============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 36 0.840 4.899 3.016 48.056 -99.200 -91.000 TYR 39 0.840 -0.235 10.497 49.660 -99.200 -91.000 HIS 46 0.900 -9.459 14.578 49.758 -99.200 -91.000 HIS 49 0.900 -5.166 13.869 49.240 -99.200 -91.000 PHE 64 1.000 7.057 -0.808 59.528 -99.200 -91.000 HIS 74 0.900 2.540 5.600 39.065 -99.200 -91.000 TYR 76 0.840 1.900 12.837 30.564 -99.200 -91.000 PHE 83 1.000 5.286 14.372 31.457 -99.200 -91.000 TYR 92 0.840 -0.729 23.314 47.493 -99.200 -91.000 PHE 97 1.000 0.923 14.658 51.089 -99.200 -91.000 PHE 109 1.000 7.694 14.639 51.737 -99.200 -91.000 TYR 115 0.840 11.403 5.605 41.473 -99.200 -91.000 TYR 121 0.840 10.024 2.251 37.439 -99.200 -91.000 TYR 158 0.840 -1.938 4.875 38.061 -99.200 -91.000 HIS 168 0.900 13.139 -0.446 40.107 -99.200 -91.000 HIS 184 0.900 -1.153 -1.872 47.695 -99.200 -91.000 TYR 196 0.840 12.681 -6.445 41.725 -99.200 -91.000 HIS 203 0.900 -4.865 -3.158 50.855 -99.200 -91.000 TYR 222 0.840 -13.698 17.948 48.746 -99.200 -91.000 TYR 240 0.840 -25.678 10.337 57.231 -99.200 -91.000 TYR 257 0.840 -11.227 6.035 60.061 -99.200 -91.000 HIS 258 0.900 -9.047 12.353 59.442 -99.200 -91.000 PHE 263 1.000 -5.408 17.315 68.273 -99.200 -91.000 TYR 277 0.840 -16.206 10.653 75.023 -99.200 -91.000 PHE 280 1.000 -14.735 5.618 66.900 -99.200 -91.000 PHE 287 1.000 -23.166 9.770 67.482 -99.200 -91.000 HIS 293 0.900 -27.331 14.880 73.836 -99.200 -91.000 TYR 304 0.840 -9.810 18.185 70.219 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cybB1 MET 1 HA 0.01 -0.14 0.19 -0.75 4.52 3.83 2cybB1 MET 1 HB2 0.02 -0.18 0.04 -0.04 2.15 1.98 2cybB1 MET 1 HB3 0.01 0.00 0.04 -0.04 2.03 2.05 2cybB1 MET 1 HG2 0.02 0.08 0.02 -0.04 2.63 2.71 2cybB1 MET 1 HG3 0.02 0.02 -0.13 -0.04 2.56 2.44 2cybB1 MET 1 HE3 0.02 0.07 -0.04 -0.04 2.10 2.11 2cybB1 ASP 2 H 0.01 -0.03 0.12 -0.55 8.40 7.95 2cybB1 ASP 2 HA 0.01 0.27 0.66 -0.75 4.63 4.81 2cybB1 ASP 2 HB2 0.01 0.02 0.19 -0.04 2.71 2.88 2cybB1 ASP 2 HB3 0.01 0.08 0.13 -0.04 2.70 2.87 2cybB1 ILE 3 H 0.01 0.17 0.17 -0.55 8.25 8.05 2cybB1 ILE 3 HA 0.02 0.23 0.37 -0.75 4.18 4.05 2cybB1 ILE 3 HB 0.01 0.13 0.12 -0.04 1.89 2.11 2cybB1 ILE 3 HG12 0.02 -0.08 -0.19 -0.04 1.49 1.20 2cybB1 ILE 3 HG13 0.02 0.10 0.06 -0.04 1.21 1.34 2cybB1 ILE 3 HG23 0.01 -0.01 0.05 -0.04 0.93 0.94 2cybB1 ILE 3 HD13 0.01 0.00 -0.00 -0.04 0.88 0.85 2cybB1 THR 4 H 0.01 0.07 -0.14 -0.55 8.28 7.66 2cybB1 THR 4 HA 0.01 0.09 0.40 -0.75 4.39 4.13 2cybB1 THR 4 HB 0.01 -0.03 0.05 -0.04 4.32 4.31 2cybB1 THR 4 HG23 0.01 0.02 -0.13 -0.04 1.22 1.07 2cybB1 GLU 5 H 0.01 0.08 -0.22 -0.55 8.60 7.93 2cybB1 GLU 5 HA 0.01 0.04 0.44 -0.75 4.29 4.03 2cybB1 GLU 5 HB2 0.01 -0.06 0.12 -0.04 2.09 2.13 2cybB1 GLU 5 HB3 0.01 0.15 -0.05 -0.04 1.99 2.06 2cybB1 GLU 5 HG2 0.01 -0.09 0.02 -0.04 2.34 2.24 2cybB1 GLU 5 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 2cybB1 LYS 6 H 0.02 0.42 -0.25 -0.55 8.42 8.06 2cybB1 LYS 6 HA 0.03 0.10 0.39 -0.75 4.32 4.08 2cybB1 LYS 6 HB2 0.04 0.00 0.12 -0.04 1.87 2.00 2cybB1 LYS 6 HB3 0.08 0.02 -0.00 -0.04 1.79 1.84 2cybB1 LYS 6 HG2 0.05 0.03 0.03 -0.04 1.46 1.52 2cybB1 LYS 6 HG3 0.03 0.10 -0.13 -0.04 1.46 1.42 2cybB1 LYS 6 HD2 0.04 -0.18 -0.09 -0.04 1.69 1.42 2cybB1 LYS 6 HD3 0.08 0.15 0.05 -0.04 1.68 1.92 2cybB1 LYS 6 HE2 0.03 0.09 -0.03 -0.04 2.99 3.04 2cybB1 LYS 6 HE3 0.02 0.16 -0.10 -0.04 2.99 3.03 2cybB1 LEU 7 H 0.02 0.55 -0.11 -0.55 8.37 8.28 2cybB1 LEU 7 HA 0.01 0.04 0.42 -0.75 4.35 4.07 2cybB1 LEU 7 HB2 0.01 0.06 0.14 -0.04 1.64 1.81 2cybB1 LEU 7 HB3 0.01 -0.08 -0.01 -0.04 1.64 1.51 2cybB1 LEU 7 HG 0.03 0.15 0.04 -0.04 1.64 1.82 2cybB1 LEU 7 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.82 2cybB1 LEU 7 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 2cybB1 ARG 8 H 0.01 0.48 -0.21 -0.55 8.46 8.18 2cybB1 ARG 8 HA 0.00 -0.04 0.36 -0.75 4.34 3.91 2cybB1 ARG 8 HB2 0.01 -0.08 0.08 -0.04 1.90 1.87 2cybB1 ARG 8 HB3 0.01 0.12 0.19 -0.04 1.80 2.07 2cybB1 ARG 8 HG2 0.01 -0.06 -0.03 -0.04 1.67 1.55 2cybB1 ARG 8 HG3 0.01 0.10 -0.30 -0.04 1.67 1.43 2cybB1 ARG 8 HD2 0.00 -0.00 0.05 -0.04 3.22 3.23 2cybB1 ARG 8 HD3 0.01 -0.06 -0.00 -0.04 3.22 3.13 2cybB1 LEU 9 H 0.00 0.58 -0.15 -0.55 8.37 8.26 2cybB1 LEU 9 HA -0.01 -0.02 0.39 -0.75 4.35 3.96 2cybB1 LEU 9 HB2 0.00 0.17 0.17 -0.04 1.64 1.95 2cybB1 LEU 9 HB3 -0.01 0.09 -0.06 -0.04 1.64 1.62 2cybB1 LEU 9 HG 0.00 -0.08 0.02 -0.04 1.64 1.53 2cybB1 LEU 9 HD13 0.01 0.04 -0.08 -0.04 0.93 0.86 2cybB1 LEU 9 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.85 2cybB1 ILE 10 H -0.03 0.57 -0.15 -0.55 8.25 8.09 2cybB1 ILE 10 HA -0.10 0.06 0.32 -0.75 4.18 3.70 2cybB1 ILE 10 HB -0.05 -0.02 0.11 -0.04 1.89 1.89 2cybB1 ILE 10 HG12 -0.23 -0.04 -0.07 -0.04 1.49 1.10 2cybB1 ILE 10 HG13 -0.05 0.18 0.04 -0.04 1.21 1.34 2cybB1 ILE 10 HG23 -0.17 -0.04 -0.21 -0.04 0.93 0.48 2cybB1 ILE 10 HD13 -0.00 -0.03 -0.12 -0.04 0.88 0.69 2cybB1 THR 11 H -0.03 0.62 -0.09 -0.55 8.28 8.23 2cybB1 THR 11 HA -0.04 0.06 0.40 -0.75 4.39 4.05 2cybB1 THR 11 HB -0.02 -0.12 0.04 -0.04 4.32 4.19 2cybB1 THR 11 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.12 2cybB1 ARG 12 H -0.02 0.36 -0.52 -0.55 8.46 7.73 2cybB1 ARG 12 HA -0.01 -0.15 0.40 -0.75 4.34 3.83 2cybB1 ARG 12 HB2 -0.01 0.13 0.14 -0.04 1.90 2.12 2cybB1 ARG 12 HB3 -0.02 0.22 0.10 -0.04 1.80 2.07 2cybB1 ARG 12 HG2 -0.02 0.02 -0.27 -0.04 1.67 1.36 2cybB1 ARG 12 HG3 -0.02 -0.17 0.02 -0.04 1.67 1.46 2cybB1 ARG 12 HD2 -0.01 -0.09 -0.04 -0.04 3.22 3.04 2cybB1 ARG 12 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 2cybB1 ASN 13 H -0.00 0.02 0.19 -0.55 8.53 8.19 2cybB1 ASN 13 HA 0.06 -0.09 0.32 -0.75 4.76 4.30 2cybB1 ASN 13 HB2 0.06 0.32 -0.15 -0.04 2.88 3.07 2cybB1 ASN 13 HB3 0.29 -0.10 0.18 -0.04 2.79 3.12 2cybB1 ASN 13 HD21 -0.13 0.21 0.00 -0.04 7.03 7.07 2cybB1 ASN 13 HD22 0.03 0.08 -0.04 -0.04 7.74 7.78 2cybB1 ALA 14 H 0.00 0.51 -0.31 -0.55 8.40 8.05 2cybB1 ALA 14 HA -0.01 0.07 0.76 -0.75 4.34 4.40 2cybB1 ALA 14 HB3 -0.03 0.03 -0.04 -0.04 1.41 1.34 2cybB1 GLU 15 H 0.01 0.50 0.40 -0.55 8.60 8.96 2cybB1 GLU 15 HA 0.02 0.09 0.62 -0.75 4.29 4.27 2cybB1 GLU 15 HB2 0.01 -0.05 -0.01 -0.04 2.09 1.99 2cybB1 GLU 15 HB3 0.03 0.00 -0.10 -0.04 1.99 1.88 2cybB1 GLU 15 HG2 0.03 -0.00 -0.14 -0.04 2.34 2.19 2cybB1 GLU 15 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 2cybB1 GLU 16 H 0.03 0.43 0.16 -0.55 8.60 8.68 2cybB1 GLU 16 HA 0.02 0.14 0.66 -0.75 4.29 4.36 2cybB1 GLU 16 HB2 0.07 0.10 -0.22 -0.04 2.09 2.00 2cybB1 GLU 16 HB3 0.17 -0.09 -0.06 -0.04 1.99 1.97 2cybB1 GLU 16 HG2 0.04 -0.02 -0.40 -0.04 2.34 1.92 2cybB1 GLU 16 HG3 0.05 0.02 -0.02 -0.04 2.34 2.34 2cybB1 VAL 17 H -0.01 0.23 0.12 -0.55 8.24 8.03 2cybB1 VAL 17 HA -0.10 0.31 0.98 -0.75 4.13 4.56 2cybB1 VAL 17 HB -0.02 -0.12 0.09 -0.04 2.12 2.02 2cybB1 VAL 17 HG13 -0.05 -0.01 -0.31 -0.04 0.97 0.56 2cybB1 VAL 17 HG23 -0.04 0.03 -0.19 -0.04 0.95 0.71 2cybB1 VAL 18 H -0.12 0.94 0.20 -0.55 8.24 8.71 2cybB1 VAL 18 HA -0.02 0.08 1.07 -0.75 4.13 4.51 2cybB1 VAL 18 HB -0.05 0.00 0.24 -0.04 2.12 2.27 2cybB1 VAL 18 HG13 0.02 0.01 -0.02 -0.04 0.97 0.93 2cybB1 VAL 18 HG23 0.02 -0.00 -0.18 -0.04 0.95 0.76 2cybB1 THR 19 H -0.01 0.14 0.18 -0.55 8.28 8.03 2cybB1 THR 19 HA -0.01 0.40 0.35 -0.75 4.39 4.38 2cybB1 THR 19 HB 0.00 -0.02 0.16 -0.04 4.32 4.42 2cybB1 THR 19 HG23 0.00 0.06 0.04 -0.04 1.22 1.29 2cybB1 GLU 20 H -0.00 0.26 0.13 -0.55 8.60 8.44 2cybB1 GLU 20 HA -0.01 0.14 0.39 -0.75 4.29 4.06 2cybB1 GLU 20 HB2 0.00 -0.02 0.12 -0.04 2.09 2.15 2cybB1 GLU 20 HB3 0.00 0.06 0.05 -0.04 1.99 2.06 2cybB1 GLU 20 HG2 -0.01 0.06 0.02 -0.04 2.34 2.37 2cybB1 GLU 20 HG3 -0.01 0.02 0.12 -0.04 2.34 2.43 2cybB1 GLU 21 H 0.00 0.07 -0.14 -0.55 8.60 7.99 2cybB1 GLU 21 HA 0.00 0.10 0.37 -0.75 4.29 4.01 2cybB1 GLU 21 HB2 0.00 -0.01 0.04 -0.04 2.09 2.08 2cybB1 GLU 21 HB3 0.00 0.07 0.03 -0.04 1.99 2.05 2cybB1 GLU 21 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 2cybB1 GLU 21 HG3 0.00 0.02 0.03 -0.04 2.34 2.36 2cybB1 GLU 22 H 0.00 0.02 -0.25 -0.55 8.60 7.83 2cybB1 GLU 22 HA 0.00 0.08 0.41 -0.75 4.29 4.03 2cybB1 GLU 22 HB2 -0.00 -0.05 0.19 -0.04 2.09 2.19 2cybB1 GLU 22 HB3 0.00 0.12 0.04 -0.04 1.99 2.11 2cybB1 GLU 22 HG2 0.00 0.07 0.02 -0.04 2.34 2.39 2cybB1 GLU 22 HG3 0.00 -0.14 0.03 -0.04 2.34 2.19 2cybB1 LEU 23 H 0.01 0.37 -0.23 -0.55 8.37 7.97 2cybB1 LEU 23 HA 0.05 0.07 0.37 -0.75 4.35 4.10 2cybB1 LEU 23 HB2 0.00 -0.00 -0.00 -0.04 1.64 1.60 2cybB1 LEU 23 HB3 0.01 0.06 0.13 -0.04 1.64 1.81 2cybB1 LEU 23 HG 0.06 0.01 -0.27 -0.04 1.64 1.40 2cybB1 LEU 23 HD13 0.09 0.01 -0.07 -0.04 0.93 0.91 2cybB1 LEU 23 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 2cybB1 ARG 24 H 0.02 0.52 -0.09 -0.55 8.46 8.35 2cybB1 ARG 24 HA 0.03 0.05 0.40 -0.75 4.34 4.06 2cybB1 ARG 24 HB2 0.01 -0.01 0.11 -0.04 1.90 1.98 2cybB1 ARG 24 HB3 0.01 0.09 0.16 -0.04 1.80 2.01 2cybB1 ARG 24 HG2 0.01 0.02 -0.21 -0.04 1.67 1.45 2cybB1 ARG 24 HG3 0.01 -0.03 0.01 -0.04 1.67 1.63 2cybB1 ARG 24 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 2cybB1 ARG 24 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 2cybB1 GLN 25 H 0.01 0.42 -0.17 -0.55 8.47 8.18 2cybB1 GLN 25 HA -0.00 0.00 0.37 -0.75 4.36 3.98 2cybB1 GLN 25 HB2 0.00 0.03 0.13 -0.04 2.15 2.27 2cybB1 GLN 25 HB3 0.00 0.11 0.09 -0.04 2.02 2.18 2cybB1 GLN 25 HG2 -0.00 -0.03 -0.02 -0.04 2.40 2.30 2cybB1 GLN 25 HG3 -0.01 0.02 -0.08 -0.04 2.39 2.28 2cybB1 GLN 25 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 2cybB1 GLN 25 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.65 2cybB1 LEU 26 H 0.01 0.50 -0.20 -0.55 8.37 8.14 2cybB1 LEU 26 HA -0.02 -0.01 0.42 -0.75 4.35 3.98 2cybB1 LEU 26 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 2cybB1 LEU 26 HB3 0.05 0.13 0.19 -0.04 1.64 1.97 2cybB1 LEU 26 HG -0.09 0.07 -0.25 -0.04 1.64 1.33 2cybB1 LEU 26 HD13 -0.07 -0.03 0.04 -0.04 0.93 0.83 2cybB1 LEU 26 HD23 0.14 -0.01 -0.11 -0.04 0.89 0.87 2cybB1 ILE 27 H 0.02 0.46 -0.14 -0.55 8.25 8.05 2cybB1 ILE 27 HA -0.09 0.14 0.42 -0.75 4.18 3.90 2cybB1 ILE 27 HB 0.04 0.00 0.14 -0.04 1.89 2.03 2cybB1 ILE 27 HG12 0.21 0.05 -0.02 -0.04 1.49 1.69 2cybB1 ILE 27 HG13 0.15 0.11 0.07 -0.04 1.21 1.50 2cybB1 ILE 27 HG23 0.03 -0.00 -0.06 -0.04 0.93 0.86 2cybB1 ILE 27 HD13 0.14 -0.05 -0.11 -0.04 0.88 0.83 2cybB1 GLU 28 H -0.01 0.46 -0.12 -0.55 8.60 8.39 2cybB1 GLU 28 HA -0.01 0.05 0.48 -0.75 4.29 4.06 2cybB1 GLU 28 HB2 -0.01 0.03 0.11 -0.04 2.09 2.19 2cybB1 GLU 28 HB3 -0.01 -0.08 0.05 -0.04 1.99 1.91 2cybB1 GLU 28 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.28 2cybB1 GLU 28 HG3 0.00 0.10 0.05 -0.04 2.34 2.45 2cybB1 THR 29 H -0.03 0.32 -0.37 -0.55 8.28 7.64 2cybB1 THR 29 HA -0.03 0.18 1.08 -0.75 4.39 4.87 2cybB1 THR 29 HB -0.02 -0.11 0.07 -0.04 4.32 4.21 2cybB1 THR 29 HG23 -0.02 -0.00 -0.07 -0.04 1.22 1.09 2cybB1 LYS 30 H -0.07 0.59 0.07 -0.55 8.42 8.45 2cybB1 LYS 30 HA -0.06 0.08 1.04 -0.75 4.32 4.62 2cybB1 LYS 30 HB2 -0.08 -0.06 -0.01 -0.04 1.87 1.68 2cybB1 LYS 30 HB3 -0.14 0.13 0.09 -0.04 1.79 1.83 2cybB1 LYS 30 HG2 -0.13 -0.07 -0.46 -0.04 1.46 0.76 2cybB1 LYS 30 HG3 -0.08 -0.07 -0.00 -0.04 1.46 1.27 2cybB1 LYS 30 HD2 -0.07 -0.02 -0.03 -0.04 1.69 1.53 2cybB1 LYS 30 HD3 -0.11 -0.06 -0.03 -0.04 1.68 1.44 2cybB1 LYS 30 HE2 -0.10 0.27 -0.15 -0.04 2.99 2.97 2cybB1 LYS 30 HE3 -0.07 -0.05 -0.05 -0.04 2.99 2.78 2cybB1 GLU 31 H -0.06 0.06 0.11 -0.55 8.60 8.17 2cybB1 GLU 31 HA -0.06 0.11 0.42 -0.75 4.29 4.01 2cybB1 GLU 31 HB2 -0.04 -0.02 0.11 -0.04 2.09 2.09 2cybB1 GLU 31 HB3 -0.05 -0.09 0.15 -0.04 1.99 1.96 2cybB1 GLU 31 HG2 -0.03 -0.07 -0.01 -0.04 2.34 2.18 2cybB1 GLU 31 HG3 -0.05 0.07 -0.28 -0.04 2.34 2.04 2cybB1 LYS 32 H -0.10 -0.02 -0.14 -0.55 8.42 7.61 2cybB1 LYS 32 HA -0.14 0.46 0.94 -0.75 4.32 4.83 2cybB1 LYS 32 HB2 -0.06 -0.04 -0.08 -0.04 1.87 1.65 2cybB1 LYS 32 HB3 -0.07 -0.12 0.16 -0.04 1.79 1.73 2cybB1 LYS 32 HG2 -0.06 -0.03 -0.02 -0.04 1.46 1.31 2cybB1 LYS 32 HG3 -0.05 0.24 0.04 -0.04 1.46 1.64 2cybB1 LYS 32 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 2cybB1 LYS 32 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.55 2cybB1 LYS 32 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2cybB1 LYS 32 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.87 2cybB1 PRO 33 HA -0.21 -0.01 0.46 -0.51 4.44 4.16 2cybB1 PRO 33 HB2 -0.92 -0.04 -0.10 -0.04 2.28 1.18 2cybB1 PRO 33 HB3 -0.41 0.03 -0.02 -0.04 2.02 1.58 2cybB1 PRO 33 HG2 -1.80 -0.02 -0.10 -0.04 2.03 0.07 2cybB1 PRO 33 HG3 -0.90 0.06 -0.09 -0.04 2.03 1.05 2cybB1 PRO 33 HD2 -0.33 0.35 -0.05 -0.04 3.68 3.61 2cybB1 PRO 33 HD3 -0.29 0.35 -0.31 -0.04 3.65 3.36 2cybB1 ARG 34 H -0.06 0.07 0.26 -0.55 8.46 8.18 2cybB1 