============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 25 1.000 -12.714 22.856 48.270 -99.200 -91.000 HIS 52 0.900 -4.431 22.569 52.158 -99.200 -91.000 PHE 113 1.000 -20.219 38.884 60.730 -99.200 -91.000 HIS 117 0.900 -8.638 28.653 64.548 -99.200 -91.000 PHE 123 1.000 8.816 38.648 76.235 -99.200 -91.000 TYR 146 0.840 -8.823 32.973 92.363 -99.200 -91.000 PHE 155 1.000 -5.951 21.927 87.544 -99.200 -91.000 HIS 177 0.900 -15.272 42.814 85.948 -99.200 -91.000 TYR 180 0.840 -19.371 45.077 77.930 -99.200 -91.000 PHE 183 1.000 -20.443 29.716 82.029 -99.200 -91.000 TYR 197 0.840 -30.989 32.725 78.193 -99.200 -91.000 HIS 198 0.900 -34.687 30.373 81.663 -99.200 -91.000 TYR 219 0.840 -23.704 28.099 77.408 -99.200 -91.000 TYR 242 0.840 -15.149 44.078 68.968 -99.200 -91.000 PHE 243 1.000 -17.493 42.216 74.621 -99.200 -91.000 PHE 254 1.000 -16.821 33.623 85.478 -99.200 -91.000 PHE 259 1.000 -9.973 17.840 80.337 -99.200 -91.000 PHE 261 1.000 -7.865 23.894 72.014 -99.200 -91.000 TYR 281 0.840 -4.800 12.811 76.814 -99.200 -91.000 TYR 311 0.840 -13.379 14.981 84.205 -99.200 -91.000 PHE 326 1.000 -1.714 21.012 88.084 -99.200 -91.000 HIS 328 0.900 -0.984 27.012 79.444 -99.200 -91.000 TYR 345 0.840 -17.262 19.806 98.228 -99.200 -91.000 HIS 367 0.900 -2.528 35.791 102.903 -99.200 -91.000 TYR 368 0.840 5.509 35.218 103.077 -99.200 -91.000 TYR 381 0.840 -3.884 17.634 110.118 -99.200 -91.000 PHE 413 1.000 -10.903 28.611 112.224 -99.200 -91.000 PHE 418 1.000 -18.658 28.225 97.520 -99.200 -91.000 PHE 424 1.000 -25.842 20.008 97.051 -99.200 -91.000 HIS 427 0.900 -24.909 24.998 107.455 -99.200 -91.000 PHE 441 1.000 -7.126 29.808 109.547 -99.200 -91.000 TYR 449 0.840 -11.361 32.976 120.544 -99.200 -91.000 HIS 451 0.900 -10.011 26.823 124.259 -99.200 -91.000 PHE 457 1.000 -14.798 27.837 114.429 -99.200 -91.000 TYR 458 0.840 -17.443 19.519 109.056 -99.200 -91.000 HIS 477 0.900 -24.022 19.175 136.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mabB1 SER 1 HA 0.03 -0.03 0.18 -0.75 4.49 3.91 1mabB1 ALA 2 H 0.01 0.15 0.07 -0.55 8.40 8.09 1mabB1 ALA 2 HA 0.01 -0.02 0.41 -0.75 4.34 3.99 1mabB1 ALA 2 HB3 -0.00 0.04 -0.13 -0.04 1.41 1.28 1mabB1 ALA 3 H 0.01 0.20 0.12 -0.55 8.40 8.19 1mabB1 ALA 3 HA 0.01 0.13 0.61 -0.75 4.34 4.34 1mabB1 ALA 3 HB3 0.01 0.01 -0.04 -0.04 1.41 1.35 1mabB1 PRO 4 HA 0.02 0.11 0.69 -0.51 4.44 4.74 1mabB1 PRO 4 HB2 0.04 -0.05 0.24 -0.04 2.28 2.46 1mabB1 PRO 4 HB3 0.04 0.02 0.10 -0.04 2.02 2.13 1mabB1 PRO 4 HG2 0.03 0.09 0.03 -0.04 2.03 2.14 1mabB1 PRO 4 HG3 0.04 -0.02 0.11 -0.04 2.03 2.12 1mabB1 PRO 4 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 1mabB1 PRO 4 HD3 0.02 0.28 0.07 -0.04 3.65 3.97 1mabB1 LYS 5 H 0.03 0.10 0.15 -0.55 8.42 8.14 1mabB1 LYS 5 HA 0.01 0.15 0.62 -0.75 4.32 4.35 1mabB1 LYS 5 HB2 0.02 0.09 0.02 -0.04 1.87 1.96 1mabB1 LYS 5 HB3 0.02 -0.08 0.11 -0.04 1.79 1.79 1mabB1 LYS 5 HG2 0.01 0.03 -0.03 -0.04 1.46 1.44 1mabB1 LYS 5 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 1mabB1 LYS 5 HD2 0.02 0.03 -0.07 -0.04 1.69 1.63 1mabB1 LYS 5 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 1mabB1 LYS 5 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1mabB1 LYS 5 HE3 0.01 0.04 -0.09 -0.04 2.99 2.91 1mabB1 ALA 6 H 0.01 0.12 0.09 -0.55 8.40 8.08 1mabB1 ALA 6 HA 0.01 0.15 0.50 -0.75 4.34 4.25 1mabB1 ALA 6 HB3 0.01 -0.00 0.17 -0.04 1.41 1.54 1mabB1 GLY 7 H 0.02 0.75 -0.60 -0.55 8.43 8.06 1mabB1 GLY 7 HA2 0.02 0.01 0.59 -0.51 4.01 4.12 1mabB1 GLY 7 HA3 0.03 0.08 0.24 -0.51 4.01 3.85 1mabB1 THR 8 H 0.02 0.07 0.13 -0.55 8.28 7.95 1mabB1 THR 8 HA 0.03 0.04 0.37 -0.75 4.39 4.07 1mabB1 THR 8 HB -0.01 -0.06 0.08 -0.04 4.32 4.29 1mabB1 THR 8 HG23 -0.00 0.02 0.07 -0.04 1.22 1.27 1mabB1 ALA 9 H 0.06 0.18 0.15 -0.55 8.40 8.25 1mabB1 ALA 9 HA 0.30 0.20 0.72 -0.75 4.34 4.80 1mabB1 ALA 9 HB3 0.11 0.02 0.20 -0.04 1.41 1.70 1mabB1 THR 10 H -0.00 0.02 -0.44 -0.55 8.28 7.32 1mabB1 THR 10 HA -0.17 0.35 0.98 -0.75 4.39 4.80 1mabB1 THR 10 HB -0.13 -0.04 0.03 -0.04 4.32 4.14 1mabB1 THR 10 HG23 -0.11 0.01 -0.01 -0.04 1.22 1.07 1mabB1 GLY 11 H -0.68 0.65 0.30 -0.55 8.43 8.15 1mabB1 GLY 11 HA2 -0.68 0.26 0.74 -0.51 4.01 3.82 1mabB1 GLY 11 HA3 -1.53 -0.05 0.05 -0.51 4.01 1.97 1mabB1 GLN 12 H -0.18 0.40 0.14 -0.55 8.47 8.28 1mabB1 GLN 12 HA -0.11 0.27 0.69 -0.75 4.36 4.46 1mabB1 GLN 12 HB2 -0.06 0.08 -0.05 -0.04 2.15 2.08 1mabB1 GLN 12 HB3 -0.08 -0.02 -0.01 -0.04 2.02 1.86 1mabB1 GLN 12 HG2 -0.07 -0.02 0.09 -0.04 2.40 2.36 1mabB1 GLN 12 HG3 -0.07 -0.02 0.24 -0.04 2.39 2.50 1mabB1 GLN 12 HE21 -0.02 0.01 -0.11 -0.04 6.97 6.81 1mabB1 GLN 12 HE22 -0.03 -0.03 -0.34 -0.04 7.69 7.25 1mabB1 ILE 13 H -0.05 0.68 0.11 -0.55 8.25 8.44 1mabB1 ILE 13 HA -0.01 0.04 0.42 -0.75 4.18 3.88 1mabB1 ILE 13 HB -0.02 -0.14 0.21 -0.04 1.89 1.90 1mabB1 ILE 13 HG12 -0.00 0.03 -0.08 -0.04 1.49 1.40 1mabB1 ILE 13 HG13 -0.02 0.15 0.00 -0.04 1.21 1.29 1mabB1 ILE 13 HG23 -0.01 -0.01 -0.38 -0.04 0.93 0.49 1mabB1 ILE 13 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 1mabB1 VAL 14 H -0.00 0.29 0.20 -0.55 8.24 8.18 1mabB1 VAL 14 HA -0.01 0.18 0.81 -0.75 4.13 4.35 1mabB1 VAL 14 HB -0.00 -0.02 -0.04 -0.04 2.12 2.02 1mabB1 VAL 14 HG13 -0.01 0.05 -0.04 -0.04 0.97 0.93 1mabB1 VAL 14 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.69 1mabB1 ALA 15 H -0.00 0.29 0.05 -0.55 8.40 8.19 1mabB1 ALA 15 HA -0.00 0.06 0.52 -0.75 4.34 4.17 1mabB1 ALA 15 HB3 -0.00 0.04 -0.09 -0.04 1.41 1.32 1mabB1 VAL 16 H -0.00 0.21 0.13 -0.55 8.24 8.03 1mabB1 VAL 16 HA -0.00 0.27 1.08 -0.75 4.13 4.72 1mabB1 VAL 16 HB -0.00 -0.02 0.02 -0.04 2.12 2.07 1mabB1 VAL 16 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.83 1mabB1 VAL 16 HG23 -0.00 -0.02 -0.26 -0.04 0.95 0.63 1mabB1 ILE 17 H -0.00 0.79 0.10 -0.55 8.25 8.59 1mabB1 ILE 17 HA -0.00 0.04 0.64 -0.75 4.18 4.11 1mabB1 ILE 17 HB -0.00 0.07 0.10 -0.04 1.89 2.02 1mabB1 ILE 17 HG12 -0.00 -0.04 0.01 -0.04 1.49 1.42 1mabB1 ILE 17 HG13 -0.00 0.25 -0.39 -0.04 1.21 1.02 1mabB1 ILE 17 HG23 -0.00 -0.02 -0.03 -0.04 0.93 0.84 1mabB1 ILE 17 HD13 -0.00 0.00 -0.14 -0.04 0.88 0.70 1mabB1 GLY 18 H -0.00 0.10 0.06 -0.55 8.43 8.04 1mabB1 GLY 18 HA2 -0.00 -0.00 0.36 -0.51 4.01 3.85 1mabB1 GLY 18 HA3 -0.00 0.05 0.39 -0.51 4.01 3.93 1mabB1 ALA 19 H -0.01 0.16 0.22 -0.55 8.40 8.23 1mabB1 ALA 19 HA -0.00 0.06 0.44 -0.75 4.34 4.09 1mabB1 ALA 19 HB3 -0.01 0.01 0.20 -0.04 1.41 1.56 1mabB1 VAL 20 H -0.00 0.43 -0.71 -0.55 8.24 7.41 1mabB1 VAL 20 HA -0.00 0.18 1.04 -0.75 4.13 4.59 1mabB1 VAL 20 HB -0.00 0.06 0.11 -0.04 2.12 2.24 1mabB1 VAL 20 HG13 -0.00 0.03 -0.12 -0.04 0.97 0.83 1mabB1 VAL 20 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 1mabB1 VAL 21 H 0.00 0.47 0.14 -0.55 8.24 8.30 1mabB1 VAL 21 HA 0.00 0.30 1.06 -0.75 4.13 4.74 1mabB1 VAL 21 HB 0.01 -0.07 0.08 -0.04 2.12 2.10 1mabB1 VAL 21 HG13 0.01 -0.00 -0.20 -0.04 0.97 0.73 1mabB1 VAL 21 HG23 0.00 -0.01 -0.18 -0.04 0.95 0.72 1mabB1 ASP 22 H 0.00 0.56 0.24 -0.55 8.40 8.65 1mabB1 ASP 22 HA 0.01 0.00 0.60 -0.75 4.63 4.49 1mabB1 ASP 22 HB2 0.00 -0.10 0.11 -0.04 2.71 2.69 1mabB1 ASP 22 HB3 0.00 0.12 0.01 -0.04 2.70 2.79 1mabB1 VAL 23 H 0.03 0.28 0.02 -0.55 8.24 8.02 1mabB1 VAL 23 HA 0.03 0.07 0.67 -0.75 4.13 4.15 1mabB1 VAL 23 HB 0.29 -0.03 -0.20 -0.04 2.12 2.14 1mabB1 VAL 23 HG13 0.01 -0.04 -0.29 -0.04 0.97 0.60 1mabB1 VAL 23 HG23 0.08 0.03 -0.27 -0.04 0.95 0.74 1mabB1 GLN 24 H 0.01 0.14 -0.12 -0.55 8.47 7.96 1mabB1 GLN 24 HA 0.13 0.16 1.11 -0.75 4.36 5.02 1mabB1 GLN 24 HB2 0.03 -0.02 -0.25 -0.04 2.15 1.86 1mabB1 GLN 24 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 1mabB1 GLN 24 HG2 0.04 0.45 0.00 -0.04 2.40 2.84 1mabB1 GLN 24 HG3 0.01 -0.05 -0.04 -0.04 2.39 2.27 1mabB1 GLN 24 HE21 -0.01 -0.09 -0.01 -0.04 6.97 6.82 1mabB1 GLN 24 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 1mabB1 PHE 25 H 0.37 0.18 0.10 -0.55 8.34 8.44 1mabB1 PHE 25 HA -0.01 0.17 0.81 -0.75 4.62 4.83 1mabB1 PHE 25 HB2 -0.02 -0.03 -0.10 -0.04 3.15 2.96 1mabB1 PHE 25 HB3 -0.01 -0.07 -0.30 -0.04 3.06 2.64 1mabB1 PHE 25 HD2 -0.02 -0.06 -0.33 -0.04 7.28 6.83 1mabB1 PHE 25 HE2 -0.02 0.13 -0.28 -0.04 7.38 7.18 1mabB1 PHE 25 HZ -0.01 -0.00 -0.27 -0.04 7.32 6.99 1mabB1 ASP 26 H 0.04 0.21 0.25 -0.55 8.40 8.34 1mabB1 ASP 26 HA 0.06 0.23 0.62 -0.75 4.63 4.79 1mabB1 ASP 26 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 1mabB1 ASP 26 HB3 0.02 -0.01 0.09 -0.04 2.70 2.76 1mabB1 GLU 27 H 0.09 0.18 0.00 -0.55 8.60 8.33 1mabB1 GLU 27 HA 0.05 0.19 0.78 -0.75 4.29 4.55 1mabB1 GLU 27 HB2 0.04 -0.09 0.13 -0.04 2.09 2.13 1mabB1 GLU 27 HB3 0.03 -0.01 0.18 -0.04 1.99 2.15 1mabB1 GLU 27 HG2 0.02 -0.01 -0.59 -0.04 2.34 1.72 1mabB1 GLU 27 HG3 0.02 -0.06 -0.01 -0.04 2.34 2.25 1mabB1 GLY 28 H 0.12 0.04 -0.20 -0.55 8.43 7.84 1mabB1 GLY 28 HA2 0.05 0.03 0.18 -0.51 4.01 3.75 1mabB1 GLY 28 HA3 0.10 0.18 0.38 -0.51 4.01 4.16 1mabB1 LEU 29 H 0.03 0.09 -0.02 -0.55 8.37 7.91 1mabB1 LEU 29 HA -0.25 0.06 0.16 -0.75 4.35 3.57 1mabB1 LEU 29 HB2 0.03 -0.04 0.08 -0.04 1.64 1.67 1mabB1 LEU 29 HB3 0.08 0.03 -0.09 -0.04 1.64 1.62 1mabB1 LEU 29 HG 0.02 -0.04 -0.09 -0.04 1.64 1.49 1mabB1 LEU 29 HD13 -0.22 0.00 -0.25 -0.04 0.93 0.42 1mabB1 LEU 29 HD23 0.06 -0.04 -0.06 -0.04 0.89 0.81 1mabB1 PRO 30 HA -0.10 0.12 0.44 -0.51 4.44 4.38 1mabB1 PRO 30 HB2 -0.22 0.03 -0.04 -0.04 2.28 2.01 1mabB1 PRO 30 HB3 -0.31 0.03 0.06 -0.04 2.02 1.76 1mabB1 PRO 30 HG2 -0.62 -0.04 0.09 -0.04 2.03 1.41 1mabB1 PRO 30 HG3 -1.66 -0.02 -0.04 -0.04 2.03 0.27 1mabB1 PRO 30 HD2 -0.89 -0.08 0.05 -0.04 3.68 2.72 1mabB1 PRO 30 HD3 -1.11 0.35 0.09 -0.04 3.65 2.94 1mabB1 PRO 31 HA 0.08 -0.02 0.23 -0.51 4.44 4.22 1mabB1 PRO 31 HB2 -0.00 0.01 -0.04 -0.04 2.28 2.21 1mabB1 PRO 31 HB3 -0.04 0.03 0.06 -0.04 2.02 2.03 1mabB1 PRO 31 HG2 -0.02 0.06 0.05 -0.04 2.03 2.07 1mabB1 PRO 31 HG3 -0.04 0.04 0.08 -0.04 2.03 2.07 1mabB1 PRO 31 HD2 -0.02 0.06 0.14 -0.04 3.68 3.81 1mabB1 PRO 31 HD3 -0.01 0.39 0.35 -0.04 3.65 4.33 1mabB1 ILE 32 H -0.05 0.07 0.03 -0.55 8.25 7.76 1mabB1 ILE 32 HA 0.08 -0.02 0.15 -0.75 4.18 3.64 1mabB1 ILE 32 HB -0.03 -0.01 -0.02 -0.04 1.89 1.79 1mabB1 ILE 32 HG12 -0.02 -0.09 -0.04 -0.04 1.49 1.30 1mabB1 ILE 32 HG13 -0.05 0.01 -0.03 -0.04 1.21 1.11 1mabB1 ILE 32 HG23 -0.02 0.03 -0.11 -0.04 0.93 0.79 1mabB1 ILE 32 HD13 0.08 -0.02 -0.28 -0.04 0.88 0.62 1mabB1 LEU 33 H 0.01 0.47 -0.04 -0.55 8.37 8.27 1mabB1 LEU 33 HA 0.03 0.07 0.33 -0.75 4.35 4.03 1mabB1 LEU 33 HB2 -0.04 0.36 -0.06 -0.04 1.64 1.86 1mabB1 LEU 33 HB3 -0.02 -0.07 0.05 -0.04 1.64 1.56 1mabB1 LEU 33 HG -0.10 -0.10 -0.38 -0.04 1.64 1.02 1mabB1 LEU 33 HD13 -0.35 -0.00 -0.10 -0.04 0.93 0.44 1mabB1 LEU 33 HD23 -0.23 0.02 0.03 -0.04 0.89 0.67 1mabB1 ASN 34 H 0.02 0.44 -0.63 -0.55 8.53 7.82 1mabB1 ASN 34 HA 0.03 -0.01 0.15 -0.75 4.76 4.18 1mabB1 ASN 34 HB2 -0.00 0.24 -0.12 -0.04 2.88 2.96 1mabB1 ASN 34 HB3 -0.00 -0.02 -0.30 -0.04 2.79 2.43 1mabB1 ASN 34 HD21 -0.01 0.06 -0.14 -0.04 7.03 6.90 1mabB1 ASN 34 HD22 -0.03 -0.03 -0.11 -0.04 7.74 7.53 1mabB1 ALA 35 H 0.02 0.43 0.04 -0.55 8.40 8.34 1mabB1 ALA 35 HA 0.02 -0.01 0.40 -0.75 4.34 4.00 1mabB1 ALA 35 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 1mabB1 LEU 36 H 0.02 0.20 0.09 -0.55 8.37 8.13 1mabB1 LEU 36 HA 0.04 0.22 1.15 -0.75 4.35 5.00 1mabB1 LEU 36 HB2 0.05 0.23 0.21 -0.04 1.64 2.09 1mabB1 LEU 36 HB3 0.09 -0.10 0.03 -0.04 1.64 1.61 1mabB1 LEU 36 HG 0.03 0.08 -0.19 -0.04 1.64 1.51 1mabB1 LEU 36 HD13 0.11 -0.03 -0.12 -0.04 0.93 0.86 1mabB1 LEU 36 HD23 0.13 -0.03 -0.13 -0.04 0.89 0.81 1mabB1 GLU 37 H 0.05 0.83 0.38 -0.55 8.60 9.32 1mabB1 GLU 37 HA 0.01 0.21 1.08 -0.75 4.29 4.84 1mabB1 GLU 37 HB2 0.01 -0.11 0.14 -0.04 2.09 2.10 1mabB1 GLU 37 HB3 0.00 0.05 -0.10 -0.04 1.99 1.90 1mabB1 GLU 37 HG2 0.01 0.01 -0.22 -0.04 2.34 2.09 1mabB1 GLU 37 HG3 -0.01 0.03 -0.12 -0.04 2.34 2.20 1mabB1 VAL 38 H 0.01 0.61 0.29 -0.55 8.24 8.59 1mabB1 VAL 38 HA -0.00 0.02 0.64 -0.75 4.13 4.03 1mabB1 VAL 38 HB 0.00 -0.10 0.27 -0.04 2.12 2.26 1mabB1 VAL 38 HG13 -0.01 0.08 -0.07 -0.04 0.97 0.93 1mabB1 VAL 38 HG23 0.01 0.02 0.04 -0.04 0.95 0.98 1mabB1 GLN 39 H -0.02 0.79 0.42 -0.55 8.47 9.11 1mabB1 GLN 39 HA -0.01 0.11 0.57 -0.75 4.36 4.28 1mabB1 GLN 39 HB2 -0.02 -0.05 0.19 -0.04 2.15 2.22 1mabB1 GLN 39 HB3 -0.02 -0.09 0.22 -0.04 2.02 2.09 1mabB1 GLN 39 HG2 -0.03 0.15 -0.20 -0.04 2.40 2.29 1mabB1 GLN 39 HG3 -0.03 -0.08 -0.06 -0.04 2.39 2.18 1mabB1 GLN 39 HE21 -0.01 0.03 -0.04 -0.04 6.97 6.91 1mabB1 GLN 39 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.58 1mabB1 GLY 40 H -0.01 0.12 0.15 -0.55 8.43 8.14 1mabB1 GLY 40 HA2 -0.01 0.01 0.35 -0.51 4.01 3.85 1mabB1 GLY 40 HA3 -0.01 -0.01 0.35 -0.51 4.01 3.82 1mabB1 ARG 41 H -0.01 0.03 -1.15 -0.55 8.46 6.78 1mabB1 ARG 41 HA -0.00 0.08 0.26 -0.75 4.34 3.92 1mabB1 ARG 41 HB2 -0.00 0.30 -0.02 -0.04 1.90 2.14 1mabB1 ARG 41 HB3 -0.00 0.04 -0.09 -0.04 1.80 1.71 1mabB1 ARG 41 HG2 -0.00 -0.04 -0.27 -0.04 1.67 1.32 1mabB1 ARG 41 HG3 -0.00 -0.31 -0.11 -0.04 1.67 1.20 1mabB1 ARG 41 HD2 -0.00 0.03 -0.09 -0.04 3.22 3.12 1mabB1 ARG 41 HD3 -0.00 0.07 -0.09 -0.04 3.22 3.16 1mabB1 GLU 42 H -0.00 0.14 -0.02 -0.55 8.60 8.17 1mabB1 GLU 42 HA -0.00 0.18 0.71 -0.75 4.29 4.43 1mabB1 GLU 42 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.07 1mabB1 GLU 42 HB3 -0.00 -0.01 0.19 -0.04 1.99 2.12 1mabB1 GLU 42 HG2 -0.00 0.08 -0.23 -0.04 2.34 2.14 1mabB1 GLU 42 HG3 -0.00 -0.03 -0.03 -0.04 2.34 2.24 1mabB1 SER 43 H -0.00 0.29 -0.21 -0.55 8.46 7.99 1mabB1 SER 43 HA -0.00 0.09 0.27 -0.75 4.49 4.09 1mabB1 SER 43 HB2 -0.00 0.32 0.20 -0.04 3.95 4.43 1mabB1 SER 43 HB3 -0.00 -0.05 -0.26 -0.04 3.93 3.57 1mabB1 ARG 44 H -0.00 0.20 0.06 -0.55 8.46 8.18 1mabB1 ARG 44 HA -0.00 0.20 0.85 -0.75 4.34 4.63 1mabB1 ARG 44 HB2 -0.00 0.01 -0.03 -0.04 1.90 1.83 1mabB1 ARG 44 HB3 -0.00 -0.02 0.15 -0.04 1.80 1.89 1mabB1 ARG 44 HG2 -0.01 0.00 -0.08 -0.04 1.67 1.54 1mabB1 ARG 44 HG3 -0.01 -0.03 -0.20 -0.04 1.67 1.39 1mabB1 ARG 44 HD2 -0.01 0.05 -0.04 -0.04 3.22 3.17 1mabB1 ARG 44 HD3 -0.01 0.01 -0.09 -0.04 3.22 3.09 1mabB1 LEU 45 H -0.00 0.28 0.04 -0.55 8.37 8.15 1mabB1 LEU 45 HA 0.00 0.18 0.88 -0.75 4.35 4.66 1mabB1 LEU 45 HB2 0.00 0.01 -0.11 -0.04 1.64 1.49 1mabB1 LEU 45 HB3 0.00 -0.02 0.20 -0.04 1.64 1.78 1mabB1 LEU 45 HG 0.01 -0.08 -0.26 -0.04 1.64 1.26 1mabB1 LEU 45 HD13 0.00 0.03 -0.10 -0.04 0.93 0.82 1mabB1 LEU 45 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.80 1mabB1 VAL 46 H 0.00 0.20 0.00 -0.55 8.24 7.89 1mabB1 VAL 46 HA 0.01 0.52 1.05 -0.75 4.13 4.95 1mabB1 VAL 46 HB -0.00 -0.04 0.14 -0.04 2.12 2.18 1mabB1 VAL 46 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 1mabB1 VAL 46 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.86 1mabB1 LEU 47 H 0.02 0.29 0.11 -0.55 8.37 8.24 1mabB1 LEU 47 HA 0.02 0.09 0.75 -0.75 4.35 4.45 1mabB1 LEU 47 HB2 0.03 -0.03 0.03 -0.04 1.64 1.63 1mabB1 LEU 47 HB3 0.02 0.02 -0.18 -0.04 1.64 1.46 1mabB1 LEU 47 HG 0.02 0.04 -0.26 -0.04 1.64 1.40 1mabB1 LEU 47 HD13 0.03 -0.00 -0.11 -0.04 0.93 0.81 1mabB1 LEU 47 HD23 0.01 0.00 -0.14 -0.04 0.89 0.72 1mabB1 GLU 48 H 0.02 0.45 0.04 -0.55 8.60 8.57 1mabB1 GLU 48 HA 0.03 0.19 0.63 -0.75 4.29 4.39 1mabB1 GLU 48 HB2 0.05 -0.02 0.09 -0.04 2.09 2.16 1mabB1 GLU 48 HB3 0.05 0.01 0.19 -0.04 1.99 2.20 1mabB1 GLU 48 HG2 0.07 0.15 -0.17 -0.04 2.34 2.34 1mabB1 GLU 48 HG3 0.08 0.06 -0.33 -0.04 2.34 2.10 1mabB1 VAL 49 H 0.02 0.77 0.19 -0.55 8.24 8.67 1mabB1 VAL 49 HA -0.01 -0.10 0.24 -0.75 4.13 3.51 1mabB1 VAL 49 HB 0.00 0.09 0.13 -0.04 2.12 2.30 1mabB1 VAL 49 HG13 0.00 -0.05 -0.19 -0.04 0.97 0.69 1mabB1 VAL 49 HG23 -0.08 0.03 -0.01 -0.04 0.95 0.84 1mabB1 ALA 50 H -0.01 0.12 0.29 -0.55 8.40 8.26 1mabB1 ALA 50 HA 0.01 0.06 0.92 -0.75 4.34 4.58 1mabB1 ALA 50 HB3 0.00 0.06 0.06 -0.04 1.41 1.49 1mabB1 GLN 51 H -0.00 0.15 0.37 -0.55 8.47 8.44 1mabB1 GLN 51 HA 0.08 0.16 0.70 -0.75 4.36 4.53 1mabB1 GLN 51 HB2 0.00 0.01 -0.01 -0.04 2.15 2.11 1mabB1 GLN 51 HB3 0.03 -0.06 0.10 -0.04 2.02 2.05 1mabB1 GLN 51 HG2 0.01 0.04 0.01 -0.04 2.40 2.42 1mabB1 GLN 51 HG3 0.01 -0.07 -0.77 -0.04 2.39 1.52 1mabB1 GLN 51 HE21 -0.00 0.11 -0.13 -0.04 6.97 6.90 1mabB1 GLN 51 HE22 -0.00 -0.04 -0.10 -0.04 7.69 7.50 1mabB1 HIS 52 H 0.13 0.19 0.10 -0.55 8.41 8.29 1mabB1 HIS 52 HA -0.02 0.28 1.01 -0.75 4.63 5.14 1mabB1 HIS 52 HB2 -0.02 0.00 0.09 -0.04 3.26 3.29 1mabB1 HIS 52 HB3 -0.02 -0.02 0.21 -0.04 3.20 3.32 1mabB1 HIS 52 HD2 -0.04 -0.09 -0.46 -0.04 6.97 6.33 1mabB1 HIS 52 HE1 -0.09 0.08 -0.55 -0.04 7.75 7.14 1mabB1 LEU 53 H -0.00 0.09 -0.28 -0.55 8.37 7.64 1mabB1 LEU 53 HA 0.02 -0.05 0.23 -0.75 4.35 3.79 1mabB1 LEU 53 HB2 -0.01 0.25 -0.10 -0.04 1.64 1.73 1mabB1 LEU 53 HB3 -0.00 -0.06 0.02 -0.04 1.64 1.57 1mabB1 LEU 53 HG -0.02 -0.07 -0.24 -0.04 1.64 1.27 1mabB1 LEU 53 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 1mabB1 LEU 53 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1mabB1 GLY 54 H 0.01 0.37 0.16 -0.55 8.43 8.43 1mabB1 GLY 54 HA2 0.03 -0.05 0.39 -0.51 4.01 3.87 1mabB1 GLY 54 HA3 0.02 0.14 0.68 -0.51 4.01 4.33 1mabB1 GLU 55 H 0.01 0.12 0.16 -0.55 8.60 8.35 1mabB1 GLU 55 HA 0.01 -0.01 0.34 -0.75 4.29 3.88 1mabB1 GLU 55 HB2 0.01 0.18 -0.42 -0.04 2.09 1.82 1mabB1 GLU 55 HB3 0.01 0.01 0.12 -0.04 1.99 2.09 1mabB1 GLU 55 HG2 0.01 -0.04 -0.00 -0.04 2.34 2.26 1mabB1 GLU 55 HG3 0.01 0.04 -0.06 -0.04 2.34 2.28 1mabB1 SER 56 H 0.02 -0.07 -0.38 -0.55 8.46 7.48 1mabB1 SER 56 HA 0.02 -0.06 0.20 -0.75 4.49 3.90 1mabB1 SER 56 HB2 0.03 0.05 -0.16 -0.04 3.95 3.84 1mabB1 SER 56 HB3 0.05 0.24 0.14 -0.04 3.93 4.32 1mabB1 THR 57 H -0.02 0.15 -0.12 -0.55 8.28 7.75 1mabB1 THR 57 HA 0.04 -0.06 1.06 -0.75 4.39 4.67 1mabB1 THR 57 HB -0.00 0.12 -0.10 -0.04 4.32 4.30 1mabB1 THR 57 HG23 0.00 0.10 -0.16 -0.04 1.22 1.12 1mabB1 VAL 58 H -0.03 0.20 0.18 -0.55 8.24 8.04 1mabB1 VAL 58 HA -0.31 0.22 0.77 -0.75 4.13 4.06 1mabB1 VAL 58 HB -0.18 -0.24 0.19 -0.04 2.12 1.85 1mabB1 VAL 58 HG13 -0.68 0.06 -0.07 -0.04 0.97 0.24 1mabB1 VAL 58 HG23 -0.07 -0.03 -0.06 -0.04 0.95 0.75 1mabB1 ARG 59 H -0.08 0.09 0.12 -0.55 8.46 8.03 1mabB1 ARG 59 HA -0.01 0.03 0.59 -0.75 4.34 4.20 1mabB1 ARG 59 HB2 -0.02 0.16 -0.00 -0.04 1.90 2.00 1mabB1 ARG 59 HB3 -0.02 -0.14 -0.01 -0.04 1.80 1.59 1mabB1 ARG 59 HG2 -0.01 0.06 -0.03 -0.04 1.67 1.65 1mabB1 ARG 59 HG3 -0.01 -0.01 -0.26 -0.04 1.67 1.35 1mabB1 ARG 59 HD2 -0.00 0.07 -0.09 -0.04 3.22 3.16 1mabB1 ARG 59 HD3 -0.00 -0.07 -0.11 -0.04 3.22 3.00 1mabB1 THR 60 H 0.01 0.40 0.13 -0.55 8.28 8.27 1mabB1 THR 60 HA 0.00 0.24 0.78 -0.75 4.39 4.66 1mabB1 THR 60 HB 0.02 -0.06 -0.71 -0.04 4.32 3.52 1mabB1 THR 60 HG23 0.02 -0.03 -0.21 -0.04 1.22 0.96 1mabB1 ILE 61 H 0.02 0.84 0.19 -0.55 8.25 8.75 1mabB1 ILE 61 HA 0.00 0.22 0.82 -0.75 4.18 4.48 1mabB1 ILE 61 HB 0.02 -0.03 0.24 -0.04 1.89 2.08 1mabB1 ILE 61 HG12 -0.00 0.02 -0.06 -0.04 1.49 1.40 1mabB1 ILE 61 HG13 0.01 -0.07 -0.13 -0.04 1.21 0.97 1mabB1 ILE 61 HG23 -0.00 -0.00 -0.02 -0.04 0.93 0.86 1mabB1 ILE 61 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 1mabB1 ALA 62 H 0.00 0.30 0.09 -0.55 8.40 8.25 1mabB1 ALA 62 HA 0.01 -0.05 0.48 -0.75 4.34 4.03 1mabB1 ALA 62 HB3 0.00 0.02 -0.04 -0.04 1.41 1.35 1mabB1 MET 63 H 0.01 0.56 0.37 -0.55 8.47 8.86 1mabB1 MET 63 HA 0.01 0.03 0.21 -0.75 4.52 4.02 1mabB1 MET 63 HB2 0.01 0.10 0.27 -0.04 2.15 2.48 1mabB1 MET 63 HB3 0.01 -0.06 0.16 -0.04 2.03 2.10 1mabB1 MET 63 HG2 0.02 -0.03 0.13 -0.04 2.63 2.70 1mabB1 MET 63 HG3 0.01 -0.04 0.09 -0.04 2.56 2.58 1mabB1 MET 63 HE3 0.01 -0.06 0.21 -0.04 2.10 2.22 1mabB1 ASP 64 H 0.01 0.29 -0.19 -0.55 8.40 7.96 1mabB1 ASP 64 HA 0.01 0.06 0.50 -0.75 4.63 4.44 1mabB1 ASP 64 HB2 0.01 0.13 -0.09 -0.04 2.71 2.71 1mabB1 ASP 64 HB3 0.00 0.04 -0.02 -0.04 2.70 2.69 1mabB1 GLY 65 H 0.00 0.12 0.13 -0.55 8.43 8.13 1mabB1 GLY 65 HA2 0.00 -0.02 0.40 -0.51 4.01 3.89 1mabB1 GLY 65 HA3 0.00 0.03 0.36 -0.51 4.01 3.89 1mabB1 THR 66 H 0.00 0.08 0.17 -0.55 8.28 7.98 1mabB1 THR 66 HA 0.00 0.23 0.82 -0.75 4.39 4.69 1mabB1 THR 66 HB -0.00 -0.07 -0.04 -0.04 4.32 4.17 1mabB1 THR 66 HG23 0.00 0.01 -0.00 -0.04 1.22 1.19 1mabB1 GLU 67 H 0.00 -0.08 -0.07 -0.55 8.60 7.90 1mabB1 GLU 67 HA -0.00 0.01 0.34 -0.75 4.29 3.88 1mabB1 GLU 67 HB2 0.00 0.02 -0.06 -0.04 2.09 2.01 1mabB1 GLU 67 HB3 0.00 0.06 -0.07 -0.04 1.99 1.95 1mabB1 GLU 67 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 1mabB1 GLU 67 HG3 0.00 0.01 0.07 -0.04 2.34 2.38 1mabB1 GLY 68 H -0.00 0.08 0.13 -0.55 8.43 8.09 1mabB1 GLY 68 HA2 -0.00 -0.00 0.34 -0.51 4.01 3.83 1mabB1 GLY 68 HA3 -0.00 0.01 0.25 -0.51 4.01 3.76 1mabB1 LEU 69 H -0.00 0.40 -0.61 -0.55 8.37 7.61 1mabB1 LEU 69 HA -0.00 0.01 0.32 -0.75 4.35 3.91 1mabB1 LEU 69 HB2 -0.00 0.16 0.09 -0.04 1.64 1.85 1mabB1 LEU 69 HB3 -0.00 -0.12 -0.19 -0.04 1.64 1.29 1mabB1 LEU 69 HG -0.00 0.09 0.05 -0.04 1.64 1.74 1mabB1 LEU 69 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.78 1mabB1 LEU 69 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1mabB1 VAL 70 H -0.01 0.12 0.16 -0.55 8.24 7.95 1mabB1 VAL 70 HA -0.01 0.23 1.12 -0.75 4.13 4.72 1mabB1 VAL 70 HB -0.01 -0.07 0.01 -0.04 2.12 2.01 1mabB1 VAL 70 HG13 -0.01 -0.01 -0.34 -0.04 0.97 0.57 1mabB1 VAL 70 HG23 -0.01 0.07 -0.20 -0.04 0.95 0.78 1mabB1 ARG 71 H -0.01 0.18 0.06 -0.55 8.46 8.14 1mabB1 ARG 71 HA -0.01 0.07 0.13 -0.75 4.34 3.77 1mabB1 ARG 71 HB2 -0.01 -0.06 0.10 -0.04 1.90 1.90 1mabB1 ARG 71 HB3 -0.01 -0.03 0.21 -0.04 1.80 1.93 1mabB1 ARG 71 HG2 -0.01 0.06 -0.02 -0.04 1.67 1.66 1mabB1 ARG 71 HG3 -0.01 -0.02 -0.30 -0.04 1.67 1.30 1mabB1 ARG 71 HD2 -0.01 -0.05 0.04 -0.04 3.22 3.16 1mabB1 ARG 71 HD3 -0.00 0.16 0.07 -0.04 3.22 3.40 1mabB1 GLY 72 H -0.02 0.08 0.48 -0.55 8.43 8.43 1mabB1 GLY 72 HA2 -0.03 0.00 0.25 -0.51 4.01 3.72 1mabB1 GLY 72 HA3 -0.02 0.10 0.70 -0.51 4.01 4.28 1mabB1 GLN 73 H -0.02 0.65 0.34 -0.55 8.47 8.90 1mabB1 GLN 73 HA -0.03 -0.00 0.43 -0.75 4.36 4.00 1mabB1 GLN 73 HB2 -0.02 0.02 0.24 -0.04 2.15 2.35 1mabB1 GLN 73 HB3 -0.02 0.08 -0.10 -0.04 2.02 1.94 1mabB1 GLN 73 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.34 1mabB1 GLN 73 HG3 -0.01 0.01 0.08 -0.04 2.39 2.43 1mabB1 GLN 73 HE21 -0.01 0.10 -0.02 -0.04 6.97 7.00 1mabB1 GLN 73 HE22 -0.01 0.07 0.03 -0.04 7.69 7.74 1mabB1 LYS 74 H -0.04 0.06 0.20 -0.55 8.42 8.08 1mabB1 LYS 74 HA -0.10 0.20 0.59 -0.75 4.32 4.26 1mabB1 LYS 74 HB2 -0.04 -0.09 0.19 -0.04 1.87 1.88 1mabB1 LYS 74 HB3 -0.07 0.03 0.02 -0.04 1.79 1.74 1mabB1 LYS 74 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.37 1mabB1 LYS 74 HG3 -0.09 0.02 -0.04 -0.04 1.46 1.30 1mabB1 LYS 74 HD2 -0.05 0.20 0.01 -0.04 1.69 1.80 1mabB1 LYS 74 HD3 -0.04 -0.08 0.10 -0.04 1.68 1.62 1mabB1 LYS 74 HE2 -0.04 -0.05 0.01 -0.04 2.99 2.88 1mabB1 LYS 74 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1mabB1 VAL 75 H -0.16 0.67 0.45 -0.55 8.24 8.66 1mabB1 VAL 75 HA -0.01 0.13 0.82 -0.75 4.13 4.31 1mabB1 VAL 75 HB -0.08 0.09 0.11 -0.04 2.12 2.19 1mabB1 VAL 75 HG13 0.17 -0.03 -0.24 -0.04 0.97 0.83 1mabB1 VAL 75 HG23 0.01 0.00 -0.14 -0.04 0.95 0.78 1mabB1 LEU 76 H 0.02 0.96 0.33 -0.55 8.37 9.13 1mabB1 LEU 76 HA 0.03 0.13 0.91 -0.75 4.35 4.65 1mabB1 LEU 76 HB2 0.00 -0.02 0.05 -0.04 1.64 1.63 1mabB1 LEU 76 HB3 0.02 -0.08 0.15 -0.04 1.64 1.68 1mabB1 LEU 76 HG 0.04 0.13 -0.24 -0.04 1.64 1.53 1mabB1 LEU 76 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1mabB1 LEU 76 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.71 1mabB1 ASP 77 H 0.14 0.42 0.29 -0.55 8.40 8.69 1mabB1 ASP 77 HA 0.11 0.02 0.75 -0.75 4.63 4.76 1mabB1 ASP 77 HB2 0.44 -0.03 0.07 -0.04 2.71 3.16 1mabB1 ASP 77 HB3 0.20 0.03 0.34 -0.04 2.70 3.22 1mabB1 SER 78 H 0.03 0.26 0.24 -0.55 8.46 8.45 1mabB1 SER 78 HA 0.01 0.12 0.55 -0.75 4.49 4.41 1mabB1 SER 78 HB2 -0.02 0.05 0.01 -0.04 3.95 3.95 1mabB1 SER 78 HB3 -0.00 0.01 0.09 -0.04 3.93 3.99 1mabB1 GLY 79 H 0.01 0.01 0.13 -0.55 8.43 8.03 1mabB1 GLY 79 HA2 0.00 -0.01 0.17 -0.51 4.01 3.66 1mabB1 GLY 79 HA3 0.01 0.17 0.81 -0.51 4.01 4.48 1mabB1 ALA 80 H 0.00 0.07 0.19 -0.55 8.40 8.12 1mabB1 ALA 80 HA 0.02 0.09 0.46 -0.75 4.34 4.15 1mabB1 ALA 80 HB3 0.00 0.07 -0.05 -0.04 1.41 1.39 1mabB1 PRO 81 HA 0.07 0.15 0.47 -0.51 4.44 4.62 1mabB1 PRO 81 HB2 0.05 -0.07 0.03 -0.04 2.28 2.24 1mabB1 PRO 81 HB3 0.18 0.04 0.15 -0.04 2.02 2.35 1mabB1 PRO 81 HG2 0.11 0.13 0.08 -0.04 2.03 2.31 1mabB1 PRO 81 HG3 0.11 0.08 -0.05 -0.04 2.03 2.13 1mabB1 PRO 81 HD2 0.04 0.16 0.18 -0.04 3.68 4.02 1mabB1 PRO 81 HD3 0.04 0.11 0.12 -0.04 3.65 3.87 1mabB1 ILE 82 H 0.01 0.16 0.20 -0.55 8.25 8.06 1mabB1 ILE 82 HA -0.03 0.06 0.56 -0.75 4.18 4.01 1mabB1 ILE 82 HB -0.06 -0.04 0.23 -0.04 1.89 1.97 1mabB1 ILE 82 HG12 -0.01 0.01 0.11 -0.04 1.49 1.55 1mabB1 ILE 82 HG13 0.01 -0.06 0.12 -0.04 1.21 1.24 1mabB1 ILE 82 HG23 -0.04 0.03 -0.08 -0.04 0.93 0.79 1mabB1 ILE 82 HD13 0.00 0.02 0.08 -0.04 0.88 0.95 1mabB1 LYS 83 H -0.06 0.20 0.18 -0.55 8.42 8.18 1mabB1 LYS 83 HA -0.02 0.11 0.92 -0.75 4.32 4.57 1mabB1 LYS 83 HB2 0.04 0.09 -0.54 -0.04 1.87 1.41 1mabB1 LYS 83 HB3 0.01 -0.14 -0.28 -0.04 1.79 1.33 1mabB1 LYS 83 HG2 -0.07 0.07 0.06 -0.04 1.46 1.48 1mabB1 LYS 83 HG3 -0.16 -0.04 -0.05 -0.04 1.46 1.18 1mabB1 LYS 83 HD2 0.00 -0.06 -0.14 -0.04 1.69 1.45 1mabB1 LYS 83 HD3 -0.03 -0.04 -0.12 -0.04 1.68 1.44 1mabB1 LYS 83 HE2 0.03 -0.00 -0.08 -0.04 2.99 2.89 1mabB1 LYS 83 HE3 -0.04 -0.04 -0.09 -0.04 2.99 2.78 1mabB1 ILE 84 H 0.00 0.25 -0.01 -0.55 8.25 7.93 1mabB1 ILE 84 HA 0.05 0.23 0.60 -0.75 4.18 4.31 1mabB1 ILE 84 HB 0.01 0.02 -0.10 -0.04 1.89 1.78 1mabB1 ILE 84 HG12 -0.02 0.09 -0.10 -0.04 1.49 1.42 1mabB1 ILE 84 HG13 -0.03 0.01 -0.56 -0.04 1.21 0.59 1mabB1 ILE 84 HG23 -0.02 -0.01 -0.34 -0.04 0.93 0.51 1mabB1 ILE 84 HD13 -0.04 -0.04 -0.17 -0.04 0.88 0.59 1mabB1 PRO 85 HA -0.04 0.13 0.64 -0.51 4.44 4.66 1mabB1 PRO 85 HB2 -0.09 0.03 -0.04 -0.04 2.28 2.14 1mabB1 PRO 85 HB3 0.15 0.04 0.08 -0.04 2.02 2.24 1mabB1 PRO 85 HG2 0.01 -0.02 0.14 -0.04 2.03 2.12 1mabB1 PRO 85 HG3 0.08 0.08 0.12 -0.04 2.03 2.27 1mabB1 PRO 85 HD2 0.06 -0.05 0.18 -0.04 3.68 3.83 1mabB1 PRO 85 HD3 0.17 0.18 0.26 -0.04 3.65 4.23 1mabB1 VAL 86 H -0.20 0.14 0.29 -0.55 8.24 7.92 1mabB1 VAL 86 HA -0.32 0.17 0.78 -0.75 4.13 4.00 1mabB1 VAL 86 HB -0.61 0.02 -0.06 -0.04 2.12 1.44 1mabB1 VAL 86 HG13 -0.12 0.05 -0.17 -0.04 0.97 0.68 1mabB1 VAL 86 HG23 -0.21 -0.07 0.07 -0.04 0.95 0.71 1mabB1 GLY 87 H -0.45 0.31 0.03 -0.55 8.43 7.78 1mabB1 GLY 87 HA2 -0.51 0.09 0.17 -0.51 4.01 3.25 1mabB1 GLY 87 HA3 -0.27 0.06 0.46 -0.51 4.01 3.75 1mabB1 PRO 88 HA 0.35 0.19 0.62 -0.51 4.44 5.08 1mabB1 PRO 88 HB2 0.13 0.06 0.09 -0.04 2.28 2.52 1mabB1 PRO 88 HB3 0.28 0.08 0.11 -0.04 2.02 2.45 1mabB1 PRO 88 HG2 0.08 0.02 0.13 -0.04 2.03 2.23 1mabB1 PRO 88 HG3 0.13 0.07 0.09 -0.04 2.03 2.29 1mabB1 PRO 88 HD2 0.06 0.08 0.21 -0.04 3.68 3.99 1mabB1 PRO 88 HD3 0.26 0.19 0.14 -0.04 3.65 4.20 1mabB1 GLU 89 H 0.04 0.12 -0.10 -0.55 8.60 8.12 1mabB1 GLU 89 HA 0.01 0.09 0.24 -0.75 4.29 3.88 1mabB1 GLU 89 HB2 -0.05 0.04 0.07 -0.04 2.09 2.11 1mabB1 GLU 89 HB3 -0.01 0.10 0.20 -0.04 1.99 2.24 1mabB1 GLU 89 HG2 0.01 -0.11 0.14 -0.04 2.34 2.34 1mabB1 GLU 89 HG3 -0.04 -0.11 0.12 -0.04 2.34 2.27 1mabB1 THR 90 H 0.06 0.42 -0.93 -0.55 8.28 7.29 1mabB1 THR 90 HA 0.00 0.08 0.46 -0.75 4.39 4.18 1mabB1 THR 90 HB -0.00 -0.10 0.05 -0.04 4.32 4.23 1mabB1 THR 90 HG23 -0.06 0.12 -0.42 -0.04 1.22 0.82 1mabB1 LEU 91 H 0.03 0.54 0.34 -0.55 8.37 8.74 1mabB1 LEU 91 HA 0.03 0.11 0.91 -0.75 4.35 4.65 1mabB1 LEU 91 HB2 -0.12 0.00 0.23 -0.04 1.64 1.72 1mabB1 LEU 91 HB3 -0.21 0.12 0.01 -0.04 1.64 1.52 1mabB1 LEU 91 HG 0.14 -0.06 -0.05 -0.04 1.64 1.62 1mabB1 LEU 91 HD13 -0.22 -0.02 0.16 -0.04 0.93 0.81 1mabB1 LEU 91 HD23 -0.84 -0.00 -0.23 -0.04 0.89 -0.22 1mabB1 GLY 92 H -0.04 0.82 0.24 -0.55 8.43 8.91 1mabB1 GLY 92 HA2 -0.02 -0.05 0.36 -0.51 4.01 3.79 1mabB1 GLY 92 HA3 -0.02 0.06 0.39 -0.51 4.01 3.93 1mabB1 ARG 93 H -0.01 0.40 -1.11 -0.55 8.46 7.19 1mabB1 ARG 93 HA -0.03 0.05 0.52 -0.75 4.34 4.13 1mabB1 ARG 93 HB2 -0.01 0.06 -0.20 -0.04 1.90 1.71 1mabB1 ARG 93 HB3 -0.02 -0.13 -0.06 -0.04 1.80 1.55 1mabB1 ARG 93 HG2 -0.00 0.13 -0.08 -0.04 1.67 1.67 1mabB1 ARG 93 HG3 -0.00 0.07 -0.06 -0.04 1.67 1.63 1mabB1 ARG 93 HD2 0.01 -0.03 -0.07 -0.04 3.22 3.09 1mabB1 ARG 93 HD3 0.01 0.09 -0.04 -0.04 3.22 3.24 1mabB1 ILE 94 H -0.08 0.08 0.13 -0.55 8.25 7.83 1mabB1 ILE 94 HA -0.06 0.31 0.96 -0.75 4.18 4.64 1mabB1 ILE 94 HB -0.23 -0.23 0.17 -0.04 1.89 1.56 1mabB1 ILE 94 HG12 -0.36 0.07 -0.10 -0.04 1.49 1.06 1mabB1 ILE 94 HG13 -0.51 0.05 -0.29 -0.04 1.21 0.42 1mabB1 ILE 94 HG23 -0.18 -0.00 -0.21 -0.04 0.93 0.49 1mabB1 ILE 94 HD13 -1.26 -0.01 -0.05 -0.04 0.88 -0.48 1mabB1 MET 95 H 0.04 0.85 0.39 -0.55 8.47 9.20 1mabB1 MET 95 HA 0.01 0.14 1.03 -0.75 4.52 4.94 1mabB1 MET 95 HB2 0.02 0.05 -0.03 -0.04 2.15 2.15 1mabB1 MET 95 HB3 0.02 -0.03 -0.02 -0.04 2.03 1.96 1mabB1 MET 95 HG2 0.02 -0.18 -0.12 -0.04 2.63 2.31 1mabB1 MET 95 HG3 0.01 0.03 -0.20 -0.04 2.56 2.36 1mabB1 MET 95 HE3 -0.01 0.02 -0.10 -0.04 2.10 1.97 1mabB1 ASN 96 H 0.02 0.54 0.33 -0.55 8.53 8.87 1mabB1 ASN 96 HA 0.06 0.42 0.96 -0.75 4.76 5.44 1mabB1 ASN 96 HB2 0.03 -0.01 0.19 -0.04 2.88 3.04 1mabB1 ASN 96 HB3 0.02 0.03 0.07 -0.04 2.79 2.86 1mabB1 ASN 96 HD21 0.01 -0.00 -0.05 -0.04 7.03 6.94 1mabB1 ASN 96 HD22 0.01 0.04 -0.02 -0.04 7.74 7.72 1mabB1 VAL 97 H 0.03 0.19 0.25 -0.55 8.24 8.16 1mabB1 VAL 97 HA 0.01 0.08 0.16 -0.75 4.13 3.63 1mabB1 VAL 97 HB 0.01 0.05 0.23 -0.04 2.12 2.37 1mabB1 VAL 97 HG13 0.01 0.01 0.13 -0.04 0.97 1.08 1mabB1 VAL 97 HG23 0.03 -0.02 0.19 -0.04 0.95 1.11 1mabB1 ILE 98 H 0.00 0.27 0.18 -0.55 8.25 8.16 1mabB1 ILE 98 HA -0.02 0.13 0.53 -0.75 4.18 4.08 1mabB1 ILE 98 HB -0.00 -0.13 -0.13 -0.04 1.89 1.59 1mabB1 ILE 98 HG12 -0.00 0.24 -0.63 -0.04 1.49 1.06 1mabB1 ILE 98 HG13 -0.00 -0.07 -0.12 -0.04 1.21 0.98 1mabB1 ILE 98 HG23 -0.02 0.00 -0.06 -0.04 0.93 0.81 1mabB1 ILE 98 HD13 -0.01 -0.02 0.10 -0.04 0.88 0.92 1mabB1 GLY 99 H 0.01 0.23 0.28 -0.55 8.43 8.41 1mabB1 GLY 99 HA2 0.02 0.05 0.34 -0.51 4.01 3.91 1mabB1 GLY 99 HA3 0.03 0.27 0.90 -0.51 4.01 4.70 1mabB1 GLU 100 H 0.01 -0.10 0.02 -0.55 8.60 7.97 1mabB1 GLU 100 HA 0.01 0.19 0.53 -0.75 4.29 4.27 1mabB1 GLU 100 HB2 0.01 -0.12 0.01 -0.04 2.09 1.95 1mabB1 GLU 100 HB3 0.00 0.09 0.00 -0.04 1.99 2.05 1mabB1 GLU 100 HG2 -0.00 0.06 -0.18 -0.04 2.34 2.17 1mabB1 GLU 100 HG3 0.00 -0.07 -0.07 -0.04 2.34 2.16 1mabB1 PRO 101 HA -0.00 0.17 0.61 -0.51 4.44 4.71 1mabB1 PRO 101 HB2 0.00 -0.12 -0.00 -0.04 2.28 2.12 1mabB1 PRO 101 HB3 0.00 0.16 -0.06 -0.04 2.02 2.08 1mabB1 PRO 101 HG2 0.01 -0.02 -0.26 -0.04 2.03 1.72 1mabB1 PRO 101 HG3 0.02 0.13 -0.04 -0.04 2.03 2.10 1mabB1 PRO 101 HD2 0.01 0.04 0.13 -0.04 3.68 3.82 1mabB1 PRO 101 HD3 0.02 0.19 0.25 -0.04 3.65 4.06 1mabB1 ILE 102 H -0.03 0.65 0.40 -0.55 8.25 8.73 1mabB1 ILE 102 HA -0.02 0.32 1.19 -0.75 4.18 4.93 1mabB1 ILE 102 HB -0.04 -0.02 0.03 -0.04 1.89 1.82 1mabB1 ILE 102 HG12 -0.02 0.01 -0.28 -0.04 1.49 1.17 1mabB1 ILE 102 HG13 -0.09 0.02 -0.28 -0.04 1.21 0.83 1mabB1 ILE 102 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 1mabB1 ILE 102 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.66 1mabB1 ASP 103 H -0.06 0.28 0.08 -0.55 8.40 8.15 1mabB1 ASP 103 HA -0.05 0.13 0.50 -0.75 4.63 4.46 1mabB1 ASP 103 HB2 0.00 0.07 0.16 -0.04 2.71 2.89 1mabB1 ASP 103 HB3 -0.28 0.00 0.13 -0.04 2.70 2.51 1mabB1 GLU 104 H -0.01 0.10 -0.85 -0.55 8.60 7.30 1mabB1 GLU 104 HA 0.01 0.05 0.21 -0.75 4.29 3.80 1mabB1 GLU 104 HB2 0.02 0.01 -0.51 -0.04 2.09 1.57 1mabB1 GLU 104 HB3 0.02 0.11 -0.02 -0.04 1.99 2.06 1mabB1 GLU 104 HG2 0.01 -0.02 0.08 -0.04 2.34 2.37 1mabB1 GLU 104 HG3 0.01 -0.00 0.04 -0.04 2.34 2.34 1mabB1 ARG 105 H 0.02 0.11 -0.54 -0.55 8.46 7.50 1mabB1 ARG 105 HA 0.01 0.08 0.46 -0.75 4.34 4.14 1mabB1 ARG 105 HB2 0.02 0.03 0.05 -0.04 1.90 1.95 1mabB1 ARG 105 HB3 0.02 0.02 0.18 -0.04 1.80 1.98 1mabB1 ARG 105 HG2 0.03 -0.02 0.02 -0.04 1.67 1.65 1mabB1 ARG 105 HG3 0.05 0.09 -0.01 -0.04 1.67 1.76 1mabB1 ARG 105 HD2 0.10 -0.01 -0.01 -0.04 3.22 3.26 1mabB1 ARG 105 HD3 0.04 0.02 -0.02 -0.04 3.22 3.22 1mabB1 GLY 106 H 0.01 0.09 -0.88 -0.55 8.43 7.10 1mabB1 GLY 106 HA2 0.01 -0.04 0.27 -0.51 4.01 3.74 1mabB1 GLY 106 HA3 0.01 0.09 0.32 -0.51 4.01 3.91 1mabB1 PRO 107 HA 0.02 -0.03 0.29 -0.51 4.44 4.21 1mabB1 PRO 107 HB2 0.01 0.02 0.00 -0.04 2.28 2.27 1mabB1 PRO 107 HB3 0.02 0.04 0.01 -0.04 2.02 2.05 1mabB1 PRO 107 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 1mabB1 PRO 107 HG3 0.02 0.02 0.09 -0.04 2.03 2.11 1mabB1 PRO 107 HD2 0.01 0.15 0.14 -0.04 3.68 3.94 1mabB1 PRO 107 HD3 0.01 0.05 0.19 -0.04 3.65 3.87 1mabB1 ILE 108 H 0.03 0.15 0.03 -0.55 8.25 7.91 1mabB1 ILE 108 HA 0.00 0.22 0.78 -0.75 4.18 4.42 1mabB1 ILE 108 HB 0.04 -0.04 0.20 -0.04 1.89 2.05 1mabB1 ILE 108 HG12 0.00 0.07 0.02 -0.04 1.49 1.54 1mabB1 ILE 108 HG13 0.01 -0.00 -0.11 -0.04 1.21 1.06 1mabB1 ILE 108 HG23 -0.02 0.08 -0.06 -0.04 0.93 0.89 1mabB1 ILE 108 HD13 0.01 0.01 -0.10 -0.04 0.88 0.77 1mabB1 LYS 109 H -0.00 0.24 -0.14 -0.55 8.42 7.96 1mabB1 LYS 109 HA -0.01 0.03 0.59 -0.75 4.32 4.17 1mabB1 LYS 109 HB2 -0.01 0.03 0.15 -0.04 1.87 2.00 1mabB1 LYS 109 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.74 1mabB1 LYS 109 HG2 0.00 -0.02 -0.00 -0.04 1.46 1.40 1mabB1 LYS 109 HG3 0.01 -0.02 -0.09 -0.04 1.46 1.32 1mabB1 LYS 109 HD2 0.00 0.05 0.02 -0.04 1.69 1.71 1mabB1 LYS 109 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 1mabB1 LYS 109 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1mabB1 LYS 109 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 1mabB1 THR 110 H -0.11 0.26 0.19 -0.55 8.28 8.07 1mabB1 THR 110 HA -0.11 0.13 0.75 -0.75 4.39 4.40 1mabB1 THR 110 HB -0.32 -0.01 -0.07 -0.04 4.32 3.87 1mabB1 THR 110 HG23 -0.12 -0.02 -0.39 -0.04 1.22 0.64 1mabB1 LYS 111 H -0.13 0.14 0.12 -0.55 8.42 8.00 1mabB1 LYS 111 HA -0.09 0.04 0.27 -0.75 4.32 3.79 1mabB1 LYS 111 HB2 -0.04 0.06 0.01 -0.04 1.87 1.86 1mabB1 LYS 111 HB3 -0.03 -0.01 0.09 -0.04 1.79 1.80 1mabB1 LYS 111 HG2 -0.04 0.00 0.13 -0.04 1.46 1.51 1mabB1 LYS 111 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 1mabB1 LYS 111 HD2 -0.04 -0.04 -0.09 -0.04 1.69 1.47 1mabB1 LYS 111 HD3 -0.02 0.03 0.00 -0.04 1.68 1.65 1mabB1 LYS 111 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1mabB1 