 1nfbB1 GLY 371 HA3 0.00 0.10 0.25 -0.51 4.01 3.85 1nfbB1 HIS 372 H 0.09 0.03 -0.28 -0.55 8.41 7.70 1nfbB1 HIS 372 HA -0.39 0.11 0.37 -0.75 4.63 3.96 1nfbB1 HIS 372 HB2 -0.15 0.11 0.23 -0.04 3.26 3.41 1nfbB1 HIS 372 HB3 -0.39 0.12 0.08 -0.04 3.20 2.96 1nfbB1 HIS 372 HD2 -0.08 -0.02 -0.03 -0.04 6.97 6.79 1nfbB1 HIS 372 HE1 0.09 0.02 -0.02 -0.04 7.75 7.80 1nfbB1 ILE 373 H -0.07 0.30 -0.28 -0.55 8.25 7.65 1nfbB1 ILE 373 HA -0.12 0.03 0.30 -0.75 4.18 3.63 1nfbB1 ILE 373 HB -0.08 0.14 0.11 -0.04 1.89 2.02 1nfbB1 ILE 373 HG12 -0.06 -0.02 -0.10 -0.04 1.49 1.27 1nfbB1 ILE 373 HG13 -0.07 0.02 0.01 -0.04 1.21 1.13 1nfbB1 ILE 373 HG23 -0.05 0.00 -0.19 -0.04 0.93 0.65 1nfbB1 ILE 373 HD13 -0.10 -0.03 -0.11 -0.04 0.88 0.60 1nfbB1 ALA 374 H -0.07 0.43 -0.05 -0.55 8.40 8.17 1nfbB1 ALA 374 HA -0.03 0.04 0.33 -0.75 4.34 3.93 1nfbB1 ALA 374 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 1nfbB1 LYS 375 H -0.09 0.52 -0.21 -0.55 8.42 8.08 1nfbB1 LYS 375 HA 0.12 0.03 0.32 -0.75 4.32 4.04 1nfbB1 LYS 375 HB2 -0.24 0.09 0.12 -0.04 1.87 1.80 1nfbB1 LYS 375 HB3 0.13 -0.04 -0.03 -0.04 1.79 1.81 1nfbB1 LYS 375 HG2 -0.06 -0.03 -0.06 -0.04 1.46 1.27 1nfbB1 LYS 375 HG3 -0.10 0.09 -0.00 -0.04 1.46 1.41 1nfbB1 LYS 375 HD2 -0.28 -0.13 -0.04 -0.04 1.69 1.21 1nfbB1 LYS 375 HD3 -0.71 0.04 0.01 -0.04 1.68 0.98 1nfbB1 LYS 375 HE2 -0.32 -0.03 0.02 -0.04 2.99 2.62 1nfbB1 LYS 375 HE3 -0.14 -0.13 -0.03 -0.04 2.99 2.65 1nfbB1 ALA 376 H -0.18 0.48 -0.19 -0.55 8.40 7.96 1nfbB1 ALA 376 HA 0.26 -0.03 0.41 -0.75 4.34 4.22 1nfbB1 ALA 376 HB3 -0.08 0.02 0.10 -0.04 1.41 1.42 1nfbB1 LEU 377 H 0.00 0.66 -0.08 -0.55 8.37 8.41 1nfbB1 LEU 377 HA 0.04 0.12 0.43 -0.75 4.35 4.19 1nfbB1 LEU 377 HB2 0.01 0.03 0.07 -0.04 1.64 1.70 1nfbB1 LEU 377 HB3 0.02 0.05 -0.01 -0.04 1.64 1.66 1nfbB1 LEU 377 HG -0.01 0.07 -0.07 -0.04 1.64 1.59 1nfbB1 LEU 377 HD13 -0.01 -0.04 -0.14 -0.04 0.93 0.69 1nfbB1 LEU 377 HD23 0.01 -0.00 -0.41 -0.04 0.89 0.45 1nfbB1 ALA 378 H 0.06 0.59 -0.17 -0.55 8.40 8.34 1nfbB1 ALA 378 HA 0.07 0.01 0.22 -0.75 4.34 3.89 1nfbB1 ALA 378 HB3 0.13 -0.00 0.00 -0.04 1.41 1.50 1nfbB1 LEU 379 H 0.08 0.33 -0.59 -0.55 8.37 7.64 1nfbB1 LEU 379 HA -0.04 0.09 0.55 -0.75 4.35 4.19 1nfbB1 LEU 379 HB2 0.01 0.08 -0.03 -0.04 1.64 1.66 1nfbB1 LEU 379 HB3 -0.15 -0.11 0.04 -0.04 1.64 1.37 1nfbB1 LEU 379 HG 0.10 0.19 -0.03 -0.04 1.64 1.86 1nfbB1 LEU 379 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.89 1nfbB1 LEU 379 HD23 -1.06 -0.02 -0.09 -0.04 0.89 -0.33 1nfbB1 GLY 380 H 0.04 0.51 -0.33 -0.55 8.43 8.10 1nfbB1 GLY 380 HA2 0.15 0.01 0.21 -0.51 4.01 3.87 1nfbB1 GLY 380 HA3 0.03 0.14 0.86 -0.51 4.01 4.52 1nfbB1 ALA 381 H 0.05 0.22 0.08 -0.55 8.40 8.20 1nfbB1 ALA 381 HA 0.04 -0.01 0.52 -0.75 4.34 4.12 1nfbB1 ALA 381 HB3 0.05 0.00 -0.12 -0.04 1.41 1.30 1nfbB1 SER 382 H 0.03 0.39 0.40 -0.55 8.46 8.73 1nfbB1 SER 382 HA 0.03 0.12 0.71 -0.75 4.49 4.59 1nfbB1 SER 382 HB2 0.02 -0.02 0.21 -0.04 3.95 4.12 1nfbB1 SER 382 HB3 0.02 0.07 0.09 -0.04 3.93 4.06 1nfbB1 THR 383 H 0.02 0.26 0.27 -0.55 8.28 8.28 1nfbB1 THR 383 HA 0.01 0.24 0.84 -0.75 4.39 4.73 1nfbB1 THR 383 HB 0.01 0.14 -0.03 -0.04 4.32 4.40 1nfbB1 THR 383 HG23 0.02 0.03 -0.46 -0.04 1.22 0.77 1nfbB1 VAL 384 H 0.00 0.75 0.22 -0.55 8.24 8.67 1nfbB1 VAL 384 HA 0.01 0.06 0.88 -0.75 4.13 4.33 1nfbB1 VAL 384 HB -0.01 -0.04 -0.03 -0.04 2.12 2.00 1nfbB1 VAL 384 HG13 0.01 -0.00 -0.20 -0.04 0.97 0.74 1nfbB1 VAL 384 HG23 0.00 0.00 -0.29 -0.04 0.95 0.62 1nfbB1 MET 385 H -0.00 0.45 -0.01 -0.55 8.47 8.36 1nfbB1 MET 385 HA -0.03 0.64 0.90 -0.75 4.52 5.27 1nfbB1 MET 385 HB2 -0.10 0.04 -0.22 -0.04 2.15 1.82 1nfbB1 MET 385 HB3 -0.04 -0.09 -0.04 -0.04 2.03 1.81 1nfbB1 MET 385 HG2 -0.05 -0.18 -0.36 -0.04 2.63 2.00 1nfbB1 MET 385 HG3 -0.09 0.11 -0.39 -0.04 2.56 2.15 1nfbB1 MET 385 HE3 -0.53 0.06 -0.30 -0.04 2.10 1.28 1nfbB1 MET 386 H 0.00 0.58 0.36 -0.55 8.47 8.87 1nfbB1 MET 386 HA 0.02 0.03 0.85 -0.75 4.52 4.67 1nfbB1 MET 386 HB2 0.04 -0.09 -0.11 -0.04 2.15 1.95 1nfbB1 MET 386 HB3 0.02 0.06 -0.13 -0.04 2.03 1.94 1nfbB1 MET 386 HG2 0.01 0.17 0.02 -0.04 2.63 2.79 1nfbB1 MET 386 HG3 0.04 -0.01 -0.15 -0.04 2.56 2.40 1nfbB1 MET 386 HE3 -0.01 -0.01 -0.22 -0.04 2.10 1.82 1nfbB1 GLY 387 H 0.01 0.04 0.06 -0.55 8.43 8.00 1nfbB1 GLY 387 HA2 -0.01 0.25 0.99 -0.51 4.01 4.73 1nfbB1 GLY 387 HA3 -0.03 0.00 0.41 -0.51 4.01 3.89 1nfbB1 SER 388 H -0.05 0.13 0.18 -0.55 8.46 8.17 1nfbB1 SER 388 HA -0.08 0.14 0.39 -0.75 4.49 4.18 1nfbB1 SER 388 HB2 -0.02 0.13 0.02 -0.04 3.95 4.04 1nfbB1 SER 388 HB3 -0.07 0.10 0.12 -0.04 3.93 4.03 1nfbB1 LEU 389 H 0.02 0.03 -0.11 -0.55 8.37 7.76 1nfbB1 LEU 389 HA 0.05 0.08 0.28 -0.75 4.35 4.01 1nfbB1 LEU 389 HB2 0.05 0.14 0.09 -0.04 1.64 1.88 1nfbB1 LEU 389 HB3 0.09 -0.08 -0.11 -0.04 1.64 1.50 1nfbB1 LEU 389 HG 0.33 0.03 -0.16 -0.04 1.64 1.79 1nfbB1 LEU 389 HD13 0.16 0.02 0.01 -0.04 0.93 1.09 1nfbB1 LEU 389 HD23 0.04 -0.03 -0.37 -0.04 0.89 0.48 1nfbB1 LEU 390 H 0.04 0.56 -0.68 -0.55 8.37 7.74 1nfbB1 LEU 390 HA 0.12 0.15 0.87 -0.75 4.35 4.73 1nfbB1 LEU 390 HB2 0.04 0.10 -0.04 -0.04 1.64 1.71 1nfbB1 LEU 390 HB3 0.07 -0.00 -0.02 -0.04 1.64 1.65 1nfbB1 LEU 390 HG 0.11 -0.15 -0.30 -0.04 1.64 1.25 1nfbB1 LEU 390 HD13 0.05 0.02 -0.11 -0.04 0.93 0.85 1nfbB1 LEU 390 HD23 0.30 0.02 -0.16 -0.04 0.89 1.01 1nfbB1 ALA 391 H -0.03 0.23 0.13 -0.55 8.40 8.19 1nfbB1 ALA 391 HA -0.04 0.12 0.35 -0.75 4.34 4.01 1nfbB1 ALA 391 HB3 -0.07 -0.05 0.05 -0.04 1.41 1.30 1nfbB1 ALA 392 H -0.09 0.07 -0.33 -0.55 8.40 7.50 1nfbB1 ALA 392 HA -0.11 0.07 0.35 -0.75 4.34 3.89 1nfbB1 ALA 392 HB3 -0.14 -0.04 -0.03 -0.04 1.41 1.15 1nfbB1 THR 393 H -0.14 0.44 -0.32 -0.55 8.28 7.71 1nfbB1 THR 393 HA -0.18 0.30 0.41 -0.75 4.39 4.16 1nfbB1 THR 393 HB -0.06 -0.12 0.09 -0.04 4.32 4.18 1nfbB1 THR 393 HG23 -0.17 -0.02 0.06 -0.04 1.22 1.05 1nfbB1 THR 394 H -0.07 0.26 0.19 -0.55 8.28 8.12 1nfbB1 THR 394 HA -0.08 0.21 0.44 -0.75 4.39 4.21 1nfbB1 THR 394 HB -0.02 -0.03 -0.02 -0.04 4.32 4.21 1nfbB1 THR 394 HG23 -0.07 0.07 0.05 -0.04 1.22 1.22 1nfbB1 GLU 395 H -0.03 -0.04 -0.09 -0.55 8.60 7.89 1nfbB1 GLU 395 HA -0.01 0.08 0.28 -0.75 4.29 3.89 1nfbB1 GLU 395 HB2 -0.02 0.02 -0.00 -0.04 2.09 2.04 1nfbB1 GLU 395 HB3 -0.02 -0.06 -0.02 -0.04 1.99 1.84 1nfbB1 GLU 395 HG2 -0.05 -0.01 0.03 -0.04 2.34 2.27 1nfbB1 GLU 395 HG3 0.00 0.09 -0.00 -0.04 2.34 2.39 1nfbB1 ALA 396 H -0.03 0.34 -0.96 -0.55 8.40 7.20 1nfbB1 ALA 396 HA 0.01 0.10 0.70 -0.75 4.34 4.39 1nfbB1 ALA 396 HB3 -0.02 0.08 0.10 -0.04 1.41 1.52 1nfbB1 PRO 397 HA 0.03 0.00 0.47 -0.51 4.44 4.43 1nfbB1 PRO 397 HB2 0.08 0.02 -0.01 -0.04 2.28 2.33 1nfbB1 PRO 397 HB3 0.07 -0.09 0.03 -0.04 2.02 1.98 1nfbB1 PRO 397 HG2 0.07 0.06 -0.06 -0.04 2.03 2.06 1nfbB1 PRO 397 HG3 0.11 -0.04 -0.28 -0.04 2.03 1.78 1nfbB1 PRO 397 HD2 0.03 0.25 -0.11 -0.04 3.68 3.81 1nfbB1 PRO 397 HD3 0.04 -0.03 0.01 -0.04 3.65 3.63 1nfbB1 GLY 398 H 0.02 0.17 0.24 -0.55 8.43 8.32 1nfbB1 GLY 398 HA2 0.05 -0.04 0.31 -0.51 4.01 3.81 1nfbB1 GLY 398 HA3 0.05 0.17 0.72 -0.51 4.01 4.44 