============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 3 1.000 22.909 21.129 71.487 -99.200 -91.000 PHE 6 1.000 15.768 18.842 73.449 -99.200 -91.000 TRP 9 1.040 0.906 15.215 73.826 -99.200 -91.000 TRP6 9 1.020 3.189 14.768 74.250 -99.200 -91.000 HIS 27 0.900 12.807 37.776 76.036 -99.200 -91.000 PHE 30 1.000 14.276 29.310 76.475 -99.200 -91.000 PHE 38 1.000 2.682 26.450 66.496 -99.200 -91.000 PHE 55 1.000 27.396 25.457 65.435 -99.200 -91.000 TYR 70 0.840 9.793 25.132 78.308 -99.200 -91.000 TYR 83 0.840 19.601 25.248 49.829 -99.200 -91.000 PHE 86 1.000 15.015 27.478 56.311 -99.200 -91.000 TRP 91 1.040 3.677 26.637 61.719 -99.200 -91.000 TRP6 91 1.020 2.485 28.659 61.422 -99.200 -91.000 PHE 117 1.000 14.458 37.101 54.938 -99.200 -91.000 PHE 160 1.000 6.710 32.518 51.013 -99.200 -91.000 HIS 161 0.900 1.021 35.127 56.903 -99.200 -91.000 PHE 182 1.000 -6.116 45.725 80.795 -99.200 -91.000 TYR 183 0.840 -3.538 45.130 77.891 -99.200 -91.000 TRP 192 1.040 -5.209 49.482 56.345 -99.200 -91.000 TRP6 192 1.020 -6.218 48.115 54.695 -99.200 -91.000 HIS 195 0.900 7.724 46.299 60.945 -99.200 -91.000 PHE 203 1.000 -8.016 57.855 62.242 -99.200 -91.000 TRP 222 1.040 -4.017 61.077 70.561 -99.200 -91.000 TRP6 222 1.020 -4.644 58.820 70.228 -99.200 -91.000 PHE 227 1.000 -4.002 55.285 66.478 -99.200 -91.000 TRP 242 1.040 15.329 46.705 77.632 -99.200 -91.000 TRP6 242 1.020 15.106 45.877 79.837 -99.200 -91.000 TRP 270 1.040 -9.255 43.807 61.223 -99.200 -91.000 TRP6 270 1.020 -11.258 44.919 60.629 -99.200 -91.000 PHE 271 1.000 -5.030 37.123 61.414 -99.200 -91.000 TYR 276 0.840 1.208 37.164 45.471 -99.200 -91.000 TYR 282 0.840 -8.755 45.035 51.615 -99.200 -91.000 PHE 290 1.000 -0.450 48.122 51.405 -99.200 -91.000 TYR 302 0.840 -3.613 34.995 54.648 -99.200 -91.000 PHE 313 1.000 -6.099 61.066 58.031 -99.200 -91.000 TRP 315 1.040 -6.918 55.026 48.105 -99.200 -91.000 TRP6 315 1.020 -6.872 52.670 47.901 -99.200 -91.000 HIS 334 0.900 19.182 42.804 42.415 -99.200 -91.000 TYR 342 0.840 15.136 53.977 39.024 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 7mdhA1 ASP 23 HA 0.06 -0.12 0.21 -0.75 4.63 4.03 7mdhA1 ASP 23 HB2 0.03 0.03 0.06 -0.04 2.71 2.79 7mdhA1 ASP 23 HB3 0.04 -0.07 -0.07 -0.04 2.70 2.57 7mdhA1 CYS 24 H 0.08 0.17 0.18 -0.55 8.50 8.39 7mdhA1 CYS 24 HA 0.12 0.26 0.68 -0.75 4.58 4.89 7mdhA1 CYS 24 HB2 0.14 -0.03 -0.26 -0.04 2.97 2.78 7mdhA1 CYS 24 HB3 0.09 0.16 -0.23 -0.04 2.97 2.95 7mdhA1 PHE 25 H 0.31 0.31 0.18 -0.55 8.34 8.58 7mdhA1 PHE 25 HA 0.08 0.10 0.85 -0.75 4.62 4.89 7mdhA1 PHE 25 HB2 0.04 -0.04 -0.18 -0.04 3.15 2.93 7mdhA1 PHE 25 HB3 0.11 0.05 -0.06 -0.04 3.06 3.13 7mdhA1 PHE 25 HD2 0.11 0.01 -0.19 -0.04 7.28 7.17 7mdhA1 PHE 25 HE2 0.03 -0.01 -0.11 -0.04 7.38 7.25 7mdhA1 PHE 25 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 7mdhA1 GLY 26 H -0.66 0.12 0.11 -0.55 8.43 7.45 7mdhA1 GLY 26 HA2 -0.24 0.06 0.34 -0.51 4.01 3.67 7mdhA1 GLY 26 HA3 -0.11 0.01 0.38 -0.51 4.01 3.77 7mdhA1 VAL 27 H -0.09 0.13 0.19 -0.55 8.24 7.92 7mdhA1 VAL 27 HA -0.09 0.09 0.33 -0.75 4.13 3.70 7mdhA1 VAL 27 HB -0.19 0.06 0.10 -0.04 2.12 2.04 7mdhA1 VAL 27 HG13 -0.10 -0.01 0.06 -0.04 0.97 0.88 7mdhA1 VAL 27 HG23 -0.55 0.02 -0.05 -0.04 0.95 0.33 7mdhA1 PHE 28 H 0.07 0.41 -0.34 -0.55 8.34 7.92 7mdhA1 PHE 28 HA 0.05 0.17 0.51 -0.75 4.62 4.59 7mdhA1 PHE 28 HB2 0.11 0.08 0.24 -0.04 3.15 3.54 7mdhA1 PHE 28 HB3 0.06 -0.07 0.26 -0.04 3.06 3.26 7mdhA1 PHE 28 HD2 0.11 0.12 -0.11 -0.04 7.28 7.36 7mdhA1 PHE 28 HE2 0.05 0.20 -0.09 -0.04 7.38 7.50 7mdhA1 PHE 28 HZ 0.03 0.02 -0.20 -0.04 7.32 7.13 7mdhA1 CYS 29 H 0.06 0.47 -0.59 -0.55 8.50 7.89 7mdhA1 CYS 29 HA 0.08 0.10 0.56 -0.75 4.58 4.57 7mdhA1 CYS 29 HB2 0.01 0.09 0.10 -0.04 2.97 3.12 7mdhA1 CYS 29 HB3 0.02 -0.03 0.07 -0.04 2.97 2.99 7mdhA1 THR 30 H 0.07 0.40 -0.32 -0.55 8.28 7.88 7mdhA1 THR 30 HA 0.02 0.04 0.21 -0.75 4.39 3.91 7mdhA1 THR 30 HB -0.00 0.12 -0.19 -0.04 4.32 4.21 7mdhA1 THR 30 HG23 -0.01 0.05 -0.03 -0.04 1.22 1.19 7mdhA1 TRP 43 HA 0.01 0.00 0.33 -0.75 4.62 4.20 7mdhA1 TRP 43 HB2 0.01 -0.11 0.08 -0.04 3.23 3.17 7mdhA1 TRP 43 HB3 0.00 0.17 -0.02 -0.04 3.23 3.34 7mdhA1 TRP 43 HD1 0.01 -0.05 0.11 -0.04 7.22 7.25 7mdhA1 TRP 43 HE1 0.01 0.01 0.05 -0.04 10.20 10.23 7mdhA1 TRP 43 HE3 0.01 -0.01 0.15 -0.04 7.59 7.70 7mdhA1 TRP 43 HZ2 0.02 -0.04 -0.06 -0.04 7.44 7.32 7mdhA1 TRP 43 HZ3 0.02 -0.01 0.09 -0.04 7.13 7.19 7mdhA1 TRP 43 HH2 0.03 0.08 -0.02 -0.04 7.19 7.25 7mdhA1 LYS 44 H 0.10 0.49 0.28 -0.55 8.42 8.73 7mdhA1 LYS 44 HA 0.08 -0.01 0.55 -0.75 4.32 4.19 7mdhA1 LYS 44 HB2 0.00 0.09 0.15 -0.04 1.87 2.07 7mdhA1 LYS 44 HB3 0.02 0.00 0.11 -0.04 1.79 1.88 7mdhA1 LYS 44 HG2 0.04 -0.06 0.07 -0.04 1.46 1.46 7mdhA1 LYS 44 HG3 0.06 -0.03 0.02 -0.04 1.46 1.48 7mdhA1 LYS 44 HD2 0.04 -0.06 0.00 -0.04 1.69 1.63 7mdhA1 LYS 44 HD3 0.03 0.02 -0.06 -0.04 1.68 1.62 7mdhA1 LYS 44 HE2 0.01 0.06 0.00 -0.04 2.99 3.02 7mdhA1 LYS 44 HE3 0.04 -0.04 0.02 -0.04 2.99 2.96 7mdhA1 LYS 45 H 0.04 0.01 0.16 -0.55 8.42 8.07 7mdhA1 LYS 45 HA 0.04 -0.01 0.41 -0.75 4.32 4.01 7mdhA1 LYS 45 HB2 0.03 -0.05 0.16 -0.04 1.87 1.96 7mdhA1 LYS 45 HB3 0.01 -0.01 0.09 -0.04 1.79 1.84 7mdhA1 LYS 45 HG2 0.00 0.23 -0.09 -0.04 1.46 1.56 7mdhA1 LYS 45 HG3 0.02 -0.06 0.07 -0.04 1.46 1.45 7mdhA1 LYS 45 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 7mdhA1 LYS 45 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 7mdhA1 LYS 45 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 7mdhA1 LYS 45 HE3 0.00 -0.05 0.02 -0.04 2.99 2.92 7mdhA1 LEU 46 H 0.02 -0.00 0.14 -0.55 8.37 7.98 7mdhA1 LEU 46 HA -0.08 0.28 0.38 -0.75 4.35 4.18 7mdhA1 LEU 46 HB2 0.00 0.01 0.05 -0.04 1.64 1.66 7mdhA1 LEU 46 HB3 -0.01 -0.09 0.04 -0.04 1.64 1.55 7mdhA1 LEU 46 HG -0.06 0.00 -0.46 -0.04 1.64 1.08 7mdhA1 LEU 46 HD13 -0.08 0.06 -0.43 -0.04 0.93 0.45 7mdhA1 LEU 46 HD23 -0.01 -0.02 -0.17 -0.04 0.89 0.65 7mdhA1 VAL 47 H -0.15 0.48 0.30 -0.55 8.24 8.32 7mdhA1 VAL 47 HA -0.06 0.15 0.97 -0.75 4.13 4.43 7mdhA1 VAL 47 HB -0.13 -0.07 0.01 -0.04 2.12 1.89 7mdhA1 VAL 47 HG13 -0.11 0.06 -0.07 -0.04 0.97 0.81 7mdhA1 VAL 47 HG23 -0.50 0.03 0.04 -0.04 0.95 0.48 7mdhA1 ASN 48 H -0.03 0.18 0.21 -0.55 8.53 8.35 7mdhA1 ASN 48 HA -0.07 0.20 0.97 -0.75 4.76 5.11 7mdhA1 ASN 48 HB2 -0.01 -0.00 0.11 -0.04 2.88 2.93 7mdhA1 ASN 48 HB3 -0.02 0.05 -0.08 -0.04 2.79 2.70 7mdhA1 ASN 48 HD21 -0.01 0.01 -0.15 -0.04 7.03 6.83 7mdhA1 ASN 48 HD22 -0.02 -0.01 -0.14 -0.04 7.74 7.53 7mdhA1 ILE 49 H -0.05 0.74 0.41 -0.55 8.25 8.80 7mdhA1 ILE 49 HA 0.08 0.20 1.15 -0.75 4.18 4.85 7mdhA1 ILE 49 HB -0.07 -0.00 0.15 -0.04 1.89 1.93 7mdhA1 ILE 49 HG12 -0.10 0.01 -0.15 -0.04 1.49 1.21 7mdhA1 ILE 49 HG13 -0.15 -0.02 -0.43 -0.04 1.21 0.57 7mdhA1 ILE 49 HG23 0.03 -0.04 -0.20 -0.04 0.93 0.69 7mdhA1 ILE 49 HD13 -0.24 -0.00 -0.09 -0.04 0.88 0.50 7mdhA1 ALA 50 H 0.03 0.86 0.44 -0.55 8.40 9.18 7mdhA1 ALA 50 HA 0.05 0.31 1.06 -0.75 4.34 5.01 7mdhA1 ALA 50 HB3 0.07 -0.01 0.03 -0.04 1.41 1.46 7mdhA1 VAL 51 H 0.05 0.64 0.35 -0.55 8.24 8.72 7mdhA1 VAL 51 HA 0.03 0.33 1.12 -0.75 4.13 4.86 7mdhA1 VAL 51 HB -0.02 -0.05 0.12 -0.04 2.12 2.14 7mdhA1 VAL 51 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 7mdhA1 VAL 51 HG23 -0.02 0.02 -0.27 -0.04 0.95 0.64 7mdhA1 SER 52 H 0.06 0.50 0.36 -0.55 8.46 8.84 7mdhA1 SER 52 HA 0.04 0.28 0.87 -0.75 4.49 4.92 7mdhA1 SER 52 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 7mdhA1 SER 52 HB3 0.11 0.15 0.05 -0.04 3.93 4.19 7mdhA1 GLY 53 H 0.01 0.26 0.25 -0.55 8.43 8.41 7mdhA1 GLY 53 HA2 0.02 -0.01 0.39 -0.51 4.01 3.90 7mdhA1 GLY 53 HA3 0.04 0.07 0.45 -0.51 4.01 4.06 7mdhA1 ALA 54 H 0.00 0.48 -0.12 -0.55 8.40 8.21 7mdhA1 ALA 54 HA -0.00 0.06 0.17 -0.75 4.34 3.81 7mdhA1 ALA 54 HB3 -0.04 0.10 -0.02 -0.04 1.41 1.41 7mdhA1 ALA 55 H -0.01 -0.07 -0.50 -0.55 8.40 7.28 7mdhA1 ALA 55 HA -0.02 0.28 0.67 -0.75 4.34 4.51 7mdhA1 ALA 55 HB3 -0.02 -0.03 -0.08 -0.04 1.41 1.24 7mdhA1 GLY 56 H 0.02 0.50 -0.18 -0.55 8.43 8.23 7mdhA1 GLY 56 HA2 0.04 0.10 0.43 -0.51 4.01 4.06 7mdhA1 GLY 56 HA3 0.04 0.01 0.34 -0.51 4.01 3.89 7mdhA1 MET 57 H 0.06 0.14 0.15 -0.55 8.47 8.28 7mdhA1 MET 57 HA 0.07 0.21 0.37 -0.75 4.52 4.42 7mdhA1 MET 57 HB2 0.09 -0.08 0.10 -0.04 2.15 2.22 7mdhA1 MET 57 HB3 0.14 0.02 0.00 -0.04 2.03 2.16 7mdhA1 MET 57 HG2 0.08 0.11 0.03 -0.04 2.63 2.81 7mdhA1 MET 57 HG3 0.07 -0.03 0.11 -0.04 2.56 2.66 7mdhA1 MET 57 HE3 0.12 0.04 -0.00 -0.04 2.10 2.21 7mdhA1 ILE 58 H 0.07 0.08 -0.11 -0.55 8.25 7.74 7mdhA1 ILE 58 HA 0.10 0.09 0.36 -0.75 4.18 3.97 7mdhA1 ILE 58 HB 0.05 -0.00 0.01 -0.04 1.89 1.91 7mdhA1 ILE 58 HG12 0.02 0.02 -0.00 -0.04 1.49 1.49 7mdhA1 ILE 58 HG13 0.05 -0.10 0.02 -0.04 1.21 1.14 7mdhA1 ILE 58 HG23 0.02 0.03 -0.20 -0.04 0.93 0.73 7mdhA1 ILE 58 HD13 0.03 0.03 -0.05 -0.04 0.88 0.85 7mdhA1 SER 59 H 0.06 0.09 -0.33 -0.55 8.46 7.72 7mdhA1 SER 59 HA 0.04 0.00 0.33 -0.75 4.49 4.11 7mdhA1 SER 59 HB2 0.03 -0.00 -0.07 -0.04 3.95 3.86 7mdhA1 SER 59 HB3 0.03 0.20 -0.16 -0.04 3.93 3.96 7mdhA1 ASN 60 H 0.07 0.35 -0.44 -0.55 8.53 7.97 7mdhA1 ASN 60 HA 0.14 0.06 0.24 -0.75 4.76 4.45 7mdhA1 ASN 60 HB2 0.02 0.10 0.04 -0.04 2.88 3.00 7mdhA1 ASN 60 HB3 -0.10 0.02 -0.06 -0.04 2.79 2.61 7mdhA1 ASN 60 HD21 -0.11 0.00 -0.02 -0.04 7.03 6.86 7mdhA1 ASN 60 HD22 -0.21 -0.02 -0.07 -0.04 7.74 7.40 7mdhA1 HIS 61 H 0.17 0.26 -0.64 -0.55 8.41 7.65 7mdhA1 HIS 61 HA 0.04 0.17 0.75 -0.75 4.63 4.83 7mdhA1 HIS 61 HB2 0.00 0.08 0.08 -0.04 3.26 3.38 7mdhA1 HIS 61 HB3 -0.01 -0.01 -0.05 -0.04 3.20 3.08 7mdhA1 HIS 61 HD2 0.01 0.16 -0.14 -0.04 6.97 6.95 7mdhA1 HIS 61 HE1 -0.04 0.04 -0.03 -0.04 7.75 7.67 7mdhA1 LEU 62 H 0.13 0.53 0.13 -0.55 8.37 8.61 7mdhA1 LEU 62 HA 0.03 0.03 0.34 -0.75 4.35 4.00 7mdhA1 LEU 62 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 7mdhA1 LEU 62 HB3 0.02 -0.02 0.11 -0.04 1.64 1.70 7mdhA1 LEU 62 HG -0.05 0.02 -0.27 -0.04 1.64 1.30 7mdhA1 LEU 62 HD13 -0.08 0.01 -0.03 -0.04 0.93 0.79 7mdhA1 LEU 62 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 7mdhA1 LEU 63 H 0.06 0.66 -0.02 -0.55 8.37 8.53 7mdhA1 LEU 63 HA -0.11 0.01 0.30 -0.75 4.35 3.79 7mdhA1 LEU 63 HB2 -0.16 0.07 -0.03 -0.04 1.64 1.47 7mdhA1 LEU 63 HB3 -0.28 0.01 -0.03 -0.04 1.64 1.29 7mdhA1 LEU 63 HG -0.00 0.18 0.05 -0.04 1.64 1.82 7mdhA1 LEU 63 HD13 -0.08 0.01 -0.09 -0.04 0.93 0.73 7mdhA1 LEU 63 HD23 -0.08 -0.03 -0.05 -0.04 0.89 0.70 7mdhA1 PHE 64 H 0.38 0.27 -0.43 -0.55 8.34 8.01 7mdhA1 PHE 64 HA -0.02 0.08 0.47 -0.75 4.62 4.39 7mdhA1 PHE 64 HB2 0.04 0.11 0.05 -0.04 3.15 3.31 7mdhA1 PHE 64 HB3 0.17 0.01 0.03 -0.04 3.06 3.23 7mdhA1 PHE 64 HD2 0.15 0.03 -0.07 -0.04 7.28 7.34 7mdhA1 PHE 64 HE2 0.02 0.04 -0.12 -0.04 7.38 7.28 7mdhA1 PHE 64 HZ 0.01 -0.04 -0.10 -0.04 7.32 7.14 7mdhA1 LYS 65 H 0.06 0.37 -0.17 -0.55 8.42 8.12 7mdhA1 LYS 65 HA -0.06 0.05 0.42 -0.75 4.32 3.98 7mdhA1 LYS 65 HB2 -0.06 0.12 0.11 -0.04 1.87 2.00 7mdhA1 LYS 65 HB3 -0.08 -0.05 -0.04 -0.04 1.79 1.57 7mdhA1 LYS 65 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 7mdhA1 LYS 65 HG3 0.05 0.22 -0.01 -0.04 1.46 1.68 7mdhA1 LYS 65 HD2 -0.04 -0.00 -0.15 -0.04 1.69 1.45 7mdhA1 LYS 65 HD3 -0.07 0.00 -0.09 -0.04 1.68 1.49 7mdhA1 LYS 65 HE2 0.01 -0.04 -0.22 -0.04 2.99 2.70 7mdhA1 LYS 65 HE3 -0.06 -0.07 -0.21 -0.04 2.99 2.61 7mdhA1 LEU 66 H -0.11 0.51 -0.15 -0.55 8.37 8.07 7mdhA1 LEU 66 HA -0.11 -0.07 0.40 -0.75 4.35 3.81 7mdhA1 LEU 66 HB2 -0.14 0.15 0.09 -0.04 1.64 1.71 7mdhA1 LEU 66 HB3 -0.08 0.03 -0.05 -0.04 1.64 1.49 7mdhA1 LEU 66 HG -0.10 0.09 -0.06 -0.04 1.64 1.54 7mdhA1 LEU 66 HD13 -0.07 -0.03 -0.16 -0.04 0.93 0.63 7mdhA1 LEU 66 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.66 7mdhA1 ALA 67 H -0.28 0.53 -0.10 -0.55 8.40 8.01 7mdhA1 ALA 67 HA -0.24 0.06 0.34 -0.75 4.34 3.75 7mdhA1 ALA 67 HB3 -0.34 0.00 0.08 -0.04 1.41 1.11 7mdhA1 SER 68 H -0.60 0.42 -0.27 -0.55 8.46 7.47 7mdhA1 SER 68 HA -0.50 0.06 0.45 -0.75 4.49 3.75 7mdhA1 SER 68 HB2 -0.06 -0.03 0.08 -0.04 3.95 3.90 7mdhA1 SER 68 HB3 -0.44 0.07 0.12 -0.04 3.93 3.63 7mdhA1 GLY 69 H -0.21 0.25 -0.52 -0.55 8.43 7.40 7mdhA1 GLY 69 HA2 -0.11 0.10 0.19 -0.51 4.01 3.69 7mdhA1 GLY 69 HA3 -0.10 0.20 0.41 -0.51 4.01 4.01 7mdhA1 GLU 70 H -0.12 0.30 -0.07 -0.55 8.60 8.16 7mdhA1 GLU 70 HA -0.08 0.11 0.44 -0.75 4.29 4.01 7mdhA1 GLU 70 HB2 -0.06 -0.01 0.05 -0.04 2.09 2.03 7mdhA1 GLU 70 HB3 -0.07 0.01 0.05 -0.04 1.99 1.94 7mdhA1 GLU 70 HG2 -0.11 -0.01 -0.15 -0.04 2.34 2.02 7mdhA1 GLU 70 HG3 -0.12 0.03 -0.37 -0.04 2.34 1.85 7mdhA1 VAL 71 H -0.15 0.09 -0.26 -0.55 8.24 7.37 7mdhA1 VAL 71 HA -0.29 0.16 0.62 -0.75 4.13 3.86 7mdhA1 VAL 71 HB -0.25 -0.01 0.05 -0.04 2.12 1.87 7mdhA1 VAL 71 HG13 -0.99 0.03 -0.20 -0.04 0.97 -0.23 7mdhA1 VAL 71 HG23 -0.23 -0.02 -0.19 -0.04 0.95 0.48 7mdhA1 PHE 72 H -0.03 0.09 -0.03 -0.55 8.34 7.82 7mdhA1 PHE 72 HA -0.18 0.23 0.78 -0.75 4.62 4.69 7mdhA1 PHE 72 HB2 -0.20 0.09 0.05 -0.04 3.15 3.05 7mdhA1 PHE 72 HB3 -0.16 0.04 0.13 -0.04 3.06 3.04 7mdhA1 PHE 72 HD2 -0.24 0.03 -0.03 -0.04 7.28 7.01 7mdhA1 PHE 72 HE2 -0.69 -0.02 -0.09 -0.04 7.38 6.53 7mdhA1 PHE 72 HZ -1.80 -0.06 -0.10 -0.04 7.32 5.32 7mdhA1 GLY 73 H -0.06 0.10 -0.42 -0.55 8.43 7.50 7mdhA1 GLY 73 HA2 -0.04 0.02 0.34 -0.51 4.01 3.82 7mdhA1 GLY 73 HA3 -0.02 0.15 0.69 -0.51 4.01 4.32 7mdhA1 GLN 74 H -0.01 0.12 0.14 -0.55 8.47 8.17 7mdhA1 GLN 74 HA -0.05 0.14 0.40 -0.75 4.36 4.10 7mdhA1 GLN 74 HB2 0.03 -0.03 0.09 -0.04 2.15 2.19 7mdhA1 GLN 74 HB3 0.06 0.02 0.12 -0.04 2.02 2.18 7mdhA1 GLN 74 HG2 -0.00 -0.03 0.06 -0.04 2.40 2.40 7mdhA1 GLN 74 HG3 0.03 -0.03 0.04 -0.04 2.39 2.39 7mdhA1 GLN 74 HE21 -0.02 0.48 0.08 -0.04 6.97 7.47 7mdhA1 GLN 74 HE22 -0.03 -0.06 -0.21 -0.04 7.69 7.36 7mdhA1 ASP 75 H -0.03 0.07 -0.50 -0.55 8.40 7.39 7mdhA1 ASP 75 HA 0.03 0.24 0.89 -0.75 4.63 5.03 7mdhA1 ASP 75 HB2 0.15 0.03 0.17 -0.04 2.71 3.01 7mdhA1 ASP 75 HB3 0.09 -0.06 -0.02 -0.04 2.70 2.67 7mdhA1 GLN 76 H -0.17 0.43 -0.25 -0.55 8.47 7.93 7mdhA1 GLN 76 HA -0.19 0.22 1.02 -0.75 4.36 4.66 7mdhA1 GLN 76 HB2 -0.05 -0.00 -0.04 -0.04 2.15 2.02 7mdhA1 GLN 76 HB3 -0.06 0.01 -0.02 -0.04 2.02 1.90 7mdhA1 GLN 76 HG2 -0.18 -0.10 -0.02 -0.04 2.40 2.06 7mdhA1 GLN 76 HG3 -0.26 -0.01 -0.25 -0.04 2.39 1.83 7mdhA1 GLN 76 HE21 -0.10 0.45 -0.10 -0.04 6.97 7.17 7mdhA1 GLN 76 HE22 -0.20 0.37 -0.18 -0.04 7.69 7.64 7mdhA1 PRO 77 HA -0.49 0.08 0.60 -0.51 4.44 4.12 7mdhA1 PRO 77 HB2 -0.25 -0.01 0.09 -0.04 2.28 2.07 7mdhA1 PRO 77 HB3 -1.01 0.01 0.15 -0.04 2.02 1.13 7mdhA1 PRO 77 HG2 -0.14 -0.08 -0.00 -0.04 2.03 1.77 7mdhA1 PRO 77 HG3 -0.02 0.04 0.03 -0.04 2.03 2.03 7mdhA1 PRO 77 HD2 -0.20 0.15 0.21 -0.04 3.68 3.79 7mdhA1 PRO 77 HD3 -0.77 0.08 -0.04 -0.04 3.65 2.88 7mdhA1 ILE 78 H -0.22 0.53 0.37 -0.55 8.25 8.37 7mdhA1 ILE 78 HA -0.20 0.23 1.14 -0.75 4.18 4.60 7mdhA1 ILE 78 HB -0.22 -0.06 0.14 -0.04 1.89 1.71 7mdhA1 ILE 78 HG12 -0.18 0.08 -0.12 -0.04 1.49 1.23 7mdhA1 ILE 78 HG13 -0.16 -0.08 -0.41 -0.04 1.21 0.52 7mdhA1 ILE 78 HG23 -0.27 0.05 -0.15 -0.04 0.93 0.51 7mdhA1 ILE 78 HD13 -0.15 -0.03 -0.27 -0.04 0.88 0.40 7mdhA1 ALA 79 H -0.14 0.45 0.36 -0.55 8.40 8.52 7mdhA1 ALA 79 HA -0.13 0.12 0.89 -0.75 4.34 4.46 7mdhA1 ALA 79 HB3 -0.06 0.00 -0.06 -0.04 1.41 1.25 7mdhA1 LEU 80 H -0.19 0.70 0.31 -0.55 8.37 8.65 7mdhA1 LEU 80 HA -0.10 0.25 1.11 -0.75 4.35 4.86 7mdhA1 LEU 80 HB2 -0.23 0.01 0.23 -0.04 1.64 1.60 7mdhA1 LEU 80 HB3 -0.15 -0.07 -0.01 -0.04 1.64 1.36 7mdhA1 LEU 80 HG -0.19 0.03 -0.13 -0.04 1.64 1.31 7mdhA1 LEU 80 HD13 -0.23 -0.00 -0.03 -0.04 0.93 0.63 7mdhA1 LEU 80 HD23 -0.12 0.01 -0.08 -0.04 0.89 0.66 7mdhA1 LYS 81 H -0.04 0.93 0.40 -0.55 8.42 9.16 7mdhA1 LYS 81 HA -0.03 0.14 0.84 -0.75 4.32 4.52 7mdhA1 LYS 81 HB2 0.05 -0.13 0.17 -0.04 1.87 1.92 7mdhA1 LYS 81 HB3 0.04 0.01 0.03 -0.04 1.79 1.84 7mdhA1 LYS 81 HG2 -0.01 -0.07 -0.26 -0.04 1.46 1.08 7mdhA1 LYS 81 HG3 0.03 0.14 -0.13 -0.04 1.46 1.46 7mdhA1 LYS 81 HD2 0.01 -0.06 -0.10 -0.04 1.69 1.51 7mdhA1 LYS 81 HD3 -0.02 -0.02 -0.31 -0.04 1.68 1.29 7mdhA1 LYS 81 HE2 0.01 0.01 -0.13 -0.04 2.99 2.84 7mdhA1 LYS 81 HE3 -0.00 -0.05 -0.18 -0.04 2.99 2.72 7mdhA1 LEU 82 H -0.07 0.77 0.28 -0.55 8.37 8.80 7mdhA1 LEU 82 HA -0.03 0.13 0.96 -0.75 4.35 4.66 7mdhA1 LEU 82 HB2 -0.14 -0.03 0.18 -0.04 1.64 1.61 7mdhA1 LEU 82 HB3 -0.10 -0.08 -0.00 -0.04 1.64 1.42 7mdhA1 LEU 82 HG -0.14 0.12 -0.11 -0.04 1.64 1.47 7mdhA1 LEU 82 HD13 -0.20 0.00 -0.09 -0.04 0.93 0.60 7mdhA1 LEU 82 HD23 -0.09 0.00 -0.16 -0.04 0.89 0.60 7mdhA1 LEU 83 H 0.01 0.68 0.39 -0.55 8.37 8.89 7mdhA1 LEU 83 HA -0.03 0.33 0.95 -0.75 4.35 4.85 7mdhA1 LEU 83 HB2 -0.05 0.05 -0.16 -0.04 1.64 1.44 7mdhA1 LEU 83 HB3 0.04 -0.07 0.01 -0.04 1.64 1.58 7mdhA1 LEU 83 HG -0.05 -0.04 -0.27 -0.04 1.64 1.25 7mdhA1 LEU 83 HD13 -0.13 0.09 -0.43 -0.04 0.93 0.42 7mdhA1 LEU 83 HD23 -0.19 -0.01 -0.12 -0.04 0.89 0.52 7mdhA1 GLY 84 H -0.00 0.61 0.35 -0.55 8.43 8.84 7mdhA1 GLY 84 HA2 -0.00 -0.10 0.79 -0.51 4.01 4.19 7mdhA1 GLY 84 HA3 -0.01 0.05 0.26 -0.51 4.01 3.80 7mdhA1 SER 85 H 0.02 0.06 0.13 -0.55 8.46 8.13 7mdhA1 SER 85 HA 0.03 0.26 0.70 -0.75 4.49 4.72 7mdhA1 SER 85 HB2 0.03 0.03 0.13 -0.04 3.95 4.10 7mdhA1 SER 85 HB3 0.02 0.08 0.09 -0.04 3.93 4.08 7mdhA1 GLU 86 H 0.04 0.26 0.20 -0.55 8.60 8.56 7mdhA1 GLU 86 HA 0.13 0.10 0.40 -0.75 4.29 4.16 7mdhA1 GLU 86 HB2 0.00 0.06 0.09 -0.04 2.09 2.20 7mdhA1 GLU 86 HB3 0.01 0.07 0.16 -0.04 1.99 2.20 7mdhA1 GLU 86 HG2 0.02 -0.02 -0.04 -0.04 2.34 2.26 7mdhA1 GLU 86 HG3 0.00 0.09 0.01 -0.04 2.34 2.41 7mdhA1 ARG 87 H 0.04 0.07 -0.20 -0.55 8.46 7.81 7mdhA1 ARG 87 HA 0.04 0.13 0.37 -0.75 4.34 4.12 7mdhA1 ARG 87 HB2 0.03 0.04 0.09 -0.04 1.90 2.02 7mdhA1 ARG 87 HB3 0.03 -0.07 0.00 -0.04 1.80 1.72 7mdhA1 ARG 87 HG2 0.03 -0.00 -0.04 -0.04 1.67 1.62 7mdhA1 ARG 87 HG3 0.03 0.02 0.03 -0.04 1.67 1.71 7mdhA1 ARG 87 HD2 0.02 0.02 0.07 -0.04 3.22 3.29 7mdhA1 ARG 87 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 7mdhA1 SER 88 H 0.07 0.47 -0.74 -0.55 8.46 7.72 7mdhA1 SER 88 HA 0.05 0.23 0.91 -0.75 4.49 4.92 7mdhA1 SER 88 HB2 0.03 -0.07 0.04 -0.04 3.95 3.90 7mdhA1 SER 88 HB3 0.02 -0.03 0.14 -0.04 3.93 4.02 7mdhA1 PHE 89 H 0.20 0.57 -0.06 -0.55 8.34 8.50 7mdhA1 PHE 89 HA 0.00 0.05 0.33 -0.75 4.62 4.24 7mdhA1 PHE 89 HB2 0.01 0.07 0.16 -0.04 3.15 3.35 7mdhA1 PHE 89 HB3 0.02 0.02 0.07 -0.04 3.06 3.13 7mdhA1 PHE 89 HD2 0.02 -0.01 -0.18 -0.04 7.28 7.07 7mdhA1 PHE 89 HE2 0.05 -0.00 -0.10 -0.04 7.38 7.29 7mdhA1 PHE 89 HZ 0.07 0.09 -0.07 -0.04 7.32 7.37 7mdhA1 GLN 90 H 0.15 0.18 -0.17 -0.55 8.47 8.09 7mdhA1 GLN 90 HA 0.09 0.10 0.40 -0.75 4.36 4.20 7mdhA1 GLN 90 HB2 0.11 0.04 0.07 -0.04 2.15 2.33 7mdhA1 GLN 90 HB3 0.06 0.01 0.01 -0.04 2.02 2.06 7mdhA1 GLN 90 HG2 0.05 0.00 -0.13 -0.04 2.40 2.28 7mdhA1 GLN 90 HG3 0.08 0.02 0.04 -0.04 2.39 2.48 7mdhA1 GLN 90 HE21 0.04 0.03 -0.01 -0.04 6.97 6.99 7mdhA1 GLN 90 HE22 0.06 0.00 -0.00 -0.04 7.69 7.71 7mdhA1 ALA 91 H 0.01 0.10 -0.35 -0.55 8.40 7.62 7mdhA1 ALA 91 HA -0.01 0.09 0.45 -0.75 4.34 4.12 7mdhA1 ALA 91 HB3 -0.00 0.06 0.10 -0.04 1.41 1.52 7mdhA1 LEU 92 H -0.12 0.40 -0.26 -0.55 8.37 7.85 7mdhA1 LEU 92 HA -0.15 0.02 0.26 -0.75 4.35 3.73 7mdhA1 LEU 92 HB2 -0.38 0.13 0.17 -0.04 1.64 1.52 7mdhA1 LEU 92 HB3 -0.43 0.01 -0.13 -0.04 1.64 1.05 7mdhA1 LEU 92 HG -0.10 -0.09 -0.14 -0.04 1.64 1.26 7mdhA1 LEU 92 HD13 -0.15 -0.03 -0.12 -0.04 0.93 0.59 7mdhA1 LEU 92 HD23 -0.13 0.01 -0.28 -0.04 0.89 0.45 7mdhA1 GLU 93 H -0.22 0.40 -0.23 -0.55 8.60 8.01 7mdhA1 GLU 93 HA -0.30 0.03 0.38 -0.75 4.29 3.64 7mdhA1 GLU 93 HB2 0.01 0.13 0.16 -0.04 2.09 2.35 7mdhA1 GLU 93 HB3 0.14 -0.02 0.00 -0.04 1.99 2.07 7mdhA1 GLU 93 HG2 0.09 -0.02 -0.00 -0.04 2.34 2.37 7mdhA1 GLU 93 HG3 -0.34 0.15 0.03 -0.04 2.34 2.14 7mdhA1 GLY 94 H -0.04 0.47 -0.18 -0.55 8.43 8.13 7mdhA1 GLY 94 HA2 0.03 0.01 0.34 -0.51 4.01 3.88 7mdhA1 GLY 94 HA3 0.00 0.07 0.32 -0.51 4.01 3.89 7mdhA1 VAL 95 H -0.06 0.48 -0.19 -0.55 8.24 7.92 7mdhA1 VAL 95 HA 0.07 0.03 0.37 -0.75 4.13 3.84 7mdhA1 VAL 95 HB -0.10 0.07 0.03 -0.04 2.12 2.08 7mdhA1 VAL 95 HG13 0.04 0.00 -0.10 -0.04 0.97 0.87 7mdhA1 VAL 95 HG23 -0.00 0.09 0.05 -0.04 0.95 1.05 7mdhA1 ALA 96 H -0.25 0.49 -0.21 -0.55 8.40 7.89 7mdhA1 ALA 96 HA -0.25 0.03 0.36 -0.75 4.34 3.73 7mdhA1 ALA 96 HB3 -1.03 0.02 0.04 -0.04 1.41 0.40 7mdhA1 MET 97 H -0.04 0.63 -0.22 -0.55 8.47 8.29 7mdhA1 MET 97 HA 0.26 -0.03 0.43 -0.75 4.52 4.42 7mdhA1 MET 97 HB2 0.09 0.18 0.16 -0.04 2.15 2.54 7mdhA1 MET 97 HB3 0.12 -0.05 0.01 -0.04 2.03 2.07 7mdhA1 MET 97 HG2 0.31 -0.08 -0.00 -0.04 2.63 2.82 7mdhA1 MET 97 HG3 0.25 0.24 0.01 -0.04 2.56 3.02 7mdhA1 MET 97 HE3 0.08 -0.00 -0.03 -0.04 2.10 2.11 7mdhA1 GLU 98 H 0.08 0.52 -0.10 -0.55 8.60 8.55 7mdhA1 GLU 98 HA 0.12 0.01 0.37 -0.75 4.29 4.03 7mdhA1 GLU 98 HB2 0.28 0.12 0.15 -0.04 2.09 2.59 7mdhA1 GLU 98 HB3 0.29 -0.03 -0.00 -0.04 1.99 2.21 7mdhA1 GLU 98 HG2 0.07 -0.04 0.02 -0.04 2.34 2.34 7mdhA1 GLU 98 HG3 0.08 0.09 -0.01 -0.04 2.34 2.45 7mdhA1 LEU 99 H 0.09 0.42 -0.39 -0.55 8.37 7.95 7mdhA1 LEU 99 HA 0.07 0.02 0.41 -0.75 4.35 4.10 7mdhA1 LEU 99 HB2 -0.00 0.16 0.17 -0.04 1.64 1.92 7mdhA1 LEU 99 HB3 0.04 -0.00 -0.03 -0.04 1.64 1.60 7mdhA1 LEU 99 HG -0.40 0.03 -0.04 -0.04 1.64 1.19 7mdhA1 LEU 99 HD13 -0.28 -0.03 -0.11 -0.04 0.93 0.47 7mdhA1 LEU 99 HD23 -0.47 -0.01 -0.09 -0.04 0.89 0.27 7mdhA1 GLU 100 H 0.23 0.46 -0.05 -0.55 8.60 8.70 7mdhA1 GLU 100 HA 0.04 0.05 0.36 -0.75 4.29 3.99 7mdhA1 GLU 100 HB2 0.08 0.08 0.05 -0.04 2.09 2.27 7mdhA1 GLU 100 HB3 -0.04 -0.09 0.09 -0.04 1.99 1.91 7mdhA1 GLU 100 HG2 0.37 -0.04 0.03 -0.04 2.34 2.66 7mdhA1 GLU 100 HG3 0.32 0.33 0.20 -0.04 2.34 3.15 7mdhA1 ASP 101 H 0.09 0.45 -0.33 -0.55 8.40 8.07 7mdhA1 ASP 101 HA 0.01 0.04 0.48 -0.75 4.63 4.40 7mdhA1 ASP 101 HB2 0.06 0.10 0.10 -0.04 2.71 2.93 7mdhA1 ASP 101 HB3 0.02 -0.06 0.10 -0.04 2.70 2.73 7mdhA1 SER 102 H 0.06 0.44 -0.53 -0.55 8.46 7.88 7mdhA1 SER 102 HA -0.11 0.08 0.64 -0.75 4.49 4.34 7mdhA1 SER 102 HB2 -0.02 0.09 0.15 -0.04 3.95 4.13 7mdhA1 SER 102 HB3 -0.64 -0.09 0.08 -0.04 3.93 3.24 7mdhA1 LEU 103 H -0.02 0.34 -0.20 -0.55 8.37 7.93 7mdhA1 LEU 103 HA -0.01 0.06 0.25 -0.75 4.35 3.90 7mdhA1 LEU 103 HB2 -0.06 0.09 -0.01 -0.04 1.64 1.63 7mdhA1 LEU 103 HB3 -0.01 -0.05 0.12 -0.04 1.64 1.66 7mdhA1 LEU 103 HG -0.05 0.09 -0.47 -0.04 1.64 1.17 7mdhA1 LEU 103 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 7mdhA1 LEU 103 HD23 -0.04 0.04 0.02 -0.04 0.89 0.88 7mdhA1 TYR 104 H 0.06 0.04 -0.32 -0.55 8.29 7.53 7mdhA1 TYR 104 HA 0.06 0.14 0.51 -0.75 4.56 4.51 7mdhA1 TYR 104 HB2 0.04 -0.05 0.10 -0.04 3.06 3.11 7mdhA1 TYR 104 HB3 0.01 0.12 -0.04 -0.04 2.98 3.02 7mdhA1 TYR 104 HD2 0.00 0.02 -0.02 -0.04 7.15 7.12 7mdhA1 TYR 104 HE2 0.17 -0.06 0.01 -0.04 6.85 6.93 7mdhA1 PRO 105 HA 0.17 0.11 0.37 -0.51 4.44 4.58 7mdhA1 PRO 105 HB2 0.28 0.02 0.01 -0.04 2.28 2.56 7mdhA1 PRO 105 HB3 0.16 0.01 0.11 -0.04 2.02 2.27 7mdhA1 PRO 105 HG2 0.15 0.03 0.06 -0.04 2.03 2.24 7mdhA1 PRO 105 HG3 0.15 -0.00 0.10 -0.04 2.03 2.24 7mdhA1 PRO 105 HD2 0.24 0.02 0.29 -0.04 3.68 4.19 7mdhA1 PRO 105 HD3 0.13 0.34 0.36 -0.04 3.65 4.44 7mdhA1 LEU 106 H 0.06 0.11 -0.28 -0.55 8.37 7.71 7mdhA1 LEU 106 HA -0.39 0.13 0.58 -0.75 4.35 3.91 7mdhA1 LEU 106 HB2 -0.14 0.22 0.01 -0.04 1.64 1.69 7mdhA1 LEU 106 HB3 -0.27 0.00 -0.02 -0.04 1.64 1.32 7mdhA1 LEU 106 HG -0.08 -0.08 -0.08 -0.04 1.64 1.36 7mdhA1 LEU 106 HD13 -0.13 0.03 -0.20 -0.04 0.93 0.58 7mdhA1 LEU 106 HD23 -0.64 0.05 -0.24 -0.04 0.89 0.03 7mdhA1 LEU 107 H 0.06 0.17 -0.28 -0.55 8.37 7.77 7mdhA1 LEU 107 HA -0.09 0.05 0.58 -0.75 4.35 4.12 7mdhA1 LEU 107 HB2 -0.02 -0.08 0.10 -0.04 1.64 1.60 7mdhA1 LEU 107 HB3 0.18 0.16 0.19 -0.04 1.64 2.13 7mdhA1 LEU 107 HG -0.33 0.01 -0.21 -0.04 1.64 1.07 7mdhA1 LEU 107 HD13 -0.23 -0.00 -0.03 -0.04 0.93 0.62 7mdhA1 LEU 107 HD23 -0.10 -0.03 -0.04 -0.04 0.89 0.67 7mdhA1 ARG 108 H -0.04 0.57 0.35 -0.55 8.46 8.78 7mdhA1 ARG 108 HA 0.19 0.12 0.58 -0.75 4.34 4.47 7mdhA1 ARG 108 HB2 0.03 0.00 0.07 -0.04 1.90 1.96 7mdhA1 ARG 108 HB3 0.11 -0.07 0.11 -0.04 1.80 1.91 7mdhA1 ARG 108 HG2 -0.07 0.20 0.12 -0.04 1.67 1.88 7mdhA1 ARG 108 HG3 0.07 -0.07 0.06 -0.04 1.67 1.70 7mdhA1 ARG 108 HD2 0.12 0.00 -0.41 -0.04 3.22 2.89 7mdhA1 ARG 108 HD3 0.13 0.07 0.05 -0.04 3.22 3.43 7mdhA1 GLU 109 H -0.09 0.22 0.18 -0.55 8.60 8.37 7mdhA1 GLU 109 HA 0.05 0.21 0.91 -0.75 4.29 4.71 7mdhA1 GLU 109 HB2 -0.05 -0.10 0.06 -0.04 2.09 1.96 7mdhA1 GLU 109 HB3 -0.03 0.05 -0.01 -0.04 1.99 1.96 7mdhA1 GLU 109 HG2 0.07 0.08 0.08 -0.04 2.34 2.52 7mdhA1 GLU 109 HG3 0.06 0.03 -0.44 -0.04 2.34 1.94 7mdhA1 VAL 110 H -0.14 0.32 0.23 -0.55 8.24 8.10 7mdhA1 VAL 110 HA -0.29 0.26 0.89 -0.75 4.13 4.24 7mdhA1 VAL 110 HB -0.72 -0.04 0.05 -0.04 2.12 1.37 7mdhA1 VAL 110 HG13 -0.28 -0.02 -0.11 -0.04 0.97 0.52 7mdhA1 VAL 110 HG23 -1.07 -0.00 -0.23 -0.04 0.95 -0.39 7mdhA1 SER 111 H -0.11 0.58 0.35 -0.55 8.46 8.73 7mdhA1 