LYS 111 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1mabB1 GLN 112 H -0.35 0.23 -0.15 -0.55 8.47 7.65 1mabB1 GLN 112 HA -0.35 0.12 0.39 -0.75 4.36 3.76 1mabB1 GLN 112 HB2 0.02 -0.01 0.13 -0.04 2.15 2.25 1mabB1 GLN 112 HB3 -0.04 0.09 -0.20 -0.04 2.02 1.83 1mabB1 GLN 112 HG2 -0.02 0.01 -0.37 -0.04 2.40 1.97 1mabB1 GLN 112 HG3 0.06 -0.00 -0.13 -0.04 2.39 2.28 1mabB1 GLN 112 HE21 0.03 -0.02 -0.04 -0.04 6.97 6.89 1mabB1 GLN 112 HE22 0.00 0.05 -0.27 -0.04 7.69 7.44 1mabB1 PHE 113 H 0.21 0.28 0.09 -0.55 8.34 8.37 1mabB1 PHE 113 HA -0.08 -0.15 0.91 -0.75 4.62 4.55 1mabB1 PHE 113 HB2 -0.03 -0.01 -0.39 -0.04 3.15 2.69 1mabB1 PHE 113 HB3 -0.05 -0.02 -1.12 -0.04 3.06 1.83 1mabB1 PHE 113 HD2 -0.02 -0.01 -0.11 -0.04 7.28 7.10 1mabB1 PHE 113 HE2 -0.01 0.01 -0.06 -0.04 7.38 7.28 1mabB1 PHE 113 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 1mabB1 ALA 114 H 0.02 0.21 0.19 -0.55 8.40 8.27 1mabB1 ALA 114 HA 0.07 0.13 0.69 -0.75 4.34 4.47 1mabB1 ALA 114 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 1mabB1 PRO 115 HA 0.01 0.10 0.39 -0.51 4.44 4.43 1mabB1 ILE 116 H -0.08 0.45 0.15 -0.55 8.25 8.22 1mabB1 ILE 116 HA -0.08 0.18 0.69 -0.75 4.18 4.22 1mabB1 ILE 116 HB -0.20 -0.08 0.05 -0.04 1.89 1.62 1mabB1 ILE 116 HG12 -0.17 0.61 0.21 -0.04 1.49 2.10 1mabB1 ILE 116 HG13 -0.60 -0.05 -0.13 -0.04 1.21 0.39 1mabB1 ILE 116 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.71 1mabB1 ILE 116 HD13 -0.18 -0.04 0.01 -0.04 0.88 0.63 1mabB1 HIS 117 H 0.02 0.08 -0.33 -0.55 8.41 7.63 1mabB1 HIS 117 HA 0.00 0.20 0.82 -0.75 4.63 4.89 1mabB1 HIS 117 HB2 0.01 -0.06 0.14 -0.04 3.26 3.31 1mabB1 HIS 117 HB3 0.01 0.02 -0.00 -0.04 3.20 3.18 1mabB1 HIS 117 HD2 0.02 0.05 0.06 -0.04 6.97 7.05 1mabB1 HIS 117 HE1 0.07 -0.01 -0.05 -0.04 7.75 7.72 1mabB1 ALA 118 H 0.07 0.30 -0.07 -0.55 8.40 8.16 1mabB1 ALA 118 HA 0.05 0.12 0.80 -0.75 4.34 4.56 1mabB1 ALA 118 HB3 0.03 0.03 -0.11 -0.04 1.41 1.33 1mabB1 GLU 119 H 0.03 0.07 0.09 -0.55 8.60 8.24 1mabB1 GLU 119 HA 0.02 -0.01 0.50 -0.75 4.29 4.05 1mabB1 GLU 119 HB2 0.02 -0.04 0.16 -0.04 2.09 2.19 1mabB1 GLU 119 HB3 0.02 0.10 0.05 -0.04 1.99 2.12 1mabB1 GLU 119 HG2 0.02 -0.03 0.03 -0.04 2.34 2.31 1mabB1 GLU 119 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 1mabB1 ALA 120 H 0.03 0.01 0.20 -0.55 8.40 8.09 1mabB1 ALA 120 HA 0.02 0.10 0.49 -0.75 4.34 4.20 1mabB1 ALA 120 HB3 0.03 0.07 0.22 -0.04 1.41 1.69 1mabB1 PRO 121 HA 0.01 -0.07 0.52 -0.51 4.44 4.39 1mabB1 PRO 121 HB2 -0.00 -0.03 -0.01 -0.04 2.28 2.20 1mabB1 PRO 121 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 1mabB1 PRO 121 HG2 0.02 -0.03 0.10 -0.04 2.03 2.08 1mabB1 PRO 121 HG3 0.00 0.08 -0.01 -0.04 2.03 2.06 1mabB1 PRO 121 HD2 0.01 0.38 0.37 -0.04 3.68 4.41 1mabB1 PRO 121 HD3 0.01 0.14 0.22 -0.04 3.65 3.97 1mabB1 GLU 122 H 0.02 0.03 0.12 -0.55 8.60 8.23 1mabB1 GLU 122 HA 0.06 0.17 0.41 -0.75 4.29 4.19 1mabB1 GLU 122 HB2 0.04 -0.02 0.04 -0.04 2.09 2.11 1mabB1 GLU 122 HB3 0.07 -0.20 0.18 -0.04 1.99 2.00 1mabB1 GLU 122 HG2 0.04 0.02 0.01 -0.04 2.34 2.37 1mabB1 GLU 122 HG3 0.03 0.16 0.03 -0.04 2.34 2.51 1mabB1 PHE 123 H 0.19 0.12 0.13 -0.55 8.34 8.22 1mabB1 PHE 123 HA 0.00 0.22 0.57 -0.75 4.62 4.66 1mabB1 PHE 123 HB2 0.00 0.05 0.09 -0.04 3.15 3.24 1mabB1 PHE 123 HB3 -0.00 -0.04 0.08 -0.04 3.06 3.06 1mabB1 PHE 123 HD2 -0.00 0.02 -0.09 -0.04 7.28 7.17 1mabB1 PHE 123 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.32 1mabB1 PHE 123 HZ -0.00 0.00 -0.02 -0.04 7.32 7.25 1mabB1 ILE 124 H 0.11 0.06 -0.14 -0.55 8.25 7.73 1mabB1 ILE 124 HA -0.07 0.25 0.78 -0.75 4.18 4.38 1mabB1 ILE 124 HB 0.02 0.05 0.20 -0.04 1.89 2.11 1mabB1 ILE 124 HG12 0.05 0.02 0.02 -0.04 1.49 1.54 1mabB1 ILE 124 HG13 0.10 -0.10 0.04 -0.04 1.21 1.21 1mabB1 ILE 124 HG23 0.09 0.00 -0.01 -0.04 0.93 0.96 1mabB1 ILE 124 HD13 0.03 0.00 -0.15 -0.04 0.88 0.72 1mabB1 GLU 125 H -0.06 0.06 -0.78 -0.55 8.60 7.28 1mabB1 GLU 125 HA -0.03 0.13 0.78 -0.75 4.29 4.42 1mabB1 GLU 125 HB2 -0.00 -0.09 -0.07 -0.04 2.09 1.89 1mabB1 GLU 125 HB3 -0.02 0.15 -0.03 -0.04 1.99 2.05 1mabB1 GLU 125 HG2 -0.00 0.03 0.06 -0.04 2.34 2.39 1mabB1 GLU 125 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.36 1mabB1 MET 126 H -0.12 -0.08 -0.14 -0.55 8.47 7.58 1mabB1 MET 126 HA -0.08 0.13 0.13 -0.75 4.52 3.94 1mabB1 MET 126 HB2 -0.35 0.14 0.07 -0.04 2.15 1.97 1mabB1 MET 126 HB3 -0.19 -0.05 -0.03 -0.04 2.03 1.72 1mabB1 MET 126 HG2 -0.20 -0.04 0.05 -0.04 2.63 2.40 1mabB1 MET 126 HG3 -0.09 0.03 -0.01 -0.04 2.56 2.45 1mabB1 MET 126 HE3 -0.03 -0.00 -0.16 -0.04 2.10 1.86 1mabB1 SER 127 H -0.08 0.27 -0.00 -0.55 8.46 8.11 1mabB1 SER 127 HA -0.07 0.05 0.65 -0.75 4.49 4.36 1mabB1 SER 127 HB2 -0.04 0.12 -0.19 -0.04 3.95 3.80 1mabB1 SER 127 HB3 -0.04 0.02 -0.05 -0.04 3.93 3.81 1mabB1 VAL 128 H -0.06 0.13 0.06 -0.55 8.24 7.82 1mabB1 VAL 128 HA -0.05 0.14 0.30 -0.75 4.13 3.76 1mabB1 VAL 128 HB -0.03 -0.03 -0.04 -0.04 2.12 1.98 1mabB1 VAL 128 HG13 -0.02 0.01 0.01 -0.04 0.97 0.92 1mabB1 VAL 128 HG23 -0.05 0.00 0.03 -0.04 0.95 0.88 1mabB1 GLU 129 H -0.03 -0.02 -0.27 -0.55 8.60 7.73 1mabB1 GLU 129 HA -0.02 -0.06 0.30 -0.75 4.29 3.76 1mabB1 GLU 129 HB2 -0.02 -0.05 0.06 -0.04 2.09 2.04 1mabB1 GLU 129 HB3 -0.02 0.05 0.06 -0.04 1.99 2.05 1mabB1 GLU 129 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.27 1mabB1 GLU 129 HG3 -0.01 -0.02 -0.18 -0.04 2.34 2.09 1mabB1 GLN 130 H -0.01 0.07 0.16 -0.55 8.47 8.14 1mabB1 GLN 130 HA -0.00 0.27 0.86 -0.75 4.36 4.73 1mabB1 GLN 130 HB2 -0.01 -0.11 0.24 -0.04 2.15 2.24 1mabB1 GLN 130 HB3 0.00 0.01 0.11 -0.04 2.02 2.11 1mabB1 GLN 130 HG2 -0.01 0.08 -0.12 -0.04 2.40 2.30 1mabB1 GLN 130 HG3 -0.01 0.25 0.09 -0.04 2.39 2.68 1mabB1 GLN 130 HE21 -0.00 0.12 0.10 -0.04 6.97 7.14 1mabB1 GLN 130 HE22 -0.01 -0.09 0.07 -0.04 7.69 7.62 1mabB1 GLU 131 H 0.00 0.24 -0.10 -0.55 8.60 8.20 1mabB1 GLU 131 HA 0.01 0.02 0.60 -0.75 4.29 4.15 1mabB1 GLU 131 HB2 0.00 -0.05 0.04 -0.04 2.09 2.04 1mabB1 GLU 131 HB3 0.01 0.01 0.14 -0.04 1.99 2.10 1mabB1 GLU 131 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 1mabB1 GLU 131 HG3 0.02 0.26 -0.13 -0.04 2.34 2.44 1mabB1 ILE 132 H 0.02 0.07 0.23 -0.55 8.25 8.02 1mabB1 ILE 132 HA 0.03 0.13 0.39 -0.75 4.18 3.97 1mabB1 ILE 132 HB 0.02 0.07 0.18 -0.04 1.89 2.12 1mabB1 ILE 132 HG12 0.03 0.01 -0.01 -0.04 1.49 1.47 1mabB1 ILE 132 HG13 0.03 -0.10 -0.11 -0.04 1.21 0.99 1mabB1 ILE 132 HG23 0.02 -0.02 -0.01 -0.04 0.93 0.87 1mabB1 ILE 132 HD13 0.05 0.05 0.00 -0.04 0.88 0.95 1mabB1 LEU 133 H 0.05 0.23 -0.02 -0.55 8.37 8.08 1mabB1 LEU 133 HA 0.03 0.06 0.56 -0.75 4.35 4.26 1mabB1 LEU 133 HB2 0.04 0.07 -0.17 -0.04 1.64 1.54 1mabB1 LEU 133 HB3 0.06 -0.06 -0.02 -0.04 1.64 1.58 1mabB1 LEU 133 HG 0.04 0.06 -0.25 -0.04 1.64 1.45 1mabB1 LEU 133 HD13 0.05 -0.01 0.07 -0.04 0.93 1.00 1mabB1 LEU 133 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 1mabB1 VAL 134 H 0.02 0.12 0.08 -0.55 8.24 7.91 1mabB1 VAL 134 HA -0.03 0.08 0.57 -0.75 4.13 4.00 1mabB1 VAL 134 HB -0.00 0.06 0.11 -0.04 2.12 2.25 1mabB1 VAL 134 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.81 1mabB1 VAL 134 HG23 0.00 0.01 0.00 -0.04 0.95 0.93 1mabB1 THR 135 H -0.11 0.06 0.20 -0.55 8.28 7.88 1mabB1 THR 135 HA -0.05 0.35 0.79 -0.75 4.39 4.73 1mabB1 THR 135 HB -0.14 -0.02 -0.04 -0.04 4.32 4.08 1mabB1 THR 135 HG23 -0.28 0.05 -0.07 -0.04 1.22 0.87 1mabB1 GLY 136 H -0.07 -0.05 0.00 -0.55 8.43 7.77 1mabB1 GLY 136 HA2 -0.04 -0.06 0.16 -0.51 4.01 3.57 1mabB1 GLY 136 HA3 -0.03 0.05 0.20 -0.51 4.01 3.72 1mabB1 ILE 137 H -0.06 0.10 -0.17 -0.55 8.25 7.56 1mabB1 ILE 137 HA 0.03 0.18 0.59 -0.75 4.18 4.22 1mabB1 ILE 137 HB -0.08 -0.06 -0.13 -0.04 1.89 1.58 1mabB1 ILE 137 HG12 -0.05 0.06 -0.10 -0.04 1.49 1.37 1mabB1 ILE 137 HG13 -0.07 0.11 -1.11 -0.04 1.21 0.09 1mabB1 ILE 137 HG23 0.12 -0.01 -0.13 -0.04 0.93 0.87 1mabB1 ILE 137 HD13 -0.12 -0.02 -0.17 -0.04 0.88 0.54 1mabB1 LYS 138 H 0.03 0.24 0.03 -0.55 8.42 8.16 1mabB1 LYS 138 HA 0.02 -0.02 0.29 -0.75 4.32 3.87 1mabB1 LYS 138 HB2 0.03 0.05 0.22 -0.04 1.87 2.14 1mabB1 LYS 138 HB3 0.07 -0.01 0.29 -0.04 1.79 2.09 1mabB1 LYS 138 HG2 0.00 -0.09 0.08 -0.04 1.46 1.42 1mabB1 LYS 138 HG3 0.01 0.53 0.09 -0.04 1.46 2.04 1mabB1 LYS 138 HD2 0.20 0.05 -0.09 -0.04 1.69 1.82 1mabB1 LYS 138 HD3 0.08 -0.16 0.01 -0.04 1.68 1.56 1mabB1 LYS 138 HE2 0.04 -0.06 -0.01 -0.04 2.99 2.92 1mabB1 LYS 138 HE3 0.04 0.13 -0.08 -0.04 2.99 3.04 1mabB1 VAL 139 H 0.06 0.33 0.16 -0.55 8.24 8.24 1mabB1 VAL 139 HA 0.07 -0.02 0.42 -0.75 4.13 3.84 1mabB1 VAL 139 HB 0.07 -0.11 0.15 -0.04 2.12 2.19 1mabB1 VAL 139 HG13 0.07 0.02 -0.11 -0.04 0.97 0.91 1mabB1 VAL 139 HG23 0.07 0.08 0.10 -0.04 0.95 1.15 1mabB1 VAL 140 H 0.05 0.05 -0.12 -0.55 8.24 7.67 1mabB1 VAL 140 HA 0.07 0.15 0.29 -0.75 4.13 3.89 1mabB1 VAL 140 HB 0.01 -0.05 -0.02 -0.04 2.12 2.02 1mabB1 VAL 140 HG13 -0.15 -0.01 -0.10 -0.04 0.97 0.67 1mabB1 VAL 140 HG23 0.12 -0.02 0.03 -0.04 0.95 1.04 1mabB1 ASP 141 H -0.05 0.47 -0.54 -0.55 8.40 7.73 1mabB1 ASP 141 HA -0.25 0.15 0.89 -0.75 4.63 4.66 1mabB1 ASP 141 HB2 -0.15 -0.11 -0.07 -0.04 2.71 2.33 1mabB1 ASP 141 HB3 -0.07 0.04 -0.10 -0.04 2.70 2.53 1mabB1 LEU 142 H -0.02 0.73 0.19 -0.55 8.37 8.73 1mabB1 LEU 142 HA -0.08 0.03 0.67 -0.75 4.35 4.22 1mabB1 LEU 142 HB2 -0.13 -0.16 0.05 -0.04 1.64 1.36 1mabB1 LEU 142 HB3 -0.00 0.09 0.10 -0.04 1.64 1.79 1mabB1 LEU 142 HG -0.68 0.01 -0.15 -0.04 1.64 0.78 1mabB1 LEU 142 HD13 -0.11 -0.04 -0.06 -0.04 0.93 0.68 1mabB1 LEU 142 HD23 0.09 0.03 -0.20 -0.04 0.89 0.77 1mabB1 LEU 143 H 0.08 0.09 0.10 -0.55 8.37 8.09 1mabB1 LEU 143 HA 0.15 -0.03 0.34 -0.75 4.35 4.06 1mabB1 LEU 143 HB2 0.08 -0.14 0.18 -0.04 1.64 1.73 1mabB1 LEU 143 HB3 0.08 -0.06 0.22 -0.04 1.64 1.85 1mabB1 LEU 143 HG 0.06 -0.02 -0.03 -0.04 1.64 1.61 1mabB1 LEU 143 HD13 0.06 0.01 -0.14 -0.04 0.93 0.83 1mabB1 LEU 143 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.87 1mabB1 ALA 144 H 0.10 0.21 -0.07 -0.55 8.40 8.09 1mabB1 ALA 144 HA 0.11 0.06 0.63 -0.75 4.34 4.38 1mabB1 ALA 144 HB3 0.12 0.05 0.15 -0.04 1.41 1.69 1mabB1 PRO 145 HA 0.09 0.11 0.35 -0.51 4.44 4.49 1mabB1 PRO 145 HB2 0.11 0.03 0.09 -0.04 2.28 2.47 1mabB1 PRO 145 HB3 0.13 0.09 0.10 -0.04 2.02 2.30 1mabB1 PRO 145 HG2 0.10 -0.16 -0.20 -0.04 2.03 1.72 1mabB1 PRO 145 HG3 0.08 -0.02 -0.09 -0.04 2.03 1.96 1mabB1 PRO 145 HD2 0.10 -0.06 0.22 -0.04 3.68 3.89 1mabB1 PRO 145 HD3 0.13 0.54 -0.00 -0.04 3.65 4.27 1mabB1 TYR 146 H 0.18 0.01 0.18 -0.55 8.29 8.11 1mabB1 TYR 146 HA -0.00 0.31 0.85 -0.75 4.56 4.96 1mabB1 TYR 146 HB2 -0.01 0.05 0.18 -0.04 3.06 3.24 1mabB1 TYR 146 HB3 -0.02 -0.14 0.23 -0.04 2.98 3.01 1mabB1 TYR 146 HD2 -0.02 0.01 -0.64 -0.04 7.15 6.47 1mabB1 TYR 146 HE2 -0.02 -0.00 0.01 -0.04 6.85 6.80 1mabB1 ALA 147 H 0.11 0.27 0.19 -0.55 8.40 8.43 1mabB1 ALA 147 HA 0.05 -0.12 0.37 -0.75 4.34 3.89 1mabB1 ALA 147 HB3 0.02 0.07 -0.08 -0.04 1.41 1.39 1mabB1 LYS 148 H 0.02 0.75 0.18 -0.55 8.42 8.81 1mabB1 LYS 148 HA 0.01 0.02 0.43 -0.75 4.32 4.03 1mabB1 LYS 148 HB2 0.01 0.15 0.24 -0.04 1.87 2.23 1mabB1 LYS 148 HB3 0.01 -0.05 0.02 -0.04 1.79 1.74 1mabB1 LYS 148 HG2 0.02 -0.07 0.05 -0.04 1.46 1.42 1mabB1 LYS 148 HG3 0.03 -0.04 0.08 -0.04 1.46 1.49 1mabB1 LYS 148 HD2 0.03 -0.09 -0.08 -0.04 1.69 1.51 1mabB1 LYS 148 HD3 0.03 0.34 -0.17 -0.04 1.68 1.84 1mabB1 LYS 148 HE2 0.06 -0.02 0.04 -0.04 2.99 3.03 1mabB1 LYS 148 HE3 0.05 -0.06 0.07 -0.04 2.99 3.01 1mabB1 GLY 149 H -0.01 0.08 0.08 -0.55 8.43 8.04 1mabB1 GLY 149 HA2 -0.02 0.11 0.07 -0.51 4.01 3.66 1mabB1 GLY 149 HA3 -0.02 -0.08 0.31 -0.51 4.01 3.72 1mabB1 GLY 150 H -0.03 0.15 -0.82 -0.55 8.43 7.18 1mabB1 GLY 150 HA2 -0.04 0.03 0.37 -0.51 4.01 3.86 1mabB1 GLY 150 HA3 -0.06 0.02 0.26 -0.51 4.01 3.72 1mabB1 LYS 151 H -0.11 0.24 0.15 -0.55 8.42 8.14 1mabB1 LYS 151 HA -0.14 0.20 0.78 -0.75 4.32 4.40 1mabB1 LYS 151 HB2 -0.04 -0.38 0.32 -0.04 1.87 1.73 1mabB1 LYS 151 HB3 -0.06 0.01 0.06 -0.04 1.79 1.76 1mabB1 LYS 151 HG2 -0.06 0.17 0.05 -0.04 1.46 1.58 1mabB1 LYS 151 HG3 -0.03 -0.04 -0.21 -0.04 1.46 1.14 1mabB1 LYS 151 HD2 0.05 0.37 0.14 -0.04 1.69 2.20 1mabB1 LYS 151 HD3 0.01 -0.16 0.03 -0.04 1.68 1.51 1mabB1 LYS 151 HE2 -0.01 0.27 0.07 -0.04 2.99 3.29 1mabB1 LYS 151 HE3 0.02 -0.09 0.01 -0.04 2.99 2.89 1mabB1 ILE 152 H -0.25 0.22 0.14 -0.55 8.25 7.80 1mabB1 ILE 152 HA -0.42 0.28 0.62 -0.75 4.18 3.90 1mabB1 ILE 152 HB -0.28 -0.18 0.16 -0.04 1.89 1.54 1mabB1 ILE 152 HG12 -0.35 0.22 0.10 -0.04 1.49 1.42 1mabB1 ILE 152 HG13 -0.45 -0.03 0.02 -0.04 1.21 0.70 1mabB1 ILE 152 HG23 -0.28 -0.01 -0.02 -0.04 0.93 0.59 1mabB1 ILE 152 HD13 -1.07 -0.02 -0.24 -0.04 0.88 -0.49 1mabB1 GLY 153 H -0.25 0.34 0.02 -0.55 8.43 7.99 1mabB1 GLY 153 HA2 -0.31 -0.03 0.32 -0.51 4.01 3.48 1mabB1 GLY 153 HA3 -0.37 0.10 0.30 -0.51 4.01 3.52 1mabB1 LEU 154 H -0.40 0.05 0.27 -0.55 8.37 7.73 1mabB1 LEU 154 HA -0.28 0.28 0.94 -0.75 4.35 4.53 1mabB1 LEU 154 HB2 -0.10 -0.15 0.08 -0.04 1.64 1.43 1mabB1 LEU 154 HB3 -0.05 0.08 0.14 -0.04 1.64 1.76 1mabB1 LEU 154 HG -0.13 0.06 0.16 -0.04 1.64 1.68 1mabB1 LEU 154 HD13 0.03 -0.06 0.07 -0.04 0.93 0.93 1mabB1 LEU 154 HD23 -0.06 0.03 -0.33 -0.04 0.89 0.50 1mabB1 PHE 155 H -0.05 0.70 0.15 -0.55 8.34 8.58 1mabB1 PHE 155 HA -0.10 0.34 1.17 -0.75 4.62 5.27 1mabB1 PHE 155 HB2 -0.00 -0.06 0.12 -0.04 3.15 3.16 1mabB1 PHE 155 HB3 -0.09 0.01 -0.01 -0.04 3.06 2.93 1mabB1 PHE 155 HD2 -0.12 0.13 0.01 -0.04 7.28 7.26 1mabB1 PHE 155 HE2 -0.34 -0.02 -0.01 -0.04 7.38 6.97 1mabB1 PHE 155 HZ -0.44 0.04 -0.12 -0.04 7.32 6.76 1mabB1 GLY 156 H 0.07 0.44 0.21 -0.55 8.43 8.61 1mabB1 GLY 156 HA2 0.04 0.32 0.68 -0.51 4.01 4.54 1mabB1 GLY 156 HA3 0.06 -0.04 0.17 -0.51 4.01 3.68 1mabB1 GLY 157 H 0.02 0.22 0.04 -0.55 8.43 8.16 1mabB1 GLY 157 HA2 -0.31 -0.10 0.56 -0.51 4.01 3.65 1mabB1 GLY 157 HA3 -0.03 0.06 0.41 -0.51 4.01 3.95 1mabB1 ALA 158 H 0.17 0.22 0.08 -0.55 8.40 8.32 1mabB1 ALA 158 HA 0.27 0.09 0.96 -0.75 4.34 4.92 1mabB1 ALA 158 HB3 0.19 0.02 0.11 -0.04 1.41 1.68 1mabB1 GLY 159 H 0.15 0.12 0.06 -0.55 8.43 8.21 1mabB1 GLY 159 HA2 0.13 -0.08 0.38 -0.51 4.01 3.93 1mabB1 GLY 159 HA3 0.11 0.14 0.42 -0.51 4.01 4.16 1mabB1 VAL 160 H 0.16 -0.24 0.18 -0.55 8.24 7.79 1mabB1 VAL 160 HA 0.34 0.25 0.53 -0.75 4.13 4.50 1mabB1 VAL 160 HB 0.02 0.07 -0.16 -0.04 2.12 2.02 1mabB1 VAL 160 HG13 0.10 0.04 -0.29 -0.04 0.97 0.78 1mabB1 VAL 160 HG23 0.08 -0.03 -0.33 -0.04 0.95 0.63 1mabB1 GLY 161 H 0.16 0.08 0.23 -0.55 8.43 8.35 1mabB1 GLY 161 HA2 0.23 0.10 0.31 -0.51 4.01 4.14 1mabB1 GLY 161 HA3 0.13 0.16 0.38 -0.51 4.01 4.17 1mabB1 LYS 162 H 0.09 0.28 0.09 -0.55 8.42 8.33 1mabB1 LYS 162 HA 0.03 0.15 0.37 -0.75 4.32 4.12 1mabB1 LYS 162 HB2 0.09 0.05 0.62 -0.04 1.87 2.60 1mabB1 LYS 162 HB3 0.04 -0.01 0.20 -0.04 1.79 1.99 1mabB1 LYS 162 HG2 0.01 0.01 -0.16 -0.04 1.46 1.28 1mabB1 LYS 162 HG3 0.08 0.01 -0.37 -0.04 1.46 1.14 1mabB1 LYS 162 HD2 0.00 -0.12 -0.11 -0.04 1.69 1.42 1mabB1 LYS 162 HD3 0.07 0.24 -0.06 -0.04 1.68 1.89 1mabB1 LYS 162 HE2 0.07 -0.11 0.06 -0.04 2.99 2.97 1mabB1 LYS 162 HE3 0.13 -0.07 -0.03 -0.04 2.99 2.98 1mabB1 THR 163 H 0.10 0.22 0.11 -0.55 8.28 8.16 1mabB1 THR 163 HA 0.13 0.09 0.25 -0.75 4.39 4.11 1mabB1 THR 163 HB 0.12 -0.01 0.10 -0.04 4.32 4.49 1mabB1 THR 163 HG23 0.14 0.02 -0.10 -0.04 1.22 1.25 1mabB1 VAL 164 H 0.15 0.10 -0.33 -0.55 8.24 7.61 1mabB1 VAL 164 HA 0.15 0.11 0.29 -0.75 4.13 3.92 1mabB1 VAL 164 HB 0.23 -0.12 -0.05 -0.04 2.12 2.14 1mabB1 VAL 164 HG13 0.37 0.05 -0.25 -0.04 0.97 1.10 1mabB1 VAL 164 HG23 0.18 0.03 -0.05 -0.04 0.95 1.07 1mabB1 LEU 165 H 0.17 0.00 -0.22 -0.55 8.37 7.78 1mabB1 LEU 165 HA 0.06 0.10 0.46 -0.75 4.35 4.22 1mabB1 LEU 165 HB2 0.21 0.01 0.13 -0.04 1.64 1.94 1mabB1 LEU 165 HB3 0.11 -0.07 0.13 -0.04 1.64 1.77 1mabB1 LEU 165 HG 0.09 0.05 -0.09 -0.04 1.64 1.65 1mabB1 LEU 165 HD13 0.04 -0.01 0.09 -0.04 0.93 1.01 1mabB1 LEU 165 HD23 0.13 0.02 0.02 -0.04 0.89 1.01 1mabB1 ILE 166 H 0.12 0.45 -0.35 -0.55 8.25 7.93 1mabB1 ILE 166 HA 0.23 0.11 0.46 -0.75 4.18 4.24 1mabB1 ILE 166 HB 0.12 -0.02 -0.09 -0.04 1.89 1.85 1mabB1 ILE 166 HG12 0.66 0.04 -0.03 -0.04 1.49 2.12 1mabB1 ILE 166 HG13 0.10 0.04 -0.12 -0.04 1.21 1.19 1mabB1 ILE 166 HG23 0.22 0.04 -0.15 -0.04 0.93 1.01 1mabB1 ILE 166 HD13 -0.07 -0.03 -0.28 -0.04 0.88 0.45 1mabB1 MET 167 H 0.10 0.41 -0.15 -0.55 8.47 8.28 1mabB1 MET 167 HA 0.00 0.09 0.45 -0.75 4.52 4.30 1mabB1 MET 167 HB2 0.06 0.15 0.16 -0.04 2.15 2.47 1mabB1 MET 167 HB3 0.01 -0.02 0.00 -0.04 2.03 1.98 1mabB1 MET 167 HG2 0.11 0.14 -0.02 -0.04 2.63 2.81 1mabB1 MET 167 HG3 0.05 -0.05 -0.04 -0.04 2.56 2.48 1mabB1 MET 167 HE3 0.25 -0.02 -0.12 -0.04 2.10 2.17 1mabB1 GLU 168 H -0.03 0.52 -0.00 -0.55 8.60 8.55 1mabB1 GLU 168 HA -0.25 -0.05 0.44 -0.75 4.29 3.68 1mabB1 GLU 168 HB2 -0.82 -0.02 0.08 -0.04 2.09 1.28 1mabB1 GLU 168 HB3 -0.27 -0.01 0.26 -0.04 1.99 1.92 1mabB1 GLU 168 HG2 -1.28 0.03 -0.02 -0.04 2.34 1.03 1mabB1 GLU 168 HG3 -0.42 0.08 -0.23 -0.04 2.34 1.74 1mabB1 LEU 169 H -0.00 0.70 -0.07 -0.55 8.37 8.44 1mabB1 LEU 169 HA 0.01 0.07 0.28 -0.75 4.35 3.95 1mabB1 LEU 169 HB2 0.29 0.03 0.07 -0.04 1.64 1.99 1mabB1 LEU 169 HB3 0.19 0.02 -0.03 -0.04 