1nfbB1 GLU 399 H 0.06 0.15 0.07 -0.55 8.60 8.33 1nfbB1 GLU 399 HA 0.01 0.02 0.45 -0.75 4.29 4.02 1nfbB1 GLU 399 HB2 -0.07 -0.03 0.07 -0.04 2.09 2.01 1nfbB1 GLU 399 HB3 -0.03 0.25 0.26 -0.04 1.99 2.42 1nfbB1 GLU 399 HG2 -0.04 -0.02 -0.29 -0.04 2.34 1.95 1nfbB1 GLU 399 HG3 -0.14 -0.03 0.11 -0.04 2.34 2.24 1nfbB1 TYR 400 H 0.14 0.11 0.14 -0.55 8.29 8.14 1nfbB1 TYR 400 HA 0.00 0.09 0.37 -0.75 4.56 4.26 1nfbB1 TYR 400 HB2 0.05 -0.11 -0.27 -0.04 3.06 2.69 1nfbB1 TYR 400 HB3 0.07 0.00 0.15 -0.04 2.98 3.16 1nfbB1 TYR 400 HD2 0.02 -0.03 0.02 -0.04 7.15 7.12 1nfbB1 TYR 400 HE2 0.02 -0.03 0.01 -0.04 6.85 6.81 1nfbB1 PHE 401 H 0.18 0.06 0.19 -0.55 8.34 8.22 1nfbB1 PHE 401 HA 0.07 0.27 0.77 -0.75 4.62 4.99 1nfbB1 PHE 401 HB2 0.01 -0.03 0.10 -0.04 3.15 3.19 1nfbB1 PHE 401 HB3 -0.02 -0.01 0.01 -0.04 3.06 2.99 1nfbB1 PHE 401 HD2 0.03 0.01 -0.01 -0.04 7.28 7.27 1nfbB1 PHE 401 HE2 0.02 -0.04 -0.06 -0.04 7.38 7.26 1nfbB1 PHE 401 HZ 0.01 0.00 -0.06 -0.04 7.32 7.24 1nfbB1 PHE 402 H -0.66 0.36 0.17 -0.55 8.34 7.66 1nfbB1 PHE 402 HA -0.19 0.11 0.78 -0.75 4.62 4.57 1nfbB1 PHE 402 HB2 -0.16 0.12 0.12 -0.04 3.15 3.18 1nfbB1 PHE 402 HB3 -0.20 -0.16 0.09 -0.04 3.06 2.75 1nfbB1 PHE 402 HD2 -0.05 -0.04 -0.00 -0.04 7.28 7.14 1nfbB1 PHE 402 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.33 1nfbB1 PHE 402 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 1nfbB1 SER 403 H -0.13 0.19 0.07 -0.55 8.46 8.04 1nfbB1 SER 403 HA -0.39 0.25 0.69 -0.75 4.49 4.28 1nfbB1 SER 403 HB2 0.03 0.07 0.08 -0.04 3.95 4.10 1nfbB1 SER 403 HB3 -0.03 -0.02 0.02 -0.04 3.93 3.86 1nfbB1 ASP 404 H 0.05 -0.03 -0.21 -0.55 8.40 7.66 1nfbB1 ASP 404 HA -0.00 0.13 0.48 -0.75 4.63 4.48 1nfbB1 ASP 404 HB2 -0.02 -0.06 0.06 -0.04 2.71 2.65 1nfbB1 ASP 404 HB3 -0.02 0.04 0.00 -0.04 2.70 2.67 1nfbB1 GLY 405 H -0.08 0.02 -0.22 -0.55 8.43 7.60 1nfbB1 GLY 405 HA2 -0.04 0.25 0.90 -0.51 4.01 4.62 1nfbB1 GLY 405 HA3 -0.06 -0.05 0.26 -0.51 4.01 3.64 1nfbB1 ILE 406 H -0.07 0.07 0.11 -0.55 8.25 7.81 1nfbB1 ILE 406 HA 0.01 0.29 1.03 -0.75 4.18 4.75 1nfbB1 ILE 406 HB 0.00 0.00 0.11 -0.04 1.89 1.96 1nfbB1 ILE 406 HG12 -0.05 -0.14 -0.04 -0.04 1.49 1.22 1nfbB1 ILE 406 HG13 -0.04 0.04 -0.04 -0.04 1.21 1.13 1nfbB1 ILE 406 HG23 -0.00 0.01 -0.12 -0.04 0.93 0.78 1nfbB1 ILE 406 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.79 1nfbB1 ARG 407 H 0.05 0.10 0.15 -0.55 8.46 8.20 1nfbB1 ARG 407 HA 0.20 0.12 0.56 -0.75 4.34 4.46 1nfbB1 ARG 407 HB2 0.05 -0.03 0.12 -0.04 1.90 2.00 1nfbB1 ARG 407 HB3 0.08 0.00 -0.04 -0.04 1.80 1.81 1nfbB1 ARG 407 HG2 0.12 0.07 0.02 -0.04 1.67 1.83 1nfbB1 ARG 407 HG3 0.08 -0.03 0.10 -0.04 1.67 1.78 1nfbB1 ARG 407 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 1nfbB1 ARG 407 HD3 0.02 0.01 0.00 -0.04 3.22 3.21 1nfbB1 LEU 408 H 0.20 0.33 0.18 -0.55 8.37 8.53 1nfbB1 LEU 408 HA 0.06 0.01 0.51 -0.75 4.35 4.18 1nfbB1 LEU 408 HB2 0.11 -0.00 -0.01 -0.04 1.64 1.70 1nfbB1 LEU 408 HB3 0.07 0.04 0.01 -0.04 1.64 1.71 1nfbB1 LEU 408 HG 0.02 0.04 -0.17 -0.04 1.64 1.49 1nfbB1 LEU 408 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 1nfbB1 LEU 408 HD23 0.02 0.01 0.17 -0.04 0.89 1.05 1nfbB1 LYS 409 H 0.06 0.20 0.15 -0.55 8.42 8.27 1nfbB1 LYS 409 HA 0.13 0.22 0.66 -0.75 4.32 4.57 1nfbB1 LYS 409 HB2 0.04 -0.06 -0.11 -0.04 1.87 1.69 1nfbB1 LYS 409 HB3 0.06 0.06 0.09 -0.04 1.79 1.96 1nfbB1 LYS 409 HG2 0.01 0.10 -0.11 -0.04 1.46 1.42 1nfbB1 LYS 409 HG3 0.10 0.15 -0.20 -0.04 1.46 1.47 1nfbB1 LYS 409 HD2 0.06 0.04 -0.19 -0.04 1.69 