SER 111 HA 0.08 0.06 0.46 -0.75 4.49 4.34 7mdhA1 SER 111 HB2 0.05 -0.03 -0.10 -0.04 3.95 3.83 7mdhA1 SER 111 HB3 0.04 0.22 -0.52 -0.04 3.93 3.63 7mdhA1 ILE 112 H 0.06 0.25 0.14 -0.55 8.25 8.15 7mdhA1 ILE 112 HA -0.07 0.36 1.01 -0.75 4.18 4.72 7mdhA1 ILE 112 HB -0.23 -0.06 0.05 -0.04 1.89 1.61 7mdhA1 ILE 112 HG12 0.01 -0.01 -0.03 -0.04 1.49 1.42 7mdhA1 ILE 112 HG13 0.02 0.01 -0.23 -0.04 1.21 0.96 7mdhA1 ILE 112 HG23 -0.30 0.00 -0.25 -0.04 0.93 0.34 7mdhA1 ILE 112 HD13 -0.49 -0.00 -0.16 -0.04 0.88 0.19 7mdhA1 GLY 113 H -0.01 0.50 0.36 -0.55 8.43 8.74 7mdhA1 GLY 113 HA2 0.27 0.06 0.41 -0.51 4.01 4.25 7mdhA1 GLY 113 HA3 0.08 0.08 0.39 -0.51 4.01 4.05 7mdhA1 ILE 114 H 0.09 0.17 0.18 -0.55 8.25 8.14 7mdhA1 ILE 114 HA 0.04 0.30 1.09 -0.75 4.18 4.85 7mdhA1 ILE 114 HB 0.05 -0.05 0.20 -0.04 1.89 2.04 7mdhA1 ILE 114 HG12 0.02 0.01 0.05 -0.04 1.49 1.53 7mdhA1 ILE 114 HG13 0.01 0.07 -0.22 -0.04 1.21 1.02 7mdhA1 ILE 114 HG23 0.23 -0.00 -0.24 -0.04 0.93 0.87 7mdhA1 ILE 114 HD13 -0.01 -0.01 0.03 -0.04 0.88 0.85 7mdhA1 ASP 115 H -0.01 0.08 0.02 -0.55 8.40 7.94 7mdhA1 ASP 115 HA -0.04 0.31 0.98 -0.75 4.63 5.13 7mdhA1 ASP 115 HB2 0.01 0.05 -0.00 -0.04 2.71 2.73 7mdhA1 ASP 115 HB3 0.00 0.01 0.15 -0.04 2.70 2.82 7mdhA1 PRO 116 HA -1.05 0.04 0.32 -0.51 4.44 3.23 7mdhA1 PRO 116 HB2 -0.71 0.13 -0.05 -0.04 2.28 1.61 7mdhA1 PRO 116 HB3 -0.68 0.02 0.04 -0.04 2.02 1.36 7mdhA1 PRO 116 HG2 -0.22 0.00 0.07 -0.04 2.03 1.84 7mdhA1 PRO 116 HG3 -0.18 0.11 0.01 -0.04 2.03 1.93 7mdhA1 PRO 116 HD2 -0.05 0.12 0.29 -0.04 3.68 4.01 7mdhA1 PRO 116 HD3 -0.18 0.19 0.13 -0.04 3.65 3.76 7mdhA1 TYR 117 H -0.02 0.11 -0.22 -0.55 8.29 7.62 7mdhA1 TYR 117 HA -0.03 0.17 0.34 -0.75 4.56 4.29 7mdhA1 TYR 117 HB2 -0.05 -0.07 -0.04 -0.04 3.06 2.86 7mdhA1 TYR 117 HB3 -0.02 0.10 0.03 -0.04 2.98 3.05 7mdhA1 TYR 117 HD2 -0.03 -0.01 0.01 -0.04 7.15 7.09 7mdhA1 TYR 117 HE2 -0.00 0.05 -0.09 -0.04 6.85 6.77 7mdhA1 GLU 118 H -0.06 0.22 -0.67 -0.55 8.60 7.54 7mdhA1 GLU 118 HA 0.03 0.23 0.72 -0.75 4.29 4.52 7mdhA1 GLU 118 HB2 0.02 -0.08 -0.01 -0.04 2.09 1.98 7mdhA1 GLU 118 HB3 -0.02 -0.00 0.17 -0.04 1.99 2.10 7mdhA1 GLU 118 HG2 0.03 -0.09 -0.03 -0.04 2.34 2.21 7mdhA1 GLU 118 HG3 0.02 0.07 -0.25 -0.04 2.34 2.14 7mdhA1 VAL 119 H -0.12 0.42 0.06 -0.55 8.24 8.05 7mdhA1 VAL 119 HA 0.01 0.10 0.19 -0.75 4.13 3.68 7mdhA1 VAL 119 HB -0.24 -0.05 -0.17 -0.04 2.12 1.62 7mdhA1 VAL 119 HG13 0.06 -0.01 -0.43 -0.04 0.97 0.55 7mdhA1 VAL 119 HG23 -0.06 0.03 -0.27 -0.04 0.95 0.61 7mdhA1 PHE 120 H -0.09 0.43 -0.35 -0.55 8.34 7.78 7mdhA1 PHE 120 HA -0.04 0.08 0.39 -0.75 4.62 4.30 7mdhA1 PHE 120 HB2 -0.09 0.17 -0.15 -0.04 3.15 3.04 7mdhA1 PHE 120 HB3 -0.06 -0.02 -0.03 -0.04 3.06 2.90 7mdhA1 PHE 120 HD2 -0.10 0.03 -0.32 -0.04 7.28 6.85 7mdhA1 PHE 120 HE2 -0.10 -0.05 -0.12 -0.04 7.38 7.08 7mdhA1 PHE 120 HZ -0.12 -0.09 -0.11 -0.04 7.32 6.96 7mdhA1 GLU 121 H 0.09 0.35 -0.56 -0.55 8.60 7.93 7mdhA1 GLU 121 HA 0.07 0.08 0.14 -0.75 4.29 3.82 7mdhA1 GLU 121 HB2 0.04 -0.00 -0.04 -0.04 2.09 2.05 7mdhA1 GLU 121 HB3 0.06 0.03 0.04 -0.04 1.99 2.08 7mdhA1 GLU 121 HG2 0.05 0.37 0.05 -0.04 2.34 2.77 7mdhA1 GLU 121 HG3 0.04 -0.05 -0.02 -0.04 2.34 2.26 7mdhA1 ASP 122 H 0.03 0.56 0.17 -0.55 8.40 8.61 7mdhA1 ASP 122 HA -0.00 0.03 0.31 -0.75 4.63 4.21 7mdhA1 ASP 122 HB2 0.01 0.20 0.03 -0.04 2.71 2.92 7mdhA1 ASP 122 HB3 0.00 -0.07 0.14 -0.04 2.70 2.73 7mdhA1 VAL 123 H 0.01 0.40 -0.49 -0.55 8.24 7.61 7mdhA1 VAL 123 HA -0.01 0.02 0.34 -0.75 4.13 3.72 7mdhA1 VAL 123 HB -0.03 0.04 -0.08 -0.04 2.12 2.01 7mdhA1 VAL 123 HG13 0.06 -0.02 -0.28 -0.04 0.97 0.69 7mdhA1 VAL 123 HG23 -0.15 0.03 -0.10 -0.04 0.95 0.69 7mdhA1 ASP 124 H -0.01 0.45 0.42 -0.55 8.40 8.72 7mdhA1 ASP 124 HA -0.15 0.07 0.67 -0.75 4.63 4.46 7mdhA1 ASP 124 HB2 0.11 0.04 0.20 -0.04 2.71 3.02 7mdhA1 ASP 124 HB3 -0.10 0.01 0.11 -0.04 2.70 2.68 7mdhA1 TRP 125 H 0.12 0.44 0.35 -0.55 7.97 8.33 7mdhA1 TRP 125 HA -0.09 0.33 1.06 -0.75 4.62 5.17 7mdhA1 TRP 125 HB2 -0.06 -0.05 0.12 -0.04 3.23 3.20 7mdhA1 TRP 125 HB3 -0.01 -0.07 -0.02 -0.04 3.23 3.09 7mdhA1 TRP 125 HD1 -0.19 -0.03 -0.17 -0.04 7.22 6.79 7mdhA1 TRP 125 HE1 0.02 0.05 -0.07 -0.04 10.20 10.16 7mdhA1 TRP 125 HE3 -0.02 -0.07 -0.07 -0.04 7.59 7.39 7mdhA1 TRP 125 HZ2 0.12 0.03 -0.07 -0.04 7.44 7.48 7mdhA1 TRP 125 HZ3 -0.11 -0.07 -0.10 -0.04 7.13 6.81 7mdhA1 TRP 125 HH2 -0.05 0.02 -0.03 -0.04 7.19 7.09 7mdhA1 ALA 126 H 0.01 0.66 0.26 -0.55 8.40 8.78 7mdhA1 ALA 126 HA -0.10 0.15 0.98 -0.75 4.34 4.61 7mdhA1 ALA 126 HB3 -0.36 0.01 -0.04 -0.04 1.41 0.98 7mdhA1 LEU 127 H 0.03 0.89 0.30 -0.55 8.37 9.05 7mdhA1 LEU 127 HA 0.06 0.19 0.84 -0.75 4.35 4.68 7mdhA1 LEU 127 HB2 0.02 -0.07 0.28 -0.04 1.64 1.83 7mdhA1 LEU 127 HB3 0.02 -0.07 0.04 -0.04 1.64 1.59 7mdhA1 LEU 127 HG 0.07 0.10 -0.06 -0.04 1.64 1.71 7mdhA1 LEU 127 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.75 7mdhA1 LEU 127 HD23 0.11 0.01 -0.18 -0.04 0.89 0.80 7mdhA1 LEU 128 H 0.08 0.87 0.27 -0.55 8.37 9.04 7mdhA1 LEU 128 HA 0.06 -0.04 0.88 -0.75 4.35 4.50 7mdhA1 LEU 128 HB2 0.35 -0.01 0.23 -0.04 1.64 2.16 7mdhA1 LEU 128 HB3 0.08 -0.00 0.04 -0.04 1.64 1.72 7mdhA1 LEU 128 HG 0.02 0.20 -0.17 -0.04 1.64 1.65 7mdhA1 LEU 128 HD13 0.04 0.02 -0.11 -0.04 0.93 0.84 7mdhA1 LEU 128 HD23 -0.08 -0.01 -0.32 -0.04 0.89 0.44 7mdhA1 ILE 129 H 0.07 0.38 0.14 -0.55 8.25 8.29 7mdhA1 ILE 129 HA 0.10 -0.00 0.55 -0.75 4.18 4.07 7mdhA1 ILE 129 HB 0.05 0.28 0.08 -0.04 1.89 2.26 7mdhA1 ILE 129 HG12 0.04 -0.03 -0.16 -0.04 1.49 1.30 7mdhA1 ILE 129 HG13 0.04 0.07 -0.17 -0.04 1.21 1.11 7mdhA1 ILE 129 HG23 0.05 -0.05 -0.07 -0.04 0.93 0.82 7mdhA1 ILE 129 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.73 7mdhA1 GLY 130 H 0.06 -0.01 -0.33 -0.55 8.43 7.60 7mdhA1 GLY 130 HA2 0.06 -0.04 0.32 -0.51 4.01 3.84 7mdhA1 GLY 130 HA3 0.03 -0.05 0.18 -0.51 4.01 3.66 7mdhA1 ALA 131 H 0.08 0.21 0.20 -0.55 8.40 8.35 7mdhA1 ALA 131 HA 0.17 0.06 0.42 -0.75 4.34 4.23 7mdhA1 ALA 131 HB3 0.19 0.08 -0.06 -0.04 1.41 1.58 7mdhA1 LYS 132 H 0.10 0.16 0.11 -0.55 8.42 8.23 7mdhA1 LYS 132 HA 0.05 0.07 0.61 -0.75 4.32 4.30 7mdhA1 LYS 132 HB2 0.06 -0.02 0.12 -0.04 1.87 1.98 7mdhA1 LYS 132 HB3 0.04 0.12 -0.02 -0.04 1.79 1.89 7mdhA1 LYS 132 HG2 0.04 0.02 0.01 -0.04 1.46 1.49 7mdhA1 LYS 132 HG3 0.04 0.02 0.05 -0.04 1.46 1.52 7mdhA1 LYS 132 HD2 0.05 -0.11 -0.18 -0.04 1.69 1.41 7mdhA1 LYS 132 HD3 0.05 0.05 -0.02 -0.04 1.68 1.72 7mdhA1 LYS 132 HE2 0.03 0.06 -0.01 -0.04 2.99 3.02 7mdhA1 LYS 132 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 7mdhA1 PRO 133 HA 0.03 0.04 0.47 -0.51 4.44 4.47 7mdhA1 PRO 133 HB2 0.03 0.09 -0.03 -0.04 2.28 2.32 7mdhA1 PRO 133 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 7mdhA1 PRO 133 HG2 0.03 0.04 -0.05 -0.04 2.03 2.00 7mdhA1 PRO 133 HG3 0.03 0.02 0.05 -0.04 2.03 2.09 7mdhA1 PRO 133 HD2 0.04 0.04 0.23 -0.04 3.68 3.95 7mdhA1 PRO 133 HD3 0.04 0.16 0.27 -0.04 3.65 4.08 7mdhA1 ARG 134 H 0.02 0.08 0.12 -0.55 8.46 8.13 7mdhA1 ARG 134 HA 0.02 -0.01 0.40 -0.75 4.34 4.00 7mdhA1 ARG 134 HB2 0.01 -0.05 0.17 -0.04 1.90 1.99 7mdhA1 ARG 134 HB3 0.01 -0.00 0.21 -0.04 1.80 1.97 7mdhA1 ARG 134 HG2 0.00 0.09 -0.02 -0.04 1.67 1.70 7mdhA1 ARG 134 HG3 0.00 -0.01 0.03 -0.04 1.67 1.65 7mdhA1 ARG 134 HD2 -0.00 -0.06 0.07 -0.04 3.22 3.18 7mdhA1 ARG 134 HD3 -0.00 -0.02 0.06 -0.04 3.22 3.21 7mdhA1 GLY 135 H 0.02 0.06 0.21 -0.55 8.43 8.17 7mdhA1 GLY 135 HA2 0.01 0.06 0.28 -0.51 4.01 3.86 7mdhA1 GLY 135 HA3 0.01 0.03 0.30 -0.51 4.01 3.84 7mdhA1 PRO 136 HA 0.01 0.02 0.50 -0.51 4.44 4.46 7mdhA1 PRO 136 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 7mdhA1 PRO 136 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 7mdhA1 PRO 136 HG2 0.01 0.05 0.12 -0.04 2.03 2.16 7mdhA1 PRO 136 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 7mdhA1 PRO 136 HD2 0.01 0.07 0.18 -0.04 3.68 3.89 7mdhA1 PRO 136 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 7mdhA1 GLY 137 H 0.00 0.14 0.17 -0.55 8.43 8.20 7mdhA1 GLY 137 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.79 7mdhA1 GLY 137 HA3 0.00 0.04 0.36 -0.51 4.01 3.91 7mdhA1 MET 138 H 0.00 0.25 -0.23 -0.55 8.47 7.94 7mdhA1 MET 138 HA 0.00 0.16 0.83 -0.75 4.52 4.76 7mdhA1 MET 138 HB2 0.01 0.03 -0.34 -0.04 2.15 1.81 7mdhA1 MET 138 HB3 0.01 0.00 -0.04 -0.04 2.03 1.96 7mdhA1 MET 138 HG2 0.01 0.02 -0.23 -0.04 2.63 2.38 7mdhA1 MET 138 HG3 0.01 0.04 -0.04 -0.04 2.56 2.53 7mdhA1 MET 138 HE3 0.02 0.04 -0.03 -0.04 2.10 2.09 7mdhA1 GLU 139 H -0.00 0.20 0.11 -0.55 8.60 8.36 7mdhA1 GLU 139 HA -0.01 0.11 0.49 -0.75 4.29 4.12 7mdhA1 GLU 139 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.05 7mdhA1 GLU 139 HB3 -0.01 0.12 0.09 -0.04 1.99 2.15 7mdhA1 GLU 139 HG2 -0.01 -0.28 0.11 -0.04 2.34 2.12 7mdhA1 GLU 139 HG3 -0.01 0.10 0.05 -0.04 2.34 2.43 7mdhA1 ARG 140 H -0.02 0.21 0.19 -0.55 8.46 8.29 7mdhA1 ARG 140 HA -0.01 0.06 0.37 -0.75 4.34 4.00 7mdhA1 ARG 140 HB2 -0.02 0.11 0.26 -0.04 1.90 2.21 7mdhA1 ARG 140 HB3 -0.03 -0.02 0.00 -0.04 1.80 1.71 7mdhA1 ARG 140 HG2 -0.03 0.14 -0.00 -0.04 1.67 1.74 7mdhA1 ARG 140 HG3 -0.02 -0.07 -0.11 -0.04 1.67 1.43 7mdhA1 ARG 140 HD2 -0.02 -0.07 0.11 -0.04 3.22 3.20 7mdhA1 ARG 140 HD3 -0.02 0.07 0.12 -0.04 3.22 3.34 7mdhA1 ALA 141 H -0.02 0.05 -0.43 -0.55 8.40 7.45 7mdhA1 ALA 141 HA -0.02 0.09 0.39 -0.75 4.34 4.05 7mdhA1 ALA 141 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 7mdhA1 ALA 142 H -0.00 0.36 -0.12 -0.55 8.40 8.09 7mdhA1 ALA 142 HA 0.02 0.07 0.45 -0.75 4.34 4.13 7mdhA1 ALA 142 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 7mdhA1 LEU 143 H 0.01 0.31 -0.21 -0.55 8.37 7.93 7mdhA1 LEU 143 HA 0.03 0.02 0.34 -0.75 4.35 3.99 7mdhA1 LEU 143 HB2 0.01 -0.02 0.02 -0.04 1.64 1.61 7mdhA1 LEU 143 HB3 0.01 0.11 0.09 -0.04 1.64 1.81 7mdhA1 LEU 143 HG 0.02 0.06 -0.13 -0.04 1.64 1.55 7mdhA1 LEU 143 HD13 0.03 0.00 -0.09 -0.04 0.93 0.83 7mdhA1 LEU 143 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 7mdhA1 LEU 144 H 0.01 0.44 -0.17 -0.55 8.37 8.10 7mdhA1 LEU 144 HA 0.02 -0.02 0.36 -0.75 4.35 3.95 7mdhA1 LEU 144 HB2 0.01 0.16 0.15 -0.04 1.64 1.92 7mdhA1 LEU 144 HB3 0.03 0.03 -0.07 -0.04 1.64 1.59 7mdhA1 LEU 144 HG -0.01 0.07 0.08 -0.04 1.64 1.75 7mdhA1 LEU 144 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.78 7mdhA1 LEU 144 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.83 7mdhA1 ASP 145 H 0.05 0.43 -0.17 -0.55 8.40 8.17 7mdhA1 ASP 145 HA 0.13 0.05 0.40 -0.75 4.63 4.45 7mdhA1 ASP 145 HB2 0.12 0.05 0.13 -0.04 2.71 2.97 7mdhA1 ASP 145 HB3 0.07 0.04 0.19 -0.04 2.70 2.95 7mdhA1 ILE 146 H 0.05 0.59 0.03 -0.55 8.25 8.37 7mdhA1 ILE 146 HA 0.04 0.02 0.39 -0.75 4.18 3.87 7mdhA1 ILE 146 HB 0.05 0.04 0.16 -0.04 1.89 2.09 7mdhA1 ILE 146 HG12 0.03 -0.04 0.06 -0.04 1.49 1.49 7mdhA1 ILE 146 HG13 0.04 0.26 0.17 -0.04 1.21 1.64 7mdhA1 ILE 146 HG23 0.04 -0.03 -0.06 -0.04 0.93 0.85 7mdhA1 ILE 146 HD13 0.03 -0.04 -0.08 -0.04 0.88 0.75 7mdhA1 ASN 147 H 0.07 0.72 0.01 -0.55 8.53 8.79 7mdhA1 ASN 147 HA 0.16 -0.04 0.60 -0.75 4.76 4.73 7mdhA1 ASN 147 HB2 0.06 0.14 0.14 -0.04 2.88 3.19 7mdhA1 ASN 147 HB3 0.15 -0.01 -0.03 -0.04 2.79 2.85 7mdhA1 ASN 147 HD21 0.06 0.20 0.10 -0.04 7.03 7.34 7mdhA1 ASN 147 HD22 0.04 -0.00 0.07 -0.04 7.74 7.81 7mdhA1 GLY 148 H 0.08 0.70 -0.04 -0.55 8.43 8.62 7mdhA1 GLY 148 HA2 0.10 -0.04 0.38 -0.51 4.01 3.95 7mdhA1 GLY 148 HA3 0.08 0.15 0.35 -0.51 4.01 4.07 7mdhA1 GLN 149 H 0.07 0.52 -0.44 -0.55 8.47 8.07 7mdhA1 GLN 149 HA 0.03 0.06 0.47 -0.75 4.36 4.17 7mdhA1 GLN 149 HB2 0.01 0.21 0.14 -0.04 2.15 2.47 7mdhA1 GLN 149 HB3 0.03 0.06 0.08 -0.04 2.02 2.16 7mdhA1 GLN 149 HG2 0.01 -0.06 0.01 -0.04 2.40 2.32 7mdhA1 GLN 149 HG3 -0.02 0.00 0.10 -0.04 2.39 2.44 7mdhA1 GLN 149 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 7mdhA1 GLN 149 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 7mdhA1 ILE 150 H 0.13 0.39 -0.27 -0.55 8.25 7.95 7mdhA1 ILE 150 HA 0.02 0.03 0.53 -0.75 4.18 4.00 7mdhA1 ILE 150 HB 0.18 0.19 0.23 -0.04 1.89 2.45 7mdhA1 ILE 150 HG12 0.03 -0.06 0.04 -0.04 1.49 1.45 7mdhA1 ILE 150 HG13 0.07 0.39 0.20 -0.04 1.21 1.83 7mdhA1 ILE 150 HG23 -0.15 -0.04 -0.12 -0.04 0.93 0.58 7mdhA1 ILE 150 HD13 0.06 -0.06 -0.01 -0.04 0.88 0.83 7mdhA1 PHE 151 H 0.39 0.53 -0.03 -0.55 8.34 8.68 7mdhA1 PHE 151 HA 0.08 -0.01 0.52 -0.75 4.62 4.45 7mdhA1 PHE 151 HB2 0.05 0.08 0.09 -0.04 3.15 3.34 7mdhA1 PHE 151 HB3 0.07 0.08 0.02 -0.04 3.06 3.19 