============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 27 0.840 51.577 88.519 27.814 -99.200 -91.000 PHE 29 1.000 47.210 90.266 32.594 -99.200 -91.000 TRP 36 1.040 48.849 81.762 39.434 -99.200 -91.000 TRP6 36 1.020 50.459 83.072 40.527 -99.200 -91.000 TRP 47 1.040 47.666 73.549 35.874 -99.200 -91.000 TRP6 47 1.020 45.393 73.081 36.083 -99.200 -91.000 TYR 50 0.840 44.054 79.053 31.400 -99.200 -91.000 TYR 57 0.840 38.270 85.792 35.965 -99.200 -91.000 TYR 60 0.840 40.424 78.001 41.730 -99.200 -91.000 PHE 64 1.000 47.627 72.772 44.950 -99.200 -91.000 TYR 80 0.840 46.983 90.731 42.180 -99.200 -91.000 TYR 94 0.840 53.222 78.141 46.176 -99.200 -91.000 PHE 95 1.000 59.034 78.049 39.630 -99.200 -91.000 TYR 101 0.840 44.992 76.713 19.627 -99.200 -91.000 TYR 102 0.840 51.866 74.345 16.822 -99.200 -91.000 TYR 106 0.840 45.454 76.793 25.431 -99.200 -91.000 PHE 108 1.000 51.363 75.204 31.398 -99.200 -91.000 TYR 110 0.840 58.067 84.009 26.520 -99.200 -91.000 TRP 111 1.040 57.503 78.222 32.556 -99.200 -91.000 TRP6 111 1.020 56.581 76.747 34.132 -99.200 -91.000 TYR 130 0.840 79.800 79.748 67.197 -99.200 -91.000 TYR 153 0.840 71.543 81.654 58.076 -99.200 -91.000 PHE 154 1.000 63.225 82.449 59.386 -99.200 -91.000 TRP 162 1.040 86.298 81.430 53.219 -99.200 -91.000 TRP6 162 1.020 87.153 80.972 55.342 -99.200 -91.000 HIS 172 0.900 84.672 72.662 47.963 -99.200 -91.000 PHE 174 1.000 80.361 72.036 52.234 -99.200 -91.000 TYR 183 0.840 67.069 78.804 56.618 -99.200 -91.000 HIS 207 0.900 70.611 87.194 58.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 6fabH1 GLU 1 HA 0.01 -0.08 0.20 -0.75 4.29 3.67 6fabH1 GLU 1 HB2 0.02 -0.05 0.05 -0.04 2.09 2.07 6fabH1 GLU 1 HB3 0.01 -0.02 -0.06 -0.04 1.99 1.88 6fabH1 GLU 1 HG2 0.07 -0.04 0.03 -0.04 2.34 2.35 6fabH1 GLU 1 HG3 0.06 -0.03 -0.02 -0.04 2.34 2.31 6fabH1 VAL 2 H -0.32 -0.00 0.12 -0.55 8.24 7.49 6fabH1 VAL 2 HA -0.02 0.19 0.81 -0.75 4.13 4.36 6fabH1 VAL 2 HB 0.28 0.01 -0.01 -0.04 2.12 2.36 6fabH1 VAL 2 HG13 -0.20 0.05 -0.06 -0.04 0.97 0.71 6fabH1 VAL 2 HG23 -0.87 -0.03 -0.17 -0.04 0.95 -0.16 6fabH1 GLN 3 H 0.03 0.60 0.35 -0.55 8.47 8.91 6fabH1 GLN 3 HA 0.04 0.16 0.88 -0.75 4.36 4.69 6fabH1 GLN 3 HB2 -0.00 -0.04 -0.10 -0.04 2.15 1.97 6fabH1 GLN 3 HB3 0.02 -0.05 -0.11 -0.04 2.02 1.84 6fabH1 GLN 3 HG2 0.04 -0.01 -0.11 -0.04 2.40 2.28 6fabH1 GLN 3 HG3 0.01 0.13 -0.72 -0.04 2.39 1.77 6fabH1 GLN 3 HE21 -0.00 -0.06 -0.07 -0.04 6.97 6.79 6fabH1 GLN 3 HE22 -0.01 0.19 -0.12 -0.04 7.69 7.71 6fabH1 LEU 4 H 0.06 0.27 0.07 -0.55 8.37 8.23 6fabH1 LEU 4 HA 0.01 0.27 0.61 -0.75 4.35 4.49 6fabH1 LEU 4 HB2 0.08 -0.00 -0.25 -0.04 1.64 1.43 6fabH1 LEU 4 HB3 0.03 -0.09 -0.12 -0.04 1.64 1.42 6fabH1 LEU 4 HG -0.02 -0.00 -0.26 -0.04 1.64 1.31 6fabH1 LEU 4 HD13 0.14 0.03 -0.26 -0.04 0.93 0.80 6fabH1 LEU 4 HD23 -0.05 -0.01 -0.35 -0.04 0.89 0.45 6fabH1 GLN 5 H -0.02 0.69 0.25 -0.55 8.47 8.84 6fabH1 GLN 5 HA 0.02 0.11 0.86 -0.75 4.36 4.60 6fabH1 GLN 5 HB2 -0.02 0.13 0.17 -0.04 2.15 2.39 6fabH1 GLN 5 HB3 -0.01 -0.00 0.05 -0.04 2.02 2.02 6fabH1 GLN 5 HG2 -0.01 0.00 -0.03 -0.04 2.40 2.33 6fabH1 GLN 5 HG3 0.01 0.03 0.01 -0.04 2.39 2.40 6fabH1 GLN 5 HE21 0.01 0.00 -0.12 -0.04 6.97 6.82 6fabH1 GLN 5 HE22 -0.01 0.01 -0.09 -0.04 7.69 7.57 6fabH1 GLN 6 H 0.03 0.08 0.26 -0.55 8.47 8.29 6fabH1 GLN 6 HA 0.04 0.37 1.33 -0.75 4.36 5.34 6fabH1 GLN 6 HB2 0.05 -0.00 0.00 -0.04 2.15 2.16 6fabH1 GLN 6 HB3 0.10 0.08 0.12 -0.04 2.02 2.28 6fabH1 GLN 6 HG2 -0.03 0.06 -0.04 -0.04 2.40 2.35 6fabH1 GLN 6 HG3 0.02 -0.08 -0.03 -0.04 2.39 2.26 6fabH1 GLN 6 HE21 0.14 0.38 -0.03 -0.04 6.97 7.42 6fabH1 GLN 6 HE22 0.21 0.07 -0.11 -0.04 7.69 7.82 6fabH1 SER 7 H 0.07 0.50 0.29 -0.55 8.46 8.77 6fabH1 SER 7 HA 0.05 -0.01 0.07 -0.75 4.49 3.85 6fabH1 SER 7 HB2 0.03 0.10 0.29 -0.04 3.95 4.32 6fabH1 SER 7 HB3 0.03 0.02 0.05 -0.04 3.93 3.99 6fabH1 GLY 8 H 0.05 0.18 0.03 -0.55 8.43 8.14 6fabH1 GLY 8 HA2 0.05 0.20 0.55 -0.51 4.01 4.31 6fabH1 GLY 8 HA3 0.04 -0.05 0.39 -0.51 4.01 3.88 6fabH1 VAL 9 H -0.00 0.10 0.05 -0.55 8.24 7.84 6fabH1 VAL 9 HA 0.02 0.14 0.94 -0.75 4.13 4.48 6fabH1 VAL 9 HB -0.00 -0.09 0.15 -0.04 2.12 2.13 6fabH1 VAL 9 HG13 0.02 -0.00 -0.19 -0.04 0.97 0.76 6fabH1 VAL 9 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 6fabH1 GLU 10 H 0.03 0.10 0.18 -0.55 8.60 8.36 6fabH1 GLU 10 HA 0.05 0.29 0.86 -0.75 4.29 4.73 6fabH1 GLU 10 HB2 0.04 -0.01 0.12 -0.04 2.09 2.19 6fabH1 GLU 10 HB3 0.04 0.22 0.18 -0.04 1.99 2.38 6fabH1 GLU 10 HG2 0.03 -0.04 0.16 -0.04 2.34 2.44 6fabH1 GLU 10 HG3 0.02 0.02 0.11 -0.04 2.34 2.45 6fabH1 LEU 11 H 0.06 0.09 0.15 -0.55 8.37 8.12 6fabH1 LEU 11 HA 0.12 0.32 1.01 -0.75 4.35 5.04 6fabH1 LEU 11 HB2 0.11 -0.04 0.18 -0.04 1.64 1.85 6fabH1 LEU 11 HB3 0.21 0.08 0.01 -0.04 1.64 1.91 6fabH1 LEU 11 HG 0.23 0.03 -0.02 -0.04 1.64 1.84 6fabH1 LEU 11 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.82 6fabH1 LEU 11 HD23 0.04 -0.01 0.05 -0.04 0.89 0.93 6fabH1 VAL 12 H 0.08 0.71 0.34 -0.55 8.24 8.82 6fabH1 VAL 12 HA 0.04 0.15 0.87 -0.75 4.13 4.43 6fabH1 VAL 12 HB 0.02 -0.00 -0.02 -0.04 2.12 2.07 6fabH1 VAL 12 HG13 0.02 -0.02 -0.37 -0.04 0.97 0.56 6fabH1 VAL 12 HG23 0.03 -0.00 -0.32 -0.04 0.95 0.62 6fabH1 ARG 13 H 0.01 0.12 0.18 -0.55 8.46 8.22 6fabH1 ARG 13 HA -0.00 0.37 0.77 -0.75 4.34 4.73 6fabH1 ARG 13 HB2 0.00 -0.06 0.07 -0.04 1.90 1.88 6fabH1 ARG 13 HB3 -0.00 0.02 0.05 -0.04 1.80 1.83 6fabH1 ARG 13 HG2 -0.02 0.10 0.04 -0.04 1.67 1.75 6fabH1 ARG 13 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.61 6fabH1 ARG 13 HD2 -0.02 -0.02 0.20 -0.04 3.22 3.34 6fabH1 ARG 13 HD3 -0.02 -0.02 0.08 -0.04 3.22 3.22 6fabH1 ALA 14 H -0.01 0.15 0.13 -0.55 8.40 8.12 6fabH1 ALA 14 HA 0.00 0.16 0.39 -0.75 4.34 4.14 6fabH1 ALA 14 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.45 6fabH1 GLY 15 H -0.00 0.50 0.26 -0.55 8.43 8.63 6fabH1 GLY 15 HA2 -0.01 -0.04 0.39 -0.51 4.01 3.84 6fabH1 GLY 15 HA3 -0.01 0.15 0.74 -0.51 4.01 4.39 6fabH1 SER 16 H -0.00 0.40 -0.31 -0.55 8.46 8.00 6fabH1 SER 16 HA -0.01 0.05 0.54 -0.75 4.49 4.31 6fabH1 SER 16 HB2 -0.00 0.06 0.13 -0.04 3.95 4.10 6fabH1 SER 16 HB3 -0.00 -0.01 -0.00 -0.04 3.93 3.88 6fabH1 SER 17 H -0.02 0.22 0.26 -0.55 8.46 8.38 6fabH1 SER 17 HA -0.04 0.33 0.80 -0.75 4.49 4.82 6fabH1 SER 17 HB2 -0.04 -0.05 0.05 -0.04 3.95 3.87 6fabH1 SER 17 HB3 -0.05 0.13 0.16 -0.04 3.93 4.14 6fabH1 VAL 18 H -0.07 0.41 0.32 -0.55 8.24 8.34 6fabH1 VAL 18 HA -0.04 0.16 0.59 -0.75 4.13 4.08 6fabH1 VAL 18 HB -0.05 -0.15 0.07 -0.04 2.12 1.94 6fabH1 VAL 18 HG13 -0.02 0.05 -0.17 -0.04 0.97 0.78 6fabH1 VAL 18 HG23 -0.12 0.02 -0.09 -0.04 0.95 0.72 6fabH1 LYS 19 H -0.04 0.20 0.14 -0.55 8.42 8.16 6fabH1 LYS 19 HA -0.10 0.33 1.02 -0.75 4.32 4.81 6fabH1 LYS 19 HB2 -0.08 -0.02 -0.03 -0.04 1.87 1.70 6fabH1 LYS 19 HB3 -0.05 -0.03 0.14 -0.04 1.79 1.81 6fabH1 LYS 19 HG2 0.02 0.17 -0.22 -0.04 1.46 1.39 6fabH1 LYS 19 HG3 -0.13 -0.03 -0.12 -0.04 1.46 1.14 6fabH1 LYS 19 HD2 -0.70 -0.01 -0.15 -0.04 1.69 0.78 6fabH1 LYS 19 HD3 -0.25 -0.03 -0.09 -0.04 1.68 1.28 6fabH1 LYS 19 HE2 -0.20 -0.02 -0.10 -0.04 2.99 2.64 6fabH1 LYS 19 HE3 -0.07 -0.03 -0.04 -0.04 2.99 2.81 6fabH1 MET 20 H -0.13 0.55 0.30 -0.55 8.47 8.65 6fabH1 MET 20 HA 0.05 0.04 0.74 -0.75 4.52 4.60 6fabH1 MET 20 HB2 -0.15 -0.02 0.01 -0.04 2.15 1.94 6fabH1 MET 20 HB3 0.13 0.03 -0.03 -0.04 2.03 2.11 6fabH1 MET 20 HG2 -0.00 -0.02 -0.09 -0.04 2.63 2.48 6fabH1 MET 20 HG3 -0.10 -0.09 -0.15 -0.04 2.56 2.18 6fabH1 MET 20 HE3 -0.08 0.02 -0.13 -0.04 2.10 1.88 6fabH1 SER 21 H 0.15 0.36 0.22 -0.55 8.46 8.65 6fabH1 SER 21 HA 0.00 0.31 1.00 -0.75 4.49 5.05 6fabH1 SER 21 HB2 0.07 0.15 0.18 -0.04 3.95 4.30 6fabH1 SER 21 HB3 -0.06 -0.04 0.02 -0.04 3.93 3.81 6fabH1 CYS 22 H -0.06 0.54 0.21 -0.55 8.50 8.65 6fabH1 CYS 22 HA -0.01 0.17 0.50 -0.75 4.58 4.49 6fabH1 CYS 22 HB2 -0.14 0.02 -0.12 -0.04 2.97 2.69 6fabH1 CYS 22 HB3 -0.04 0.01 0.02 -0.04 2.97 2.92 6fabH1 LYS 23 H -0.05 0.64 0.18 -0.55 8.42 8.63 6fabH1 LYS 23 HA -0.18 0.21 1.04 -0.75 4.32 4.62 6fabH1 LYS 23 HB2 -0.06 0.07 0.23 -0.04 1.87 2.08 6fabH1 LYS 23 HB3 -0.10 0.05 0.03 -0.04 1.79 1.73 6fabH1 LYS 23 HG2 -0.14 -0.13 -0.09 -0.04 1.46 1.05 6fabH1 LYS 23 HG3 -0.08 -0.03 -0.02 -0.04 1.46 1.30 6fabH1 LYS 23 HD2 -0.20 0.21 0.03 -0.04 1.69 1.69 6fabH1 LYS 23 HD3 -0.18 -0.06 -0.27 -0.04 1.68 1.13 6fabH1 LYS 23 HE2 -0.08 -0.10 -0.02 -0.04 2.99 2.75 6fabH1 LYS 23 HE3 -0.09 -0.07 -0.02 -0.04 2.99 2.77 6fabH1 ALA 24 H -0.26 0.58 0.45 -0.55 8.40 8.62 6fabH1 ALA 24 HA -0.03 0.31 1.08 -0.75 4.34 4.95 6fabH1 ALA 24 HB3 0.04 -0.03 0.07 -0.04 1.41 1.45 6fabH1 SER 25 H -0.07 0.52 0.46 -0.55 8.46 8.82 6fabH1 SER 25 HA -0.19 0.07 0.72 -0.75 4.49 4.33 6fabH1 SER 25 HB2 -0.08 -0.04 0.12 -0.04 3.95 3.91 6fabH1 SER 25 HB3 -0.09 0.08 -0.34 -0.04 3.93 3.54 6fabH1 GLY 26 H -0.09 0.13 0.17 -0.55 8.43 8.10 6fabH1 GLY 26 HA2 -0.02 0.04 0.32 -0.51 4.01 3.84 6fabH1 GLY 26 HA3 -0.00 0.30 0.58 -0.51 4.01 4.39 6fabH1 TYR 27 H -0.20 0.30 -0.10 -0.55 8.29 7.74 6fabH1 TYR 27 HA -0.01 0.10 0.55 -0.75 4.56 4.45 6fabH1 TYR 27 HB2 -0.01 -0.03 -0.02 -0.04 3.06 2.97 6fabH1 TYR 27 HB3 -0.06 0.13 -0.36 -0.04 2.98 2.64 6fabH1 TYR 27 HD2 -0.04 0.10 -0.34 -0.04 7.15 6.83 6fabH1 TYR 27 HE2 -0.01 0.04 -0.15 -0.04 6.85 6.69 6fabH1 THR 28 H 0.17 0.17 0.09 -0.55 8.28 8.16 6fabH1 THR 28 HA -0.01 0.11 0.53 -0.75 4.39 4.27 6fabH1 THR 28 HB 0.09 -0.01 0.16 -0.04 4.32 4.52 6fabH1 THR 28 HG23 0.04 -0.06 -0.07 -0.04 1.22 1.10 6fabH1 PHE 29 H 0.01 0.23 0.22 -0.55 8.34 8.24 6fabH1 PHE 29 HA -0.23 0.09 0.15 -0.75 4.62 3.88 6fabH1 PHE 29 HB2 -0.22 0.10 0.15 -0.04 3.15 3.14 6fabH1 PHE 29 HB3 -0.09 -0.03 0.09 -0.04 3.06 3.00 6fabH1 PHE 29 HD2 -0.09 0.00 -0.03 -0.04 7.28 7.11 6fabH1 PHE 29 HE2 -0.02 -0.04 -0.15 -0.04 7.38 7.13 6fabH1 PHE 29 HZ -0.03 -0.01 -0.39 -0.04 7.32 6.85 6fabH1 THR 30 H 0.08 0.05 -0.25 -0.55 8.28 7.62 6fabH1 THR 30 HA -0.14 0.07 0.27 -0.75 4.39 3.84 6fabH1 THR 30 HB 0.04 -0.05 0.06 -0.04 4.32 4.32 6fabH1 THR 30 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 6fabH1 SER 31 H 0.08 0.39 -0.40 -0.55 8.46 7.98 6fabH1 SER 31 HA 0.02 0.03 0.26 -0.75 4.49 4.04 6fabH1 SER 31 HB2 0.14 0.21 0.08 -0.04 3.95 4.34 6fabH1 SER 31 HB3 0.06 -0.03 0.11 -0.04 3.93 4.03 6fabH1 ASN 32 H -0.02 0.42 -0.32 -0.55 8.53 8.07 6fabH1 ASN 32 HA -0.01 0.11 0.98 -0.75 4.76 5.08 6fabH1 ASN 32 HB2 -0.09 -0.04 -0.04 -0.04 2.88 2.66 6fabH1 ASN 32 HB3 -0.13 0.15 0.09 -0.04 2.79 2.86 6fabH1 ASN 32 HD21 -0.05 -0.03 -0.12 -0.04 7.03 6.78 6fabH1 ASN 32 HD22 0.02 0.00 -0.25 -0.04 7.74 7.48 6fabH1 GLY 33 H -0.04 0.10 0.18 -0.55 8.43 8.12 6fabH1 GLY 33 HA2 -0.39 0.19 0.93 -0.51 4.01 4.23 6fabH1 GLY 33 HA3 -0.38 -0.04 0.33 -0.51 4.01 3.41 6fabH1 ILE 34 H -0.42 0.71 0.42 -0.55 8.25 8.41 6fabH1 ILE 34 HA -0.28 0.17 0.83 -0.75 4.18 4.14 6fabH1 ILE 34 HB -0.16 0.02 0.18 -0.04 1.89 1.88 6fabH1 ILE 34 HG12 -0.18 0.05 -0.28 -0.04 1.49 1.04 6fabH1 ILE 34 HG13 -0.01 -0.02 -0.05 -0.04 1.21 1.09 6fabH1 ILE 34 HG23 -0.40 -0.02 -0.13 -0.04 0.93 0.34 6fabH1 ILE 34 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.65 6fabH1 ASN 35 H -0.45 0.68 0.38 -0.55 8.53 8.59 6fabH1 ASN 35 HA -0.04 0.22 1.06 -0.75 4.76 5.25 6fabH1 ASN 35 HB2 -0.71 0.02 0.04 -0.04 2.88 2.19 6fabH1 ASN 35 HB3 -0.15 0.01 0.05 -0.04 2.79 2.66 6fabH1 ASN 35 HD21 -0.20 -0.05 -0.22 -0.04 7.03 6.51 6fabH1 ASN 35 HD22 -0.66 0.10 -0.30 -0.04 7.74 6.84 6fabH1 TRP 36 H -0.04 0.32 0.30 -0.55 7.97 8.01 6fabH1 TRP 36 HA -0.05 0.41 1.05 -0.75 4.62 5.28 6fabH1 TRP 36 HB2 -0.20 -0.12 0.03 -0.04 3.23 2.89 6fabH1 TRP 36 HB3 -0.05 0.05 -0.05 -0.04 3.23 3.13 6fabH1 TRP 36 HD1 -0.18 -0.03 -0.37 -0.04 7.22 6.60 6fabH1 TRP 36 HE1 -0.09 0.02 -0.27 -0.04 10.20 9.82 6fabH1 TRP 36 HE3 0.06 0.08 -0.21 -0.04 7.59 7.47 6fabH1 TRP 36 HZ2 -0.05 0.01 -0.60 -0.04 7.44 6.76 6fabH1 TRP 36 HZ3 0.02 0.00 -0.31 -0.04 7.13 6.80 6fabH1 TRP 36 HH2 -0.02 0.02 -0.53 -0.04 7.19 6.61 6fabH1 VAL 37 H 0.33 0.56 0.35 -0.55 8.24 8.93 6fabH1 VAL 37 HA 0.18 0.26 0.88 -0.75 4.13 4.70 6fabH1 VAL 37 HB 0.45 -0.04 -0.03 -0.04 2.12 2.46 6fabH1 VAL 37 HG13 0.37 0.03 -0.21 -0.04 0.97 1.11 6fabH1 VAL 37 HG23 0.27 -0.02 -0.33 -0.04 0.95 0.83 6fabH1 LYS 38 H 0.10 0.55 0.37 -0.55 8.42 8.89 6fabH1 LYS 38 HA -0.23 0.22 0.90 -0.75 4.32 4.45 6fabH1 LYS 38 HB2 -0.10 -0.05 -0.12 -0.04 1.87 1.56 6fabH1 LYS 38 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 6fabH1 LYS 38 HG2 -0.11 -0.01 -0.34 -0.04 1.46 0.96 6fabH1 LYS 38 HG3 -0.76 0.03 -0.16 -0.04 1.46 0.53 6fabH1 LYS 38 HD2 0.32 -0.03 -0.13 -0.04 1.69 1.81 6fabH1 LYS 38 HD3 0.30 -0.06 -0.12 -0.04 1.68 1.76 6fabH1 LYS 38 HE2 0.12 -0.06 -0.15 -0.04 2.99 2.85 6fabH1 LYS 38 HE3 0.15 0.12 -0.18 -0.04 2.99 3.04 6fabH1 GLN 39 H -0.09 0.65 0.27 -0.55 8.47 8.74 6fabH1 GLN 39 HA 0.08 0.41 1.03 -0.75 4.36 5.13 6fabH1 GLN 39 HB2 0.28 -0.06 -0.07 -0.04 2.15 2.26 6fabH1 GLN 39 HB3 0.21 -0.12 0.15 -0.04 2.02 2.21 6fabH1 GLN 39 HG2 0.08 -0.06 -0.45 -0.04 2.40 1.93 6fabH1 GLN 39 HG3 0.08 0.42 -0.13 -0.04 2.39 2.71 6fabH1 GLN 39 HE21 -0.01 -0.15 -0.03 -0.04 6.97 6.75 6fabH1 GLN 39 HE22 0.02 0.65 0.09 -0.04 7.69 8.41 6fabH1 ARG 40 H 0.05 0.28 -0.05 -0.55 8.46 8.19 6fabH1 ARG 40 HA 0.02 0.20 0.59 -0.75 4.34 4.40 6fabH1 ARG 40 HB2 0.06 -0.02 0.04 -0.04 1.90 1.95 6fabH1 ARG 40 HB3 0.05 -0.06 -0.00 -0.04 1.80 1.75 6fabH1 ARG 40 HG2 0.07 0.07 -0.06 -0.04 1.67 1.71 6fabH1 ARG 40 HG3 0.07 -0.07 -0.00 -0.04 1.67 1.64 6fabH1 ARG 40 HD2 0.05 -0.16 0.02 -0.04 3.22 3.10 6fabH1 ARG 40 HD3 0.06 0.41 0.12 -0.04 3.22 3.77 6fabH1 PRO 41 HA 0.05 0.05 0.26 -0.51 4.44 4.29 6fabH1 PRO 41 HB2 0.05 -0.02 0.07 -0.04 2.28 2.34 6fabH1 PRO 41 HB3 0.05 0.01 0.07 -0.04 2.02 2.12 6fabH1 PRO 41 HG2 0.06 0.05 0.05 -0.04 2.03 2.14 6fabH1 PRO 41 HG3 0.05 0.02 0.06 -0.04 2.03 2.12 6fabH1 PRO 41 HD2 0.05 0.23 0.29 -0.04 3.68 4.21 6fabH1 PRO 41 HD3 0.03 0.15 0.42 -0.04 3.65 4.21 6fabH1 GLY 42 H 0.04 0.09 -0.37 -0.55 8.43 7.64 6fabH1 GLY 42 HA2 0.03 0.05 0.65 -0.51 4.01 4.24 6fabH1 GLY 42 HA3 0.04 -0.03 0.37 -0.51 4.01 3.87 6fabH1 GLN 43 H 0.04 0.58 0.04 -0.55 8.47 8.59 6fabH1 GLN 43 HA 0.04 0.08 0.24 -0.75 4.36 3.96 6fabH1 GLN 43 HB2 0.02 -0.05 -0.10 -0.04 2.15 1.98 6fabH1 GLN 43 HB3 0.01 -0.03 -0.05 -0.04 2.02 1.91 6fabH1 GLN 43 HG2 0.01 -0.05 0.03 -0.04 2.40 2.35 6fabH1 GLN 43 HG3 0.02 0.02 0.09 -0.04 2.39 2.48 6fabH1 GLN 43 HE21 0.03 -0.04 0.15 -0.04 6.97 7.07 6fabH1 GLN 43 HE22 0.03 -0.04 0.13 -0.04 7.69 7.77 6fabH1 GLY 44 H 0.04 0.41 0.43 -0.55 8.43 8.77 6fabH1 GLY 44 HA2 0.04 -0.04 0.17 -0.51 4.01 3.67 6fabH1 GLY 44 HA3 0.05 -0.02 0.36 -0.51 4.01 3.90 6fabH1 LEU 45 H 0.07 0.11 0.22 -0.55 8.37 8.22 6fabH1 LEU 45 HA 0.11 0.35 0.95 -0.75 4.35 5.00 6fabH1 LEU 45 HB2 0.05 -0.05 0.09 -0.04 1.64 1.69 6fabH1 LEU 45 HB3 0.14 -0.06 -0.08 -0.04 1.64 1.60 6fabH1 LEU 45 HG 0.14 -0.05 -0.11 -0.04 1.64 1.58 6fabH1 LEU 45 HD13 -0.02 0.06 -0.11 -0.04 0.93 0.81 6fabH1 LEU 45 HD23 -0.11 -0.01 -0.07 -0.04 0.89 0.65 6fabH1 GLU 46 H 0.16 0.50 0.33 -0.55 8.60 9.05 6fabH1 GLU 46 HA 0.22 0.16 0.96 -0.75 4.29 4.89 6fabH1 GLU 46 HB2 0.18 -0.04 0.09 -0.04 2.09 2.28 6fabH1 GLU 46 HB3 0.32 0.07 -0.07 -0.04 1.99 2.26 6fabH1 GLU 46 HG2 0.19 0.03 -0.10 -0.04 2.34 2.41 6fabH1 GLU 46 HG3 0.17 0.04 -0.19 -0.04 2.34 2.31 6fabH1 TRP 47 H 0.42 0.16 0.17 -0.55 7.97 8.18 6fabH1 TRP 47 HA 0.15 0.10 0.57 -0.75 4.62 4.68 6fabH1 TRP 47 HB2 0.18 0.01 0.05 -0.04 3.23 3.43 6fabH1 TRP 47 HB3 0.15 -0.01 0.11 -0.04 3.23 3.43 6fabH1 TRP 47 HD1 0.22 0.00 -0.05 -0.04 7.22 7.35 6fabH1 TRP 47 HE1 0.04 0.01 -0.09 -0.04 10.20 10.12 6fabH1 TRP 47 HE3 0.14 -0.01 -0.16 -0.04 7.59 7.53 6fabH1 TRP 47 HZ2 0.04 -0.01 -0.31 -0.04 7.44 7.12 6fabH1 TRP 47 HZ3 0.11 0.00 -0.28 -0.04 7.13 6.92 6fabH1 TRP 47 HH2 0.06 -0.02 -0.30 -0.04 7.19 6.88 6fabH1 ILE 48 H -0.42 0.70 0.48 -0.55 8.25 8.46 6fabH1 ILE 48 HA -0.39 0.11 0.86 -0.75 4.18 4.01 6fabH1 ILE 48 HB -0.23 0.05 0.06 -0.04 1.89 1.74 6fabH1 ILE 48 HG12 -1.54 0.00 -0.14 -0.04 1.49 -0.23 6fabH1 ILE 48 HG13 -0.45 -0.00 -0.31 -0.04 1.21 0.40 6fabH1 ILE 48 HG23 -0.31 -0.02 -0.13 -0.04 0.93 0.44 6fabH1 ILE 48 HD13 0.02 -0.02 -0.34 -0.04 0.88 0.50 6fabH1 GLY 49 H -0.83 0.30 0.37 -0.55 8.43 7.73 6fabH1 GLY 49 HA2 -1.14 0.01 0.40 -0.51 4.01 2.77 6fabH1 GLY 49 HA3 -0.49 0.11 0.53 -0.51 4.01 3.65 6fabH1 TYR 50 H -0.11 0.71 0.42 -0.55 8.29 8.76 6fabH1 TYR 50 HA -0.03 0.28 0.93 -0.75 4.56 4.98 6fabH1 