1.57 1nfbB1 LYS 409 HD3 0.08 -0.26 -0.45 -0.04 1.68 1.01 1nfbB1 LYS 409 HE2 0.02 -0.02 -0.13 -0.04 2.99 2.82 1nfbB1 LYS 409 HE3 0.01 -0.02 -0.12 -0.04 2.99 2.82 1nfbB1 LYS 410 H 0.11 0.24 -0.20 -0.55 8.42 8.02 1nfbB1 LYS 410 HA 0.04 0.19 0.93 -0.75 4.32 4.73 1nfbB1 LYS 410 HB2 0.15 0.01 0.04 -0.04 1.87 2.03 1nfbB1 LYS 410 HB3 0.04 0.01 -0.05 -0.04 1.79 1.75 1nfbB1 LYS 410 HG2 -0.18 -0.02 -0.28 -0.04 1.46 0.94 1nfbB1 LYS 410 HG3 -0.52 0.02 -0.06 -0.04 1.46 0.86 1nfbB1 LYS 410 HD2 -0.08 0.19 -0.08 -0.04 1.69 1.68 1nfbB1 LYS 410 HD3 -0.29 0.00 -0.10 -0.04 1.68 1.25 1nfbB1 LYS 410 HE2 -0.10 -0.01 0.01 -0.04 2.99 2.84 1nfbB1 LYS 410 HE3 -0.16 -0.01 -0.02 -0.04 2.99 2.76 1nfbB1 TYR 411 H 0.14 0.28 0.14 -0.55 8.29 8.30 1nfbB1 TYR 411 HA 0.01 0.16 0.90 -0.75 4.56 4.88 1nfbB1 TYR 411 HB2 0.01 -0.00 -0.05 -0.04 3.06 2.98 1nfbB1 TYR 411 HB3 0.01 0.02 0.09 -0.04 2.98 3.05 1nfbB1 TYR 411 HD2 -0.00 0.10 0.08 -0.04 7.15 7.29 1nfbB1 TYR 411 HE2 -0.02 -0.07 -0.07 -0.04 6.85 6.65 1nfbB1 ARG 412 H -0.09 0.23 0.13 -0.55 8.46 8.18 1nfbB1 ARG 412 HA -0.13 0.17 0.92 -0.75 4.34 4.56 1nfbB1 ARG 412 HB2 0.01 0.03 -0.19 -0.04 1.90 1.71 1nfbB1 ARG 412 HB3 -0.02 0.02 -0.00 -0.04 1.80 1.76 1nfbB1 ARG 412 HG2 -0.05 0.02 -0.09 -0.04 1.67 1.51 1nfbB1 ARG 412 HG3 -0.02 0.02 0.05 -0.04 1.67 1.68 1nfbB1 ARG 412 HD2 0.01 -0.01 -0.10 -0.04 3.22 3.08 1nfbB1 ARG 412 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1nfbB1 GLY 413 H -0.12 0.24 0.17 -0.55 8.43 8.17 1nfbB1 GLY 413 HA2 -0.13 0.20 0.86 -0.51 4.01 4.42 1nfbB1 GLY 413 HA3 -0.17 -0.01 0.23 -0.51 4.01 3.55 1nfbB1 MET 414 H -0.05 0.14 0.05 -0.55 8.47 8.06 1nfbB1 MET 414 HA -0.02 0.14 0.18 -0.75 4.52 4.07 1nfbB1 MET 414 HB2 -0.02 0.05 0.07 -0.04 2.15 2.20 1nfbB1 MET 414 HB3 -0.02 0.02 0.09 -0.04 2.03 2.08 1nfbB1 MET 414 HG2 -0.02 -0.05 0.04 -0.04 2.63 2.56 1nfbB1 MET 414 HG3 -0.02 0.02 0.00 -0.04 2.56 2.52 1nfbB1 MET 414 HE3 -0.03 0.01 0.01 -0.04 2.10 2.04 1nfbB1 ASP 449 HA -0.05 -0.10 0.13 -0.75 4.63 3.85 1nfbB1 ASP 449 HB2 -0.04 -0.03 0.01 -0.04 2.71 2.60 1nfbB1 ASP 449 HB3 -0.35 0.09 -0.05 -0.04 2.70 2.35 1nfbB1 LYS 450 H -0.13 0.00 0.02 -0.55 8.42 7.76 1nfbB1 LYS 450 HA -0.19 -0.23 0.40 -0.75 4.32 3.55 1nfbB1 LYS 450 HB2 -0.24 -0.06 -0.13 -0.04 1.87 1.40 1nfbB1 LYS 450 HB3 -0.30 0.06 -0.49 -0.04 1.79 1.03 1nfbB1 LYS 450 HG2 -0.62 -0.02 -0.07 -0.04 1.46 0.71 1nfbB1 LYS 450 HG3 -0.34 -0.05 0.04 -0.04 1.46 1.08 1nfbB1 LYS 450 HD2 -0.76 0.04 -0.06 -0.04 1.69 0.86 1nfbB1 LYS 450 HD3 -1.21 -0.03 -0.02 -0.04 1.68 0.38 1nfbB1 LYS 450 HE2 -0.22 -0.01 -0.03 -0.04 2.99 2.70 1nfbB1 LYS 450 HE3 -0.21 0.01 -0.01 -0.04 2.99 2.74 1nfbB1 GLY 451 H -0.12 -0.02 0.03 -0.55 8.43 7.78 1nfbB1 GLY 451 HA2 -0.06 0.16 0.36 -0.51 4.01 3.96 1nfbB1 GLY 451 HA3 -0.04 -0.03 0.37 -0.51 4.01 3.80 1nfbB1 SER 452 H 0.02 0.14 0.19 -0.55 8.46 8.26 1nfbB1 SER 452 HA 0.02 0.08 0.51 -0.75 4.49 4.35 1nfbB1 SER 452 HB2 0.08 0.15 0.16 -0.04 3.95 4.30 1nfbB1 SER 452 HB3 0.11 0.04 0.11 -0.04 3.93 4.15 1nfbB1 ILE 453 H -0.02 0.21 0.23 -0.55 8.25 8.12 1nfbB1 ILE 453 HA 0.10 0.06 0.49 -0.75 4.18 4.08 1nfbB1 ILE 453 HB -0.18 0.02 0.09 -0.04 1.89 1.78 1nfbB1 ILE 453 HG12 -0.01 -0.07 0.09 -0.04 1.49 1.46 1nfbB1 ILE 453 HG13 -0.03 0.09 0.01 -0.04 1.21 1.24 1nfbB1 ILE 453 HG23 -0.11 0.02 -0.22 -0.04 0.93 0.57 1nfbB1 ILE 453 HD13 0.13 0.02 0.02 -0.04 0.88 1.00 1nfbB1 HIS 454 H 0.04 0.04 -0.39 -0.55 8.41 7.55 1nfbB1 HIS 454 HA 0.09 0.17 0.43 -0.75 4.63 4.57 1nfbB1 HIS 454 HB2 0.07 -0.04 -0.03 -0.04 3.26 3.23 1nfbB1 HIS 454 HB3 0.07 0.11 0.10 -0.04 3.20 3.44 1nfbB1 HIS 454 HD2 0.36 0.08 -0.04 -0.04 6.97 7.33 1nfbB1 HIS 454 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 1nfbB1 LYS 455 H 0.12 0.24 -0.65 -0.55 8.42 7.57 1nfbB1 LYS 455 HA 0.10 0.22 0.81 -0.75 4.32 4.69 1nfbB1 LYS 455 HB2 0.07 -0.01 -0.03 -0.04 1.87 1.86 1nfbB1 LYS 455 HB3 0.06 0.02 0.05 -0.04 1.79 1.88 1nfbB1 LYS 455 HG2 0.09 -0.07 -0.03 -0.04 1.46 1.41 1nfbB1 LYS 455 HG3 0.04 -0.17 0.08 -0.04 1.46 1.37 1nfbB1 LYS 455 HD2 0.04 0.06 -0.03 -0.04 1.69 1.72 1nfbB1 LYS 455 HD3 0.08 0.08 -0.24 -0.04 1.68 1.57 1nfbB1 LYS 455 HE2 0.04 0.10 -0.01 -0.04 2.99 3.08 1nfbB1 LYS 455 HE3 0.07 -0.09 0.02 -0.04 2.99 2.95 1nfbB1 PHE 456 H 0.21 0.31 0.07 -0.55 8.34 8.38 1nfbB1 PHE 456 HA 0.07 0.04 0.36 -0.75 4.62 4.33 1nfbB1 PHE 456 HB2 -0.01 0.09 0.02 -0.04 3.15 3.21 1nfbB1 PHE 456 HB3 0.01 -0.05 0.14 -0.04 3.06 3.12 1nfbB1 PHE 456 HD2 0.01 -0.02 -0.02 -0.04 7.28 7.21 1nfbB1 PHE 456 HE2 0.04 0.02 -0.08 -0.04 7.38 7.32 1nfbB1 PHE 456 HZ 0.04 -0.01 -0.04 -0.04 7.32 7.27 1nfbB1 VAL 457 H 0.11 0.42 0.09 -0.55 8.24 8.31 1nfbB1 VAL 457 HA -0.15 -0.07 0.32 -0.75 4.13 3.49 1nfbB1 VAL 457 HB 0.01 0.17 0.09 -0.04 2.12 2.35 1nfbB1 VAL 457 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 1nfbB1 VAL 457 HG23 -0.01 -0.03 0.01 -0.04 0.95 0.87 1nfbB1 PRO 458 HA 0.01 0.06 0.39 -0.51 4.44 4.40 1nfbB1 PRO 458 HB2 0.08 0.09 -0.04 -0.04 2.28 2.37 1nfbB1 PRO 458 HB3 0.04 0.01 0.04 -0.04 2.02 2.07 1nfbB1 PRO 458 HG2 0.09 0.45 -0.10 -0.04 2.03 2.43 1nfbB1 PRO 458 HG3 0.07 0.02 -0.02 -0.04 2.03 2.06 1nfbB1 PRO 458 HD2 0.11 -0.06 -1.17 -0.04 3.68 2.52 1nfbB1 PRO 458 HD3 0.06 0.16 -0.11 -0.04 3.65 3.72 1nfbB1 TYR 459 H 0.16 0.49 -0.33 -0.55 8.29 8.06 1nfbB1 TYR 459 HA -0.02 0.00 0.47 -0.75 4.56 4.26 1nfbB1 TYR 459 HB2 0.05 0.01 0.11 -0.04 3.06 3.18 1nfbB1 TYR 459 HB3 0.02 0.25 0.26 -0.04 2.98 3.47 1nfbB1 TYR 459 HD2 -0.06 0.04 -0.03 -0.04 7.15 7.06 1nfbB1 TYR 459 HE2 0.04 -0.03 -0.02 -0.04 6.85 6.81 1nfbB1 LEU 460 H -0.15 0.52 -0.07 -0.55 8.37 8.12 1nfbB1 LEU 460 HA -0.44 -0.06 0.48 -0.75 4.35 3.58 1nfbB1 LEU 460 HB2 -0.22 0.15 0.14 -0.04 1.64 1.67 1nfbB1 LEU 460 HB3 -0.23 -0.07 -0.02 -0.04 1.64 1.27 1nfbB1 LEU 460 HG -0.72 0.13 -0.17 -0.04 1.64 0.84 1nfbB1 LEU 460 HD13 -0.34 -0.01 -0.13 -0.04 0.93 0.41 1nfbB1 LEU 460 HD23 -0.55 -0.03 -0.10 -0.04 0.89 0.17 1nfbB1 ILE 461 H -0.11 0.69 -0.00 -0.55 8.25 8.27 1nfbB1 ILE 461 HA -0.08 -0.02 0.33 -0.75 4.18 3.65 1nfbB1 ILE 461 HB -0.04 0.15 0.12 -0.04 1.89 2.07 1nfbB1 ILE 461 HG12 -0.04 -0.07 0.04 -0.04 1.49 1.38 1nfbB1 ILE 461 HG13 -0.06 0.10 0.08 -0.04 1.21 1.29 1nfbB1 ILE 461 HG23 -0.02 -0.00 -0.06 -0.04 0.93 0.81 1nfbB1 ILE 461 HD13 -0.01 0.02 -0.04 -0.04 0.88 0.80 1nfbB1 ALA 462 H -0.12 0.36 -0.55 -0.55 8.40 7.54 1nfbB1 ALA 462 HA -0.05 0.03 0.39 -0.75 4.34 3.96 1nfbB1 ALA 462 HB3 -0.11 0.07 0.13 -0.04 1.41 1.46 1nfbB1 GLY 463 H -0.29 0.49 0.01 -0.55 8.43 8.09 1nfbB1 GLY 463 HA2 -0.06 -0.00 0.40 -0.51 4.01 3.84 1nfbB1 GLY 463 HA3 -0.21 -0.02 0.34 -0.51 4.01 3.62 1nfbB1 ILE 464 H -0.12 0.73 -0.14 -0.55 8.25 8.17 1nfbB1 ILE 464 HA -0.05 -0.03 0.38 -0.75 4.18 3.73 1nfbB1 ILE 464 HB -0.06 0.12 0.06 -0.04 1.89 1.97 1nfbB1 ILE 464 HG12 -0.08 -0.07 -0.06 -0.04 1.49 1.24 1nfbB1 ILE 464 HG13 -0.12 0.11 -0.03 -0.04 1.21 1.12 1nfbB1 ILE 464 HG23 -0.03 0.00 -0.17 -0.04 0.93 0.69 1nfbB1 ILE 464 HD13 -0.08 -0.01 -0.17 -0.04 0.88 0.58 1nfbB1 GLN 465 H -0.03 0.71 -0.13 -0.55 8.47 8.48 