7mdhA1 PHE 151 HD2 0.07 0.13 -0.04 -0.04 7.28 7.40 7mdhA1 PHE 151 HE2 0.05 -0.04 -0.01 -0.04 7.38 7.34 7mdhA1 PHE 151 HZ 0.05 -0.05 -0.07 -0.04 7.32 7.21 7mdhA1 ALA 152 H 0.14 0.36 -0.33 -0.55 8.40 8.03 7mdhA1 ALA 152 HA 0.09 0.20 0.38 -0.75 4.34 4.26 7mdhA1 ALA 152 HB3 0.05 0.05 0.12 -0.04 1.41 1.59 7mdhA1 ASP 153 H 0.05 0.34 -0.26 -0.55 8.40 7.98 7mdhA1 ASP 153 HA 0.07 0.09 0.46 -0.75 4.63 4.50 7mdhA1 ASP 153 HB2 0.05 0.05 0.14 -0.04 2.71 2.91 7mdhA1 ASP 153 HB3 0.02 0.12 0.18 -0.04 2.70 2.97 7mdhA1 GLN 154 H -0.00 0.44 -0.14 -0.55 8.47 8.21 7mdhA1 GLN 154 HA -0.00 -0.06 0.46 -0.75 4.36 4.01 7mdhA1 GLN 154 HB2 -0.07 0.08 0.12 -0.04 2.15 2.23 7mdhA1 GLN 154 HB3 0.20 -0.03 -0.02 -0.04 2.02 2.13 7mdhA1 GLN 154 HG2 -0.08 -0.11 0.00 -0.04 2.40 2.17 7mdhA1 GLN 154 HG3 -0.13 0.27 0.08 -0.04 2.39 2.57 7mdhA1 GLN 154 HE21 -0.20 -0.12 -0.08 -0.04 6.97 6.53 7mdhA1 GLN 154 HE22 -0.14 -0.02 -0.06 -0.04 7.69 7.43 7mdhA1 GLY 155 H 0.09 0.58 -0.36 -0.55 8.43 8.19 7mdhA1 GLY 155 HA2 0.15 -0.04 0.31 -0.51 4.01 3.92 7mdhA1 GLY 155 HA3 0.11 0.24 0.29 -0.51 4.01 4.14 7mdhA1 LYS 156 H 0.05 0.28 -0.32 -0.55 8.42 7.88 7mdhA1 LYS 156 HA 0.07 0.24 0.54 -0.75 4.32 4.42 7mdhA1 LYS 156 HB2 0.13 0.02 0.17 -0.04 1.87 2.15 7mdhA1 LYS 156 HB3 0.17 -0.09 0.06 -0.04 1.79 1.88 7mdhA1 LYS 156 HG2 0.06 0.12 0.12 -0.04 1.46 1.72 7mdhA1 LYS 156 HG3 0.07 0.43 0.19 -0.04 1.46 2.11 7mdhA1 LYS 156 HD2 0.10 -0.10 0.01 -0.04 1.69 1.66 7mdhA1 LYS 156 HD3 0.09 -0.06 0.03 -0.04 1.68 1.70 7mdhA1 LYS 156 HE2 0.04 0.06 0.02 -0.04 2.99 3.07 7mdhA1 LYS 156 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 7mdhA1 ALA 157 H -0.19 0.45 -0.14 -0.55 8.40 7.98 7mdhA1 ALA 157 HA -0.62 -0.00 0.35 -0.75 4.34 3.31 7mdhA1 ALA 157 HB3 -0.72 -0.00 -0.13 -0.04 1.41 0.52 7mdhA1 LEU 158 H 0.08 0.66 -0.22 -0.55 8.37 8.35 7mdhA1 LEU 158 HA 0.04 -0.07 0.31 -0.75 4.35 3.88 7mdhA1 LEU 158 HB2 0.04 0.17 0.07 -0.04 1.64 1.87 7mdhA1 LEU 158 HB3 -0.06 0.05 -0.13 -0.04 1.64 1.45 7mdhA1 LEU 158 HG -0.17 0.01 -0.04 -0.04 1.64 1.39 7mdhA1 LEU 158 HD13 -0.13 -0.01 -0.17 -0.04 0.93 0.57 7mdhA1 LEU 158 HD23 -0.60 -0.02 -0.10 -0.04 0.89 0.13 7mdhA1 ASN 159 H 0.05 0.51 -0.22 -0.55 8.53 8.33 7mdhA1 ASN 159 HA 0.04 0.01 0.25 -0.75 4.76 4.31 7mdhA1 ASN 159 HB2 0.06 0.22 0.27 -0.04 2.88 3.39 7mdhA1 ASN 159 HB3 0.06 0.06 0.17 -0.04 2.79 3.04 7mdhA1 ASN 159 HD21 0.03 -0.11 -0.02 -0.04 7.03 6.88 7mdhA1 ASN 159 HD22 0.04 0.05 -0.10 -0.04 7.74 7.69 7mdhA1 ALA 160 H 0.07 0.54 -0.20 -0.55 8.40 8.27 7mdhA1 ALA 160 HA 0.07 -0.01 0.42 -0.75 4.34 4.06 7mdhA1 ALA 160 HB3 0.18 -0.04 0.09 -0.04 1.41 1.59 7mdhA1 VAL 161 H 0.07 0.57 -0.01 -0.55 8.24 8.32 7mdhA1 VAL 161 HA 0.05 0.26 1.23 -0.75 4.13 4.92 7mdhA1 VAL 161 HB 0.07 -0.11 0.03 -0.04 2.12 2.07 7mdhA1 VAL 161 HG13 0.13 0.02 -0.12 -0.04 0.97 0.96 7mdhA1 VAL 161 HG23 0.09 0.09 -0.40 -0.04 0.95 0.70 7mdhA1 ALA 162 H 0.04 0.27 0.14 -0.55 8.40 8.30 7mdhA1 ALA 162 HA 0.01 -0.09 0.56 -0.75 4.34 4.07 7mdhA1 ALA 162 HB3 -0.07 0.02 0.10 -0.04 1.41 1.42 7mdhA1 SER 163 H -0.05 0.30 0.01 -0.55 8.46 8.17 7mdhA1 SER 163 HA -0.03 0.02 0.40 -0.75 4.49 4.12 7mdhA1 SER 163 HB2 -0.05 0.06 -0.06 -0.04 3.95 3.85 7mdhA1 SER 163 HB3 -0.09 0.23 -0.01 -0.04 3.93 4.01 7mdhA1 LYS 164 H -0.03 0.08 0.16 -0.55 8.42 8.08 7mdhA1 LYS 164 HA -0.03 0.23 0.42 -0.75 4.32 4.19 7mdhA1 LYS 164 HB2 -0.02 -0.10 0.12 -0.04 1.87 1.82 7mdhA1 LYS 164 HB3 -0.02 0.05 0.16 -0.04 1.79 1.93 7mdhA1 LYS 164 HG2 -0.01 -0.02 0.09 -0.04 1.46 1.48 7mdhA1 LYS 164 HG3 -0.01 -0.08 0.08 -0.04 1.46 1.41 7mdhA1 LYS 164 HD2 -0.00 0.12 0.10 -0.04 1.69 1.87 7mdhA1 LYS 164 HD3 -0.00 0.12 -0.05 -0.04 1.68 1.70 7mdhA1 LYS 164 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 7mdhA1 LYS 164 HE3 0.01 -0.14 0.04 -0.04 2.99 2.85 7mdhA1 ASN 165 H -0.08 0.01 -0.38 -0.55 8.53 7.54 7mdhA1 ASN 165 HA -0.09 0.22 0.89 -0.75 4.76 5.03 7mdhA1 ASN 165 HB2 -0.06 -0.05 -0.03 -0.04 2.88 2.70 7mdhA1 ASN 165 HB3 -0.09 -0.01 0.08 -0.04 2.79 2.72 7mdhA1 ASN 165 HD21 -0.07 -0.01 0.03 -0.04 7.03 6.94 7mdhA1 ASN 165 HD22 -0.08 -0.01 0.05 -0.04 7.74 7.66 7mdhA1 VAL 166 H -0.14 0.35 -0.42 -0.55 8.24 7.48 7mdhA1 VAL 166 HA -0.31 0.19 0.53 -0.75 4.13 3.79 7mdhA1 VAL 166 HB -0.17 0.12 0.04 -0.04 2.12 2.07 7mdhA1 VAL 166 HG13 -0.19 -0.02 -0.15 -0.04 0.97 0.57 7mdhA1 VAL 166 HG23 -0.27 -0.06 -0.54 -0.04 0.95 0.05 7mdhA1 LYS 167 H -0.70 0.55 0.40 -0.55 8.42 8.12 7mdhA1 LYS 167 HA -0.35 0.16 0.77 -0.75 4.32 4.14 7mdhA1 LYS 167 HB2 -1.68 -0.16 0.16 -0.04 1.87 0.15 7mdhA1 LYS 167 HB3 -0.60 0.02 0.09 -0.04 1.79 1.26 7mdhA1 LYS 167 HG2 -1.05 0.11 0.20 -0.04 1.46 0.68 7mdhA1 LYS 167 HG3 -1.38 -0.05 0.09 -0.04 1.46 0.08 7mdhA1 LYS 167 HD2 -0.22 0.03 0.02 -0.04 1.69 1.48 7mdhA1 LYS 167 HD3 -0.31 0.03 -0.24 -0.04 1.68 1.11 7mdhA1 LYS 167 HE2 -0.27 0.11 0.05 -0.04 2.99 2.83 7mdhA1 LYS 167 HE3 -0.19 -0.07 0.02 -0.04 2.99 2.70 7mdhA1 VAL 168 H -0.28 0.78 0.26 -0.55 8.24 8.45 7mdhA1 VAL 168 HA -0.16 0.18 1.14 -0.75 4.13 4.53 7mdhA1 VAL 168 HB -0.90 -0.03 0.09 -0.04 2.12 1.23 7mdhA1 VAL 168 HG13 -0.10 -0.03 -0.18 -0.04 0.97 0.62 7mdhA1 VAL 168 HG23 -0.60 0.05 -0.31 -0.04 0.95 0.04 7mdhA1 LEU 169 H 0.05 0.49 0.28 -0.55 8.37 8.65 7mdhA1 LEU 169 HA 0.12 0.17 0.97 -0.75 4.35 4.85 7mdhA1 LEU 169 HB2 0.10 -0.04 0.11 -0.04 1.64 1.77 7mdhA1 LEU 169 HB3 0.04 -0.09 -0.06 -0.04 1.64 1.48 7mdhA1 LEU 169 HG -0.02 0.03 -0.13 -0.04 1.64 1.47 7mdhA1 LEU 169 HD13 0.31 -0.00 -0.40 -0.04 0.93 0.79 7mdhA1 LEU 169 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 7mdhA1 VAL 170 H 0.09 0.83 0.36 -0.55 8.24 8.97 7mdhA1 VAL 170 HA 0.16 0.10 0.99 -0.75 4.13 4.63 7mdhA1 VAL 170 HB 0.03 -0.02 0.23 -0.04 2.12 2.32 7mdhA1 VAL 170 HG13 -0.12 -0.02 -0.08 -0.04 0.97 0.71 7mdhA1 VAL 170 HG23 0.20 0.02 -0.11 -0.04 0.95 1.02 7mdhA1 VAL 171 H 0.13 0.51 0.28 -0.55 8.24 8.61 7mdhA1 VAL 171 HA -0.02 0.08 0.85 -0.75 4.13 4.28 7mdhA1 VAL 171 HB 0.06 0.01 -0.05 -0.04 2.12 2.10 7mdhA1 VAL 171 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.88 7mdhA1 VAL 171 HG23 0.00 -0.00 -0.29 -0.04 0.95 0.62 7mdhA1 GLY 172 H 0.19 0.31 0.22 -0.55 8.43 8.61 7mdhA1 GLY 172 HA2 0.12 0.02 0.34 -0.51 4.01 3.97 7mdhA1 GLY 172 HA3 0.28 0.17 0.06 -0.51 4.01 4.00 7mdhA1 ASN 173 H 0.06 0.08 0.11 -0.55 8.53 8.24 7mdhA1 ASN 173 HA -0.02 -0.11 0.35 -0.75 4.76 4.24 7mdhA1 ASN 173 HB2 0.03 0.01 0.11 -0.04 2.88 3.00 7mdhA1 ASN 173 HB3 0.02 -0.01 0.04 -0.04 2.79 2.80 7mdhA1 ASN 173 HD21 0.11 -0.01 0.05 -0.04 7.03 7.13 7mdhA1 ASN 173 HD22 0.05 -0.01 0.06 -0.04 7.74 7.79 7mdhA1 PRO 174 HA -0.01 0.02 0.39 -0.51 4.44 4.33 7mdhA1 PRO 174 HB2 -0.05 -0.07 -0.01 -0.04 2.28 2.12 7mdhA1 PRO 174 HB3 -0.03 0.01 0.06 -0.04 2.02 2.03 7mdhA1 PRO 174 HG2 -0.02 0.06 0.03 -0.04 2.03 2.06 7mdhA1 PRO 174 HG3 -0.02 0.02 0.00 -0.04 2.03 2.00 7mdhA1 PRO 174 HD2 -0.04 0.09 0.19 -0.04 3.68 3.88 7mdhA1 PRO 174 HD3 -0.00 0.18 0.14 -0.04 3.65 3.93 7mdhA1 CYS 175 H 0.01 0.10 0.10 -0.55 8.50 8.16 7mdhA1 CYS 175 HA -0.15 0.38 0.34 -0.75 4.58 4.40 7mdhA1 CYS 175 HB2 -0.04 -0.16 0.10 -0.04 2.97 2.83 7mdhA1 CYS 175 HB3 -0.07 0.07 -0.06 -0.04 2.97 2.88 7mdhA1 ASN 176 H -0.02 0.04 0.05 -0.55 8.53 8.05 7mdhA1 ASN 176 HA -0.01 0.12 0.30 -0.75 4.76 4.42 7mdhA1 ASN 176 HB2 -0.02 -0.14 0.13 -0.04 2.88 2.81 7mdhA1 ASN 176 HB3 0.00 0.33 0.06 -0.04 2.79 3.14 7mdhA1 ASN 176 HD21 -0.11 0.18 0.13 -0.04 7.03 7.18 7mdhA1 ASN 176 HD22 -0.04 0.48 -0.06 -0.04 7.74 8.08 7mdhA1 THR 177 H -0.03 0.02 -0.21 -0.55 8.28 7.51 7mdhA1 THR 177 HA -0.01 0.08 0.33 -0.75 4.39 4.04 7mdhA1 THR 177 HB -0.04 0.01 -0.05 -0.04 4.32 4.20 7mdhA1 THR 177 HG23 0.00 0.04 -0.14 -0.04 1.22 1.07 7mdhA1 ASN 178 H -0.15 0.25 -0.51 -0.55 8.53 7.58 7mdhA1 ASN 178 HA -0.16 0.02 0.39 -0.75 4.76 4.25 7mdhA1 ASN 178 HB2 -0.55 0.17 0.20 -0.04 2.88 2.67 7mdhA1 ASN 178 HB3 -1.58 -0.10 -0.08 -0.04 2.79 0.99 7mdhA1 ASN 178 HD21 -0.15 -0.04 -0.72 -0.04 7.03 6.08 7mdhA1 ASN 178 HD22 -0.47 0.47 -0.42 -0.04 7.74 7.29 7mdhA1 ALA 179 H -0.10 0.66 -0.11 -0.55 8.40 8.31 7mdhA1 ALA 179 HA 0.15 0.04 0.37 -0.75 4.34 4.15 7mdhA1 ALA 179 HB3 0.09 0.01 -0.10 -0.04 1.41 1.36 7mdhA1 LEU 180 H -0.00 0.55 -0.13 -0.55 8.37 8.24 7mdhA1 LEU 180 HA -0.02 0.02 0.27 -0.75 4.35 3.87 7mdhA1 LEU 180 HB2 0.04 -0.13 0.03 -0.04 1.64 1.53 7mdhA1 LEU 180 HB3 0.01 0.09 0.12 -0.04 1.64 1.82 7mdhA1 LEU 180 HG 0.02 0.07 -0.28 -0.04 1.64 1.40 7mdhA1 LEU 180 HD13 0.08 -0.02 -0.09 -0.04 0.93 0.86 7mdhA1 LEU 180 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.84 7mdhA1 ILE 181 H -0.00 0.50 -0.22 -0.55 8.25 7.97 7mdhA1 ILE 181 HA 0.01 0.04 0.29 -0.75 4.18 3.77 7mdhA1 ILE 181 HB 0.06 0.04 0.09 -0.04 1.89 2.04 7mdhA1 ILE 181 HG12 0.04 -0.03 -0.05 -0.04 1.49 1.42 7mdhA1 ILE 181 HG13 0.02 0.19 0.12 -0.04 1.21 1.49 7mdhA1 ILE 181 HG23 0.07 0.04 -0.09 -0.04 0.93 0.91 7mdhA1 ILE 181 HD13 0.04 -0.07 -0.06 -0.04 0.88 0.75 7mdhA1 CYS 182 H 0.06 0.41 -0.40 -0.55 8.50 8.02 7mdhA1 CYS 182 HA 0.13 0.10 0.34 -0.75 4.58 4.40 7mdhA1 CYS 182 HB2 0.35 0.08 0.11 -0.04 2.97 3.47 7mdhA1 CYS 182 HB3 0.33 0.07 0.12 -0.04 2.97 3.45 7mdhA1 LEU 183 H -0.42 0.59 -0.04 -0.55 8.37 7.95 7mdhA1 LEU 183 HA -1.11 0.12 0.39 -0.75 4.35 3.00 7mdhA1 LEU 183 HB2 -1.15 0.03 0.09 -0.04 1.64 0.57 7mdhA1 LEU 183 HB3 -1.85 -0.02 0.09 -0.04 1.64 -0.18 7mdhA1 LEU 183 HG -0.55 -0.09 0.03 -0.04 1.64 0.99 7mdhA1 LEU 183 HD13 -0.16 -0.00 -0.02 -0.04 0.93 0.71 7mdhA1 LEU 183 HD23 -0.29 0.01 -0.22 -0.04 0.89 0.35 7mdhA1 LYS 184 H -0.18 0.45 -0.28 -0.55 8.42 7.86 7mdhA1 LYS 184 HA -0.12 -0.01 0.43 -0.75 4.32 3.87 7mdhA1 LYS 184 HB2 -0.04 0.11 0.16 -0.04 1.87 2.06 7mdhA1 LYS 184 HB3 -0.02 0.07 0.12 -0.04 1.79 1.92 7mdhA1 LYS 184 HG2 -0.05 0.11 0.02 -0.04 1.46 1.50 7mdhA1 LYS 184 HG3 -0.00 -0.12 0.01 -0.04 1.46 1.31 7mdhA1 LYS 184 HD2 -0.01 0.10 0.07 -0.04 1.69 1.80 7mdhA1 LYS 184 HD3 -0.07 -0.01 -0.00 -0.04 1.68 1.55 7mdhA1 LYS 184 HE2 0.07 -0.06 -0.04 -0.04 2.99 2.93 7mdhA1 LYS 184 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 7mdhA1 ASN 185 H -0.07 0.34 -0.47 -0.55 8.53 7.79 7mdhA1 ASN 185 HA -0.00 0.08 0.70 -0.75 4.76 4.79 7mdhA1 ASN 185 HB2 0.03 0.11 0.21 -0.04 2.88 3.20 7mdhA1 ASN 185 HB3 0.04 -0.09 0.16 -0.04 2.79 2.87 7mdhA1 ASN 185 HD21 0.03 0.32 0.16 -0.04 7.03 7.49 7mdhA1 ASN 185 HD22 0.02 0.57 0.18 -0.04 7.74 8.47 7mdhA1 ALA 186 H -0.09 0.35 -0.65 -0.55 8.40 7.46 7mdhA1 ALA 186 HA 0.03 0.09 0.77 -0.75 4.34 4.47 7mdhA1 ALA 186 HB3 0.12 0.02 0.06 -0.04 1.41 1.57 7mdhA1 PRO 187 HA -0.06 0.12 0.51 -0.51 4.44 4.51 7mdhA1 PRO 187 HB2 -0.01 -0.03 -0.02 -0.04 2.28 2.17 7mdhA1 PRO 187 HB3 -0.03 0.07 0.08 -0.04 2.02 2.10 7mdhA1 PRO 187 HG2 0.00 -0.04 0.03 -0.04 2.03 1.99 7mdhA1 PRO 187 HG3 0.00 0.02 0.01 -0.04 2.03 2.02 7mdhA1 PRO 187 HD2 0.01 0.16 -0.01 -0.04 3.68 3.80 7mdhA1 PRO 187 HD3 -0.01 0.21 -0.28 -0.04 3.65 3.53 7mdhA1 ASP 188 H 0.01 0.14 -0.17 -0.55 8.40 7.84 7mdhA1 ASP 188 HA -0.00 0.07 0.55 -0.75 4.63 4.49 7mdhA1 ASP 188 HB2 0.02 0.09 0.04 -0.04 2.71 2.81 7mdhA1 ASP 188 HB3 0.01 0.01 0.16 -0.04 2.70 2.84 7mdhA1 ILE 189 H 0.02 0.31 -0.76 -0.55 8.25 7.28 7mdhA1 ILE 189 HA 0.02 0.32 0.94 -0.75 4.18 4.71 7mdhA1 ILE 189 HB 0.20 0.06 0.00 -0.04 1.89 2.11 7mdhA1 ILE 189 HG12 0.00 0.14 -0.14 -0.04 1.49 1.45 7mdhA1 ILE 189 HG13 0.04 -0.18 -0.45 -0.04 1.21 0.58 7mdhA1 ILE 189 HG23 0.07 0.01 -0.19 -0.04 0.93 0.77 7mdhA1 ILE 189 HD13 0.04 0.02 -0.31 -0.04 0.88 0.59 7mdhA1 PRO 190 HA -0.02 -0.02 0.44 -0.51 4.44 4.32 7mdhA1 PRO 190 HB2 0.00 -0.05 0.17 -0.04 2.28 2.36 7mdhA1 PRO 190 HB3 -0.01 -0.05 0.13 -0.04 2.02 2.05 7mdhA1 PRO 190 HG2 -0.02 0.04 0.12 -0.04 2.03 2.12 7mdhA1 PRO 190 HG3 -0.01 0.02 0.10 -0.04 2.03 2.09 7mdhA1 PRO 190 HD2 -0.01 0.18 0.24 -0.04 3.68 4.05 7mdhA1 PRO 190 HD3 -0.01 0.31 0.27 -0.04 3.65 4.18 7mdhA1 ALA 191 H -0.12 0.16 0.24 -0.55 8.40 8.14 7mdhA1 ALA 191 HA -0.25 0.17 0.43 -0.75 4.34 3.93 7mdhA1 ALA 191 HB3 -0.75 -0.01 0.11 -0.04 1.41 0.73 7mdhA1 LYS 192 H -0.00 -0.04 -0.72 -0.55 8.42 7.10 7mdhA1 LYS 192 HA 0.11 -0.01 0.41 -0.75 4.32 4.07 7mdhA1 LYS 192 HB2 -0.01 -0.08 0.06 -0.04 1.87 1.80 7mdhA1 LYS 192 HB3 -0.01 0.10 -0.01 -0.04 1.79 1.83 7mdhA1 LYS 192 HG2 -0.23 0.02 -0.03 -0.04 1.46 1.18 7mdhA1 LYS 192 HG3 -0.12 -0.04 0.05 -0.04 1.46 1.31 7mdhA1 LYS 192 HD2 -0.05 -0.04 0.03 -0.04 1.69 1.58 7mdhA1 LYS 192 HD3 -0.08 0.05 0.01 -0.04 1.68 1.62 7mdhA1 LYS 192 HE2 -0.19 -0.00 0.05 -0.04 2.99 