ARG 34 HA 0.07 0.32 1.08 -0.75 4.34 5.05 2cybB1 ARG 34 HB2 -0.04 0.06 0.02 -0.04 1.90 1.91 2cybB1 ARG 34 HB3 -0.03 0.01 0.24 -0.04 1.80 1.98 2cybB1 ARG 34 HG2 -0.00 -0.11 -0.29 -0.04 1.67 1.23 2cybB1 ARG 34 HG3 0.00 0.03 -0.07 -0.04 1.67 1.58 2cybB1 ARG 34 HD2 -0.07 0.20 -0.26 -0.04 3.22 3.05 2cybB1 ARG 34 HD3 -0.07 -0.05 -0.14 -0.04 3.22 2.93 2cybB1 ALA 35 H 0.16 0.77 0.40 -0.55 8.40 9.18 2cybB1 ALA 35 HA 0.13 0.24 1.04 -0.75 4.34 4.99 2cybB1 ALA 35 HB3 0.02 -0.00 0.01 -0.04 1.41 1.39 2cybB1 TYR 36 H 0.18 0.42 0.41 -0.55 8.29 8.75 2cybB1 TYR 36 HA -0.09 0.25 0.78 -0.75 4.56 4.75 2cybB1 TYR 36 HB2 -0.08 0.03 0.09 -0.04 3.06 3.07 2cybB1 TYR 36 HB3 -0.05 0.02 -0.26 -0.04 2.98 2.65 2cybB1 TYR 36 HD2 -0.06 0.01 -0.12 -0.04 7.15 6.95 2cybB1 TYR 36 HE2 -0.04 -0.06 -0.13 -0.04 6.85 6.58 2cybB1 VAL 37 H -0.23 0.52 0.38 -0.55 8.24 8.37 2cybB1 VAL 37 HA -0.70 0.30 0.80 -0.75 4.13 3.77 2cybB1 VAL 37 HB -0.39 -0.03 0.06 -0.04 2.12 1.71 2cybB1 VAL 37 HG13 -0.82 0.01 -0.03 -0.04 0.97 0.10 2cybB1 VAL 37 HG23 -0.22 0.03 -0.13 -0.04 0.95 0.59 2cybB1 GLY 38 H -0.64 0.23 0.22 -0.55 8.43 7.70 2cybB1 GLY 38 HA2 -0.15 0.22 1.07 -0.51 4.01 4.64 2cybB1 GLY 38 HA3 -0.21 -0.03 0.33 -0.51 4.01 3.59 2cybB1 TYR 39 H 0.10 0.60 0.33 -0.55 8.29 8.77 2cybB1 TYR 39 HA 0.05 0.17 0.89 -0.75 4.56 4.93 2cybB1 TYR 39 HB2 0.18 -0.04 0.01 -0.04 3.06 3.17 2cybB1 TYR 39 HB3 0.23 0.06 -0.09 -0.04 2.98 3.14 2cybB1 TYR 39 HD2 0.05 0.00 -0.09 -0.04 7.15 7.07 2cybB1 TYR 39 HE2 -0.21 0.01 -0.06 -0.04 6.85 6.55 2cybB1 GLU 40 H 0.19 0.19 0.08 -0.55 8.60 8.51 2cybB1 GLU 40 HA 0.16 0.10 0.57 -0.75 4.29 4.36 2cybB1 GLU 40 HB2 0.16 0.01 0.07 -0.04 2.09 2.29 2cybB1 GLU 40 HB3 0.15 0.06 -0.01 -0.04 1.99 2.15 2cybB1 GLU 40 HG2 0.24 -0.08 -0.16 -0.04 2.34 2.29 2cybB1 GLU 40 HG3 0.20 -0.03 -0.04 -0.04 2.34 2.43 2cybB1 PRO 41 HA 0.11 0.03 0.29 -0.51 4.44 4.36 2cybB1 PRO 41 HB2 0.09 -0.00 -0.00 -0.04 2.28 2.33 2cybB1 PRO 41 HB3 0.09 0.04 -0.25 -0.04 2.02 1.85 2cybB1 PRO 41 HG2 0.12 -0.04 -0.06 -0.04 2.03 2.00 2cybB1 PRO 41 HG3 0.14 0.05 -0.05 -0.04 2.03 2.12 2cybB1 PRO 41 HD2 0.13 0.05 0.04 -0.04 3.68 3.87 2cybB1 PRO 41 HD3 0.15 0.11 -0.05 -0.04 3.65 3.82 2cybB1 SER 42 H 0.01 0.19 0.11 -0.55 8.46 8.22 2cybB1 SER 42 HA 0.06 0.18 0.89 -0.75 4.49 4.87 2cybB1 SER 42 HB2 0.07 -0.09 0.05 -0.04 3.95 3.94 2cybB1 SER 42 HB3 0.12 0.13 -0.11 -0.04 3.93 4.03 2cybB1 GLY 43 H 0.04 0.18 0.11 -0.55 8.43 8.22 2cybB1 GLY 43 HA2 0.04 0.08 0.35 -0.51 4.01 3.97 2cybB1 GLY 43 HA3 0.02 0.03 0.31 -0.51 4.01 3.86 2cybB1 GLU 44 H 0.05 0.07 -0.28 -0.55 8.60 7.90 2cybB1 GLU 44 HA 0.09 0.23 1.02 -0.75 4.29 4.87 2cybB1 GLU 44 HB2 0.13 -0.04 0.02 -0.04 2.09 2.16 2cybB1 GLU 44 HB3 0.21 -0.02 -0.16 -0.04 1.99 1.97 2cybB1 GLU 44 HG2 0.12 0.04 -0.03 -0.04 2.34 2.43 2cybB1 GLU 44 HG3 0.09 -0.00 -0.26 -0.04 2.34 2.13 2cybB1 ILE 45 H -0.05 0.22 0.12 -0.55 8.25 7.99 2cybB1 ILE 45 HA -0.72 0.11 0.77 -0.75 4.18 3.59 2cybB1 ILE 45 HB -0.29 -0.01 0.12 -0.04 1.89 1.67 2cybB1 ILE 45 HG12 -0.41 0.04 -0.12 -0.04 1.49 0.97 2cybB1 ILE 45 HG13 -0.80 0.06 -0.02 -0.04 1.21 0.41 2cybB1 ILE 45 HG23 -0.41 0.01 -0.11 -0.04 0.93 0.38 2cybB1 ILE 45 HD13 -0.90 0.01 -0.08 -0.04 0.88 -0.13 2cybB1 HIS 46 H 0.08 0.11 0.19 -0.55 8.41 8.24 2cybB1 HIS 46 HA 0.11 0.24 0.99 -0.75 4.63 5.23 2cybB1 HIS 46 HB2 0.18 0.05 0.13 -0.04 3.26 3.59 2cybB1 HIS 46 HB3 0.19 0.03 -0.25 -0.04 3.20 3.12 2cybB1 HIS 46 HD2 -0.14 0.07 -0.16 -0.04 6.97 6.70 2cybB1 HIS 46 HE1 -0.21 0.06 0.01 -0.04 7.75 7.57 2cybB1 LEU 47 H 0.24 0.46 0.24 -0.55 8.37 8.77 2cybB1 LEU 47 HA 0.07 0.11 0.36 -0.75 4.35 4.14 2cybB1 LEU 47 HB2 0.10 -0.05 0.11 -0.04 1.64 1.75 2cybB1 LEU 47 HB3 -0.04 0.08 0.02 -0.04 1.64 1.66 2cybB1 LEU 47 HG 0.03 0.06 0.13 -0.04 1.64 1.82 2cybB1 LEU 47 HD13 -0.05 0.01 0.01 -0.04 0.93 0.86 2cybB1 LEU 47 HD23 -0.34 0.02 -0.02 -0.04 0.89 0.50 2cybB1 GLY 48 H 0.76 0.03 -0.37 -0.55 8.43 8.30 2cybB1 GLY 48 HA2 0.12 0.12 0.48 -0.51 4.01 4.22 2cybB1 GLY 48 HA3 0.22 0.04 0.29 -0.51 4.01 4.05 2cybB1 HIS 49 H -0.01 0.17 -0.07 -0.55 8.41 7.96 2cybB1 HIS 49 HA 0.16 0.08 0.47 -0.75 4.63 4.58 2cybB1 HIS 49 HB2 -0.06 0.11 0.13 -0.04 3.26 3.40 2cybB1 HIS 49 HB3 0.09 0.06 0.01 -0.04 3.20 3.31 2cybB1 HIS 49 HD2 0.12 0.04 0.01 -0.04 6.97 7.10 2cybB1 HIS 49 HE1 -0.48 0.16 0.13 -0.04 7.75 7.52 2cybB1 MET 50 H 0.21 0.31 -0.20 -0.55 8.47 8.25 2cybB1 MET 50 HA 0.19 0.06 0.34 -0.75 4.52 4.36 2cybB1 MET 50 HB2 0.23 0.03 0.06 -0.04 2.15 2.44 2cybB1 MET 50 HB3 0.29 0.08 0.03 -0.04 2.03 2.39 2cybB1 MET 50 HG2 0.12 0.07 -0.07 -0.04 2.63 2.70 2cybB1 MET 50 HG3 0.12 -0.02 -0.14 -0.04 2.56 2.48 2cybB1 MET 50 HE3 0.09 0.03 -0.05 -0.04 2.10 2.13 2cybB1 MET 51 H 0.18 0.23 -0.63 -0.55 8.47 7.71 2cybB1 MET 51 HA -0.10 0.13 0.41 -0.75 4.52 4.20 2cybB1 MET 51 HB2 -0.01 -0.01 0.15 -0.04 2.15 2.23 2cybB1 MET 51 HB3 -0.01 0.14 0.19 -0.04 2.03 2.31 2cybB1 MET 51 HG2 -0.18 -0.01 -0.01 -0.04 2.63 2.38 2cybB1 MET 51 HG3 -0.17 0.02 -0.14 -0.04 2.56 2.23 2cybB1 MET 51 HE3 -0.51 -0.02 -0.05 -0.04 2.10 1.48 2cybB1 THR 52 H 0.08 0.27 -0.05 -0.55 8.28 8.03 2cybB1 THR 52 HA -0.03 0.12 0.54 -0.75 4.39 4.28 2cybB1 THR 52 HB -0.05 0.02 0.00 -0.04 4.32 4.25 2cybB1 THR 52 HG23 -0.06 -0.01 -0.03 -0.04 1.22 1.07 2cybB1 VAL 53 H 0.13 0.35 -0.27 -0.55 8.24 7.90 2cybB1 VAL 53 HA 0.03 0.03 0.40 -0.75 4.13 3.83 2cybB1 VAL 53 HB 0.14 0.02 0.11 -0.04 2.12 2.34 2cybB1 VAL 53 HG13 0.09 0.02 -0.21 -0.04 0.97 0.82 2cybB1 VAL 53 HG23 0.14 0.01 -0.08 -0.04 0.95 0.98 2cybB1 GLN 54 H 0.05 0.54 -0.17 -0.55 8.47 8.35 2cybB1 GLN 54 HA 0.02 0.04 0.36 -0.75 4.36 4.02 2cybB1 GLN 54 HB2 0.04 0.01 0.17 -0.04 2.15 2.34 2cybB1 GLN 54 HB3 -0.02 0.12 0.16 -0.04 2.02 2.25 2cybB1 GLN 54 HG2 -0.00 0.20 0.07 -0.04 2.40 2.62 2cybB1 GLN 54 HG3 -0.01 -0.02 -0.18 -0.04 2.39 2.14 2cybB1 GLN 54 HE21 0.00 0.07 -0.14 -0.04 6.97 6.85 2cybB1 GLN 54 HE22 -0.00 -0.02 -0.06 -0.04 7.69 7.57 2cybB1 LYS 55 H -0.02 0.24 -0.37 -0.55 8.42 7.71 2cybB1 LYS 55 HA -0.05 0.13 0.42 -0.75 4.32 4.07 2cybB1 LYS 55 HB2 -0.06 0.06 0.08 -0.04 1.87 1.91 2cybB1 LYS 55 HB3 -0.06 0.00 0.07 -0.04 1.79 1.76 2cybB1 LYS 55 HG2 -0.08 -0.08 -0.08 -0.04 1.46 1.18 2cybB1 LYS 55 HG3 -0.11 -0.06 -0.18 -0.04 1.46 1.07 2cybB1 LYS 55 HD2 -0.11 0.08 0.03 -0.04 1.69 1.66 2cybB1 LYS 55 HD3 -0.09 -0.11 0.15 -0.04 1.68 1.58 2cybB1 LYS 55 HE2 -0.05 -0.10 -0.01 -0.04 2.99 2.79 2cybB1 LYS 55 HE3 -0.05 -0.08 -0.09 -0.04 2.99 2.73 2cybB1 LEU 56 H -0.04 0.46 -0.26 -0.55 8.37 7.98 2cybB1 LEU 56 HA -0.09 -0.00 0.38 -0.75 4.35 3.89 2cybB1 LEU 56 HB2 -0.05 0.14 0.10 -0.04 1.64 1.80 2cybB1 LEU 56 HB3 -0.07 -0.03 -0.08 -0.04 1.64 1.42 2cybB1 LEU 56 HG -0.08 0.17 -0.00 -0.04 1.64 1.69 2cybB1 LEU 56 HD13 -0.10 -0.04 -0.11 -0.04 0.93 0.64 2cybB1 LEU 56 HD23 -0.10 -0.02 -0.18 -0.04 0.89 0.55 2cybB1 MET 57 H -0.02 0.47 -0.26 -0.55 8.47 8.12 2cybB1 MET 57 HA -0.01 0.02 0.40 -0.75 4.52 4.18 2cybB1 MET 57 HB2 -0.00 0.17 0.12 -0.04 2.15 2.40 2cybB1 MET 57 HB3 -0.00 -0.02 -0.00 -0.04 2.03 1.96 2cybB1 MET 57 HG2 0.01 -0.03 -0.08 -0.04 2.63 2.48 2cybB1 MET 57 HG3 0.01 0.20 -0.05 -0.04 2.56 2.68 2cybB1 MET 57 HE3 0.03 0.05 -0.11 -0.04 2.10 2.03 2cybB1 ASP 58 H -0.03 0.50 -0.21 -0.55 8.40 8.10 2cybB1 ASP 58 HA -0.02 0.01 0.36 -0.75 4.63 4.23 2cybB1 ASP 58 HB2 -0.07 0.14 0.14 -0.04 2.71 2.88 2cybB1 ASP 58 HB3 -0.05 0.01 -0.14 -0.04 2.70 2.48 2cybB1 LEU 59 H -0.10 0.54 -0.19 -0.55 8.37 8.07 2cybB1 LEU 59 HA -0.20 0.00 0.35 -0.75 4.35 3.74 2cybB1 LEU 59 HB2 -0.16 0.09 0.10 -0.04 1.64 1.64 2cybB1 LEU 59 HB3 -0.32 -0.05 -0.11 -0.04 1.64 1.11 2cybB1 LEU 59 HG -0.27 0.08 -0.02 -0.04 1.64 1.40 2cybB1 LEU 59 HD13 -0.23 -0.03 -0.15 -0.04 0.93 0.48 2cybB1 LEU 59 HD23 -1.03 -0.02 -0.09 -0.04 0.89 -0.30 2cybB1 GLN 60 H -0.02 0.53 -0.25 -0.55 8.47 8.19 2cybB1 GLN 60 HA 0.07 0.30 0.44 -0.75 4.36 4.42 2cybB1 GLN 60 HB2 0.00 0.04 0.11 -0.04 2.15 2.26 2cybB1 GLN 60 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 2cybB1 GLN 60 HG2 0.03 0.09 0.15 -0.04 2.40 2.62 2cybB1 GLN 60 HG3 0.01 0.06 0.09 -0.04 2.39 2.51 2cybB1 GLN 60 HE21 0.02 -0.08 -0.01 -0.04 6.97 6.86 2cybB1 GLN 60 HE22 0.02 0.04 0.05 -0.04 7.69 7.76 2cybB1 GLU 61 H 0.01 0.54 -0.18 -0.55 8.60 8.42 2cybB1 GLU 61 HA 0.02 -0.01 0.44 -0.75 4.29 3.99 2cybB1 GLU 61 HB2 0.01 0.01 0.13 -0.04 2.09 2.19 2cybB1 GLU 61 HB3 0.00 0.15 0.15 -0.04 1.99 2.25 2cybB1 GLU 61 HG2 0.01 -0.02 -0.11 -0.04 2.34 2.18 2cybB1 GLU 61 HG3 0.01 -0.05 0.09 -0.04 2.34 2.34 2cybB1 ALA 62 H 0.04 0.32 -0.52 -0.55 8.40 7.69 2cybB1 ALA 62 HA 0.06 0.04 0.56 -0.75 4.34 4.25 2cybB1 ALA 62 HB3 0.08 -0.03 0.10 -0.04 1.41 1.53 2cybB1 GLY 63 H 0.09 0.49 -0.50 -0.55 8.43 7.96 2cybB1 GLY 63 HA2 0.04 -0.02 0.30 -0.51 4.01 3.82 2cybB1 GLY 63 HA3 0.04 0.11 0.73 -0.51 4.01 4.38 2cybB1 PHE 64 H 0.35 0.46 -0.03 -0.55 8.34 8.57 2cybB1 PHE 64 HA -0.02 0.20 0.60 -0.75 4.62 4.64 2cybB1 PHE 64 HB2 -0.02 0.01 -0.29 -0.04 3.15 2.81 2cybB1 PHE 64 HB3 -0.02 0.02 -0.23 -0.04 3.06 2.78 2cybB1 PHE 64 HD2 -0.02 0.02 -0.35 -0.04 7.28 6.89 2cybB1 PHE 64 HE2 -0.02 -0.04 -0.17 -0.04 7.38 7.10 2cybB1 PHE 64 HZ -0.02 -0.07 -0.13 -0.04 7.32 7.06 2cybB1 GLU 65 H 0.03 0.63 0.29 -0.55 8.60 9.00 2cybB1 GLU 65 HA 0.03 0.12 0.66 -0.75 4.29 4.35 2cybB1 GLU 65 HB2 -0.01 0.02 0.06 -0.04 2.09 2.12 2cybB1 GLU 65 HB3 -0.00 0.00 0.11 -0.04 1.99 2.06 2cybB1 GLU 65 HG2 -0.01 -0.07 -0.29 -0.04 2.34 1.93 2cybB1 GLU 65 HG3 -0.01 0.01 -0.02 -0.04 2.34 2.29 2cybB1 ILE 66 H 0.00 0.25 0.17 -0.55 8.25 8.13 2cybB1 ILE 66 HA 0.03 0.30 1.14 -0.75 4.18 4.89 2cybB1 ILE 66 HB -0.05 -0.07 -0.06 -0.04 1.89 1.66 2cybB1 ILE 66 HG12 -0.01 0.15 0.16 -0.04 1.49 1.75 2cybB1 ILE 66 HG13 -0.06 -0.18 0.17 -0.04 1.21 1.09 2cybB1 ILE 66 HG23 0.01 0.08 -0.28 -0.04 0.93 0.70 2cybB1 ILE 66 HD13 -0.04 0.03 -0.15 -0.04 0.88 0.67 2cybB1 ILE 67 H 0.01 0.59 0.41 -0.55 8.25 8.70 2cybB1 ILE 67 HA -0.10 0.25 1.10 -0.75 4.18 4.68 2cybB1 ILE 67 HB 0.06 0.00 0.10 -0.04 1.89 2.01 2cybB1 ILE 67 HG12 -0.04 -0.00 -0.13 -0.04 1.49 1.28 2cybB1 ILE 67 HG13 -0.02 0.03 -0.32 -0.04 1.21 0.86 2cybB1 ILE 67 HG23 0.01 -0.04 -0.28 -0.04 0.93 0.58 2cybB1 ILE 67 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.65 2cybB1 VAL 68 H -0.28 0.76 0.34 -0.55 8.24 8.51 2cybB1 VAL 68 HA -0.11 0.20 1.03 -0.75 4.13 4.49 2cybB1 VAL 68 HB -0.91 -0.02 0.14 -0.04 2.12 1.29 2cybB1 VAL 68 HG13 -0.03 -0.03 -0.21 -0.04 0.97 0.66 2cybB1 VAL 68 HG23 -0.42 0.02 -0.14 -0.04 0.95 0.37 2cybB1 LEU 69 H 0.05 0.65 0.28 -0.55 8.37 8.80 2cybB1 LEU 69 HA 0.15 0.22 0.94 -0.75 4.35 4.91 2cybB1 LEU 69 HB2 0.26 0.09 -0.05 -0.04 1.64 1.89 2cybB1 LEU 69 HB3 0.20 -0.01 0.16 -0.04 1.64 1.94 2cybB1 LEU 69 HG 0.12 -0.16 -0.48 -0.04 1.64 1.08 2cybB1 LEU 69 HD13 0.20 0.04 -0.19 -0.04 0.93 0.93 2cybB1 LEU 69 HD23 0.18 -0.00 -0.11 -0.04 0.89 0.92 2cybB1 LEU 70 H 0.18 0.84 0.38 -0.55 8.37 9.23 2cybB1 LEU 70 HA 0.23 0.18 0.69 -0.75 4.35 4.71 2cybB1 LEU 70 HB2 0.16 -0.11 0.32 -0.04 1.64 1.98 2cybB1 LEU 70 HB3 0.16 -0.04 0.12 -0.04 1.64 1.84 2cybB1 LEU 70 HG 0.34 0.10 -0.05 -0.04 1.64 1.99 2cybB1 LEU 70 HD13 0.15 0.01 -0.05 -0.04 0.93 1.00 2cybB1 LEU 70 HD23 0.34 0.02 -0.10 -0.04 0.89 1.11 2cybB1 ALA 71 H 0.15 0.79 0.18 -0.55 8.40 8.98 2cybB1 ALA 71 HA 0.11 -0.03 0.53 -0.75 4.34 4.19 2cybB1 ALA 71 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 2cybB1 ASP 72 H 0.10 0.32 0.21 -0.55 8.40 8.48 2cybB1 ASP 72 HA 0.13 0.17 0.41 -0.75 4.63 4.58 2cybB1 ASP 72 HB2 0.13 0.05 -0.03 -0.04 2.71 2.83 2cybB1 ASP 72 HB3 0.10 0.11 0.05 -0.04 2.70 2.92 2cybB1 ILE 73 H 0.07 0.04 -0.05 -0.55 8.25 7.77 2cybB1 ILE 73 HA 0.20 0.12 0.39 -0.75 4.18 4.13 2cybB1 ILE 73 HB -0.05 -0.01 -0.02 -0.04 1.89 1.78 2cybB1 ILE 73 HG12 -0.03 -0.20 -0.03 -0.04 1.49 1.19 2cybB1 ILE 73 HG13 -0.09 0.11 -0.12 -0.04 1.21 1.06 2cybB1 ILE 73 HG23 0.02 0.04 -0.13 -0.04 0.93 0.83 2cybB1 ILE 73 HD13 0.10 0.03 -0.06 -0.04 0.88 0.91 2cybB1 HIS 74 H 0.17 0.03 -0.35 -0.55 8.41 7.71 2cybB1 HIS 74 HA -0.04 0.07 0.31 -0.75 4.63 4.22 2cybB1 HIS 74 HB2 -0.06 0.07 0.04 -0.04 3.26 3.27 2cybB1 HIS 74 HB3 -0.19 0.07 -0.10 -0.04 3.20 2.93 2cybB1 HIS 74 HD2 -2.20 0.02 -0.07 -0.04 6.97 4.67 2cybB1 HIS 74 HE1 -0.03 0.07 -0.27 -0.04 7.75 7.48 2cybB1 ALA 75 H 0.18 0.40 -0.21 -0.55 8.40 8.23 2cybB1 ALA 75 HA 0.17 0.09 0.36 -0.75 4.34 4.20 2cybB1 ALA 75 HB3 0.12 0.03 0.08 -0.04 1.41 1.60 2cybB1 TYR 76 H 0.17 0.39 -0.28 -0.55 8.29 8.01 2cybB1 TYR 76 HA -0.15 0.04 0.37 -0.75 4.56 4.07 2cybB1 TYR 76 HB2 -0.39 -0.03 0.05 -0.04 3.06 2.65 2cybB1 TYR 76 HB3 -0.13 0.13 0.18 -0.04 2.98 3.12 2cybB1 TYR 76 HD2 -0.41 0.07 -0.10 -0.04 7.15 6.67 2cybB1 TYR 76 HE2 -0.18 -0.05 0.01 -0.04 6.85 6.59 2cybB1 LEU 77 H 0.13 0.55 -0.10 -0.55 8.37 8.40 2cybB1 LEU 77 HA -0.05 -0.02 0.41 -0.75 4.35 3.93 2cybB1 LEU 77 HB2 0.20 0.10 0.06 -0.04 1.64 1.95 2cybB1 LEU 77 HB3 0.12 0.04 -0.03 -0.04 1.64 1.73 2cybB1 LEU 77 HG 0.12 0.18 0.02 -0.04 1.64 1.91 2cybB1 LEU 77 HD13 -0.09 -0.01 -0.10 -0.04 0.93 0.68 2cybB1 LEU 77 HD23 0.13 -0.02 0.01 -0.04 0.89 0.97 2cybB1 ASN 78 H 0.11 0.43 -0.46 -0.55 8.53 8.06 2cybB1 ASN 78 HA -0.04 0.06 0.76 -0.75 4.76 4.78 2cybB1 ASN 78 HB2 0.19 0.03 0.03 -0.04 2.88 3.09 2cybB1 ASN 78 HB3 0.10 0.01 0.10 -0.04 2.79 2.95 2cybB1 ASN 78 HD21 -0.14 0.39 0.03 -0.04 7.03 7.27 2cybB1 ASN 78 HD22 -0.01 -0.06 -0.02 -0.04 7.74 7.62 2cybB1 GLU 79 H -0.15 0.29 -0.64 -0.55 8.60 7.55 2cybB1 GLU 79 HA -0.21 0.04 0.34 -0.75 4.29 3.71 2cybB1 GLU 79 HB2 -0.07 0.12 0.02 -0.04 2.09 2.12 2cybB1 GLU 79 HB3 -0.09 -0.04 0.16 -0.04 1.99 1.97 2cybB1 GLU 79 HG2 -0.13 0.02 0.01 -0.04 2.34 2.19 2cybB1 GLU 79 HG3 -0.09 -0.05 -0.27 -0.04 2.34 1.89 2cybB1 LYS 80 H -0.06 0.57 -0.03 -0.55 8.42 8.35 2cybB1 LYS 80 HA -0.01 0.18 0.70 -0.75 4.32 4.43 2cybB1 LYS 80 HB2 0.03 -0.08 -0.10 -0.04 1.87 1.68 2cybB1 LYS 80 HB3 0.03 -0.04 0.11 -0.04 1.79 1.85 2cybB1 LYS 80 HG2 0.05 0.12 -0.07 -0.04 1.46 1.51 2cybB1 LYS 80 HG3 0.07 -0.05 -0.01 -0.04 1.46 1.43 2cybB1 LYS 80 HD2 0.03 -0.08 0.02 -0.04 1.69 1.62 2cybB1 LYS 80 HD3 0.01 0.12 -0.17 -0.04 1.68 1.59 2cybB1 LYS 80 HE2 0.06 -0.07 -0.02 -0.04 2.99 2.92 2cybB1 LYS 80 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.93 2cybB1 GLY 81 H -0.10 0.12 -0.27 -0.55 8.43 7.63 2cybB1 GLY 81 HA2 -0.03 0.03 0.21 -0.51 4.01 3.71 2cybB1 GLY 81 HA3 -0.00 0.19 0.90 -0.51 4.01 4.58 2cybB1 THR 82 H 0.02 0.10 0.14 -0.55 8.28 8.00 2cybB1 THR 82 HA 0.08 0.20 0.54 -0.75 4.39 4.46 2cybB1 THR 82 HB 0.09 0.00 0.18 -0.04 4.32 4.55 2cybB1 THR 82 HG23 0.04 0.05 0.07 -0.04 1.22 1.34 2cybB1 PHE 83 H 0.11 0.21 0.17 -0.55 8.34 8.28 2cybB1 PHE 83 HA 0.04 0.12 0.39 -0.75 4.62 4.41 2cybB1 PHE 83 HB2 -0.06 -0.01 0.13 -0.04 3.15 3.18 2cybB1 PHE 83 HB3 -0.06 0.04 -0.01 -0.04 3.06 2.99 2cybB1 PHE 83 HD2 -0.17 -0.03 0.03 -0.04 7.28 7.07 2cybB1 PHE 83 HE2 -0.45 -0.01 -0.01 -0.04 7.38 6.87 2cybB1 PHE 83 HZ -0.74 0.04 -0.01 -0.04 7.32 6.56 2cybB1 GLU 84 H 0.15 0.07 -0.15 -0.55 8.60 8.13 2cybB1 GLU 84 HA 0.08 0.12 0.38 -0.75 4.29 4.11 2cybB1 GLU 84 HB2 0.06 0.05 0.08 -0.04 2.09 2.24 2cybB1 GLU 84 HB3 0.06 -0.07 0.07 -0.04 1.99 2.01 2cybB1 GLU 84 HG2 0.03 0.02 -0.30 -0.04 2.34 2.05 2cybB1 GLU 84 HG3 0.03 0.04 -0.01 -0.04 2.34 2.36 2cybB1 GLU 85 H 0.06 0.03 -0.25 -0.55 8.60 7.89 2cybB1 GLU 85 HA 0.03 0.10 0.40 -0.75 4.29 4.07 2cybB1 GLU 85 HB2 0.03 0.07 0.07 -0.04 2.09 2.22 2cybB1 GLU 85 HB3 0.02 0.08 0.03 -0.04 1.99 2.09 2cybB1 GLU 85 HG2 0.02 0.08 0.03 -0.04 2.34 2.42 2cybB1 GLU 85 HG3 0.03 -0.15 0.08 -0.04 2.34 2.27 2cybB1 ILE 86 H 0.07 0.50 -0.24 -0.55 8.25 8.02 2cybB1 ILE 86 HA 0.06 0.07 0.32 -0.75 4.18 3.88 2cybB1 ILE 86 HB 0.10 0.05 0.04 -0.04 1.89 2.03 2cybB1 ILE 86 HG12 0.06 0.05 -0.20 -0.04 1.49 1.35 2cybB1 ILE 86 HG13 0.04 0.01 -0.27 -0.04 1.21 0.96 2cybB1 ILE 86 HG23 0.11 0.02 -0.08 -0.04 0.93 0.93 2cybB1 ILE 86 HD13 0.05 -0.02 -0.36 -0.04 0.88 0.50 2cybB1 ALA 87 H 0.09 0.54 -0.27 -0.55 8.40 8.21 2cybB1 ALA 87 HA 0.07 -0.04 0.39 -0.75 4.34 4.01 2cybB1 ALA 87 HB3 0.06 0.05 0.09 -0.04 1.41 1.56 2cybB1 GLU 88 H 0.05 0.39 -0.22 -0.55 8.60 8.27 2cybB1 GLU 88 HA 0.03 0.05 0.43 -0.75 4.29 4.05 2cybB1 GLU 88 HB2 0.02 0.10 0.18 -0.04 2.09 2.35 2cybB1 GLU 88 HB3 0.01 0.03 -0.01 -0.04 1.99 1.97 2cybB1 GLU 88 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 2cybB1 GLU 88 HG3 0.00 -0.00 0.02 -0.04 2.34 2.31 2cybB1 VAL 89 H 0.05 0.45 -0.16 -0.55 8.24 8.03 2cybB1 VAL 89 HA 0.09 0.06 0.38 -0.75 4.13 3.91 2cybB1 VAL 89 HB 0.07 0.08 -0.01 -0.04 2.12 2.21 2cybB1 VAL 89 HG13 0.08 -0.01 -0.49 -0.04 0.97 0.50 2cybB1 VAL 89 HG23 0.03 0.07 -0.06 -0.04 0.95 0.95 2cybB1 ALA 90 H 0.07 0.63 -0.20 -0.55 8.40 8.35 2cybB1 ALA 90 HA 0.08 -0.04 0.38 -0.75 4.34 4.00 2cybB1 ALA 90 HB3 0.08 0.02 0.10 -0.04 1.41 1.57 2cybB1 ASP 91 H 0.05 0.50 -0.15 -0.55 8.40 8.25 2cybB1 ASP 91 HA -0.00 -0.00 0.43 -0.75 4.63 4.30 2cybB1 ASP 91 HB2 0.04 0.15 0.18 -0.04 2.71 3.04 2cybB1 ASP 91 HB3 0.02 -0.00 0.02 -0.04 2.70 2.70 2cybB1 TYR 92 H 0.13 0.46 -0.19 -0.55 8.29 8.15 2cybB1 TYR 92 HA -0.07 0.05 0.44 -0.75 4.56 4.22 2cybB1 TYR 92 HB2 -0.05 0.00 0.11 -0.04 3.06 3.09 2cybB1 TYR 92 HB3 -0.06 0.08 0.19 -0.04 2.98 3.15 2cybB1 TYR 92 HD2 -0.08 0.03 -0.01 -0.04 7.15 7.05 2cybB1 TYR 92 HE2 -0.08 0.07 -0.02 -0.04 6.85 6.77 2cybB1 ASN 93 H -0.02 0.73 -0.03 -0.55 8.53 8.66 2cybB1 ASN 93 HA -0.61 -0.01 0.39 -0.75 4.76 3.77 2cybB1 ASN 93 HB2 -0.01 0.09 0.15 -0.04 2.88 3.07 2cybB1 ASN 93 HB3 -0.12 -0.05 -0.05 -0.04 2.79 2.52 2cybB1 ASN 93 HD21 -0.05 0.70 0.08 -0.04 7.03 7.72 2cybB1 ASN 93 HD22 -0.25 -0.10 -0.06 -0.04 7.74 7.29 2cybB1 LYS 94 H -0.08 0.57 -0.23 -0.55 8.42 8.13 2cybB1 LYS 94 HA -0.05 -0.01 0.41 -0.75 4.32 3.91 2cybB1 LYS 94 HB2 -0.10 -0.04 0.10 -0.04 1.87 1.79 2cybB1 LYS 94 HB3 -0.15 0.17 0.17 -0.04 1.79 1.94 2cybB1 LYS 94 HG2 -0.43 0.03 -0.20 -0.04 1.46 0.82 2cybB1 LYS 94 HG3 -1.19 -0.03 0.01 -0.04 1.46 0.22 2cybB1 LYS 94 HD2 -0.16 -0.07 -0.03 -0.04 1.69 1.39 2cybB1 LYS 94 HD3 -0.15 0.00 -0.01 -0.04 1.68 1.48 2cybB1 LYS 94 HE2 -0.26 0.02 -0.02 -0.04 2.99 2.69 2cybB1 LYS 94 HE3 -0.55 0.00 -0.01 -0.04 2.99 2.39 2cybB1 LYS 95 H -0.18 0.47 -0.12 -0.55 8.42 8.03 2cybB1 LYS 95 HA -0.15 0.01 0.40 -0.75 4.32 3.82 2cybB1 LYS 95 HB2 -0.15 0.11 0.18 -0.04 1.87 1.97 2cybB1 LYS 95 HB3 -0.09 0.04 0.07 -0.04 1.79 1.77 2cybB1 LYS 95 HG2 -0.08 -0.04 0.06 -0.04 1.46 1.36 2cybB1 LYS 95 HG3 -0.08 0.13 0.13 -0.04 1.46 1.59 2cybB1 LYS 95 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 2cybB1 LYS 95 HD3 -0.01 0.08 0.04 -0.04 1.68 1.75 2cybB1 LYS 95 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2cybB1 LYS 95 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.87 2cybB1 VAL 96 H -0.44 0.46 -0.19 -0.55 8.24 7.51 2cybB1 VAL 96 HA -0.25 0.07 0.42 -0.75 4.13 3.63 2cybB1 VAL 96 HB -0.74 0.05 0.14 -0.04 2.12 1.52 2cybB1 VAL 96 HG13 -0.38 -0.03 -0.15 -0.04 0.97 0.37 2cybB1 VAL 96 HG23 -0.85 0.05 -0.01 -0.04 0.95 0.10 2cybB1 PHE 97 H -0.27 0.67 -0.04 -0.55 8.34 8.15 2cybB1 PHE 97 HA -0.05 -0.03 0.35 -0.75 4.62 4.15 2cybB1 PHE 97 HB2 0.15 0.12 0.11 -0.04 3.15 3.49 2cybB1 PHE 97 HB3 0.22 0.00 -0.06 -0.04 3.06 3.18 2cybB1 PHE 97 HD2 -0.02 0.01 -0.12 -0.04 7.28 7.10 2cybB1 PHE 97 HE2 -0.33 -0.07 -0.12 -0.04 7.38 6.82 2cybB1 PHE 97 HZ -1.15 -0.07 -0.07 -0.04 7.32 6.00 2cybB1 ILE 98 H 0.02 0.58 -0.24 -0.55 8.25 8.06 2cybB1 ILE 98 HA 0.16 0.10 -0.03 -0.75 4.18 3.66 2cybB1 ILE 98 HB -0.07 0.16 0.12 -0.04 1.89 2.05 2cybB1 ILE 98 HG12 0.02 -0.13 0.07 -0.04 1.49 1.41 2cybB1 ILE 98 HG13 -0.30 0.11 0.04 -0.04 1.21 1.02 2cybB1 ILE 98 HG23 0.00 -0.04 -0.15 -0.04 0.93 0.70 2cybB1 ILE 98 HD13 -0.24 -0.03 -0.05 -0.04 0.88 0.51 2cybB1 ALA 99 H -0.04 0.53 -0.22 -0.55 8.40 8.13 2cybB1 ALA 99 HA -0.00 0.01 0.34 -0.75 4.34 3.93 2cybB1 ALA 99 HB3 -0.05 0.05 0.09 -0.04 1.41 1.47 2cybB1 LEU 100 H 0.03 0.37 -0.39 -0.55 8.37 7.84 2cybB1 LEU 100 HA 0.03 0.07 0.48 -0.75 4.35 4.17 2cybB1 LEU 100 HB2 0.12 0.05 0.08 -0.04 1.64 1.84 2cybB1 LEU 100 HB3 0.08 -0.06 0.06 -0.04 1.64 1.68 2cybB1 LEU 100 HG -0.04 0.14 -0.05 -0.04 1.64 1.65 2cybB1 LEU 100 HD13 0.00 -0.06 -0.14 -0.04 0.93 0.69 2cybB1 LEU 100 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 2cybB1 GLY 101 H 0.06 0.41 -0.56 -0.55 8.43 7.80 2cybB1 GLY 101 HA2 0.03 -0.01 0.27 -0.51 4.01 3.79 2cybB1 GLY 101 HA3 0.03 0.22 0.92 -0.51 4.01 4.68 2cybB1 LEU 102 H 0.12 0.47 -0.05 -0.55 8.37 8.37 2cybB1 LEU 102 HA 0.05 0.17 0.56 -0.75 4.35 4.37 2cybB1 LEU 102 HB2 0.22 0.02 -0.08 -0.04 1.64 1.76 2cybB1 LEU 102 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.56 2cybB1 LEU 102 HG 0.06 0.00 -0.13 -0.04 1.64 1.53 2cybB1 LEU 102 HD13 -0.15 -0.04 -0.08 -0.04 0.93 0.62 2cybB1 LEU 102 HD23 -0.02 0.04 -0.17 -0.04 0.89 0.70 2cybB1 ASP 103 H 0.08 0.40 -0.46 -0.55 8.40 7.87 2cybB1 ASP 103 HA 0.14 0.06 0.49 -0.75 4.63 4.57 2cybB1 ASP 103 HB2 0.05 -0.10 0.10 -0.04 2.71 2.72 2cybB1 ASP 103 HB3 0.05 0.18 0.06 -0.04 2.70 2.95 2cybB1 GLU 104 H 0.11 0.14 0.17 -0.55 8.60 8.48 2cybB1 GLU 104 HA 0.23 0.29 0.43 -0.75 4.29 4.49 2cybB1 GLU 104 HB2 0.06 -0.02 0.06 -0.04 2.09 2.15 2cybB1 GLU 104 HB3 0.11 0.02 0.17 -0.04 1.99 2.24 2cybB1 GLU 104 HG2 0.11 0.03 0.07 -0.04 2.34 2.50 2cybB1 GLU 104 HG3 0.03 -0.03 0.14 -0.04 2.34 2.43 2cybB1 SER 105 H 0.07 -0.06 -0.67 -0.55 8.46 7.24 2cybB1 SER 105 HA 0.04 0.11 0.60 -0.75 4.49 4.48 2cybB1 SER 105 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 2cybB1 SER 105 HB3 0.03 -0.08 0.03 -0.04 3.93 3.87 2cybB1 ARG 106 H 0.06 0.51 -0.07 -0.55 8.46 8.40 2cybB1 ARG 106 HA 0.02 0.24 1.01 -0.75 4.34 4.86 2cybB1 ARG 106 HB2 0.02 0.03 0.11 -0.04 1.90 2.01 2cybB1 ARG 106 HB3 0.02 -0.11 -0.07 -0.04 1.80 1.60 2cybB1 ARG 106 HG2 0.04 -0.03 0.01 -0.04 1.67 1.64 2cybB1 ARG 106 HG3 0.01 -0.01 -0.26 -0.04 1.67 1.37 2cybB1 ARG 106 HD2 0.02 -0.07 0.05 -0.04 3.22 3.18 2cybB1 ARG 106 HD3 0.02 0.19 0.09 -0.04 3.22 3.49 2cybB1 ALA 107 H 0.05 0.36 0.03 -0.55 8.40 8.29 2cybB1 ALA 107 HA -0.06 0.21 0.74 -0.75 4.34 4.48 2cybB1 ALA 107 HB3 -0.17 0.00 -0.19 -0.04 1.41 1.01 2cybB1 LYS 108 H -0.12 0.63 0.33 -0.55 8.42 8.71 2cybB1 LYS 108 HA 0.05 0.14 0.85 -0.75 4.32 4.60 2cybB1 LYS 108 HB2 -0.05 0.01 0.13 -0.04 1.87 1.93 2cybB1 LYS 108 HB3 0.00 -0.03 -0.03 -0.04 1.79 1.70 2cybB1 LYS 108 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 2cybB1 LYS 108 HG3 -0.01 0.04 -0.13 -0.04 1.46 1.33 2cybB1 LYS 108 HD2 -0.02 0.03 -0.09 -0.04 1.69 1.56 2cybB1 LYS 108 HD3 -0.01 -0.05 -0.06 -0.04 1.68 1.52 2cybB1 LYS 108 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2cybB1 LYS 108 HE3 -0.01 0.04 -0.06 -0.04 2.99 2.93 2cybB1 PHE 109 H 0.25 0.19 0.18 -0.55 8.34 8.40 2cybB1 PHE 109 HA 0.04 0.26 1.09 -0.75 4.62 5.27 2cybB1 PHE 109 HB2 0.04 -0.02 0.12 -0.04 3.15 3.25 2cybB1 PHE 109 HB3 0.06 -0.06 -0.01 -0.04 3.06 3.00 2cybB1 PHE 109 HD2 0.05 -0.03 -0.07 -0.04 7.28 7.19 2cybB1 PHE 109 HE2 0.07 0.04 -0.13 -0.04 7.38 7.33 2cybB1 PHE 109 HZ 0.08 0.06 -0.16 -0.04 7.32 7.25 2cybB1 VAL 110 H 0.15 0.67 0.36 -0.55 8.24 8.88 2cybB1 VAL 110 HA 0.13 0.18 0.90 -0.75 4.13 4.58 2cybB1 VAL 110 HB 0.12 -0.05 -0.02 -0.04 2.12 2.13 2cybB1 VAL 110 HG13 0.19 -0.02 -0.20 -0.04 0.97 0.91 2cybB1 VAL 110 HG23 0.02 0.04 -0.25 -0.04 0.95 0.72 2cybB1 LEU 111 H 0.12 0.24 0.15 -0.55 8.37 8.33 2cybB1 LEU 111 HA 0.12 0.21 0.98 -0.75 4.35 4.90 2cybB1 LEU 111 HB2 0.08 0.12 0.08 -0.04 1.64 1.88 2cybB1 LEU 111 HB3 0.06 0.00 0.15 -0.04 1.64 1.81 2cybB1 LEU 111 HG 0.03 -0.29 -0.03 -0.04 1.64 1.31 2cybB1 LEU 111 HD13 0.08 0.06 0.12 -0.04 0.93 1.16 2cybB1 LEU 111 HD23 0.03 0.03 -0.01 -0.04 0.89 0.91 2cybB1 GLY 112 H 0.06 0.65 0.36 -0.55 8.43 8.96 2cybB1 GLY 112 HA2 -0.20 0.17 0.31 -0.51 4.01 3.78 2cybB1 GLY 112 HA3 -0.08 -0.09 0.40 -0.51 4.01 3.73 2cybB1 SER 113 H -0.05 0.08 -0.09 -0.55 8.46 7.85 2cybB1 SER 113 HA -0.19 0.02 0.31 -0.75 4.49 3.88 2cybB1 SER 113 HB2 -0.10 0.10 0.06 -0.04 3.95 3.96 2cybB1 SER 113 HB3 -0.05 -0.07 0.06 -0.04 3.93 3.83 2cybB1 GLU 114 H -0.06 0.46 -0.61 -0.55 8.60 7.84 2cybB1 GLU 114 HA -0.01 0.06 0.43 -0.75 4.29 4.02 2cybB1 GLU 114 HB2 0.16 0.10 0.08 -0.04 2.09 2.39 2cybB1 GLU 114 HB3 0.08 0.03 0.07 -0.04 1.99 2.13 2cybB1 GLU 114 HG2 0.04 0.01 0.06 -0.04 2.34 2.40 2cybB1 GLU 114 HG3 0.05 -0.10 0.12 -0.04 2.34 2.36 2cybB1 TYR 115 H -0.38 0.35 -0.01 -0.55 8.29 7.70 2cybB1 TYR 115 HA -0.08 0.20 0.90 -0.75 4.56 4.83 2cybB1 TYR 115 HB2 -0.06 -0.02 0.09 -0.04 3.06 3.03 2cybB1 TYR 115 HB3 -0.05 0.08 -0.16 -0.04 2.98 2.81 2cybB1 TYR 115 HD2 -0.21 -0.05 -0.17 -0.04 7.15 6.68 2cybB1 TYR 115 HE2 -0.12 -0.03 -0.17 -0.04 6.85 6.49 2cybB1 GLN 116 H -0.75 0.44 0.17 -0.55 8.47 7.79 2cybB1 GLN 116 HA -1.47 0.15 0.40 -0.75 4.36 2.69 2cybB1 GLN 116 HB2 -0.46 -0.09 -0.10 -0.04 2.15 1.45 2cybB1 GLN 116 HB3 -0.43 0.01 0.04 -0.04 2.02 1.61 2cybB1 GLN 116 HG2 -1.23 0.08 -0.05 -0.04 2.40 1.16 2cybB1 GLN 116 HG3 -1.72 0.09 0.05 -0.04 2.39 0.77 2cybB1 GLN 116 HE21 0.20 -0.10 -0.08 -0.04 6.97 6.95 2cybB1 GLN 116 HE22 0.01 0.15 -0.09 -0.04 7.69 7.73 2cybB1 LEU 117 H -0.19 0.11 -0.55 -0.55 8.37 7.20 2cybB1 LEU 117 HA -0.03 0.22 0.83 -0.75 4.35 4.62 2cybB1 LEU 117 HB2 -0.09 0.07 -0.05 -0.04 1.64 1.54 2cybB1 LEU 117 HB3 -0.06 0.01 0.10 -0.04 1.64 1.65 2cybB1 LEU 117 HG -0.14 -0.14 -0.24 -0.04 1.64 1.08 2cybB1 LEU 117 HD13 -0.15 0.02 -0.02 -0.04 0.93 0.73 2cybB1 LEU 117 HD23 -0.06 0.03 -0.06 -0.04 0.89 0.76 2cybB1 SER 118 H -0.02 0.35 -0.19 -0.55 8.46 8.05 2cybB1 SER 118 HA 0.03 0.14 0.54 -0.75 4.49 4.44 2cybB1 SER 118 HB2 