1.64 1.78 1mabB1 LEU 169 HG 0.06 0.10 0.12 -0.04 1.64 1.87 1mabB1 LEU 169 HD13 0.13 -0.03 -0.05 -0.04 0.93 0.94 1mabB1 LEU 169 HD23 0.10 0.01 -0.04 -0.04 0.89 0.91 1mabB1 ILE 170 H 0.07 0.21 -0.73 -0.55 8.25 7.25 1mabB1 ILE 170 HA -0.03 -0.11 0.39 -0.75 4.18 3.69 1mabB1 ILE 170 HB -0.10 -0.02 0.28 -0.04 1.89 2.02 1mabB1 ILE 170 HG12 -0.84 -0.04 0.04 -0.04 1.49 0.61 1mabB1 ILE 170 HG13 -0.91 0.20 0.07 -0.04 1.21 0.53 1mabB1 ILE 170 HG23 -0.10 -0.02 -0.16 -0.04 0.93 0.61 1mabB1 ILE 170 HD13 -0.25 -0.04 -0.07 -0.04 0.88 0.47 1mabB1 ASN 171 H -0.04 0.48 -0.22 -0.55 8.53 8.20 1mabB1 ASN 171 HA -0.02 -0.02 0.34 -0.75 4.76 4.30 1mabB1 ASN 171 HB2 -0.04 -0.08 0.14 -0.04 2.88 2.86 1mabB1 ASN 171 HB3 -0.08 0.17 0.33 -0.04 2.79 3.18 1mabB1 ASN 171 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.91 1mabB1 ASN 171 HD22 -0.05 0.03 0.06 -0.04 7.74 7.73 1mabB1 ASN 172 H -0.05 0.41 0.11 -0.55 8.53 8.45 1mabB1 ASN 172 HA -0.01 -0.06 0.29 -0.75 4.76 4.22 1mabB1 ASN 172 HB2 -0.04 -0.05 0.02 -0.04 2.88 2.77 1mabB1 ASN 172 HB3 -0.03 0.15 0.17 -0.04 2.79 3.03 1mabB1 ASN 172 HD21 -0.06 -0.12 0.08 -0.04 7.03 6.89 1mabB1 ASN 172 HD22 -0.05 0.57 0.17 -0.04 7.74 8.38 1mabB1 VAL 173 H 0.04 0.14 -1.13 -0.55 8.24 6.73 1mabB1 VAL 173 HA 0.06 0.20 0.95 -0.75 4.13 4.58 1mabB1 VAL 173 HB 0.18 0.05 0.10 -0.04 2.12 2.41 1mabB1 VAL 173 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 1mabB1 VAL 173 HG23 0.05 -0.04 -0.15 -0.04 0.95 0.76 1mabB1 ALA 174 H 0.17 0.03 0.12 -0.55 8.40 8.17 1mabB1 ALA 174 HA 0.13 -0.00 0.21 -0.75 4.34 3.92 1mabB1 ALA 174 HB3 -0.08 -0.03 0.09 -0.04 1.41 1.35 1mabB1 LYS 175 H 0.03 0.41 -0.17 -0.55 8.42 8.13 1mabB1 LYS 175 HA 0.02 -0.06 0.53 -0.75 4.32 4.06 1mabB1 LYS 175 HB2 0.02 0.10 0.18 -0.04 1.87 2.12 1mabB1 LYS 175 HB3 0.01 -0.11 0.07 -0.04 1.79 1.72 1mabB1 LYS 175 HG2 -0.01 -0.10 0.01 -0.04 1.46 1.32 1mabB1 LYS 175 HG3 -0.01 0.22 0.08 -0.04 1.46 1.71 1mabB1 LYS 175 HD2 -0.00 0.06 0.06 -0.04 1.69 1.77 1mabB1 LYS 175 HD3 -0.00 -0.05 0.03 -0.04 1.68 1.62 1mabB1 LYS 175 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.86 1mabB1 LYS 175 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1mabB1 ALA 176 H 0.05 0.41 0.09 -0.55 8.40 8.41 1mabB1 ALA 176 HA 0.05 0.07 0.92 -0.75 4.34 4.62 1mabB1 ALA 176 HB3 0.03 -0.04 0.07 -0.04 1.41 1.43 1mabB1 HIS 177 H 0.07 0.30 0.04 -0.55 8.41 8.28 1mabB1 HIS 177 HA 0.03 -0.12 0.39 -0.75 4.63 4.18 1mabB1 HIS 177 HB2 0.05 0.02 0.11 -0.04 3.26 3.41 1mabB1 HIS 177 HB3 0.06 0.03 -0.53 -0.04 3.20 2.73 1mabB1 HIS 177 HD2 0.09 0.00 -0.20 -0.04 6.97 6.81 1mabB1 HIS 177 HE1 0.02 -0.06 0.04 -0.04 7.75 7.71 1mabB1 GLY 178 H -0.20 0.01 0.13 -0.55 8.43 7.82 1mabB1 GLY 178 HA2 -0.17 0.08 0.67 -0.51 4.01 4.08 1mabB1 GLY 178 HA3 -0.19 -0.09 0.38 -0.51 4.01 3.60 1mabB1 GLY 179 H -0.16 -0.03 0.17 -0.55 8.43 7.87 1mabB1 GLY 179 HA2 -0.22 -0.05 0.35 -0.51 4.01 3.58 1mabB1 GLY 179 HA3 -0.17 0.10 0.42 -0.51 4.01 3.85 1mabB1 TYR 180 H 0.00 -0.01 -0.01 -0.55 8.29 7.72 1mabB1 TYR 180 HA -0.05 0.20 0.76 -0.75 4.56 4.71 1mabB1 TYR 180 HB2 -0.24 -0.10 0.09 -0.04 3.06 2.77 1mabB1 TYR 180 HB3 -0.22 0.03 0.34 -0.04 2.98 3.08 1mabB1 TYR 180 HD2 -1.25 0.04 -0.26 -0.04 7.15 5.64 1mabB1 TYR 180 HE2 -0.31 -0.05 -0.04 -0.04 6.85 6.40 1mabB1 SER 181 H 0.14 0.55 0.32 -0.55 8.46 8.92 1mabB1 SER 181 HA 0.22 -0.04 0.46 -0.75 4.49 4.37 1mabB1 SER 181 HB2 0.21 0.28 -0.14 -0.04 3.95 4.25 1mabB1 SER 181 HB3 0.11 -0.08 -0.24 -0.04 3.93 3.69 1mabB1 VAL 182 H 0.26 0.21 0.07 -0.55 8.24 8.23 1mabB1 VAL 182 HA 0.19 0.14 0.97 -0.75 4.13 4.68 1mabB1 VAL 182 HB 0.16 0.00 0.17 -0.04 2.12 2.40 1mabB1 VAL 182 HG13 0.12 0.02 0.02 -0.04 0.97 1.09 1mabB1 VAL 182 HG23 0.29 -0.00 -0.20 -0.04 0.95 1.00 1mabB1 PHE 183 H 0.21 0.51 0.24 -0.55 8.34 8.74 1mabB1 PHE 183 HA 0.11 0.19 0.82 -0.75 4.62 4.98 1mabB1 PHE 183 HB2 -0.03 0.05 -0.10 -0.04 3.15 3.02 1mabB1 PHE 183 HB3 -0.00 -0.01 0.12 -0.04 3.06 3.13 1mabB1 PHE 183 HD2 -0.28 0.02 -0.36 -0.04 7.28 6.62 1mabB1 PHE 183 HE2 -0.12 -0.07 -0.15 -0.04 7.38 7.00 1mabB1 PHE 183 HZ 0.02 -0.12 -0.13 -0.04 7.32 7.06 1mabB1 ALA 184 H -0.13 0.65 0.20 -0.55 8.40 8.58 1mabB1 ALA 184 HA -0.09 0.64 0.99 -0.75 4.34 5.13 1mabB1 ALA 184 HB3 -0.07 -0.04 0.03 -0.04 1.41 1.29 1mabB1 GLY 185 H -0.49 0.40 0.16 -0.55 8.43 7.94 1mabB1 GLY 185 HA2 -0.08 -0.06 0.88 -0.51 4.01 4.24 1mabB1 GLY 185 HA3 -0.12 -0.01 0.28 -0.51 4.01 3.65 1mabB1 VAL 186 H -0.03 0.57 0.26 -0.55 8.24 8.49 1mabB1 VAL 186 HA 0.01 0.31 1.11 -0.75 4.13 4.81 1mabB1 VAL 186 HB 0.03 0.27 0.23 -0.04 2.12 2.60 1mabB1 VAL 186 HG13 0.04 -0.06 0.02 -0.04 0.97 0.94 1mabB1 VAL 186 HG23 -0.03 -0.02 -0.17 -0.04 0.95 0.68 1mabB1 GLY 187 H 0.04 0.51 0.32 -0.55 8.43 8.75 1mabB1 GLY 187 HA2 0.03 -0.00 0.43 -0.51 4.01 3.96 1mabB1 GLY 187 HA3 0.03 0.03 0.50 -0.51 4.01 4.06 1mabB1 GLU 188 H 0.05 0.57 0.32 -0.55 8.60 8.98 1mabB1 GLU 188 HA 0.03 -0.03 0.26 -0.75 4.29 3.79 1mabB1 GLU 188 HB2 0.07 0.19 0.11 -0.04 2.09 2.42 1mabB1 GLU 188 HB3 0.10 -0.02 0.06 -0.04 1.99 2.09 1mabB1 GLU 188 HG2 0.06 -0.03 0.07 -0.04 2.34 2.40 1mabB1 GLU 188 HG3 0.04 -0.09 0.14 -0.04 2.34 2.39 1mabB1 ARG 189 H 0.06 0.07 0.15 -0.55 8.46 8.19 1mabB1 ARG 189 HA 0.05 0.07 0.43 -0.75 4.34 4.14 1mabB1 ARG 189 HB2 0.07 -0.05 0.08 -0.04 1.90 1.96 1mabB1 ARG 189 HB3 0.05 -0.16 0.12 -0.04 1.80 1.77 1mabB1 ARG 189 HG2 0.05 0.07 0.08 -0.04 1.67 1.83 1mabB1 ARG 189 HG3 0.04 0.07 0.12 -0.04 1.67 1.86 1mabB1 ARG 189 HD2 0.05 -0.10 0.19 -0.04 3.22 3.31 1mabB1 ARG 189 HD3 0.07 -0.00 0.09 -0.04 3.22 3.33 1mabB1 THR 190 H 0.05 0.14 0.22 -0.55 8.28 8.14 1mabB1 THR 190 HA 0.06 0.20 0.53 -0.75 4.39 4.42 1mabB1 THR 190 HB 0.03 -0.03 0.14 -0.04 4.32 4.41 1mabB1 THR 190 HG23 -0.00 0.03 -0.13 -0.04 1.22 1.08 1mabB1 ARG 191 H 0.04 0.01 0.00 -0.55 8.46 7.96 1mabB1 ARG 191 HA 0.02 0.15 0.39 -0.75 4.34 4.15 1mabB1 ARG 191 HB2 0.03 0.07 0.12 -0.04 1.90 2.08 1mabB1 ARG 191 HB3 0.04 -0.13 0.14 -0.04 1.80 1.81 1mabB1 ARG 191 HG2 0.02 -0.01 -0.29 -0.04 1.67 1.35 1mabB1 ARG 191 HG3 0.02 0.08 -0.01 -0.04 1.67 1.72 1mabB1 ARG 191 HD2 0.03 0.09 -0.05 -0.04 3.22 3.25 1mabB1 ARG 191 HD3 0.03 0.04 0.00 -0.04 3.22 3.25 1mabB1 GLU 192 H 0.05 0.07 -0.13 -0.55 8.60 8.04 1mabB1 GLU 192 HA 0.04 0.07 0.34 -0.75 4.29 3.97 1mabB1 GLU 192 HB2 0.09 0.08 -0.07 -0.04 2.09 2.15 1mabB1 GLU 192 HB3 0.07 0.02 0.05 -0.04 1.99 2.10 1mabB1 GLU 192 HG2 0.08 -0.16 0.00 -0.04 2.34 2.23 1mabB1 GLU 192 HG3 0.11 0.13 -0.15 -0.04 2.34 2.40 1mabB1 GLY 193 H 0.08 0.12 -0.67 -0.55 8.43 7.41 1mabB1 GLY 193 HA2 0.09 0.04 0.22 -0.51 4.01 3.85 1mabB1 GLY 193 HA3 -0.02 0.06 0.17 -0.51 4.01 3.71 1mabB1 ASN 194 H -0.02 0.44 -0.26 -0.55 8.53 8.15 1mabB1 ASN 194 HA 0.00 0.09 0.60 -0.75 4.76 4.70 1mabB1 ASN 194 HB2 0.03 -0.02 0.07 -0.04 2.88 2.92 1mabB1 ASN 194 HB3 0.02 0.09 0.23 -0.04 2.79 3.09 1mabB1 ASN 194 HD21 0.05 -0.02 -0.12 -0.04 7.03 6.90 1mabB1 ASN 194 HD22 0.04 -0.01 0.02 -0.04 7.74 7.75 1mabB1 ASP 195 H 0.03 0.54 0.08 -0.55 8.40 8.50 1mabB1 ASP 195 HA 0.08 0.03 0.43 -0.75 4.63 4.41 1mabB1 ASP 195 HB2 0.02 -0.01 0.14 -0.04 2.71 2.82 1mabB1 ASP 195 HB3 0.01 0.02 0.01 -0.04 2.70 2.70 1mabB1 LEU 196 H -0.02 0.64 -0.08 -0.55 8.37 8.37 1mabB1 LEU 196 HA -0.06 -0.03 0.14 -0.75 4.35 3.64 1mabB1 LEU 196 HB2 -0.12 0.04 0.02 -0.04 1.64 1.53 1mabB1 LEU 196 HB3 -0.15 0.09 -0.08 -0.04 1.64 1.46 1mabB1 LEU 196 HG -0.26 0.04 -0.17 -0.04 1.64 1.20 1mabB1 LEU 196 HD13 -0.17 -0.02 -0.06 -0.04 0.93 0.64 1mabB1 LEU 196 HD23 -1.04 -0.01 -0.14 -0.04 0.89 -0.34 1mabB1 TYR 197 H 0.02 0.20 -0.78 -0.55 8.29 7.18 1mabB1 TYR 197 HA -0.17 0.04 0.38 -0.75 4.56 4.05 1mabB1 TYR 197 HB2 -0.25 0.10 0.18 -0.04 3.06 3.06 1mabB1 TYR 197 HB3 -0.31 0.15 0.27 -0.04 2.98 3.04 1mabB1 TYR 197 HD2 -0.23 -0.02 -0.00 -0.04 7.15 6.86 1mabB1 TYR 197 HE2 -0.13 0.05 -0.03 -0.04 6.85 6.69 1mabB1 HIS 198 H -0.06 0.57 0.15 -0.55 8.41 8.52 1mabB1 HIS 198 HA -0.21 -0.01 0.24 -0.75 4.63 3.89 1mabB1 HIS 198 HB2 -0.07 0.05 0.21 -0.04 3.26 3.41 1mabB1 HIS 198 HB3 -0.09 -0.06 0.05 -0.04 3.20 3.05 1mabB1 HIS 198 HD2 -0.21 -0.02 0.02 -0.04 6.97 6.72 1mabB1 HIS 198 HE1 -0.09 -0.02 -0.01 -0.04 7.75 7.58 1mabB1 GLU 199 H 0.02 0.80 -0.29 -0.55 8.60 8.59 1mabB1 GLU 199 HA -0.00 -0.01 0.36 -0.75 4.29 3.89 1mabB1 GLU 199 HB2 -0.02 0.09 -0.07 -0.04 2.09 2.05 1mabB1 GLU 199 HB3 -0.02 -0.01 -0.03 -0.04 1.99 1.90 1mabB1 GLU 199 HG2 0.00 -0.03 -0.08 -0.04 2.34 2.19 1mabB1 GLU 199 HG3 0.00 -0.03 -0.34 -0.04 2.34 1.93 1mabB1 MET 200 H -0.01 0.57 -0.32 -0.55 8.47 8.17 1mabB1 MET 200 HA -0.02 -0.02 0.29 -0.75 4.52 4.02 1mabB1 MET 200 HB2 0.02 0.27 0.24 -0.04 2.15 2.64 1mabB1 MET 200 HB3 0.01 -0.12 0.03 -0.04 2.03 1.91 1mabB1 MET 200 HG2 -0.04 -0.06 -0.05 -0.04 2.63 2.43 1mabB1 MET 200 HG3 -0.07 0.09 -0.01 -0.04 2.56 2.53 1mabB1 MET 200 HE3 -0.13 -0.02 -0.14 -0.04 2.10 1.77 1mabB1 ILE 201 H -0.04 0.28 -0.80 -0.55 8.25 7.15 1mabB1 ILE 201 HA -0.04 0.41 0.83 -0.75 4.18 4.63 1mabB1 ILE 201 HB -0.06 0.11 0.20 -0.04 1.89 2.09 1mabB1 ILE 201 HG12 -0.22 0.18 -0.28 -0.04 1.49 1.13 1mabB1 ILE 201 HG13 -0.47 -0.10 -0.13 -0.04 1.21 0.47 1mabB1 ILE 201 HG23 -0.06 -0.04 -0.09 -0.04 0.93 0.71 1mabB1 ILE 201 HD13 -0.12 0.02 -0.15 -0.04 0.88 0.59 1mabB1 GLU 202 H -0.01 0.66 0.22 -0.55 8.60 8.92 1mabB1 GLU 202 HA -0.02 -0.03 0.36 -0.75 4.29 3.85 1mabB1 GLU 202 HB2 -0.01 0.00 0.16 -0.04 2.09 2.20 1mabB1 GLU 202 HB3 -0.01 0.07 0.14 -0.04 1.99 2.15 1mabB1 GLU 202 HG2 -0.02 -0.02 -0.02 -0.04 2.34 2.24 1mabB1 GLU 202 HG3 -0.02 0.01 0.07 -0.04 2.34 2.36 1mabB1 SER 203 H -0.02 0.41 -0.36 -0.55 8.46 7.94 1mabB1 SER 203 HA -0.01 0.20 0.97 -0.75 4.49 4.88 1mabB1 SER 203 HB2 -0.02 0.14 0.06 -0.04 3.95 4.09 1mabB1 SER 203 HB3 -0.01 -0.03 0.17 -0.04 3.93 4.02 1mabB1 GLY 204 H -0.02 0.64 -0.36 -0.55 8.43 8.15 1mabB1 GLY 204 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 1mabB1 GLY 204 HA3 -0.01 0.06 0.39 -0.51 4.01 3.94 1mabB1 VAL 205 H -0.01 0.32 -0.40 -0.55 8.24 7.60 1mabB1 VAL 205 HA -0.01 0.03 0.41 -0.75 4.13 3.81 1mabB1 VAL 205 HB -0.02 -0.02 0.03 -0.04 2.12 2.08 1mabB1 VAL 205 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 1mabB1 VAL 205 HG23 -0.01 0.04 0.02 -0.04 0.95 0.96 1mabB1 ILE 206 H -0.01 0.80 -0.26 -0.55 8.25 8.23 1mabB1 ILE 206 HA -0.00 -0.01 0.79 -0.75 4.18 4.20 1mabB1 ILE 206 HB 0.03 0.08 -0.22 -0.04 1.89 1.74 1mabB1 ILE 206 HG12 0.01 -0.02 -0.09 -0.04 1.49 1.35 1mabB1 ILE 206 HG13 0.01 -0.06 -0.15 -0.04 1.21 0.98 1mabB1 ILE 206 HG23 0.13 -0.03 -0.12 -0.04 0.93 0.87 1mabB1 ILE 206 HD13 0.09 0.01 -0.10 -0.04 0.88 0.85 1mabB1 ASN 207 H -0.01 0.19 0.02 -0.55 8.53 8.17 1mabB1 ASN 207 HA -0.02 0.10 0.79 -0.75 4.76 4.88 1mabB1 ASN 207 HB2 -0.02 0.17 0.08 -0.04 2.88 3.08 1mabB1 ASN 207 HB3 -0.02 0.01 -0.03 -0.04 2.79 2.71 1mabB1 ASN 207 HD21 -0.01 -0.46 0.10 -0.04 7.03 6.61 1mabB1 ASN 207 HD22 -0.01 0.19 0.08 -0.04 7.74 7.96 1mabB1 LEU 208 H -0.02 0.16 0.05 -0.55 8.37 8.01 1mabB1 LEU 208 HA 0.00 0.21 0.58 -0.75 4.35 4.39 1mabB1 LEU 208 HB2 -0.02 -0.05 0.02 -0.04 1.64 1.56 1mabB1 LEU 208 HB3 -0.01 0.04 0.07 -0.04 1.64 1.70 1mabB1 LEU 208 HG -0.04 -0.01 -0.10 -0.04 1.64 1.45 1mabB1 LEU 208 HD13 -0.09 -0.01 -0.03 -0.04 0.93 0.76 1mabB1 LEU 208 HD23 0.04 0.03 -0.11 -0.04 0.89 0.81 1mabB1 LYS 209 H -0.01 -0.07 -0.20 -0.55 8.42 7.59 1mabB1 LYS 209 HA -0.01 0.26 0.82 -0.75 4.32 4.64 1mabB1 LYS 209 HB2 -0.01 -0.13 0.17 -0.04 1.87 1.86 1mabB1 LYS 209 HB3 -0.01 0.04 0.03 -0.04 1.79 1.82 1mabB1 LYS 209 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.33 1mabB1 LYS 209 HG3 -0.01 0.01 0.00 -0.04 1.46 1.42 1mabB1 LYS 209 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1mabB1 LYS 209 HD3 -0.01 0.14 -0.10 -0.04 1.68 1.67 1mabB1 LYS 209 HE2 -0.01 0.04 -0.10 -0.04 2.99 2.87 1mabB1 LYS 209 HE3 -0.01 -0.09 -0.35 -0.04 2.99 2.50 1mabB1 ASP 210 H -0.01 0.01 0.03 -0.55 8.40 7.88 1mabB1 ASP 210 HA -0.01 0.07 0.23 -0.75 4.63 4.18 1mabB1 ASP 210 HB2 -0.01 -0.01 0.13 -0.04 2.71 2.78 1mabB1 ASP 210 HB3 -0.01 -0.26 0.14 -0.04 2.70 2.53 1mabB1 ALA 211 H -0.01 -0.01 -0.02 -0.55 8.40 7.81 1mabB1 ALA 211 HA -0.02 0.13 0.23 -0.75 4.34 3.93 1mabB1 ALA 211 HB3 -0.00 0.08 0.20 -0.04 1.41 1.64 1mabB1 THR 212 H -0.02 0.14 0.04 -0.55 8.28 7.89 1mabB1 THR 212 HA -0.02 0.27 0.89 -0.75 4.39 4.78 1mabB1 THR 212 HB -0.02 0.08 0.17 -0.04 4.32 4.52 1mabB1 THR 212 HG23 -0.01 0.02 0.05 -0.04 1.22 1.25 1mabB1 SER 213 H -0.07 0.13 -0.25 -0.55 8.46 7.73 1mabB1 SER 213 HA -0.07 0.44 1.07 -0.75 4.49 5.18 1mabB1 SER 213 HB2 -0.07 0.01 0.01 -0.04 3.95 3.86 1mabB1 SER 213 HB3 -0.08 0.02 0.04 -0.04 3.93 3.87 1mabB1 LYS 214 H -0.09 0.31 0.28 -0.55 8.42 8.37 1mabB1 LYS 214 HA -0.50 0.12 0.72 -0.75 4.32 3.91 1mabB1 LYS 214 HB2 0.01 0.04 -0.04 -0.04 1.87 1.84 1mabB1 LYS 214 HB3 0.01 0.08 0.09 -0.04 1.79 1.92 1mabB1 LYS 214 HG2 -0.03 -0.00 0.21 -0.04 1.46 1.60 1mabB1 LYS 214 HG3 0.01 0.13 0.08 -0.04 1.46 1.64 1mabB1 LYS 214 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.55 1mabB1 LYS 214 HD3 -0.06 -0.19 -0.33 -0.04 1.68 1.06 1mabB1 LYS 214 HE2 -0.02 0.08 0.11 -0.04 2.99 3.12 1mabB1 LYS 214 HE3 -0.00 0.01 0.05 -0.04 2.99 3.01 1mabB1 VAL 215 H -0.08 0.08 0.09 -0.55 8.24 7.77 1mabB1 VAL 215 HA 0.02 0.49 0.93 -0.75 4.13 4.81 1mabB1 VAL 215 HB 0.05 -0.05 -0.11 -0.04 2.12 1.97 1mabB1 VAL 215 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 1mabB1 VAL 215 HG23 -0.01 -0.01 -0.26 -0.04 0.95 0.63 1mabB1 ALA 216 H 0.10 0.29 0.30 -0.55 8.40 8.54 1mabB1 ALA 216 HA 0.05 0.13 0.77 -0.75 4.34 4.53 1mabB1 ALA 216 HB3 0.19 0.01 0.06 -0.04 1.41 1.64 1mabB1 LEU 217 H 0.03 0.62 0.18 -0.55 8.37 8.65 1mabB1 LEU 217 HA 0.14 0.28 1.29 -0.75 4.35 5.30 1mabB1 LEU 217 HB2 -0.06 0.05 0.16 -0.04 1.64 1.76 1mabB1 LEU 217 HB3 0.20 -0.07 -0.01 -0.04 1.64 1.72 1mabB1 LEU 217 HG -0.07 0.07 -0.26 -0.04 1.64 1.33 1mabB1 LEU 217 HD13 -0.21 -0.02 -0.12 -0.04 0.93 0.54 1mabB1 LEU 217 HD23 0.05 0.04 -0.24 -0.04 0.89 0.69 1mabB1 VAL 218 H 0.09 0.34 0.15 -0.55 8.24 8.27 1mabB1 VAL 218 HA 0.09 0.24 1.05 -0.75 4.13 4.76 1mabB1 VAL 218 HB 0.02 -0.07 0.08 -0.04 2.12 2.10 1mabB1 VAL 218 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.69 1mabB1 VAL 218 HG23 0.03 0.02 -0.26 -0.04 0.95 0.70 1mabB1 TYR 219 H 0.18 0.85 0.43 -0.55 8.29 9.20 1mabB1 TYR 219 HA 0.06 0.17 0.98 -0.75 4.56 5.02 1mabB1 TYR 219 HB2 -0.02 0.06 0.00 -0.04 3.06 3.07 1mabB1 TYR 219 HB3 0.01 -0.10 -0.10 -0.04 2.98 2.75 1mabB1 TYR 219 HD2 0.00 -0.01 -0.31 -0.04 7.15 6.79 1mabB1 TYR 219 HE2 -0.06 -0.01 -0.09 -0.04 6.85 6.65 1mabB1 GLY 220 H 0.09 0.43 0.05 -0.55 8.43 8.46 1mabB1 GLY 220 HA2 0.07 0.01 0.60 -0.51 4.01 4.18 1mabB1 GLY 220 HA3 0.05 0.04 0.34 -0.51 4.01 3.93 1mabB1 GLN 221 H 0.08 0.12 0.08 -0.55 8.47 8.20 1mabB1 GLN 221 HA 0.06 0.07 1.14 -0.75 4.36 4.87 1mabB1 GLN 221 HB2 0.10 -0.13 -0.01 -0.04 2.15 2.06 1mabB1 GLN 221 HB3 0.08 0.31 0.22 -0.04 2.02 2.59 1mabB1 GLN 221 HG2 0.11 -0.04 -0.66 -0.04 2.40 1.78 1mabB1 GLN 221 HG3 0.20 -0.23 -0.46 -0.04 2.39 1.85 1mabB1 GLN 221 HE21 0.41 -0.01 -0.13 -0.04 6.97 7.20 1mabB1 GLN 221 HE22 0.21 -0.12 -0.26 -0.04 7.69 7.48 1mabB1 MET 222 H 0.05 0.87 0.32 -0.55 8.47 9.16 1mabB1 MET 222 HA 0.02 0.06 0.40 -0.75 4.52 4.25 1mabB1 MET 222 HB2 0.03 -0.10 0.12 -0.04 2.15 2.16 1mabB1 MET 222 HB3 0.02 0.00 -0.04 -0.04 2.03 1.97 1mabB1 MET 222 HG2 0.01 -0.03 -0.02 -0.04 2.63 2.55 1mabB1 MET 222 HG3 0.03 0.51 -0.05 -0.04 2.56 3.00 1mabB1 MET 222 HE3 -0.00 -0.04 -0.16 -0.04 2.10 1.86 1mabB1 ASN 223 H 0.03 0.03 -0.05 -0.55 8.53 8.00 1mabB1 ASN 223 HA 0.01 0.07 0.40 -0.75 4.76 4.48 1mabB1 ASN 223 HB2 0.01 0.02 0.17 -0.04 2.88 3.04 1mabB1 ASN 223 HB3 0.02 -0.08 0.13 -0.04 2.79 2.81 1mabB1 ASN 223 HD21 0.02 0.02 -0.06 -0.04 7.03 6.98 1mabB1 ASN 223 HD22 0.02 -0.08 -0.00 -0.04 7.74 7.64 1mabB1 GLU 224 H 0.02 0.25 -0.76 -0.55 8.60 7.56 1mabB1 GLU 224 HA 0.01 0.09 0.85 -0.75 4.29 4.48 1mabB1 GLU 224 HB2 0.02 0.19 0.10 -0.04 2.09 2.35 1mabB1 GLU 224 HB3 0.02 -0.00 0.14 -0.04 1.99 2.11 1mabB1 GLU 224 HG2 0.02 0.01 -0.09 -0.04 2.34 2.24 1mabB1 GLU 224 HG3 0.03 -0.14 -0.20 -0.04 2.34 1.98 1mabB1 PRO 225 HA -0.00 0.17 0.59 -0.51 4.44 4.69 1mabB1 PRO 225 HB2 0.00 0.03 -0.05 -0.04 2.28 2.23 1mabB1 PRO 225 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 1mabB1 PRO 225 HG2 0.00 0.05 -0.45 -0.04 2.03 1.60 1mabB1 PRO 225 HG3 0.00 0.02 -0.09 -0.04 2.03 1.92 1mabB1 PRO 225 HD2 0.01 0.16 0.06 -0.04 3.68 3.86 1mabB1 PRO 225 HD3 0.01 0.09 0.17 -0.04 3.65 3.88 1mabB1 PRO 226 HA -0.02 0.04 0.52 -0.51 4.44 4.47 1mabB1 PRO 226 HB2 -0.05 0.15 -0.01 -0.04 2.28 2.33 1mabB1 PRO 226 HB3 -0.05 0.03 0.04 -0.04 2.02 1.99 1mabB1 PRO 226 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 1mabB1 PRO 226 HG3 -0.03 0.14 0.02 -0.04 2.03 2.11 1mabB1 PRO 226 HD2 -0.01 0.07 0.25 -0.04 3.68 3.95 1mabB1 PRO 226 HD3 -0.02 0.18 0.13 -0.04 3.65 3.90 1mabB1 GLY 227 H -0.01 0.24 -0.13 -0.55 8.43 7.98 1mabB1 GLY 227 HA2 0.00 0.06 0.27 -0.51 4.01 3.83 1mabB1 GLY 227 HA3 0.01 0.24 0.11 -0.51 4.01 3.86 1mabB1 ALA 228 H 0.01 0.15 -0.79 -0.55 8.40 7.22 1mabB1 ALA 228 HA 0.02 0.22 0.91 -0.75 4.34 4.73 1mabB1 ALA 228 HB3 0.02 0.10 0.07 -0.04 