2.81 7mdhA1 LYS 192 HE3 -0.08 -0.03 0.03 -0.04 2.99 2.87 7mdhA1 ASN 193 H 0.10 0.55 -0.14 -0.55 8.53 8.50 7mdhA1 ASN 193 HA 0.11 0.07 0.45 -0.75 4.76 4.64 7mdhA1 ASN 193 HB2 -0.11 0.14 0.04 -0.04 2.88 2.91 7mdhA1 ASN 193 HB3 -0.19 -0.05 0.21 -0.04 2.79 2.73 7mdhA1 ASN 193 HD21 -0.07 -0.09 -0.02 -0.04 7.03 6.81 7mdhA1 ASN 193 HD22 -0.10 0.19 -0.14 -0.04 7.74 7.65 7mdhA1 PHE 194 H 0.31 0.26 -0.44 -0.55 8.34 7.92 7mdhA1 PHE 194 HA 0.04 0.21 0.95 -0.75 4.62 5.07 7mdhA1 PHE 194 HB2 -0.03 0.03 0.08 -0.04 3.15 3.19 7mdhA1 PHE 194 HB3 0.00 -0.10 -0.06 -0.04 3.06 2.86 7mdhA1 PHE 194 HD2 -0.02 -0.04 -0.07 -0.04 7.28 7.11 7mdhA1 PHE 194 HE2 -0.02 0.04 -0.25 -0.04 7.38 7.11 7mdhA1 PHE 194 HZ -0.04 0.06 -0.15 -0.04 7.32 7.15 7mdhA1 HIS 195 H 0.17 0.71 0.45 -0.55 8.41 9.19 7mdhA1 HIS 195 HA 0.05 0.46 1.07 -0.75 4.63 5.45 7mdhA1 HIS 195 HB2 0.03 -0.08 0.10 -0.04 3.26 3.26 7mdhA1 HIS 195 HB3 -0.00 -0.14 -0.07 -0.04 3.20 2.94 7mdhA1 HIS 195 HD2 0.01 0.22 -0.24 -0.04 6.97 6.90 7mdhA1 HIS 195 HE1 -0.41 -0.05 -0.18 -0.04 7.75 7.07 7mdhA1 ALA 196 H 0.06 0.61 0.27 -0.55 8.40 8.80 7mdhA1 ALA 196 HA 0.00 0.18 0.78 -0.75 4.34 4.55 7mdhA1 ALA 196 HB3 -0.02 -0.05 -0.10 -0.04 1.41 1.20 7mdhA1 LEU 197 H -0.06 0.68 0.23 -0.55 8.37 8.67 7mdhA1 LEU 197 HA -0.07 0.06 0.60 -0.75 4.35 4.18 7mdhA1 LEU 197 HB2 -0.12 0.03 0.14 -0.04 1.64 1.65 7mdhA1 LEU 197 HB3 -0.11 -0.16 -0.02 -0.04 1.64 1.31 7mdhA1 LEU 197 HG -0.03 0.14 -0.16 -0.04 1.64 1.55 7mdhA1 LEU 197 HD13 -0.06 -0.00 -0.07 -0.04 0.93 0.75 7mdhA1 LEU 197 HD23 -0.01 -0.01 -0.21 -0.04 0.89 0.61 7mdhA1 THR 198 H -0.09 0.20 0.24 -0.55 8.28 8.08 7mdhA1 THR 198 HA -0.22 0.17 0.83 -0.75 4.39 4.41 7mdhA1 THR 198 HB -0.04 -0.04 0.00 -0.04 4.32 4.21 7mdhA1 THR 198 HG23 -0.08 0.04 -0.28 -0.04 1.22 0.86 7mdhA1 ARG 199 H -0.07 0.10 0.10 -0.55 8.46 8.04 7mdhA1 ARG 199 HA -0.02 0.10 0.37 -0.75 4.34 4.04 7mdhA1 ARG 199 HB2 -0.05 0.13 0.15 -0.04 1.90 2.10 7mdhA1 ARG 199 HB3 -0.07 -0.02 0.02 -0.04 1.80 1.69 7mdhA1 ARG 199 HG2 -0.09 0.11 -0.00 -0.04 1.67 1.65 7mdhA1 ARG 199 HG3 -0.07 -0.07 -0.06 -0.04 1.67 1.43 7mdhA1 ARG 199 HD2 -0.01 -0.19 0.15 -0.04 3.22 3.13 7mdhA1 ARG 199 HD3 0.02 0.10 0.07 -0.04 3.22 3.36 7mdhA1 LEU 200 H -0.06 0.11 -0.33 -0.55 8.37 7.54 7mdhA1 LEU 200 HA -0.05 0.09 0.37 -0.75 4.35 4.01 7mdhA1 LEU 200 HB2 -0.04 0.02 0.05 -0.04 1.64 1.63 7mdhA1 LEU 200 HB3 0.01 -0.01 0.00 -0.04 1.64 1.60 7mdhA1 LEU 200 HG 0.01 0.03 -0.31 -0.04 1.64 1.33 7mdhA1 LEU 200 HD13 -0.04 -0.00 -0.09 -0.04 0.93 0.75 7mdhA1 LEU 200 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 7mdhA1 ASP 201 H 0.02 0.16 -0.24 -0.55 8.40 7.80 7mdhA1 ASP 201 HA 0.01 0.04 0.36 -0.75 4.63 4.28 7mdhA1 ASP 201 HB2 0.05 0.14 0.08 -0.04 2.71 2.93 7mdhA1 ASP 201 HB3 0.01 0.02 -0.04 -0.04 2.70 2.65 7mdhA1 GLU 202 H -0.00 0.33 -0.30 -0.55 8.60 8.09 7mdhA1 GLU 202 HA 0.04 0.03 0.33 -0.75 4.29 3.95 7mdhA1 GLU 202 HB2 0.03 -0.07 -0.01 -0.04 2.09 1.99 7mdhA1 GLU 202 HB3 0.01 0.09 0.18 -0.04 1.99 2.22 7mdhA1 GLU 202 HG2 0.03 0.02 -0.30 -0.04 2.34 2.04 7mdhA1 GLU 202 HG3 0.07 0.01 -0.12 -0.04 2.34 2.27 7mdhA1 ASN 203 H -0.02 0.69 0.02 -0.55 8.53 8.68 7mdhA1 ASN 203 HA -0.05 0.05 0.36 -0.75 4.76 4.37 7mdhA1 ASN 203 HB2 -0.06 0.09 0.18 -0.04 2.88 3.05 7mdhA1 ASN 203 HB3 -0.11 -0.03 -0.02 -0.04 2.79 2.58 7mdhA1 ASN 203 HD21 -0.10 0.02 -0.07 -0.04 7.03 6.84 7mdhA1 ASN 203 HD22 -0.10 -0.06 -0.05 -0.04 7.74 7.49 7mdhA1 ARG 204 H -0.01 0.58 -0.16 -0.55 8.46 8.32 7mdhA1 ARG 204 HA 0.01 0.02 0.43 -0.75 4.34 4.03 7mdhA1 ARG 204 HB2 0.01 0.07 0.10 -0.04 1.90 2.03 7mdhA1 ARG 204 HB3 0.02 -0.02 -0.01 -0.04 1.80 1.76 7mdhA1 ARG 204 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.59 7mdhA1 ARG 204 HG3 -0.02 0.07 0.00 -0.04 1.67 1.68 7mdhA1 ARG 204 HD2 -0.00 -0.03 -0.15 -0.04 3.22 2.99 7mdhA1 ARG 204 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.17 7mdhA1 ALA 205 H 0.05 0.49 -0.33 -0.55 8.40 8.06 7mdhA1 ALA 205 HA 0.22 -0.03 0.39 -0.75 4.34 4.17 7mdhA1 ALA 205 HB3 0.15 0.04 0.08 -0.04 1.41 1.64 7mdhA1 LYS 206 H 0.08 0.72 -0.06 -0.55 8.42 8.61 7mdhA1 LYS 206 HA 0.11 0.01 0.38 -0.75 4.32 4.06 7mdhA1 LYS 206 HB2 -0.01 0.11 0.15 -0.04 1.87 2.08 7mdhA1 LYS 206 HB3 0.01 0.04 0.03 -0.04 1.79 1.83 7mdhA1 LYS 206 HG2 0.04 -0.04 -0.07 -0.04 1.46 1.35 7mdhA1 LYS 206 HG3 0.05 0.09 -0.06 -0.04 1.46 1.50 7mdhA1 LYS 206 HD2 -0.01 -0.06 -0.06 -0.04 1.69 1.52 7mdhA1 LYS 206 HD3 -0.03 -0.06 -0.07 -0.04 1.68 1.49 7mdhA1 LYS 206 HE2 -0.03 0.01 0.04 -0.04 2.99 2.97 7mdhA1 LYS 206 HE3 -0.02 0.09 -0.14 -0.04 2.99 2.88 7mdhA1 CYS 207 H 0.06 0.47 -0.31 -0.55 8.50 8.17 7mdhA1 CYS 207 HA 0.09 0.01 0.48 -0.75 4.58 4.40 7mdhA1 CYS 207 HB2 -0.01 0.02 0.11 -0.04 2.97 3.05 7mdhA1 CYS 207 HB3 0.05 0.15 0.17 -0.04 2.97 3.31 7mdhA1 GLN 208 H 0.18 0.57 -0.09 -0.55 8.47 8.59 7mdhA1 GLN 208 HA 0.20 0.01 0.47 -0.75 4.36 4.28 7mdhA1 GLN 208 HB2 0.43 0.12 0.12 -0.04 2.15 2.77 7mdhA1 GLN 208 HB3 0.54 -0.08 0.02 -0.04 2.02 2.46 7mdhA1 GLN 208 HG2 0.16 0.15 0.03 -0.04 2.40 2.70 7mdhA1 GLN 208 HG3 0.19 -0.06 -0.11 -0.04 2.39 2.37 7mdhA1 GLN 208 HE21 0.11 -0.00 -0.05 -0.04 6.97 6.99 7mdhA1 GLN 208 HE22 0.10 0.01 -0.07 -0.04 7.69 7.69 7mdhA1 LEU 209 H 0.20 0.46 -0.32 -0.55 8.37 8.17 7mdhA1 LEU 209 HA 0.06 -0.00 0.47 -0.75 4.35 4.12 7mdhA1 LEU 209 HB2 0.08 0.13 0.10 -0.04 1.64 1.91 7mdhA1 LEU 209 HB3 -0.00 -0.02 -0.06 -0.04 1.64 1.51 7mdhA1 LEU 209 HG 0.13 0.15 -0.04 -0.04 1.64 1.84 7mdhA1 LEU 209 HD13 0.14 -0.02 -0.11 -0.04 0.93 0.90 7mdhA1 LEU 209 HD23 -0.53 -0.03 -0.06 -0.04 0.89 0.22 7mdhA1 ALA 210 H 0.06 0.49 -0.16 -0.55 8.40 8.25 7mdhA1 ALA 210 HA -0.00 0.00 0.25 -0.75 4.34 3.83 7mdhA1 ALA 210 HB3 0.04 0.08 -0.05 -0.04 1.41 1.44 7mdhA1 LEU 211 H 0.04 0.50 -0.19 -0.55 8.37 8.17 7mdhA1 LEU 211 HA -0.01 0.04 0.37 -0.75 4.35 3.99 7mdhA1 LEU 211 HB2 0.05 0.10 0.13 -0.04 1.64 1.89 7mdhA1 LEU 211 HB3 0.02 -0.00 0.16 -0.04 1.64 1.78 7mdhA1 LEU 211 HG -0.03 -0.00 -0.14 -0.04 1.64 1.43 7mdhA1 LEU 211 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 7mdhA1 LEU 211 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 7mdhA1 LYS 212 H -0.16 0.47 -0.08 -0.55 8.42 8.10 7mdhA1 LYS 212 HA -0.40 -0.02 0.35 -0.75 4.32 3.50 7mdhA1 LYS 212 HB2 -1.11 0.00 0.15 -0.04 1.87 0.87 7mdhA1 LYS 212 HB3 -0.72 0.10 0.11 -0.04 1.79 1.25 7mdhA1 LYS 212 HG2 -2.43 -0.09 -0.01 -0.04 1.46 -1.11 7mdhA1 LYS 212 HG3 -0.76 0.01 -0.12 -0.04 1.46 0.55 7mdhA1 LYS 212 HD2 -0.66 0.07 0.13 -0.04 1.69 1.19 7mdhA1 LYS 212 HD3 -1.63 -0.03 0.04 -0.04 1.68 0.02 7mdhA1 LYS 212 HE2 -0.83 -0.08 0.05 -0.04 2.99 2.08 7mdhA1 LYS 212 HE3 -0.47 -0.01 0.06 -0.04 2.99 2.53 7mdhA1 ALA 213 H -0.16 0.40 -0.59 -0.55 8.40 7.51 7mdhA1 ALA 213 HA -0.15 0.07 0.65 -0.75 4.34 4.16 7mdhA1 ALA 213 HB3 -0.08 -0.02 0.02 -0.04 1.41 1.28 7mdhA1 GLY 214 H -0.10 0.64 -0.28 -0.55 8.43 8.15 7mdhA1 GLY 214 HA2 -0.05 -0.01 0.34 -0.51 4.01 3.78 7mdhA1 GLY 214 HA3 -0.06 -0.06 0.35 -0.51 4.01 3.73 7mdhA1 VAL 215 H -0.02 0.65 -0.12 -0.55 8.24 8.20 7mdhA1 VAL 215 HA 0.01 0.11 0.84 -0.75 4.13 4.33 7mdhA1 VAL 215 HB -0.02 0.03 -0.14 -0.04 2.12 1.95 7mdhA1 VAL 215 HG13 0.02 -0.06 -0.19 -0.04 0.97 0.69 7mdhA1 VAL 215 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.86 7mdhA1 PHE 216 H 0.12 0.12 0.10 -0.55 8.34 8.14 7mdhA1 PHE 216 HA -0.18 0.13 0.49 -0.75 4.62 4.31 7mdhA1 PHE 216 HB2 -0.14 0.08 0.10 -0.04 3.15 3.15 7mdhA1 PHE 216 HB3 -0.14 -0.04 0.03 -0.04 3.06 2.88 7mdhA1 PHE 216 HD2 -0.26 0.06 0.01 -0.04 7.28 7.05 7mdhA1 PHE 216 HE2 -0.32 0.04 -0.00 -0.04 7.38 7.06 7mdhA1 PHE 216 HZ -0.32 0.03 -0.01 -0.04 7.32 6.99 7mdhA1 TYR 217 H -1.19 0.16 0.15 -0.55 8.29 6.85 7mdhA1 TYR 217 HA -0.16 0.15 0.36 -0.75 4.56 4.16 7mdhA1 TYR 217 HB2 -0.22 0.03 0.05 -0.04 3.06 2.89 7mdhA1 TYR 217 HB3 -0.21 0.03 0.09 -0.04 2.98 2.85 7mdhA1 TYR 217 HD2 -0.36 0.05 -0.14 -0.04 7.15 6.65 7mdhA1 TYR 217 HE2 -0.17 0.02 -0.02 -0.04 6.85 6.64 7mdhA1 ASP 218 H -0.33 0.04 -0.46 -0.55 8.40 7.10 7mdhA1 ASP 218 HA 0.03 0.22 0.70 -0.75 4.63 4.83 7mdhA1 ASP 218 HB2 0.06 0.06 0.14 -0.04 2.71 2.93 7mdhA1 ASP 218 HB3 0.08 -0.02 0.03 -0.04 2.70 2.76 7mdhA1 LYS 219 H -0.00 0.42 -0.33 -0.55 8.42 7.95 7mdhA1 LYS 219 HA 0.01 0.19 0.83 -0.75 4.32 4.60 7mdhA1 LYS 219 HB2 0.02 0.15 0.02 -0.04 1.87 2.02 7mdhA1 LYS 219 HB3 0.01 -0.05 0.12 -0.04 1.79 1.83 7mdhA1 LYS 219 HG2 0.03 0.06 -0.04 -0.04 1.46 1.46 7mdhA1 LYS 219 HG3 0.07 -0.12 -0.23 -0.04 1.46 1.14 7mdhA1 LYS 219 HD2 0.04 -0.00 0.01 -0.04 1.69 1.69 7mdhA1 LYS 219 HD3 0.05 -0.17 0.07 -0.04 1.68 1.59 7mdhA1 LYS 219 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 7mdhA1 LYS 219 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 7mdhA1 VAL 220 H -0.00 0.22 -0.21 -0.55 8.24 7.70 7mdhA1 VAL 220 HA -0.01 0.19 0.96 -0.75 4.13 4.51 7mdhA1 VAL 220 HB 0.01 0.07 0.14 -0.04 2.12 2.30 7mdhA1 VAL 220 HG13 0.02 0.01 -0.02 -0.04 0.97 0.94 7mdhA1 VAL 220 HG23 0.01 0.01 -0.12 -0.04 0.95 0.81 7mdhA1 SER 221 H -0.05 0.64 0.25 -0.55 8.46 8.75 7mdhA1 SER 221 HA -0.10 0.16 0.67 -0.75 4.49 4.47 7mdhA1 SER 221 HB2 -0.18 -0.10 0.16 -0.04 3.95 3.78 7mdhA1 SER 221 HB3 -0.09 0.09 -0.27 -0.04 3.93 3.62 7mdhA1 ASN 222 H -0.42 0.16 0.18 -0.55 8.53 7.91 7mdhA1 ASN 222 HA -1.45 0.02 0.34 -0.75 4.76 2.92 7mdhA1 ASN 222 HB2 -0.37 -0.00 -0.02 -0.04 2.88 2.45 7mdhA1 ASN 222 HB3 -1.21 0.07 0.18 -0.04 2.79 1.79 7mdhA1 ASN 222 HD21 -0.57 1.07 0.42 -0.04 7.03 7.90 7mdhA1 ASN 222 HD22 -2.60 -0.12 0.05 -0.04 7.74 5.03 7mdhA1 VAL 223 H -0.11 0.08 -0.30 -0.55 8.24 7.36 7mdhA1 VAL 223 HA 0.20 0.18 0.76 -0.75 4.13 4.51 7mdhA1 VAL 223 HB 0.07 -0.04 -0.00 -0.04 2.12 2.10 7mdhA1 VAL 223 HG13 0.19 -0.02 -0.21 -0.04 0.97 0.89 7mdhA1 VAL 223 HG23 0.08 0.02 -0.15 -0.04 0.95 0.86 7mdhA1 THR 224 H 0.29 0.28 0.17 -0.55 8.28 8.47 7mdhA1 THR 224 HA 0.08 0.16 0.90 -0.75 4.39 4.78 7mdhA1 THR 224 HB 0.10 -0.05 0.02 -0.04 4.32 4.35 7mdhA1 THR 224 HG23 -1.18 -0.01 -0.36 -0.04 1.22 -0.37 7mdhA1 ILE 225 H -0.15 0.20 -0.00 -0.55 8.25 7.75 7mdhA1 ILE 225 HA 0.02 0.20 0.72 -0.75 4.18 4.37 7mdhA1 ILE 225 HB -0.06 -0.07 -0.01 -0.04 1.89 1.70 7mdhA1 ILE 225 HG12 0.02 -0.05 -0.40 -0.04 1.49 1.02 7mdhA1 ILE 225 HG13 0.00 -0.04 -0.30 -0.04 1.21 0.83 7mdhA1 ILE 225 HG23 -0.02 0.00 -0.25 -0.04 0.93 0.62 7mdhA1 ILE 225 HD13 0.00 0.05 -0.26 -0.04 0.88 0.63 7mdhA1 TRP 226 H 0.21 0.59 0.19 -0.55 7.97 8.41 7mdhA1 TRP 226 HA -0.15 0.56 0.90 -0.75 4.62 5.18 7mdhA1 TRP 226 HB2 -0.08 -0.04 0.11 -0.04 3.23 3.18 7mdhA1 TRP 226 HB3 0.03 -0.00 0.08 -0.04 3.23 3.30 7mdhA1 TRP 226 HD1 -0.02 0.13 -0.04 -0.04 7.22 7.24 7mdhA1 TRP 226 HE1 -0.04 -0.04 -0.04 -0.04 10.20 10.04 7mdhA1 TRP 226 HE3 0.18 0.03 0.07 -0.04 7.59 7.83 7mdhA1 TRP 226 HZ2 -0.28 0.03 -0.03 -0.04 7.44 7.12 7mdhA1 TRP 226 HZ3 -0.73 -0.01 0.01 -0.04 7.13 6.36 7mdhA1 TRP 226 HH2 -1.29 0.06 0.01 -0.04 7.19 5.93 7mdhA1 GLY 227 H -0.70 0.46 0.27 -0.55 8.43 7.91 7mdhA1 GLY 227 HA2 -2.83 0.05 0.33 -0.51 4.01 1.05 7mdhA1 GLY 227 HA3 -0.65 0.12 0.56 -0.51 4.01 3.53 7mdhA1 ASN 228 H -0.28 0.19 0.11 -0.55 8.53 8.00 7mdhA1 ASN 228 HA -0.13 0.12 0.73 -0.75 4.76 4.72 7mdhA1 ASN 228 HB2 -0.10 0.09 0.03 -0.04 2.88 2.86 7mdhA1 ASN 228 HB3 -0.09 -0.02 -0.05 -0.04 2.79 2.58 7mdhA1 ASN 228 HD21 -0.04 -0.00 -0.10 -0.04 7.03 6.85 7mdhA1 ASN 228 HD22 -0.05 0.00 -0.15 -0.04 7.74 7.50 7mdhA1 HIS 229 H 0.03 0.06 0.10 -0.55 8.41 8.06 7mdhA1 HIS 229 HA -0.08 0.14 0.59 -0.75 4.63 4.52 7mdhA1 HIS 229 HB2 -0.06 0.04 0.09 -0.04 3.26 3.28 7mdhA1 HIS 229 HB3 -0.06 -0.15 0.28 -0.04 3.20 3.23 7mdhA1 HIS 229 HD2 -0.06 0.00 0.06 -0.04 6.97 6.93 7mdhA1 HIS 229 HE1 -0.02 -0.01 0.03 -0.04 7.75 7.70 7mdhA1 SER 230 H -0.12 0.49 0.28 -0.55 8.46 8.56 7mdhA1 SER 230 HA -0.19 0.04 0.42 -0.75 4.49 4.01 7mdhA1 SER 230 HB2 -0.08 0.19 0.17 -0.04 3.95 4.18 7mdhA1 SER 230 HB3 -0.08 0.14 -0.14 -0.04 3.93 3.81 7mdhA1 THR 231 H -0.09 0.75 0.25 -0.55 8.28 8.64 7mdhA1 THR 231 HA -0.08 0.08 0.41 -0.75 4.39 4.04 7mdhA1 THR 231 HB -0.06 0.03 0.17 -0.04 4.32 4.41 7mdhA1 THR 231 HG23 -0.06 0.06 -0.14 -0.04 1.22 1.04 7mdhA1 THR 232 H -0.08 -0.11 -0.80 -0.55 8.28 6.74 7mdhA1 THR 232 HA -0.07 0.24 0.85 -0.75 4.39 4.65 7mdhA1 THR 232 HB -0.07 -0.00 0.04 -0.04 4.32 4.25 7mdhA1 THR 232 HG23 -0.06 -0.01 -0.09 -0.04 1.22 1.03 7mdhA1 GLN 233 H -0.09 0.48 0.03 -0.55 8.47 8.35 7mdhA1 GLN 233 HA -0.10 0.10 0.52 -0.75 4.36 4.13 7mdhA1 GLN 233 HB2 -0.05 -0.10 0.02 -0.04 