TYR 50 HB2 0.36 0.01 -0.12 -0.04 3.06 3.27 6fabH1 TYR 50 HB3 0.17 -0.08 0.07 -0.04 2.98 3.10 6fabH1 TYR 50 HD2 -0.04 -0.01 -0.19 -0.04 7.15 6.87 6fabH1 TYR 50 HE2 -0.16 -0.01 -0.12 -0.04 6.85 6.53 6fabH1 ASN 51 H -0.44 0.78 0.33 -0.55 8.53 8.65 6fabH1 ASN 51 HA -0.33 0.21 0.77 -0.75 4.76 4.66 6fabH1 ASN 51 HB2 -0.14 -0.03 -0.16 -0.04 2.88 2.51 6fabH1 ASN 51 HB3 -0.13 -0.04 0.09 -0.04 2.79 2.67 6fabH1 ASN 51 HD21 -0.33 -0.06 -0.42 -0.04 7.03 6.18 6fabH1 ASN 51 HD22 -0.16 -0.05 -0.40 -0.04 7.74 7.10 6fabH1 ASN 52 H -0.25 0.76 0.16 -0.55 8.53 8.65 6fabH1 ASN 52 HA -0.39 0.12 0.92 -0.75 4.76 4.66 6fabH1 ASN 52 HB2 -0.15 -0.04 0.03 -0.04 2.88 2.67 6fabH1 ASN 52 HB3 -0.01 0.13 -0.01 -0.04 2.79 2.85 6fabH1 ASN 52 HD21 0.04 -0.02 -0.04 -0.04 7.03 6.97 6fabH1 ASN 52 HD22 0.12 0.02 -0.02 -0.04 7.74 7.82 6fabH1 PRO 53 HA 0.05 0.08 0.42 -0.51 4.44 4.48 6fabH1 PRO 53 HB2 -0.31 -0.04 -0.14 -0.04 2.28 1.74 6fabH1 PRO 53 HB3 -0.19 -0.07 -0.01 -0.04 2.02 1.71 6fabH1 PRO 53 HG2 -0.52 0.18 0.09 -0.04 2.03 1.73 6fabH1 PRO 53 HG3 -1.24 0.01 0.01 -0.04 2.03 0.77 6fabH1 PRO 53 HD2 -0.34 0.19 0.34 -0.04 3.68 3.82 6fabH1 PRO 53 HD3 -0.24 0.04 -0.10 -0.04 3.65 3.31 6fabH1 GLY 54 H -0.11 0.05 -0.42 -0.55 8.43 7.41 6fabH1 GLY 54 HA2 -0.05 0.09 0.84 -0.51 4.01 4.38 6fabH1 GLY 54 HA3 -0.05 0.19 0.36 -0.51 4.01 4.00 6fabH1 ASN 55 H -0.02 0.10 -0.07 -0.55 8.53 8.00 6fabH1 ASN 55 HA -0.00 0.06 0.31 -0.75 4.76 4.37 6fabH1 ASN 55 HB2 0.02 -0.02 0.11 -0.04 2.88 2.96 6fabH1 ASN 55 HB3 0.04 -0.01 0.11 -0.04 2.79 2.88 6fabH1 ASN 55 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 6fabH1 ASN 55 HD22 0.04 -0.02 -0.00 -0.04 7.74 7.72 6fabH1 GLY 56 H -0.03 0.50 0.33 -0.55 8.43 8.69 6fabH1 GLY 56 HA2 -0.04 0.01 0.35 -0.51 4.01 3.83 6fabH1 GLY 56 HA3 0.04 -0.06 0.38 -0.51 4.01 3.86 6fabH1 TYR 57 H 0.15 0.07 0.20 -0.55 8.29 8.16 6fabH1 TYR 57 HA -0.05 0.12 0.48 -0.75 4.56 4.35 6fabH1 TYR 57 HB2 0.00 -0.09 -0.47 -0.04 3.06 2.47 6fabH1 TYR 57 HB3 0.00 -0.06 0.15 -0.04 2.98 3.03 6fabH1 TYR 57 HD2 -0.03 0.07 0.03 -0.04 7.15 7.18 6fabH1 TYR 57 HE2 -0.00 -0.05 -0.07 -0.04 6.85 6.68 6fabH1 ILE 58 H 0.06 0.15 0.16 -0.55 8.25 8.07 6fabH1 ILE 58 HA -0.11 0.29 1.02 -0.75 4.18 4.62 6fabH1 ILE 58 HB -0.18 -0.05 0.08 -0.04 1.89 1.71 6fabH1 ILE 58 HG12 -0.56 0.06 -0.13 -0.04 1.49 0.82 6fabH1 ILE 58 HG13 -0.97 -0.19 -0.30 -0.04 1.21 -0.30 6fabH1 ILE 58 HG23 -0.50 0.02 -0.15 -0.04 0.93 0.26 6fabH1 ILE 58 HD13 -0.79 0.00 -0.00 -0.04 0.88 0.05 6fabH1 ALA 59 H -0.03 0.53 0.39 -0.55 8.40 8.74 6fabH1 ALA 59 HA 0.06 0.19 1.00 -0.75 4.34 4.83 6fabH1 ALA 59 HB3 0.27 -0.00 0.00 -0.04 1.41 1.63 6fabH1 TYR 60 H 0.20 0.26 0.21 -0.55 8.29 8.42 6fabH1 TYR 60 HA -0.18 0.22 1.09 -0.75 4.56 4.94 6fabH1 TYR 60 HB2 0.03 -0.07 -0.04 -0.04 3.06 2.94 6fabH1 TYR 60 HB3 0.01 0.06 -0.07 -0.04 2.98 2.94 6fabH1 TYR 60 HD2 -0.04 0.02 -0.11 -0.04 7.15 6.98 6fabH1 TYR 60 HE2 -0.08 -0.04 -0.24 -0.04 6.85 6.46 6fabH1 ASN 61 H -0.06 0.78 0.25 -0.55 8.53 8.96 6fabH1 ASN 61 HA 0.42 0.04 0.53 -0.75 4.76 5.01 6fabH1 ASN 61 HB2 0.21 0.06 -0.01 -0.04 2.88 3.09 6fabH1 ASN 61 HB3 0.41 -0.12 0.16 -0.04 2.79 3.20 6fabH1 ASN 61 HD21 0.36 -0.05 0.04 -0.04 7.03 7.34 6fabH1 ASN 61 HD22 0.51 0.35 0.12 -0.04 7.74 8.68 6fabH1 GLU 62 H 0.20 0.14 0.18 -0.55 8.60 8.58 6fabH1 GLU 62 HA 0.08 -0.02 0.59 -0.75 4.29 4.19 6fabH1 GLU 62 HB2 0.11 -0.00 0.25 -0.04 2.09 2.40 6fabH1 GLU 62 HB3 0.06 0.04 0.12 -0.04 1.99 2.17 6fabH1 GLU 62 HG2 0.09 0.01 0.09 -0.04 2.34 2.50 6fabH1 GLU 62 HG3 0.06 0.01 0.08 -0.04 2.34 2.45 6fabH1 LYS 63 H -0.01 0.01 0.22 -0.55 8.42 8.08 6fabH1 LYS 63 HA -0.11 0.02 0.31 -0.75 4.32 3.79 6fabH1 LYS 63 HB2 -0.05 0.30 0.43 -0.04 1.87 2.51 6fabH1 LYS 63 HB3 -0.28 -0.05 -0.16 -0.04 1.79 1.26 6fabH1 LYS 63 HG2 -0.56 -0.01 -0.10 -0.04 1.46 0.75 6fabH1 LYS 63 HG3 -0.18 -0.03 0.05 -0.04 1.46 1.27 6fabH1 LYS 63 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.63 6fabH1 LYS 63 HD3 -0.49 -0.00 -0.09 -0.04 1.68 1.06 6fabH1 LYS 63 HE2 -0.15 -0.01 -0.03 -0.04 2.99 2.76 6fabH1 LYS 63 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.87 6fabH1 PHE 64 H 0.11 0.53 0.03 -0.55 8.34 8.46 6fabH1 PHE 64 HA -0.00 0.20 0.87 -0.75 4.62 4.94 6fabH1 PHE 64 HB2 0.03 0.10 0.20 -0.04 3.15 3.44 6fabH1 PHE 64 HB3 0.02 -0.06 0.12 -0.04 3.06 3.10 6fabH1 PHE 64 HD2 0.05 0.02 0.01 -0.04 7.28 7.32 6fabH1 PHE 64 HE2 0.11 0.02 -0.11 -0.04 7.38 7.36 6fabH1 PHE 64 HZ 0.10 0.01 -0.11 -0.04 7.32 7.28 6fabH1 LYS 65 H 0.02 -0.04 0.06 -0.55 8.42 7.90 6fabH1 LYS 65 HA -0.44 0.07 0.37 -0.75 4.32 3.57 6fabH1 LYS 65 HB2 0.02 0.05 0.00 -0.04 1.87 1.90 6fabH1 LYS 65 HB3 -0.03 -0.09 0.18 -0.04 1.79 1.80 6fabH1 LYS 65 HG2 -0.09 -0.00 -0.08 -0.04 1.46 1.25 6fabH1 LYS 65 HG3 -0.29 0.05 -0.01 -0.04 1.46 1.18 6fabH1 LYS 65 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 6fabH1 LYS 65 HD3 0.07 -0.01 -0.00 -0.04 1.68 1.70 6fabH1 LYS 65 HE2 0.08 0.01 0.02 -0.04 2.99 3.06 6fabH1 LYS 65 HE3 0.09 -0.01 -0.04 -0.04 2.99 2.99 6fabH1 GLY 66 H -0.41 0.36 0.20 -0.55 8.43 8.03 6fabH1 GLY 66 HA2 -0.16 -0.00 0.35 -0.51 4.01 3.69 6fabH1 GLY 66 HA3 -0.11 0.18 0.74 -0.51 4.01 4.31 6fabH1 LYS 67 H -0.07 0.25 -0.49 -0.55 8.42 7.56 6fabH1 LYS 67 HA -0.04 0.07 0.57 -0.75 4.32 4.16 6fabH1 LYS 67 HB2 -0.02 0.00 0.08 -0.04 1.87 1.89 6fabH1 LYS 67 HB3 0.04 0.03 0.07 -0.04 1.79 1.89 6fabH1 LYS 67 HG2 0.02 -0.15 0.04 -0.04 1.46 1.32 6fabH1 LYS 67 HG3 -0.01 0.31 0.19 -0.04 1.46 1.91 6fabH1 LYS 67 HD2 0.08 -0.02 -0.01 -0.04 1.69 1.70 6fabH1 LYS 67 HD3 0.06 -0.08 -0.04 -0.04 1.68 1.57 6fabH1 LYS 67 HE2 -0.01 0.01 0.06 -0.04 2.99 3.00 6fabH1 LYS 67 HE3 0.00 -0.07 0.01 -0.04 2.99 2.89 6fabH1 THR 68 H -0.10 0.27 -0.04 -0.55 8.28 7.87 6fabH1 THR 68 HA -0.07 0.48 0.94 -0.75 4.39 4.99 6fabH1 THR 68 HB 0.10 -0.06 -0.01 -0.04 4.32 4.31 6fabH1 THR 68 HG23 -0.09 -0.03 -0.17 -0.04 1.22 0.89 6fabH1 THR 69 H -0.08 0.46 0.33 -0.55 8.28 8.45 6fabH1 THR 69 HA 0.07 0.13 0.69 -0.75 4.39 4.53 6fabH1 THR 69 HB -0.05 -0.06 0.08 -0.04 4.32 4.24 6fabH1 THR 69 HG23 -0.00 -0.00 -0.16 -0.04 1.22 1.02 6fabH1 LEU 70 H 0.12 0.20 0.06 -0.55 8.37 8.20 6fabH1 LEU 70 HA -0.16 0.29 1.13 -0.75 4.35 4.86 6fabH1 LEU 70 HB2 -0.27 -0.03 0.06 -0.04 1.64 1.36 6fabH1 LEU 70 HB3 -0.14 0.09 -0.01 -0.04 1.64 1.54 6fabH1 LEU 70 HG -0.27 -0.04 -0.19 -0.04 1.64 1.10 6fabH1 LEU 70 HD13 -0.23 0.01 -0.23 -0.04 0.93 0.44 6fabH1 LEU 70 HD23 -0.38 0.01 -0.25 -0.04 0.89 0.22 6fabH1 THR 71 H 0.05 0.40 0.19 -0.55 8.28 8.37 6fabH1 THR 71 HA 0.02 0.17 0.82 -0.75 4.39 4.65 6fabH1 THR 71 HB 0.14 0.08 0.17 -0.04 4.32 4.67 6fabH1 THR 71 HG23 0.03 -0.02 -0.17 -0.04 1.22 1.03 6fabH1 VAL 72 H 0.28 0.20 0.20 -0.55 8.24 8.36 6fabH1 VAL 72 HA 0.28 0.25 0.64 -0.75 4.13 4.54 6fabH1 VAL 72 HB 0.22 0.02 -0.18 -0.04 2.12 2.14 6fabH1 VAL 72 HG13 0.29 -0.02 -0.06 -0.04 0.97 1.14 6fabH1 VAL 72 HG23 0.36 -0.02 -0.08 -0.04 0.95 1.18 6fabH1 ASP 73 H 0.22 0.72 0.20 -0.55 8.40 9.00 6fabH1 ASP 73 HA 0.14 0.10 0.43 -0.75 4.63 4.55 6fabH1 ASP 73 HB2 0.24 0.14 0.13 -0.04 2.71 3.17 6fabH1 ASP 73 HB3 0.20 0.04 0.18 -0.04 2.70 3.08 6fabH1 LYS 74 H 0.11 0.22 0.07 -0.55 8.42 8.27 6fabH1 LYS 74 HA 0.31 0.12 0.41 -0.75 4.32 4.41 6fabH1 LYS 74 HB2 0.10 0.07 0.11 -0.04 1.87 2.11 6fabH1 LYS 74 HB3 0.06 -0.01 0.10 -0.04 1.79 1.90 6fabH1 LYS 74 HG2 0.11 -0.03 0.00 -0.04 1.46 1.51 6fabH1 LYS 74 HG3 0.14 0.05 0.01 -0.04 1.46 1.61 6fabH1 LYS 74 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.63 6fabH1 LYS 74 HD3 0.03 -0.02 0.01 -0.04 1.68 1.65 6fabH1 LYS 74 HE2 -0.01 -0.02 0.07 -0.04 2.99 2.99 6fabH1 LYS 74 HE3 -0.02 -0.04 0.05 -0.04 2.99 2.94 6fabH1 SER 75 H 0.04 0.03 -0.05 -0.55 8.46 7.92 6fabH1 SER 75 HA -0.01 0.17 0.49 -0.75 4.49 4.39 6fabH1 SER 75 HB2 0.01 -0.03 0.10 -0.04 3.95 3.99 6fabH1 SER 75 HB3 -0.00 0.07 0.05 -0.04 3.93 4.00 6fabH1 SER 76 H -0.02 0.02 -0.11 -0.55 8.46 7.81 6fabH1 SER 76 HA -0.07 0.19 0.75 -0.75 4.49 4.60 6fabH1 SER 76 HB2 -0.05 0.05 0.09 -0.04 3.95 4.00 6fabH1 SER 76 HB3 -0.01 -0.04 0.06 -0.04 3.93 3.90 6fabH1 SER 77 H -0.21 0.09 -0.50 -0.55 8.46 7.29 6fabH1 SER 77 HA -1.17 -0.00 0.31 -0.75 4.49 2.88 6fabH1 SER 77 HB2 -0.34 0.28 0.07 -0.04 3.95 3.92 6fabH1 SER 77 HB3 -0.65 0.02 0.34 -0.04 3.93 3.59 6fabH1 THR 78 H -0.32 0.33 0.13 -0.55 8.28 7.87 6fabH1 THR 78 HA -0.33 0.31 1.14 -0.75 4.39 4.76 6fabH1 THR 78 HB -0.38 -0.10 -0.09 -0.04 4.32 3.71 6fabH1 THR 78 HG23 -0.47 0.05 -0.19 -0.04 1.22 0.58 6fabH1 ALA 79 H -0.07 0.61 0.34 -0.55 8.40 8.74 6fabH1 ALA 79 HA 0.16 0.16 1.00 -0.75 4.34 4.90 6fabH1 ALA 79 HB3 0.25 -0.00 0.07 -0.04 1.41 1.69 6fabH1 TYR 80 H 0.27 0.66 0.30 -0.55 8.29 8.97 6fabH1 TYR 80 HA 0.12 0.33 1.09 -0.75 4.56 5.35 6fabH1 TYR 80 HB2 -0.03 -0.15 -0.14 -0.04 3.06 2.70 6fabH1 TYR 80 HB3 -0.06 0.10 -0.02 -0.04 2.98 2.96 6fabH1 TYR 80 HD2 0.04 0.09 -0.34 -0.04 7.15 6.90 6fabH1 TYR 80 HE2 0.03 -0.02 -0.22 -0.04 6.85 6.59 6fabH1 MET 81 H -0.33 0.38 0.22 -0.55 8.47 8.20 6fabH1 MET 81 HA -0.45 0.25 0.84 -0.75 4.52 4.40 6fabH1 MET 81 HB2 -2.09 0.01 -0.15 -0.04 2.15 -0.13 6fabH1 MET 81 HB3 -1.50 -0.06 -0.03 -0.04 2.03 0.40 6fabH1 MET 81 HG2 -0.53 -0.01 -0.36 -0.04 2.63 1.70 6fabH1 MET 81 HG3 -0.51 0.03 -0.11 -0.04 2.56 1.94 6fabH1 MET 81 HE3 -0.55 -0.01 -0.17 -0.04 2.10 1.34 6fabH1 GLN 82 H -0.20 0.56 0.34 -0.55 8.47 8.63 6fabH1 GLN 82 HA -0.15 0.30 1.17 -0.75 4.36 4.93 6fabH1 GLN 82 HB2 -0.11 -0.04 -0.00 -0.04 2.15 1.96 6fabH1 GLN 82 HB3 -0.10 -0.08 0.18 -0.04 2.02 1.98 6fabH1 GLN 82 HG2 -0.08 0.06 -0.24 -0.04 2.40 2.10 6fabH1 GLN 82 HG3 -0.09 0.00 -0.06 -0.04 2.39 2.21 6fabH1 GLN 82 HE21 -0.05 -0.02 -0.08 -0.04 6.97 6.78 6fabH1 GLN 82 HE22 -0.06 0.04 -0.15 -0.04 7.69 7.48 6fabH1 LEU 83 H -0.14 0.45 0.31 -0.55 8.37 8.44 6fabH1 LEU 83 HA -0.09 0.32 0.89 -0.75 4.35 4.72 6fabH1 LEU 83 HB2 -0.15 -0.09 0.11 -0.04 1.64 1.47 6fabH1 LEU 83 HB3 -0.07 0.06 -0.09 -0.04 1.64 1.49 6fabH1 LEU 83 HG -0.28 -0.07 -0.27 -0.04 1.64 0.98 6fabH1 LEU 83 HD13 -0.48 -0.00 -0.12 -0.04 0.93 0.29 6fabH1 LEU 83 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.74 6fabH1 ARG 84 H -0.05 0.59 0.28 -0.55 8.46 8.73 6fabH1 ARG 84 HA -0.04 0.05 0.92 -0.75 4.34 4.52 6fabH1 ARG 84 HB2 -0.05 0.17 0.15 -0.04 1.90 2.13 6fabH1 ARG 84 HB3 -0.04 -0.02 0.00 -0.04 1.80 1.71 6fabH1 ARG 84 HG2 -0.05 -0.02 -0.17 -0.04 1.67 1.38 6fabH1 ARG 84 HG3 -0.04 0.01 -0.04 -0.04 1.67 1.56 6fabH1 ARG 84 HD2 -0.04 -0.01 0.05 -0.04 3.22 3.18 6fabH1 ARG 84 HD3 -0.04 -0.03 -0.04 -0.04 3.22 3.07 6fabH1 SER 85 H -0.02 0.19 0.03 -0.55 8.46 8.12 6fabH1 SER 85 HA -0.01 0.06 0.30 -0.75 4.49 4.09 6fabH1 SER 85 HB2 -0.02 0.05 -0.21 -0.04 3.95 3.73 6fabH1 SER 85 HB3 -0.01 -0.05 0.06 -0.04 3.93 3.89 6fabH1 LEU 86 H -0.01 0.39 0.03 -0.55 8.37 8.23 6fabH1 LEU 86 HA 0.02 0.07 0.45 -0.75 4.35 4.13 6fabH1 LEU 86 HB2 0.00 -0.01 -0.00 -0.04 1.64 1.58 6fabH1 LEU 86 HB3 0.02 0.03 -0.11 -0.04 1.64 1.54 6fabH1 LEU 86 HG -0.02 0.12 -0.34 -0.04 1.64 1.36 6fabH1 LEU 86 HD13 -0.02 -0.03 -0.35 -0.04 0.93 0.48 6fabH1 LEU 86 HD23 -0.01 0.00 -0.20 -0.04 0.89 0.65 6fabH1 THR 87 H 0.03 0.15 0.17 -0.55 8.28 8.08 6fabH1 THR 87 HA 0.01 0.18 0.76 -0.75 4.39 4.59 6fabH1 THR 87 HB 0.02 -0.16 0.24 -0.04 4.32 4.37 6fabH1 THR 87 HG23 0.00 0.06 -0.00 -0.04 1.22 1.24 6fabH1 SER 88 H 0.02 0.20 0.15 -0.55 8.46 8.28 6fabH1 SER 88 HA 0.04 0.16 0.54 -0.75 4.49 4.48 6fabH1 SER 88 HB2 0.02 -0.03 0.13 -0.04 3.95 4.03 6fabH1 SER 88 HB3 0.02 0.07 0.00 -0.04 3.93 3.99 6fabH1 GLU 89 H 0.04 0.03 -0.17 -0.55 8.60 7.95 6fabH1 GLU 89 HA 0.06 0.22 0.61 -0.75 4.29 4.43 6fabH1 GLU 89 HB2 0.06 0.07 0.10 -0.04 2.09 2.27 6fabH1 GLU 89 HB3 0.04 0.01 0.06 -0.04 1.99 2.06 6fabH1 GLU 89 HG2 0.04 0.02 -0.03 -0.04 2.34 2.33 6fabH1 GLU 89 HG3 0.02 0.05 0.00 -0.04 2.34 2.37 6fabH1 ASP 90 H 0.08 0.18 -0.58 -0.55 8.40 7.53 6fabH1 ASP 90 HA 0.21 0.13 0.35 -0.75 4.63 4.56 6fabH1 ASP 90 HB2 0.08 0.13 0.03 -0.04 2.71 2.91 6fabH1 ASP 90 HB3 0.12 0.01 -0.02 -0.04 2.70 2.78 6fabH1 SER 91 H 0.10 0.13 -0.23 -0.55 8.46 7.91 6fabH1 SER 91 HA 0.15 0.20 0.49 -0.75 4.49 4.58 6fabH1 SER 91 HB2 0.08 0.03 0.21 -0.04 3.95 4.23 6fabH1 SER 91 HB3 0.10 0.04 0.17 -0.04 3.93 4.19 6fabH1 ALA 92 H 0.16 0.33 0.47 -0.55 8.40 8.81 6fabH1 ALA 92 HA 0.01 0.08 0.79 -0.75 4.34 4.45 6fabH1 ALA 92 HB3 -0.20 0.02 -0.37 -0.04 1.41 0.82 6fabH1 VAL 93 H -0.10 0.76 0.34 -0.55 8.24 8.70 6fabH1 VAL 93 HA -0.05 0.18 1.02 -0.75 4.13 4.53 6fabH1 VAL 93 HB -0.04 -0.00 0.14 -0.04 2.12 2.18 6fabH1 VAL 93 HG13 -0.51 -0.00 -0.25 -0.04 0.97 0.17 6fabH1 VAL 93 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.83 6fabH1 TYR 94 H 0.13 0.61 0.27 -0.55 8.29 8.74 6fabH1 TYR 94 HA 0.15 0.31 1.13 -0.75 4.56 5.40 6fabH1 TYR 94 HB2 0.12 -0.04 0.09 -0.04 3.06 3.19 6fabH1 TYR 94 HB3 0.27 -0.01 -0.04 -0.04 2.98 3.17 6fabH1 TYR 94 HD2 0.04 0.04 -0.13 -0.04 7.15 7.05 6fabH1 TYR 94 HE2 0.00 0.03 -0.09 -0.04 6.85 6.75 6fabH1 PHE 95 H 0.46 0.62 0.34 -0.55 8.34 9.21 6fabH1 PHE 95 HA 0.16 0.09 0.89 -0.75 4.62 5.00 6fabH1 PHE 95 HB2 0.38 -0.05 0.00 -0.04 3.15 3.45 6fabH1 PHE 95 HB3 0.43 0.06 -0.02 -0.04 3.06 3.50 6fabH1 PHE 95 HD2 0.19 0.13 -0.17 -0.04 7.28 7.39 6fabH1 PHE 95 HE2 0.03 0.05 -0.14 -0.04 7.38 7.28 6fabH1 PHE 95 HZ 0.01 0.00 -0.10 -0.04 7.32 7.19 6fabH1 CYS 96 H -0.07 0.09 0.21 -0.55 8.50 8.18 6fabH1 CYS 96 HA -0.76 0.41 0.96 -0.75 4.58 4.44 6fabH1 CYS 96 HB2 -1.07 0.05 0.05 -0.04 2.97 1.96 6fabH1 CYS 96 HB3 -2.14 0.00 -0.02 -0.04 2.97 0.78 6fabH1 ALA 97 H -0.61 0.55 0.30 -0.55 8.40 8.10 6fabH1 ALA 97 HA -0.49 0.20 1.12 -0.75 4.34 4.42 6fabH1 ALA 97 HB3 -1.58 -0.01 -0.13 -0.04 1.41 -0.35 6fabH1 ARG 98 H -0.26 0.60 0.31 -0.55 8.46 8.56 6fabH1 ARG 98 HA -0.22 0.23 0.70 -0.75 4.34 4.30 6fabH1 ARG 98 HB2 -0.11 -0.01 0.00 -0.04 1.90 1.74 6fabH1 ARG 98 HB3 -0.04 -0.16 0.12 -0.04 1.80 1.68 6fabH1 ARG 98 HG2 -0.13 0.05 -0.27 -0.04 1.67 1.28 6fabH1 ARG 98 HG3 -0.23 0.08 -0.03 -0.04 1.67 1.45 6fabH1 ARG 98 HD2 -1.11 0.01 -0.13 -0.04 3.22 1.94 6fabH1 ARG 98 HD3 -0.49 -0.02 -0.12 -0.04 3.22 2.55 6fabH1 SER 99 H -0.10 0.66 0.29 -0.55 8.46 8.76 6fabH1 SER 99 HA 0.13 0.34 1.06 -0.75 4.49 5.26 6fabH1 SER 99 HB2 -0.04 -0.10 -0.14 -0.04 3.95 3.63 6fabH1 SER 99 HB3 0.13 -0.02 -0.05 -0.04 3.93 3.95 6fabH1 GLU 100 H 0.25 0.50 0.33 -0.55 8.60 9.13 6fabH1 GLU 100 HA 0.18 0.16 0.88 -0.75 4.29 4.75 6fabH1 GLU 100 HB2 0.12 -0.03 0.01 -0.04 2.09 2.15 6fabH1 GLU 100 HB3 0.14 0.05 -0.08 -0.04 1.99 2.06 6fabH1 GLU 100 HG2 0.05 0.07 0.01 -0.04 2.34 2.43 6fabH1 GLU 100 HG3 0.09 -0.01 -0.05 -0.04 2.34 2.32 6fabH1 TYR 101 H 0.35 0.16 0.15 -0.55 8.29 8.40 6fabH1 TYR 101 HA -0.24 0.17 0.66 -0.75 4.56 4.39 6fabH1 TYR 101 HB2 0.13 0.00 0.06 -0.04 3.06 3.21 6fabH1 TYR 101 HB3 0.05 -0.01 0.12 -0.04 2.98 3.10 6fabH1 TYR 101 HD2 -0.35 0.01 -0.16 -0.04 7.15 6.61 6fabH1 TYR 101 HE2 -0.16 0.05 -0.09 -0.04 6.85 6.60 6fabH1 TYR 102 H -0.44 0.85 0.31 -0.55 8.29 8.45 6fabH1 TYR 102 HA -0.15 0.09 0.37 -0.75 4.56 4.12 6fabH1 TYR 102 HB2 -0.07 0.06 0.07 -0.04 3.06 3.08 6fabH1 TYR 102 HB3 -0.15 -0.01 0.06 -0.04 2.98 2.83 6fabH1 TYR 102 HD2 -0.09 0.00 -0.05 -0.04 7.15 6.98 6fabH1 TYR 102 HE2 -0.05 -0.00 -0.04 -0.04 6.85 6.72 6fabH1 GLY 103 H -0.66 0.14 0.02 -0.55 8.43 7.37 6fabH1 GLY 103 HA2 -0.44 0.01 0.32 -0.51 4.01 3.39 6fabH1 GLY 103 HA3 -0.72 0.04 0.36 -0.51 4.01 3.18 6fabH1 GLY 104 H -0.92 0.07 -0.11 -0.55 8.43 6.92 6fabH1 GLY 104 HA2 -0.16 -0.04 0.36 -0.51 4.01 3.66 6fabH1 GLY 104 HA3 -0.24 0.27 1.11 -0.51 4.01 4.64 6fabH1 SER 105 H -0.46 0.56 0.02 -0.55 8.46 8.03 6fabH1 SER 105 HA -0.32 0.13 0.73 -0.75 4.49 4.28 6fabH1 SER 105 HB2 -0.14 0.02 -0.27 -0.04 3.95 3.51 6fabH1 SER 105 HB3 -0.14 0.07 -0.07 -0.04 3.93 3.74 6fabH1 TYR 106 H -0.06 0.22 0.17 -0.55 8.29 8.08 6fabH1 TYR 106 HA 0.04 0.33 0.82 -0.75 4.56 5.00 6fabH1 TYR 106 HB2 0.06 -0.02 -0.00 -0.04 3.06 3.06 6fabH1 TYR 106 HB3 0.15 0.02 -0.12 -0.04 2.98 2.99 6fabH1 TYR 106 HD2 0.05 -0.01 -0.39 -0.04 7.15 6.76 6fabH1 TYR 106 HE2 0.11 0.01 -0.11 -0.04 6.85 6.82 6fabH1 LYS 107 H 0.18 0.53 0.34 -0.55 8.42 8.92 6fabH1 LYS 107 HA 0.00 0.14 0.71 -0.75 4.32 4.42 6fabH1 LYS 107 HB2 0.04 0.05 -0.04 -0.04 1.87 1.87 6fabH1 LYS 107 HB3 0.02 0.02 -0.03 -0.04 1.79 1.76 6fabH1 LYS 107 HG2 0.09 0.10 0.02 -0.04 1.46 1.63 6fabH1 LYS 107 HG3 0.09 -0.08 -0.10 -0.04 1.46 1.33 6fabH1 LYS 107 HD2 -0.01 0.03 -0.08 -0.04 1.69 1.59 6fabH1 LYS 107 HD3 -0.03 0.01 -0.07 -0.04 1.68 1.54 6fabH1 LYS 