1.41 1.56 1mabB1 ARG 229 H 0.01 0.27 0.01 -0.55 8.46 8.20 1mabB1 ARG 229 HA 0.03 0.10 0.45 -0.75 4.34 4.16 1mabB1 ARG 229 HB2 -0.00 0.05 0.11 -0.04 1.90 2.02 1mabB1 ARG 229 HB3 0.01 -0.01 0.01 -0.04 1.80 1.76 1mabB1 ARG 229 HG2 0.02 -0.23 0.13 -0.04 1.67 1.55 1mabB1 ARG 229 HG3 0.02 0.05 -0.20 -0.04 1.67 1.50 1mabB1 ARG 229 HD2 -0.00 -0.10 -0.04 -0.04 3.22 3.04 1mabB1 ARG 229 HD3 0.01 -0.03 -0.34 -0.04 3.22 2.81 1mabB1 ALA 230 H 0.03 0.34 -0.42 -0.55 8.40 7.80 1mabB1 ALA 230 HA 0.13 0.03 0.41 -0.75 4.34 4.16 1mabB1 ALA 230 HB3 0.03 0.03 -0.05 -0.04 1.41 1.38 1mabB1 ARG 231 H 0.06 0.21 -0.28 -0.55 8.46 7.89 1mabB1 ARG 231 HA 0.07 0.22 0.77 -0.75 4.34 4.65 1mabB1 ARG 231 HB2 -0.00 0.06 0.02 -0.04 1.90 1.94 1mabB1 ARG 231 HB3 -0.04 -0.00 0.09 -0.04 1.80 1.81 1mabB1 ARG 231 HG2 0.04 0.32 0.16 -0.04 1.67 2.16 1mabB1 ARG 231 HG3 0.03 -0.01 0.06 -0.04 1.67 1.71 1mabB1 ARG 231 HD2 0.16 0.06 -0.38 -0.04 3.22 3.02 1mabB1 ARG 231 HD3 0.10 -0.14 -0.22 -0.04 3.22 2.93 1mabB1 VAL 232 H 0.03 0.55 -0.10 -0.55 8.24 8.17 1mabB1 VAL 232 HA -0.00 0.01 0.31 -0.75 4.13 3.69 1mabB1 VAL 232 HB 0.02 -0.02 0.06 -0.04 2.12 2.14 1mabB1 VAL 232 HG13 0.02 0.06 0.18 -0.04 0.97 1.19 1mabB1 VAL 232 HG23 -0.01 -0.01 -0.33 -0.04 0.95 0.56 1mabB1 ALA 233 H 0.01 0.26 -0.29 -0.55 8.40 7.83 1mabB1 ALA 233 HA -0.06 0.01 0.12 -0.75 4.34 3.66 1mabB1 ALA 233 HB3 -0.05 0.03 0.00 -0.04 1.41 1.36 1mabB1 LEU 234 H -0.06 0.15 -0.87 -0.55 8.37 7.04 1mabB1 LEU 234 HA -0.14 0.09 0.48 -0.75 4.35 4.03 1mabB1 LEU 234 HB2 -0.08 0.24 0.24 -0.04 1.64 2.00 1mabB1 LEU 234 HB3 -0.13 0.09 0.08 -0.04 1.64 1.65 1mabB1 LEU 234 HG -0.07 0.07 0.09 -0.04 1.64 1.69 1mabB1 LEU 234 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.91 1mabB1 LEU 234 HD23 -0.29 0.00 -0.02 -0.04 0.89 0.54 1mabB1 THR 235 H -0.05 0.57 0.07 -0.55 8.28 8.32 1mabB1 THR 235 HA -0.05 0.06 0.33 -0.75 4.39 3.97 1mabB1 THR 235 HB -0.02 -0.02 -0.11 -0.04 4.32 4.13 1mabB1 THR 235 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.02 1mabB1 GLY 236 H -0.04 0.62 -0.12 -0.55 8.43 8.35 1mabB1 GLY 236 HA2 0.00 0.03 0.32 -0.51 4.01 3.85 1mabB1 GLY 236 HA3 -0.02 0.01 0.22 -0.51 4.01 3.70 1mabB1 LEU 237 H -0.05 0.18 -1.24 -0.55 8.37 6.71 1mabB1 LEU 237 HA -0.03 0.05 0.78 -0.75 4.35 4.40 1mabB1 LEU 237 HB2 -0.08 0.10 0.04 -0.04 1.64 1.66 1mabB1 LEU 237 HB3 -0.08 0.33 0.26 -0.04 1.64 2.11 1mabB1 LEU 237 HG -0.05 -0.07 -0.04 -0.04 1.64 1.44 1mabB1 LEU 237 HD13 -0.12 -0.01 -0.07 -0.04 0.93 0.69 1mabB1 LEU 237 HD23 -0.05 -0.01 -0.18 -0.04 0.89 0.61 1mabB1 THR 238 H -0.05 0.33 0.28 -0.55 8.28 8.29 1mabB1 THR 238 HA -0.03 0.05 0.31 -0.75 4.39 3.96 1mabB1 THR 238 HB -0.05 -0.01 -0.02 -0.04 4.32 4.20 1mabB1 THR 238 HG23 -0.02 -0.02 -0.14 -0.04 1.22 0.99 1mabB1 VAL 239 H -0.04 0.27 -0.58 -0.55 8.24 7.34 1mabB1 VAL 239 HA -0.19 0.05 0.44 -0.75 4.13 3.67 1mabB1 VAL 239 HB -0.00 -0.02 -0.00 -0.04 2.12 2.06 1mabB1 VAL 239 HG13 0.07 -0.01 -0.23 -0.04 0.97 0.76 1mabB1 VAL 239 HG23 -0.06 -0.01 -0.13 -0.04 0.95 0.71 1mabB1 ALA 240 H 0.03 0.25 -0.23 -0.55 8.40 7.90 1mabB1 ALA 240 HA 0.25 0.02 0.30 -0.75 4.34 4.16 1mabB1 ALA 240 HB3 0.07 0.02 0.06 -0.04 1.41 1.52 1mabB1 GLU 241 H 0.01 0.45 -0.44 -0.55 8.60 8.07 1mabB1 GLU 241 HA 0.03 0.06 0.29 -0.75 4.29 3.92 1mabB1 GLU 241 HB2 0.01 0.09 0.04 -0.04 2.09 2.19 1mabB1 GLU 241 HB3 0.02 -0.07 -0.06 -0.04 1.99 1.84 1mabB1 GLU 241 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 1mabB1 GLU 241 HG3 -0.01 0.26 -0.03 -0.04 2.34 2.52 1mabB1 TYR 242 H 0.05 0.40 -0.09 -0.55 8.29 8.10 1mabB1 TYR 242 HA -0.05 -0.14 0.25 -0.75 4.56 3.87 1mabB1 TYR 242 HB2 -0.11 0.01 0.06 -0.04 3.06 2.97 1mabB1 TYR 242 HB3 -0.28 0.12 -0.02 -0.04 2.98 2.76 1mabB1 TYR 242 HD2 -0.12 0.04 -0.40 -0.04 7.15 6.64 1mabB1 TYR 242 HE2 0.03 -0.03 -0.14 -0.04 6.85 6.68 1mabB1 PHE 243 H 0.05 0.31 -0.78 -0.55 8.34 7.37 1mabB1 PHE 243 HA 0.13 0.01 0.43 -0.75 4.62 4.44 1mabB1 PHE 243 HB2 0.12 0.20 0.05 -0.04 3.15 3.47 1mabB1 PHE 243 HB3 0.04 -0.08 -0.06 -0.04 3.06 2.93 1mabB1 PHE 243 HD2 0.23 -0.01 -0.14 -0.04 7.28 7.32 1mabB1 PHE 243 HE2 0.21 -0.10 -0.33 -0.04 7.38 7.11 1mabB1 PHE 243 HZ 0.09 0.08 -0.07 -0.04 7.32 7.38 1mabB1 ARG 244 H 0.12 0.52 0.01 -0.55 8.46 8.56 1mabB1 ARG 244 HA 0.03 0.12 0.70 -0.75 4.34 4.44 1mabB1 ARG 244 HB2 0.05 0.07 -0.03 -0.04 1.90 1.96 1mabB1 ARG 244 HB3 0.05 0.10 0.14 -0.04 1.80 2.04 1mabB1 ARG 244 HG2 -0.00 0.01 -0.77 -0.04 1.67 0.86 1mabB1 ARG 244 HG3 0.00 -0.30 -0.47 -0.04 1.67 0.87 1mabB1 ARG 244 HD2 -0.00 0.03 -0.25 -0.04 3.22 2.96 1mabB1 ARG 244 HD3 0.01 0.03 -0.23 -0.04 3.22 2.99 1mabB1 ASP 245 H -0.01 0.44 -0.07 -0.55 8.40 8.22 1mabB1 ASP 245 HA -0.04 0.05 0.27 -0.75 4.63 4.15 1mabB1 ASP 245 HB2 -0.07 -0.13 0.05 -0.04 2.71 2.52 1mabB1 ASP 245 HB3 -0.05 -0.02 0.01 -0.04 2.70 2.60 1mabB1 GLN 246 H -0.22 0.07 -0.01 -0.55 8.47 7.78 1mabB1 GLN 246 HA -0.17 -0.01 0.25 -0.75 4.36 3.68 1mabB1 GLN 246 HB2 -1.04 0.11 0.03 -0.04 2.15 1.21 1mabB1 GLN 246 HB3 -0.40 -0.03 0.12 -0.04 2.02 1.67 1mabB1 GLN 246 HG2 -0.15 -0.02 0.03 -0.04 2.40 2.22 1mabB1 GLN 246 HG3 -0.14 -0.04 0.04 -0.04 2.39 2.21 1mabB1 GLN 246 HE21 0.07 0.01 -0.02 -0.04 6.97 7.00 1mabB1 GLN 246 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1mabB1 GLU 247 H -0.14 0.20 -1.25 -0.55 8.60 6.86 1mabB1 GLU 247 HA -0.07 0.00 0.68 -0.75 4.29 4.15 1mabB1 GLU 247 HB2 -0.06 -0.06 -0.22 -0.04 2.09 1.70 1mabB1 GLU 247 HB3 0.10 0.17 0.18 -0.04 1.99 2.41 1mabB1 GLU 247 HG2 0.01 -0.03 0.08 -0.04 2.34 2.36 1mabB1 GLU 247 HG3 0.17 -0.10 -0.01 -0.04 2.34 2.37 1mabB1 GLY 248 H -0.06 0.19 0.05 -0.55 8.43 8.07 1mabB1 GLY 248 HA2 -0.03 0.53 0.61 -0.51 4.01 4.61 1mabB1 GLY 248 HA3 -0.04 -0.19 0.52 -0.51 4.01 3.80 1mabB1 GLN 249 H -0.02 0.43 0.44 -0.55 8.47 8.78 1mabB1 GLN 249 HA -0.06 0.09 1.17 -0.75 4.36 4.80 1mabB1 GLN 249 HB2 -0.18 -0.17 0.16 -0.04 2.15 1.91 1mabB1 GLN 249 HB3 -0.17 0.31 0.13 -0.04 2.02 2.25 1mabB1 GLN 249 HG2 -0.04 0.02 -0.27 -0.04 2.40 2.07 1mabB1 GLN 249 HG3 -0.15 -0.15 -0.27 -0.04 2.39 1.78 1mabB1 GLN 249 HE21 -1.88 -0.03 0.00 -0.04 6.97 5.02 1mabB1 GLN 249 HE22 -0.61 -0.02 0.03 -0.04 7.69 7.06 1mabB1 ASP 250 H -0.03 0.11 0.15 -0.55 8.40 8.08 1mabB1 ASP 250 HA 0.04 0.30 0.85 -0.75 4.63 5.07 1mabB1 ASP 250 HB2 0.06 0.00 0.21 -0.04 2.71 2.95 1mabB1 ASP 250 HB3 0.09 -0.00 0.12 -0.04 2.70 2.86 1mabB1 VAL 251 H 0.08 0.45 0.18 -0.55 8.24 8.40 1mabB1 VAL 251 HA 0.20 0.03 0.27 -0.75 4.13 3.88 1mabB1 VAL 251 HB 0.13 -0.03 0.05 -0.04 2.12 2.23 1mabB1 VAL 251 HG13 0.27 -0.05 0.03 -0.04 0.97 1.18 1mabB1 VAL 251 HG23 0.20 0.11 -0.00 -0.04 0.95 1.21 1mabB1 LEU 252 H 0.15 0.18 0.09 -0.55 8.37 8.24 1mabB1 LEU 252 HA -0.07 0.07 0.16 -0.75 4.35 3.76 1mabB1 LEU 252 HB2 -0.05 0.13 0.02 -0.04 1.64 1.70 1mabB1 LEU 252 HB3 0.01 -0.12 0.03 -0.04 1.64 1.51 1mabB1 LEU 252 HG -0.19 0.38 0.16 -0.04 1.64 1.94 1mabB1 LEU 252 HD13 -0.61 0.03 -0.06 -0.04 0.93 0.25 1mabB1 LEU 252 HD23 -0.18 -0.05 -0.02 -0.04 0.89 0.60 1mabB1 LEU 253 H -0.22 0.31 -0.04 -0.55 8.37 7.87 1mabB1 LEU 253 HA 0.11 0.02 0.54 -0.75 4.35 4.26 1mabB1 LEU 253 HB2 0.03 0.16 0.03 -0.04 1.64 1.81 1mabB1 LEU 253 HB3 -0.06 -0.07 -0.10 -0.04 1.64 1.37 1mabB1 LEU 253 HG -0.09 -0.06 -0.36 -0.04 1.64 1.09 1mabB1 LEU 253 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 1mabB1 LEU 253 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.76 1mabB1 PHE 254 H 0.24 0.64 0.17 -0.55 8.34 8.83 1mabB1 PHE 254 HA -0.20 0.33 1.06 -0.75 4.62 5.05 1mabB1 PHE 254 HB2 -0.22 0.02 0.31 -0.04 3.15 3.22 1mabB1 PHE 254 HB3 -0.57 -0.10 -0.04 -0.04 3.06 2.31 1mabB1 PHE 254 HD2 -0.01 0.02 0.01 -0.04 7.28 7.25 1mabB1 PHE 254 HE2 0.01 0.03 -0.03 -0.04 7.38 7.34 1mabB1 PHE 254 HZ 0.00 0.00 -0.16 -0.04 7.32 7.12 1mabB1 ILE 255 H -0.21 0.64 0.30 -0.55 8.25 8.43 1mabB1 ILE 255 HA -0.26 0.52 1.06 -0.75 4.18 4.75 1mabB1 ILE 255 HB -0.13 -0.15 0.22 -0.04 1.89 1.79 1mabB1 ILE 255 HG12 -0.10 0.02 -0.05 -0.04 1.49 1.31 1mabB1 ILE 255 HG13 -0.12 0.02 -0.19 -0.04 1.21 0.88 1mabB1 ILE 255 HG23 -0.08 -0.03 -0.35 -0.04 0.93 0.43 1mabB1 ILE 255 HD13 -0.13 0.02 -0.18 -0.04 0.88 0.54 1mabB1 ASP 256 H -0.36 0.53 0.21 -0.55 8.40 8.23 1mabB1 ASP 256 HA -0.10 0.02 0.64 -0.75 4.63 4.44 1mabB1 ASP 256 HB2 -0.08 0.10 0.10 -0.04 2.71 2.79 1mabB1 ASP 256 HB3 0.03 -0.09 0.31 -0.04 2.70 2.91 1mabB1 ASN 257 H -0.05 0.27 0.16 -0.55 8.53 8.36 1mabB1 ASN 257 HA 0.02 0.50 0.60 -0.75 4.76 5.12 1mabB1 ASN 257 HB2 0.07 0.38 0.15 -0.04 2.88 3.44 1mabB1 ASN 257 HB3 0.20 -0.15 0.14 -0.04 2.79 2.93 1mabB1 ASN 257 HD21 0.04 0.04 0.01 -0.04 7.03 7.08 1mabB1 ASN 257 HD22 0.13 -0.02 0.04 -0.04 7.74 7.85 1mabB1 ILE 258 H 0.05 0.53 0.43 -0.55 8.25 8.71 1mabB1 ILE 258 HA 0.03 0.24 0.89 -0.75 4.18 4.59 1mabB1 ILE 258 HB -0.04 0.01 0.14 -0.04 1.89 1.96 1mabB1 ILE 258 HG12 -0.07 0.13 0.02 -0.04 1.49 1.53 1mabB1 ILE 258 HG13 -0.00 -0.05 0.04 -0.04 1.21 1.15 1mabB1 ILE 258 HG23 0.03 0.04 -0.03 -0.04 0.93 0.93 1mabB1 ILE 258 HD13 -0.09 0.01 0.05 -0.04 0.88 0.81 1mabB1 PHE 259 H 0.32 0.16 0.23 -0.55 8.34 8.49 1mabB1 PHE 259 HA 0.10 0.22 0.60 -0.75 4.62 4.78 1mabB1 PHE 259 HB2 0.07 0.16 0.15 -0.04 3.15 3.49 1mabB1 PHE 259 HB3 0.08 0.03 0.22 -0.04 3.06 3.35 1mabB1 PHE 259 HD2 0.09 0.04 -0.15 -0.04 7.28 7.22 1mabB1 PHE 259 HE2 0.14 0.02 -0.05 -0.04 7.38 7.44 1mabB1 PHE 259 HZ 0.41 0.00 -0.07 -0.04 7.32 7.62 1mabB1 ARG 260 H 0.24 0.22 -0.73 -0.55 8.46 7.64 1mabB1 ARG 260 HA -0.09 -0.00 0.50 -0.75 4.34 3.99 1mabB1 ARG 260 HB2 0.08 0.22 -0.09 -0.04 1.90 2.07 1mabB1 ARG 260 HB3 0.03 -0.02 -0.06 -0.04 1.80 1.72 1mabB1 ARG 260 HG2 0.21 -0.14 -0.01 -0.04 1.67 1.69 1mabB1 ARG 260 HG3 0.08 0.37 -0.16 -0.04 1.67 1.91 1mabB1 ARG 260 HD2 0.03 -0.00 0.02 -0.04 3.22 3.22 1mabB1 ARG 260 HD3 0.14 -0.06 -0.04 -0.04 3.22 3.21 1mabB1 PHE 261 H 0.19 0.38 -0.48 -0.55 8.34 7.89 1mabB1 PHE 261 HA -0.04 0.16 0.43 -0.75 4.62 4.42 1mabB1 PHE 261 HB2 -0.02 0.04 0.12 -0.04 3.15 3.25 1mabB1 PHE 261 HB3 -0.01 0.09 0.12 -0.04 3.06 3.21 1mabB1 PHE 261 HD2 -0.01 0.15 -0.04 -0.04 7.28 7.34 1mabB1 PHE 261 HE2 0.02 0.01 -0.23 -0.04 7.38 7.13 1mabB1 PHE 261 HZ 0.02 0.01 -0.08 -0.04 7.32 7.24 1mabB1 THR 262 H -0.16 0.36 -0.66 -0.55 8.28 7.28 1mabB1 THR 262 HA -0.36 0.16 0.80 -0.75 4.39 4.24 1mabB1 THR 262 HB -0.42 0.16 0.15 -0.04 4.32 4.17 1mabB1 THR 262 HG23 -0.25 -0.02 -0.04 -0.04 1.22 0.86 1mabB1 GLN 263 H -0.45 0.34 0.08 -0.55 8.47 7.89 1mabB1 GLN 263 HA -0.36 0.05 0.37 -0.75 4.36 3.66 1mabB1 GLN 263 HB2 -0.26 0.01 0.16 -0.04 2.15 2.03 1mabB1 GLN 263 HB3 -0.16 0.05 -0.05 -0.04 2.02 1.83 1mabB1 GLN 263 HG2 -0.11 -0.00 0.01 -0.04 2.40 2.26 1mabB1 GLN 263 HG3 -0.18 0.03 0.03 -0.04 2.39 2.23 1mabB1 GLN 263 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 1mabB1 GLN 263 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 1mabB1 ALA 264 H -0.19 0.32 -0.60 -0.55 8.40 7.39 1mabB1 ALA 264 HA -0.10 -0.01 0.20 -0.75 4.34 3.68 1mabB1 ALA 264 HB3 -0.11 0.09 -0.12 -0.04 1.41 1.23 1mabB1 GLY 265 H -0.26 0.39 -0.49 -0.55 8.43 7.53 1mabB1 GLY 265 HA2 -0.14 0.07 0.54 -0.51 4.01 3.96 1mabB1 GLY 265 HA3 -0.20 0.06 0.26 -0.51 4.01 3.62 1mabB1 SER 266 H -0.26 0.48 -0.10 -0.55 8.46 8.04 1mabB1 SER 266 HA -0.16 0.06 0.34 -0.75 4.49 3.98 1mabB1 SER 266 HB2 -0.22 0.12 0.04 -0.04 3.95 3.85 1mabB1 SER 266 HB3 -0.22 -0.03 0.10 -0.04 3.93 3.74 1mabB1 GLU 267 H -0.12 0.09 -0.95 -0.55 8.60 7.07 1mabB1 GLU 267 HA -0.05 0.17 0.87 -0.75 4.29 4.52 1mabB1 GLU 267 HB2 -0.07 0.05 -0.02 -0.04 2.09 2.01 1mabB1 GLU 267 HB3 -0.04 -0.07 0.08 -0.04 1.99 1.91 1mabB1 GLU 267 HG2 -0.06 0.03 -0.15 -0.04 2.34 2.12 1mabB1 GLU 267 HG3 -0.10 0.26 -0.19 -0.04 2.34 2.27 1mabB1 VAL 268 H -0.08 0.09 -0.08 -0.55 8.24 7.62 1mabB1 VAL 268 HA -0.03 0.20 0.92 -0.75 4.13 4.46 1mabB1 VAL 268 HB -0.04 -0.04 -0.14 -0.04 2.12 1.85 1mabB1 VAL 268 HG13 -0.06 0.07 -0.04 -0.04 0.97 0.90 1mabB1 VAL 268 HG23 -0.02 -0.00 -0.01 -0.04 0.95 0.87 1mabB1 SER 269 H -0.06 0.66 0.18 -0.55 8.46 8.70 1mabB1 SER 269 HA -0.03 0.04 0.24 -0.75 4.49 3.99 1mabB1 SER 269 HB2 -0.04 0.25 0.21 -0.04 3.95 4.32 1mabB1 SER 269 HB3 -0.02 -0.02 0.12 -0.04 3.93 3.98 1mabB1 ALA 270 H -0.02 0.26 0.01 -0.55 8.40 8.10 1mabB1 ALA 270 HA -0.01 0.06 0.38 -0.75 4.34 4.02 1mabB1 ALA 270 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 1mabB1 LEU 271 H -0.02 0.10 -0.77 -0.55 8.37 7.14 1mabB1 LEU 271 HA -0.01 0.06 0.48 -0.75 4.35 4.14 1mabB1 LEU 271 HB2 -0.01 -0.00 0.11 -0.04 1.64 1.70 1mabB1 LEU 271 HB3 -0.01 -0.07 0.01 -0.04 1.64 1.53 1mabB1 LEU 271 HG -0.02 0.19 -0.11 -0.04 1.64 1.66 1mabB1 LEU 271 HD13 -0.02 0.07 0.08 -0.04 0.93 1.02 1mabB1 LEU 271 HD23 -0.02 -0.03 -0.45 -0.04 0.89 0.35 1mabB1 LEU 272 H -0.01 0.79 -0.15 -0.55 8.37 8.45 1mabB1 LEU 272 HA -0.01 0.07 0.70 -0.75 4.35 4.37 1mabB1 LEU 272 HB2 -0.01 0.06 0.08 -0.04 1.64 1.72 1mabB1 LEU 272 HB3 -0.01 -0.12 0.03 -0.04 1.64 1.50 1mabB1 LEU 272 HG -0.02 0.39 -0.05 -0.04 1.64 1.92 1mabB1 LEU 272 HD13 -0.02 -0.08 -0.22 -0.04 0.93 0.57 1mabB1 LEU 272 HD23 -0.01 -0.03 -0.11 -0.04 0.89 0.70 1mabB1 GLY 273 H -0.01 0.29 -0.14 -0.55 8.43 8.03 1mabB1 GLY 273 HA2 -0.00 0.04 0.27 -0.51 4.01 3.81 1mabB1 GLY 273 HA3 -0.00 0.11 0.75 -0.51 4.01 4.36 1mabB1 ARG 274 H -0.00 0.08 0.04 -0.55 8.46 8.02 1mabB1 ARG 274 HA -0.00 0.21 0.83 -0.75 4.34 4.63 1mabB1 ARG 274 HB2 -0.01 -0.14 -0.40 -0.04 1.90 1.31 1mabB1 ARG 274 HB3 -0.00 0.07 -0.11 -0.04 1.80 1.72 1mabB1 ARG 274 HG2 -0.01 0.04 -0.13 -0.04 1.67 1.53 1mabB1 ARG 274 HG3 -0.01 0.03 -0.46 -0.04 1.67 1.20 1mabB1 ARG 274 HD2 -0.02 -0.07 -0.10 -0.04 3.22 2.99 1mabB1 ARG 274 HD3 -0.01 -0.05 -0.09 -0.04 3.22 3.03 1mabB1 ILE 275 H 0.00 0.16 0.13 -0.55 8.25 7.99 1mabB1 ILE 275 HA 0.00 0.15 0.77 -0.75 4.18 4.34 1mabB1 ILE 275 HB 0.00 -0.04 0.18 -0.04 1.89 1.99 1mabB1 ILE 275 HG12 0.00 0.02 -0.01 -0.04 1.49 1.46 1mabB1 ILE 275 HG13 0.00 -0.03 -0.16 -0.04 1.21 0.99 1mabB1 ILE 275 HG23 0.00 0.04 -0.04 -0.04 0.93 0.89 1mabB1 ILE 275 HD13 0.00 -0.01 0.00 -0.04 0.88 0.83 1mabB1 PRO 276 HA 0.03 0.17 0.33 -0.51 4.44 4.46 1mabB1 PRO 276 HB2 0.03 -0.04 0.09 -0.04 2.28 2.32 1mabB1 PRO 276 HB3 0.02 0.02 0.16 -0.04 2.02 2.19 1mabB1 PRO 276 HG2 0.01 -0.00 -0.06 -0.04 2.03 1.94 1mabB1 PRO 276 HG3 0.01 0.03 0.06 -0.04 2.03 2.08 1mabB1 PRO 276 HD2 0.01 0.05 0.28 -0.04 3.68 3.98 1mabB1 PRO 276 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 1mabB1 SER 277 H 0.05 0.43 -0.12 -0.55 8.46 8.27 1mabB1 SER 277 HA 0.01 0.12 0.33 -0.75 4.49 4.20 1mabB1 SER 277 HB2 0.02 0.27 -0.25 -0.04 3.95 3.94 1mabB1 SER 277 HB3 0.04 -0.08 -0.30 -0.04 3.93 3.55 1mabB1 ALA 278 H -0.04 0.18 0.04 -0.55 8.40 8.03 1mabB1 ALA 278 HA -0.09 0.06 0.38 -0.75 4.34 3.94 1mabB1 ALA 278 HB3 -0.22 0.03 0.14 -0.04 1.41 1.32 1mabB1 VAL 279 H -0.05 0.16 0.18 -0.55 8.24 7.97 1mabB1 VAL 279 HA -0.00 0.04 0.41 -0.75 4.13 3.81 1mabB1 VAL 279 HB -0.28 0.16 -0.34 -0.04 2.12 1.62 1mabB1 VAL 279 HG13 0.22 -0.03 0.02 -0.04 0.97 1.14 1mabB1 VAL 279 HG23 -0.04 0.00 -0.00 -0.04 0.95 0.87 1mabB1 GLY 280 H 0.04 0.53 -1.07 -0.55 8.43 7.38 1mabB1 GLY 280 HA2 0.06 -0.04 0.32 -0.51 4.01 3.84 1mabB1 GLY 280 HA3 0.10 0.19 0.85 -0.51 4.01 4.64 1mabB1 TYR 281 H 0.60 0.23 -0.17 -0.55 8.29 8.40 1mabB1 TYR 281 HA -0.03 0.02 0.23 -0.75 4.56 4.02 1mabB1 TYR 281 HB2 -0.01 0.01 -0.00 -0.04 3.06 3.01 1mabB1 TYR 281 HB3 -0.03 -0.17 0.20 -0.04 2.98 2.95 1mabB1 TYR 281 HD2 -0.01 -0.07 0.03 -0.04 7.15 7.06 1mabB1 TYR 281 HE2 0.03 0.02 -0.12 -0.04 6.85 6.73 1mabB1 GLN 282 H 0.19 0.16 0.16 -0.55 8.47 8.44 1mabB1 GLN 282 HA 0.03 0.30 0.56 -0.75 4.36 4.50 1mabB1 GLN 282 HB2 -0.02 0.02 -0.06 -0.04 2.15 2.05 1mabB1 GLN 282 HB3 -0.03 0.17 -0.04 -0.04 2.02 2.09 1mabB1 GLN 282 HG2 -0.06 0.02 -0.45 -0.04 2.40 1.87 1mabB1 GLN 282 HG3 0.03 -0.25 0.05 -0.04 2.39 2.17 1mabB1 GLN 282 HE21 -0.25 0.13 0.02 -0.04 6.97 6.83 1mabB1 GLN 282 HE22 -0.17 -0.00 0.01 -0.04 7.69 7.48 1mabB1 PRO 283 HA 0.02 0.10 0.57 -0.51 4.44 4.62 1mabB1 PRO 283 HB2 0.01 0.02 0.24 -0.04 2.28 2.50 1mabB1 PRO 283 HB3 0.01 0.14 0.14 -0.04 2.02 2.27 1mabB1 PRO 283 HG2 0.00 0.02 -0.02 -0.04 2.03 1.99 1mabB1 PRO 283 HG3 0.00 0.04 0.09 -0.04 2.03 2.13 1mabB1 PRO 283 HD2 -0.00 0.03 0.07 -0.04 3.68 3.74 1mabB1 PRO 283 HD3 0.01 0.35 0.10 -0.04 3.65 4.06 1mabB1 THR 284 H 0.03 0.17 -0.71 -0.55 8.28 7.22 1mabB1 THR 284 HA 0.02 0.18 0.66 -0.75 4.39 4.49 1mabB1 THR 284 HB -0.03 -0.01 -0.15 -0.04 4.32 4.09 1mabB1 THR 284 HG23 -0.00 0.08 -0.06 -0.04 1.22 1.20 1mabB1 LEU 285 H 0.03 0.08 0.07 -0.55 8.37 8.02 1mabB1 LEU 285 HA -0.00 0.04 0.29 -0.75 4.35 3.92 1mabB1 LEU 285 HB2 0.16 -0.02 0.13 -0.04 1.64 1.87 1mabB1 LEU 285 HB3 0.12 -0.00 0.13 -0.04 1.64 1.85 1mabB1 LEU 285 HG 0.12 -0.03 -0.15 -0.04 1.64 1.54 1mabB1 LEU 285 HD13 0.27 0.06 0.04 -0.04 0.93 1.25 1mabB1 LEU 285 HD23 0.09 0.01 -0.14 -0.04 0.89 0.81 1mabB1 ALA 286 H 0.06 -0.02 -0.62 -0.55 8.40 7.28 1mabB1 ALA 286 HA 0.10 0.13 0.42 -0.75 4.34 4.24 1mabB1 ALA 286 HB3 0.06 0.00 0.05 -0.04 1.41 1.47 1mabB1 THR 287 H 0.06 0.12 0.08 -0.55 8.28 7.98 1mabB1 THR 287 HA 0.08 0.03 0.35 -0.75 4.39 4.09 1mabB1 THR 287 HB 0.04 0.04 0.11 -0.04 4.32 4.48 1mabB1 THR 287 HG23 0.05 0.01 -0.01 -0.04 1.22 1.23 1mabB1 ASP 288 H 0.07 0.40 -0.63 -0.55 8.40 7.69 1mabB1 ASP 288 HA 0.26 0.04 0.20 -0.75 4.63 4.38 1mabB1 ASP 288 HB2 0.00 0.04 -0.01 -0.04 2.71 2.69 1mabB1 ASP 288 HB3 -0.21 0.05 -0.12 -0.04 2.70 2.38 1mabB1 MET 289 H 0.14 0.49 0.06 -0.55 8.47 8.60 1mabB1 MET 289 HA 0.15 -0.07 0.29 -0.75 4.52 4.14 1mabB1 MET 289 HB2 0.11 -0.12 0.10 -0.04 2.15 2.20 1mabB1 MET 289 HB3 0.09 0.13 0.04 -0.04 2.03 2.24 1mabB1 MET 289 HG2 0.03 -0.06 -0.12 -0.04 2.63 2.44 1mabB1 MET 289 HG3 -0.35 0.13 -0.13 -0.04 2.56 2.16 1mabB1 MET 289 HE3 0.14 -0.02 -0.09 -0.04 2.10 2.09 1mabB1 GLY 290 H 0.14 0.21 -1.18 -0.55 8.43 7.05 1mabB1 GLY 290 HA2 0.30 0.05 0.46 -0.51 4.01 4.31 1mabB1 GLY 290 HA3 0.15 -0.09 0.26 -0.51 4.01 3.82 1mabB1 THR 291 H 0.10 0.20 0.22 -0.55 8.28 8.26 1mabB1 THR 291 HA 0.06 -0.04 0.28 -0.75 4.39 3.94 1mabB1 THR 291 HB 0.11 -0.01 0.03 -0.04 4.32 4.41 1mabB1 THR 291 HG23 0.05 -0.02 -0.04 -0.04 1.22 1.17 1mabB1 MET 292 H 0.02 0.40 -0.31 -0.55 8.47 8.03 1mabB1 MET 292 HA -0.12 0.07 0.58 -0.75 4.52 4.30 1mabB1 MET 292 HB2 -0.66 -0.07 0.02 -0.04 2.15 1.40 1mabB1 MET 292 HB3 -0.43 0.07 0.07 -0.04 2.03 1.70 1mabB1 MET 292 HG2 -0.29 0.01 -0.17 -0.04 2.63 2.14 1mabB1 MET 292 HG3 -0.71 -0.06 -0.09 -0.04 2.56 1.65 1mabB1 MET 292 HE3 -0.14 -0.01 -0.16 -0.04 2.10 1.75 1mabB1 GLN 293 H -0.11 0.33 0.09 -0.55 8.47 8.24 1mabB1 GLN 293 HA -0.08 -0.10 0.31 -0.75 4.36 3.74 1mabB1 GLN 293 HB2 -0.28 0.44 0.30 -0.04 2.15 2.57 1mabB1 GLN 293 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.06 1mabB1 GLN 293 HG2 -0.13 -0.12 0.07 -0.04 2.40 2.19 1mabB1 GLN 293 HG3 -0.21 0.00 0.15 -0.04 2.39 2.29 1mabB1 GLN 293 HE21 -0.05 -0.02 -0.03 -0.04 6.97 6.82 1mabB1 GLN 293 HE22 -0.09 -0.12 -0.00 -0.04 7.69 7.44 1mabB1 GLU 294 H 0.04 0.33 -0.88 -0.55 8.60 7.54 1mabB1 GLU 294 HA 0.06 0.07 0.37 -0.75 4.29 4.04 1mabB1 GLU 294 HB2 0.06 0.08 -0.18 -0.04 2.09 2.01 1mabB1 GLU 294 HB3 0.05 -0.03 0.12 -0.04 1.99 2.09 1mabB1 GLU 294 HG2 0.16 0.04 -0.21 -0.04 2.34 2.29 1mabB1 GLU 294 HG3 0.09 -0.12 -0.14 -0.04 2.34 2.13 1mabB1 ARG 295 H -0.01 0.14 -0.73 -0.55 8.46 7.31 1mabB1 ARG 295 HA -0.00 0.11 0.87 -0.75 4.34 4.56 1mabB1 ARG 295 HB2 -0.05 0.03 0.07 -0.04 1.90 1.91 1mabB1 ARG 295 HB3 -0.02 -0.10 -0.02 -0.04 1.80 1.61 1mabB1 ARG 295 HG2 -0.00 -0.03 0.00 -0.04 1.67 1.60 1mabB1 ARG 295 HG3 -0.02 0.25 -0.05 -0.04 1.67 1.80 1mabB1 ARG 295 HD2 -0.02 -0.05 0.04 -0.04 3.22 3.15 1mabB1 ARG 295 HD3 -0.06 -0.07 0.01 -0.04 3.22 3.06 1mabB1 ILE 296 H -0.03 0.15 0.08 -0.55 8.25 7.90 1mabB1 ILE 296 HA -0.02 0.10 0.63 -0.75 4.18 4.13 1mabB1 ILE 296 HB -0.05 -0.04 0.12 -0.04 1.89 1.88 1mabB1 ILE 296 HG12 -0.04 0.12 0.21 -0.04 1.49 1.74 1mabB1 ILE 296 HG13 -0.04 0.10 0.24 -0.04 1.21 1.46 1mabB1 ILE 296 HG23 -0.06 -0.01 -0.00 -0.04 0.93 0.82 1mabB1 ILE 296 HD13 -0.08 -0.04 0.02 -0.04 0.88 0.73 1mabB1 THR 297 H -0.01 0.63 -0.10 -0.55 8.28 8.25 1mabB1 THR 297 HA -0.02 0.24 0.89 -0.75 4.39 4.75 1mabB1 THR 297 HB 0.00 -0.01 -0.26 -0.04 4.32 4.02 1mabB1 THR 297 HG23 -0.00 0.08 -0.16 -0.04 1.22 1.09 1mabB1 THR 298 H -0.02 0.16 0.20 -0.55 8.28 8.08 1mabB1 THR 298 HA -0.01 0.06 0.64 -0.75 4.39 4.33 1mabB1 THR 298 HB -0.02 -0.00 0.08 -0.04 4.32 4.33 1mabB1 THR 298 HG23 -0.01 -0.13 0.11 -0.04 1.22 1.15 1mabB1 THR 299 H -0.02 0.33 0.30 -0.55 8.28 8.34 1mabB1 THR 299 HA -0.03 0.21 0.21 -0.75 4.39 4.03 1mabB1 THR 299 HB -0.01 0.31 -0.44 -0.04 4.32 4.13 1mabB1 THR 299 HG23 -0.02 -0.04 -0.13 -0.04 1.22 1.00 1mabB1 LYS 300 H -0.03 0.33 0.16 -0.55 8.42 8.33 1mabB1 LYS 300 HA -0.02 0.08 0.56 -0.75 4.32 4.19 1mabB1 LYS 300 HB2 -0.02 -0.02 0.15 -0.04 1.87 1.94 1mabB1 LYS 300 HB3 -0.02 -0.05 0.22 -0.04 1.79 1.90 1mabB1 LYS 300 HG2 -0.03 -0.08 0.01 -0.04 1.46 1.32 1mabB1 LYS 300 HG3 -0.04 0.35 0.00 -0.04 1.46 1.74 1mabB1 LYS 300 HD2 -0.02 0.03 0.08 -0.04 1.69 1.73 1mabB1 LYS 300 HD3 -0.02 -0.10 0.05 -0.04 1.68 1.57 1mabB1 LYS 300 HE2 -0.03 -0.10 -0.04 -0.04 2.99 2.77 1mabB1 LYS 300 HE3 -0.05 0.07 -0.31 -0.04 2.99 2.65 1mabB1 LYS 301 H -0.02 -0.05 -0.83 -0.55 8.42 6.97 1mabB1 LYS 301 HA -0.02 0.12 0.66 -0.75 4.32 4.32 1mabB1 LYS 301 HB2 -0.02 -0.03 -0.12 -0.04 1.87 1.66 1mabB1 LYS 301 HB3 -0.03 0.10 0.06 -0.04 1.79 1.89 1mabB1 LYS 301 HG2 -0.02 0.06 0.02 -0.04 1.46 1.47 1mabB1 LYS 301 HG3 -0.02 -0.09 -0.49 -0.04 1.46 0.82 1mabB1 LYS 301 HD2 -0.02 -0.04 -0.07 -0.04 1.69 1.52 1mabB1 LYS 301 HD3 -0.03 -0.01 -0.09 -0.04 1.68 1.51 1mabB1 LYS 301 HE2 -0.03 -0.05 -0.08 -0.04 2.99 2.79 1mabB1 LYS 301 HE3 -0.04 0.09 -0.05 -0.04 2.99 2.96 1mabB1 GLY 302 H -0.02 0.09 0.01 -0.55 8.43 7.98 1mabB1 GLY 302 HA2 -0.01 0.03 0.27 -0.51 4.01 3.78 1mabB1 GLY 302 HA3 -0.01 0.23 0.29 -0.51 4.01 4.02 1mabB1 SER 303 H 0.01 0.23 0.06 -0.55 8.46 8.22 1mabB1 SER 303 HA 0.00 0.12 1.03 -0.75 4.49 4.89 1mabB1 SER 303 HB2 0.00 0.01 -0.03 -0.04 3.95 3.89 1mabB1 SER 303 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 1mabB1 ILE 304 H -0.00 0.19 -0.04 -0.55 8.25 7.85 1mabB1 ILE 304 HA 0.03 0.21 0.63 -0.75 4.18 4.29 1mabB1 ILE 304 HB -0.01 0.05 -0.19 -0.04 1.89 1.70 1mabB1 ILE 304 HG12 0.05 0.07 -0.26 -0.04 1.49 1.30 1mabB1 ILE 304 HG13 0.02 0.03 -0.43 -0.04 1.21 0.78 1mabB1 ILE 304 HG23 -0.01 -0.04 -0.27 -0.04 0.93 0.57 1mabB1 ILE 304 HD13 0.02 -0.01 -0.17 -0.04 0.88 0.68 1mabB1 THR 305 H -0.01 0.83 0.04 -0.55 8.28 8.59 1mabB1 THR 305 HA -0.05 -0.01 0.59 -0.75 4.39 4.16 1mabB1 THR 305 HB -0.13 0.00 0.27 -0.04 4.32 4.42 1mabB1 THR 305 HG23 -0.05 -0.00 0.08 -0.04 1.22 1.20 1mabB1 SER 306 H -0.08 0.63 -0.47 -0.55 8.46 7.99 1mabB1 SER 306 HA -0.18 -0.19 0.32 -0.75 4.49 3.68 1mabB1 SER 306 HB2 -0.08 -0.05 -0.00 -0.04 3.95 3.78 1mabB1 SER 306 HB3 -0.10 0.23 0.10 -0.04 3.93 4.11 1mabB1 VAL 307 H -0.29 0.74 0.40 -0.55 8.24 8.54 1mabB1 VAL 307 HA -0.29 0.00 0.84 -0.75 4.13 3.93 1mabB1 VAL 307 HB -1.05 -0.03 0.09 -0.04 2.12 1.09 1mabB1 VAL 307 HG13 -0.26 -0.05 -0.12 -0.04 0.97 0.50 1mabB1 VAL 307 HG23 -0.42 0.05 -0.14 -0.04 0.95 0.40 1mabB1 GLN 308 H -0.20 0.32 0.11 -0.55 8.47 8.14 1mabB1 GLN 308 HA -0.15 0.15 1.05 -0.75 4.36 4.65 1mabB1 GLN 308 HB2 -0.13 0.21 0.07 -0.04 2.15 2.26 1mabB1 GLN 308 HB3 -0.10 -0.25 0.20 -0.04 2.02 1.83 1mabB1 GLN 308 HG2 -0.12 -0.02 -0.03 -0.04 2.40 2.20 1mabB1 GLN 308 HG3 -0.14 -0.01 -0.37 -0.04 2.39 1.82 1mabB1 GLN 308 HE21 -0.06 0.06 -0.04 -0.04 6.97 6.90 1mabB1 GLN 308 HE22 -0.09 0.11 -0.02 -0.04 7.69 7.64 1mabB1 ALA 309 H -0.09 0.14 0.31 -0.55 8.40 8.22 1mabB1 ALA 309 HA -0.17 0.05 0.87 -0.75 4.34 4.34 1mabB1 ALA 309 HB3 -0.05 -0.07 0.11 -0.04 1.41 1.37 1mabB1 ILE 310 H -0.20 0.59 0.35 -0.55 8.25 8.43 1mabB1 ILE 310 HA -0.14 -0.11 1.20 -0.75 4.18 4.39 1mabB1 ILE 310 HB 0.45 0.12 0.16 -0.04 1.89 2.58 1mabB1 ILE 310 HG12 0.11 0.14 -0.03 -0.04 1.49 1.67 1mabB1 ILE 310 HG13 0.01 -0.14 -0.26 -0.04 1.21 0.79 1mabB1 ILE 310 HG23 -0.09 0.05 -0.01 -0.04 0.93 0.85 1mabB1 ILE 310 HD13 -0.20 -0.00 -0.12 -0.04 0.88 0.52 1mabB1 TYR 311 H -0.69 -0.03 0.17 -0.55 8.29 7.19 1mabB1 TYR 311 HA -0.18 0.25 0.56 -0.75 4.56 4.44 1mabB1 TYR 311 HB2 -0.16 -0.05 0.13 -0.04 3.06 2.94 1mabB1 TYR 311 HB3 -1.02 -0.02 0.05 -0.04 2.98 1.95 1mabB1 TYR 311 HD2 0.22 0.12 0.06 -0.04 7.15 7.51 1mabB1 TYR 311 HE2 0.09 0.01 -0.58 -0.04 6.85 6.33 1mabB1 VAL 312 H -1.02 0.15 0.13 -0.55 8.24 6.95 1mabB1 VAL 312 HA -0.29 0.26 0.82 -0.75 4.13 4.18 1mabB1 VAL 312 HB -0.22 -0.13 -0.29 -0.04 2.12 1.44 1mabB1 VAL 312 HG13 -0.11 -0.00 -0.38 -0.04 0.97 0.44 1mabB1 VAL 312 HG23 -0.07 0.07 -0.35 -0.04 0.95 0.56 1mabB1 PRO 313 HA -0.05 -0.05 0.37 -0.51 4.44 4.20 1mabB1 PRO 313 HB2 0.13 0.06 0.07 -0.04 2.28 2.50 1mabB1 PRO 313 HB3 0.19 0.05 0.06 -0.04 2.02 2.29 1mabB1 PRO 313 HG2 0.47 0.05 0.01 -0.04 2.03 2.51 1mabB1 PRO 313 HG3 0.53 -0.00 0.00 -0.04 2.03 2.52 1mabB1 PRO 313 HD2 0.03 0.17 0.08 -0.04 3.68 3.92 1mabB1 PRO 313 HD3 -0.20 0.15 -0.53 -0.04 3.65 3.04 1mabB1 ALA 314 H 0.05 0.11 0.19 -0.55 8.40 8.21 1mabB1 ALA 314 HA 0.03 0.04 0.37 -0.75 4.34 4.03 1mabB1 ALA 314 HB3 0.03 0.05 0.07 -0.04 1.41 1.52 1mabB1 ASP 315 H -0.10 0.34 -0.27 -0.55 8.40 7.82 1mabB1 ASP 315 HA -0.07 -0.04 0.30 -0.75 4.63 4.07 1mabB1 ASP 315 HB2 0.00 -0.11 -0.23 -0.04 2.71 2.34 1mabB1 ASP 315 HB3 -0.00 0.20 0.24 -0.04 2.70 3.10 1mabB1 ASP 316 H -0.05 0.56 -0.46 -0.55 8.40 7.91 1mabB1 ASP 316 HA -0.02 0.20 0.99 -0.75 4.63 5.04 1mabB1 ASP 316 HB2 -0.01 0.10 0.07 -0.04 2.71 2.83 1mabB1 ASP 316 HB3 -0.01 -0.13 -0.08 -0.04 2.70 2.43 1mabB1 LEU 317 H -0.02 0.34 0.12 -0.55 8.37 8.26 1mabB1 LEU 317 HA -0.05 0.04 0.40 -0.75 4.35 3.98 1mabB1 LEU 317 HB2 0.00 0.03 0.14 -0.04 1.64 1.77 1mabB1 LEU 317 HB3 0.03 0.04 -0.02 -0.04 1.64 1.65 1mabB1 LEU 317 HG 0.01 -0.01 -0.01 -0.04 1.64 1.59 1mabB1 LEU 317 HD13 0.05 0.03 0.01 -0.04 0.93 0.98 1mabB1 LEU 317 HD23 0.08 -0.01 0.00 -0.04 0.89 0.92 1mabB1 THR 318 H -0.01 0.05 -0.36 -0.55 8.28 7.41 1mabB1 THR 318 HA -0.01 0.09 0.26 -0.75 4.39 3.97 1mabB1 THR 318 HB -0.02 -0.01 0.04 -0.04 4.32 4.29 1mabB1 THR 318 HG23 -0.02 0.02 0.01 -0.04 1.22 1.19 1mabB1 ASP 319 H -0.02 0.46 -0.87 -0.55 8.40 7.43 1mabB1 ASP 319 HA -0.05 0.10 0.61 -0.75 4.63 4.53 1mabB1 ASP 319 HB2 0.02 0.14 0.10 -0.04 2.71 2.92 1mabB1 ASP 319 HB3 0.03 -0.02 0.17 -0.04 2.70 2.84 1mabB1 PRO 320 HA 0.00 0.07 0.40 -0.51 4.44 4.40 1mabB1 PRO 320 HB2 -0.05 -0.02 0.18 -0.04 2.28 2.35 1mabB1 PRO 320 HB3 -0.10 0.06 0.13 -0.04 2.02 2.07 1mabB1 PRO 320 HG2 -0.69 0.01 -0.09 -0.04 2.03 1.22 1mabB1 PRO 320 HG3 -0.53 -0.02 0.07 -0.04 2.03 1.51 1mabB1 PRO 320 HD2 -0.32 0.07 0.15 -0.04 3.68 3.53 1mabB1 PRO 320 HD3 -0.20 0.20 0.19 -0.04 3.65 3.79 1mabB1 ALA 321 H 0.11 0.19 -1.10 -0.55 8.40 7.06 1mabB1 ALA 321 HA 0.32 0.15 0.83 -0.75 4.34 4.88 1mabB1 ALA 321 HB3 0.62 -0.00 -0.00 -0.04 1.41 1.98 1mabB1 PRO 322 HA -0.28 0.06 0.52 -0.51 4.44 4.23 1mabB1 PRO 322 HB2 -0.46 0.07 0.08 -0.04 2.28 1.93 1mabB1 PRO 322 HB3 -0.63 0.04 0.03 -0.04 2.02 1.43 1mabB1 PRO 322 HG2 -0.16 -0.01 0.08 -0.04 2.03 1.89 1mabB1 PRO 322 HG3 -0.22 0.51 0.27 -0.04 2.03 2.55 1mabB1 PRO 322 HD2 -0.04 0.43 0.33 -0.04 3.68 4.36 1mabB1 PRO 322 HD3 0.07 -0.06 0.20 -0.04 3.65 3.81 1mabB1 ALA 323 H -0.06 0.37 -0.03 -0.55 8.40 8.14 1mabB1 ALA 323 HA 0.55 0.07 0.30 -0.75 4.34 4.51 1mabB1 ALA 323 HB3 0.09 0.03 0.06 -0.04 1.41 1.54 1mabB1 THR 324 H 0.09 0.12 -0.20 -0.55 8.28 7.74 1mabB1 THR 324 HA 0.13 0.00 0.21 -0.75 4.39 3.97 1mabB1 THR 324 HB 0.13 0.10 -0.04 -0.04 4.32 4.47 1mabB1 THR 324 HG23 0.14 -0.01 -0.10 -0.04 1.22 1.21 1mabB1 THR 325 H 0.06 0.10 -1.13 -0.55 8.28 6.76 1mabB1 THR 325 HA 0.19 0.07 0.41 -0.75 4.39 4.31 1mabB1 THR 325 HB 0.04 0.18 0.07 -0.04 4.32 4.56 1mabB1 THR 325 HG23 0.07 -0.04 -0.04 -0.04 1.22 1.16 1mabB1 PHE 326 H 0.01 0.66 0.15 -0.55 8.34 8.60 1mabB1 PHE 326 HA 0.24 -0.02 0.37 -0.75 4.62 4.45 1mabB1 PHE 326 HB2 0.00 0.08 0.12 -0.04 3.15 3.32 1mabB1 PHE 326 HB3 0.04 -0.02 -0.03 -0.04 3.06 3.01 1mabB1 PHE 326 HD2 0.02 -0.03 0.08 -0.04 7.28 7.31 1mabB1 PHE 326 HE2 -0.06 -0.02 -0.04 -0.04 7.38 7.22 1mabB1 PHE 326 HZ -0.28 -0.04 -0.01 -0.04 7.32 6.95 1mabB1 ALA 327 H 0.23 0.18 -0.34 -0.55 8.40 7.92 1mabB1 ALA 327 HA 0.07 0.01 0.16 -0.75 4.34 3.84 1mabB1 ALA 327 HB3 0.00 0.00 0.03 -0.04 1.41 1.40 1mabB1 HIS 328 H 0.24 0.37 -0.75 -0.55 8.41 7.73 1mabB1 HIS 328 HA 0.04 0.13 0.91 -0.75 4.63 4.95 1mabB1 HIS 328 HB2 0.06 0.12 0.05 -0.04 3.26 3.45 1mabB1 HIS 328 HB3 0.02 -0.06 0.03 -0.04 3.20 3.14 1mabB1 HIS 328 HD2 0.08 0.11 -0.09 -0.04 6.97 7.03 1mabB1 HIS 328 HE1 0.05 -0.11 -0.03 -0.04 7.75 7.61 1mabB1 LEU 329 H 0.18 0.38 0.18 -0.55 8.37 8.56 1mabB1 LEU 329 HA 0.01 0.08 0.67 -0.75 4.35 4.36 1mabB1 LEU 329 HB2 -0.03 0.38 -0.12 -0.04 1.64 1.83 1mabB1 LEU 329 HB3 -0.03 -0.10 -0.20 -0.04 1.64 1.27 1mabB1 LEU 329 HG 0.24 0.23 0.24 -0.04 1.64 2.32 1mabB1 LEU 329 HD13 0.25 -0.04 -0.03 -0.04 0.93 1.08 1mabB1 LEU 329 HD23 0.21 -0.04 -0.17 -0.04 0.89 0.86 1mabB1 ASP 330 H -0.04 0.15 0.28 -0.55 8.40 8.23 1mabB1 ASP 330 HA 0.00 -0.05 0.45 -0.75 4.63 4.28 1mabB1 ASP 330 HB2 -0.03 0.13 0.16 -0.04 2.71 2.94 1mabB1 ASP 330 HB3 -0.07 -0.61 0.37 -0.04 2.70 2.35 1mabB1 ALA 331 H 0.02 0.50 -0.45 -0.55 8.40 7.92 1mabB1 ALA 331 HA 0.05 0.09 0.34 -0.75 4.34 4.06 1mabB1 ALA 331 HB3 -0.16 0.06 0.22 -0.04 1.41 1.49 1mabB1 THR 332 H 0.10 0.58 0.09 -0.55 8.28 8.50 1mabB1 THR 332 HA 0.07 0.23 0.99 -0.75 4.39 4.93 1mabB1 THR 332 HB 0.18 -0.27 0.10 -0.04 4.32 4.29 1mabB1 THR 332 HG23 0.55 -0.02 0.11 -0.04 1.22 1.82 1mabB1 THR 333 H 0.09 0.09 0.10 -0.55 8.28 8.02 1mabB1 THR 333 HA 0.10 0.19 0.58 -0.75 4.39 4.51 1mabB1 THR 333 HB 0.05 -0.14 0.16 -0.04 4.32 4.34 1mabB1 THR 333 HG23 0.11 0.07 -0.11 -0.04 1.22 1.25 1mabB1 VAL 334 H 0.21 0.41 0.06 -0.55 8.24 8.37 1mabB1 VAL 334 HA 0.25 0.01 0.84 -0.75 4.13 4.48 1mabB1 VAL 334 HB 0.17 -0.02 0.26 -0.04 2.12 2.48 1mabB1 VAL 334 HG13 0.14 -0.02 -0.04 -0.04 0.97 1.01 1mabB1 VAL 334 HG23 0.51 0.04 0.13 -0.04 0.95 1.58 1mabB1 LEU 335 H 0.07 0.08 0.18 -0.55 8.37 8.15 1mabB1 LEU 335 HA -0.01 0.59 0.35 -0.75 4.35 4.53 1mabB1 LEU 335 HB2 0.01 -0.19 -0.14 -0.04 1.64 1.28 1mabB1 LEU 335 HB3 -0.08 0.04 -0.15 -0.04 1.64 1.40 1mabB1 LEU 335 HG 0.02 0.17 -0.18 -0.04 1.64 1.62 1mabB1 LEU 335 HD13 0.04 -0.09 -0.29 -0.04 0.93 0.55 1mabB1 LEU 335 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 1mabB1 SER 336 H -0.03 0.58 0.30 -0.55 8.46 8.77 1mabB1 SER 336 HA 0.01 0.06 0.70 -0.75 4.49 4.50 1mabB1 SER 336 HB2 0.01 0.11 0.08 -0.04 3.95 4.11 1mabB1 SER 336 HB3 -0.01 0.19 0.16 -0.04 3.93 4.24 1mabB1 ARG 337 H 0.01 0.20 0.27 -0.55 8.46 8.39 1mabB1 ARG 337 HA 0.04 0.11 0.52 -0.75 4.34 4.26 1mabB1 ARG 337 HB2 0.03 -0.08 0.19 -0.04 1.90 2.00 1mabB1 ARG 337 HB3 0.02 0.04 0.19 -0.04 1.80 2.01 1mabB1 ARG 337 HG2 0.03 0.07 -0.04 -0.04 1.67 1.69 1mabB1 ARG 337 HG3 0.05 0.04 0.11 -0.04 1.67 1.83 1mabB1 ARG 337 HD2 0.03 0.03 0.04 -0.04 3.22 3.28 1mabB1 ARG 337 HD3 0.04 0.03 0.03 -0.04 3.22 3.29 1mabB1 ALA 338 H 0.01 0.07 0.01 -0.55 8.40 7.94 1mabB1 ALA 338 HA 0.02 0.08 0.31 -0.75 4.34 4.00 1mabB1 ALA 338 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 1mabB1 ILE 339 H 0.00 -0.07 -1.14 -0.55 8.25 6.49 1mabB1 ILE 339 HA 0.02 0.22 0.68 -0.75 4.18 4.34 1mabB1 ILE 339 HB -0.04 -0.01 0.22 -0.04 1.89 2.01 1mabB1 ILE 339 HG12 0.00 -0.07 -0.08 -0.04 1.49 1.30 1mabB1 ILE 339 HG13 -0.01 0.01 -0.03 -0.04 1.21 1.14 1mabB1 ILE 339 HG23 -0.10 -0.03 -0.16 -0.04 0.93 0.59 1mabB1 ILE 339 HD13 0.02 0.04 -0.00 -0.04 0.88 0.90 1mabB1 ALA 340 H 0.01 0.32 0.09 -0.55 8.40 8.27 1mabB1 ALA 340 HA 0.23 0.08 0.18 -0.75 4.34 4.08 1mabB1 ALA 340 HB3 0.15 -0.00 0.15 -0.04 1.41 1.66 1mabB1 GLU 341 H 0.05 0.25 -0.47 -0.55 8.60 7.88 1mabB1 GLU 341 HA 0.05 -0.04 0.33 -0.75 4.29 3.87 1mabB1 GLU 341 HB2 0.03 0.15 -0.06 -0.04 2.09 2.17 1mabB1 GLU 341 HB3 0.03 -0.07 0.05 -0.04 1.99 1.96 1mabB1 GLU 341 HG2 0.03 -0.03 -0.19 -0.04 2.34 2.11 1mabB1 GLU 341 HG3 0.02 0.09 0.05 -0.04 2.34 2.46 1mabB1 LEU 342 H 0.06 0.29 -0.25 -0.55 8.37 7.92 1mabB1 LEU 342 HA 0.08 0.04 0.39 -0.75 4.35 4.10 1mabB1 LEU 342 HB2 0.08 -0.04 0.07 -0.04 1.64 1.71 1mabB1 LEU 342 HB3 0.10 0.02 0.16 -0.04 1.64 1.87 1mabB1 LEU 342 HG 0.04 0.01 0.21 -0.04 1.64 1.86 1mabB1 LEU 342 HD13 0.04 -0.01 0.08 -0.04 0.93 0.99 1mabB1 LEU 342 HD23 0.03 -0.02 0.00 -0.04 0.89 0.87 1mabB1 GLY 343 H 0.14 0.42 -0.89 -0.55 8.43 7.55 1mabB1 GLY 343 HA2 0.20 -0.02 0.28 -0.51 4.01 3.95 1mabB1 GLY 343 HA3 0.28 0.06 0.42 -0.51 4.01 4.25 1mabB1 ILE 344 H 0.14 0.26 -0.91 -0.55 8.25 7.19 1mabB1 ILE 344 HA -0.01 0.04 0.22 -0.75 4.18 3.68 1mabB1 ILE 344 HB -0.01 -0.15 -0.05 -0.04 1.89 1.63 1mabB1 ILE 344 HG12 0.09 -0.04 -0.13 -0.04 1.49 1.38 1mabB1 ILE 344 HG13 0.06 0.01 -0.02 -0.04 1.21 1.22 1mabB1 ILE 344 HG23 -0.01 0.04 -0.16 -0.04 0.93 0.76 1mabB1 ILE 344 HD13 0.10 0.02 -0.03 -0.04 0.88 0.92 1mabB1 TYR 345 H 0.04 0.21 0.08 -0.55 8.29 8.08 1mabB1 TYR 345 HA -0.03 -0.11 0.45 -0.75 4.56 4.12 1mabB1 TYR 345 HB2 -0.07 0.19 -0.02 -0.04 3.06 3.12 1mabB1 TYR 345 HB3 -0.14 -0.07 -0.14 -0.04 2.98 2.59 1mabB1 TYR 345 HD2 -0.01 0.21 -0.20 -0.04 7.15 7.11 1mabB1 TYR 345 HE2 0.03 -0.05 -0.05 -0.04 6.85 6.73 1mabB1 PRO 346 HA 0.03 0.05 0.37 -0.51 4.44 4.38 1mabB1 PRO 346 HB2 0.08 -0.08 0.03 -0.04 2.28 2.27 1mabB1 PRO 346 HB3 0.24 -0.07 0.13 -0.04 2.02 2.28 1mabB1 PRO 346 HG2 0.09 0.04 0.10 -0.04 2.03 2.22 1mabB1 PRO 346 HG3 0.27 -0.05 0.10 -0.04 2.03 2.31 1mabB1 PRO 346 HD2 0.03 0.17 0.54 -0.04 3.68 4.38 1mabB1 PRO 346 HD3 -0.08 0.11 0.16 -0.04 3.65 3.79 1mabB1 ALA 347 H -0.43 0.11 0.13 -0.55 8.40 7.67 1mabB1 ALA 347 HA -0.26 0.52 0.50 -0.75 4.34 4.34 1mabB1 ALA 347 HB3 -0.38 -0.04 0.10 -0.04 1.41 1.05 1mabB1 VAL 348 H -0.04 0.19 -0.85 -0.55 8.24 7.00 1mabB1 VAL 348 HA 0.03 -0.11 0.06 -0.75 4.13 3.35 1mabB1 VAL 348 HB 0.04 0.09 0.01 -0.04 2.12 2.22 1mabB1 VAL 348 HG13 0.07 -0.00 -0.16 -0.04 0.97 0.84 1mabB1 VAL 348 HG23 0.06 -0.05 -0.06 -0.04 0.95 0.86 1mabB1 ASP 349 H 0.05 0.13 0.05 -0.55 8.40 8.08 1mabB1 ASP 349 HA 0.03 0.30 0.69 -0.75 4.63 4.89 1mabB1 ASP 349 HB2 0.04 0.28 0.27 -0.04 2.71 3.26 1mabB1 ASP 349 HB3 0.04 -0.23 0.00 -0.04 2.70 2.47 1mabB1 PRO 350 HA 0.04 0.04 0.31 -0.51 4.44 