2.15 1.99 7mdhA1 GLN 233 HB3 -0.06 -0.02 0.30 -0.04 2.02 2.20 7mdhA1 GLN 233 HG2 -0.09 0.39 0.22 -0.04 2.40 2.88 7mdhA1 GLN 233 HG3 -0.08 -0.01 -0.15 -0.04 2.39 2.12 7mdhA1 GLN 233 HE21 -0.05 -0.06 -0.11 -0.04 6.97 6.70 7mdhA1 GLN 233 HE22 -0.09 0.06 -0.10 -0.04 7.69 7.51 7mdhA1 VAL 234 H 0.00 0.42 0.23 -0.55 8.24 8.35 7mdhA1 VAL 234 HA -0.01 0.33 1.07 -0.75 4.13 4.76 7mdhA1 VAL 234 HB 0.13 -0.13 0.11 -0.04 2.12 2.19 7mdhA1 VAL 234 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 7mdhA1 VAL 234 HG23 -0.07 0.02 -0.34 -0.04 0.95 0.53 7mdhA1 PRO 235 HA 0.07 0.15 0.58 -0.51 4.44 4.72 7mdhA1 PRO 235 HB2 -0.54 -0.03 0.10 -0.04 2.28 1.76 7mdhA1 PRO 235 HB3 -0.33 0.04 0.01 -0.04 2.02 1.70 7mdhA1 PRO 235 HG2 -0.34 0.05 0.08 -0.04 2.03 1.78 7mdhA1 PRO 235 HG3 -0.15 0.01 -0.05 -0.04 2.03 1.79 7mdhA1 PRO 235 HD2 -0.08 0.08 0.20 -0.04 3.68 3.85 7mdhA1 PRO 235 HD3 -0.07 0.33 -0.08 -0.04 3.65 3.79 7mdhA1 ASP 236 H 0.27 0.83 0.40 -0.55 8.40 9.35 7mdhA1 ASP 236 HA 0.18 0.04 0.71 -0.75 4.63 4.80 7mdhA1 ASP 236 HB2 0.66 0.07 0.06 -0.04 2.71 3.45 7mdhA1 ASP 236 HB3 0.42 0.01 0.24 -0.04 2.70 3.32 7mdhA1 PHE 237 H 0.05 0.25 0.24 -0.55 8.34 8.33 7mdhA1 PHE 237 HA 0.24 0.19 0.67 -0.75 4.62 4.97 7mdhA1 PHE 237 HB2 0.06 0.01 0.05 -0.04 3.15 3.23 7mdhA1 PHE 237 HB3 0.36 0.06 0.02 -0.04 3.06 3.46 7mdhA1 PHE 237 HD2 0.22 0.08 -0.09 -0.04 7.28 7.45 7mdhA1 PHE 237 HE2 0.08 0.04 -0.04 -0.04 7.38 7.42 7mdhA1 PHE 237 HZ -0.70 -0.03 -0.07 -0.04 7.32 6.49 7mdhA1 LEU 238 H -0.45 0.03 -0.00 -0.55 8.37 7.40 7mdhA1 LEU 238 HA 0.02 0.07 0.39 -0.75 4.35 4.07 7mdhA1 LEU 238 HB2 -0.29 -0.09 0.11 -0.04 1.64 1.33 7mdhA1 LEU 238 HB3 -0.01 0.04 0.03 -0.04 1.64 1.67 7mdhA1 LEU 238 HG -0.01 -0.02 -0.01 -0.04 1.64 1.56 7mdhA1 LEU 238 HD13 0.01 0.02 -0.21 -0.04 0.93 0.70 7mdhA1 LEU 238 HD23 0.07 0.04 -0.17 -0.04 0.89 0.79 7mdhA1 ASN 239 H 0.18 0.01 -0.25 -0.55 8.53 7.93 7mdhA1 ASN 239 HA 0.22 0.16 0.66 -0.75 4.76 5.05 7mdhA1 ASN 239 HB2 0.46 -0.04 0.05 -0.04 2.88 3.31 7mdhA1 ASN 239 HB3 0.71 0.10 0.13 -0.04 2.79 3.70 7mdhA1 ASN 239 HD21 0.17 0.75 0.16 -0.04 7.03 8.07 7mdhA1 ASN 239 HD22 0.26 -0.15 0.03 -0.04 7.74 7.84 7mdhA1 ALA 240 H 0.20 0.00 -0.57 -0.55 8.40 7.48 7mdhA1 ALA 240 HA 0.09 0.35 0.47 -0.75 4.34 4.50 7mdhA1 ALA 240 HB3 0.18 0.02 0.13 -0.04 1.41 1.70 7mdhA1 LYS 241 H -0.03 0.49 0.15 -0.55 8.42 8.48 7mdhA1 LYS 241 HA 0.01 0.16 0.81 -0.75 4.32 4.55 7mdhA1 LYS 241 HB2 -0.10 -0.09 -0.19 -0.04 1.87 1.45 7mdhA1 LYS 241 HB3 -0.04 -0.09 -0.30 -0.04 1.79 1.32 7mdhA1 LYS 241 HG2 -0.00 -0.00 -0.39 -0.04 1.46 1.03 7mdhA1 LYS 241 HG3 -0.07 0.17 -0.33 -0.04 1.46 1.19 7mdhA1 LYS 241 HD2 -0.12 -0.04 -0.16 -0.04 1.69 1.33 7mdhA1 LYS 241 HD3 -0.04 0.00 -0.29 -0.04 1.68 1.32 7mdhA1 LYS 241 HE2 0.01 -0.02 -0.11 -0.04 2.99 2.83 7mdhA1 LYS 241 HE3 -0.05 0.06 -0.06 -0.04 2.99 2.91 7mdhA1 ILE 242 H -0.00 0.78 0.02 -0.55 8.25 8.50 7mdhA1 ILE 242 HA -0.01 0.18 0.94 -0.75 4.18 4.53 7mdhA1 ILE 242 HB -0.01 0.04 0.05 -0.04 1.89 1.94 7mdhA1 ILE 242 HG12 -0.01 0.02 -0.11 -0.04 1.49 1.35 7mdhA1 ILE 242 HG13 0.00 -0.11 -0.50 -0.04 1.21 0.57 7mdhA1 ILE 242 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.71 7mdhA1 ILE 242 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71 7mdhA1 ASP 243 H -0.01 0.81 0.25 -0.55 8.40 8.90 7mdhA1 ASP 243 HA -0.01 0.03 0.35 -0.75 4.63 4.25 7mdhA1 ASP 243 HB2 -0.00 -0.03 -0.08 -0.04 2.71 2.55 7mdhA1 ASP 243 HB3 -0.01 0.17 0.08 -0.04 2.70 2.90 7mdhA1 GLY 244 H -0.02 0.05 -0.25 -0.55 8.43 7.66 7mdhA1 GLY 244 HA2 -0.02 -0.01 0.23 -0.51 4.01 3.70 7mdhA1 GLY 244 HA3 -0.01 0.14 0.45 -0.51 4.01 4.08 7mdhA1 ARG 245 H -0.01 0.38 -0.54 -0.55 8.46 7.74 7mdhA1 ARG 245 HA 0.01 0.23 0.98 -0.75 4.34 4.80 7mdhA1 ARG 245 HB2 0.00 0.07 -0.01 -0.04 1.90 1.92 7mdhA1 ARG 245 HB3 0.01 0.00 -0.00 -0.04 1.80 1.77 7mdhA1 ARG 245 HG2 0.01 0.01 -0.09 -0.04 1.67 1.55 7mdhA1 ARG 245 HG3 0.00 0.05 -0.19 -0.04 1.67 1.49 7mdhA1 ARG 245 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 7mdhA1 ARG 245 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 7mdhA1 PRO 246 HA 0.04 0.26 0.47 -0.51 4.44 4.71 7mdhA1 PRO 246 HB2 0.04 -0.09 0.03 -0.04 2.28 2.22 7mdhA1 PRO 246 HB3 0.07 0.10 0.12 -0.04 2.02 2.26 7mdhA1 PRO 246 HG2 0.04 0.01 0.07 -0.04 2.03 2.12 7mdhA1 PRO 246 HG3 0.05 0.10 0.07 -0.04 2.03 2.21 7mdhA1 PRO 246 HD2 0.02 0.08 0.17 -0.04 3.68 3.92 7mdhA1 PRO 246 HD3 0.02 0.22 0.21 -0.04 3.65 4.06 7mdhA1 VAL 247 H 0.07 0.73 0.25 -0.55 8.24 8.74 7mdhA1 VAL 247 HA 0.02 0.10 0.38 -0.75 4.13 3.87 7mdhA1 VAL 247 HB 0.06 0.04 -0.13 -0.04 2.12 2.04 7mdhA1 VAL 247 HG13 0.17 0.02 0.06 -0.04 0.97 1.17 7mdhA1 VAL 247 HG23 0.00 -0.02 -0.07 -0.04 0.95 0.82 7mdhA1 LYS 248 H 0.09 0.19 -0.11 -0.55 8.42 8.04 7mdhA1 LYS 248 HA 0.05 0.12 0.33 -0.75 4.32 4.07 7mdhA1 LYS 248 HB2 0.07 0.03 -0.03 -0.04 1.87 1.91 7mdhA1 LYS 248 HB3 0.07 -0.00 0.06 -0.04 1.79 1.88 7mdhA1 LYS 248 HG2 0.19 -0.05 -0.01 -0.04 1.46 1.56 7mdhA1 LYS 248 HG3 0.19 0.05 0.06 -0.04 1.46 1.71 7mdhA1 LYS 248 HD2 0.17 -0.06 0.02 -0.04 1.69 1.78 7mdhA1 LYS 248 HD3 0.10 0.06 0.02 -0.04 1.68 1.82 7mdhA1 LYS 248 HE2 0.09 -0.02 -0.00 -0.04 2.99 3.02 7mdhA1 LYS 248 HE3 0.09 0.04 0.00 -0.04 2.99 3.08 7mdhA1 GLU 249 H 0.03 0.33 -0.95 -0.55 8.60 7.46 7mdhA1 GLU 249 HA 0.01 0.08 0.56 -0.75 4.29 4.20 7mdhA1 GLU 249 HB2 0.02 0.30 -0.04 -0.04 2.09 2.33 7mdhA1 GLU 249 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.94 7mdhA1 GLU 249 HG2 0.02 -0.01 -0.00 -0.04 2.34 2.30 7mdhA1 GLU 249 HG3 0.03 -0.09 -0.10 -0.04 2.34 2.14 7mdhA1 VAL 250 H -0.00 0.53 -0.15 -0.55 8.24 8.07 7mdhA1 VAL 250 HA -0.02 0.18 0.93 -0.75 4.13 4.47 7mdhA1 VAL 250 HB -0.03 -0.05 0.12 -0.04 2.12 2.12 7mdhA1 VAL 250 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.80 7mdhA1 VAL 250 HG23 -0.01 0.03 -0.15 -0.04 0.95 0.78 7mdhA1 ILE 251 H -0.03 0.49 0.17 -0.55 8.25 8.33 7mdhA1 ILE 251 HA -0.10 0.11 0.64 -0.75 4.18 4.07 7mdhA1 ILE 251 HB -0.03 0.01 0.07 -0.04 1.89 1.90 7mdhA1 ILE 251 HG12 -0.19 0.10 -0.16 -0.04 1.49 1.20 7mdhA1 ILE 251 HG13 -0.08 0.03 -0.01 -0.04 1.21 1.10 7mdhA1 ILE 251 HG23 -0.10 -0.03 -0.15 -0.04 0.93 0.61 7mdhA1 ILE 251 HD13 -0.18 0.01 -0.04 -0.04 0.88 0.63 7mdhA1 LYS 252 H -0.06 0.24 0.13 -0.55 8.42 8.18 7mdhA1 LYS 252 HA -0.01 0.25 0.58 -0.75 4.32 4.39 7mdhA1 LYS 252 HB2 -0.03 0.02 0.09 -0.04 1.87 1.90 7mdhA1 LYS 252 HB3 -0.02 -0.07 0.05 -0.04 1.79 1.71 7mdhA1 LYS 252 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.36 7mdhA1 LYS 252 HG3 -0.01 0.02 -0.04 -0.04 1.46 1.39 7mdhA1 LYS 252 HD2 -0.03 -0.15 -0.64 -0.04 1.69 0.84 7mdhA1 LYS 252 HD3 -0.03 0.04 -0.07 -0.04 1.68 1.58 7mdhA1 LYS 252 HE2 -0.00 0.05 -0.37 -0.04 2.99 2.63 7mdhA1 LYS 252 HE3 -0.01 0.23 -0.44 -0.04 2.99 2.73 7mdhA1 ARG 253 H -0.05 0.13 -0.15 -0.55 8.46 7.84 7mdhA1 ARG 253 HA 0.01 0.12 0.60 -0.75 4.34 4.32 7mdhA1 ARG 253 HB2 -0.05 0.11 0.11 -0.04 1.90 2.04 7mdhA1 ARG 253 HB3 -0.03 0.03 0.19 -0.04 1.80 1.95 7mdhA1 ARG 253 HG2 0.19 -0.35 0.03 -0.04 1.67 1.50 7mdhA1 ARG 253 HG3 0.06 0.03 0.04 -0.04 1.67 1.75 7mdhA1 ARG 253 HD2 -0.01 0.08 0.03 -0.04 3.22 3.28 7mdhA1 ARG 253 HD3 -0.05 0.06 0.04 -0.04 3.22 3.23 7mdhA1 THR 254 H 0.01 0.53 0.22 -0.55 8.28 8.49 7mdhA1 THR 254 HA -0.04 0.07 0.32 -0.75 4.39 3.99 7mdhA1 THR 254 HB -0.01 -0.02 0.12 -0.04 4.32 4.37 7mdhA1 THR 254 HG23 -0.05 -0.00 -0.09 -0.04 1.22 1.03 7mdhA1 LYS 255 H 0.03 0.15 -0.11 -0.55 8.42 7.94 7mdhA1 LYS 255 HA 0.01 0.08 0.36 -0.75 4.32 4.01 7mdhA1 LYS 255 HB2 0.05 -0.03 0.07 -0.04 1.87 1.92 7mdhA1 LYS 255 HB3 0.06 0.04 -0.08 -0.04 1.79 1.78 7mdhA1 LYS 255 HG2 0.02 -0.00 0.05 -0.04 1.46 1.49 7mdhA1 LYS 255 HG3 0.03 0.05 0.03 -0.04 1.46 1.52 7mdhA1 LYS 255 HD2 0.03 0.01 0.01 -0.04 1.69 1.69 7mdhA1 LYS 255 HD3 0.02 -0.02 0.06 -0.04 1.68 1.70 7mdhA1 LYS 255 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 7mdhA1 LYS 255 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 7mdhA1 TRP 256 H 0.20 0.18 -0.51 -0.55 7.97 7.30 7mdhA1 TRP 256 HA -0.02 -0.03 0.44 -0.75 4.62 4.25 7mdhA1 TRP 256 HB2 -0.04 -0.03 0.11 -0.04 3.23 3.23 7mdhA1 TRP 256 HB3 -0.09 0.22 0.20 -0.04 3.23 3.51 7mdhA1 TRP 256 HD1 0.00 0.01 0.01 -0.04 7.22 7.20 7mdhA1 TRP 256 HE1 0.04 0.04 -0.06 -0.04 10.20 10.18 7mdhA1 TRP 256 HE3 -0.21 0.01 -0.07 -0.04 7.59 7.29 7mdhA1 TRP 256 HZ2 0.09 0.03 -0.04 -0.04 7.44 7.47 7mdhA1 TRP 256 HZ3 -0.56 0.03 -0.07 -0.04 7.13 6.49 7mdhA1 TRP 256 HH2 -0.13 0.05 -0.27 -0.04 7.19 6.81 7mdhA1 LEU 257 H 0.17 0.42 0.04 -0.55 8.37 8.46 7mdhA1 LEU 257 HA -0.44 -0.03 0.34 -0.75 4.35 3.46 7mdhA1 LEU 257 HB2 -0.45 0.05 0.11 -0.04 1.64 1.31 7mdhA1 LEU 257 HB3 -1.27 -0.04 -0.01 -0.04 1.64 0.27 7mdhA1 LEU 257 HG 0.11 0.09 -0.04 -0.04 1.64 1.77 7mdhA1 LEU 257 HD13 -0.05 0.03 -0.11 -0.04 0.93 0.75 7mdhA1 LEU 257 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.86 7mdhA1 GLU 258 H -0.27 0.58 -0.24 -0.55 8.60 8.12 7mdhA1 GLU 258 HA -0.22 0.04 0.50 -0.75 4.29 3.85 7mdhA1 GLU 258 HB2 -0.12 0.08 0.07 -0.04 2.09 2.09 7mdhA1 GLU 258 HB3 -0.04 -0.02 0.00 -0.04 1.99 1.90 7mdhA1 GLU 258 HG2 -0.77 -0.05 0.01 -0.04 2.34 1.48 7mdhA1 GLU 258 HG3 -0.33 0.01 0.00 -0.04 2.34 1.98 7mdhA1 GLU 259 H -0.11 0.36 -0.02 -0.55 8.60 8.28 7mdhA1 GLU 259 HA 0.01 0.24 1.13 -0.75 4.29 4.92 7mdhA1 GLU 259 HB2 -0.02 0.08 0.16 -0.04 2.09 2.27 7mdhA1 GLU 259 HB3 -0.01 -0.03 0.00 -0.04 1.99 1.91 7mdhA1 GLU 259 HG2 0.05 -0.07 -0.22 -0.04 2.34 2.06 7mdhA1 GLU 259 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.29 7mdhA1 GLU 260 H -0.23 0.27 0.30 -0.55 8.60 8.39 7mdhA1 GLU 260 HA -0.16 0.08 0.57 -0.75 4.29 4.02 7mdhA1 GLU 260 HB2 -0.66 -0.05 0.23 -0.04 2.09 1.57 7mdhA1 GLU 260 HB3 -0.21 0.00 0.01 -0.04 1.99 1.75 7mdhA1 GLU 260 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 7mdhA1 GLU 260 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 7mdhA1 PHE 261 H -1.14 0.47 -0.07 -0.55 8.34 7.05 7mdhA1 PHE 261 HA -1.13 -0.00 0.28 -0.75 4.62 3.01 7mdhA1 PHE 261 HB2 -1.78 -0.06 -0.03 -0.04 3.15 1.23 7mdhA1 PHE 261 HB3 -0.64 0.25 0.13 -0.04 3.06 2.76 7mdhA1 PHE 261 HD2 -0.13 0.03 -0.02 -0.04 7.28 7.12 7mdhA1 PHE 261 HE2 0.22 0.01 -0.15 -0.04 7.38 7.42 7mdhA1 PHE 261 HZ 0.15 -0.01 -0.18 -0.04 7.32 7.25 7mdhA1 THR 262 H -0.26 0.26 -0.21 -0.55 8.28 7.53 7mdhA1 THR 262 HA -0.52 -0.02 0.35 -0.75 4.39 3.45 7mdhA1 THR 262 HB -0.10 0.04 0.12 -0.04 4.32 4.34 7mdhA1 THR 262 HG23 -0.07 0.02 -0.07 -0.04 1.22 1.06 7mdhA1 ILE 263 H -0.17 0.32 -0.33 -0.55 8.25 7.52 7mdhA1 ILE 263 HA -0.09 0.01 0.46 -0.75 4.18 3.82 7mdhA1 ILE 263 HB -0.08 0.12 0.23 -0.04 1.89 2.11 7mdhA1 ILE 263 HG12 -0.06 -0.06 0.05 -0.04 1.49 1.38 7mdhA1 ILE 263 HG13 -0.07 0.19 0.13 -0.04 1.21 1.41 7mdhA1 ILE 263 HG23 -0.03 -0.03 -0.14 -0.04 0.93 0.69 7mdhA1 ILE 263 HD13 -0.03 -0.03 0.02 -0.04 0.88 0.80 7mdhA1 THR 264 H -0.10 0.65 0.03 -0.55 8.28 8.32 7mdhA1 THR 264 HA 0.02 -0.00 0.30 -0.75 4.39 3.95 7mdhA1 THR 264 HB 0.12 -0.04 -0.02 -0.04 4.32 4.34 7mdhA1 THR 264 HG23 0.13 0.04 -0.05 -0.04 1.22 1.30 7mdhA1 VAL 265 H -0.10 0.48 -0.28 -0.55 8.24 7.79 7mdhA1 VAL 265 HA -0.01 -0.03 0.34 -0.75 4.13 3.68 7mdhA1 VAL 265 HB -0.19 0.22 0.13 -0.04 2.12 2.23 7mdhA1 VAL 265 HG13 -0.07 -0.04 -0.11 -0.04 0.97 0.71 7mdhA1 VAL 265 HG23 -0.19 0.06 -0.04 -0.04 0.95 0.74 7mdhA1 GLN 266 H -0.10 0.62 -0.00 -0.55 8.47 8.44 7mdhA1 GLN 266 HA -0.07 -0.08 0.39 -0.75 4.36 3.84 7mdhA1 GLN 266 HB2 -0.09 0.05 0.15 -0.04 2.15 2.22 7mdhA1 GLN 266 HB3 -0.07 0.10 0.25 -0.04 2.02 2.26 7mdhA1 GLN 266 HG2 -0.05 -0.03 -0.20 -0.04 2.40 2.08 7mdhA1 GLN 266 HG3 -0.07 -0.12 0.07 -0.04 2.39 2.23 7mdhA1 GLN 266 HE21 -0.05 0.02 0.03 -0.04 6.97 6.93 7mdhA1 GLN 266 HE22 -0.04 -0.05 -0.01 -0.04 7.69 7.54 7mdhA1 LYS 267 H -0.03 0.61 -0.42 -0.55 8.42 8.02 7mdhA1 LYS 267 HA -0.02 0.06 0.92 -0.75 4.32 4.53 7mdhA1 LYS 267 HB2 -0.00 0.09 0.03 -0.04 1.87 1.94 7mdhA1 LYS 267 HB3 -0.00 -0.10 0.15 -0.04 1.79 1.80 7mdhA1 LYS 267 HG2 -0.03 -0.04 -0.27 -0.04 1.46 1.08 7mdhA1 LYS 267 HG3 -0.02 0.01 -0.07 -0.04 1.46 1.34 7mdhA1 LYS 267 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 7mdhA1 LYS 267 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 7mdhA1 LYS 267 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 7mdhA1 LYS 267 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 7mdhA1 ARG 268 H -0.01 0.57 -0.16 -0.55 8.46 8.31 7mdhA1 ARG 268 HA 0.02 0.09 0.55 -0.75 4.34 