107 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.89 6fabH1 LYS 107 HE3 0.03 0.03 -0.10 -0.04 2.99 2.92 6fabH1 PHE 108 H 0.13 0.21 0.01 -0.55 8.34 8.14 6fabH1 PHE 108 HA -0.11 0.40 0.84 -0.75 4.62 5.01 6fabH1 PHE 108 HB2 0.12 -0.02 0.15 -0.04 3.15 3.36 6fabH1 PHE 108 HB3 -0.62 0.00 -0.04 -0.04 3.06 2.36 6fabH1 PHE 108 HD2 -0.09 -0.00 -0.40 -0.04 7.28 6.75 6fabH1 PHE 108 HE2 0.08 -0.02 -0.17 -0.04 7.38 7.23 6fabH1 PHE 108 HZ -0.09 -0.02 -0.11 -0.04 7.32 7.06 6fabH1 ASP 109 H 0.08 0.33 0.04 -0.55 8.40 8.30 6fabH1 ASP 109 HA 0.07 0.19 0.56 -0.75 4.63 4.69 6fabH1 ASP 109 HB2 -0.13 0.01 0.04 -0.04 2.71 2.59 6fabH1 ASP 109 HB3 0.04 -0.05 -0.10 -0.04 2.70 2.55 6fabH1 TYR 110 H 0.07 0.21 0.10 -0.55 8.29 8.12 6fabH1 TYR 110 HA 0.20 0.19 0.70 -0.75 4.56 4.91 6fabH1 TYR 110 HB2 -0.02 -0.10 -0.05 -0.04 3.06 2.84 6fabH1 TYR 110 HB3 0.07 0.06 -0.10 -0.04 2.98 2.96 6fabH1 TYR 110 HD2 0.02 -0.04 -0.12 -0.04 7.15 6.96 6fabH1 TYR 110 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 6fabH1 TRP 111 H 0.40 0.34 0.19 -0.55 7.97 8.36 6fabH1 TRP 111 HA 0.03 0.16 1.04 -0.75 4.62 5.10 6fabH1 TRP 111 HB2 0.04 0.00 -0.00 -0.04 3.23 3.22 6fabH1 TRP 111 HB3 0.07 0.11 -0.04 -0.04 3.23 3.33 6fabH1 TRP 111 HD1 -0.01 -0.07 -0.40 -0.04 7.22 6.70 6fabH1 TRP 111 HE1 0.05 0.26 -0.08 -0.04 10.20 10.38 6fabH1 TRP 111 HE3 -0.08 0.03 -0.16 -0.04 7.59 7.34 6fabH1 TRP 111 HZ2 0.15 -0.01 -0.07 -0.04 7.44 7.47 6fabH1 TRP 111 HZ3 -0.08 -0.03 -0.18 -0.04 7.13 6.81 6fabH1 TRP 111 HH2 0.15 -0.03 -0.13 -0.04 7.19 7.13 6fabH1 GLY 112 H 0.18 0.51 0.34 -0.55 8.43 8.91 6fabH1 GLY 112 HA2 0.14 0.25 0.66 -0.51 4.01 4.55 6fabH1 GLY 112 HA3 0.10 -0.10 0.38 -0.51 4.01 3.88 6fabH1 GLN 113 H 0.10 0.14 0.28 -0.55 8.47 8.44 6fabH1 GLN 113 HA 0.17 0.11 0.58 -0.75 4.36 4.47 6fabH1 GLN 113 HB2 0.06 0.02 0.19 -0.04 2.15 2.38 6fabH1 GLN 113 HB3 0.08 -0.02 0.23 -0.04 2.02 2.26 6fabH1 GLN 113 HG2 0.03 0.24 -0.05 -0.04 2.40 2.57 6fabH1 GLN 113 HG3 0.03 0.01 0.08 -0.04 2.39 2.47 6fabH1 GLN 113 HE21 0.03 -0.11 0.19 -0.04 6.97 7.03 6fabH1 GLN 113 HE22 0.02 0.06 0.13 -0.04 7.69 7.87 6fabH1 GLY 114 H 0.05 -0.16 -0.34 -0.55 8.43 7.43 6fabH1 GLY 114 HA2 -0.20 0.21 0.43 -0.51 4.01 3.94 6fabH1 GLY 114 HA3 -0.63 0.11 0.41 -0.51 4.01 3.39 6fabH1 THR 115 H -0.03 0.46 0.25 -0.55 8.28 8.42 6fabH1 THR 115 HA 0.01 0.12 0.73 -0.75 4.39 4.50 6fabH1 THR 115 HB 0.05 0.02 -0.15 -0.04 4.32 4.20 6fabH1 THR 115 HG23 0.15 -0.02 -0.04 -0.04 1.22 1.26 6fabH1 THR 116 H 0.02 0.15 0.13 -0.55 8.28 8.04 6fabH1 THR 116 HA 0.06 0.20 0.88 -0.75 4.39 4.78 6fabH1 THR 116 HB 0.03 -0.04 0.13 -0.04 4.32 4.39 6fabH1 THR 116 HG23 0.06 0.00 -0.16 -0.04 1.22 1.08 6fabH1 LEU 117 H 0.17 0.69 0.38 -0.55 8.37 9.06 6fabH1 LEU 117 HA 0.09 0.25 0.96 -0.75 4.35 4.89 6fabH1 LEU 117 HB2 0.15 -0.03 0.00 -0.04 1.64 1.72 6fabH1 LEU 117 HB3 0.31 -0.00 0.21 -0.04 1.64 2.12 6fabH1 LEU 117 HG 0.09 -0.07 -0.41 -0.04 1.64 1.21 6fabH1 LEU 117 HD13 0.01 0.02 -0.09 -0.04 0.93 0.83 6fabH1 LEU 117 HD23 -0.02 0.00 -0.17 -0.04 0.89 0.67 6fabH1 THR 118 H 0.10 0.90 0.21 -0.55 8.28 8.94 6fabH1 THR 118 HA 0.12 0.10 0.79 -0.75 4.39 4.65 6fabH1 THR 118 HB 0.17 -0.04 0.12 -0.04 4.32 4.53 6fabH1 THR 118 HG23 0.25 -0.00 -0.11 -0.04 1.22 1.32 6fabH1 VAL 119 H 0.09 0.18 0.07 -0.55 8.24 8.03 6fabH1 VAL 119 HA 0.06 0.26 0.61 -0.75 4.13 4.31 6fabH1 VAL 119 HB 0.05 -0.05 0.05 -0.04 2.12 2.13 6fabH1 VAL 119 HG13 0.03 -0.01 -0.44 -0.04 0.97 0.50 6fabH1 VAL 119 HG23 0.06 0.02 -0.26 -0.04 0.95 0.73 6fabH1 SER 120 H 0.02 0.71 0.38 -0.55 8.46 9.03 6fabH1 SER 120 HA -0.03 0.09 0.74 -0.75 4.49 4.54 6fabH1 SER 120 HB2 0.11 0.02 -0.38 -0.04 3.95 3.67 6fabH1 SER 120 HB3 -0.06 0.11 -0.06 -0.04 3.93 3.88 6fabH1 SER 121 H -0.15 0.10 0.20 -0.55 8.46 8.06 6fabH1 SER 121 HA -0.08 0.15 0.78 -0.75 4.49 4.59 6fabH1 SER 121 HB2 -0.07 0.02 0.09 -0.04 3.95 3.94 6fabH1 SER 121 HB3 -0.06 -0.03 0.03 -0.04 3.93 3.83 6fabH1 ALA 122 H -0.39 -0.09 0.11 -0.55 8.40 7.49 6fabH1 ALA 122 HA -0.24 0.06 0.35 -0.75 4.34 3.75 6fabH1 ALA 122 HB3 -0.90 0.02 0.09 -0.04 1.41 0.59 6fabH1 LYS 123 H -0.10 0.11 0.11 -0.55 8.42 7.99 6fabH1 LYS 123 HA 0.03 0.19 0.87 -0.75 4.32 4.66 6fabH1 LYS 123 HB2 0.02 -0.00 0.02 -0.04 1.87 1.86 6fabH1 LYS 123 HB3 0.06 0.03 0.07 -0.04 1.79 1.91 6fabH1 LYS 123 HG2 -0.02 0.03 -0.09 -0.04 1.46 1.34 6fabH1 LYS 123 HG3 0.01 -0.02 0.00 -0.04 1.46 1.41 6fabH1 LYS 123 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 6fabH1 LYS 123 HD3 0.02 0.05 -0.02 -0.04 1.68 1.69 6fabH1 LYS 123 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 6fabH1 LYS 123 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 6fabH1 THR 124 H 0.17 0.07 0.06 -0.55 8.28 8.03 6fabH1 THR 124 HA 0.31 0.23 0.39 -0.75 4.39 4.57 6fabH1 THR 124 HB 0.11 -0.06 0.16 -0.04 4.32 4.48 6fabH1 THR 124 HG23 0.11 0.02 -0.08 -0.04 1.22 1.23 6fabH1 THR 125 H 0.28 0.59 0.41 -0.55 8.28 9.02 6fabH1 THR 125 HA 0.11 0.13 0.86 -0.75 4.39 4.74 6fabH1 THR 125 HB 0.16 -0.10 0.17 -0.04 4.32 4.52 6fabH1 THR 125 HG23 0.07 0.01 0.02 -0.04 1.22 1.28 6fabH1 PRO 126 HA 0.02 0.11 0.77 -0.51 4.44 4.82 6fabH1 PRO 126 HB2 0.02 0.07 -0.05 -0.04 2.28 2.28 6fabH1 PRO 126 HB3 0.08 -0.02 0.05 -0.04 2.02 2.09 6fabH1 PRO 126 HG2 0.04 0.01 0.05 -0.04 2.03 2.10 6fabH1 PRO 126 HG3 0.07 0.07 0.03 -0.04 2.03 2.16 6fabH1 PRO 126 HD2 0.05 0.08 0.21 -0.04 3.68 3.99 6fabH1 PRO 126 HD3 0.08 0.20 0.25 -0.04 3.65 4.14 6fabH1 PRO 127 HA 0.05 -0.02 0.04 -0.51 4.44 4.00 6fabH1 PRO 127 HB2 -0.08 0.02 -0.28 -0.04 2.28 1.89 6fabH1 PRO 127 HB3 -0.09 0.06 -0.18 -0.04 2.02 1.76 6fabH1 PRO 127 HG2 -0.14 -0.00 -0.22 -0.04 2.03 1.62 6fabH1 PRO 127 HG3 -0.32 0.04 -0.15 -0.04 2.03 1.56 6fabH1 PRO 127 HD2 -0.06 0.08 -0.02 -0.04 3.68 3.64 6fabH1 PRO 127 HD3 -0.26 0.15 0.13 -0.04 3.65 3.63 6fabH1 SER 128 H -0.02 -0.09 0.18 -0.55 8.46 7.98 6fabH1 SER 128 HA -0.19 0.23 0.78 -0.75 4.49 4.55 6fabH1 SER 128 HB2 -0.18 -0.12 0.11 -0.04 3.95 3.73 6fabH1 SER 128 HB3 -0.51 0.08 0.03 -0.04 3.93 3.49 6fabH1 VAL 129 H -0.39 0.27 0.11 -0.55 8.24 7.68 6fabH1 VAL 129 HA -0.19 0.29 0.90 -0.75 4.13 4.37 6fabH1 VAL 129 HB -0.16 -0.01 0.04 -0.04 2.12 1.95 6fabH1 VAL 129 HG13 -0.12 0.00 -0.23 -0.04 0.97 0.58 6fabH1 VAL 129 HG23 -0.14 0.00 -0.24 -0.04 0.95 0.53 6fabH1 TYR 130 H 0.02 0.52 0.32 -0.55 8.29 8.60 6fabH1 TYR 130 HA 0.01 0.23 0.97 -0.75 4.56 5.02 6fabH1 TYR 130 HB2 0.03 -0.09 0.11 -0.04 3.06 3.08 6fabH1 TYR 130 HB3 0.02 0.11 0.08 -0.04 2.98 3.15 6fabH1 TYR 130 HD2 0.02 0.04 -0.02 -0.04 7.15 7.15 6fabH1 TYR 130 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 6fabH1 PRO 131 HA 0.11 0.12 0.62 -0.51 4.44 4.78 6fabH1 PRO 131 HB2 0.09 0.01 -0.02 -0.04 2.28 2.32 6fabH1 PRO 131 HB3 0.07 -0.00 -0.10 -0.04 2.02 1.95 6fabH1 PRO 131 HG2 0.08 0.07 0.11 -0.04 2.03 2.26 6fabH1 PRO 131 HG3 0.06 0.06 0.09 -0.04 2.03 2.21 6fabH1 PRO 131 HD2 0.16 0.10 0.27 -0.04 3.68 4.17 6fabH1 PRO 131 HD3 0.08 0.15 0.15 -0.04 3.65 3.99 6fabH1 LEU 132 H 0.16 0.63 0.20 -0.55 8.37 8.81 6fabH1 LEU 132 HA 0.08 0.14 0.79 -0.75 4.35 4.61 6fabH1 LEU 132 HB2 0.15 -0.07 -0.26 -0.04 1.64 1.43 6fabH1 LEU 132 HB3 0.10 -0.02 -0.01 -0.04 1.64 1.67 6fabH1 LEU 132 HG 0.07 0.02 -0.09 -0.04 1.64 1.60 6fabH1 LEU 132 HD13 0.11 0.09 -0.33 -0.04 0.93 0.75 6fabH1 LEU 132 HD23 0.11 -0.03 -0.21 -0.04 0.89 0.72 6fabH1 ALA 133 H 0.06 0.23 0.04 -0.55 8.40 8.18 6fabH1 ALA 133 HA 0.06 0.14 0.86 -0.75 4.34 4.65 6fabH1 ALA 133 HB3 0.05 -0.00 -0.04 -0.04 1.41 1.37 6fabH1 PRO 134 HA 0.02 -0.06 0.37 -0.51 4.44 4.27 6fabH1 PRO 134 HB2 0.01 0.01 0.10 -0.04 2.28 2.36 6fabH1 PRO 134 HB3 0.01 -0.04 0.12 -0.04 2.02 2.07 6fabH1 PRO 134 HG2 0.01 0.04 0.14 -0.04 2.03 2.17 6fabH1 PRO 134 HG3 0.01 0.34 0.24 -0.04 2.03 2.58 6fabH1 PRO 134 HD2 0.02 0.07 0.16 -0.04 3.68 3.89 6fabH1 PRO 134 HD3 0.03 0.09 0.27 -0.04 3.65 4.00 6fabH1 GLY 135 H 0.01 0.01 0.12 -0.55 8.43 8.02 6fabH1 GLY 135 HA2 0.01 0.29 0.64 -0.51 4.01 4.44 6fabH1 GLY 135 HA3 0.01 -0.12 0.38 -0.51 4.01 3.77 6fabH1 SER 136 H 0.01 0.07 0.10 -0.55 8.46 8.09 6fabH1 SER 136 HA 0.01 0.01 0.29 -0.75 4.49 4.04 6fabH1 SER 136 HB2 0.00 -0.03 0.11 -0.04 3.95 3.99 6fabH1 SER 136 HB3 0.00 0.01 0.06 -0.04 3.93 3.96 6fabH1 ALA 137 H 