0.08 -0.05 0.14 -0.04 3.95 4.08 2cybB1 SER 118 HB3 0.05 0.09 0.13 -0.04 3.93 4.17 2cybB1 ARG 119 H 0.05 0.18 0.17 -0.55 8.46 8.31 2cybB1 ARG 119 HA 0.05 0.11 0.34 -0.75 4.34 4.09 2cybB1 ARG 119 HB2 0.04 0.05 0.15 -0.04 1.90 2.09 2cybB1 ARG 119 HB3 0.05 -0.03 0.14 -0.04 1.80 1.93 2cybB1 ARG 119 HG2 0.05 -0.01 -0.24 -0.04 1.67 1.43 2cybB1 ARG 119 HG3 0.03 0.02 0.01 -0.04 1.67 1.70 2cybB1 ARG 119 HD2 0.03 0.01 0.00 -0.04 3.22 3.22 2cybB1 ARG 119 HD3 0.04 -0.00 -0.05 -0.04 3.22 3.17 2cybB1 ASP 120 H 0.11 0.11 -0.07 -0.55 8.40 8.01 2cybB1 ASP 120 HA 0.11 0.10 0.42 -0.75 4.63 4.51 2cybB1 ASP 120 HB2 0.21 -0.03 0.05 -0.04 2.71 2.90 2cybB1 ASP 120 HB3 0.23 0.10 -0.04 -0.04 2.70 2.95 2cybB1 TYR 121 H 0.24 0.08 -0.31 -0.55 8.29 7.75 2cybB1 TYR 121 HA -0.25 0.11 0.45 -0.75 4.56 4.10 2cybB1 TYR 121 HB2 -0.10 0.02 0.05 -0.04 3.06 3.00 2cybB1 TYR 121 HB3 -0.05 0.07 0.04 -0.04 2.98 2.99 2cybB1 TYR 121 HD2 -0.56 0.09 -0.18 -0.04 7.15 6.46 2cybB1 TYR 121 HE2 -0.04 0.01 -0.17 -0.04 6.85 6.61 2cybB1 VAL 122 H 0.15 0.64 -0.13 -0.55 8.24 8.35 2cybB1 VAL 122 HA 0.03 0.01 0.35 -0.75 4.13 3.77 2cybB1 VAL 122 HB 0.06 0.07 0.02 -0.04 2.12 2.22 2cybB1 VAL 122 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.80 2cybB1 VAL 122 HG23 0.09 0.01 -0.13 -0.04 0.95 0.88 2cybB1 LEU 123 H 0.05 0.57 -0.24 -0.55 8.37 8.20 2cybB1 LEU 123 HA 0.01 0.00 0.43 -0.75 4.35 4.04 2cybB1 LEU 123 HB2 0.05 0.16 0.17 -0.04 1.64 1.98 2cybB1 LEU 123 HB3 0.04 0.04 -0.05 -0.04 1.64 1.63 2cybB1 LEU 123 HG 0.03 -0.02 0.02 -0.04 1.64 1.62 2cybB1 LEU 123 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 2cybB1 LEU 123 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 2cybB1 ASP 124 H 0.01 0.42 -0.26 -0.55 8.40 8.02 2cybB1 ASP 124 HA 0.04 0.04 0.44 -0.75 4.63 4.40 2cybB1 ASP 124 HB2 -0.06 0.13 0.20 -0.04 2.71 2.93 2cybB1 ASP 124 HB3 0.02 -0.05 -0.01 -0.04 2.70 2.62 2cybB1 VAL 125 H -0.17 0.45 -0.24 -0.55 8.24 7.74 2cybB1 VAL 125 HA -0.12 0.02 0.36 -0.75 4.13 3.64 2cybB1 VAL 125 HB -0.07 0.18 0.15 -0.04 2.12 2.33 2cybB1 VAL 125 HG13 -0.02 -0.03 -0.12 -0.04 0.97 0.76 2cybB1 VAL 125 HG23 -0.31 0.04 -0.06 -0.04 0.95 0.59 2cybB1 LEU 126 H -0.02 0.47 -0.20 -0.55 8.37 8.07 2cybB1 LEU 126 HA -0.00 -0.01 0.41 -0.75 4.35 4.00 2cybB1 LEU 126 HB2 0.00 0.18 0.15 -0.04 1.64 1.93 2cybB1 LEU 126 HB3 0.00 -0.05 0.03 -0.04 1.64 1.58 2cybB1 LEU 126 HG 0.00 0.22 0.06 -0.04 1.64 1.88 2cybB1 LEU 126 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 2cybB1 LEU 126 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.79 2cybB1 LYS 127 H -0.00 0.48 -0.16 -0.55 8.42 8.19 2cybB1 LYS 127 HA 0.01 0.02 0.46 -0.75 4.32 4.05 2cybB1 LYS 127 HB2 0.02 0.09 0.17 -0.04 1.87 2.11 2cybB1 LYS 127 HB3 0.01 0.01 0.01 -0.04 1.79 1.78 2cybB1 LYS 127 HG2 0.01 -0.05 0.02 -0.04 1.46 1.39 2cybB1 LYS 127 HG3 0.01 0.16 0.05 -0.04 1.46 1.64 2cybB1 LYS 127 HD2 0.03 -0.03 -0.08 -0.04 1.69 1.57 2cybB1 LYS 127 HD3 0.00 0.05 0.00 -0.04 1.68 1.70 2cybB1 LYS 127 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 2cybB1 LYS 127 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2cybB1 MET 128 H -0.00 0.67 -0.13 -0.55 8.47 8.46 2cybB1 MET 128 HA 0.02 0.05 0.37 -0.75 4.52 4.21 2cybB1 MET 128 HB2 0.01 0.07 0.07 -0.04 2.15 2.27 2cybB1 MET 128 HB3 -0.01 0.05 0.12 -0.04 2.03 2.15 2cybB1 MET 128 HG2 0.02 -0.01 0.00 -0.04 2.63 2.61 2cybB1 MET 128 HG3 0.03 -0.05 -0.13 -0.04 2.56 2.36 2cybB1 MET 128 HE3 0.06 0.01 -0.16 -0.04 2.10 1.98 2cybB1 ALA 129 H 0.00 0.56 -0.20 -0.55 8.40 8.22 2cybB1 ALA 129 HA 0.02 0.00 0.41 -0.75 4.34 4.02 2cybB1 ALA 129 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 2cybB1 ARG 130 H 0.01 0.38 -0.39 -0.55 8.46 7.91 2cybB1 ARG 130 HA 0.01 -0.02 0.42 -0.75 4.34 3.99 2cybB1 ARG 130 HB2 0.01 -0.04 0.12 -0.04 1.90 1.95 2cybB1 ARG 130 HB3 0.01 0.22 0.18 -0.04 1.80 2.16 2cybB1 ARG 130 HG2 0.00 -0.04 -0.02 -0.04 1.67 1.58 2cybB1 ARG 130 HG3 0.01 0.02 -0.28 -0.04 1.67 1.38 2cybB1 ARG 130 HD2 0.01 -0.00 0.12 -0.04 3.22 3.30 2cybB1 ARG 130 HD3 0.01 -0.04 0.03 -0.04 3.22 3.18 2cybB1 ILE 131 H 0.01 0.34 -0.31 -0.55 8.25 7.74 2cybB1 ILE 131 HA 0.01 0.17 0.95 -0.75 4.18 4.55 2cybB1 ILE 131 HB 0.01 -0.07 0.15 -0.04 1.89 1.93 2cybB1 ILE 131 HG12 0.02 0.18 0.08 -0.04 1.49 1.72 2cybB1 ILE 131 HG13 0.02 0.01 -0.23 -0.04 1.21 0.98 2cybB1 ILE 131 HG23 0.01 0.02 -0.08 -0.04 0.93 0.83 2cybB1 ILE 131 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 2cybB1 THR 132 H 0.02 0.35 -0.28 -0.55 8.28 7.82 2cybB1 THR 132 HA 0.02 0.10 0.99 -0.75 4.39 4.75 2cybB1 THR 132 HB 0.02 0.02 0.09 -0.04 4.32 4.41 2cybB1 THR 132 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 2cybB1 THR 133 H 0.02 0.12 0.11 -0.55 8.28 7.98 2cybB1 THR 133 HA 0.01 0.20 0.46 -0.75 4.39 4.31 2cybB1 THR 133 HB 0.01 -0.07 0.13 -0.04 4.32 4.35 2cybB1 THR 133 HG23 0.01 0.06 0.03 -0.04 1.22 1.29 2cybB1 LEU 134 H 0.01 0.21 0.20 -0.55 8.37 8.24 2cybB1 LEU 134 HA 0.01 0.15 0.44 -0.75 4.35 4.20 2cybB1 LEU 134 HB2 0.01 0.09 0.15 -0.04 1.64 1.85 2cybB1 LEU 134 HB3 0.01 -0.04 0.15 -0.04 1.64 1.71 2cybB1 LEU 134 HG 0.00 -0.02 -0.22 -0.04 1.64 1.36 2cybB1 LEU 134 HD13 0.01 0.01 0.05 -0.04 0.93 0.95 2cybB1 LEU 134 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2cybB1 ASN 135 H 0.01 0.08 -0.16 -0.55 8.53 7.91 2cybB1 ASN 135 HA 0.00 0.09 0.36 -0.75 4.76 4.46 2cybB1 ASN 135 HB2 0.00 0.02 0.09 -0.04 2.88 2.95 2cybB1 ASN 135 HB3 0.01 -0.02 0.05 -0.04 2.79 2.79 2cybB1 ASN 135 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.01 2cybB1 ASN 135 HD22 0.00 -0.01 0.01 -0.04 7.74 7.71 2cybB1 ARG 136 H 0.01 0.08 -0.25 -0.55 8.46 7.75 2cybB1 ARG 136 HA 0.01 0.06 0.43 -0.75 4.34 4.09 2cybB1 ARG 136 HB2 0.01 -0.03 0.09 -0.04 1.90 1.93 2cybB1 ARG 136 HB3 0.02 0.08 0.08 -0.04 1.80 1.93 2cybB1 ARG 136 HG2 0.02 0.02 -0.20 -0.04 1.67 1.47 2cybB1 ARG 136 HG3 0.02 -0.03 0.04 -0.04 1.67 1.66 2cybB1 ARG 136 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 2cybB1 ARG 136 HD3 0.03 0.05 -0.01 -0.04 3.22 3.25 2cybB1 ALA 137 H 0.02 0.53 -0.19 -0.55 8.40 8.21 2cybB1 ALA 137 HA 0.03 0.01 0.40 -0.75 4.34 4.03 2cybB1 ALA 137 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 2cybB1 ARG 138 H 0.01 0.67 -0.06 -0.55 8.46 8.52 2cybB1 ARG 138 HA -0.01 0.04 0.37 -0.75 4.34 3.98 2cybB1 ARG 138 HB2 -0.00 -0.04 0.07 -0.04 1.90 1.88 2cybB1 ARG 138 HB3 -0.00 0.08 0.16 -0.04 1.80 2.00 2cybB1 ARG 138 HG2 -0.01 -0.05 -0.07 -0.04 1.67 1.50 2cybB1 ARG 138 HG3 -0.01 0.01 -0.43 -0.04 1.67 1.19 2cybB1 ARG 138 HD2 -0.02 0.08 -0.01 -0.04 3.22 3.23 2cybB1 ARG 138 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.17 2cybB1 ARG 139 H -0.00 0.56 -0.14 -0.55 8.46 8.32 2cybB1 ARG 139 HA -0.01 0.02 0.43 -0.75 4.34 4.02 2cybB1 ARG 139 HB2 -0.00 0.10 0.17 -0.04 1.90 2.12 2cybB1 ARG 139 HB3 -0.01 -0.06 0.00 -0.04 1.80 1.70 2cybB1 ARG 139 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 2cybB1 ARG 139 HG3 -0.00 0.13 0.08 -0.04 1.67 1.83 2cybB1 ARG 139 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2cybB1 ARG 139 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.13 2cybB1 SER 140 H 0.00 0.56 -0.27 -0.55 8.46 8.20 2cybB1 SER 140 HA -0.01 -0.06 0.35 -0.75 4.49 4.01 2cybB1 SER 140 HB2 0.02 -0.18 -0.17 -0.04 3.95 3.57 2cybB1 SER 140 HB3 0.02 0.13 0.03 -0.04 3.93 4.07 2cybB1 MET 141 H -0.02 0.45 -0.47 -0.55 8.47 7.88 2cybB1 MET 141 HA -0.07 0.05 0.71 -0.75 4.52 4.45 2cybB1 MET 141 HB2 -0.05 0.20 0.13 -0.04 2.15 2.39 2cybB1 MET 141 HB3 -0.12 -0.18 0.19 -0.04 2.03 1.88 2cybB1 MET 141 HG2 0.00 0.07 -0.01 -0.04 2.63 2.65 2cybB1 MET 141 HG3 -0.04 0.27 0.09 -0.04 2.56 2.84 2cybB1 MET 141 HE3 -0.68 0.00 0.01 -0.04 2.10 1.40 2cybB1 ASP 142 H -0.04 0.47 -0.36 -0.55 8.40 7.92 2cybB1 ASP 142 HA -0.04 0.07 0.37 -0.75 4.63 4.28 2cybB1 ASP 142 HB2 -0.03 0.29 0.21 -0.04 2.71 3.14 2cybB1 ASP 142 HB3 -0.04 -0.05 -0.02 -0.04 2.70 2.55 2cybB1 GLU 143 H -0.05 0.16 -0.15 -0.55 8.60 8.01 2cybB1 GLU 143 HA -0.05 0.21 0.80 -0.75 4.29 4.50 2cybB1 GLU 143 HB2 -0.06 0.09 0.11 -0.04 2.09 2.18 2cybB1 GLU 143 HB3 -0.06 -0.06 0.19 -0.04 1.99 2.03 2cybB1 GLU 143 HG2 -0.04 0.02 -0.00 -0.04 2.34 2.27 2cybB1 GLU 143 HG3 -0.04 -0.04 -0.13 -0.04 2.34 2.09 2cybB1 VAL 144 H -0.08 0.29 -0.44 -0.55 8.24 7.46 2cybB1 VAL 144 HA -0.08 0.16 0.97 -0.75 4.13 4.43 2cybB1 VAL 144 HB -0.15 -0.01 0.10 -0.04 2.12 2.02 2cybB1 VAL 144 HG13 -0.17 -0.03 -0.13 -0.04 0.97 0.60 2cybB1 VAL 144 HG23 -0.05 -0.03 -0.14 -0.04 0.95 0.69 2cybB1 SER 145 H -0.13 0.57 0.17 -0.55 8.46 8.52 2cybB1 SER 145 HA -0.21 -0.04 0.41 -0.75 4.49 3.90 2cybB1 SER 145 HB2 -0.14 -0.01 0.15 -0.04 3.95 3.91 2cybB1 SER 145 HB3 -0.09 0.16 -0.04 -0.04 3.93 3.92 2cybB1 ARG 146 H -0.10 0.06 0.18 -0.55 8.46 8.05 2cybB1 ARG 146 HA -0.05 0.13 0.57 -0.75 4.34 4.24 2cybB1 ARG 146 HB2 -0.06 -0.08 0.10 -0.04 1.90 1.81 2cybB1 ARG 146 HB3 -0.04 -0.03 0.01 -0.04 1.80 1.69 2cybB1 ARG 146 HG2 -0.04 -0.02 0.08 -0.04 1.67 1.64 2cybB1 ARG 146 HG3 -0.04 0.29 0.10 -0.04 1.67 1.98 2cybB1 ARG 146 HD2 -0.03 0.01 0.04 -0.04 3.22 3.21 2cybB1 ARG 146 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 2cybB1 ARG 147 H -0.06 -0.00 -0.09 -0.55 8.46 7.75 2cybB1 ARG 147 HA -0.04 0.15 0.83 -0.75 4.34 4.53 2cybB1 ARG 147 HB2 -0.05 -0.18 0.08 -0.04 1.90 1.71 2cybB1 ARG 147 HB3 -0.03 0.24 -0.35 -0.04 1.80 1.61 2cybB1 ARG 147 HG2 -0.03 0.06 -0.05 -0.04 1.67 1.61 2cybB1 ARG 147 HG3 -0.04 -0.07 -0.18 -0.04 1.67 1.34 2cybB1 ARG 147 HD2 -0.04 -0.16 0.02 -0.04 3.22 3.00 2cybB1 ARG 147 HD3 -0.03 0.26 0.07 -0.04 3.22 3.47 2cybB1 LYS 148 H -0.03 0.00 0.00 -0.55 8.42 7.84 2cybB1 LYS 148 HA -0.04 0.12 0.35 -0.75 4.32 4.00 2cybB1 LYS 148 HB2 -0.02 -0.01 0.02 -0.04 1.87 1.81 2cybB1 LYS 148 HB3 -0.03 0.08 0.09 -0.04 1.79 1.88 2cybB1 LYS 148 HG2 -0.02 -0.42 0.16 -0.04 1.46 1.14 2cybB1 LYS 148 HG3 -0.02 0.01 0.06 -0.04 1.46 1.47 2cybB1 LYS 148 HD2 -0.03 0.06 0.07 -0.04 1.69 1.76 2cybB1 LYS 148 HD3 -0.03 0.00 0.21 -0.04 1.68 1.82 2cybB1 LYS 148 HE2 -0.02 -0.02 0.05 -0.04 2.99 2.97 2cybB1 LYS 148 HE3 -0.02 -0.02 0.05 -0.04 2.99 2.95 2cybB1 GLU 149 H -0.02 0.05 0.01 -0.55 8.60 8.10 2cybB1 GLU 149 HA -0.02 0.21 0.82 -0.75 4.29 4.54 2cybB1 GLU 149 HB2 -0.02 0.02 0.02 -0.04 2.09 2.07 2cybB1 GLU 149 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 2cybB1 GLU 149 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.27 2cybB1 GLU 149 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.32 2cybB1 ASP 150 H -0.01 0.09 0.10 -0.55 8.40 8.03 2cybB1 ASP 150 HA -0.01 0.01 0.32 -0.75 4.63 4.19 2cybB1 ASP 150 HB2 -0.01 -0.07 -0.13 -0.04 2.71 2.45 2cybB1 ASP 150 HB3 -0.02 0.15 0.13 -0.04 2.70 2.92 2cybB1 PRO 151 HA -0.03 0.05 0.44 -0.51 4.44 4.38 2cybB1 PRO 151 HB2 -0.03 -0.02 0.01 -0.04 2.28 2.20 2cybB1 PRO 151 HB3 -0.04 0.31 0.02 -0.04 2.02 2.28 2cybB1 PRO 151 HG2 -0.02 -0.05 -0.10 -0.04 2.03 1.82 2cybB1 PRO 151 HG3 -0.02 0.07 -0.02 -0.04 2.03 2.02 2cybB1 PRO 151 HD2 -0.02 -0.07 0.12 -0.04 3.68 3.67 2cybB1 PRO 151 HD3 -0.02 0.24 -0.21 -0.04 3.65 3.62 2cybB1 MET 152 H -0.03 0.08 0.18 -0.55 8.47 8.15 2cybB1 MET 152 HA -0.02 0.21 0.68 -0.75 4.52 4.64 2cybB1 MET 152 HB2 -0.03 -0.07 0.13 -0.04 2.15 2.14 2cybB1 MET 152 HB3 -0.03 -0.05 0.19 -0.04 2.03 2.10 2cybB1 MET 152 HG2 -0.05 0.02 0.09 -0.04 2.63 2.65 2cybB1 MET 152 HG3 -0.06 0.03 0.07 -0.04 2.56 2.56 2cybB1 MET 152 HE3 -0.03 -0.01 0.04 -0.04 2.10 2.06 2cybB1 VAL 153 H -0.00 0.20 0.17 -0.55 8.24 8.06 2cybB1 VAL 153 HA 0.01 0.14 0.39 -0.75 4.13 3.92 2cybB1 VAL 153 HB 0.02 -0.02 0.11 -0.04 2.12 2.18 2cybB1 VAL 153 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 2cybB1 VAL 153 HG23 0.01 0.03 0.06 -0.04 0.95 1.01 2cybB1 SER 154 H 0.00 0.07 -0.17 -0.55 8.46 7.82 2cybB1 SER 154 HA 0.04 0.05 0.36 -0.75 4.49 4.19 2cybB1 SER 154 HB2 0.03 -0.03 0.15 -0.04 3.95 4.06 2cybB1 SER 154 HB3 0.02 -0.02 0.13 -0.04 3.93 4.02 2cybB1 GLN 155 H -0.00 0.25 -0.38 -0.55 8.47 7.80 2cybB1 GLN 155 HA 0.03 0.07 0.53 -0.75 4.36 4.23 2cybB1 GLN 155 HB2 -0.04 0.09 0.14 -0.04 2.15 2.29 2cybB1 GLN 155 HB3 -0.08 0.05 0.09 -0.04 2.02 2.04 2cybB1 GLN 155 HG2 -0.14 -0.03 0.09 -0.04 2.40 2.28 2cybB1 GLN 155 HG3 -0.05 0.19 0.03 -0.04 2.39 2.53 2cybB1 GLN 155 HE21 -0.07 0.05 0.05 -0.04 6.97 6.97 2cybB1 GLN 155 HE22 -0.09 0.02 0.11 -0.04 7.69 7.68 2cybB1 MET 156 H 0.03 0.42 -0.29 -0.55 8.47 8.07 2cybB1 MET 156 HA 0.03 0.14 0.58 -0.75 4.52 4.52 2cybB1 MET 156 HB2 0.02 0.10 0.08 -0.04 2.15 2.31 2cybB1 MET 156 HB3 0.02 -0.03 0.05 -0.04 2.03 2.03 2cybB1 MET 156 HG2 0.00 0.07 -0.06 -0.04 2.63 2.60 2cybB1 MET 156 HG3 0.01 -0.04 -0.03 -0.04 2.56 2.46 2cybB1 MET 156 HE3 -0.02 0.06 -0.26 -0.04 2.10 1.84 2cybB1 ILE 157 H 0.06 0.25 -0.16 -0.55 8.25 7.85 2cybB1 