4.25 7mdhA1 ARG 268 HB2 0.02 0.16 0.15 -0.04 1.90 2.18 7mdhA1 ARG 268 HB3 -0.00 0.03 0.17 -0.04 1.80 1.96 7mdhA1 ARG 268 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.59 7mdhA1 ARG 268 HG3 0.00 -0.09 -0.23 -0.04 1.67 1.32 7mdhA1 ARG 268 HD2 0.02 -0.06 0.04 -0.04 3.22 3.18 7mdhA1 ARG 268 HD3 0.04 0.07 0.01 -0.04 3.22 3.30 7mdhA1 GLY 269 H -0.01 0.24 -0.06 -0.55 8.43 8.05 7mdhA1 GLY 269 HA2 0.01 0.05 0.39 -0.51 4.01 3.94 7mdhA1 GLY 269 HA3 -0.00 0.07 0.27 -0.51 4.01 3.83 7mdhA1 GLY 270 H 0.00 0.15 -0.39 -0.55 8.43 7.64 7mdhA1 GLY 270 HA2 0.02 0.06 0.42 -0.51 4.01 4.00 7mdhA1 GLY 270 HA3 0.01 0.11 0.24 -0.51 4.01 3.86 7mdhA1 ALA 271 H 0.02 0.41 -0.21 -0.55 8.40 8.06 7mdhA1 ALA 271 HA 0.03 0.05 0.42 -0.75 4.34 4.09 7mdhA1 ALA 271 HB3 0.03 0.04 0.13 -0.04 1.41 1.58 7mdhA1 LEU 272 H 0.03 0.29 -0.51 -0.55 8.37 7.63 7mdhA1 LEU 272 HA 0.07 0.08 0.62 -0.75 4.35 4.37 7mdhA1 LEU 272 HB2 0.02 0.12 0.17 -0.04 1.64 1.91 7mdhA1 LEU 272 HB3 0.05 -0.03 -0.05 -0.04 1.64 1.56 7mdhA1 LEU 272 HG 0.00 0.06 -0.01 -0.04 1.64 1.65 7mdhA1 LEU 272 HD13 -0.05 -0.03 -0.01 -0.04 0.93 0.79 7mdhA1 LEU 272 HD23 -0.03 -0.01 0.06 -0.04 0.89 0.88 7mdhA1 ILE 273 H 0.06 0.37 -0.13 -0.55 8.25 8.00 7mdhA1 ILE 273 HA 0.14 0.05 0.32 -0.75 4.18 3.94 7mdhA1 ILE 273 HB 0.04 0.09 0.04 -0.04 1.89 2.03 7mdhA1 ILE 273 HG12 0.05 0.44 0.10 -0.04 1.49 2.04 7mdhA1 ILE 273 HG13 0.04 -0.06 -0.08 -0.04 1.21 1.07 7mdhA1 ILE 273 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.77 7mdhA1 ILE 273 HD13 0.10 -0.03 -0.30 -0.04 0.88 0.61 7mdhA1 GLN 274 H 0.06 0.26 -0.41 -0.55 8.47 7.84 7mdhA1 GLN 274 HA 0.03 0.10 0.47 -0.75 4.36 4.21 7mdhA1 GLN 274 HB2 0.03 -0.03 0.04 -0.04 2.15 2.15 7mdhA1 GLN 274 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 7mdhA1 GLN 274 HG2 0.04 -0.07 0.04 -0.04 2.40 2.36 7mdhA1 GLN 274 HG3 0.05 0.15 0.00 -0.04 2.39 2.55 7mdhA1 GLN 274 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.89 7mdhA1 GLN 274 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.64 7mdhA1 LYS 275 H 0.09 0.10 -0.38 -0.55 8.42 7.68 7mdhA1 LYS 275 HA 0.07 0.12 0.61 -0.75 4.32 4.38 7mdhA1 LYS 275 HB2 0.13 -0.05 0.24 -0.04 1.87 2.15 7mdhA1 LYS 275 HB3 0.13 -0.02 0.02 -0.04 1.79 1.87 7mdhA1 LYS 275 HG2 0.06 0.10 0.05 -0.04 1.46 1.63 7mdhA1 LYS 275 HG3 0.07 -0.04 0.05 -0.04 1.46 1.49 7mdhA1 LYS 275 HD2 0.06 -0.02 0.00 -0.04 1.69 1.69 7mdhA1 LYS 275 HD3 0.05 0.05 -0.05 -0.04 1.68 1.70 7mdhA1 LYS 275 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 7mdhA1 LYS 275 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.96 7mdhA1 TRP 276 H 0.30 0.38 0.16 -0.55 7.97 8.25 7mdhA1 TRP 276 HA 0.01 0.01 0.40 -0.75 4.62 4.28 7mdhA1 TRP 276 HB2 0.00 -0.06 0.17 -0.04 3.23 3.30 7mdhA1 TRP 276 HB3 0.00 0.10 0.16 -0.04 3.23 3.45 7mdhA1 TRP 276 HD1 0.01 0.43 -0.17 -0.04 7.22 7.44 7mdhA1 TRP 276 HE1 0.02 -0.07 -0.04 -0.04 10.20 10.07 7mdhA1 TRP 276 HE3 0.01 0.03 0.05 -0.04 7.59 7.64 7mdhA1 TRP 276 HZ2 0.03 -0.03 -0.01 -0.04 7.44 7.39 7mdhA1 TRP 276 HZ3 0.01 0.02 0.01 -0.04 7.13 7.13 7mdhA1 TRP 276 HH2 0.02 0.01 0.00 -0.04 7.19 7.18 7mdhA1 GLY 277 H 0.14 0.19 -0.21 -0.55 8.43 8.00 7mdhA1 GLY 277 HA2 -0.04 0.12 0.27 -0.51 4.01 3.85 7mdhA1 GLY 277 HA3 -0.21 0.15 0.84 -0.51 4.01 4.29 7mdhA1 ARG 278 H -0.01 0.16 -0.17 -0.55 8.46 7.88 7mdhA1 ARG 278 HA 0.06 0.18 0.71 -0.75 4.34 4.54 7mdhA1 ARG 278 HB2 -0.06 0.10 -0.19 -0.04 1.90 1.71 7mdhA1 ARG 278 HB3 0.06 0.04 -0.02 -0.04 1.80 1.83 7mdhA1 ARG 278 HG2 0.11 -0.49 0.21 -0.04 1.67 1.46 7mdhA1 ARG 278 HG3 0.05 0.10 0.15 -0.04 1.67 1.92 7mdhA1 ARG 278 HD2 0.06 0.01 0.01 -0.04 3.22 3.26 7mdhA1 ARG 278 HD3 0.05 -0.05 0.04 -0.04 3.22 3.22 7mdhA1 SER 279 H 0.13 0.10 0.12 -0.55 8.46 8.27 7mdhA1 SER 279 HA 0.11 0.06 0.32 -0.75 4.49 4.23 7mdhA1 SER 279 HB2 0.09 0.08 0.14 -0.04 3.95 4.21 7mdhA1 SER 279 HB3 0.13 -0.01 0.08 -0.04 3.93 4.09 7mdhA1 SER 280 H 0.04 0.15 0.06 -0.55 8.46 8.16 7mdhA1 SER 280 HA -0.18 0.26 0.75 -0.75 4.49 4.56 7mdhA1 SER 280 HB2 -0.12 -0.08 0.18 -0.04 3.95 3.90 7mdhA1 SER 280 HB3 -0.06 0.15 0.07 -0.04 3.93 4.04 7mdhA1 ALA 281 H 0.02 0.33 -0.55 -0.55 8.40 7.65 7mdhA1 ALA 281 HA -0.01 -0.02 0.24 -0.75 4.34 3.80 7mdhA1 ALA 281 HB3 0.13 0.05 -0.20 -0.04 1.41 1.35 7mdhA1 ALA 282 H -0.41 0.16 -0.19 -0.55 8.40 7.42 7mdhA1 ALA 282 HA -0.85 0.10 0.35 -0.75 4.34 3.18 7mdhA1 ALA 282 HB3 -0.49 0.03 0.03 -0.04 1.41 0.94 7mdhA1 SER 283 H -0.25 0.13 -0.14 -0.55 8.46 7.66 7mdhA1 SER 283 HA -0.16 0.11 0.42 -0.75 4.49 4.10 7mdhA1 SER 283 HB2 -0.12 0.01 0.01 -0.04 3.95 3.82 7mdhA1 SER 283 HB3 -0.16 0.05 0.07 -0.04 3.93 3.86 7mdhA1 THR 284 H -0.11 0.49 -0.10 -0.55 8.28 8.02 7mdhA1 THR 284 HA -0.07 -0.01 0.42 -0.75 4.39 3.98 7mdhA1 THR 284 HB -0.03 -0.05 0.06 -0.04 4.32 4.26 7mdhA1 THR 284 HG23 -0.04 0.06 -0.01 -0.04 1.22 1.19 7mdhA1 ALA 285 H -0.11 0.60 -0.24 -0.55 8.40 8.11 7mdhA1 ALA 285 HA -0.04 -0.03 0.40 -0.75 4.34 3.92 7mdhA1 ALA 285 HB3 -0.03 0.05 0.07 -0.04 1.41 1.47 7mdhA1 VAL 286 H -0.11 0.42 -0.21 -0.55 8.24 7.79 7mdhA1 VAL 286 HA -0.10 0.07 0.41 -0.75 4.13 3.75 7mdhA1 VAL 286 HB -0.12 0.17 0.19 -0.04 2.12 2.32 7mdhA1 VAL 286 HG13 -0.12 -0.01 -0.13 -0.04 0.97 0.67 7mdhA1 VAL 286 HG23 -0.11 0.06 0.01 -0.04 0.95 0.87 7mdhA1 SER 287 H -0.10 0.49 -0.09 -0.55 8.46 8.22 7mdhA1 SER 287 HA -0.10 0.07 0.31 -0.75 4.49 4.01 7mdhA1 SER 287 HB2 -0.08 -0.17 -0.22 -0.04 3.95 3.45 7mdhA1 SER 287 HB3 -0.08 0.07 0.05 -0.04 3.93 3.93 7mdhA1 ILE 288 H -0.09 0.53 -0.32 -0.55 8.25 7.83 7mdhA1 ILE 288 HA -0.10 -0.05 0.36 -0.75 4.18 3.64 7mdhA1 ILE 288 HB -0.08 0.15 0.11 -0.04 1.89 2.03 7mdhA1 ILE 288 HG12 -0.05 -0.07 -0.06 -0.04 1.49 1.27 7mdhA1 ILE 288 HG13 -0.06 0.16 0.03 -0.04 1.21 1.30 7mdhA1 ILE 288 HG23 -0.08 -0.01 -0.17 -0.04 0.93 0.63 7mdhA1 ILE 288 HD13 -0.02 -0.03 -0.12 -0.04 0.88 0.67 7mdhA1 ALA 289 H -0.13 0.50 -0.18 -0.55 8.40 8.04 7mdhA1 ALA 289 HA -0.25 0.01 0.35 -0.75 4.34 3.70 7mdhA1 ALA 289 HB3 -0.16 0.04 0.05 -0.04 1.41 1.29 7mdhA1 ASP 290 H -0.15 0.51 -0.24 -0.55 8.40 7.97 7mdhA1 ASP 290 HA -0.18 0.08 0.37 -0.75 4.63 4.14 7mdhA1 ASP 290 HB2 -0.13 0.04 0.15 -0.04 2.71 2.73 7mdhA1 ASP 290 HB3 -0.13 -0.03 -0.03 -0.04 2.70 2.47 7mdhA1 ALA 291 H -0.16 0.62 -0.08 -0.55 8.40 8.24 7mdhA1 ALA 291 HA -0.20 -0.02 0.32 -0.75 4.34 3.70 7mdhA1 ALA 291 HB3 -0.13 -0.01 0.09 -0.04 1.41 1.32 7mdhA1 ILE 292 H -0.28 0.46 -0.28 -0.55 8.25 7.61 7mdhA1 ILE 292 HA -0.30 0.03 0.34 -0.75 4.18 3.49 7mdhA1 ILE 292 HB -0.59 0.13 0.06 -0.04 1.89 1.46 7mdhA1 ILE 292 HG12 -0.39 -0.03 -0.06 -0.04 1.49 0.97 7mdhA1 ILE 292 HG13 -0.29 0.14 0.02 -0.04 1.21 1.04 7mdhA1 ILE 292 HG23 -1.41 0.00 -0.17 -0.04 0.93 -0.69 7mdhA1 ILE 292 HD13 -0.42 -0.03 -0.10 -0.04 0.88 0.29 7mdhA1 LYS 293 H -0.34 0.50 -0.11 -0.55 8.42 7.92 7mdhA1 LYS 293 HA -0.32 0.07 0.40 -0.75 4.32 3.72 7mdhA1 LYS 293 HB2 -0.23 0.00 0.16 -0.04 1.87 1.75 7mdhA1 LYS 293 HB3 -0.19 -0.05 0.01 -0.04 1.79 1.52 7mdhA1 LYS 293 HG2 -0.33 0.22 0.10 -0.04 1.46 1.41 7mdhA1 LYS 293 HG3 -0.32 0.03 0.08 -0.04 1.46 1.21 7mdhA1 LYS 293 HD2 -0.15 -0.07 0.01 -0.04 1.69 1.44 7mdhA1 LYS 293 HD3 -0.19 0.23 0.13 -0.04 1.68 1.80 7mdhA1 LYS 293 HE2 -0.18 -0.09 -0.13 -0.04 2.99 2.56 7mdhA1 LYS 293 HE3 -0.16 -0.07 -0.06 -0.04 2.99 2.67 7mdhA1 SER 294 H -0.36 0.50 -0.33 -0.55 8.46 7.73 7mdhA1 SER 294 HA -0.33 0.08 0.43 -0.75 4.49 3.92 7mdhA1 SER 294 HB2 -0.99 0.15 0.02 -0.04 3.95 3.09 7mdhA1 SER 294 HB3 -2.03 -0.09 0.01 -0.04 3.93 1.78 7mdhA1 LEU 295 H -0.25 0.39 -0.50 -0.55 8.37 7.47 7mdhA1 LEU 295 HA 0.03 0.10 0.64 -0.75 4.35 4.36 7mdhA1 LEU 295 HB2 0.17 0.19 0.08 -0.04 1.64 2.04 7mdhA1 LEU 295 HB3 0.27 -0.03 -0.07 -0.04 1.64 1.77 7mdhA1 LEU 295 HG -0.18 0.10 -0.10 -0.04 1.64 1.42 7mdhA1 LEU 295 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.78 7mdhA1 LEU 295 HD23 0.21 -0.00 -0.27 -0.04 0.89 0.80 7mdhA1 VAL 296 H -0.09 0.28 -0.12 -0.55 8.24 7.76 7mdhA1 VAL 296 HA 0.10 0.16 0.72 -0.75 4.13 4.36 7mdhA1 VAL 296 HB 0.09 0.03 0.15 -0.04 2.12 2.35 7mdhA1 VAL 296 HG13 0.32 -0.02 -0.18 -0.04 0.97 1.06 7mdhA1 VAL 296 HG23 -0.24 0.06 -0.05 -0.04 0.95 0.68 7mdhA1 THR 297 H -0.04 0.20 -0.31 -0.55 8.28 7.58 7mdhA1 THR 297 HA -0.00 0.19 0.82 -0.75 4.39 4.65 7mdhA1 THR 297 HB -0.08 0.11 0.04 -0.04 4.32 4.35 7mdhA1 THR 297 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.05 7mdhA1 PRO 298 HA 0.07 -0.01 0.20 -0.51 4.44 4.19 7mdhA1 PRO 298 HB2 0.03 -0.05 0.01 -0.04 2.28 2.24 7mdhA1 PRO 298 HB3 0.05 -0.01 0.03 -0.04 2.02 2.05 7mdhA1 PRO 298 HG2 0.03 -0.03 0.05 -0.04 2.03 2.03 7mdhA1 PRO 298 HG3 0.04 0.24 -0.01 -0.04 2.03 2.26 7mdhA1 PRO 298 HD2 0.01 0.04 0.14 -0.04 3.68 3.83 7mdhA1 PRO 298 HD3 0.02 0.23 0.15 -0.04 3.65 4.01 7mdhA1 THR 299 H 0.12 0.52 0.35 -0.55 8.28 8.72 7mdhA1 THR 299 HA 0.10 0.09 0.43 -0.75 4.39 4.25 7mdhA1 THR 299 HB 0.16 -0.06 0.16 -0.04 4.32 4.55 7mdhA1 THR 299 HG23 0.19 0.05 -0.09 -0.04 1.22 1.34 7mdhA1 PRO 300 HA 0.03 0.03 0.46 -0.51 4.44 4.44 7mdhA1 PRO 300 HB2 -0.00 -0.04 0.02 -0.04 2.28 2.21 7mdhA1 PRO 300 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 7mdhA1 PRO 300 HG2 0.00 -0.01 0.06 -0.04 2.03 2.04 7mdhA1 PRO 300 HG3 0.01 0.11 0.06 -0.04 2.03 2.17 7mdhA1 PRO 300 HD2 0.05 -0.01 0.14 -0.04 3.68 3.82 7mdhA1 PRO 300 HD3 0.04 0.24 0.20 -0.04 3.65 4.09 7mdhA1 GLU 301 H 0.02 0.09 0.15 -0.55 8.60 8.32 7mdhA1 GLU 301 HA 0.05 0.03 0.38 -0.75 4.29 3.99 7mdhA1 GLU 301 HB2 0.02 -0.01 0.12 -0.04 2.09 2.17 7mdhA1 GLU 301 HB3 0.03 0.00 0.02 -0.04 1.99 2.00 7mdhA1 GLU 301 HG2 0.03 0.01 0.12 -0.04 2.34 2.45 7mdhA1 GLU 301 HG3 0.02 -0.01 0.05 -0.04 2.34 2.37 7mdhA1 GLY 302 H 0.06 0.11 0.17 -0.55 8.43 8.23 7mdhA1 GLY 302 HA2 0.07 -0.04 0.36 -0.51 4.01 3.89 7mdhA1 GLY 302 HA3 0.01 0.07 0.44 -0.51 4.01 4.01 7mdhA1 ASP 303 H 0.01 0.54 -0.36 -0.55 8.40 8.04 7mdhA1 ASP 303 HA -0.38 0.10 0.90 -0.75 4.63 4.49 7mdhA1 ASP 303 HB2 -0.09 0.04 -0.09 -0.04 2.71 2.54 7mdhA1 ASP 303 HB3 -0.02 0.08 -0.01 -0.04 2.70 2.71 7mdhA1 TRP 304 H -0.39 0.16 0.26 -0.55 7.97 7.45 7mdhA1 TRP 304 HA 0.00 0.19 0.65 -0.75 4.62 4.70 7mdhA1 TRP 304 HB2 -0.21 0.13 -0.00 -0.04 3.23 3.11 7mdhA1 TRP 304 HB3 -0.05 0.06 -0.32 -0.04 3.23 2.88 7mdhA1 TRP 304 HD1 -0.11 -0.00 -0.72 -0.04 7.22 6.35 7mdhA1 TRP 304 HE1 -0.07 -0.06 -0.75 -0.04 10.20 9.28 7mdhA1 TRP 304 HE3 0.02 0.03 -0.32 -0.04 7.59 7.28 7mdhA1 TRP 304 HZ2 0.06 0.02 -0.13 -0.04 7.44 7.35 7mdhA1 TRP 304 HZ3 0.06 0.14 -0.09 -0.04 7.13 7.20 7mdhA1 TRP 304 HH2 0.09 0.01 0.03 -0.04 7.19 7.28 7mdhA1 PHE 305 H -0.28 0.83 0.39 -0.55 8.34 8.73 7mdhA1 PHE 305 HA 0.13 0.10 0.95 -0.75 4.62 5.04 7mdhA1 PHE 305 HB2 0.00 -0.02 0.04 -0.04 3.15 3.13 7mdhA1 PHE 305 HB3 0.03 0.03 -0.06 -0.04 3.06 3.02 7mdhA1 PHE 305 HD2 0.02 -0.00 -0.18 -0.04 7.28 7.08 7mdhA1 PHE 305 HE2 0.01 -0.06 -0.15 -0.04 7.38 7.14 7mdhA1 PHE 305 HZ 0.11 0.04 -0.30 -0.04 7.32 7.12 7mdhA1 SER 306 H 0.15 0.10 0.17 -0.55 8.46 8.33 7mdhA1 SER 306 HA -0.18 0.24 0.57 -0.75 4.49 4.38 7mdhA1 SER 306 HB2 -0.01 -0.09 -0.00 -0.04 3.95 3.81 7mdhA1 SER 306 HB3 -0.12 0.11 -0.00 -0.04 3.93 3.88 7mdhA1 THR 307 H -0.16 0.45 0.24 -0.55 8.28 8.27 7mdhA1 THR 307 HA -0.01 -0.14 0.50 -0.75 4.39 3.99 7mdhA1 THR 307 HB 0.18 0.14 -0.15 -0.04 4.32 4.45 7mdhA1 THR 307 HG23 -0.14 0.03 -0.14 -0.04 1.22 0.93 7mdhA1 GLY 308 H -0.02 0.51 0.25 -0.55 8.43 8.62 7mdhA1 GLY 308 HA2 -0.04 0.16 0.25 -0.51 4.01 3.87 7mdhA1 GLY 308 HA3 -0.03 -0.07 0.21 -0.51 4.01 3.61 7mdhA1 VAL 309 H 0.03 0.54 0.31 -0.55 8.24 8.58 7mdhA1 VAL 309 HA 0.01 0.32 0.87 -0.75 4.13 4.58 7mdhA1 VAL 309 HB 0.12 0.01 0.18 -0.04 2.12 2.39 7mdhA1 VAL 309 HG13 -0.48 0.03 -0.30 -0.04 0.97 0.18 7mdhA1 VAL 309 HG23 0.04 0.02 -0.07 -0.04 0.95 0.89 7mdhA1 TYR 310 H 0.23 0.32 0.19 -0.55 8.29 8.48 7mdhA1 TYR 310 HA 0.04 0.12 0.46 -0.75 4.56 4.42 7mdhA1 TYR 310 HB2 0.04 0.31 0.12 -0.04 3.06 3.49 7mdhA1 TYR 310 HB3 0.05 -0.04 0.06 -0.04 2.98 3.01 7mdhA1 TYR 310 HD2 0.00 0.03 -0.09 -0.04 7.15 7.05 7mdhA1 TYR 310 HE2 -0.01 0.06 -0.04 -0.04 6.85 6.81 7mdhA1 THR 311 H -0.26 0.38 0.38 -0.55 8.28 8.23 7mdhA1 THR 311 HA -0.02 0.24 0.94 -0.75 4.39 4.80 7mdhA1 THR 311 HB -0.05 0.02 0.15 -0.04 4.32 4.40 7mdhA1 THR 311 HG23 0.08 0.05 -0.03 -0.04 1.22 1.28 7mdhA1 THR 312 H -0.80 0.13 -0.04 -0.55 8.28 7.01 7mdhA1 THR 312 HA -0.20 -0.01 0.48 -0.75 4.39 3.90 7mdhA1 THR 312 HB -0.18 0.01 0.14 -0.04 4.32 4.25 7mdhA1 THR 312 HG23 -0.01 0.04 -0.11 -0.04 1.22 