4.32 1mabB1 PRO 350 HB2 0.05 0.13 0.19 -0.04 2.28 2.61 1mabB1 PRO 350 HB3 0.04 0.02 0.08 -0.04 2.02 2.13 1mabB1 PRO 350 HG2 0.05 0.05 0.01 -0.04 2.03 2.11 1mabB1 PRO 350 HG3 0.08 0.17 0.06 -0.04 2.03 2.30 1mabB1 PRO 350 HD2 0.04 0.03 0.21 -0.04 3.68 3.91 1mabB1 PRO 350 HD3 0.04 0.23 0.17 -0.04 3.65 4.06 1mabB1 LEU 351 H 0.04 0.23 -0.32 -0.55 8.37 7.77 1mabB1 LEU 351 HA 0.01 0.16 0.61 -0.75 4.35 4.38 1mabB1 LEU 351 HB2 0.02 0.29 -0.35 -0.04 1.64 1.56 1mabB1 LEU 351 HB3 0.01 -0.16 -0.06 -0.04 1.64 1.39 1mabB1 LEU 351 HG -0.01 -0.12 -0.12 -0.04 1.64 1.35 1mabB1 LEU 351 HD13 -0.00 0.04 0.02 -0.04 0.93 0.95 1mabB1 LEU 351 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.77 1mabB1 ASP 352 H 0.04 0.16 0.01 -0.55 8.40 8.06 1mabB1 ASP 352 HA 0.00 0.18 0.54 -0.75 4.63 4.60 1mabB1 ASP 352 HB2 0.10 -0.09 0.26 -0.04 2.71 2.94 1mabB1 ASP 352 HB3 0.00 0.05 0.07 -0.04 2.70 2.78 1mabB1 SER 353 H 0.06 0.37 -0.63 -0.55 8.46 7.71 1mabB1 SER 353 HA 0.15 -0.10 0.57 -0.75 4.49 4.36 1mabB1 SER 353 HB2 0.08 0.07 0.06 -0.04 3.95 4.11 1mabB1 SER 353 HB3 0.10 0.35 0.13 -0.04 3.93 4.48 1mabB1 THR 354 H 0.11 0.03 -0.10 -0.55 8.28 7.77 1mabB1 THR 354 HA 0.05 0.18 0.41 -0.75 4.39 4.27 1mabB1 THR 354 HB 0.03 -0.03 0.17 -0.04 4.32 4.46 1mabB1 THR 354 HG23 0.01 0.01 -0.02 -0.04 1.22 1.17 1mabB1 SER 355 H 0.05 0.24 0.19 -0.55 8.46 8.39 1mabB1 SER 355 HA 0.05 0.07 0.29 -0.75 4.49 4.16 1mabB1 SER 355 HB2 0.08 0.33 0.13 -0.04 3.95 4.45 1mabB1 SER 355 HB3 0.06 -0.02 -0.13 -0.04 3.93 3.80 1mabB1 ARG 356 H 0.03 0.29 -0.01 -0.55 8.46 8.22 1mabB1 ARG 356 HA 0.02 0.17 0.86 -0.75 4.34 4.63 1mabB1 ARG 356 HB2 0.01 0.06 0.04 -0.04 1.90 1.98 1mabB1 ARG 356 HB3 0.01 -0.01 0.16 -0.04 1.80 1.92 1mabB1 ARG 356 HG2 0.02 0.01 -0.13 -0.04 1.67 1.53 1mabB1 ARG 356 HG3 0.03 -0.02 -0.26 -0.04 1.67 1.37 1mabB1 ARG 356 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.08 1mabB1 ARG 356 HD3 0.02 0.03 -0.16 -0.04 3.22 3.07 1mabB1 ILE 357 H 0.03 0.13 -0.17 -0.55 8.25 7.68 1mabB1 ILE 357 HA 0.01 0.07 0.58 -0.75 4.18 4.08 1mabB1 ILE 357 HB 0.02 0.08 -0.19 -0.04 1.89 1.76 1mabB1 ILE 357 HG12 0.04 0.16 0.09 -0.04 1.49 1.74 1mabB1 ILE 357 HG13 0.02 -0.14 0.22 -0.04 1.21 1.26 1mabB1 ILE 357 HG23 0.06 0.03 -0.21 -0.04 0.93 0.77 1mabB1 ILE 357 HD13 0.01 0.00 0.08 -0.04 0.88 0.93 1mabB1 MET 358 H 0.01 0.13 -0.09 -0.55 8.47 7.98 1mabB1 MET 358 HA 0.00 0.29 0.94 -0.75 4.52 5.00 1mabB1 MET 358 HB2 0.04 0.01 -0.00 -0.04 2.15 2.16 1mabB1 MET 358 HB3 0.03 -0.02 0.09 -0.04 2.03 2.09 1mabB1 MET 358 HG2 -0.02 -0.14 0.18 -0.04 2.63 2.60 1mabB1 MET 358 HG3 0.02 0.29 0.14 -0.04 2.56 2.98 1mabB1 MET 358 HE3 0.09 -0.04 0.11 -0.04 2.10 2.22 1mabB1 ASP 359 H -0.05 0.12 -0.23 -0.55 8.40 7.69 1mabB1 ASP 359 HA -0.20 0.33 0.80 -0.75 4.63 4.81 1mabB1 ASP 359 HB2 -0.07 0.02 0.07 -0.04 2.71 2.69 1mabB1 ASP 359 HB3 -0.13 -0.11 0.01 -0.04 2.70 2.43 1mabB1 PRO 360 HA -0.33 -0.07 -0.02 -0.51 4.44 3.51 1mabB1 PRO 360 HB2 -0.26 -0.00 -0.04 -0.04 2.28 1.94 1mabB1 PRO 360 HB3 -0.83 0.08 -0.03 -0.04 2.02 1.21 1mabB1 PRO 360 HG2 -0.28 0.01 -0.01 -0.04 2.03 1.71 1mabB1 PRO 360 HG3 -0.50 0.10 0.05 -0.04 2.03 1.64 1mabB1 PRO 360 HD2 -0.39 0.10 0.22 -0.04 3.68 3.57 1mabB1 PRO 360 HD3 -1.59 0.27 0.19 -0.04 3.65 2.47 1mabB1 ASN 361 H -0.15 0.03 -0.85 -0.55 8.53 7.01 1mabB1 ASN 361 HA -0.06 0.11 0.56 -0.75 4.76 4.61 1mabB1 ASN 361 HB2 -0.06 0.04 -0.04 -0.04 2.88 2.79 1mabB1 ASN 361 HB3 -0.04 0.03 0.05 -0.04 2.79 2.78 1mabB1 ASN 361 HD21 -0.05 0.00 -0.04 -0.04 7.03 6.91 1mabB1 ASN 361 HD22 -0.04 0.02 -0.01 -0.04 7.74 7.67 1mabB1 ILE 362 H -0.07 0.45 0.08 -0.55 8.25 8.17 1mabB1 ILE 362 HA -0.01 0.20 1.03 -0.75 4.18 4.66 1mabB1 ILE 362 HB 0.01 0.07 0.05 -0.04 1.89 1.97 1mabB1 ILE 362 HG12 -0.03 -0.00 0.15 -0.04 1.49 1.57 1mabB1 ILE 362 HG13 -0.00 0.17 0.04 -0.04 1.21 1.37 1mabB1 ILE 362 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.85 1mabB1 ILE 362 HD13 -0.04 -0.11 0.00 -0.04 0.88 0.69 1mabB1 VAL 363 H -0.05 0.32 0.11 -0.55 8.24 8.08 1mabB1 VAL 363 HA 0.11 0.18 0.79 -0.75 4.13 4.46 1mabB1 VAL 363 HB 0.09 0.07 0.04 -0.04 2.12 2.28 1mabB1 VAL 363 HG13 0.05 0.02 0.12 -0.04 0.97 1.12 1mabB1 VAL 363 HG23 -0.16 0.02 -0.35 -0.04 0.95 0.42 1mabB1 GLY 364 H -0.09 -0.00 -0.20 -0.55 8.43 7.59 1mabB1 GLY 364 HA2 -0.00 0.13 0.29 -0.51 4.01 3.92 1mabB1 GLY 364 HA3 0.09 0.18 0.87 -0.51 4.01 4.64 1mabB1 SER 365 H 0.01 0.21 0.19 -0.55 8.46 8.33 1mabB1 SER 365 HA 0.11 0.13 0.55 -0.75 4.49 4.53 1mabB1 SER 365 HB2 0.07 -0.04 0.14 -0.04 3.95 4.08 1mabB1 SER 365 HB3 0.12 0.07 0.08 -0.04 3.93 4.16 1mabB1 GLU 366 H 0.09 0.07 0.05 -0.55 8.60 8.27 1mabB1 GLU 366 HA 0.07 0.13 0.42 -0.75 4.29 4.16 1mabB1 GLU 366 HB2 0.06 0.03 0.13 -0.04 2.09 2.27 1mabB1 GLU 366 HB3 0.09 -0.08 0.16 -0.04 1.99 2.12 1mabB1 GLU 366 HG2 0.07 0.06 -0.30 -0.04 2.34 2.13 1mabB1 GLU 366 HG3 0.05 0.05 0.00 -0.04 2.34 2.39 1mabB1 HIS 367 H 0.18 0.06 -0.14 -0.55 8.41 7.96 1mabB1 HIS 367 HA 0.01 0.04 0.28 -0.75 4.63 4.21 1mabB1 HIS 367 HB2 0.04 -0.06 0.03 -0.04 3.26 3.23 1mabB1 HIS 367 HB3 0.05 0.00 0.05 -0.04 3.20 3.26 1mabB1 HIS 367 HD2 0.01 -0.12 -0.16 -0.04 6.97 6.65 1mabB1 HIS 367 HE1 0.04 0.11 0.10 -0.04 7.75 7.95 1mabB1 TYR 368 H 0.10 0.45 -0.38 -0.55 8.29 7.91 1mabB1 TYR 368 HA -0.31 0.13 0.50 -0.75 4.56 4.12 1mabB1 TYR 368 HB2 -0.19 0.10 0.12 -0.04 3.06 3.05 1mabB1 TYR 368 HB3 -0.22 0.20 0.09 -0.04 2.98 3.00 1mabB1 TYR 368 HD2 -0.07 0.12 0.20 -0.04 7.15 7.37 1mabB1 TYR 368 HE2 -0.03 -0.05 0.06 -0.04 6.85 6.79 1mabB1 ASP 369 H 0.03 0.37 -0.39 -0.55 8.40 7.87 1mabB1 ASP 369 HA -0.48 0.02 0.44 -0.75 4.63 3.86 1mabB1 ASP 369 HB2 -0.10 0.03 0.18 -0.04 2.71 2.77 1mabB1 ASP 369 HB3 -0.04 0.09 0.28 -0.04 2.70 2.99 1mabB1 VAL 370 H -0.04 0.58 0.05 -0.55 8.24 8.28 1mabB1 VAL 370 HA -0.11 0.05 0.35 -0.75 4.13 3.67 1mabB1 VAL 370 HB -0.20 0.04 -0.04 -0.04 2.12 1.88 1mabB1 VAL 370 HG13 -0.04 -0.01 -0.01 -0.04 0.97 0.87 1mabB1 VAL 370 HG23 -0.00 0.02 -0.03 -0.04 0.95 0.90 1mabB1 ALA 371 H -0.06 0.43 -0.44 -0.55 8.40 7.79 1mabB1 ALA 371 HA -0.07 0.02 0.39 -0.75 4.34 3.92 1mabB1 ALA 371 HB3 -0.00 0.05 0.11 -0.04 1.41 1.52 1mabB1 ARG 372 H -0.17 0.61 -0.04 -0.55 8.46 8.30 1mabB1 ARG 372 HA -0.09 0.02 0.37 -0.75 4.34 3.88 1mabB1 ARG 372 HB2 -0.22 0.12 0.25 -0.04 1.90 2.01 1mabB1 ARG 372 HB3 -0.15 -0.06 0.09 -0.04 1.80 1.64 1mabB1 ARG 372 HG2 -0.32 0.45 0.25 -0.04 1.67 2.01 1mabB1 ARG 372 HG3 -0.52 -0.14 0.05 -0.04 1.67 1.02 1mabB1 ARG 372 HD2 -0.13 -0.08 0.03 -0.04 3.22 3.00 1mabB1 ARG 372 HD3 -0.12 -0.03 0.05 -0.04 3.22 3.09 1mabB1 GLY 373 H -0.13 0.69 -0.11 -0.55 8.43 8.33 1mabB1 GLY 373 HA2 -0.08 -0.00 0.37 -0.51 4.01 3.79 1mabB1 GLY 373 HA3 -0.10 -0.01 0.29 -0.51 4.01 3.68 1mabB1 VAL 374 H -0.12 0.43 -0.36 -0.55 8.24 7.63 1mabB1 VAL 374 HA -0.15 -0.00 0.50 -0.75 4.13 3.72 1mabB1 VAL 374 HB -0.13 0.12 0.31 -0.04 2.12 2.38 1mabB1 VAL 374 HG13 -0.08 -0.01 -0.12 -0.04 0.97 0.71 1mabB1 VAL 374 HG23 -0.39 0.01 -0.01 -0.04 0.95 0.52 1mabB1 GLN 375 H -0.06 0.59 0.05 -0.55 8.47 8.51 1mabB1 GLN 375 HA -0.01 0.11 0.42 -0.75 4.36 4.12 1mabB1 GLN 375 HB2 -0.03 0.01 0.14 -0.04 2.15 2.22 1mabB1 GLN 375 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1mabB1 GLN 375 HG2 -0.00 0.01 -0.02 -0.04 2.40 2.34 1mabB1 GLN 375 HG3 -0.03 0.10 0.09 -0.04 2.39 2.50 1mabB1 GLN 375 HE21 0.01 -0.08 -0.10 -0.04 6.97 6.76 1mabB1 GLN 375 HE22 0.01 0.14 -0.18 -0.04 7.69 7.62 1mabB1 LYS 376 H -0.05 0.53 -0.11 -0.55 8.42 8.23 1mabB1 LYS 376 HA -0.02 -0.03 0.41 -0.75 4.32 3.93 1mabB1 LYS 376 HB2 -0.05 -0.06 0.08 -0.04 1.87 1.80 1mabB1 LYS 376 HB3 -0.05 -0.01 0.23 -0.04 1.79 1.91 1mabB1 LYS 376 HG2 -0.02 0.16 -0.25 -0.04 1.46 1.30 1mabB1 LYS 376 HG3 -0.03 -0.06 0.01 -0.04 1.46 1.34 1mabB1 LYS 376 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 1mabB1 LYS 376 HD3 -0.05 -0.11 -0.01 -0.04 1.68 1.47 1mabB1 LYS 376 HE2 -0.04 -0.11 0.02 -0.04 2.99 2.81 1mabB1 LYS 376 HE3 -0.06 -0.04 0.10 -0.04 2.99 2.95 1mabB1 ILE 377 H -0.05 0.41 -0.03 -0.55 8.25 8.03 1mabB1 ILE 377 HA -0.01 0.02 0.37 -0.75 4.18 3.80 1mabB1 ILE 377 HB -0.06 -0.08 0.22 -0.04 1.89 1.92 1mabB1 ILE 377 HG12 -0.10 0.12 0.06 -0.04 1.49 1.53 1mabB1 ILE 377 HG13 -0.04 0.02 0.13 -0.04 1.21 1.28 1mabB1 ILE 377 HG23 -0.12 0.01 0.16 -0.04 0.93 0.93 1mabB1 ILE 377 HD13 -0.09 -0.06 0.05 -0.04 0.88 0.74 1mabB1 LEU 378 H -0.03 0.18 -0.49 -0.55 8.37 7.48 1mabB1 LEU 378 HA 0.11 -0.02 0.33 -0.75 4.35 4.01 1mabB1 LEU 378 HB2 0.01 -0.13 0.31 -0.04 1.64 1.78 1mabB1 LEU 378 HB3 0.08 -0.04 0.05 -0.04 1.64 1.69 1mabB1 LEU 378 HG -0.09 -0.03 0.05 -0.04 1.64 1.53 1mabB1 LEU 378 HD13 0.00 -0.09 -0.15 -0.04 0.93 0.65 1mabB1 LEU 378 HD23 0.18 0.00 0.03 -0.04 0.89 1.06 1mabB1 GLN 379 H 0.03 0.38 -0.04 -0.55 8.47 8.29 1mabB1 GLN 379 HA 0.04 -0.17 0.53 -0.75 4.36 4.00 1mabB1 GLN 379 HB2 0.01 0.05 0.33 -0.04 2.15 2.50 1mabB1 GLN 379 HB3 0.01 -0.07 0.11 -0.04 2.02 2.02 1mabB1 GLN 379 HG2 0.01 -0.02 0.08 -0.04 2.40 2.43 1mabB1 GLN 379 HG3 -0.00 -0.22 0.05 -0.04 2.39 2.18 1mabB1 GLN 379 HE21 -0.00 -0.09 -0.00 -0.04 6.97 6.83 1mabB1 GLN 379 HE22 -0.00 -0.12 0.01 -0.04 7.69 7.53 1mabB1 GLU 399 HA 0.01 -0.02 0.38 -0.75 4.29 3.90 1mabB1 GLU 399 HB2 0.01 0.11 0.05 -0.04 2.09 2.22 1mabB1 GLU 399 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 1mabB1 GLU 399 HG2 0.00 -0.06 0.03 -0.04 2.34 2.27 1mabB1 GLU 399 HG3 0.01 -0.06 0.03 -0.04 2.34 2.28 1mabB1 ASP 400 H 0.02 0.55 -0.01 -0.55 8.40 8.41 1mabB1 ASP 400 HA 0.03 0.02 0.80 -0.75 4.63 4.73 1mabB1 ASP 400 HB2 0.03 0.08 0.15 -0.04 2.71 2.93 1mabB1 ASP 400 HB3 0.05 0.20 0.02 -0.04 2.70 2.92 1mabB1 LYS 401 H 0.03 0.43 -0.09 -0.55 8.42 8.23 1mabB1 LYS 401 HA 0.05 0.18 0.45 -0.75 4.32 4.24 1mabB1 LYS 401 HB2 0.03 0.32 -0.08 -0.04 1.87 2.10 1mabB1 LYS 401 HB3 0.03 -0.15 -0.01 -0.04 1.79 1.62 1mabB1 LYS 401 HG2 0.03 -0.22 0.01 -0.04 1.46 1.25 1mabB1 LYS 401 HG3 0.03 0.20 0.06 -0.04 1.46 1.72 1mabB1 LYS 401 HD2 0.02 -0.25 -0.09 -0.04 1.69 1.33 1mabB1 LYS 401 HD3 0.02 -0.07 -0.04 -0.04 1.68 1.56 1mabB1 LYS 401 HE2 0.02 0.70 -0.11 -0.04 2.99 3.56 1mabB1 LYS 401 HE3 0.02 -0.11 -0.49 -0.04 2.99 2.36 1mabB1 LEU 402 H 0.02 0.44 -0.51 -0.55 8.37 7.78 1mabB1 LEU 402 HA 0.02 -0.06 0.45 -0.75 4.35 4.01 1mabB1 LEU 402 HB2 0.01 -0.02 0.13 -0.04 1.64 1.72 1mabB1 LEU 402 HB3 0.01 0.40 0.18 -0.04 1.64 2.19 1mabB1 LEU 402 HG 0.00 -0.14 -0.02 -0.04 1.64 1.44 1mabB1 LEU 402 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 1mabB1 LEU 402 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.81 1mabB1 THR 403 H 0.02 0.25 -0.34 -0.55 8.28 7.67 1mabB1 THR 403 HA -0.07 -0.22 0.38 -0.75 4.39 3.72 1mabB1 THR 403 HB 0.11 0.45 0.17 -0.04 4.32 5.02 1mabB1 THR 403 HG23 -0.01 -0.00 0.01 -0.04 1.22 1.17 1mabB1 VAL 404 H 0.06 0.40 -0.45 -0.55 8.24 7.70 1mabB1 VAL 404 HA 0.20 0.07 0.34 -0.75 4.13 3.98 1mabB1 VAL 404 HB 0.07 0.10 0.09 -0.04 2.12 2.33 1mabB1 VAL 404 HG13 0.09 -0.03 0.08 -0.04 0.97 1.07 1mabB1 VAL 404 HG23 0.11 0.13 0.04 -0.04 0.95 1.19 1mabB1 SER 405 H 0.00 0.46 -0.61 -0.55 8.46 7.77 1mabB1 SER 405 HA 0.02 0.10 0.89 -0.75 4.49 4.74 1mabB1 SER 405 HB2 0.04 -0.20 0.00 -0.04 3.95 3.75 1mabB1 SER 405 HB3 0.05 0.03 0.01 -0.04 3.93 3.98 1mabB1 ARG 406 H -0.05 0.85 0.18 -0.55 8.46 8.89 1mabB1 ARG 406 HA -0.09 -0.09 0.33 -0.75 4.34 3.74 1mabB1 ARG 406 HB2 -0.11 -0.03 0.17 -0.04 1.90 1.89 1mabB1 ARG 406 HB3 -0.08 -0.13 -0.05 -0.04 1.80 1.50 1mabB1 ARG 406 HG2 -0.03 0.45 -0.01 -0.04 1.67 2.04 1mabB1 ARG 406 HG3 -0.03 0.02 -0.07 -0.04 1.67 1.55 1mabB1 ARG 406 HD2 -0.00 0.20 -0.30 -0.04 3.22 3.08 1mabB1 ARG 406 HD3 -0.01 -0.18 -0.12 -0.04 3.22 2.86 1mabB1 ALA 407 H -0.25 0.32 0.16 -0.55 8.40 8.09 1mabB1 ALA 407 HA -0.29 -0.11 0.33 -0.75 4.34 3.51 1mabB1 ALA 407 HB3 -1.04 0.09 0.03 -0.04 1.41 0.46 1mabB1 ARG 408 H -0.24 0.33 -0.56 -0.55 8.46 7.44 1mabB1 ARG 408 HA 0.03 0.04 0.39 -0.75 4.34 4.04 1mabB1 ARG 408 HB2 0.00 0.09 -0.09 -0.04 1.90 1.86 1mabB1 ARG 408 HB3 0.06 -0.13 -0.00 -0.04 1.80 1.69 1mabB1 ARG 408 HG2 0.27 -0.02 -0.02 -0.04 1.67 1.86 1mabB1 ARG 408 HG3 0.14 0.39 0.14 -0.04 1.67 2.29 1mabB1 ARG 408 HD2 0.14 -0.16 0.03 -0.04 3.22 3.19 1mabB1 ARG 408 HD3 0.22 0.07 0.02 -0.04 3.22 3.49 1mabB1 LYS 409 H -0.12 0.63 -0.06 -0.55 8.42 8.32 1mabB1 LYS 409 HA -0.13 0.06 0.40 -0.75 4.32 3.91 1mabB1 LYS 409 HB2 -0.27 0.21 0.29 -0.04 1.87 2.06 1mabB1 LYS 409 HB3 -0.70 -0.19 0.08 -0.04 1.79 0.94 1mabB1 LYS 409 HG2 0.04 0.05 0.13 -0.04 1.46 1.64 1mabB1 LYS 409 HG3 -0.01 0.20 0.17 -0.04 1.46 1.78 1mabB1 LYS 409 HD2 0.04 -0.08 0.05 -0.04 1.69 1.65 1mabB1 LYS 409 HD3 0.24 -0.07 0.05 -0.04 1.68 1.86 1mabB1 LYS 409 HE2 0.11 -0.03 0.07 -0.04 2.99 3.10 1mabB1 LYS 409 HE3 0.22 -0.21 0.07 -0.04 2.99 3.02 1mabB1 ILE 410 H -0.23 0.74 -0.28 -0.55 8.25 7.92 1mabB1 ILE 410 HA -0.16 -0.15 0.32 -0.75 4.18 3.43 1mabB1 ILE 410 HB -0.11 0.32 0.16 -0.04 1.89 2.22 1mabB1 ILE 410 HG12 0.28 -0.17 -0.02 -0.04 1.49 1.54 1mabB1 ILE 410 HG13 -0.11 0.30 -0.20 -0.04 1.21 1.16 1mabB1 ILE 410 HG23 0.14 -0.04 -0.14 -0.04 0.93 0.84 1mabB1 ILE 410 HD13 -0.16 -0.02 -0.07 -0.04 0.88 0.59 1mabB1 GLN 411 H -0.07 0.79 -0.02 -0.55 8.47 8.62 1mabB1 GLN 411 HA 0.03 -0.09 0.34 -0.75 4.36 3.89 1mabB1 GLN 411 HB2 0.05 0.16 0.19 -0.04 2.15 2.50 1mabB1 GLN 411 HB3 0.04 0.14 0.19 -0.04 2.02 2.35 1mabB1 GLN 411 HG2 0.04 -0.09 -0.05 -0.04 2.40 2.26 1mabB1 GLN 411 HG3 0.06 -0.07 0.05 -0.04 2.39 2.39 1mabB1 GLN 411 HE21 0.14 0.05 0.00 -0.04 6.97 7.12 1mabB1 GLN 411 HE22 0.15 -0.01 0.01 -0.04 7.69 7.80 1mabB1 ARG 412 H -0.06 0.49 -0.26 -0.55 8.46 8.08 1mabB1 ARG 412 HA -0.11 -0.02 0.39 -0.75 4.34 3.85 1mabB1 ARG 412 HB2 -0.04 0.08 0.30 -0.04 1.90 2.20 1mabB1 ARG 412 HB3 -0.05 -0.01 0.19 -0.04 1.80 1.89 1mabB1 ARG 412 HG2 0.02 0.23 0.09 -0.04 1.67 1.96 1mabB1 ARG 412 HG3 0.13 0.15 0.19 -0.04 1.67 2.10 1mabB1 ARG 412 HD2 0.39 -0.11 0.05 -0.04 3.22 3.51 1mabB1 ARG 412 HD3 -0.06 -0.04 0.07 -0.04 3.22 3.14 1mabB1 PHE 413 H -0.00 0.73 0.14 -0.55 8.34 8.65 1mabB1 PHE 413 HA -0.45 -0.07 0.41 -0.75 4.62 3.76 1mabB1 PHE 413 HB2 -0.83 0.15 0.15 -0.04 3.15 2.58 1mabB1 PHE 413 HB3 -0.94 -0.23 0.02 -0.04 3.06 1.86 1mabB1 PHE 413 HD2 -1.26 -0.05 0.08 -0.04 7.28 6.00 1mabB1 PHE 413 HE2 -0.93 -0.05 -0.04 -0.04 7.38 6.32 1mabB1 PHE 413 HZ -0.20 -0.09 -0.01 -0.04 7.32 6.98 1mabB1 LEU 414 H 0.02 0.61 -0.52 -0.55 8.37 7.93 1mabB1 LEU 414 HA 0.05 -0.15 0.73 -0.75 4.35 4.22 1mabB1 LEU 414 HB2 0.06 0.31 0.07 -0.04 1.64 2.04 1mabB1 LEU 414 HB3 0.07 -0.21 0.12 -0.04 1.64 1.58 1mabB1 LEU 414 HG 0.31 0.11 -0.07 -0.04 1.64 1.95 1mabB1 LEU 414 HD13 0.12 0.01 -0.10 -0.04 0.93 0.91 1mabB1 LEU 414 HD23 0.21 -0.07 -0.06 -0.04 0.89 0.93 1mabB1 SER 415 H -0.05 0.67 -0.16 -0.55 8.46 8.37 1mabB1 SER 415 HA -0.04 0.04 0.36 -0.75 4.49 4.10 1mabB1 SER 415 HB2 -0.17 0.18 0.28 -0.04 3.95 4.20 1mabB1 SER 415 HB3 -0.12 -0.26 0.18 -0.04 3.93 3.69 1mabB1 GLN 416 H -0.01 0.31 -0.22 -0.55 8.47 8.00 1mabB1 GLN 416 HA -0.06 0.01 0.41 -0.75 4.36 3.98 1mabB1 GLN 416 HB2 0.02 -0.01 0.06 -0.04 2.15 2.18 1mabB1 GLN 416 HB3 0.10 -0.06 0.20 -0.04 2.02 2.22 1mabB1 GLN 416 HG2 0.17 -0.08 -0.17 -0.04 2.40 2.28 1mabB1 GLN 416 HG3 0.04 -0.07 -0.12 -0.04 2.39 2.20 1mabB1 GLN 416 HE21 0.04 -0.06 0.01 -0.04 6.97 6.91 1mabB1 GLN 416 HE22 0.03 0.07 -0.08 -0.04 7.69 7.67 1mabB1 PRO 417 HA -0.29 0.07 0.28 -0.51 4.44 4.00 1mabB1 PRO 417 HB2 -0.03 -0.06 -0.10 -0.04 2.28 2.05 1mabB1 PRO 417 HB3 -0.01 -0.04 -0.00 -0.04 2.02 1.93 1mabB1 PRO 417 HG2 -0.07 0.00 0.02 -0.04 2.03 1.94 1mabB1 PRO 417 HG3 -0.06 0.19 0.10 -0.04 2.03 2.21 1mabB1 PRO 417 HD2 -0.07 -0.11 0.24 -0.04 3.68 3.69 1mabB1 PRO 417 HD3 -0.09 0.38 0.38 -0.04 3.65 4.27 1mabB1 PHE 418 H 0.03 0.09 -0.11 -0.55 8.34 7.79 1mabB1 PHE 418 HA 0.01 -0.05 0.24 -0.75 4.62 4.07 1mabB1 PHE 418 HB2 0.02 -0.18 0.11 -0.04 3.15 3.06 1mabB1 PHE 418 HB3 0.02 0.22 -0.02 -0.04 3.06 3.24 1mabB1 PHE 418 HD2 0.04 -0.11 -0.22 -0.04 7.28 6.95 1mabB1 PHE 418 HE2 0.08 -0.09 -0.07 -0.04 7.38 7.25 1mabB1 PHE 418 HZ 0.12 -0.18 -0.11 -0.04 7.32 7.11 1mabB1 GLN 419 H 0.21 0.21 0.12 -0.55 8.47 8.47 1mabB1 GLN 419 HA 0.11 0.08 0.38 -0.75 4.36 4.17 1mabB1 GLN 419 HB2 0.06 0.07 0.17 -0.04 2.15 2.41 1mabB1 GLN 419 HB3 0.05 -0.02 0.16 -0.04 2.02 2.17 1mabB1 GLN 419 HG2 0.03 -0.02 -0.21 -0.04 2.40 2.16 1mabB1 GLN 419 HG3 0.04 -0.02 0.04 -0.04 2.39 2.41 1mabB1 GLN 419 HE21 0.01 0.03 0.01 -0.04 6.97 6.97 1mabB1 GLN 419 HE22 0.02 -0.00 0.04 -0.04 7.69 7.71 1mabB1 VAL 420 H 0.24 0.13 -0.09 -0.55 8.24 7.97 1mabB1 VAL 420 HA 0.08 0.03 0.28 -0.75 4.13 3.77 1mabB1 VAL 420 HB 0.42 0.07 0.00 -0.04 2.12 2.57 1mabB1 VAL 420 HG13 0.14 0.01 0.04 -0.04 0.97 1.12 1mabB1 VAL 420 HG23 -0.02 -0.00 -0.09 -0.04 0.95 0.79 1mabB1 ALA 421 H 0.21 0.54 -0.50 -0.55 8.40 8.10 1mabB1 ALA 421 HA 0.01 0.06 0.74 -0.75 4.34 4.39 1mabB1 ALA 421 HB3 0.08 0.06 0.06 -0.04 1.41 1.57 1mabB1 GLU 422 H 0.02 0.57 -0.13 -0.55 8.60 8.51 1mabB1 GLU 422 HA 0.01 -0.04 0.38 -0.75 4.29 3.90 1mabB1 GLU 422 HB2 0.00 0.23 0.18 -0.04 2.09 2.47 1mabB1 GLU 422 HB3 -0.03 -0.04 -0.04 -0.04 1.99 1.84 1mabB1 GLU 422 HG2 0.02 -0.08 0.10 -0.04 2.34 2.34 1mabB1 GLU 422 HG3 0.04 0.07 0.09 -0.04 2.34 2.50 1mabB1 VAL 423 H -0.26 0.14 -0.43 -0.55 8.24 7.15 1mabB1 VAL 423 HA -0.15 0.13 0.47 -0.75 4.13 3.83 1mabB1 VAL 423 HB -0.28 0.01 0.12 -0.04 2.12 1.92 1mabB1 VAL 423 HG13 -0.14 -0.01 -0.02 -0.04 0.97 0.76 1mabB1 VAL 423 HG23 -0.82 0.01 -0.08 -0.04 0.95 0.02 1mabB1 PHE 424 H -0.14 0.36 -0.23 -0.55 8.34 7.78 1mabB1 PHE 424 HA -0.02 0.21 1.00 -0.75 4.62 5.05 1mabB1 PHE 424 HB2 -0.05 0.08 0.05 -0.04 3.15 3.20 1mabB1 PHE 424 HB3 -0.05 0.03 0.03 -0.04 3.06 3.03 1mabB1 PHE 424 HD2 -0.05 0.08 -0.00 -0.04 7.28 7.27 1mabB1 PHE 424 HE2 -0.04 -0.03 -0.05 -0.04 7.38 7.22 1mabB1 PHE 424 HZ -0.02 -0.08 -0.05 -0.04 7.32 7.13 1mabB1 THR 425 H 0.06 -0.06 0.08 -0.55 8.28 7.81 1mabB1 THR 425 HA 0.00 0.14 0.45 -0.75 4.39 4.22 1mabB1 THR 425 HB -0.16 -0.02 -0.08 -0.04 4.32 4.02 1mabB1 THR 425 HG23 -0.10 0.02 0.09 -0.04 1.22 1.19 1mabB1 GLY 426 H 0.01 0.18 0.15 -0.55 8.43 8.23 1mabB1 GLY 426 HA2 0.03 0.02 0.43 -0.51 4.01 3.98 1mabB1 GLY 426 HA3 0.02 -0.00 0.38 -0.51 4.01 3.90 1mabB1 HIS 427 H 0.14 0.02 -0.19 -0.55 8.41 7.83 1mabB1 HIS 427 HA 0.02 0.21 0.76 -0.75 4.63 4.86 1mabB1 HIS 427 HB2 0.03 -0.06 -0.12 -0.04 3.26 3.06 1mabB1 HIS 427 HB3 0.01 0.04 -0.21 -0.04 3.20 2.99 1mabB1 HIS 427 HD2 0.02 0.02 -0.02 -0.04 6.97 6.95 1mabB1 HIS 427 HE1 0.03 -0.01 0.05 -0.04 7.75 7.77 1mabB1 MET 428 H -0.13 0.19 0.10 -0.55 8.47 8.09 1mabB1 MET 428 HA -0.01 -0.01 0.31 -0.75 4.52 4.06 1mabB1 MET 428 HB2 -0.20 0.09 0.21 -0.04 2.15 2.21 1mabB1 MET 428 HB3 -0.07 -0.04 0.02 -0.04 2.03 1.90 1mabB1 MET 428 HG2 -0.03 0.02 0.09 -0.04 2.63 2.67 1mabB1 MET 428 HG3 -0.08 0.05 0.06 -0.04 2.56 2.55 1mabB1 MET 428 HE3 -0.03 0.00 -0.01 -0.04 2.10 2.03 1mabB1 GLY 429 H 0.03 0.16 0.14 -0.55 8.43 8.21 1mabB1 GLY 429 HA2 0.07 0.04 0.22 -0.51 4.01 3.83 1mabB1 GLY 429 HA3 0.07 -0.07 0.25 -0.51 4.01 3.76 1mabB1 LYS 430 H -0.00 0.52 0.40 -0.55 8.42 8.78 1mabB1 LYS 430 HA -0.01 -0.03 0.33 -0.75 4.32 3.86 1mabB1 LYS 430 HB2 -0.02 -0.01 0.13 -0.04 1.87 1.92 1mabB1 LYS 430 HB3 -0.04 0.01 0.10 -0.04 1.79 1.81 1mabB1 LYS 430 HG2 -0.07 0.38 0.19 -0.04 1.46 1.91 1mabB1 LYS 430 HG3 -0.08 -0.07 0.12 -0.04 1.46 1.38 1mabB1 LYS 430 HD2 -0.06 -0.04 0.05 -0.04 1.69 1.61 1mabB1 LYS 430 HD3 -0.04 -0.07 -0.11 -0.04 1.68 1.42 1mabB1 LYS 430 HE2 -0.11 0.05 0.07 -0.04 2.99 2.96 1mabB1 LYS 430 HE3 -0.08 0.00 0.07 -0.04 2.99 2.94 1mabB1 LEU 431 H -0.00 0.14 0.05 -0.55 8.37 8.01 1mabB1 LEU 431 HA 0.03 0.11 0.49 -0.75 4.35 4.22 1mabB1 LEU 431 HB2 0.01 -0.07 0.08 -0.04 1.64 1.62 1mabB1 LEU 431 HB3 0.00 0.08 0.26 -0.04 1.64 1.94 1mabB1 LEU 431 HG 0.07 0.10 -0.54 -0.04 1.64 1.23 1mabB1 LEU 431 HD13 0.00 -0.03 0.04 -0.04 0.93 0.90 1mabB1 LEU 431 HD23 0.06 0.05 0.21 -0.04 0.89 1.17 1mabB1 VAL 432 H -0.00 0.17 0.08 -0.55 8.24 7.94 1mabB1 VAL 432 HA -0.01 0.07 0.37 -0.75 4.13 3.81 1mabB1 VAL 432 HB -0.02 0.31 0.48 -0.04 2.12 2.85 1mabB1 VAL 432 HG13 -0.01 -0.03 -0.32 -0.04 0.97 0.57 1mabB1 VAL 432 HG23 -0.01 -0.03 -0.13 -0.04 0.95 0.74 1mabB1 PRO 433 HA -0.02 -0.05 0.43 -0.51 4.44 4.30 1mabB1 PRO 433 HB2 -0.01 0.01 0.11 -0.04 2.28 2.36 1mabB1 PRO 433 HB3 -0.01 0.10 0.07 -0.04 2.02 2.14 1mabB1 PRO 433 HG2 -0.01 -0.02 0.13 -0.04 2.03 2.09 1mabB1 PRO 433 HG3 -0.00 0.10 0.09 -0.04 2.03 2.17 1mabB1 PRO 433 HD2 -0.01 0.08 0.16 -0.04 3.68 3.87 1mabB1 PRO 433 HD3 -0.01 0.19 0.15 -0.04 3.65 3.93 1mabB1 LEU 434 H -0.03 0.20 0.22 -0.55 8.37 8.22 1mabB1 LEU 434 HA -0.03 0.04 0.35 -0.75 4.35 3.96 1mabB1 LEU 434 HB2 -0.01 0.01 -0.03 -0.04 1.64 1.56 1mabB1 LEU 434 HB3 -0.02 -0.01 0.02 -0.04 1.64 1.59 1mabB1 LEU 434 HG -0.03 -0.10 -0.08 -0.04 1.64 1.39 1mabB1 LEU 434 HD13 -0.02 0.03 -0.02 -0.04 0.93 0.88 1mabB1 LEU 434 HD23 -0.09 0.03 -0.00 -0.04 0.89 0.79 1mabB1 LYS 435 H -0.01 0.24 0.36 -0.55 8.42 8.46 1mabB1 LYS 435 HA 0.00 0.01 0.44 -0.75 4.32 4.01 1mabB1 LYS 435 HB2 -0.01 0.11 -0.04 -0.04 1.87 1.89 1mabB1 LYS 435 HB3 -0.01 0.02 -0.21 -0.04 1.79 1.55 1mabB1 LYS 435 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.41 1mabB1 LYS 435 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 1mabB1 LYS 435 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1mabB1 LYS 435 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 1mabB1 LYS 435 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1mabB1 LYS 435 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1mabB1 GLU 436 H -0.01 0.21 0.24 -0.55 8.60 8.49 1mabB1 GLU 436 HA 0.01 0.12 0.80 -0.75 4.29 4.46 1mabB1 GLU 436 HB2 -0.02 0.03 0.18 -0.04 2.09 2.24 1mabB1 GLU 436 HB3 -0.00 -0.01 0.24 -0.04 1.99 2.18 1mabB1 GLU 436 HG2 -0.00 -0.02 0.00 -0.04 2.34 2.28 1mabB1 GLU 436 HG3 -0.00 0.00 0.03 -0.04 2.34 2.33 1mabB1 THR 437 H 0.01 0.24 -0.57 -0.55 8.28 7.41 1mabB1 THR 437 HA 0.03 0.07 0.56 -0.75 4.39 4.29 1mabB1 THR 437 HB 0.04 -0.02 -0.03 -0.04 4.32 4.27 1mabB1 THR 437 HG23 0.00 0.05 0.04 -0.04 1.22 1.27 1mabB1 ILE 438 H 0.03 0.11 -0.16 -0.55 8.25 7.69 1mabB1 ILE 438 HA 0.06 0.05 0.36 -0.75 4.18 3.90 1mabB1 ILE 438 HB 0.03 0.05 0.04 -0.04 1.89 1.97 1mabB1 ILE 438 HG12 0.04 -0.01 0.00 -0.04 1.49 1.48 1mabB1 ILE 438 HG13 0.03 0.01 0.03 -0.04 1.21 1.23 1mabB1 ILE 438 HG23 0.04 0.01 -0.01 -0.04 0.93 0.92 1mabB1 ILE 438 HD13 0.03 0.01 0.02 -0.04 0.88 0.90 1mabB1 LYS 439 H 0.07 0.13 0.05 -0.55 8.42 8.11 1mabB1 LYS 439 HA 0.09 0.03 0.36 -0.75 4.32 4.04 1mabB1 LYS 439 HB2 0.06 -0.05 -0.17 -0.04 1.87 1.67 1mabB1 LYS 439 HB3 0.06 0.17 0.15 -0.04 1.79 2.13 1mabB1 LYS 439 HG2 0.11 -0.00 -0.02 -0.04 1.46 1.50 1mabB1 LYS 439 HG3 0.08 -0.01 -0.02 -0.04 1.46 1.47 1mabB1 LYS 439 HD2 0.12 0.06 -0.24 -0.04 1.69 1.60 1mabB1 LYS 439 HD3 0.18 0.01 -0.07 -0.04 1.68 1.76 1mabB1 LYS 439 HE2 0.07 -0.02 -0.01 -0.04 2.99 3.00 1mabB1 LYS 439 HE3 0.05 0.05 0.08 -0.04 2.99 3.13 1mabB1 GLY 440 H 0.06 0.56 0.22 -0.55 8.43 8.73 1mabB1 GLY 440 HA2 0.04 -0.01 0.28 -0.51 4.01 3.82 1mabB1 GLY 440 HA3 0.04 0.06 0.38 -0.51 4.01 3.97 1mabB1 PHE 441 H 0.25 0.29 -0.01 -0.55 8.34 8.32 1mabB1 PHE 441 HA 0.25 0.12 0.43 -0.75 4.62 4.66 1mabB1 PHE 441 HB2 0.11 -0.01 0.13 -0.04 3.15 3.35 1mabB1 PHE 441 HB3 0.06 -0.02 -0.04 -0.04 3.06 3.03 1mabB1 PHE 441 HD2 0.00 -0.07 0.07 -0.04 7.28 7.23 1mabB1 PHE 441 HE2 -0.19 0.02 -0.05 -0.04 7.38 7.12 1mabB1 PHE 441 HZ -0.13 0.13 0.03 -0.04 7.32 7.31 1mabB1 GLN 442 H 0.18 0.05 -0.35 -0.55 8.47 7.81 1mabB1 GLN 442 HA 0.04 0.04 0.29 -0.75 4.36 3.97 1mabB1 GLN 442 HB2 0.09 0.09 0.08 -0.04 2.15 2.38 1mabB1 GLN 442 HB3 0.06 -0.00 0.02 -0.04 2.02 2.05 1mabB1 GLN 442 HG2 0.05 0.05 -0.03 -0.04 2.40 2.43 1mabB1 GLN 442 HG3 0.09 -0.01 -0.03 -0.04 2.39 2.41 1mabB1 GLN 442 HE21 0.04 -0.03 0.01 -0.04 6.97 6.95 1mabB1 GLN 442 HE22 0.04 0.10 -0.00 -0.04 7.69 7.78 1mabB1 GLN 443 H 0.16 0.60 -0.27 -0.55 8.47 8.42 1mabB1 GLN 443 HA 0.12 -0.15 0.30 -0.75 4.36 3.88 1mabB1 GLN 443 HB2 0.22 0.23 0.13 -0.04 2.15 2.69 1mabB1 GLN 443 HB3 0.26 0.11 -0.20 -0.04 2.02 2.14 1mabB1 GLN 443 HG2 0.17 0.42 -0.16 -0.04 2.40 2.79 1mabB1 GLN 443 HG3 0.32 -0.10 -0.16 -0.04 2.39 2.40 1mabB1 GLN 443 HE21 0.10 -0.03 -0.04 -0.04 6.97 6.96 1mabB1 GLN 443 HE22 0.23 0.01 -0.10 -0.04 7.69 7.79 1mabB1 ILE 444 H 0.19 0.21 -0.11 -0.55 8.25 8.00 1mabB1 ILE 444 HA 0.09 0.00 0.30 -0.75 4.18 3.83 1mabB1 ILE 444 HB 0.10 -0.02 0.19 -0.04 1.89 2.11 1mabB1 ILE 444 HG12 0.24 0.03 0.18 -0.04 1.49 1.90 1mabB1 ILE 444 HG13 -0.46 0.01 0.04 -0.04 1.21 0.77 1mabB1 ILE 444 HG23 -0.11 0.02 -0.04 -0.04 0.93 0.76 1mabB1 ILE 444 HD13 0.15 -0.01 0.02 -0.04 0.88 1.00 1mabB1 LEU 445 H 0.01 0.20 -0.01 -0.55 8.37 8.02 1mabB1 LEU 445 HA -0.04 0.08 0.31 -0.75 4.35 3.95 1mabB1 LEU 445 HB2 -0.05 -0.02 0.09 -0.04 1.64 1.63 1mabB1 LEU 445 HB3 -0.05 -0.01 -0.03 -0.04 1.64 1.50 1mabB1 LEU 445 HG -0.14 -0.03 0.03 -0.04 1.64 1.46 1mabB1 LEU 445 HD13 -0.18 -0.03 -0.07 -0.04 0.93 0.62 1mabB1 LEU 445 HD23 -0.10 0.03 -0.02 -0.04 0.89 0.76 1mabB1 ALA 446 H 0.03 0.31 -0.19 -0.55 8.40 8.00 1mabB1 ALA 446 HA 0.01 0.05 0.58 -0.75 4.34 4.22 1mabB1 ALA 446 HB3 0.03 -0.05 0.11 -0.04 1.41 1.46 1mabB1 GLY 447 H 0.05 0.61 -0.04 -0.55 8.43 8.51 1mabB1 GLY 447 HA2 0.05 0.11 0.32 -0.51 4.01 3.98 1mabB1 GLY 447 HA3 0.04 0.10 0.85 -0.51 4.01 4.48 1mabB1 ASP 448 H 0.08 0.17 0.01 -0.55 8.40 8.10 1mabB1 ASP 448 HA 0.07 0.01 0.39 -0.75 4.63 4.35 1mabB1 ASP 448 HB2 0.14 -0.10 0.14 -0.04 2.71 2.84 1mabB1 ASP 448 HB3 0.11 -0.06 0.04 -0.04 2.70 2.74 1mabB1 TYR 449 H 0.10 0.10 0.10 -0.55 8.29 8.04 1mabB1 TYR 449 HA 0.20 -0.05 0.34 -0.75 4.56 4.30 1mabB1 TYR 449 HB2 0.13 -0.06 -0.59 -0.04 3.06 2.50 1mabB1 TYR 449 HB3 0.16 0.08 -0.01 -0.04 2.98 3.17 1mabB1 TYR 449 HD2 0.08 0.01 -0.04 -0.04 7.15 7.16 1mabB1 TYR 449 HE2 0.03 -0.04 -0.03 -0.04 6.85 6.77 1mabB1 ASP 450 H 0.24 0.49 -0.69 -0.55 8.40 7.90 1mabB1 ASP 450 HA 0.18 -0.09 0.37 -0.75 4.63 4.34 1mabB1 ASP 450 HB2 0.09 -0.09 0.05 -0.04 2.71 2.73 1mabB1 ASP 450 HB3 0.12 0.09 -0.01 -0.04 2.70 2.86 1mabB1 HIS 451 H 0.09 0.05 0.22 -0.55 8.41 8.22 1mabB1 HIS 451 HA 0.06 0.08 0.26 -0.75 4.63 4.28 1mabB1 HIS 451 HB2 0.05 -0.07 0.13 -0.04 3.26 3.33 1mabB1 HIS 451 HB3 0.05 0.37 0.52 -0.04 3.20 4.10 1mabB1 HIS 451 HD2 0.04 -0.04 -0.15 -0.04 6.97 6.78 1mabB1 HIS 451 HE1 0.01 -0.14 -0.04 -0.04 7.75 7.53 1mabB1 LEU 452 H -0.28 0.10 0.16 -0.55 8.37 7.80 1mabB1 LEU 452 HA -0.12 0.08 0.43 -0.75 4.35 3.99 1mabB1 LEU 452 HB2 -0.02 -0.03 0.10 -0.04 1.64 1.65 1mabB1 LEU 452 HB3 -0.05 0.07 -0.09 -0.04 1.64 1.53 1mabB1 LEU 452 HG -0.20 0.01 0.02 -0.04 1.64 1.43 1mabB1 LEU 452 HD13 -0.33 -0.03 0.03 -0.04 0.93 0.56 1mabB1 LEU 452 HD23 -0.07 -0.03 -0.16 -0.04 0.89 0.59 1mabB1 PRO 453 HA 0.05 0.09 0.29 -0.51 4.44 4.36 1mabB1 PRO 453 HB2 0.03 -0.00 0.10 -0.04 2.28 2.36 1mabB1 PRO 453 HB3 0.03 0.02 0.12 -0.04 2.02 2.16 1mabB1 PRO 453 HG2 0.02 0.03 0.08 -0.04 2.03 2.11 1mabB1 PRO 453 HG3 0.04 0.06 0.13 -0.04 2.03 2.21 1mabB1 PRO 453 HD2 -0.01 0.06 0.13 -0.04 3.68 3.82 1mabB1 PRO 453 HD3 0.02 0.15 0.25 -0.04 3.65 4.03 1mabB1 GLU 454 H 0.07 0.24 0.03 -0.55 8.60 8.39 1mabB1 GLU 454 HA 0.09 0.12 0.44 -0.75 4.29 4.18 1mabB1 GLU 454 HB2 0.05 -0.08 -0.01 -0.04 2.09 2.01 1mabB1 GLU 454 HB3 0.07 0.08 0.15 -0.04 1.99 2.25 1mabB1 GLU 454 HG2 0.06 0.17 0.09 -0.04 2.34 2.61 1mabB1 GLU 454 HG3 0.06 -0.09 0.02 -0.04 2.34 2.29 1mabB1 GLN 455 H 0.06 0.16 0.21 -0.55 8.47 8.36 1mabB1 GLN 455 HA 0.16 0.11 0.23 -0.75 4.36 4.10 1mabB1 GLN 455 HB2 0.02 0.01 0.09 -0.04 2.15 2.23 1mabB1 GLN 455 HB3 -0.01 -0.07 0.11 -0.04 2.02 2.02 1mabB1 GLN 455 HG2 0.05 0.05 0.05 -0.04 2.40 2.51 1mabB1 GLN 455 HG3 -0.00 0.02 0.07 -0.04 2.39 2.44 1mabB1 GLN 455 HE21 -0.22 -0.01 0.02 -0.04 6.97 6.71 1mabB1 GLN 455 HE22 -0.09 -0.03 0.02 -0.04 7.69 7.55 1mabB1 ALA 456 H 0.09 0.51 -0.89 -0.55 8.40 7.57 1mabB1 ALA 456 HA 0.06 -0.02 0.35 -0.75 4.34 3.97 1mabB1 ALA 456 HB3 0.03 0.00 -0.14 -0.04 1.41 1.26 1mabB1 PHE 457 H 0.25 0.59 -0.52 -0.55 8.34 8.11 1mabB1 PHE 457 HA 0.04 0.05 0.67 -0.75 4.62 4.63 1mabB1 PHE 457 HB2 0.07 -0.06 -0.14 -0.04 3.15 2.98 1mabB1 PHE 457 HB3 0.14 0.09 0.19 -0.04 3.06 3.44 1mabB1 PHE 457 HD2 0.07 0.02 -0.13 -0.04 7.28 7.19 1mabB1 PHE 457 HE2 -0.20 -0.14 -0.34 -0.04 7.38 6.65 1mabB1 PHE 457 HZ -0.54 -0.12 -1.01 -0.04 7.32 5.61 1mabB1 TYR 458 H 0.32 0.08 -0.21 -0.55 8.29 7.93 1mabB1 TYR 458 HA 0.09 0.26 0.97 -0.75 4.56 5.13 1mabB1 TYR 458 HB2 0.08 0.02 0.04 -0.04 3.06 3.17 1mabB1 TYR 458 HB3 0.09 -0.06 0.16 -0.04 2.98 3.12 1mabB1 TYR 458 HD2 0.07 -0.03 -0.01 -0.04 7.15 7.14 1mabB1 TYR 458 HE2 0.05 0.02 -0.00 -0.04 6.85 6.88 1mabB1 MET 459 H 0.28 0.09 0.05 -0.55 8.47 8.34 1mabB1 MET 459 HA -0.16 0.28 0.71 -0.75 4.52 4.59 1mabB1 MET 459 HB2 0.20 -0.06 0.20 -0.04 2.15 2.46 1mabB1 MET 459 HB3 0.30 0.04 0.08 -0.04 2.03 2.41 1mabB1 MET 459 HG2 0.26 -0.01 0.11 -0.04 2.63 2.95 1mabB1 MET 459 HG3 0.18 -0.04 0.09 -0.04 2.56 2.75 1mabB1 MET 459 HE3 0.21 0.02 0.02 -0.04 2.10 2.31 1mabB1 VAL 460 H -0.04 0.64 -0.54 -0.55 8.24 7.76 1mabB1 VAL 460 HA -0.08 -0.03 0.38 -0.75 4.13 3.65 1mabB1 VAL 460 HB 0.09 -0.07 -0.19 -0.04 2.12 1.92 1mabB1 VAL 460 HG13 -0.08 0.09 0.10 -0.04 0.97 1.03 1mabB1 VAL 460 HG23 0.20 -0.01 -0.42 -0.04 0.95 0.67 1mabB1 GLY 461 H -0.13 0.00 0.07 -0.55 8.43 7.83 1mabB1 GLY 461 HA2 -0.51 0.27 0.75 -0.51 4.01 4.01 1mabB1 GLY 461 HA3 -0.29 0.10 0.32 -0.51 4.01 3.63 1mabB1 PRO 462 HA -0.30 0.02 0.50 -0.51 4.44 4.14 1mabB1 PRO 462 HB2 -0.10 -0.05 0.15 -0.04 2.28 2.24 1mabB1 PRO 462 HB3 -0.11 0.01 0.10 -0.04 2.02 1.98 1mabB1 PRO 462 HG2 -0.09 0.02 0.11 -0.04 2.03 2.03 1mabB1 PRO 462 HG3 -0.12 0.11 0.11 -0.04 2.03 2.09 1mabB1 PRO 462 HD2 -0.12 0.03 0.20 -0.04 3.68 3.75 1mabB1 PRO 462 HD3 -0.16 0.19 0.23 -0.04 3.65 3.86 1mabB1 ILE 463 H -0.38 0.16 0.22 -0.55 8.25 7.70 1mabB1 ILE 463 HA 0.22 0.20 0.24 -0.75 4.18 4.09 1mabB1 ILE 463 HB -0.09 0.07 0.07 -0.04 1.89 1.90 1mabB1 ILE 463 HG12 -0.78 -0.09 -0.09 -0.04 1.49 0.49 1mabB1 ILE 463 HG13 0.11 0.09 0.04 -0.04 1.21 1.41 1mabB1 ILE 463 HG23 -0.18 -0.02 -0.04 -0.04 0.93 0.65 1mabB1 ILE 463 HD13 -0.09 0.03 -0.02 -0.04 0.88 0.76 1mabB1 GLU 464 H -0.13 0.07 -0.39 -0.55 8.60 7.59 1mabB1 GLU 464 HA -0.13 0.03 0.34 -0.75 4.29 3.78 1mabB1 GLU 464 HB2 -0.08 0.05 0.00 -0.04 2.09 2.02 1mabB1 GLU 464 HB3 -0.05 -0.00 0.05 -0.04 1.99 1.95 1mabB1 GLU 464 HG2 -0.04 0.01 0.03 -0.04 2.34 2.30 1mabB1 GLU 464 HG3 -0.06 -0.02 0.05 -0.04 2.34 2.27 1mabB1 GLU 465 H -0.15 0.64 -0.26 -0.55 8.60 8.28 1mabB1 GLU 465 HA -0.17 -0.03 0.30 -0.75 4.29 3.63 1mabB1 GLU 465 HB2 -0.19 0.16 -0.15 -0.04 2.09 1.88 1mabB1 GLU 465 HB3 -0.17 0.02 -0.06 -0.04 1.99 1.73 1mabB1 GLU 465 HG2 -0.09 -0.07 -0.05 -0.04 2.34 2.08 1mabB1 GLU 465 HG3 -0.09 0.05 0.04 -0.04 2.34 2.29 1mabB1 ALA 466 H -0.59 0.63 -0.33 -0.55 8.40 7.56 1mabB1 ALA 466 HA -0.98 0.16 0.27 -0.75 4.34 3.03 1mabB1 ALA 466 HB3 -0.37 0.00 0.07 -0.04 1.41 1.07 1mabB1 VAL 467 H -0.14 0.27 -0.07 -0.55 8.24 7.76 1mabB1 VAL 467 HA -0.04 0.12 0.57 -0.75 4.13 4.02 1mabB1 VAL 467 HB 0.02 0.07 0.08 -0.04 2.12 2.24 1mabB1 VAL 467 HG13 0.02 -0.01 -0.02 -0.04 0.97 0.92 1mabB1 VAL 467 HG23 0.18 0.01 0.03 -0.04 0.95 1.13 1mabB1 ALA 468 H -0.14 0.29 -0.23 -0.55 8.40 7.77 1mabB1 ALA 468 HA -0.06 0.01 0.43 -0.75 4.34 3.98 1mabB1 ALA 468 HB3 -0.09 -0.03 0.06 -0.04 1.41 1.31 1mabB1 LYS 469 H -0.16 0.07 -0.84 -0.55 8.42 6.94 1mabB1 LYS 469 HA -0.07 0.04 0.85 -0.75 4.32 4.39 1mabB1 LYS 469 HB2 -0.20 0.03 -0.03 -0.04 1.87 1.63 1mabB1 LYS 469 HB3 -0.20 0.17 0.09 -0.04 1.79 1.80 1mabB1 LYS 469 HG2 -0.04 -0.15 0.11 -0.04 1.46 1.35 1mabB1 LYS 469 HG3 -0.05 0.02 0.02 -0.04 1.46 1.41 1mabB1 LYS 469 HD2 -0.04 0.26 0.03 -0.04 1.69 1.89 1mabB1 LYS 469 HD3 -0.03 -0.24 -0.05 -0.04 1.68 1.32 1mabB1 LYS 469 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1mabB1 LYS 469 HE3 0.02 -0.12 0.02 -0.04 2.99 2.86 1mabB1 ALA 470 H -0.10 0.24 0.03 -0.55 8.40 8.02 1mabB1 ALA 470 HA -0.04 0.21 0.39 -0.75 4.34 4.15 1mabB1 ALA 470 HB3 -0.03 0.02 0.17 -0.04 1.41 1.52 1mabB1 ASP 471 H -0.04 0.12 -0.62 -0.55 8.40 7.31 1mabB1 ASP 471 HA -0.01 0.04 0.44 -0.75 4.63 4.35 1mabB1 ASP 471 HB2 -0.01 -0.04 -0.08 -0.04 2.71 2.53 1mabB1 ASP 471 HB3 -0.02 -0.04 -0.01 -0.04 2.70 2.59 1mabB1 LYS 472 H -0.03 0.11 -0.27 -0.55 8.42 7.68 1mabB1 LYS 472 HA -0.00 -0.07 0.38 -0.75 4.32 3.87 1mabB1 LYS 472 HB2 -0.02 -0.01 0.25 -0.04 1.87 2.04 1mabB1 LYS 472 HB3 -0.01 0.07 0.11 -0.04 1.79 1.92 1mabB1 LYS 472 HG2 0.01 0.00 0.05 -0.04 1.46 1.48 1mabB1 LYS 472 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 1mabB1 LYS 472 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 1mabB1 LYS 472 HD3 -0.01 0.08 0.09 -0.04 1.68 1.80 1mabB1 LYS 472 HE2 0.02 0.02 0.04 -0.04 2.99 3.02 1mabB1 LYS 472 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 1mabB1 LEU 473 H -0.01 0.63 -0.12 -0.55 8.37 8.32 1mabB1 LEU 473 HA 0.00 0.07 0.86 -0.75 4.35 4.53 1mabB1 LEU 473 HB2 0.00 0.03 0.13 -0.04 1.64 1.76 1mabB1 LEU 473 HB3 0.01 0.03 0.02 -0.04 1.64 1.66 1mabB1 LEU 473 HG 0.01 -0.01 -0.03 -0.04 1.64 1.57 1mabB1 LEU 473 HD13 0.02 -0.02 -0.22 -0.04 0.93 0.66 1mabB1 LEU 473 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 1mabB1 ALA 474 H 0.01 0.05 0.02 -0.55 8.40 7.93 1mabB1 ALA 474 HA 0.00 0.28 0.96 -0.75 4.34 4.83 1mabB1 ALA 474 HB3 0.00 -0.03 0.09 -0.04 1.41 1.44 1mabB1 GLU 475 H 0.02 0.15 0.06 -0.55 8.60 8.27 1mabB1 GLU 475 HA 0.03 -0.01 0.47 -0.75 4.29 4.03 1mabB1 GLU 475 HB2 0.03 -0.04 0.01 -0.04 2.09 2.05 1mabB1 GLU 475 HB3 0.02 0.13 0.16 -0.04 1.99 2.26 1mabB1 GLU 475 HG2 0.02 0.03 -0.06 -0.04 2.34 2.30 1mabB1 GLU 475 HG3 0.02 0.07 -0.54 -0.04 2.34 1.85 1mabB1 GLU 476 H 0.05 0.29 0.18 -0.55 8.60 8.56 1mabB1 GLU 476 HA 0.05 0.04 0.29 -0.75 4.29 3.92 1mabB1 GLU 476 HB2 0.03 0.37 0.09 -0.04 2.09 2.54 1mabB1 GLU 476 HB3 0.02 -0.04 -0.09 -0.04 1.99 1.83 1mabB1 GLU 476 HG2 0.02 -0.01 0.07 -0.04 2.34 2.38 1mabB1 GLU 476 HG3 0.04 -0.21 0.16 -0.04 2.34 2.29 1mabB1 HIS 477 H 0.08 0.21 0.06 -0.55 8.41 8.22 1mabB1 HIS 477 HA 0.01 0.08 0.13 -0.75 4.63 4.09 1mabB1 HIS 477 HB2 0.01 0.35 0.29 -0.04 3.26 3.87 1mabB1 HIS 477 HB3 0.01 -0.01 -0.05 -0.04 3.20 3.11 1mabB1 HIS 477 HD2 0.00 0.04 0.05 -0.04 6.97 7.02 1mabB1 HIS 477 HE1 0.00 -0.03 0.02 -0.04 7.75 7.70