ILE 157 HA 0.05 0.12 0.55 -0.75 4.18 4.14 2cybB1 ILE 157 HB 0.05 0.09 0.12 -0.04 1.89 2.12 2cybB1 ILE 157 HG12 0.03 0.03 -0.02 -0.04 1.49 1.48 2cybB1 ILE 157 HG13 0.04 0.08 -0.03 -0.04 1.21 1.26 2cybB1 ILE 157 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 2cybB1 ILE 157 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.79 2cybB1 TYR 158 H 0.18 0.33 -0.17 -0.55 8.29 8.08 2cybB1 TYR 158 HA -0.05 -0.07 0.30 -0.75 4.56 3.98 2cybB1 TYR 158 HB2 0.02 0.07 0.10 -0.04 3.06 3.21 2cybB1 TYR 158 HB3 0.05 0.27 0.03 -0.04 2.98 3.29 2cybB1 TYR 158 HD2 0.09 0.03 -0.27 -0.04 7.15 6.96 2cybB1 TYR 158 HE2 0.10 0.03 -0.14 -0.04 6.85 6.80 2cybB1 PRO 159 HA 0.26 -0.00 0.41 -0.51 4.44 4.60 2cybB1 PRO 159 HB2 0.11 0.03 -0.06 -0.04 2.28 2.32 2cybB1 PRO 159 HB3 0.15 0.02 0.00 -0.04 2.02 2.15 2cybB1 PRO 159 HG2 0.09 0.06 -0.06 -0.04 2.03 2.09 2cybB1 PRO 159 HG3 0.08 0.15 0.03 -0.04 2.03 2.24 2cybB1 PRO 159 HD2 0.16 0.01 -0.83 -0.04 3.68 2.97 2cybB1 PRO 159 HD3 0.19 0.25 0.00 -0.04 3.65 4.05 2cybB1 LEU 160 H 0.10 0.34 -0.35 -0.55 8.37 7.92 2cybB1 LEU 160 HA 0.06 0.06 0.37 -0.75 4.35 4.08 2cybB1 LEU 160 HB2 0.04 0.21 0.15 -0.04 1.64 2.00 2cybB1 LEU 160 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.52 2cybB1 LEU 160 HG 0.02 -0.01 -0.20 -0.04 1.64 1.41 2cybB1 LEU 160 HD13 0.05 0.03 -0.08 -0.04 0.93 0.89 2cybB1 LEU 160 HD23 0.02 0.03 0.00 -0.04 0.89 0.90 2cybB1 MET 161 H 0.07 0.46 -0.17 -0.55 8.47 8.29 2cybB1 MET 161 HA 0.06 0.05 0.38 -0.75 4.52 4.26 2cybB1 MET 161 HB2 -0.09 0.13 0.05 -0.04 2.15 2.20 2cybB1 MET 161 HB3 0.17 -0.10 -0.07 -0.04 2.03 1.98 2cybB1 MET 161 HG2 0.14 0.01 -0.05 -0.04 2.63 2.69 2cybB1 MET 161 HG3 0.01 0.09 -0.06 -0.04 2.56 2.56 2cybB1 MET 161 HE3 -0.12 -0.03 -0.10 -0.04 2.10 1.80 2cybB1 GLN 162 H 0.24 0.50 -0.15 -0.55 8.47 8.51 2cybB1 GLN 162 HA 0.07 -0.04 0.37 -0.75 4.36 4.00 2cybB1 GLN 162 HB2 -0.04 -0.03 0.03 -0.04 2.15 2.07 2cybB1 GLN 162 HB3 0.13 0.12 0.07 -0.04 2.02 2.30 2cybB1 GLN 162 HG2 0.15 0.06 -0.27 -0.04 2.40 2.29 2cybB1 GLN 162 HG3 0.04 -0.07 -0.02 -0.04 2.39 2.30 2cybB1 GLN 162 HE21 -0.08 -0.02 -0.03 -0.04 6.97 6.79 2cybB1 GLN 162 HE22 0.05 0.03 -0.09 -0.04 7.69 7.64 2cybB1 ALA 163 H 0.12 0.55 -0.23 -0.55 8.40 8.29 2cybB1 ALA 163 HA 0.12 0.02 0.38 -0.75 4.34 4.11 2cybB1 ALA 163 HB3 0.08 0.04 0.06 -0.04 1.41 1.56 2cybB1 LEU 164 H 0.06 0.49 -0.20 -0.55 8.37 8.18 2cybB1 LEU 164 HA 0.01 0.05 0.40 -0.75 4.35 4.05 2cybB1 LEU 164 HB2 -0.14 0.04 0.08 -0.04 1.64 1.59 2cybB1 LEU 164 HB3 -0.24 -0.08 -0.02 -0.04 1.64 1.25 2cybB1 LEU 164 HG -0.03 0.09 -0.02 -0.04 1.64 1.64 2cybB1 LEU 164 HD13 -0.27 0.02 -0.30 -0.04 0.93 0.33 2cybB1 LEU 164 HD23 0.04 0.00 -0.04 -0.04 0.89 0.85 2cybB1 ASP 165 H 0.18 0.50 -0.33 -0.55 8.40 8.19 2cybB1 ASP 165 HA 0.29 -0.05 0.32 -0.75 4.63 4.44 2cybB1 ASP 165 HB2 0.11 0.21 0.05 -0.04 2.71 3.04 2cybB1 ASP 165 HB3 0.05 -0.07 -0.08 -0.04 2.70 2.56 2cybB1 ILE 166 H -0.01 0.41 -0.40 -0.55 8.25 7.71 2cybB1 ILE 166 HA -0.36 -0.03 0.27 -0.75 4.18 3.31 2cybB1 ILE 166 HB -0.02 0.26 0.14 -0.04 1.89 2.23 2cybB1 ILE 166 HG12 0.09 -0.07 -0.07 -0.04 1.49 1.39 2cybB1 ILE 166 HG13 0.09 -0.00 -0.00 -0.04 1.21 1.25 2cybB1 ILE 166 HG23 -0.06 -0.00 -0.20 -0.04 0.93 0.63 2cybB1 ILE 166 HD13 0.09 -0.01 -0.03 -0.04 0.88 0.89 2cybB1 ALA 167 H -0.11 0.22 -0.20 -0.55 8.40 7.76 2cybB1 ALA 167 HA -0.25 0.11 0.41 -0.75 4.34 3.86 2cybB1 ALA 167 HB3 -0.77 0.02 0.06 -0.04 1.41 0.67 2cybB1 HIS 168 H 0.06 0.62 -0.03 -0.55 8.41 8.52 2cybB1 HIS 168 HA -0.16 0.08 0.44 -0.75 4.63 4.23 2cybB1 HIS 168 HB2 0.09 0.04 0.03 -0.04 3.26 3.39 2cybB1 HIS 168 HB3 -0.15 -0.07 -0.02 -0.04 3.20 2.92 2cybB1 HIS 168 HD2 -0.14 0.12 0.02 -0.04 6.97 6.92 2cybB1 HIS 168 HE1 0.16 -0.12 -0.36 -0.04 7.75 7.38 2cybB1 LEU 169 H -0.19 0.52 -0.38 -0.55 8.37 7.78 2cybB1 LEU 169 HA -0.27 0.07 0.60 -0.75 4.35 4.00 2cybB1 LEU 169 HB2 -0.36 0.13 -0.04 -0.04 1.64 1.32 2cybB1 LEU 169 HB3 -0.24 -0.04 -0.01 -0.04 1.64 1.30 2cybB1 LEU 169 HG -0.28 -0.00 -0.08 -0.04 1.64 1.24 2cybB1 LEU 169 HD13 -0.26 -0.04 -0.18 -0.04 0.93 0.42 2cybB1 LEU 169 HD23 -0.32 -0.01 -0.13 -0.04 0.89 0.39 2cybB1 GLY 170 H -0.18 0.31 -0.55 -0.55 8.43 7.47 2cybB1 GLY 170 HA2 -0.12 0.06 0.25 -0.51 4.01 3.70 2cybB1 GLY 170 HA3 -0.10 -0.01 0.30 -0.51 4.01 3.69 2cybB1 VAL 171 H -0.17 0.43 -0.14 -0.55 8.24 7.81 2cybB1 VAL 171 HA -0.06 0.09 0.48 -0.75 4.13 3.88 2cybB1 VAL 171 HB -0.21 0.01 0.01 -0.04 2.12 1.89 2cybB1 VAL 171 HG13 0.06 -0.03 -0.38 -0.04 0.97 0.58 2cybB1 VAL 171 HG23 -0.41 -0.03 -0.28 -0.04 0.95 0.19 2cybB1 ASP 172 H 0.02 0.55 0.35 -0.55 8.40 8.77 2cybB1 ASP 172 HA -0.01 0.13 0.75 -0.75 4.63 4.76 2cybB1 ASP 172 HB2 0.05 0.07 0.18 -0.04 2.71 2.97 2cybB1 ASP 172 HB3 0.01 -0.05 0.07 -0.04 2.70 2.70 2cybB1 LEU 173 H 0.09 0.45 0.29 -0.55 8.37 8.66 2cybB1 LEU 173 HA 0.01 0.31 0.95 -0.75 4.35 4.86 2cybB1 LEU 173 HB2 0.19 -0.01 -0.16 -0.04 1.64 1.62 2cybB1 LEU 173 HB3 0.13 -0.01 0.06 -0.04 1.64 1.78 2cybB1 LEU 173 HG -0.09 -0.00 -0.47 -0.04 1.64 1.04 2cybB1 LEU 173 HD13 -0.06 0.03 -0.36 -0.04 0.93 0.50 2cybB1 LEU 173 HD23 -0.30 0.00 -0.16 -0.04 0.89 0.38 2cybB1 ALA 174 H -0.09 0.71 0.25 -0.55 8.40 8.72 2cybB1 ALA 174 HA 0.15 0.07 0.74 -0.75 4.34 4.55 2cybB1 ALA 174 HB3 -0.22 -0.01 0.01 -0.04 1.41 1.15 2cybB1 VAL 175 H -0.16 0.55 0.41 -0.55 8.24 8.49 2cybB1 VAL 175 HA -0.07 0.29 1.06 -0.75 4.13 4.66 2cybB1 VAL 175 HB -0.17 0.09 0.16 -0.04 2.12 2.16 2cybB1 VAL 175 HG13 -0.10 -0.02 -0.09 -0.04 0.97 0.72 2cybB1 VAL 175 HG23 -0.12 0.01 -0.16 -0.04 0.95 0.64 2cybB1 GLY 176 H 0.07 0.64 0.43 -0.55 8.43 9.02 2cybB1 GLY 176 HA2 -0.11 0.04 0.52 -0.51 4.01 3.95 2cybB1 GLY 176 HA3 -0.00 0.03 0.41 -0.51 4.01 3.94 2cybB1 GLY 177 H -0.09 0.12 0.20 -0.55 8.43 8.12 2cybB1 GLY 177 HA2 -0.05 0.23 0.64 -0.51 4.01 4.32 2cybB1 GLY 177 HA3 -0.08 0.01 0.38 -0.51 4.01 3.82 2cybB1 ILE 178 H -0.06 0.61 0.26 -0.55 8.25 8.51 2cybB1 ILE 178 HA -0.29 0.07 0.33 -0.75 4.18 3.54 2cybB1 ILE 178 HB -0.03 0.09 0.03 -0.04 1.89 1.94 2cybB1 ILE 178 HG12 -0.04 0.03 -0.02 -0.04 1.49 1.42 2cybB1 ILE 178 HG13 -0.11 -0.04 0.01 -0.04 1.21 1.03 2cybB1 ILE 178 HG23 -0.06 0.00 -0.00 -0.04 0.93 0.83 2cybB1 ILE 178 HD13 -0.07 0.00 -0.01 -0.04 0.88 0.76 2cybB1 ASP 179 H -0.11 0.05 -0.48 -0.55 8.40 7.31 2cybB1 ASP 179 HA -0.11 0.10 0.48 -0.75 4.63 4.35 2cybB1 ASP 179 HB2 -0.08 0.09 0.07 -0.04 2.71 2.75 2cybB1 ASP 179 HB3 -0.07 -0.01 0.08 -0.04 2.70 2.66 2cybB1 GLN 180 H -0.23 0.70 -0.35 -0.55 8.47 8.04 2cybB1 GLN 180 HA -0.19 0.13 0.59 -0.75 4.36 4.13 2cybB1 GLN 180 HB2 -0.43 0.12 -0.10 -0.04 2.15 1.70 2cybB1 GLN 180 HB3 -0.52 -0.05 0.06 -0.04 2.02 1.47 2cybB1 GLN 180 HG2 -0.15 -0.01 0.05 -0.04 2.40 2.24 2cybB1 GLN 180 HG3 -0.17 -0.00 0.06 -0.04 2.39 2.23 2cybB1 GLN 180 HE21 -0.05 0.07 -0.09 -0.04 6.97 6.87 2cybB1 GLN 180 HE22 -0.09 -0.10 -0.10 -0.04 7.69 7.37 2cybB1 ARG 181 H -0.34 0.49 -0.40 -0.55 8.46 7.65 2cybB1 ARG 181 HA -0.31 0.04 0.24 -0.75 4.34 3.55 2cybB1 ARG 181 HB2 -0.43 0.11 0.14 -0.04 1.90 1.68 2cybB1 ARG 181 HB3 -0.15 0.00 0.07 -0.04 1.80 1.67 2cybB1 ARG 181 HG2 -0.00 -0.03 -0.20 -0.04 1.67 1.40 2cybB1 ARG 181 HG3 0.07 -0.02 -0.02 -0.04 1.67 1.66 2cybB1 ARG 181 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.13 2cybB1 ARG 181 HD3 -0.02 0.00 -0.05 -0.04 3.22 3.11 2cybB1 LYS 182 H -0.09 0.22 -0.19 -0.55 8.42 7.81 2cybB1 LYS 182 HA 0.00 0.07 0.45 -0.75 4.32 4.08 2cybB1 LYS 182 HB2 -0.04 0.13 0.14 -0.04 1.87 2.07 2cybB1 LYS 182 HB3 -0.01 0.00 0.00 -0.04 1.79 1.75 2cybB1 LYS 182 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 2cybB1 LYS 182 HG3 -0.04 -0.04 0.01 -0.04 1.46 1.35 2cybB1 LYS 182 HD2 -0.03 0.07 0.01 -0.04 1.69 1.70 2cybB1 LYS 182 HD3 -0.01 -0.01 -0.21 -0.04 1.68 1.40 2cybB1 LYS 182 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2cybB1 LYS 182 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 2cybB1 ILE 183 H -0.06 0.22 -0.19 -0.55 8.25 7.67 2cybB1 ILE 183 HA 0.05 0.06 0.47 -0.75 4.18 4.00 2cybB1 ILE 183 HB -0.08 0.11 0.11 -0.04 1.89 1.99 2cybB1 ILE 183 HG12 0.09 -0.04 -0.01 -0.04 1.49 1.49 2cybB1 ILE 183 HG13 0.01 0.07 0.01 -0.04 1.21 1.26 2cybB1 ILE 183 HG23 0.12 0.00 -0.13 -0.04 0.93 0.88 2cybB1 ILE 183 HD13 0.11 -0.01 -0.04 -0.04 0.88 0.89 2cybB1 HIS 184 H -0.01 0.51 -0.18 -0.55 8.41 8.18 2cybB1 HIS 184 HA 0.08 0.05 0.39 -0.75 4.63 4.39 2cybB1 HIS 184 HB2 0.17 0.07 0.03 -0.04 3.26 3.49 2cybB1 HIS 184 HB3 0.14 0.01 -0.07 -0.04 3.20 3.24 2cybB1 HIS 184 HD2 0.09 -0.02 -0.20 -0.04 6.97 6.79 2cybB1 HIS 184 HE1 0.07 0.00 -0.44 -0.04 7.75 7.34 2cybB1 MET 185 H 0.11 0.54 -0.14 -0.55 8.47 8.44 2cybB1 MET 185 HA 0.09 0.05 0.47 -0.75 4.52 4.38 2cybB1 MET 185 HB2 0.05 0.06 0.13 -0.04 2.15 2.35 2cybB1 MET 185 HB3 0.05 -0.04 0.03 -0.04 2.03 2.03 2cybB1 MET 185 HG2 0.08 0.26 0.02 -0.04 2.63 2.96 2cybB1 MET 185 HG3 0.05 -0.06 -0.03 -0.04 2.56 2.48 2cybB1 MET 185 HE3 0.20 -0.02 -0.18 -0.04 2.10 2.06 2cybB1 LEU 186 H 0.07 0.43 -0.31 -0.55 8.37 8.03 2cybB1 LEU 186 HA 0.05 -0.00 0.39 -0.75 4.35 4.03 2cybB1 LEU 186 HB2 0.05 -0.01 0.09 -0.04 1.64 1.73 2cybB1 LEU 186 HB3 0.07 0.22 0.19 -0.04 1.64 2.08 2cybB1 LEU 186 HG 0.06 0.01 -0.29 -0.04 1.64 1.38 2cybB1 LEU 186 HD13 0.04 -0.02 -0.00 -0.04 0.93 0.91 2cybB1 LEU 186 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.76 2cybB1 ALA 187 H 0.11 0.45 -0.20 -0.55 8.40 8.21 2cybB1 ALA 187 HA 0.07 -0.04 0.44 -0.75 4.34 4.06 2cybB1 ALA 187 HB3 0.10 0.04 0.12 -0.04 1.41 1.63 2cybB1 ARG 188 H 0.07 0.54 -0.10 -0.55 8.46 8.42 2cybB1 ARG 188 HA 0.04 0.04 0.42 -0.75 4.34 4.08 2cybB1 ARG 188 HB2 0.05 0.01 0.17 -0.04 1.90 2.09 2cybB1 ARG 188 HB3 0.03 -0.07 0.01 -0.04 1.80 1.73 2cybB1 ARG 188 HG2 0.01 0.09 0.03 -0.04 1.67 1.76 2cybB1 ARG 188 HG3 0.03 0.04 0.04 -0.04 1.67 1.74 2cybB1 ARG 188 HD2 0.01 0.06 -0.01 -0.04 3.22 3.24 2cybB1 ARG 188 HD3 0.06 -0.09 -0.06 -0.04 3.22 3.09 2cybB1 GLU 189 H 0.05 0.37 -0.33 -0.55 8.60 8.14 2cybB1 GLU 189 HA 0.03 0.11 0.67 -0.75 4.29 4.35 2cybB1 GLU 189 HB2 0.03 -0.04 0.07 -0.04 2.09 2.10 2cybB1 GLU 189 HB3 0.04 0.05 0.14 -0.04 1.99 2.18 2cybB1 GLU 189 HG2 0.02 0.02 -0.21 -0.04 2.34 2.13 2cybB1 GLU 189 HG3 0.02 -0.02 0.06 -0.04 2.34 2.36 2cybB1 ASN 190 H 0.05 0.57 0.04 -0.55 8.53 8.64 2cybB1 ASN 190 HA 0.03 0.12 0.72 -0.75 4.76 4.88 2cybB1 ASN 190 HB2 0.05 0.15 0.11 -0.04 2.88 3.15 2cybB1 ASN 190 HB3 0.04 -0.05 -0.03 -0.04 2.79 2.71 2cybB1 ASN 190 HD21 0.03 0.03 -0.06 -0.04 7.03 6.99 2cybB1 ASN 190 HD22 0.03 -0.02 -0.09 -0.04 7.74 7.62 2cybB1 LEU 191 H 0.07 0.56 0.02 -0.55 8.37 8.47 2cybB1 LEU 191 HA 0.16 -0.06 0.34 -0.75 4.35 4.03 2cybB1 LEU 191 HB2 0.07 0.43 0.13 -0.04 1.64 2.23 2cybB1 LEU 191 HB3 0.12 0.12 -0.28 -0.04 1.64 1.56 2cybB1 LEU 191 HG 0.06 -0.08 -0.05 -0.04 1.64 1.53 2cybB1 LEU 191 HD13 0.09 -0.04 -0.11 -0.04 0.93 0.82 2cybB1 LEU 191 HD23 0.02 0.03 0.00 -0.04 0.89 0.90 2cybB1 PRO 192 HA 0.03 0.32 0.49 -0.51 4.44 4.76 2cybB1 PRO 192 HB2 0.02 0.04 -0.03 -0.04 2.28 2.26 2cybB1 PRO 192 HB3 0.01 -0.06 0.05 -0.04 2.02 1.98 2cybB1 PRO 192 HG2 0.03 0.13 0.06 -0.04 2.03 2.21 2cybB1 PRO 192 HG3 0.04 -0.02 -0.09 -0.04 2.03 1.91 2cybB1 PRO 192 HD2 0.04 0.12 -0.64 -0.04 3.68 3.16 2cybB1 PRO 192 HD3 0.06 0.15 -0.13 -0.04 3.65 3.69 2cybB1 ARG 193 H 0.03 0.33 -0.41 -0.55 8.46 7.86 2cybB1 ARG 193 HA -0.01 0.02 0.47 -0.75 4.34 4.06 2cybB1 ARG 193 HB2 0.02 0.21 0.12 -0.04 1.90 2.21 2cybB1 ARG 193 HB3 0.00 -0.08 0.08 -0.04 1.80 1.77 2cybB1 ARG 193 HG2 0.01 -0.08 0.05 -0.04 1.67 1.61 2cybB1 ARG 193 HG3 0.01 0.15 0.11 -0.04 1.67 1.91 2cybB1 ARG 193 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 2cybB1 ARG 193 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 2cybB1 LEU 194 H 0.01 0.39 -0.45 -0.55 8.37 7.78 2cybB1 LEU 194 HA -0.06 0.12 0.78 -0.75 4.35 4.44 2cybB1 LEU 194 HB2 0.12 0.11 0.10 -0.04 1.64 1.93 2cybB1 LEU 194 HB3 -0.04 -0.08 0.12 -0.04 1.64 1.60 2cybB1 LEU 194 HG 0.02 -0.03 -0.04 -0.04 1.64 1.55 2cybB1 LEU 194 HD13 0.04 0.01 -0.27 -0.04 0.93 0.67 2cybB1 LEU 194 HD23 0.12 -0.03 -0.04 -0.04 0.89 0.89 2cybB1 GLY 195 H -0.08 0.42 -0.47 -0.55 8.43 7.75 2cybB1 GLY 195 HA2 -0.12 0.02 0.28 -0.51 4.01 3.69 2cybB1 GLY 195 HA3 -0.26 0.05 0.58 -0.51 4.01 3.87 2cybB1 TYR 196 H -0.03 0.53 -0.06 -0.55 8.29 8.17 2cybB1 TYR 196 HA -0.03 0.15 0.82 -0.75 4.56 4.75 2cybB1 TYR 196 HB2 -0.01 0.00 -0.11 -0.04 3.06 2.91 2cybB1 TYR 196 HB3 -0.02 -0.01 0.01 -0.04 2.98 2.92 2cybB1 TYR 196 HD2 -0.03 0.01 -0.04 -0.04 7.15 7.05 2cybB1 TYR 196 HE2 -0.04 -0.04 -0.06 -0.04 6.85 6.66 2cybB1 SER 197 H 0.12 0.09 0.05 -0.55 8.46 8.18 2cybB1 SER 197 HA 0.04 0.06 0.42 -0.75 4.49 4.25 2cybB1 SER 197 HB2 0.03 -0.02 0.05 -0.04 3.95 3.96 2cybB1 SER 197 HB3 0.02 0.04 -0.03 -0.04 3.93 