1nfbB1 GLN 465 HA 0.01 0.04 0.39 -0.75 4.36 4.04 1nfbB1 GLN 465 HB2 0.02 0.04 0.19 -0.04 2.15 2.35 1nfbB1 GLN 465 HB3 0.04 0.10 0.06 -0.04 2.02 2.18 1nfbB1 GLN 465 HG2 -0.00 0.07 0.07 -0.04 2.40 2.49 1nfbB1 GLN 465 HG3 -0.02 0.31 0.14 -0.04 2.39 2.78 1nfbB1 GLN 465 HE21 0.00 -0.03 0.04 -0.04 6.97 6.95 1nfbB1 GLN 465 HE22 -0.00 0.58 0.12 -0.04 7.69 8.35 1nfbB1 HIS 466 H 0.08 0.76 -0.04 -0.55 8.41 8.67 1nfbB1 HIS 466 HA -0.02 -0.05 0.40 -0.75 4.63 4.20 1nfbB1 HIS 466 HB2 -0.05 0.09 0.12 -0.04 3.26 3.38 1nfbB1 HIS 466 HB3 -0.06 0.06 0.11 -0.04 3.20 3.26 1nfbB1 HIS 466 HD2 -0.04 -0.06 0.07 -0.04 6.97 6.90 1nfbB1 HIS 466 HE1 -0.03 -0.00 -0.01 -0.04 7.75 7.67 1nfbB1 SER 467 H 0.00 0.61 -0.30 -0.55 8.46 8.22 1nfbB1 SER 467 HA -0.11 -0.03 0.42 -0.75 4.49 4.02 1nfbB1 SER 467 HB2 -0.04 0.10 0.11 -0.04 3.95 4.09 1nfbB1 SER 467 HB3 -0.04 0.12 0.10 -0.04 3.93 4.07 1nfbB1 CYS 468 H -0.01 0.58 -0.16 -0.55 8.50 8.36 1nfbB1 CYS 468 HA -0.00 -0.03 0.35 -0.75 4.58 4.14 1nfbB1 CYS 468 HB2 0.03 0.19 0.08 -0.04 2.97 3.23 1nfbB1 CYS 468 HB3 0.04 0.02 -0.24 -0.04 2.97 2.76 1nfbB1 GLN 469 H -0.02 0.40 -0.34 -0.55 8.47 7.97 1nfbB1 GLN 469 HA 0.11 0.14 0.39 -0.75 4.36 4.25 1nfbB1 GLN 469 HB2 0.05 -0.04 0.02 -0.04 2.15 2.14 1nfbB1 GLN 469 HB3 -0.13 0.12 0.21 -0.04 2.02 2.18 1nfbB1 GLN 469 HG2 -0.23 0.02 -0.31 -0.04 2.40 1.83 1nfbB1 GLN 469 HG3 -0.37 -0.01 -0.08 -0.04 2.39 1.89 1nfbB1 GLN 469 HE21 -0.08 -0.24 0.19 -0.04 6.97 6.80 1nfbB1 GLN 469 HE22 -0.35 0.29 0.08 -0.04 7.69 7.67 1nfbB1 ASP 470 H -0.23 0.56 -0.01 -0.55 8.40 8.17 1nfbB1 ASP 470 HA -0.19 -0.02 0.30 -0.75 4.63 3.97 1nfbB1 ASP 470 HB2 -0.16 0.13 0.12 -0.04 2.71 2.76 1nfbB1 ASP 470 HB3 -0.13 -0.04 0.05 -0.04 2.70 2.53 1nfbB1 ILE 471 H -0.06 0.30 -0.55 -0.55 8.25 7.39 1nfbB1 ILE 471 HA -0.05 -0.07 0.73 -0.75 4.18 4.04 1nfbB1 ILE 471 HB -0.04 0.01 0.08 -0.04 1.89 1.90 1nfbB1 ILE 471 HG12 -0.02 0.15 0.05 -0.04 1.49 1.64 1nfbB1 ILE 471 HG13 0.01 -0.09 -0.16 -0.04 1.21 0.93 1nfbB1 ILE 471 HG23 -0.07 0.03 -0.11 -0.04 0.93 0.74 1nfbB1 ILE 471 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.73 1nfbB1 GLY 472 H -0.04 0.72 -0.32 -0.55 8.43 8.24 1nfbB1 GLY 472 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 1nfbB1 GLY 472 HA3 0.07 0.03 0.62 -0.51 4.01 4.22 1nfbB1 ALA 473 H 0.11 0.34 -0.11 -0.55 8.40 8.19 1nfbB1 ALA 473 HA 0.08 0.08 0.60 -0.75 4.34 4.34 1nfbB1 ALA 473 HB3 0.04 -0.01 -0.07 -0.04 1.41 1.32 1nfbB1 LYS 474 H -0.08 0.09 0.13 -0.55 8.42 8.01 1nfbB1 LYS 474 HA -0.20 0.25 0.83 -0.75 4.32 4.45 1nfbB1 LYS 474 HB2 -0.32 -0.02 0.07 -0.04 1.87 1.56 1nfbB1 LYS 474 HB3 -0.30 0.02 0.15 -0.04 1.79 1.62 1nfbB1 LYS 474 HG2 -1.33 0.02 -0.15 -0.04 1.46 -0.03 1nfbB1 LYS 474 HG3 -1.94 0.06 -0.24 -0.04 1.46 -0.70 1nfbB1 LYS 474 HD2 -0.42 0.03 0.01 -0.04 1.69 1.27 1nfbB1 LYS 474 HD3 -0.88 -0.05 -0.06 -0.04 1.68 0.66 1nfbB1 LYS 474 HE2 -0.44 0.05 -0.04 -0.04 2.99 2.52 1nfbB1 LYS 474 HE3 -0.30 -0.02 -0.00 -0.04 2.99 2.63 1nfbB1 SER 475 H -0.03 0.16 -0.02 -0.55 8.46 8.03 1nfbB1 SER 475 HA -0.03 0.44 0.61 -0.75 4.49 4.76 1nfbB1 SER 475 HB2 -0.02 0.12 0.17 -0.04 3.95 4.18 1nfbB1 SER 475 HB3 -0.05 0.17 -0.12 -0.04 3.93 3.89 1nfbB1 LEU 476 H -0.01 0.54 0.19 -0.55 8.37 8.54 1nfbB1 LEU 476 HA 0.01 0.03 0.33 -0.75 4.35 3.97 1nfbB1 LEU 476 HB2 0.00 0.16 0.04 -0.04 1.64 1.81 1nfbB1 LEU 476 HB3 0.01 0.07 0.02 -0.04 1.64 1.70 1nfbB1 LEU 476 HG -0.00 0.01 0.03 -0.04 1.64 1.64 1nfbB1 LEU 476 HD13 -0.00 0.07 -0.04 -0.04 0.93 0.91 1nfbB1 LEU 476 