0.00 0.02 0.06 -0.55 8.40 7.94 6fabH1 ALA 137 HA 0.00 0.01 0.72 -0.75 4.34 4.32 6fabH1 ALA 137 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 6fabH1 ALA 138 H 0.00 0.03 0.10 -0.55 8.40 7.98 6fabH1 ALA 138 HA 0.01 0.18 0.39 -0.75 4.34 4.16 6fabH1 ALA 138 HB3 0.00 -0.01 0.04 -0.04 1.41 1.39 6fabH1 GLN 139 H 0.01 0.25 0.18 -0.55 8.47 8.36 6fabH1 GLN 139 HA 0.00 0.05 0.78 -0.75 4.36 4.44 6fabH1 GLN 139 HB2 0.01 0.18 -0.14 -0.04 2.15 2.15 6fabH1 GLN 139 HB3 0.01 -0.04 0.06 -0.04 2.02 2.00 6fabH1 GLN 139 HG2 0.01 0.07 -0.20 -0.04 2.40 2.23 6fabH1 GLN 139 HG3 0.01 -0.06 0.07 -0.04 2.39 2.36 6fabH1 GLN 139 HE21 0.01 0.01 -0.03 -0.04 6.97 6.93 6fabH1 GLN 139 HE22 0.01 0.00 0.03 -0.04 7.69 7.69 6fabH1 THR 140 H 0.00 0.08 0.11 -0.55 8.28 7.93 6fabH1 THR 140 HA 0.00 -0.05 0.37 -0.75 4.39 3.95 6fabH1 THR 140 HB -0.01 0.05 0.57 -0.04 4.32 4.90 6fabH1 THR 140 HG23 -0.00 0.03 -0.10 -0.04 1.22 1.10 6fabH1 ASN 141 H -0.00 0.07 0.04 -0.55 8.53 8.10 6fabH1 ASN 141 HA -0.00 0.18 0.76 -0.75 4.76 4.93 6fabH1 ASN 141 HB2 -0.00 0.02 0.00 -0.04 2.88 2.85 6fabH1 ASN 141 HB3 0.00 0.05 -0.18 -0.04 2.79 2.62 6fabH1 ASN 141 HD21 0.00 -0.02 0.03 -0.04 7.03 7.01 6fabH1 ASN 141 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72 6fabH1 SER 142 H -0.01 0.35 -0.18 -0.55 8.46 8.07 6fabH1 SER 142 HA -0.01 0.00 0.35 -0.75 4.49 4.09 6fabH1 SER 142 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.95 6fabH1 SER 142 HB3 -0.00 0.08 0.32 -0.04 3.93 4.29 6fabH1 MET 143 H -0.01 0.14 -0.02 -0.55 8.47 8.03 6fabH1 MET 143 HA -0.02 0.11 0.79 -0.75 4.52 4.64 6fabH1 MET 143 HB2 -0.02 -0.06 -0.16 -0.04 2.15 1.87 6fabH1 MET 143 HB3 -0.03 0.13 -0.04 -0.04 2.03 2.04 6fabH1 MET 143 HG2 -0.01 -0.11 -0.07 -0.04 2.63 2.40 6fabH1 MET 143 HG3 -0.02 0.01 -0.09 -0.04 2.56 2.43 6fabH1 MET 143 HE3 -0.04 0.01 -0.26 -0.04 2.10 1.76 6fabH1 VAL 144 H -0.03 0.69 0.24 -0.55 8.24 8.59 6fabH1 VAL 144 HA -0.01 0.28 0.99 -0.75 4.13 4.64 6fabH1 VAL 144 HB -0.02 0.02 -0.13 -0.04 2.12 1.95 6fabH1 VAL 144 HG13 -0.01 0.04 0.10 -0.04 0.97 1.06 6fabH1 VAL 144 HG23 -0.03 -0.05 -0.15 -0.04 0.95 0.68 6fabH1 THR 145 H -0.01 0.24 0.22 -0.55 8.28 8.17 6fabH1 THR 145 HA -0.07 0.29 1.01 -0.75 4.39 4.87 6fabH1 THR 145 HB 0.01 -0.03 0.07 -0.04 4.32 4.32 6fabH1 THR 145 HG23 0.02 0.01 -0.08 -0.04 1.22 1.12 6fabH1 LEU 146 H -0.12 0.60 0.41 -0.55 8.37 8.70 6fabH1 LEU 146 HA 0.03 0.25 0.83 -0.75 4.35 4.71 6fabH1 LEU 146 HB2 -0.17 -0.09 -0.04 -0.04 1.64 1.29 6fabH1 LEU 146 HB3 0.08 0.08 0.13 -0.04 1.64 1.89 6fabH1 LEU 146 HG -0.09 -0.05 -0.35 -0.04 1.64 1.11 6fabH1 LEU 146 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.73 6fabH1 LEU 146 HD23 0.01 0.05 -0.09 -0.04 0.89 0.83 6fabH1 GLY 147 H 0.17 0.61 0.37 -0.55 8.43 9.03 6fabH1 GLY 147 HA2 0.36 0.29 1.12 -0.51 4.01 5.26 6fabH1 GLY 147 HA3 0.21 -0.03 0.36 -0.51 4.01 4.04 6fabH1 CYS 148 H 0.29 0.48 0.35 -0.55 8.50 9.07 6fabH1 CYS 148 HA 0.12 0.25 0.80 -0.75 4.58 5.00 6fabH1 CYS 148 HB2 0.01 0.01 -0.32 -0.04 2.97 2.63 6fabH1 CYS 148 HB3 0.08 -0.05 0.07 -0.04 2.97 3.02 6fabH1 LEU 149 H 0.13 0.58 0.29 -0.55 8.37 8.81 6fabH1 LEU 149 HA 0.13 0.23 0.95 -0.75 4.35 4.91 6fabH1 LEU 149 HB2 0.14 -0.02 -0.03 -0.04 1.64 1.68 6fabH1 LEU 149 HB3 0.23 -0.02 0.19 -0.04 1.64 2.00 6fabH1 LEU 149 HG 0.10 -0.02 -0.04 -0.04 1.64 1.64 6fabH1 LEU 149 HD13 0.24 -0.01 -0.15 -0.04 0.93 0.97 6fabH1 LEU 149 HD23 0.11 0.02 -0.03 -0.04 0.89 0.95 6fabH1 VAL 150 H 0.11 0.69 0.26 -0.55 8.24 8.74 6fabH1 VAL 150 HA -0.03 0.18 0.75 -0.75 4.13 4.28 6fabH1 VAL 150 HB 0.08 -0.05 0.15 -0.04 2.12 2.26 6fabH1 VAL 150 HG13 -0.13 -0.00 -0.16 -0.04 0.97 0.64 6fabH1 VAL 150 HG23 -0.06 -0.01 -0.28 -0.04 0.95 0.57 6fabH1 LYS 151 H 0.02 0.80 0.27 -0.55 8.42 8.95 6fabH1 LYS 151 HA 0.14 0.24 0.99 -0.75 4.32 4.94 6fabH1 LYS 151 HB2 0.27 0.05 0.08 -0.04 1.87 2.23 6fabH1 LYS 151 HB3 0.16 -0.02 0.14 -0.04 1.79 2.02 6fabH1 LYS 151 HG2 0.11 0.02 -0.03 -0.04 1.46 1.51 6fabH1 LYS 151 HG3 0.15 -0.03 -0.09 -0.04 1.46 1.46 6fabH1 LYS 151 HD2 0.10 -0.01 -0.05 -0.04 1.69 1.68 6fabH1 LYS 151 HD3 0.20 0.00 -0.04 -0.04 1.68 1.81 6fabH1 LYS 151 HE2 0.08 0.01 -0.06 -0.04 2.99 2.98 6fabH1 LYS 151 HE3 0.06 0.01 -0.09 -0.04 2.99 2.93 6fabH1 GLY 152 H 0.08 -0.01 0.10 -0.55 8.43 8.05 6fabH1 GLY 152 HA2 0.04 0.35 0.58 -0.51 4.01 4.47 6fabH1 GLY 152 HA3 0.06 -0.07 0.27 -0.51 4.01 3.76 6fabH1 TYR 153 H 0.01 0.51 0.07 -0.55 8.29 8.33 6fabH1 TYR 153 HA -0.01 0.28 0.39 -0.75 4.56 4.47 6fabH1 TYR 153 HB2 -0.56 0.15 -0.04 -0.04 3.06 2.58 6fabH1 TYR 153 HB3 -0.24 -0.15 -0.23 -0.04 2.98 2.32 6fabH1 TYR 153 HD2 -0.08 0.16 -0.33 -0.04 7.15 6.86 6fabH1 TYR 153 HE2 -0.10 -0.07 -0.22 -0.04 6.85 6.42 6fabH1 PHE 154 H 0.25 0.63 0.34 -0.55 8.34 9.01 6fabH1 PHE 154 HA 0.26 -0.02 0.48 -0.75 4.62 4.58 6fabH1 PHE 154 HB2 0.05 0.04 -0.20 -0.04 3.15 3.00 6fabH1 PHE 154 HB3 0.10 0.22 0.01 -0.04 3.06 3.35 6fabH1 PHE 154 HD2 0.05 0.02 -0.30 -0.04 7.28 7.01 6fabH1 PHE 154 HE2 0.08 -0.02 -0.10 -0.04 7.38 7.30 6fabH1 PHE 154 HZ 0.09 -0.02 -0.08 -0.04 7.32 7.26 6fabH1 PRO 155 HA -1.06 0.01 0.27 -0.51 4.44 3.16 6fabH1 PRO 155 HB2 -0.27 0.13 0.14 -0.04 2.28 2.23 6fabH1 PRO 155 HB3 -0.61 -0.02 0.08 -0.04 2.02 1.43 6fabH1 PRO 155 HG2 -0.08 0.09 -0.01 -0.04 2.03 1.99 6fabH1 PRO 155 HG3 -0.07 -0.00 0.06 -0.04 2.03 1.97 6fabH1 PRO 155 HD2 0.08 0.12 0.46 -0.04 3.68 4.30 6fabH1 PRO 155 HD3 0.05 0.04 -0.18 -0.04 3.65 3.51 6fabH1 GLU 156 H -0.39 0.05 0.05 -0.55 8.60 7.76 6fabH1 GLU 156 HA 0.01 0.09 0.62 -0.75 4.29 4.26 6fabH1 GLU 156 HB2 -0.28 -0.02 0.06 -0.04 2.09 1.80 6fabH1 GLU 156 HB3 -0.17 0.04 -0.00 -0.04 1.99 1.81 6fabH1 GLU 156 HG2 -1.17 0.01 -0.04 -0.04 2.34 1.10 6fabH1 GLU 156 HG3 -1.04 0.01 -0.02 -0.04 2.34 1.25 6fabH1 PRO 157 HA -0.02 -0.01 0.35 -0.51 4.44 4.25 6fabH1 PRO 157 HB2 -0.04 0.15 0.09 -0.04 2.28 2.44 6fabH1 PRO 157 HB3 -0.04 -0.01 0.06 -0.04 2.02 1.99 6fabH1 PRO 157 HG2 -0.05 0.02 -0.15 -0.04 2.03 1.81 6fabH1 PRO 157 HG3 -0.04 0.02 -0.00 -0.04 2.03 1.97 6fabH1 PRO 157 HD2 -0.06 0.05 0.33 -0.04 3.68 3.95 6fabH1 PRO 157 HD3 -0.05 0.09 0.00 -0.04 3.65 3.65 6fabH1 VAL 158 H -0.08 0.17 0.18 -0.55 8.24 7.96 6fabH1 VAL 158 HA -0.09 0.31 0.88 -0.75 4.13 4.48 6fabH1 VAL 158 HB -0.26 0.02 -0.02 -0.04 2.12 1.82 6fabH1 VAL 158 HG13 -0.93 -0.01 -0.14 -0.04 0.97 -0.16 6fabH1 VAL 158 HG23 -0.25 -0.03 -0.10 -0.04 0.95 0.52 6fabH1 THR 159 H -0.09 0.53 0.31 -0.55 8.28 8.49 6fabH1 THR 159 HA -0.05 0.20 0.97 -0.75 4.39 4.76 6fabH1 THR 159 HB -0.06 -0.07 0.13 -0.04 4.32 4.28 6fabH1 THR 159 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.05 6fabH1 VAL 160 H -0.05 0.26 0.12 -0.55 8.24 8.03 6fabH1 VAL 160 HA -0.15 0.24 1.00 -0.75 4.13 4.46 6fabH1 VAL 160 HB -0.03 -0.01 -0.02 -0.04 2.12 2.01 6fabH1 VAL 160 HG13 -0.29 -0.00 -0.25 -0.04 0.97 0.38 6fabH1 VAL 160 HG23 -0.08 -0.01 -0.24 -0.04 0.95 0.58 6fabH1 THR 161 H -0.23 0.60 0.34 -0.55 8.28 8.44 6fabH1 THR 161 HA 0.01 0.14 0.63 -0.75 4.39 4.42 6fabH1 THR 161 HB -0.08 0.09 -0.15 -0.04 4.32 4.13 6fabH1 THR 161 HG23 -0.05 -0.05 -0.18 -0.04 1.22 0.89 6fabH1 TRP 162 H 0.19 0.36 0.15 -0.55 7.97 8.11 6fabH1 TRP 162 HA -0.00 0.26 0.94 -0.75 4.62 5.07 6fabH1 TRP 162 HB2 -0.01 0.30 0.20 -0.04 3.23 3.67 6fabH1 TRP 162 HB3 -0.01 -0.02 0.07 -0.04 3.23 3.23 6fabH1 TRP 162 HD1 -0.02 0.03 -0.21 -0.04 7.22 6.98 6fabH1 TRP 162 HE1 0.01 -0.02 -0.31 -0.04 10.20 9.84 6fabH1 TRP 162 HE3 0.00 -0.01 -0.20 -0.04 7.59 7.34 6fabH1 TRP 162 HZ2 0.04 0.07 -0.39 -0.04 7.44 7.13 6fabH1 TRP 162 HZ3 0.02 -0.01 -0.30 -0.04 7.13 6.80 6fabH1 TRP 162 HH2 0.03 0.08 -0.40 -0.04 7.19 6.86 6fabH1 ASN 163 H 0.15 0.69 0.24 -0.55 8.53 9.06 6fabH1 ASN 163 HA 0.07 0.06 0.32 -0.75 4.76 4.46 6fabH1 ASN 163 HB2 0.12 -0.00 -0.29 -0.04 2.88 2.67 6fabH1 ASN 163 HB3 0.06 0.03 0.22 -0.04 2.79 3.06 6fabH1 ASN 163 HD21 0.07 0.37 0.12 -0.04 7.03 7.55 6fabH1 ASN 163 HD22 0.06 -0.03 0.01 -0.04 7.74 7.73 6fabH1 SER 164 H 0.01 0.11 -0.24 -0.55 8.46 7.80 6fabH1 SER 164 HA -0.01 0.04 0.16 -0.75 4.49 3.92 6fabH1 SER 164 HB2 0.01 0.15 0.08 -0.04 3.95 4.16 6fabH1 SER 164 HB3 -0.00 0.03 0.15 -0.04 3.93 4.07 6fabH1 GLY 165 H 0.06 0.30 -0.61 -0.55 8.43 7.63 6fabH1 GLY 165 HA2 0.05 -0.02 0.21 -0.51 4.01 3.74 6fabH1 GLY 165 HA3 0.02 0.17 0.56 -0.51 4.01 4.25 6fabH1 SER 166 H 0.04 0.47 -0.26 -0.55 8.46 8.16 6fabH1 SER 166 HA 0.02 0.03 0.50 -0.75 4.49 4.29 6fabH1 SER 166 HB2 0.04 0.01 0.13 -0.04 3.95 4.09 6fabH1 SER 166 HB3 0.02 -0.06 0.08 -0.04 3.93 3.94 6fabH1 LEU 167 H 0.09 0.34 -0.36 -0.55 8.37 7.89 6fabH1 LEU 167 HA 0.01 0.05 0.59 -0.75 4.35 4.25 6fabH1 LEU 167 HB2 0.07 -0.03 -0.10 -0.04 1.64 1.54 6fabH1 LEU 167 HB3 0.16 -0.09 0.02 -0.04 1.64 1.69 6fabH1 LEU 167 HG -0.11 0.04 -0.07 -0.04 1.64 1.46 6fabH1 LEU 167 HD13 -0.04 0.00 0.00 -0.04 0.93 0.86 6fabH1 LEU 167 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 6fabH1 SER 168 H 0.00 0.19 0.18 -0.55 8.46 8.29 6fabH1 SER 168 HA 0.03 0.19 0.83 -0.75 4.49 4.79 6fabH1 SER 168 HB2 0.00 -0.05 0.08 -0.04 3.95 3.95 6fabH1 SER 168 HB3 0.03 0.01 0.06 -0.04 3.93 3.99 6fabH1 SER 169 H -0.04 0.07 0.19 -0.55 8.46 8.13 6fabH1 SER 169 HA -0.07 0.12 0.93 -0.75 4.49 4.72 6fabH1 SER 169 HB2 -0.04 -0.00 0.21 -0.04 3.95 4.07 6fabH1 SER 169 HB3 -0.05 0.03 0.10 -0.04 3.93 3.97 6fabH1 GLY 170 H -0.14 0.18 0.15 -0.55 8.43 8.08 6fabH1 GLY 170 HA2 -0.18 0.00 0.30 -0.51 4.01 3.62 6fabH1 GLY 170 HA3 -0.16 0.24 0.55 -0.51 4.01 4.13 6fabH1 VAL 171 H -0.18 0.12 -0.29 -0.55 8.24 7.34 6fabH1 VAL 171 HA -0.23 0.38 0.87 -0.75 4.13 4.39 6fabH1 VAL 171 HB -0.16 -0.00 -0.13 -0.04 2.12 1.79 6fabH1 VAL 171 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 6fabH1 VAL 171 HG23 0.18 -0.01 -0.17 -0.04 0.95 0.91 6fabH1 HIS 172 H -0.01 0.55 0.34 -0.55 8.41 8.74 6fabH1 HIS 172 HA -0.18 0.19 0.75 -0.75 4.63 4.63 6fabH1 HIS 172 HB2 -0.13 -0.07 0.15 -0.04 3.26 3.17 6fabH1 HIS 172 HB3 -0.68 0.02 -0.06 -0.04 3.20 2.44 6fabH1 HIS 172 HD2 0.03 -0.02 -0.10 -0.04 6.97 6.84 6fabH1 HIS 172 HE1 -0.02 -0.03 -0.04 -0.04 7.75 7.61 6fabH1 THR 173 H -0.12 0.24 0.09 -0.55 8.28 7.94 6fabH1 THR 173 HA 0.03 0.26 1.06 -0.75 4.39 4.99 6fabH1 THR 173 HB -0.01 -0.01 0.14 -0.04 4.32 4.40 6fabH1 THR 173 HG23 0.06 0.02 -0.04 -0.04 1.22 1.21 6fabH1 PHE 174 H 0.22 0.57 0.32 -0.55 8.34 8.90 6fabH1 PHE 174 HA 0.05 0.10 0.58 -0.75 4.62 4.60 6fabH1 PHE 174 HB2 0.07 -0.13 0.19 -0.04 3.15 3.24 6fabH1 PHE 174 HB3 0.05 0.09 0.06 -0.04 3.06 3.22 6fabH1 PHE 174 HD2 0.05 0.05 -0.12 -0.04 7.28 7.23 6fabH1 PHE 174 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.23 6fabH1 PHE 174 HZ -0.08 -0.02 -0.09 -0.04 7.32 7.09 6fabH1 PRO 175 HA 0.09 -0.04 0.49 -0.51 4.44 4.48 6fabH1 PRO 175 HB2 0.10 0.02 0.13 -0.04 2.28 2.50 6fabH1 PRO 175 HB3 0.08 0.02 0.17 -0.04 2.02 2.24 6fabH1 PRO 175 HG2 0.07 0.02 0.12 -0.04 2.03 2.20 6fabH1 PRO 175 HG3 0.06 0.05 0.12 -0.04 2.03 2.22 6fabH1 PRO 175 HD2 0.20 0.07 0.23 -0.04 3.68 4.14 6fabH1 PRO 175 HD3 0.09 0.18 0.31 -0.04 3.65 4.19 6fabH1 ALA 176 H 0.11 -0.00 0.19 -0.55 8.40 8.15 6fabH1 ALA 176 HA 0.17 0.21 0.73 -0.75 4.34 4.70 6fabH1 ALA 176 HB3 0.19 -0.04 -0.01 -0.04 1.41 1.51 6fabH1 VAL 177 H 0.13 0.58 0.42 -0.55 8.24 8.81 6fabH1 VAL 177 HA 0.10 0.17 0.96 -0.75 4.13 4.61 6fabH1 VAL 177 HB 0.03 0.02 0.05 -0.04 2.12 2.19 6fabH1 VAL 177 HG13 0.06 0.02 -0.15 -0.04 0.97 0.86 6fabH1 VAL 177 HG23 0.04 0.01 -0.09 -0.04 0.95 0.87 6fabH1 LEU 178 H 0.00 0.16 0.14 -0.55 8.37 8.12 6fabH1 LEU 178 HA -0.33 0.20 0.52 -0.75 4.35 3.99 6fabH1 LEU 178 HB2 -0.13 -0.03 0.07 -0.04 1.64 1.51 6fabH1 LEU 178 HB3 -0.09 0.01 0.16 -0.04 1.64 1.68 6fabH1 LEU 178 HG -0.18 -0.01 -0.04 -0.04 1.64 1.37 6fabH1 LEU 178 HD13 -0.88 0.05 -0.35 -0.04 0.93 -0.29 6fabH1 LEU 178 HD23 -0.08 -0.00 -0.03 -0.04 0.89 0.74 6fabH1 GLN 179 H -0.13 0.66 0.19 -0.55 8.47 8.65 6fabH1 GLN 179 HA -0.04 0.16 0.73 -0.75 4.36 4.46 6fabH1 GLN 179 HB2 -0.03 0.10 0.02 -0.04 2.15 2.20 6fabH1 GLN 179 HB3 -0.04 -0.14 0.16 -0.04 2.02 1.96 6fabH1 GLN 179 HG2 -0.02 0.03 0.07 -0.04 2.40 2.45 6fabH1 GLN 179 HG3 -0.01 0.02 0.01 -0.04 2.39 2.37 6fabH1 GLN 179 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.90 6fabH1 GLN 179 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 6fabH1 SER 180 H -0.04 0.19 0.03 -0.55 8.46 8.09 6fabH1 SER 180 HA -0.06 0.14 0.67 -0.75 4.49 4.49 6fabH1 SER 180 HB2 -0.03 0.01 0.19 -0.04 3.95 4.08 6fabH1 SER 180 HB3 -0.04 0.03 0.12 -0.04 3.93 4.00 6fabH1 ASP 181 H -0.10 0.68 0.14 -0.55 8.40 8.58 6fabH1 ASP 181 HA -0.14 0.03 0.26 -0.75 4.63 4.03 6fabH1 ASP 181 HB2 -0.12 0.23 -0.31 -0.04 2.71 2.48 6fabH1 ASP 181 HB3 -0.19 -0.12 0.17 -0.04 2.70 2.52 6fabH1 LEU 182 H -0.12 -0.04 -0.70 -0.55 8.37 6.97 6fabH1 LEU 182 HA -0.00 0.25 0.72 -0.75 4.35 4.56 6fabH1 LEU 182 HB2 -0.04 -0.14 -0.13 -0.04 1.64 1.28 6fabH1 LEU 182 HB3 -0.01 0.09 -0.22 -0.04 1.64 1.46 6fabH1 LEU 182 HG -0.06 0.03 -0.31 -0.04 1.64 1.26 6fabH1 LEU 182 HD13 0.01 0.04 -0.08 -0.04 0.93 0.85 6fabH1 LEU 182 HD23 0.03 0.04 -0.15 -0.04 0.89 0.77 6fabH1 TYR 183 H -0.19 0.77 0.22 -0.55 8.29 8.54 6fabH1 TYR 183 HA -0.15 0.17 0.82 -0.75 4.56 4.65 6fabH1 TYR 183 HB2 -1.67 0.00 -0.08 -0.04 3.06 1.27 6fabH1 TYR 183 HB3 -0.35 -0.05 -0.12 -0.04 2.98 2.43 6fabH1 TYR 183 HD2 -0.21 0.14 -0.24 -0.04 7.15 6.80 6fabH1 TYR 183 HE2 -0.14 -0.02 -0.10 -0.04 6.85 6.55 6fabH1 THR 184 H 0.07 0.49 0.39 -0.55 8.28 8.67 6fabH1 THR 184 HA 0.15 0.47 1.04 -0.75 4.39 5.30 6fabH1 THR 184 HB 0.06 -0.06 0.15 -0.04 4.32 4.43 6fabH1 THR 184 HG23 0.09 -0.02 -0.06 -0.04 1.22 1.19 6fabH1 LEU 185 H 0.22 0.44 0.33 -0.55 8.37 8.81 6fabH1 LEU 185 HA 0.16 0.22 0.48 -0.75 4.35 4.45 6fabH1 LEU 185 HB2 0.18 0.20 0.21 -0.04 1.64 2.20 6fabH1 LEU 185 HB3 0.21 -0.07 0.07 -0.04 1.64 1.82 6fabH1 LEU 185 HG 0.16 -0.06 -0.06 -0.04 1.64 1.64 6fabH1 LEU 185 HD13 0.08 -0.00 -0.25 -0.04 0.93 0.72 6fabH1 LEU 185 HD23 0.11 0.03 -0.02 -0.04 0.89 0.97 6fabH1 SER 186 H 0.25 0.31 0.27 -0.55 8.46 8.74 6fabH1 SER 186 HA 0.17 0.26 0.86 -0.75 4.49 5.02 6fabH1 SER 186 HB2 0.19 0.02 0.11 -0.04 3.95 4.22 6fabH1 SER 186 HB3 0.13 0.02 -0.04 -0.04 3.93 3.99 6fabH1 SER 187 H 0.28 0.49 0.40 -0.55 8.46 9.08 6fabH1 SER 187 HA 0.28 0.42 0.96 -0.75 4.49 5.40 6fabH1 SER 187 HB2 0.19 -0.02 -0.18 -0.04 3.95 3.90 6fabH1 SER 187 HB3 0.31 -0.06 0.02 -0.04 3.93 4.16 6fabH1 SER 188 H 0.24 0.52 0.40 -0.55 8.46 9.06 6fabH1 SER 188 HA 0.17 0.31 1.19 -0.75 4.49 5.40 6fabH1 SER 188 HB2 0.09 0.04 0.06 -0.04 3.95 4.09 6fabH1 SER 188 HB3 0.23 -0.05 -0.03 -0.04 3.93 4.04 6fabH1 VAL 189 H -0.40 0.60 0.35 -0.55 8.24 8.24 6fabH1 VAL 189 HA -0.41 0.23 0.55 -0.75 4.13 3.75 6fabH1 VAL 189 HB -2.11 -0.05 -0.22 -0.04 2.12 -0.30 6fabH1 VAL 189 HG13 -0.91 -0.01 -0.14 -0.04 0.97 -0.14 6fabH1 VAL 189 HG23 -0.47 0.01 -0.17 -0.04 0.95 0.27 6fabH1 THR 190 H -0.21 0.35 0.17 -0.55 8.28 8.04 6fabH1 THR 190 HA -0.11 0.35 1.04 -0.75 4.39 4.92 6fabH1 THR 190 HB -0.08 -0.04 0.15 -0.04 4.32 4.30 6fabH1 THR 190 HG23 -0.04 -0.02 -0.17 -0.04 1.22 0.96 6fabH1 VAL 191 H -0.09 0.76 0.34 -0.55 8.24 8.70 6fabH1 VAL 191 HA -0.08 0.15 0.75 -0.75 4.13 4.19 6fabH1 VAL 191 HB -0.05 0.14 -0.03 -0.04 2.12 2.13 6fabH1 VAL 191 HG13 -0.10 -0.01 -0.13 -0.04 0.97 0.69 6fabH1 VAL 191 HG23 -0.11 0.00 -0.14 -0.04 0.95 0.66 6fabH1 PRO 192 HA -0.02 0.11 0.85 -0.51 4.44 4.87 6fabH1 PRO 192 HB2 -0.02 -0.01 0.14 -0.04 2.28 2.35 6fabH1 PRO 192 HB3 -0.02 0.02 0.19 -0.04 2.02 2.17 6fabH1 PRO 192 HG2 -0.02 0.05 0.10 -0.04 2.03 2.11 6fabH1 PRO 192 HG3 -0.03 0.05 0.05 -0.04 2.03 2.06 6fabH1 PRO 192 HD2 -0.03 0.11 0.24 -0.04 3.68 3.96 6fabH1 PRO 192 HD3 -0.04 0.18 0.15 -0.04 3.65 3.89 6fabH1 SER 193 H -0.01 0.48 0.34 -0.55 8.46 8.73 6fabH1 SER 193 HA -0.01 0.11 0.47 -0.75 4.49 4.31 6fabH1 SER 193 HB2 -0.01 -0.05 0.15 -0.04 3.95 4.01 6fabH1 SER 193 HB3 -0.00 0.02 0.01 -0.04 3.93 3.91 6fabH1 SER 194 H -0.01 -0.01 -0.18 -0.55 8.46 7.71 6fabH1 SER 194 HA -0.00 0.08 0.45 -0.75 4.49 4.27 6fabH1 SER 194 HB2 -0.00 0.02 -0.07 -0.04 3.95 3.86 6fabH1 SER 194 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.93 6fabH1 PRO 195 HA -0.00 -0.02 0.61 -0.51 4.44 4.52 6fabH1 PRO 195 HB2 -0.02 0.21 0.06 -0.04 2.28 2.50 6fabH1 PRO 195 HB3 -0.01 -0.02 -0.01 -0.04 2.02 1.93 6fabH1 PRO 195 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.06 6fabH1 PRO 195 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 6fabH1 PRO 195 HD2 -0.01 -0.07 0.05 -0.04 3.68 3.60 6fabH1 PRO 