3.91 2cybB1 SER 198 H 0.02 0.07 0.13 -0.55 8.46 8.13 2cybB1 SER 198 HA 0.03 0.17 0.61 -0.75 4.49 4.54 2cybB1 SER 198 HB2 0.02 0.06 0.15 -0.04 3.95 4.14 2cybB1 SER 198 HB3 0.01 -0.11 0.16 -0.04 3.93 3.95 2cybB1 PRO 199 HA -0.01 0.17 0.55 -0.51 4.44 4.64 2cybB1 PRO 199 HB2 -0.05 0.04 -0.16 -0.04 2.28 2.07 2cybB1 PRO 199 HB3 -0.03 0.09 -0.10 -0.04 2.02 1.93 2cybB1 PRO 199 HG2 -0.04 -0.04 -0.06 -0.04 2.03 1.85 2cybB1 PRO 199 HG3 -0.02 -0.04 -0.06 -0.04 2.03 1.87 2cybB1 PRO 199 HD2 0.02 0.02 0.05 -0.04 3.68 3.73 2cybB1 PRO 199 HD3 0.01 0.26 0.09 -0.04 3.65 3.96 2cybB1 VAL 200 H -0.01 0.62 0.37 -0.55 8.24 8.67 2cybB1 VAL 200 HA -0.03 0.14 0.75 -0.75 4.13 4.24 2cybB1 VAL 200 HB 0.01 0.02 0.13 -0.04 2.12 2.24 2cybB1 VAL 200 HG13 -0.03 -0.04 -0.20 -0.04 0.97 0.66 2cybB1 VAL 200 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.89 2cybB1 CYS 201 H -0.10 0.57 0.30 -0.55 8.50 8.72 2cybB1 CYS 201 HA -0.23 0.30 1.03 -0.75 4.58 4.93 2cybB1 CYS 201 HB2 -0.17 -0.10 0.07 -0.04 2.97 2.73 2cybB1 CYS 201 HB3 -0.30 -0.03 -0.06 -0.04 2.97 2.54 2cybB1 LEU 202 H -0.22 0.77 0.30 -0.55 8.37 8.68 2cybB1 LEU 202 HA -0.21 0.16 1.01 -0.75 4.35 4.56 2cybB1 LEU 202 HB2 -0.14 -0.03 -0.14 -0.04 1.64 1.29 2cybB1 LEU 202 HB3 -0.13 -0.02 0.08 -0.04 1.64 1.53 2cybB1 LEU 202 HG -0.09 0.01 0.01 -0.04 1.64 1.53 2cybB1 LEU 202 HD13 -0.12 0.06 -0.14 -0.04 0.93 0.69 2cybB1 LEU 202 HD23 -0.07 -0.01 -0.36 -0.04 0.89 0.41 2cybB1 HIS 203 H -0.12 0.67 0.28 -0.55 8.41 8.69 2cybB1 HIS 203 HA -0.01 0.46 1.10 -0.75 4.63 5.43 2cybB1 HIS 203 HB2 -0.00 -0.08 0.09 -0.04 3.26 3.24 2cybB1 HIS 203 HB3 -0.02 -0.07 -0.08 -0.04 3.20 2.99 2cybB1 HIS 203 HD2 0.12 0.13 -0.31 -0.04 6.97 6.87 2cybB1 HIS 203 HE1 0.09 0.02 -0.12 -0.04 7.75 7.71 2cybB1 THR 204 H 0.03 0.47 0.33 -0.55 8.28 8.56 2cybB1 THR 204 HA -0.04 0.20 0.90 -0.75 4.39 4.70 2cybB1 THR 204 HB -0.14 0.12 0.08 -0.04 4.32 4.34 2cybB1 THR 204 HG23 -0.07 0.05 -0.10 -0.04 1.22 1.06 2cybB1 PRO 205 HA -0.05 -0.01 0.56 -0.51 4.44 4.43 2cybB1 PRO 205 HB2 -0.07 0.08 -0.02 -0.04 2.28 2.22 2cybB1 PRO 205 HB3 -0.02 0.03 0.09 -0.04 2.02 2.07 2cybB1 PRO 205 HG2 -0.50 -0.01 -0.00 -0.04 2.03 1.47 2cybB1 PRO 205 HG3 -0.07 0.08 0.02 -0.04 2.03 2.02 2cybB1 PRO 205 HD2 -0.20 0.24 0.31 -0.04 3.68 3.99 2cybB1 PRO 205 HD3 -0.05 0.14 0.19 -0.04 3.65 3.89 2cybB1 ILE 206 H -0.05 0.13 0.17 -0.55 8.25 7.95 2cybB1 ILE 206 HA -0.07 0.07 0.71 -0.75 4.18 4.14 2cybB1 ILE 206 HB -0.04 0.01 0.13 -0.04 1.89 1.95 2cybB1 ILE 206 HG12 -0.05 -0.05 0.10 -0.04 1.49 1.44 2cybB1 ILE 206 HG13 -0.05 0.06 0.04 -0.04 1.21 1.23 2cybB1 ILE 206 HG23 -0.04 0.03 -0.08 -0.04 0.93 0.80 2cybB1 ILE 206 HD13 -0.07 -0.03 0.01 -0.04 0.88 0.75 2cybB1 LEU 207 H -0.06 0.11 0.13 -0.55 8.37 8.01 2cybB1 LEU 207 HA -0.03 0.06 0.46 -0.75 4.35 4.08 2cybB1 LEU 207 HB2 -0.06 0.06 0.06 -0.04 1.64 1.67 2cybB1 LEU 207 HB3 0.01 -0.13 0.08 -0.04 1.64 1.56 2cybB1 LEU 207 HG 0.08 0.27 -0.15 -0.04 1.64 1.80 2cybB1 LEU 207 HD13 0.12 0.00 -0.07 -0.04 0.93 0.94 2cybB1 LEU 207 HD23 0.17 -0.02 -0.18 -0.04 0.89 0.82 2cybB1 VAL 208 H 0.04 0.11 0.14 -0.55 8.24 7.98 2cybB1 VAL 208 HA 0.01 -0.00 0.41 -0.75 4.13 3.79 2cybB1 VAL 208 HB 0.04 0.04 -0.17 -0.04 2.12 1.99 2cybB1 VAL 208 HG13 0.03 0.00 0.01 -0.04 0.97 0.98 2cybB1 VAL 208 HG23 0.09 0.06 -0.03 -0.04 0.95 1.03 2cybB1 GLY 209 H 0.02 0.66 0.19 -0.55 8.43 8.75 2cybB1 GLY 209 HA2 0.05 0.06 0.55 -0.51 4.01 4.16 2cybB1 GLY 209 HA3 0.04 0.00 0.38 -0.51 4.01 3.92 2cybB1 LEU 210 H 0.06 0.56 0.14 -0.55 8.37 8.57 2cybB1 LEU 210 HA 0.07 0.13 0.33 -0.75 4.35 4.13 2cybB1 LEU 210 HB2 0.02 -0.05 -0.07 -0.04 1.64 1.50 2cybB1 LEU 210 HB3 0.04 0.11 0.02 -0.04 1.64 1.77 2cybB1 LEU 210 HG 0.05 -0.06 -0.15 -0.04 1.64 1.44 2cybB1 LEU 210 HD13 -0.01 0.03 -0.24 -0.04 0.93 0.67 2cybB1 LEU 210 HD23 0.05 0.02 -0.10 -0.04 0.89 0.82 2cybB1 ASP 211 H 0.03 0.04 -0.30 -0.55 8.40 7.62 2cybB1 ASP 211 HA 0.07 0.17 0.81 -0.75 4.63 4.92 2cybB1 ASP 211 HB2 -0.04 0.07 0.15 -0.04 2.71 2.85 2cybB1 ASP 211 HB3 0.01 0.05 0.03 -0.04 2.70 2.74 2cybB1 GLY 212 H 0.07 0.49 -0.38 -0.55 8.43 8.07 2cybB1 GLY 212 HA2 0.13 0.13 0.32 -0.51 4.01 4.08 2cybB1 GLY 212 HA3 -0.14 0.11 0.55 -0.51 4.01 4.03 2cybB1 GLN 213 H -0.03 -0.09 -0.41 -0.55 8.47 7.39 2cybB1 GLN 213 HA -0.04 0.25 0.86 -0.75 4.36 4.69 2cybB1 GLN 213 HB2 -0.03 -0.02 -0.05 -0.04 2.15 2.00 2cybB1 GLN 213 HB3 -0.04 -0.05 0.12 -0.04 2.02 2.01 2cybB1 GLN 213 HG2 -0.10 0.10 -0.22 -0.04 2.40 2.13 2cybB1 GLN 213 HG3 -0.11 0.10 -0.29 -0.04 2.39 2.05 2cybB1 GLN 213 HE21 -0.06 -0.02 -0.01 -0.04 6.97 6.84 2cybB1 GLN 213 HE22 -0.12 0.11 -0.02 -0.04 7.69 7.62 2cybB1 LYS 214 H -0.02 0.15 0.12 -0.55 8.42 8.11 2cybB1 LYS 214 HA -0.02 0.03 0.42 -0.75 4.32 3.99 2cybB1 LYS 214 HB2 -0.02 0.02 0.14 -0.04 1.87 1.96 2cybB1 LYS 214 HB3 -0.02 -0.03 0.09 -0.04 1.79 1.80 2cybB1 LYS 214 HG2 -0.03 0.25 -0.17 -0.04 1.46 1.47 2cybB1 LYS 214 HG3 -0.03 -0.04 0.06 -0.04 1.46 1.42 2cybB1 LYS 214 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.63 2cybB1 LYS 214 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2cybB1 LYS 214 HE2 -0.03 0.04 0.02 -0.04 2.99 2.97 2cybB1 LYS 214 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 2cybB1 MET 215 H -0.04 0.16 0.21 -0.55 8.47 8.26 2cybB1 MET 215 HA 0.02 0.01 0.44 -0.75 4.52 4.24 2cybB1 MET 215 HB2 -0.14 0.02 0.13 -0.04 2.15 2.12 2cybB1 MET 215 HB3 -0.26 -0.06 -0.09 -0.04 2.03 1.59 2cybB1 MET 215 HG2 0.01 0.07 0.04 -0.04 2.63 2.71 2cybB1 MET 215 HG3 -0.04 0.14 -0.07 -0.04 2.56 2.55 2cybB1 MET 215 HE3 -1.17 -0.02 -0.11 -0.04 2.10 0.77 2cybB1 SER 216 H 0.10 0.11 0.19 -0.55 8.46 8.32 2cybB1 SER 216 HA -0.01 0.21 0.73 -0.75 4.49 4.66 2cybB1 SER 216 HB2 0.02 -0.06 0.09 -0.04 3.95 3.96 2cybB1 SER 216 HB3 0.01 0.24 -0.14 -0.04 3.93 3.99 2cybB1 SER 217 H 0.03 0.27 0.13 -0.55 8.46 8.34 2cybB1 SER 217 HA 0.32 0.07 0.40 -0.75 4.49 4.52 2cybB1 SER 217 HB2 0.09 0.07 0.04 -0.04 3.95 4.11 2cybB1 SER 217 HB3 0.05 0.02 0.09 -0.04 3.93 4.05 2cybB1 SER 218 H 0.05 0.02 -0.23 -0.55 8.46 7.75 2cybB1 SER 218 HA 0.03 0.13 0.38 -0.75 4.49 4.27 2cybB1 SER 218 HB2 0.02 0.00 0.07 -0.04 3.95 4.00 2cybB1 SER 218 HB3 0.02 -0.06 0.03 -0.04 3.93 3.88 2cybB1 LYS 219 H 0.06 0.00 -0.25 -0.55 8.42 7.67 2cybB1 LYS 219 HA 0.01 0.19 0.57 -0.75 4.32 4.33 2cybB1 LYS 219 HB2 0.05 -0.09 0.16 -0.04 1.87 1.94 2cybB1 LYS 219 HB3 0.01 0.01 -0.04 -0.04 1.79 1.73 2cybB1 LYS 219 HG2 0.00 0.07 -0.02 -0.04 1.46 1.48 2cybB1 LYS 219 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.36 2cybB1 LYS 219 HD2 0.01 0.01 -0.01 -0.04 1.69 1.67 2cybB1 LYS 219 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.63 2cybB1 LYS 219 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 2cybB1 LYS 219 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2cybB1 GLY 220 H 0.11 0.45 0.02 -0.55 8.43 8.47 2cybB1 GLY 220 HA2 -0.33 -0.02 0.29 -0.51 4.01 3.44 2cybB1 GLY 220 HA3 -0.16 0.18 0.54 -0.51 4.01 4.06 2cybB1 ASN 221 H 0.07 0.04 -0.10 -0.55 8.53 7.99 2cybB1 ASN 221 HA -0.04 0.27 0.52 -0.75 4.76 4.75 2cybB1 ASN 221 HB2 0.03 -0.23 0.16 -0.04 2.88 2.80 2cybB1 ASN 221 HB3 0.01 0.14 -0.00 -0.04 2.79 2.90 2cybB1 ASN 221 HD21 0.02 0.49 -0.27 -0.04 7.03 7.24 2cybB1 ASN 221 HD22 0.02 -0.13 -0.10 -0.04 7.74 7.49 2cybB1 TYR 222 H -0.37 0.72 -0.30 -0.55 8.29 7.79 2cybB1 TYR 222 HA -0.03 0.07 0.55 -0.75 4.56 4.40 2cybB1 TYR 222 HB2 -0.14 -0.04 0.01 -0.04 3.06 2.84 2cybB1 TYR 222 HB3 -0.13 0.07 -0.21 -0.04 2.98 2.67 2cybB1 TYR 222 HD2 -0.03 -0.06 -0.50 -0.04 7.15 6.52 2cybB1 TYR 222 HE2 0.03 0.02 -0.22 -0.04 6.85 6.64 2cybB1 ILE 223 H 0.13 0.12 0.14 -0.55 8.25 8.10 2cybB1 ILE 223 HA -0.01 0.22 0.91 -0.75 4.18 4.54 2cybB1 ILE 223 HB 0.04 -0.08 0.13 -0.04 1.89 1.95 2cybB1 ILE 223 HG12 -0.00 0.07 -0.03 -0.04 1.49 1.49 2cybB1 ILE 223 HG13 0.01 -0.10 -0.20 -0.04 1.21 0.88 2cybB1 ILE 223 HG23 0.03 0.02 -0.16 -0.04 0.93 0.78 2cybB1 ILE 223 HD13 0.01 0.02 -0.05 -0.04 0.88 0.82 2cybB1 SER 224 H 0.06 0.21 0.17 -0.55 8.46 8.35 2cybB1 SER 224 HA 0.24 0.15 0.83 -0.75 4.49 4.97 2cybB1 SER 224 HB2 0.30 0.02 -0.04 -0.04 3.95 4.18 2cybB1 SER 224 HB3 0.09 0.04 0.09 -0.04 3.93 4.11 2cybB1 VAL 225 H 0.06 0.66 0.31 -0.55 8.24 8.73 2cybB1 VAL 225 HA 0.03 0.10 0.32 -0.75 4.13 3.83 2cybB1 VAL 225 HB -0.02 0.09 0.04 -0.04 2.12 2.18 2cybB1 VAL 225 HG13 -0.03 0.02 -0.10 -0.04 0.97 0.81 2cybB1 VAL 225 HG23 -0.05 0.03 0.01 -0.04 0.95 0.90 2cybB1 ARG 226 H 0.06 -0.06 -0.35 -0.55 8.46 7.56 2cybB1 ARG 226 HA 0.03 0.25 0.66 -0.75 4.34 4.53 2cybB1 ARG 226 HB2 0.05 -0.07 0.01 -0.04 1.90 1.85 2cybB1 ARG 226 HB3 0.03 0.02 0.09 -0.04 1.80 1.90 2cybB1 ARG 226 HG2 0.11 -0.09 -0.01 -0.04 1.67 1.64 2cybB1 ARG 226 HG3 0.09 0.02 0.01 -0.04 1.67 1.75 2cybB1 ARG 226 HD2 0.05 0.04 -0.01 -0.04 3.22 3.27 2cybB1 ARG 226 HD3 0.05 0.02 -0.30 -0.04 3.22 2.95 2cybB1 ASP 227 H 0.03 0.36 -0.31 -0.55 8.40 7.94 2cybB1 ASP 227 HA 0.01 0.04 0.46 -0.75 4.63 4.38 2cybB1 ASP 227 HB2 0.01 0.12 0.13 -0.04 2.71 2.93 2cybB1 ASP 227 HB3 -0.00 -0.02 -0.05 -0.04 2.70 2.59 2cybB1 PRO 228 HA 0.01 0.22 0.47 -0.51 4.44 4.63 2cybB1 PRO 228 HB2 0.00 -0.07 0.10 -0.04 2.28 2.26 2cybB1 PRO 228 HB3 0.00 0.12 0.15 -0.04 2.02 2.25 2cybB1 PRO 228 HG2 -0.00 -0.21 0.08 -0.04 2.03 1.85 2cybB1 PRO 228 HG3 -0.00 0.09 0.10 -0.04 2.03 2.18 2cybB1 PRO 228 HD2 -0.00 0.01 0.25 -0.04 3.68 3.89 2cybB1 PRO 228 HD3 0.00 0.29 0.26 -0.04 3.65 4.16 2cybB1 PRO 229 HA 0.01 0.11 0.43 -0.51 4.44 4.47 2cybB1 PRO 229 HB2 0.00 -0.02 0.10 -0.04 2.28 2.33 2cybB1 PRO 229 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 2cybB1 PRO 229 HG2 0.01 0.07 0.11 -0.04 2.03 2.17 2cybB1 PRO 229 HG3 0.01 0.12 0.12 -0.04 2.03 2.24 2cybB1 PRO 229 HD2 0.00 0.06 0.21 -0.04 3.68 3.92 2cybB1 PRO 229 HD3 0.01 0.21 0.24 -0.04 3.65 4.07 2cybB1 GLU 230 H 0.00 0.17 -0.11 -0.55 8.60 8.11 2cybB1 GLU 230 HA 0.00 0.10 0.41 -0.75 4.29 4.04 2cybB1 GLU 230 HB2 -0.00 0.04 0.07 -0.04 2.09 2.16 2cybB1 GLU 230 HB3 -0.00 0.03 0.09 -0.04 1.99 2.06 2cybB1 GLU 230 HG2 -0.00 0.04 -0.27 -0.04 2.34 2.07 2cybB1 GLU 230 HG3 -0.00 0.04 -0.05 -0.04 2.34 2.29 2cybB1 GLU 231 H -0.00 0.23 -0.38 -0.55 8.60 7.90 2cybB1 GLU 231 HA -0.01 0.08 0.53 -0.75 4.29 4.14 2cybB1 GLU 231 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 2cybB1 GLU 231 HB3 -0.01 0.16 0.08 -0.04 1.99 2.18 2cybB1 GLU 231 HG2 -0.03 0.00 0.03 -0.04 2.34 2.30 2cybB1 GLU 231 HG3 -0.03 -0.01 -0.13 -0.04 2.34 2.13 2cybB1 VAL 232 H 0.00 0.53 -0.12 -0.55 8.24 8.11 2cybB1 VAL 232 HA -0.00 0.00 0.43 -0.75 4.13 3.81 2cybB1 VAL 232 HB 0.01 0.13 0.12 -0.04 2.12 2.34 2cybB1 VAL 232 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.78 2cybB1 VAL 232 HG23 0.01 0.02 -0.10 -0.04 0.95 0.84 2cybB1 GLU 233 H 0.00 0.55 -0.14 -0.55 8.60 8.47 2cybB1 GLU 233 HA 0.01 0.02 0.39 -0.75 4.29 3.96 2cybB1 GLU 233 HB2 0.00 0.07 0.12 -0.04 2.09 2.24 2cybB1 GLU 233 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 2cybB1 GLU 233 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.26 2cybB1 GLU 233 HG3 0.01 0.26 0.07 -0.04 2.34 2.63 2cybB1 ARG 234 H -0.00 0.45 -0.26 -0.55 8.46 8.10 2cybB1 ARG 234 HA 0.00 0.01 0.40 -0.75 4.34 4.00 2cybB1 ARG 234 HB2 -0.00 0.06 0.16 -0.04 1.90 2.07 2cybB1 ARG 234 HB3 -0.01 0.05 0.19 -0.04 1.80 1.99 2cybB1 ARG 234 HG2 -0.01 0.00 -0.20 -0.04 1.67 1.43 2cybB1 ARG 234 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.63 2cybB1 ARG 234 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.14 2cybB1 ARG 234 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2cybB1 LYS 235 H -0.01 0.66 -0.11 -0.55 8.42 8.41 2cybB1 LYS 235 HA -0.01 0.03 0.42 -0.75 4.32 4.00 2cybB1 LYS 235 HB2 -0.01 0.08 0.14 -0.04 1.87 2.04 2cybB1 LYS 235 HB3 -0.02 -0.10 -0.06 -0.04 1.79 1.58 2cybB1 LYS 235 HG2 -0.05 -0.01 0.04 -0.04 1.46 1.40 2cybB1 LYS 235 HG3 -0.04 0.06 0.07 -0.04 1.46 1.51 2cybB1 LYS 235 HD2 -0.05 -0.07 -0.03 -0.04 1.69 1.49 2cybB1 LYS 235 HD3 -0.09 -0.02 -0.05 -0.04 1.68 1.48 2cybB1 LYS 235 HE2 -0.15 0.11 0.11 -0.04 2.99 3.03 2cybB1 LYS 235 HE3 -0.09 -0.06 0.04 -0.04 2.99 2.84 2cybB1 ILE 236 H 0.01 0.58 -0.19 -0.55 8.25 8.09 2cybB1 ILE 236 HA 0.02 0.01 0.44 -0.75 4.18 3.89 2cybB1 ILE 236 HB 0.02 0.08 0.13 -0.04 1.89 2.07 2cybB1 ILE 236 HG12 0.01 0.14 0.03 -0.04 1.49 1.64 2cybB1 ILE 236 HG13 0.02 -0.06 -0.07 -0.04 1.21 1.06 2cybB1 ILE 236 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.81 2cybB1 ILE 236 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.76 2cybB1 ARG 237 H 0.01 0.60 -0.10 -0.55 8.46 8.42 2cybB1 ARG 237 HA 0.02 -0.03 0.35 -0.75 4.34 3.94 2cybB1 ARG 237 HB2 0.02 -0.03 0.10 -0.04 1.90 1.95 2cybB1 ARG 237 HB3 0.01 0.09 0.16 -0.04 1.80 2.03 2cybB1 ARG 237 HG2 0.02 0.02 -0.21 -0.04 1.67 1.45 