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.75 1nfbB1 THR 477 H 0.00 0.10 -0.41 -0.55 8.28 7.43 1nfbB1 THR 477 HA 0.03 0.17 0.45 -0.75 4.39 4.29 1nfbB1 THR 477 HB -0.00 -0.04 0.01 -0.04 4.32 4.25 1nfbB1 THR 477 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 1nfbB1 GLN 478 H 0.00 0.21 -0.12 -0.55 8.47 8.01 1nfbB1 GLN 478 HA 0.02 0.09 0.51 -0.75 4.36 4.23 1nfbB1 GLN 478 HB2 -0.01 0.03 0.09 -0.04 2.15 2.21 1nfbB1 GLN 478 HB3 -0.01 -0.08 0.14 -0.04 2.02 2.03 1nfbB1 GLN 478 HG2 0.02 0.05 -0.06 -0.04 2.40 2.36 1nfbB1 GLN 478 HG3 0.02 0.02 0.08 -0.04 2.39 2.47 1nfbB1 GLN 478 HE21 -0.04 0.05 0.03 -0.04 6.97 6.96 1nfbB1 GLN 478 HE22 -0.02 0.00 0.02 -0.04 7.69 7.66 1nfbB1 VAL 479 H 0.03 0.30 -0.51 -0.55 8.24 7.51 1nfbB1 VAL 479 HA 0.03 0.09 0.50 -0.75 4.13 3.99 1nfbB1 VAL 479 HB 0.03 0.21 0.06 -0.04 2.12 2.39 1nfbB1 VAL 479 HG13 0.03 0.01 -0.14 -0.04 0.97 0.82 1nfbB1 VAL 479 HG23 0.02 0.02 -0.09 -0.04 0.95 0.86 1nfbB1 ARG 480 H 0.07 0.36 -0.13 -0.55 8.46 8.21 1nfbB1 ARG 480 HA 0.12 0.17 0.47 -0.75 4.34 4.35 1nfbB1 ARG 480 HB2 0.12 0.05 0.11 -0.04 1.90 2.14 1nfbB1 ARG 480 HB3 0.30 -0.04 -0.01 -0.04 1.80 2.01 1nfbB1 ARG 480 HG2 0.10 0.09 -0.01 -0.04 1.67 1.81 1nfbB1 ARG 480 HG3 0.07 0.22 0.10 -0.04 1.67 2.02 1nfbB1 ARG 480 HD2 0.09 -0.08 -0.07 -0.04 3.22 3.11 1nfbB1 ARG 480 HD3 0.13 -0.07 -0.16 -0.04 3.22 3.08 1nfbB1 ALA 481 H 0.09 0.48 -0.15 -0.55 8.40 8.28 1nfbB1 ALA 481 HA 0.15 0.05 0.41 -0.75 4.34 4.20 1nfbB1 ALA 481 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 1nfbB1 MET 482 H 0.08 0.35 -0.52 -0.55 8.47 7.83 1nfbB1 MET 482 HA 0.07 0.03 0.49 -0.75 4.52 4.35 1nfbB1 MET 482 HB2 0.04 0.21 0.16 -0.04 2.15 2.52 1nfbB1 MET 482 HB3 0.03 -0.10 -0.02 -0.04 2.03 1.90 1nfbB1 MET 482 HG2 0.04 -0.08 0.02 -0.04 2.63 2.57 1nfbB1 MET 482 HG3 0.04 0.02 0.07 -0.04 2.56 2.65 1nfbB1 MET 482 HE3 0.02 0.04 -0.08 -0.04 2.10 2.05 1nfbB1 MET 483 H 0.10 0.42 -0.27 -0.55 8.47 8.18 1nfbB1 MET 483 HA 0.13 0.08 0.73 -0.75 4.52 4.71 1nfbB1 MET 483 HB2 0.32 -0.11 0.09 -0.04 2.15 2.40 1nfbB1 MET 483 HB3 0.13 0.10 0.11 -0.04 2.03 2.32 1nfbB1 MET 483 HG2 -0.01 0.57 0.18 -0.04 2.63 3.33 1nfbB1 MET 483 HG3 -0.14 0.11 0.15 -0.04 2.56 2.64 1nfbB1 MET 483 HE3 -1.08 0.05 -0.15 -0.04 2.10 0.88 1nfbB1 TYR 484 H 0.21 0.53 -0.01 -0.55 8.29 8.46 1nfbB1 TYR 484 HA 0.11 0.00 0.47 -0.75 4.56 4.39 1nfbB1 TYR 484 HB2 0.04 0.09 0.12 -0.04 3.06 3.27 1nfbB1 TYR 484 HB3 0.03 -0.04 0.06 -0.04 2.98 2.99 1nfbB1 TYR 484 HD2 0.02 0.17 0.02 -0.04 7.15 7.33 1nfbB1 TYR 484 HE2 -0.08 -0.03 -0.03 -0.04 6.85 6.66 1nfbB1 SER 485 H 0.15 0.15 -0.60 -0.55 8.46 7.60 1nfbB1 SER 485 HA 0.10 0.13 0.64 -0.75 4.49 4.61 1nfbB1 SER 485 HB2 0.06 -0.04 0.08 -0.04 3.95 4.01 1nfbB1 SER 485 HB3 0.08 0.11 0.09 -0.04 3.93 4.17 1nfbB1 GLY 486 H 0.10 0.17 -0.22 -0.55 8.43 7.95 1nfbB1 GLY 486 HA2 0.11 -0.03 0.36 -0.51 4.01 3.93 1nfbB1 GLY 486 HA3 0.07 0.11 0.73 -0.51 4.01 4.42 1nfbB1 GLU 487 H 0.06 0.13 -0.01 -0.55 8.60 8.23 1nfbB1 GLU 487 HA 0.03 0.06 0.40 -0.75 4.29 4.02 1nfbB1 GLU 487 HB2 0.04 -0.04 0.09 -0.04 2.09 2.13 1nfbB1 GLU 487 HB3 0.03 -0.02 0.09 -0.04 1.99 2.06 1nfbB1 GLU 487 HG2 0.02 0.03 -0.00 -0.04 2.34 2.34 1nfbB1 GLU 487 HG3 0.02 -0.01 0.05 -0.04 2.34 2.35 1nfbB1 LEU 488 H 0.04 0.44 -0.11 -0.55 8.37 8.19 1nfbB1 LEU 488 HA -0.07 0.11 0.47 -0.75 4.35 4.11 1nfbB1 LEU 488 HB2 -0.01 -0.07 -0.26 -0.04 1.64 1.26 1nfbB1 LEU 488 HB3 0.01 -0.11 -0.10 -0.04 1.64 1.40 1nfbB1 LEU 488 HG -0.49 0.01 -0.23 -0.04 1.64 0.89 1nfbB1 