195 HD3 -0.01 0.05 -0.08 -0.04 3.65 3.57 6fabH1 ARG 196 H -0.01 0.39 -0.19 -0.55 8.46 8.10 6fabH1 ARG 196 HA 0.01 0.14 1.13 -0.75 4.34 4.86 6fabH1 ARG 196 HB2 -0.01 -0.08 -0.24 -0.04 1.90 1.53 6fabH1 ARG 196 HB3 0.00 0.01 -0.07 -0.04 1.80 1.71 6fabH1 ARG 196 HG2 0.02 0.04 0.11 -0.04 1.67 1.81 6fabH1 ARG 196 HG3 0.03 -0.06 -0.07 -0.04 1.67 1.53 6fabH1 ARG 196 HD2 0.04 0.09 -0.05 -0.04 3.22 3.26 6fabH1 ARG 196 HD3 0.03 -0.07 -0.08 -0.04 3.22 3.06 6fabH1 PRO 197 HA 0.02 0.14 0.37 -0.51 4.44 4.47 6fabH1 PRO 197 HB2 0.02 0.01 0.18 -0.04 2.28 2.45 6fabH1 PRO 197 HB3 0.02 0.03 0.12 -0.04 2.02 2.14 6fabH1 PRO 197 HG2 0.01 0.01 -0.00 -0.04 2.03 2.01 6fabH1 PRO 197 HG3 0.01 -0.01 0.09 -0.04 2.03 2.08 6fabH1 PRO 197 HD2 0.01 0.09 0.40 -0.04 3.68 4.14 6fabH1 PRO 197 HD3 0.01 0.08 0.08 -0.04 3.65 3.78 6fabH1 SER 198 H 0.01 0.18 -0.16 -0.55 8.46 7.94 6fabH1 SER 198 HA 0.01 0.01 0.37 -0.75 4.49 4.12 6fabH1 SER 198 HB2 0.01 -0.07 -0.04 -0.04 3.95 3.80 6fabH1 SER 198 HB3 0.01 -0.07 0.04 -0.04 3.93 3.87 6fabH1 GLU 199 H 0.01 0.62 0.12 -0.55 8.60 8.80 6fabH1 GLU 199 HA 0.01 0.06 0.82 -0.75 4.29 4.43 6fabH1 GLU 199 HB2 0.01 0.04 -0.00 -0.04 2.09 2.10 6fabH1 GLU 199 HB3 0.01 -0.08 0.11 -0.04 1.99 1.99 6fabH1 GLU 199 HG2 0.01 -0.06 -0.09 -0.04 2.34 2.15 6fabH1 GLU 199 HG3 0.00 -0.07 0.10 -0.04 2.34 2.34 6fabH1 THR 200 H 0.02 0.06 0.10 -0.55 8.28 7.91 6fabH1 THR 200 HA 0.04 0.14 0.61 -0.75 4.39 4.42 6fabH1 THR 200 HB 0.03 -0.05 0.15 -0.04 4.32 4.41 6fabH1 THR 200 HG23 0.04 -0.02 -0.11 -0.04 1.22 1.08 6fabH1 VAL 201 H 0.07 0.32 0.21 -0.55 8.24 8.29 6fabH1 VAL 201 HA 0.13 0.09 0.56 -0.75 4.13 4.15 6fabH1 VAL 201 HB 0.10 0.06 0.12 -0.04 2.12 2.36 6fabH1 VAL 201 HG13 0.23 -0.02 -0.15 -0.04 0.97 0.99 6fabH1 VAL 201 HG23 0.04 0.02 -0.21 -0.04 0.95 0.76 6fabH1 THR 202 H 0.20 0.16 0.11 -0.55 8.28 8.20 6fabH1 THR 202 HA 0.06 0.29 0.97 -0.75 4.39 4.95 6fabH1 THR 202 HB 0.03 -0.14 -0.02 -0.04 4.32 4.14 6fabH1 THR 202 HG23 -0.02 0.02 -0.30 -0.04 1.22 0.88 6fabH1 CYS 203 H -0.19 0.72 0.31 -0.55 8.50 8.78 6fabH1 CYS 203 HA -0.89 0.21 1.19 -0.75 4.58 4.34 6fabH1 CYS 203 HB2 -1.10 0.04 -0.00 -0.04 2.97 1.87 6fabH1 CYS 203 HB3 -1.96 0.01 -0.03 -0.04 2.97 0.95 6fabH1 ASN 204 H -0.39 0.76 0.25 -0.55 8.53 8.60 6fabH1 ASN 204 HA -0.15 0.32 1.07 -0.75 4.76 5.25 6fabH1 ASN 204 HB2 -0.12 -0.08 0.06 -0.04 2.88 2.70 6fabH1 ASN 204 HB3 -0.09 0.08 -0.06 -0.04 2.79 2.68 6fabH1 ASN 204 HD21 -0.04 -0.05 -0.22 -0.04 7.03 6.68 6fabH1 ASN 204 HD22 -0.07 0.11 -0.16 -0.04 7.74 7.58 6fabH1 VAL 205 H -0.14 0.50 0.24 -0.55 8.24 8.28 6fabH1 VAL 205 HA -0.14 0.39 1.10 -0.75 4.13 4.74 6fabH1 VAL 205 HB -0.16 0.03 -0.04 -0.04 2.12 1.91 6fabH1 VAL 205 HG13 -0.18 -0.00 -0.23 -0.04 0.97 0.51 6fabH1 VAL 205 HG23 -0.15 -0.01 -0.18 -0.04 0.95 0.57 6fabH1 ALA 206 H -0.10 0.60 0.33 -0.55 8.40 8.69 6fabH1 ALA 206 HA -0.05 0.26 0.89 -0.75 4.34 4.68 6fabH1 ALA 206 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.35 6fabH1 HIS 207 H 0.00 0.78 0.12 -0.55 8.41 8.76 6fabH1 HIS 207 HA -0.14 0.29 0.96 -0.75 4.63 4.99 6fabH1 HIS 207 HB2 -0.15 -0.00 -0.09 -0.04 3.26 2.99 6fabH1 HIS 207 HB3 -0.07 -0.12 0.18 -0.04 3.20 3.15 6fabH1 HIS 207 HD2 -0.19 0.23 0.07 -0.04 6.97 7.03 6fabH1 HIS 207 HE1 0.09 0.27 -0.14 -0.04 7.75 7.92 6fabH1 PRO 208 HA -0.10 0.04 0.27 -0.51 4.44 4.14 6fabH1 PRO 208 HB2 -0.12 0.06 0.06 -0.04 2.28 2.24 6fabH1 PRO 208 HB3 -0.08 0.02 0.06 -0.04 2.02 1.98 6fabH1 PRO 208 HG2 -0.07 0.06 -0.01 -0.04 2.03 1.96 6fabH1 PRO 208 HG3 -0.07 -0.01 -0.06 -0.04 2.03 1.85 6fabH1 PRO 208 HD2 -0.14 0.27 0.13 -0.04 3.68 3.90 6fabH1 PRO 208 HD3 -0.07 0.24 -0.02 -0.04 3.65 3.75 6fabH1 ALA 209 H -0.50 0.21 -0.21 -0.55 8.40 7.35 6fabH1 ALA 209 HA -0.14 0.08 0.43 -0.75 4.34 3.96 6fabH1 ALA 209 HB3 -0.25 0.03 0.04 -0.04 1.41 1.20 6fabH1 SER 210 H -0.25 0.30 -0.19 -0.55 8.46 7.76 6fabH1 SER 210 HA 0.01 0.22 0.82 -0.75 4.49 4.79 6fabH1 SER 210 HB2 0.09 0.00 0.07 -0.04 3.95 4.07 6fabH1 SER 210 HB3 0.18 0.05 -0.19 -0.04 3.93 3.93 6fabH1 SER 211 H -0.08 0.30 -0.13 -0.55 8.46 8.00 6fabH1 SER 211 HA -0.04 0.03 0.26 -0.75 4.49 3.98 6fabH1 SER 211 HB2 -0.01 0.12 0.33 -0.04 3.95 4.34 6fabH1 SER 211 HB3 -0.02 -0.07 0.18 -0.04 3.93 3.98 6fabH1 THR 212 H -0.00 0.30 0.00 -0.55 8.28 8.03 6fabH1 THR 212 HA -0.00 0.15 0.73 -0.75 4.39 4.52 6fabH1 THR 212 HB 0.07 -0.07 0.04 -0.04 4.32 4.33 6fabH1 THR 212 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.03 6fabH1 LYS 213 H -0.02 0.38 0.17 -0.55 8.42 8.39 6fabH1 LYS 213 HA -0.04 0.20 0.83 -0.75 4.32 4.55 6fabH1 LYS 213 HB2 -0.03 0.01 -0.08 -0.04 1.87 1.72 6fabH1 LYS 213 HB3 -0.03 -0.02 0.00 -0.04 1.79 1.70 6fabH1 LYS 213 HG2 -0.05 0.03 -0.04 -0.04 1.46 1.37 6fabH1 LYS 213 HG3 -0.04 -0.00 -0.04 -0.04 1.46 1.34 6fabH1 LYS 213 HD2 -0.03 -0.01 -0.08 -0.04 1.69 1.53 6fabH1 LYS 213 HD3 -0.03 0.01 -0.07 -0.04 1.68 1.55 6fabH1 LYS 213 HE2 -0.04 -0.02 -0.12 -0.04 2.99 2.78 6fabH1 LYS 213 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.83 6fabH1 VAL 214 H -0.07 0.67 0.29 -0.55 8.24 8.58 6fabH1 VAL 214 HA -0.05 0.19 0.88 -0.75 4.13 4.39 6fabH1 VAL 214 HB -0.10 -0.08 0.06 -0.04 2.12 1.96 6fabH1 VAL 214 HG13 -0.08 -0.00 -0.13 -0.04 0.97 0.72 6fabH1 VAL 214 HG23 -0.06 0.00 -0.17 -0.04 0.95 0.68 6fabH1 ASP 215 H -0.05 0.25 0.11 -0.55 8.40 8.17 6fabH1 ASP 215 HA -0.09 0.27 0.97 -0.75 4.63 5.02 6fabH1 ASP 215 HB2 -0.03 0.00 0.12 -0.04 2.71 2.75 6fabH1 ASP 215 HB3 -0.04 -0.01 -0.05 -0.04 2.70 2.56 6fabH1 LYS 216 H -0.10 0.60 0.15 -0.55 8.42 8.51 6fabH1 LYS 216 HA -0.02 0.13 0.89 -0.75 4.32 4.56 6fabH1 LYS 216 HB2 -0.08 -0.04 -0.08 -0.04 1.87 1.62 6fabH1 LYS 216 HB3 -0.03 -0.02 -0.01 -0.04 1.79 1.69 6fabH1 LYS 216 HG2 -0.01 0.04 -0.07 -0.04 1.46 1.38 6fabH1 LYS 216 HG3 0.00 0.03 0.11 -0.04 1.46 1.56 6fabH1 LYS 216 HD2 -0.04 0.14 -0.03 -0.04 1.69 1.72 6fabH1 LYS 216 HD3 -0.07 -0.10 -0.19 -0.04 1.68 1.27 6fabH1 LYS 216 HE2 -0.06 -0.07 0.04 -0.04 2.99 2.86 6fabH1 LYS 216 HE3 -0.05 0.22 0.11 -0.04 2.99 3.22 6fabH1 LYS 217 H 0.01 0.17 0.09 -0.55 8.42 8.13 6fabH1 LYS 217 HA 0.05 0.09 0.85 -0.75 4.32 4.55 6fabH1 LYS 217 HB2 0.02 -0.05 0.05 -0.04 1.87 1.86 6fabH1 LYS 217 HB3 0.03 -0.00 0.00 -0.04 1.79 1.78 6fabH1 LYS 217 HG2 0.06 0.24 0.05 -0.04 1.46 1.77 6fabH1 LYS 217 HG3 0.04 -0.11 -0.06 -0.04 1.46 1.29 6fabH1 LYS 217 HD2 0.03 -0.06 -0.05 -0.04 1.69 1.57 6fabH1 LYS 217 HD3 0.03 -0.01 -0.18 -0.04 1.68 1.48 6fabH1 LYS 217 HE2 0.04 -0.14 0.04 -0.04 2.99 2.88 6fabH1 LYS 217 HE3 0.03 0.04 -0.01 -0.04 2.99 3.01 6fabH1 ILE 218 H 0.12 0.69 0.32 -0.55 8.25 8.83 6fabH1 ILE 218 HA 0.09 0.07 0.59 -0.75 4.18 4.17 6fabH1 ILE 218 HB 0.13 -0.02 0.11 -0.04 1.89 2.07 6fabH1 ILE 218 HG12 0.31 0.04 -0.10 -0.04 1.49 1.69 6fabH1 ILE 218 HG13 0.39 -0.02 -0.09 -0.04 1.21 1.45 6fabH1 ILE 218 HG23 0.12 0.01 -0.14 -0.04 0.93 0.87 6fabH1 ILE 218 HD13 0.19 -0.03 -0.18 -0.04 0.88 0.82 6fabH1 VAL 219 H 0.06 0.20 0.15 -0.55 8.24 8.09 6fabH1 VAL 219 HA 0.04 0.18 0.82 -0.75 4.13 4.41 6fabH1 VAL 219 HB 0.03 0.03 0.10 -0.04 2.12 2.23 6fabH1 VAL 219 HG13 0.03 0.00 -0.27 -0.04 0.97 0.70 6fabH1 VAL 219 HG23 0.03 0.02 0.00 -0.04 0.95 0.97 6fabH1 PRO 220 HA 0.02 0.09 0.57 -0.51 4.44 4.62 6fabH1 PRO 220 HB2 0.02 -0.03 -0.01 -0.04 2.28 2.21 6fabH1 PRO 220 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 6fabH1 PRO 220 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 6fabH1 PRO 220 HG3 0.02 0.08 0.09 -0.04 2.03 2.17 6fabH1 PRO 220 HD2 0.02 0.07 0.21 -0.04 3.68 3.94 6fabH1 PRO 220 HD3 0.03 0.18 0.21 -0.04 3.65 4.02 6fabH1 ARG 221 H 0.02 0.25 0.13 -0.55 8.46 8.31 6fabH1 ARG 221 HA 0.01 0.02 0.28 -0.75 4.34 3.90 6fabH1 ARG 221 HB2 0.02 0.03 -0.43 -0.04 1.90 1.48 6fabH1 ARG 221 HB3 0.02 -0.13 0.37 -0.04 1.80 2.02 6fabH1 ARG 221 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 6fabH1 ARG 221 HG3 0.01 0.02 -0.01 -0.04 1.67 1.65 6fabH1 ARG 221 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 6fabH1 ARG 221 HD3 0.01 -0.02 0.06 -0.04 3.22 3.23 6fabH1 ASP 222 H 0.02 0.09 0.08 -0.55 8.40 8.04 6fabH1 ASP 222 HA 0.02 0.20 0.49 -0.75 4.63 4.59 6fabH1 ASP 222 HB2 0.01 -0.03 0.03 -0.04 2.71 2.68 6fabH1 ASP 222 HB3 0.01 0.02 0.07 -0.04 2.70 2.75