2cybB1 ARG 237 HG3 0.02 -0.04 0.02 -0.04 1.67 1.63 2cybB1 ARG 237 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 2cybB1 ARG 237 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.15 2cybB1 LYS 238 H 0.02 0.39 -0.29 -0.55 8.42 7.98 2cybB1 LYS 238 HA 0.03 0.04 0.51 -0.75 4.32 4.14 2cybB1 LYS 238 HB2 0.01 -0.06 0.06 -0.04 1.87 1.84 2cybB1 LYS 238 HB3 0.01 0.11 0.08 -0.04 1.79 1.95 2cybB1 LYS 238 HG2 0.02 -0.01 -0.09 -0.04 1.46 1.34 2cybB1 LYS 238 HG3 0.02 -0.05 0.06 -0.04 1.46 1.45 2cybB1 LYS 238 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2cybB1 LYS 238 HD3 -0.00 -0.00 -0.06 -0.04 1.68 1.58 2cybB1 LYS 238 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2cybB1 LYS 238 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 2cybB1 ALA 239 H 0.03 0.25 -0.52 -0.55 8.40 7.62 2cybB1 ALA 239 HA 0.07 -0.03 0.38 -0.75 4.34 4.01 2cybB1 ALA 239 HB3 0.05 0.04 0.11 -0.04 1.41 1.56 2cybB1 TYR 240 H 0.19 0.57 0.41 -0.55 8.29 8.91 2cybB1 TYR 240 HA 0.03 -0.00 0.44 -0.75 4.56 4.27 2cybB1 TYR 240 HB2 0.02 -0.00 0.05 -0.04 3.06 3.08 2cybB1 TYR 240 HB3 0.02 -0.04 -0.05 -0.04 2.98 2.87 2cybB1 TYR 240 HD2 0.03 -0.01 0.00 -0.04 7.15 7.13 2cybB1 TYR 240 HE2 0.03 0.02 0.01 -0.04 6.85 6.86 2cybB1 CYS 241 H -0.16 0.13 0.04 -0.55 8.50 7.96 2cybB1 CYS 241 HA -0.19 0.00 0.49 -0.75 4.58 4.13 2cybB1 CYS 241 HB2 -0.01 0.12 -0.22 -0.04 2.97 2.82 2cybB1 CYS 241 HB3 0.02 0.03 0.12 -0.04 2.97 3.09 2cybB1 PRO 242 HA -0.09 -0.02 0.51 -0.51 4.44 4.32 2cybB1 PRO 242 HB2 -0.04 0.07 0.02 -0.04 2.28 2.28 2cybB1 PRO 242 HB3 -0.18 0.01 0.11 -0.04 2.02 1.91 2cybB1 PRO 242 HG2 -0.13 0.11 0.07 -0.04 2.03 2.04 2cybB1 PRO 242 HG3 -0.32 0.08 -0.00 -0.04 2.03 1.74 2cybB1 PRO 242 HD2 -0.58 0.08 0.01 -0.04 3.68 3.15 2cybB1 PRO 242 HD3 -2.09 0.09 0.03 -0.04 3.65 1.63 2cybB1 ALA 243 H -0.04 0.08 0.27 -0.55 8.40 8.17 2cybB1 ALA 243 HA -0.22 0.02 0.47 -0.75 4.34 3.86 2cybB1 ALA 243 HB3 -0.13 0.01 0.16 -0.04 1.41 1.41 2cybB1 GLY 244 H -0.81 0.16 0.19 -0.55 8.43 7.42 2cybB1 GLY 244 HA2 -0.28 0.23 0.35 -0.51 4.01 3.80 2cybB1 GLY 244 HA3 -0.13 0.06 0.42 -0.51 4.01 3.86 2cybB1 VAL 245 H 0.19 0.55 -0.53 -0.55 8.24 7.90 2cybB1 VAL 245 HA 0.09 0.08 0.91 -0.75 4.13 4.46 2cybB1 VAL 245 HB 0.05 0.07 0.01 -0.04 2.12 2.21 2cybB1 VAL 245 HG13 0.06 -0.03 -0.19 -0.04 0.97 0.77 2cybB1 VAL 245 HG23 0.04 0.04 -0.14 -0.04 0.95 0.85 2cybB1 VAL 246 H 0.09 0.11 0.13 -0.55 8.24 8.02 2cybB1 VAL 246 HA -0.01 0.20 0.82 -0.75 4.13 4.38 2cybB1 VAL 246 HB 0.07 -0.01 0.10 -0.04 2.12 2.24 2cybB1 VAL 246 HG13 0.11 -0.02 -0.16 -0.04 0.97 0.86 2cybB1 VAL 246 HG23 0.07 0.02 -0.11 -0.04 0.95 0.89 2cybB1 GLU 247 H 0.06 0.07 0.07 -0.55 8.60 8.26 2cybB1 GLU 247 HA 0.06 -0.00 0.40 -0.75 4.29 3.99 2cybB1 GLU 247 HB2 0.05 -0.01 0.12 -0.04 2.09 2.21 2cybB1 GLU 247 HB3 0.06 0.03 0.10 -0.04 1.99 2.14 2cybB1 GLU 247 HG2 0.06 0.05 -0.27 -0.04 2.34 2.14 2cybB1 GLU 247 HG3 0.05 -0.03 0.01 -0.04 2.34 2.33 2cybB1 GLU 248 H 0.06 0.11 0.18 -0.55 8.60 8.41 2cybB1 GLU 248 HA 0.08 -0.02 0.28 -0.75 4.29 3.88 2cybB1 GLU 248 HB2 0.09 0.17 -0.05 -0.04 2.09 2.26 2cybB1 GLU 248 HB3 0.09 0.00 0.21 -0.04 1.99 2.25 2cybB1 GLU 248 HG2 0.07 -0.01 0.05 -0.04 2.34 2.40 2cybB1 GLU 248 HG3 0.06 -0.04 -0.14 -0.04 2.34 2.18 2cybB1 ASN 249 H 0.03 0.39 -0.36 -0.55 8.53 8.04 2cybB1 ASN 249 HA -0.02 0.17 0.49 -0.75 4.76 4.64 2cybB1 ASN 249 HB2 -0.06 0.21 -0.08 -0.04 2.88 2.90 2cybB1 ASN 249 HB3 -0.10 -0.04 0.19 -0.04 2.79 2.80 2cybB1 ASN 249 HD21 -0.19 -0.10 -0.10 -0.04 7.03 6.60 2cybB1 ASN 249 HD22 -0.06 0.62 0.08 -0.04 7.74 8.34 2cybB1 PRO 250 HA 0.08 0.01 0.29 -0.51 4.44 4.32 2cybB1 PRO 250 HB2 0.08 0.13 0.08 -0.04 2.28 2.53 2cybB1 PRO 250 HB3 0.09 -0.01 -0.05 -0.04 2.02 2.01 2cybB1 PRO 250 HG2 0.25 -0.00 0.02 -0.04 2.03 2.26 2cybB1 PRO 250 HG3 0.16 0.07 0.06 -0.04 2.03 2.27 2cybB1 PRO 250 HD2 0.04 0.27 0.14 -0.04 3.68 4.09 2cybB1 PRO 250 HD3 0.21 0.41 0.40 -0.04 3.65 4.63 2cybB1 ILE 251 H -0.03 0.28 -0.15 -0.55 8.25 7.80 2cybB1 ILE 251 HA 0.01 0.09 0.51 -0.75 4.18 4.03 2cybB1 ILE 251 HB -0.09 -0.01 0.03 -0.04 1.89 1.78 2cybB1 ILE 251 HG12 -0.00 0.18 -0.02 -0.04 1.49 1.60 2cybB1 ILE 251 HG13 0.00 0.10 -0.05 -0.04 1.21 1.22 2cybB1 ILE 251 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 2cybB1 ILE 251 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.78 2cybB1 LEU 252 H -0.16 0.18 -0.13 -0.55 8.37 7.72 2cybB1 LEU 252 HA -0.09 0.03 0.42 -0.75 4.35 3.96 2cybB1 LEU 252 HB2 -0.16 0.14 0.14 -0.04 1.64 1.72 2cybB1 LEU 252 HB3 0.09 -0.03 -0.02 -0.04 1.64 1.63 2cybB1 LEU 252 HG -0.87 0.00 -0.02 -0.04 1.64 0.72 2cybB1 LEU 252 HD13 -0.55 0.03 -0.02 -0.04 0.93 0.35 2cybB1 LEU 252 HD23 -0.37 -0.01 -0.07 -0.04 0.89 0.40 2cybB1 ASP 253 H -0.01 0.59 -0.31 -0.55 8.40 8.13 2cybB1 ASP 253 HA -0.25 0.00 0.40 -0.75 4.63 4.03 2cybB1 ASP 253 HB2 0.11 0.14 0.02 -0.04 2.71 2.94 2cybB1 ASP 253 HB3 0.30 -0.04 -0.06 -0.04 2.70 2.86 2cybB1 ILE 254 H 0.07 0.41 -0.28 -0.55 8.25 7.90 2cybB1 ILE 254 HA 0.43 0.03 0.44 -0.75 4.18 4.32 2cybB1 ILE 254 HB 0.06 0.14 0.15 -0.04 1.89 2.20 2cybB1 ILE 254 HG12 0.07 -0.09 0.02 -0.04 1.49 1.45 2cybB1 ILE 254 HG13 0.10 0.28 0.12 -0.04 1.21 1.67 2cybB1 ILE 254 HG23 0.07 -0.02 -0.08 -0.04 0.93 0.86 2cybB1 ILE 254 HD13 0.03 -0.03 -0.03 -0.04 0.88 0.81 2cybB1 ALA 255 H 0.01 0.42 -0.22 -0.55 8.40 8.06 2cybB1 ALA 255 HA -0.00 -0.02 0.43 -0.75 4.34 3.99 2cybB1 ALA 255 HB3 0.01 0.04 0.07 -0.04 1.41 1.48 2cybB1 LYS 256 H -0.18 0.59 -0.12 -0.55 8.42 8.15 2cybB1 LYS 256 HA -0.34 -0.05 0.36 -0.75 4.32 3.54 2cybB1 LYS 256 HB2 -1.81 -0.03 0.07 -0.04 1.87 0.06 2cybB1 LYS 256 HB3 -1.01 0.05 0.17 -0.04 1.79 0.96 2cybB1 LYS 256 HG2 -1.13 0.10 -0.29 -0.04 1.46 0.10 2cybB1 LYS 256 HG3 -1.31 -0.10 -0.01 -0.04 1.46 0.00 2cybB1 LYS 256 HD2 -1.34 -0.05 -0.05 -0.04 1.69 0.21 2cybB1 LYS 256 HD3 -1.34 0.01 -0.03 -0.04 1.68 0.28 2cybB1 LYS 256 HE2 -0.31 -0.02 -0.04 -0.04 2.99 2.58 2cybB1 LYS 256 HE3 -0.51 0.07 -0.04 -0.04 2.99 2.48 2cybB1 TYR 257 H -0.23 0.64 -0.04 -0.55 8.29 8.10 2cybB1 TYR 257 HA -0.20 0.19 0.71 -0.75 4.56 4.50 2cybB1 TYR 257 HB2 -0.37 0.02 0.07 -0.04 3.06 2.73 2cybB1 TYR 257 HB3 -0.44 -0.00 0.03 -0.04 2.98 2.53 2cybB1 TYR 257 HD2 -0.12 0.07 -0.01 -0.04 7.15 7.05 2cybB1 TYR 257 HE2 -0.10 -0.01 0.01 -0.04 6.85 6.71 2cybB1 HIS 258 H 0.11 0.38 -0.01 -0.55 8.41 8.34 2cybB1 HIS 258 HA 0.10 0.29 1.09 -0.75 4.63 5.36 2cybB1 HIS 258 HB2 0.11 0.04 0.11 -0.04 3.26 3.47 2cybB1 HIS 258 HB3 0.12 -0.01 0.00 -0.04 3.20 3.27 2cybB1 HIS 258 HD2 0.10 0.04 -0.17 -0.04 6.97 6.89 2cybB1 HIS 258 HE1 0.11 -0.05 -0.10 -0.04 7.75 7.66 2cybB1 ILE 259 H 0.14 0.37 0.17 -0.55 8.25 8.38 2cybB1 ILE 259 HA 0.35 0.13 0.59 -0.75 4.18 4.49 2cybB1 ILE 259 HB -0.05 -0.02 0.18 -0.04 1.89 1.96 2cybB1 ILE 259 HG12 0.10 0.01 -0.11 -0.04 1.49 1.45 2cybB1 ILE 259 HG13 0.13 0.04 -0.06 -0.04 1.21 1.28 2cybB1 ILE 259 HG23 -0.50 0.00 -0.12 -0.04 0.93 0.27 2cybB1 ILE 259 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 2cybB1 LEU 260 H 0.02 0.67 0.09 -0.55 8.37 8.61 2cybB1 LEU 260 HA 0.04 -0.02 0.15 -0.75 4.35 3.77 2cybB1 LEU 260 HB2 0.01 0.21 0.05 -0.04 1.64 1.87 2cybB1 LEU 260 HB3 0.04 -0.01 -0.19 -0.04 1.64 1.44 2cybB1 LEU 260 HG -0.00 -0.03 -0.17 -0.04 1.64 1.40 2cybB1 LEU 260 HD13 0.13 -0.05 -0.30 -0.04 0.93 0.66 2cybB1 LEU 260 HD23 0.04 0.00 -0.41 -0.04 0.89 0.48 2cybB1 PRO 261 HA 0.02 0.05 0.34 -0.51 4.44 4.34 2cybB1 PRO 261 HB2 0.03 0.08 -0.12 -0.04 2.28 2.22 2cybB1 PRO 261 HB3 0.01 0.04 -0.01 -0.04 2.02 2.01 2cybB1 PRO 261 HG2 -0.02 0.18 -0.09 -0.04 2.03 2.06 2cybB1 PRO 261 HG3 -0.02 -0.04 -0.02 -0.04 2.03 1.90 2cybB1 PRO 261 HD2 0.04 -0.05 -0.83 -0.04 3.68 2.81 2cybB1 PRO 261 HD3 -0.02 0.13 -0.13 -0.04 3.65 3.60 2cybB1 ARG 262 H 0.11 0.21 -0.49 -0.55 8.46 7.73 2cybB1 ARG 262 HA -0.03 0.12 0.58 -0.75 4.34 4.25 2cybB1 ARG 262 HB2 0.05 0.07 0.13 -0.04 1.90 2.12 2cybB1 ARG 262 HB3 0.09 -0.00 0.18 -0.04 1.80 2.02 2cybB1 ARG 262 HG2 -0.15 -0.06 0.02 -0.04 1.67 1.43 2cybB1 ARG 262 HG3 -0.43 -0.03 -0.10 -0.04 1.67 1.07 2cybB1 ARG 262 HD2 -0.09 0.01 0.07 -0.04 3.22 3.17 2cybB1 ARG 262 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 2cybB1 PHE 263 H 0.35 0.72 0.14 -0.55 8.34 9.00 2cybB1 PHE 263 HA 0.07 0.16 0.81 -0.75 4.62 4.90 2cybB1 PHE 263 HB2 0.00 0.12 0.14 -0.04 3.15 3.37 2cybB1 PHE 263 HB3 0.13 -0.07 0.17 -0.04 3.06 3.25 2cybB1 PHE 263 HD2 0.14 0.10 0.12 -0.04 7.28 7.59 2cybB1 PHE 263 HE2 0.14 -0.03 -0.01 -0.04 7.38 7.44 2cybB1 PHE 263 HZ 0.14 -0.02 0.03 -0.04 7.32 7.42 2cybB1 GLY 264 H 0.12 0.44 -0.23 -0.55 8.43 8.22 2cybB1 GLY 264 HA2 0.06 0.09 0.33 -0.51 4.01 3.98 2cybB1 GLY 264 HA3 0.07 0.03 0.42 -0.51 4.01 4.02 2cybB1 LYS 265 H 0.13 0.21 -0.69 -0.55 8.42 7.52 2cybB1 LYS 265 HA 0.05 0.15 0.60 -0.75 4.32 4.36 2cybB1 LYS 265 HB2 0.05 -0.11 -0.09 -0.04 1.87 1.68 2cybB1 LYS 265 HB3 0.06 0.09 -0.14 -0.04 1.79 1.75 2cybB1 LYS 265 HG2 0.12 0.26 -0.18 -0.04 1.46 1.62 2cybB1 LYS 265 HG3 0.12 -0.09 -0.21 -0.04 1.46 1.25 2cybB1 LYS 265 HD2 0.06 0.00 -0.12 -0.04 1.69 1.60 2cybB1 LYS 265 HD3 0.10 0.03 -0.07 -0.04 1.68 1.69 2cybB1 LYS 265 HE2 0.09 -0.05 -0.15 -0.04 2.99 2.84 2cybB1 LYS 265 HE3 0.05 -0.04 -0.17 -0.04 2.99 2.80 2cybB1 ILE 266 H 0.03 0.55 0.19 -0.55 8.25 8.47 2cybB1 ILE 266 HA -0.45 0.19 0.84 -0.75 4.18 4.00 2cybB1 ILE 266 HB -0.29 0.03 -0.22 -0.04 1.89 1.37 2cybB1 ILE 266 HG12 -0.13 0.02 -0.39 -0.04 1.49 0.95 2cybB1 ILE 266 HG13 -0.93 0.06 -0.03 -0.04 1.21 0.27 2cybB1 ILE 266 HG23 0.01 -0.01 -0.01 -0.04 0.93 0.87 2cybB1 ILE 266 HD13 -0.18 -0.03 -0.13 -0.04 0.88 0.50 2cybB1 VAL 267 H 0.20 0.21 0.08 -0.55 8.24 8.17 2cybB1 VAL 267 HA 0.09 0.21 0.88 -0.75 4.13 4.55 2cybB1 VAL 267 HB 0.19 -0.01 0.09 -0.04 2.12 2.35 2cybB1 VAL 267 HG13 0.05 -0.01 -0.29 -0.04 0.97 0.69 2cybB1 VAL 267 HG23 0.09 0.00 -0.10 -0.04 0.95 0.90 2cybB1 VAL 268 H 0.11 0.77 0.33 -0.55 8.24 8.90 2cybB1 VAL 268 HA 0.11 0.13 0.98 -0.75 4.13 4.59 2cybB1 VAL 268 HB 0.21 -0.00 0.12 -0.04 2.12 2.41 2cybB1 VAL 268 HG13 0.08 0.05 -0.25 -0.04 0.97 0.81 2cybB1 VAL 268 HG23 0.12 0.00 -0.19 -0.04 0.95 0.84 2cybB1 GLU 269 H 0.05 0.14 0.11 -0.55 8.60 8.35 2cybB1 GLU 269 HA 0.02 0.04 0.59 -0.75 4.29 4.19 2cybB1 GLU 269 HB2 0.02 -0.02 0.09 -0.04 2.09 2.13 2cybB1 GLU 269 HB3 0.01 0.03 -0.02 -0.04 1.99 1.98 2cybB1 GLU 269 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 2cybB1 GLU 269 HG3 0.02 0.00 -0.02 -0.04 2.34 2.30 2cybB1 ARG 270 H -0.00 0.27 0.13 -0.55 8.46 8.30 2cybB1 ARG 270 HA -0.02 0.03 0.65 -0.75 4.34 4.24 2cybB1 ARG 270 HB2 -0.03 0.28 -0.30 -0.04 1.90 1.81 2cybB1 ARG 270 HB3 -0.06 0.01 0.01 -0.04 1.80 1.72 2cybB1 ARG 270 HG2 -0.04 -0.10 -0.06 -0.04 1.67 1.43 2cybB1 ARG 270 HG3 0.01 -0.05 -0.71 -0.04 1.67 0.89 2cybB1 ARG 270 HD2 0.03 -0.13 -0.03 -0.04 3.22 3.05 2cybB1 ARG 270 HD3 -0.01 0.22 0.02 -0.04 3.22 3.42 2cybB1 ASP 271 H -0.03 0.06 0.06 -0.55 8.40 7.94 2cybB1 ASP 271 HA -0.01 0.06 0.59 -0.75 4.63 4.51 2cybB1 ASP 271 HB2 -0.01 0.00 0.09 -0.04 2.71 2.76 2cybB1 ASP 271 HB3 -0.01 -0.04 0.07 -0.04 2.70 2.68 2cybB1 ALA 272 H -0.01 0.05 0.60 -0.55 8.40 8.49 2cybB1 ALA 272 HA -0.02 0.28 4.07 -0.75 4.34 7.92 2cybB1 ALA 272 HB3 -0.01 0.00 -0.22 -0.04 1.41 1.14 2cybB1 GLY 276 HA2 -0.02 -0.07 0.13 -0.51 4.01 3.54 2cybB1 GLY 276 HA3 -0.03 -0.02 0.15 -0.51 4.01 3.60 2cybB1 ASP 277 H -0.02 0.07 0.11 -0.55 8.40 8.02 2cybB1 ASP 277 HA -0.01 0.06 0.61 -0.75 4.63 4.54 2cybB1 ASP 277 HB2 -0.01 -0.03 0.13 -0.04 2.71 2.76 2cybB1 ASP 277 HB3 -0.00 -0.01 -0.09 -0.04 2.70 2.56 2cybB1 VAL 278 H -0.01 0.54 0.33 -0.55 8.24 8.55 2cybB1 VAL 278 HA -0.12 0.18 1.01 -0.75 4.13 4.45 2cybB1 VAL 278 HB -0.10 -0.04 0.07 -0.04 2.12 2.02 2cybB1 VAL 278 HG13 -0.65 -0.02 -0.19 -0.04 0.97 0.07 2cybB1 VAL 278 HG23 -0.07 0.08 -0.15 -0.04 0.95 0.77 2cybB1 GLU 279 H -0.19 0.22 0.13 -0.55 8.60 8.21 2cybB1 GLU 279 HA -0.03 0.17 0.89 -0.75 4.29 4.57 2cybB1 GLU 279 HB2 -0.07 -0.01 0.09 -0.04 2.09 2.06 2cybB1 GLU 279 HB3 -0.03 0.03 -0.15 -0.04 1.99 1.80 2cybB1 GLU 279 HG2 0.03 0.00 -0.13 -0.04 2.34 2.20 2cybB1 GLU 279 HG3 -0.01 -0.02 -0.19 -0.04 2.34 2.08 2cybB1 TYR 280 H 0.13 0.67 0.23 -0.55 8.29 8.77 2cybB1 TYR 280 HA -0.02 0.12 0.94 -0.75 4.56 4.85 2cybB1 TYR 280 HB2 -0.04 0.06 0.13 -0.04 3.06 3.17 2cybB1 TYR 280 HB3 -0.04 -0.05 0.02 -0.04 2.98 2.87 2cybB1 TYR 280 HD2 -0.04 0.04 -0.13 -0.04 7.15 6.97 2cybB1 TYR 280 HE2 -0.02 0.05 -0.14 -0.04 6.85 6.70 2cybB1 ALA 281 H 0.07 0.10 0.19 -0.55 8.40 8.21 2cybB1 ALA 281 HA 0.06 0.32 0.88 -0.75 4.34 4.84 2cybB1 ALA 281 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 2cybB1 SER 282 H 0.10 0.03 0.09 -0.55 8.46 8.14 2cybB1 SER 282 HA 0.07 0.36 0.80 -0.75 4.49 4.96 2cybB1 SER 282 HB2 0.05 0.00 0.11 -0.04 