LEU 488 HD13 -0.10 0.01 -0.04 -0.04 0.93 0.76 1nfbB1 LEU 488 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 1nfbB1 LYS 489 H -0.14 0.25 0.12 -0.55 8.42 8.09 1nfbB1 LYS 489 HA 0.07 0.27 0.93 -0.75 4.32 4.84 1nfbB1 LYS 489 HB2 -0.03 -0.07 -0.05 -0.04 1.87 1.68 1nfbB1 LYS 489 HB3 0.03 -0.09 -0.18 -0.04 1.79 1.51 1nfbB1 LYS 489 HG2 -0.01 0.15 -0.30 -0.04 1.46 1.26 1nfbB1 LYS 489 HG3 0.00 -0.07 -0.16 -0.04 1.46 1.19 1nfbB1 LYS 489 HD2 0.05 0.00 -0.30 -0.04 1.69 1.40 1nfbB1 LYS 489 HD3 0.06 0.08 -0.49 -0.04 1.68 1.29 1nfbB1 LYS 489 HE2 0.04 0.61 0.05 -0.04 2.99 3.64 1nfbB1 LYS 489 HE3 0.01 -0.09 -0.05 -0.04 2.99 2.83 1nfbB1 PHE 490 H 0.40 0.58 0.29 -0.55 8.34 9.05 1nfbB1 PHE 490 HA 0.11 0.20 1.04 -0.75 4.62 5.22 1nfbB1 PHE 490 HB2 0.03 -0.05 -0.09 -0.04 3.15 3.00 1nfbB1 PHE 490 HB3 0.20 0.02 0.04 -0.04 3.06 3.28 1nfbB1 PHE 490 HD2 0.31 0.15 -0.08 -0.04 7.28 7.62 1nfbB1 PHE 490 HE2 0.14 -0.01 -0.10 -0.04 7.38 7.37 1nfbB1 PHE 490 HZ 0.02 0.09 -0.13 -0.04 7.32 7.25 1nfbB1 GLU 491 H 0.27 0.49 0.26 -0.55 8.60 9.07 1nfbB1 GLU 491 HA 0.08 0.10 0.86 -0.75 4.29 4.58 1nfbB1 GLU 491 HB2 0.06 -0.00 -0.07 -0.04 2.09 2.03 1nfbB1 GLU 491 HB3 0.08 -0.04 0.04 -0.04 1.99 2.03 1nfbB1 GLU 491 HG2 0.05 0.14 -0.14 -0.04 2.34 2.34 1nfbB1 GLU 491 HG3 0.04 -0.05 0.11 -0.04 2.34 2.40 1nfbB1 LYS 492 H 0.03 0.10 0.13 -0.55 8.42 8.13 1nfbB1 LYS 492 HA 0.09 0.18 0.69 -0.75 4.32 4.52 1nfbB1 LYS 492 HB2 -0.08 0.02 0.09 -0.04 1.87 1.85 1nfbB1 LYS 492 HB3 -0.02 -0.06 0.12 -0.04 1.79 1.78 1nfbB1 LYS 492 HG2 0.00 0.04 -0.45 -0.04 1.46 1.02 1nfbB1 LYS 492 HG3 -0.03 0.05 0.02 -0.04 1.46 1.46 1nfbB1 LYS 492 HD2 -0.03 -0.03 -0.11 -0.04 1.69 1.48 1nfbB1 LYS 492 HD3 -0.06 0.03 -0.03 -0.04 1.68 1.57 1nfbB1 LYS 492 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.88 1nfbB1 LYS 492 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.87 1nfbB1 ARG 493 H 0.07 0.81 0.33 -0.55 8.46 9.12 1nfbB1 ARG 493 HA 0.03 0.08 0.97 -0.75 4.34 4.66 1nfbB1 ARG 493 HB2 0.05 -0.00 -0.01 -0.04 1.90 1.89 1nfbB1 ARG 493 HB3 0.03 0.24 0.07 -0.04 1.80 2.10 1nfbB1 ARG 493 HG2 0.07 -0.04 -0.50 -0.04 1.67 1.16 1nfbB1 ARG 493 HG3 0.05 -0.03 -0.37 -0.04 1.67 1.29 1nfbB1 ARG 493 HD2 0.03 -0.05 -0.06 -0.04 3.22 3.10 1nfbB1 ARG 493 HD3 0.03 -0.09 -0.16 -0.04 3.22 2.96 1nfbB1 THR 494 H 0.02 0.10 0.08 -0.55 8.28 7.93 1nfbB1 THR 494 HA 0.01 0.10 0.35 -0.75 4.39 4.09 1nfbB1 THR 494 HB 0.00 -0.07 0.07 -0.04 4.32 4.28 1nfbB1 THR 494 HG23 0.01 0.04 0.01 -0.04 1.22 1.23 1nfbB1 SER 495 H 0.01 0.14 0.13 -0.55 8.46 8.20 1nfbB1 SER 495 HA 0.02 0.14 0.38 -0.75 4.49 4.27 1nfbB1 SER 495 HB2 0.01 -0.03 0.07 -0.04 3.95 3.96 1nfbB1 SER 495 HB3 0.01 0.05 0.08 -0.04 3.93 4.03 1nfbB1 SER 496 H 0.01 0.08 -0.11 -0.55 8.46 7.89 1nfbB1 SER 496 HA 0.01 0.08 0.37 -0.75 4.49 4.19 1nfbB1 SER 496 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 1nfbB1 SER 496 HB3 0.01 0.05 0.16 -0.04 3.93 4.10 1nfbB1 ALA 497 H 0.01 0.60 -1.68 -0.55 8.40 6.78 1nfbB1 ALA 497 HA 0.01 0.11 0.68 -0.75 4.34 4.39 1nfbB1 ALA 497 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1nfbB1 GLN 498 H 0.02 0.03 -0.25 -0.55 8.47 7.72 1nfbB1 GLN 498 HA 0.02 0.22 0.56 -0.75 4.36 4.40 1nfbB1 GLN 498 HB2 0.02 0.27 -0.03 -0.04 2.15 2.37 1nfbB1 GLN 498 HB3 0.02 -0.08 0.07 -0.04 2.02 1.98 1nfbB1 GLN 498 HG2 0.03 -0.13 0.02 -0.04 2.40 2.28 1nfbB1 GLN 498 HG3 0.03 0.05 0.09 -0.04 2.39 2.51 1nfbB1 GLN 498 HE21 0.04 -0.08 -0.24 -0.04 6.97 6.65 1nfbB1 GLN 498 HE22 0.04 -0.16 -0.10 -0.04 7.69 7.43