3.95 4.07 2cybB1 SER 282 HB3 0.04 0.18 -0.15 -0.04 3.93 3.96 2cybB1 PHE 283 H 0.16 0.32 0.12 -0.55 8.34 8.38 2cybB1 PHE 283 HA -0.09 0.11 0.40 -0.75 4.62 4.28 2cybB1 PHE 283 HB2 -0.10 0.15 0.07 -0.04 3.15 3.23 2cybB1 PHE 283 HB3 -0.08 0.03 0.08 -0.04 3.06 3.04 2cybB1 PHE 283 HD2 -0.12 0.02 -0.13 -0.04 7.28 7.00 2cybB1 PHE 283 HE2 -0.15 0.06 -0.04 -0.04 7.38 7.20 2cybB1 PHE 283 HZ -0.17 0.02 -0.09 -0.04 7.32 7.04 2cybB1 GLU 284 H 0.06 0.13 -0.15 -0.55 8.60 8.09 2cybB1 GLU 284 HA -0.10 0.10 0.37 -0.75 4.29 3.91 2cybB1 GLU 284 HB2 0.02 -0.03 0.03 -0.04 2.09 2.07 2cybB1 GLU 284 HB3 -0.00 0.06 -0.02 -0.04 1.99 1.99 2cybB1 GLU 284 HG2 0.07 -0.04 0.05 -0.04 2.34 2.38 2cybB1 GLU 284 HG3 0.04 0.08 0.01 -0.04 2.34 2.42 2cybB1 GLU 285 H -0.00 0.09 -0.33 -0.55 8.60 7.82 2cybB1 GLU 285 HA 0.03 0.10 0.40 -0.75 4.29 4.06 2cybB1 GLU 285 HB2 0.19 0.03 0.14 -0.04 2.09 2.40 2cybB1 GLU 285 HB3 0.19 0.07 0.02 -0.04 1.99 2.22 2cybB1 GLU 285 HG2 0.04 0.07 0.02 -0.04 2.34 2.42 2cybB1 GLU 285 HG3 0.04 -0.08 0.03 -0.04 2.34 2.29 2cybB1 LEU 286 H -0.15 0.36 -0.16 -0.55 8.37 7.88 2cybB1 LEU 286 HA -0.90 0.05 0.37 -0.75 4.35 3.11 2cybB1 LEU 286 HB2 -0.44 0.03 0.07 -0.04 1.64 1.25 2cybB1 LEU 286 HB3 -0.58 0.08 0.14 -0.04 1.64 1.25 2cybB1 LEU 286 HG -0.45 -0.02 -0.20 -0.04 1.64 0.93 2cybB1 LEU 286 HD13 -0.88 0.00 -0.05 -0.04 0.93 -0.03 2cybB1 LEU 286 HD23 -0.15 0.01 -0.08 -0.04 0.89 0.62 2cybB1 ALA 287 H -0.62 0.76 -0.08 -0.55 8.40 7.91 2cybB1 ALA 287 HA -0.31 0.02 0.39 -0.75 4.34 3.68 2cybB1 ALA 287 HB3 -0.55 0.01 0.05 -0.04 1.41 0.88 2cybB1 GLU 288 H -0.13 0.50 -0.25 -0.55 8.60 8.18 2cybB1 GLU 288 HA -0.02 0.03 0.43 -0.75 4.29 3.97 2cybB1 GLU 288 HB2 -0.02 0.02 0.13 -0.04 2.09 2.18 2cybB1 GLU 288 HB3 -0.01 0.10 0.18 -0.04 1.99 2.23 2cybB1 GLU 288 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 2cybB1 GLU 288 HG3 0.01 -0.00 -0.22 -0.04 2.34 2.08 2cybB1 ASP 289 H -0.00 0.52 -0.18 -0.55 8.40 8.19 2cybB1 ASP 289 HA 0.04 0.02 0.45 -0.75 4.63 4.38 2cybB1 ASP 289 HB2 0.08 0.15 0.10 -0.04 2.71 3.01 2cybB1 ASP 289 HB3 0.12 -0.08 -0.11 -0.04 2.70 2.59 2cybB1 PHE 290 H 0.06 0.39 -0.30 -0.55 8.34 7.94 2cybB1 PHE 290 HA -0.04 0.14 0.52 -0.75 4.62 4.49 2cybB1 PHE 290 HB2 -0.16 0.05 0.06 -0.04 3.15 3.07 2cybB1 PHE 290 HB3 -0.12 0.06 0.05 -0.04 3.06 3.02 2cybB1 PHE 290 HD2 -0.06 0.00 -0.31 -0.04 7.28 6.87 2cybB1 PHE 290 HE2 -0.05 0.11 -0.11 -0.04 7.38 7.29 2cybB1 PHE 290 HZ -0.07 0.07 -0.23 -0.04 7.32 7.06 2cybB1 LYS 291 H 0.07 0.61 -0.05 -0.55 8.42 8.50 2cybB1 LYS 291 HA -0.01 0.12 0.45 -0.75 4.32 4.12 2cybB1 LYS 291 HB2 0.01 0.05 0.13 -0.04 1.87 2.01 2cybB1 LYS 291 HB3 0.01 -0.02 0.11 -0.04 1.79 1.85 2cybB1 LYS 291 HG2 0.10 -0.06 -0.01 -0.04 1.46 1.45 2cybB1 LYS 291 HG3 0.03 0.42 0.09 -0.04 1.46 1.97 2cybB1 LYS 291 HD2 0.02 -0.10 -0.02 -0.04 1.69 1.55 2cybB1 LYS 291 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 2cybB1 LYS 291 HE2 0.02 0.06 0.07 -0.04 2.99 3.10 2cybB1 LYS 291 HE3 0.05 -0.03 0.10 -0.04 2.99 3.07 2cybB1 SER 292 H -0.02 0.29 -0.31 -0.55 8.46 7.87 2cybB1 SER 292 HA -0.03 0.11 0.58 -0.75 4.49 4.40 2cybB1 SER 292 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 2cybB1 SER 292 HB3 -0.01 0.10 0.12 -0.04 3.93 4.11 2cybB1 GLY 293 H -0.10 0.32 -0.25 -0.55 8.43 7.84 2cybB1 GLY 293 HA2 -0.17 0.04 0.28 -0.51 4.01 3.65 2cybB1 GLY 293 HA3 -0.08 0.16 0.75 -0.51 4.01 4.33 2cybB1 GLN 294 H 0.00 0.13 -0.07 -0.55 8.47 7.99 2cybB1 GLN 294 HA 0.06 0.06 0.40 -0.75 4.36 4.13 2cybB1 GLN 294 HB2 0.03 -0.01 0.07 -0.04 2.15 2.19 2cybB1 GLN 294 HB3 0.05 -0.04 0.11 -0.04 2.02 2.10 2cybB1 GLN 294 HG2 0.04 -0.04 -0.03 -0.04 2.40 2.33 2cybB1 GLN 294 HG3 0.04 0.02 -0.05 -0.04 2.39 2.35 2cybB1 GLN 294 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 2cybB1 GLN 294 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2cybB1 LEU 295 H 0.03 0.42 -0.26 -0.55 8.37 8.02 2cybB1 LEU 295 HA 0.06 0.15 0.79 -0.75 4.35 4.59 2cybB1 LEU 295 HB2 0.09 -0.07 -0.25 -0.04 1.64 1.38 2cybB1 LEU 295 HB3 0.17 -0.04 -0.13 -0.04 1.64 1.60 2cybB1 LEU 295 HG 0.10 0.02 -0.09 -0.04 1.64 1.63 2cybB1 LEU 295 HD13 -0.05 0.00 -0.11 -0.04 0.93 0.73 2cybB1 LEU 295 HD23 0.10 0.01 -0.17 -0.04 0.89 0.79 2cybB1 HIS 296 H 0.03 0.16 0.06 -0.55 8.41 8.11 2cybB1 HIS 296 HA -0.10 0.24 0.62 -0.75 4.63 4.64 2cybB1 HIS 296 HB2 0.01 -0.14 0.12 -0.04 3.26 3.21 2cybB1 HIS 296 HB3 -0.02 -0.02 0.11 -0.04 3.20 3.23 2cybB1 HIS 296 HD2 -0.01 -0.06 0.03 -0.04 6.97 6.89 2cybB1 HIS 296 HE1 -0.03 0.07 0.01 -0.04 7.75 7.76 2cybB1 PRO 297 HA 0.32 0.05 0.38 -0.51 4.44 4.67 2cybB1 PRO 297 HB2 0.07 0.01 0.11 -0.04 2.28 2.43 2cybB1 PRO 297 HB3 0.15 0.15 0.11 -0.04 2.02 2.39 2cybB1 PRO 297 HG2 -0.02 0.05 0.16 -0.04 2.03 2.18 2cybB1 PRO 297 HG3 0.06 0.06 0.09 -0.04 2.03 2.20 2cybB1 PRO 297 HD2 -0.02 0.08 0.25 -0.04 3.68 3.94 2cybB1 PRO 297 HD3 -0.15 0.22 0.32 -0.04 3.65 4.00 2cybB1 LEU 298 H 0.10 0.13 -0.17 -0.55 8.37 7.89 2cybB1 LEU 298 HA 0.06 0.14 0.41 -0.75 4.35 4.20 2cybB1 LEU 298 HB2 0.05 0.06 0.10 -0.04 1.64 1.80 2cybB1 LEU 298 HB3 0.08 -0.04 0.07 -0.04 1.64 1.71 2cybB1 LEU 298 HG 0.04 -0.00 -0.27 -0.04 1.64 1.37 2cybB1 LEU 298 HD13 0.03 0.01 0.04 -0.04 0.93 0.97 2cybB1 LEU 298 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 2cybB1 ASP 299 H 0.09 0.11 -0.19 -0.55 8.40 7.87 2cybB1 ASP 299 HA 0.04 0.06 0.44 -0.75 4.63 4.42 2cybB1 ASP 299 HB2 0.04 0.04 0.11 -0.04 2.71 2.86 2cybB1 ASP 299 HB3 0.03 0.14 0.02 -0.04 2.70 2.85 2cybB1 LEU 300 H 0.10 0.47 -0.21 -0.55 8.37 8.19 2cybB1 LEU 300 HA 0.04 0.02 0.39 -0.75 4.35 4.04 2cybB1 LEU 300 HB2 0.09 0.01 -0.06 -0.04 1.64 1.64 2cybB1 LEU 300 HB3 0.11 0.11 0.05 -0.04 1.64 1.87 2cybB1 LEU 300 HG -0.03 -0.00 -0.34 -0.04 1.64 1.22 2cybB1 LEU 300 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.73 2cybB1 LEU 300 HD23 -0.23 -0.01 -0.16 -0.04 0.89 0.45 2cybB1 LYS 301 H 0.06 0.73 -0.10 -0.55 8.42 8.56 2cybB1 LYS 301 HA 0.03 -0.04 0.35 -0.75 4.32 3.90 2cybB1 LYS 301 HB2 0.04 0.09 0.16 -0.04 1.87 2.12 2cybB1 LYS 301 HB3 0.03 -0.05 -0.12 -0.04 1.79 1.61 2cybB1 LYS 301 HG2 0.03 -0.08 -0.01 -0.04 1.46 1.35 2cybB1 LYS 301 HG3 0.05 0.10 0.04 -0.04 1.46 1.60 2cybB1 LYS 301 HD2 0.04 -0.11 -0.05 -0.04 1.69 1.53 2cybB1 LYS 301 HD3 0.03 0.07 -0.06 -0.04 1.68 1.68 2cybB1 LYS 301 HE2 0.03 -0.05 -0.07 -0.04 2.99 2.86 2cybB1 LYS 301 HE3 0.04 -0.16 -0.06 -0.04 2.99 2.77 2cybB1 ILE 302 H 0.04 0.55 -0.16 -0.55 8.25 8.14 2cybB1 ILE 302 HA 0.03 0.01 0.42 -0.75 4.18 3.88 2cybB1 ILE 302 HB 0.03 0.13 0.17 -0.04 1.89 2.18 2cybB1 ILE 302 HG12 0.02 -0.05 0.03 -0.04 1.49 1.45 2cybB1 ILE 302 HG13 0.03 0.14 0.10 -0.04 1.21 1.44 2cybB1 ILE 302 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.81 2cybB1 ILE 302 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 2cybB1 ALA 303 H 0.05 0.47 -0.16 -0.55 8.40 8.22 2cybB1 ALA 303 HA 0.09 0.02 0.53 -0.75 4.34 4.23 2cybB1 ALA 303 HB3 0.11 0.02 0.15 -0.04 1.41 1.66 2cybB1 VAL 304 H 0.05 0.69 -0.04 -0.55 8.24 8.39 2cybB1 VAL 304 HA 0.07 -0.01 0.40 -0.75 4.13 3.83 2cybB1 VAL 304 HB 0.03 0.10 0.13 -0.04 2.12 2.33 2cybB1 VAL 304 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 2cybB1 VAL 304 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.91 2cybB1 ALA 305 H 0.04 0.69 -0.14 -0.55 8.40 8.44 2cybB1 ALA 305 HA 0.03 -0.02 0.36 -0.75 4.34 3.95 2cybB1 ALA 305 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 2cybB1 LYS 306 H 0.03 0.50 -0.22 -0.55 8.42 8.18 2cybB1 LYS 306 HA -0.04 -0.02 0.41 -0.75 4.32 3.92 2cybB1 LYS 306 HB2 -0.04 0.05 0.17 -0.04 1.87 2.00 2cybB1 LYS 306 HB3 -0.06 0.15 0.25 -0.04 1.79 2.09 2cybB1 LYS 306 HG2 -0.35 -0.00 -0.21 -0.04 1.46 0.86 2cybB1 LYS 306 HG3 -0.13 -0.06 0.04 -0.04 1.46 1.27 2cybB1 LYS 306 HD2 -0.09 -0.02 0.01 -0.04 1.69 1.55 2cybB1 LYS 306 HD3 -0.19 0.04 0.03 -0.04 1.68 1.51 2cybB1 LYS 306 HE2 -0.27 0.01 -0.02 -0.04 2.99 2.67 2cybB1 LYS 306 HE3 -0.12 -0.02 -0.01 -0.04 2.99 2.80 2cybB1 TYR 307 H 0.14 0.64 -0.02 -0.55 8.29 8.49 2cybB1 TYR 307 HA -0.19 0.04 0.50 -0.75 4.56 4.16 2cybB1 TYR 307 HB2 -0.15 0.06 0.14 -0.04 3.06 3.07 2cybB1 TYR 307 HB3 -0.39 -0.01 0.00 -0.04 2.98 2.54 2cybB1 TYR 307 HD2 -1.22 0.23 0.09 -0.04 7.15 6.20 2cybB1 TYR 307 HE2 -0.26 0.15 0.09 -0.04 6.85 6.78 2cybB1 LEU 308 H 0.10 0.65 -0.11 -0.55 8.37 8.47 2cybB1 LEU 308 HA 0.13 0.04 0.46 -0.75 4.35 4.23 2cybB1 LEU 308 HB2 0.06 0.06 0.10 -0.04 1.64 1.82 2cybB1 LEU 308 HB3 0.05 0.07 0.10 -0.04 1.64 1.82 2cybB1 LEU 308 HG 0.03 -0.02 -0.12 -0.04 1.64 1.50 2cybB1 LEU 308 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 2cybB1 LEU 308 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.78 2cybB1 ASN 309 H 0.04 0.61 -0.20 -0.55 8.53 8.43 2cybB1 ASN 309 HA 0.03 -0.00 0.45 -0.75 4.76 4.49 2cybB1 ASN 309 HB2 0.00 0.21 0.20 -0.04 2.88 3.25 2cybB1 ASN 309 HB3 0.01 -0.07 0.03 -0.04 2.79 2.72 2cybB1 ASN 309 HD21 0.01 0.04 0.06 -0.04 7.03 7.10 2cybB1 ASN 309 HD22 0.00 0.02 -0.05 -0.04 7.74 7.67 2cybB1 MET 310 H 0.04 0.44 -0.19 -0.55 8.47 8.21 2cybB1 MET 310 HA 0.05 -0.01 0.45 -0.75 4.52 4.25 2cybB1 MET 310 HB2 0.14 0.15 0.22 -0.04 2.15 2.62 2cybB1 MET 310 HB3 0.19 -0.01 0.01 -0.04 2.03 2.19 2cybB1 MET 310 HG2 -0.01 -0.06 0.06 -0.04 2.63 2.57 2cybB1 MET 310 HG3 -0.10 0.16 0.08 -0.04 2.56 2.66 2cybB1 MET 310 HE3 -0.75 0.00 -0.06 -0.04 2.10 1.25 2cybB1 LEU 311 H 0.21 0.51 -0.13 -0.55 8.37 8.41 2cybB1 LEU 311 HA 0.13 0.06 0.41 -0.75 4.35 4.19 2cybB1 LEU 311 HB2 0.16 0.08 0.21 -0.04 1.64 2.05 2cybB1 LEU 311 HB3 0.12 -0.03 0.01 -0.04 1.64 1.70 2cybB1 LEU 311 HG 0.59 0.10 0.07 -0.04 1.64 2.36 2cybB1 LEU 311 HD13 0.28 -0.02 -0.06 -0.04 0.93 1.09 2cybB1 LEU 311 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 2cybB1 LEU 312 H 0.07 0.66 -0.03 -0.55 8.37 8.53 2cybB1 LEU 312 HA 0.04 0.03 0.46 -0.75 4.35 4.13 2cybB1 LEU 312 HB2 0.04 0.01 0.10 -0.04 1.64 1.75 2cybB1 LEU 312 HB3 0.03 0.09 0.06 -0.04 1.64 1.78 2cybB1 LEU 312 HG 0.05 0.20 0.06 -0.04 1.64 1.91 2cybB1 LEU 312 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 2cybB1 LEU 312 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.78 2cybB1 GLU 313 H 0.04 0.71 -0.11 -0.55 8.60 8.69 2cybB1 GLU 313 HA 0.02 -0.02 0.47 -0.75 4.29 4.01 2cybB1 GLU 313 HB2 0.02 0.03 0.17 -0.04 2.09 2.27 2cybB1 GLU 313 HB3 0.03 0.08 0.18 -0.04 1.99 2.24 2cybB1 GLU 313 HG2 0.02 0.00 -0.07 -0.04 2.34 2.25 2cybB1 GLU 313 HG3 0.01 -0.06 0.07 -0.04 2.34 2.33 2cybB1 ASP 314 H 0.04 0.61 -0.13 -0.55 8.40 8.38 2cybB1 ASP 314 HA 0.02 -0.03 0.41 -0.75 4.63 4.28 2cybB1 ASP 314 HB2 0.04 0.01 0.15 -0.04 2.71 2.86 2cybB1 ASP 314 HB3 0.04 0.16 0.15 -0.04 2.70 3.00 2cybB1 ALA 315 H 0.03 0.44 -0.21 -0.55 8.40 8.11 2cybB1 ALA 315 HA 0.01 0.23 0.44 -0.75 4.34 4.26 2cybB1 ALA 315 HB3 0.01 0.01 0.03 -0.04 1.41 1.41 2cybB1 ARG 316 H 0.01 0.69 -0.07 -0.55 8.46 8.54 2cybB1 ARG 316 HA 0.00 -0.02 0.39 -0.75 4.34 3.96 2cybB1 ARG 316 HB2 0.01 0.10 0.18 -0.04 1.90 2.15 2cybB1 ARG 316 HB3 0.01 -0.10 0.04 -0.04 1.80 1.71 2cybB1 ARG 316 HG2 0.01 -0.10 0.02 -0.04 1.67 1.56 2cybB1 ARG 316 HG3 0.01 0.26 0.11 -0.04 1.67 2.01 2cybB1 ARG 316 HD2 0.01 -0.09 -0.00 -0.04 3.22 3.10 2cybB1 ARG 316 HD3 0.02 -0.06 0.00 -0.04 3.22 3.15 2cybB1 LYS 317 H 0.01 0.52 -0.29 -0.55 8.42 8.10 2cybB1 LYS 317 HA 0.01 -0.05 0.44 -0.75 4.32 3.96 2cybB1 LYS 317 HB2 0.01 -0.00 0.12 -0.04 1.87 1.96 2cybB1 LYS 317 HB3 0.01 0.19 0.17 -0.04 1.79 2.12 2cybB1 LYS 317 HG2 0.01 0.02 -0.17 -0.04 1.46 1.28 2cybB1 LYS 317 HG3 0.01 -0.08 0.05 -0.04 1.46 1.40 2cybB1 LYS 317 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 2cybB1 LYS 317 HD3 0.01 0.05 -0.00 -0.04 1.68 1.69 2cybB1 LYS 317 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2cybB1 LYS 317 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.91 2cybB1 ARG 318 H 0.00 0.54 -0.09 -0.55 8.46 8.36 2cybB1 ARG 318 HA 0.00 -0.01 0.48 -0.75 4.34 4.06 2cybB1 ARG 318 HB2 -0.00 0.13 0.22 -0.04 1.90 2.21 2cybB1 ARG 318 HB3 -0.00 -0.10 0.06 -0.04 1.80 1.73 2cybB1 ARG 318 HG2 0.01 -0.12 0.04 -0.04 1.67 1.56 2cybB1 ARG 318 HG3 0.01 0.27 0.13 -0.04 1.67 2.03 2cybB1 ARG 318 HD2 0.01 0.34 0.08 -0.04 3.22 3.61 2cybB1 ARG 318 HD3 0.01 -0.09 0.02 -0.04 3.22 3.12 2cybB1 LEU 319 H -0.01 0.47 -0.23 -0.55 8.37 8.06 2cybB1 LEU 319 HA -0.03 0.00 0.40 -0.75 4.35 3.97 2cybB1 LEU 319 HB2 -0.03 0.07 0.06 -0.04 1.64 1.70 2cybB1 LEU 319 HB3 -0.00 0.07 0.10 -0.04 1.64 1.77 2cybB1 LEU 319 HG 0.02 -0.01 -0.10 -0.04 1.64 1.51 2cybB1 LEU 319 HD13 -0.08 -0.00 -0.12 -0.04 0.93 0.68 2cybB1 LEU 319 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 2cybB1 GLY 320 H 0.00 0.37 -0.39 -0.55 8.43 7.86 2cybB1 GLY 320 HA2 0.00 0.08 0.13 -0.51 4.01 3.71 2cybB1 GLY 320 HA3 0.00 0.14 0.58 -0.51 4.01 4.22