1.09 7mdhA1 GLY 313 H -0.04 0.09 -0.10 -0.55 8.43 7.84 7mdhA1 GLY 313 HA2 -0.03 0.14 0.46 -0.51 4.01 4.08 7mdhA1 GLY 313 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.78 7mdhA1 ASN 314 H -0.03 0.34 -0.78 -0.55 8.53 7.51 7mdhA1 ASN 314 HA 0.00 0.03 0.33 -0.75 4.76 4.37 7mdhA1 ASN 314 HB2 0.20 -0.08 0.09 -0.04 2.88 3.06 7mdhA1 ASN 314 HB3 0.03 0.31 0.16 -0.04 2.79 3.24 7mdhA1 ASN 314 HD21 0.00 0.21 0.04 -0.04 7.03 7.25 7mdhA1 ASN 314 HD22 -0.03 0.34 0.05 -0.04 7.74 8.05 7mdhA1 PRO 315 HA -0.13 0.20 0.73 -0.51 4.44 4.73 7mdhA1 PRO 315 HB2 -0.42 0.02 -0.01 -0.04 2.28 1.84 7mdhA1 PRO 315 HB3 -0.18 0.04 0.11 -0.04 2.02 1.94 7mdhA1 PRO 315 HG2 -0.29 0.01 -0.00 -0.04 2.03 1.71 7mdhA1 PRO 315 HG3 -0.15 0.16 0.04 -0.04 2.03 2.03 7mdhA1 PRO 315 HD2 -0.81 0.05 0.19 -0.04 3.68 3.08 7mdhA1 PRO 315 HD3 -0.13 0.11 0.21 -0.04 3.65 3.80 7mdhA1 TYR 316 H -0.16 0.10 -0.05 -0.55 8.29 7.63 7mdhA1 TYR 316 HA 0.02 0.18 0.50 -0.75 4.56 4.50 7mdhA1 TYR 316 HB2 0.17 -0.05 -0.04 -0.04 3.06 3.10 7mdhA1 TYR 316 HB3 0.15 -0.00 0.09 -0.04 2.98 3.17 7mdhA1 TYR 316 HD2 0.16 -0.01 0.01 -0.04 7.15 7.27 7mdhA1 TYR 316 HE2 0.07 0.06 0.05 -0.04 6.85 6.99 7mdhA1 GLY 317 H 0.05 0.17 -0.58 -0.55 8.43 7.52 7mdhA1 GLY 317 HA2 0.04 0.08 0.16 -0.51 4.01 3.78 7mdhA1 GLY 317 HA3 0.03 0.07 0.40 -0.51 4.01 4.01 7mdhA1 ILE 318 H 0.13 -0.00 -0.22 -0.55 8.25 7.60 7mdhA1 ILE 318 HA -0.05 0.10 0.62 -0.75 4.18 4.10 7mdhA1 ILE 318 HB -0.19 -0.02 -0.11 -0.04 1.89 1.53 7mdhA1 ILE 318 HG12 -0.64 -0.03 0.04 -0.04 1.49 0.82 7mdhA1 ILE 318 HG13 -1.61 -0.06 -0.05 -0.04 1.21 -0.54 7mdhA1 ILE 318 HG23 -0.10 0.03 -0.09 -0.04 0.93 0.73 7mdhA1 ILE 318 HD13 -0.53 0.03 -0.12 -0.04 0.88 0.22 7mdhA1 ALA 319 H -0.15 0.04 0.08 -0.55 8.40 7.82 7mdhA1 ALA 319 HA -0.04 0.03 0.30 -0.75 4.34 3.87 7mdhA1 ALA 319 HB3 -0.06 0.00 0.03 -0.04 1.41 1.34 7mdhA1 GLU 320 H -0.05 0.08 0.11 -0.55 8.60 8.19 7mdhA1 GLU 320 HA -0.13 0.20 0.68 -0.75 4.29 4.28 7mdhA1 GLU 320 HB2 -0.06 -0.01 0.04 -0.04 2.09 2.01 7mdhA1 GLU 320 HB3 -0.13 -0.19 0.14 -0.04 1.99 1.77 7mdhA1 GLU 320 HG2 -0.08 0.28 0.05 -0.04 2.34 2.55 7mdhA1 GLU 320 HG3 -0.05 -0.07 -0.05 -0.04 2.34 2.13 7mdhA1 ASP 321 H -0.32 0.05 0.08 -0.55 8.40 7.66 7mdhA1 ASP 321 HA -0.21 -0.01 0.33 -0.75 4.63 3.99 7mdhA1 ASP 321 HB2 -0.01 -0.05 -0.14 -0.04 2.71 2.47 7mdhA1 ASP 321 HB3 0.00 0.15 0.18 -0.04 2.70 2.99 7mdhA1 ILE 322 H -0.17 0.01 -0.09 -0.55 8.25 7.45 7mdhA1 ILE 322 HA 0.07 0.21 0.60 -0.75 4.18 4.31 7mdhA1 ILE 322 HB 0.07 -0.09 -0.10 -0.04 1.89 1.72 7mdhA1 ILE 322 HG12 -0.04 0.05 -0.55 -0.04 1.49 0.91 7mdhA1 ILE 322 HG13 0.04 -0.05 -0.46 -0.04 1.21 0.69 7mdhA1 ILE 322 HG23 0.02 0.05 -0.37 -0.04 0.93 0.59 7mdhA1 ILE 322 HD13 0.04 -0.00 -0.24 -0.04 0.88 0.64 7mdhA1 VAL 323 H 0.08 0.16 -0.03 -0.55 8.24 7.90 7mdhA1 VAL 323 HA 0.12 0.49 0.65 -0.75 4.13 4.63 7mdhA1 VAL 323 HB 0.05 -0.14 0.04 -0.04 2.12 2.03 7mdhA1 VAL 323 HG13 0.05 -0.02 -0.45 -0.04 0.97 0.51 7mdhA1 VAL 323 HG23 0.10 0.00 -0.27 -0.04 0.95 0.73 7mdhA1 PHE 324 H 0.18 0.67 0.21 -0.55 8.34 8.85 7mdhA1 PHE 324 HA 0.00 0.10 0.74 -0.75 4.62 4.71 7mdhA1 PHE 324 HB2 0.00 0.00 -0.25 -0.04 3.15 2.86 7mdhA1 PHE 324 HB3 0.03 0.07 -0.03 -0.04 3.06 3.08 7mdhA1 PHE 324 HD2 0.05 0.05 -0.23 -0.04 7.28 7.12 7mdhA1 PHE 324 HE2 0.14 0.01 -0.03 -0.04 7.38 7.46 7mdhA1 PHE 324 HZ -0.14 0.11 0.07 -0.04 7.32 7.32 7mdhA1 SER 325 H -0.44 0.56 0.29 -0.55 8.46 8.33 7mdhA1 SER 325 HA -0.10 0.16 0.47 -0.75 4.49 4.27 7mdhA1 SER 325 HB2 -0.15 -0.05 -0.08 -0.04 3.95 3.62 7mdhA1 SER 325 HB3 -0.23 -0.11 -0.16 -0.04 3.93 3.39 7mdhA1 MET 326 H -0.19 0.57 0.36 -0.55 8.47 8.67 7mdhA1 MET 326 HA -1.03 0.10 0.80 -0.75 4.52 3.63 7mdhA1 MET 326 HB2 -0.13 0.06 -0.00 -0.04 2.15 2.03 7mdhA1 MET 326 HB3 -0.45 0.03 0.11 -0.04 2.03 1.68 7mdhA1 MET 326 HG2 0.38 -0.03 -0.26 -0.04 2.63 2.69 7mdhA1 MET 326 HG3 0.21 0.08 -0.52 -0.04 2.56 2.29 7mdhA1 MET 326 HE3 0.12 0.04 -0.07 -0.04 2.10 2.16 7mdhA1 PRO 327 HA -0.59 0.08 0.47 -0.51 4.44 3.89 7mdhA1 PRO 327 HB2 -1.88 0.07 -0.11 -0.04 2.28 0.32 7mdhA1 PRO 327 HB3 -1.39 -0.03 -0.07 -0.04 2.02 0.49 7mdhA1 PRO 327 HG2 -0.62 0.01 0.18 -0.04 2.03 1.57 7mdhA1 PRO 327 HG3 -0.91 0.05 0.02 -0.04 2.03 1.15 7mdhA1 PRO 327 HD2 -1.38 0.09 0.22 -0.04 3.68 2.57 7mdhA1 PRO 327 HD3 -2.51 0.08 0.10 -0.04 3.65 1.28 7mdhA1 CYS 328 H -0.50 0.54 0.30 -0.55 8.50 8.29 7mdhA1 CYS 328 HA -0.21 0.15 1.01 -0.75 4.58 4.78 7mdhA1 CYS 328 HB2 -0.97 0.04 -0.02 -0.04 2.97 1.99 7mdhA1 CYS 328 HB3 -0.19 0.03 0.04 -0.04 2.97 2.81 7mdhA1 ARG 329 H -0.04 0.62 0.37 -0.55 8.46 8.86 7mdhA1 ARG 329 HA 0.11 0.12 0.81 -0.75 4.34 4.63 7mdhA1 ARG 329 HB2 0.16 0.03 0.14 -0.04 1.90 2.19 7mdhA1 ARG 329 HB3 0.16 0.11 0.01 -0.04 1.80 2.03 7mdhA1 ARG 329 HG2 0.07 0.01 -0.12 -0.04 1.67 1.60 7mdhA1 ARG 329 HG3 0.10 -0.02 -0.15 -0.04 1.67 1.56 7mdhA1 ARG 329 HD2 0.12 0.04 -0.05 -0.04 3.22 3.29 7mdhA1 ARG 329 HD3 0.15 -0.01 -0.06 -0.04 3.22 3.26 7mdhA1 SER 330 H 0.32 0.26 0.30 -0.55 8.46 8.80 7mdhA1 SER 330 HA 0.21 0.08 0.89 -0.75 4.49 4.92 7mdhA1 SER 330 HB2 0.44 0.13 0.13 -0.04 3.95 4.61 7mdhA1 SER 330 HB3 0.38 0.25 0.13 -0.04 3.93 4.65 7mdhA1 LYS 331 H 0.12 0.18 0.14 -0.55 8.42 8.31 7mdhA1 LYS 331 HA 0.08 0.14 0.64 -0.75 4.32 4.43 7mdhA1 LYS 331 HB2 0.07 -0.03 0.02 -0.04 1.87 1.89 7mdhA1 LYS 331 HB3 0.06 0.06 0.11 -0.04 1.79 1.98 7mdhA1 LYS 331 HG2 0.06 0.03 -0.03 -0.04 1.46 1.48 7mdhA1 LYS 331 HG3 0.07 -0.04 -0.03 -0.04 1.46 1.42 7mdhA1 LYS 331 HD2 0.04 0.01 -0.02 -0.04 1.69 1.68 7mdhA1 LYS 331 HD3 0.04 0.02 -0.00 -0.04 1.68 1.70 7mdhA1 LYS 331 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 7mdhA1 LYS 331 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.94 7mdhA1 GLY 332 H 0.12 0.06 -0.43 -0.55 8.43 7.63 7mdhA1 GLY 332 HA2 0.07 0.09 -0.37 -0.51 4.01 3.29 7mdhA1 GLY 332 HA3 0.06 0.09 -0.15 -0.51 4.01 3.50 7mdhA1 ASP 333 H 0.10 -0.08 -0.12 -0.55 8.40 7.76 7mdhA1 ASP 333 HA 0.08 0.29 0.82 -0.75 4.63 5.06 7mdhA1 ASP 333 HB2 0.05 0.03 0.14 -0.04 2.71 2.89 7mdhA1 ASP 333 HB3 0.06 0.05 -0.08 -0.04 2.70 2.68 7mdhA1 GLY 334 H 0.15 0.62 -0.05 -0.55 8.43 8.61 7mdhA1 GLY 334 HA2 0.27 0.00 0.22 -0.51 4.01 3.99 7mdhA1 GLY 334 HA3 0.09 0.18 0.77 -0.51 4.01 4.55 7mdhA1 ASP 335 H 0.11 -0.05 -0.27 -0.55 8.40 7.64 7mdhA1 ASP 335 HA 0.25 0.31 0.96 -0.75 4.63 5.39 7mdhA1 ASP 335 HB2 0.01 0.03 -0.08 -0.04 2.71 2.63 7mdhA1 ASP 335 HB3 -0.03 -0.01 0.06 -0.04 2.70 2.69 7mdhA1 TYR 336 H -0.31 0.25 0.18 -0.55 8.29 7.87 7mdhA1 TYR 336 HA 0.14 0.08 0.82 -0.75 4.56 4.85 7mdhA1 TYR 336 HB2 0.13 0.01 0.10 -0.04 3.06 3.26 7mdhA1 TYR 336 HB3 0.34 0.08 -0.36 -0.04 2.98 3.01 7mdhA1 TYR 336 HD2 0.17 -0.02 -0.28 -0.04 7.15 6.97 7mdhA1 TYR 336 HE2 0.03 0.09 -0.07 -0.04 6.85 6.85 7mdhA1 GLU 337 H 0.25 0.60 0.39 -0.55 8.60 9.30 7mdhA1 GLU 337 HA -0.01 0.06 0.65 -0.75 4.29 4.24 7mdhA1 GLU 337 HB2 0.02 -0.00 0.12 -0.04 2.09 2.18 7mdhA1 GLU 337 HB3 -0.00 0.04 -0.07 -0.04 1.99 1.93 7mdhA1 GLU 337 HG2 0.09 0.03 -0.01 -0.04 2.34 2.40 7mdhA1 GLU 337 HG3 0.06 0.10 -0.12 -0.04 2.34 2.33 7mdhA1 LEU 338 H 0.07 0.09 0.14 -0.55 8.37 8.12 7mdhA1 LEU 338 HA 0.05 0.17 0.60 -0.75 4.35 4.41 7mdhA1 LEU 338 HB2 0.01 -0.03 0.04 -0.04 1.64 1.62 7mdhA1 LEU 338 HB3 0.20 0.06 0.11 -0.04 1.64 1.97 7mdhA1 LEU 338 HG 0.22 -0.05 0.02 -0.04 1.64 1.79 7mdhA1 LEU 338 HD13 0.16 0.01 -0.10 -0.04 0.93 0.96 7mdhA1 LEU 338 HD23 0.09 -0.01 0.01 -0.04 0.89 0.94 7mdhA1 ALA 339 H -0.02 0.46 0.23 -0.55 8.40 8.54 7mdhA1 ALA 339 HA 0.03 0.11 0.76 -0.75 4.34 4.49 7mdhA1 ALA 339 HB3 -0.15 0.00 -0.14 -0.04 1.41 1.09 7mdhA1 THR 340 H 0.04 0.15 0.12 -0.55 8.28 8.03 7mdhA1 THR 340 HA -0.02 0.21 0.78 -0.75 4.39 4.60 7mdhA1 THR 340 HB -0.02 0.02 0.05 -0.04 4.32 4.34 7mdhA1 THR 340 HG23 -0.07 0.02 -0.07 -0.04 1.22 1.06 7mdhA1 ASP 341 H 0.10 0.04 -0.05 -0.55 8.40 7.94 7mdhA1 ASP 341 HA 0.11 0.12 0.42 -0.75 4.63 4.52 7mdhA1 ASP 341 HB2 0.18 0.04 0.15 -0.04 2.71 3.05 7mdhA1 ASP 341 HB3 0.13 -0.01 0.09 -0.04 2.70 2.86 7mdhA1 VAL 342 H 0.11 0.77 -0.42 -0.55 8.24 8.16 7mdhA1 VAL 342 HA 0.20 0.15 0.88 -0.75 4.13 4.60 7mdhA1 VAL 342 HB 0.24 0.04 -0.06 -0.04 2.12 2.30 7mdhA1 VAL 342 HG13 0.25 -0.01 -0.13 -0.04 0.97 1.05 7mdhA1 VAL 342 HG23 -0.37 -0.03 -0.34 -0.04 0.95 0.17 7mdhA1 SER 343 H 0.17 0.13 0.12 -0.55 8.46 8.34 7mdhA1 SER 343 HA 0.07 0.19 0.80 -0.75 4.49 4.80 7mdhA1 SER 343 HB2 0.10 -0.04 -0.03 -0.04 3.95 3.93 7mdhA1 SER 343 HB3 0.06 0.01 0.08 -0.04 3.93 4.04 7mdhA1 ASN 344 H 0.02 0.27 0.21 -0.55 8.53 8.49 7mdhA1 ASN 344 HA 0.01 0.09 0.80 -0.75 4.76 4.90 7mdhA1 ASN 344 HB2 -0.01 0.08 -0.13 -0.04 2.88 2.79 7mdhA1 ASN 344 HB3 -0.06 0.02 -0.04 -0.04 2.79 2.68 7mdhA1 ASN 344 HD21 -0.20 -0.03 -0.03 -0.04 7.03 6.73 7mdhA1 ASN 344 HD22 0.00 0.08 -0.10 -0.04 7.74 7.68 7mdhA1 ASP 345 H 0.03 0.15 0.26 -0.55 8.40 8.29 7mdhA1 ASP 345 HA 0.01 0.26 0.60 -0.75 4.63 4.74 7mdhA1 ASP 345 HB2 0.06 -0.00 0.21 -0.04 2.71 2.94 7mdhA1 ASP 345 HB3 0.04 0.19 -0.10 -0.04 2.70 2.79 7mdhA1 ASP 346 H 0.07 0.23 0.17 -0.55 8.40 8.32 7mdhA1 ASP 346 HA 0.12 0.16 0.55 -0.75 4.63 4.71 7mdhA1 ASP 346 HB2 0.07 0.00 0.15 -0.04 2.71 2.89 7mdhA1 ASP 346 HB3 0.07 0.06 0.01 -0.04 2.70 2.81 7mdhA1 PHE 347 H 0.22 0.06 -0.05 -0.55 8.34 8.02 7mdhA1 PHE 347 HA 0.04 0.15 0.42 -0.75 4.62 4.48 7mdhA1 PHE 347 HB2 0.07 0.03 0.12 -0.04 3.15 3.33 7mdhA1 PHE 347 HB3 0.02 -0.11 0.11 -0.04 3.06 3.03 7mdhA1 PHE 347 HD2 0.04 -0.05 -0.09 -0.04 7.28 7.14 7mdhA1 PHE 347 HE2 0.21 0.03 0.02 -0.04 7.38 7.60 7mdhA1 PHE 347 HZ 0.12 0.34 0.15 -0.04 7.32 7.89 7mdhA1 LEU 348 H 0.17 0.00 -0.16 -0.55 8.37 7.83 7mdhA1 LEU 348 HA -0.04 0.12 0.41 -0.75 4.35 4.09 7mdhA1 LEU 348 HB2 -0.04 -0.02 0.12 -0.04 1.64 1.65 7mdhA1 LEU 348 HB3 -0.01 -0.13 0.19 -0.04 1.64 1.66 7mdhA1 LEU 348 HG -0.33 0.06 -0.13 -0.04 1.64 1.20 7mdhA1 LEU 348 HD13 -0.26 -0.01 -0.02 -0.04 0.93 0.60 7mdhA1 LEU 348 HD23 -0.08 -0.01 0.07 -0.04 0.89 0.82 7mdhA1 TRP 349 H 0.13 0.43 0.04 -0.55 7.97 8.03 7mdhA1 TRP 349 HA -0.26 0.01 0.32 -0.75 4.62 3.94 7mdhA1 TRP 349 HB2 -0.15 0.01 0.14 -0.04 3.23 3.18 7mdhA1 TRP 349 HB3 -0.11 0.02 0.09 -0.04 3.23 3.20 7mdhA1 TRP 349 HD1 -0.08 -0.01 -0.17 -0.04 7.22 6.91 7mdhA1 TRP 349 HE1 -0.08 0.01 -0.03 -0.04 10.20 10.05 7mdhA1 TRP 349 HE3 -0.28 -0.08 0.01 -0.04 7.59 7.20 7mdhA1 TRP 349 HZ2 -0.10 0.04 -0.01 -0.04 7.44 7.33 7mdhA1 TRP 349 HZ3 -0.18 0.04 -0.06 -0.04 7.13 6.89 7mdhA1 TRP 349 HH2 -0.12 0.11 -0.48 -0.04 7.19 6.65 7mdhA1 GLU 350 H -0.03 0.43 -0.46 -0.55 8.60 7.99 7mdhA1 GLU 350 HA -0.15 0.03 0.50 -0.75 4.29 3.91 7mdhA1 GLU 350 HB2 -0.16 0.21 0.22 -0.04 2.09 2.33 7mdhA1 GLU 350 HB3 -0.14 -0.05 0.03 -0.04 1.99 1.79 7mdhA1 GLU 350 HG2 0.04 0.08 0.11 -0.04 2.34 2.53 7mdhA1 GLU 350 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.28 7mdhA1 ARG 351 H -0.25 0.46 0.02 -0.55 8.46 8.14 7mdhA1 ARG 351 HA -0.19 0.01 0.52 -0.75 4.34 3.93 7mdhA1 ARG 351 HB2 -0.20 0.12 0.24 -0.04 1.90 2.02 7mdhA1 ARG 351 HB3 -0.14 0.02 0.03 -0.04 1.80 1.67 7mdhA1 ARG 351 HG2 -0.19 0.01 0.09 -0.04 1.67 1.54 7mdhA1 ARG 351 HG3 -0.33 -0.04 0.10 -0.04 1.67 1.35 7mdhA1 ARG 351 HD2 -0.43 -0.00 0.03 -0.04 3.22 2.78 7mdhA1 ARG 351 HD3 -0.09 0.00 0.05 -0.04 3.22 3.14 7mdhA1 ILE 352 H -0.35 0.46 -0.15 -0.55 8.25 7.67 7mdhA1 ILE 352 HA -0.08 0.01 0.36 -0.75 4.18 3.71 7mdhA1 ILE 352 HB -0.79 0.12 0.08 -0.04 1.89 1.26 7mdhA1 ILE 352 HG12 -0.34 -0.05 -0.02 -0.04 1.49 1.04 7mdhA1 ILE 352 HG13 -0.48 0.08 -0.09 -0.04 1.21 0.68 7mdhA1 ILE 352 HG23 -0.48 -0.01 -0.12 -0.04 0.93 0.28 7mdhA1 ILE 352 HD13 -1.40 -0.01 -0.07 -0.04 0.88 -0.64 7mdhA1 LYS 353 H -0.51 0.42 -0.41 -0.55 8.42 7.37 7mdhA1 LYS 353 HA -0.38 0.03 0.56 -0.75 4.32 3.78 7mdhA1 LYS 353 HB2 -0.32 0.18 0.22 -0.04 1.87 1.91 7mdhA1 LYS 353 HB3 -0.21 -0.07 0.03 -0.04 1.79 1.50 7mdhA1 LYS 353 HG2 -1.48 0.18 0.08 -0.04 1.46 0.20 7mdhA1 LYS 353 HG3 -0.32 -0.03 0.02 -0.04 1.46 1.09 7mdhA1 LYS 353 HD2 -0.49 -0.08 0.02 -0.04 1.69 1.09 7mdhA1 LYS 353 HD3 -0.28 0.07 -0.00 -0.04 1.68 1.42 7mdhA1 LYS 353 HE2 0.05 0.01 0.00 -0.04 2.99 3.02 7mdhA1 LYS 353 HE3 -0.10 -0.05 0.02 -0.04 2.99 2.81 7mdhA1 LYS 354 H -0.18 0.54 0.06 -0.55 8.42 8.28 7mdhA1 LYS 354 HA -0.08 0.02 0.46 -0.75 4.32 3.96 7mdhA1 LYS 354 HB2 -0.11 0.14 0.16 -0.04 1.87 2.03 7mdhA1 LYS 354 HB3 -0.08 -0.05 0.09 -0.04 1.79 1.71 7mdhA1 LYS 354 HG2 -0.09 -0.05 0.08 -0.04 1.46 1.36 7mdhA1 LYS 354 HG3 -0.13 0.25 0.12 -0.04 1.46 1.66 7mdhA1 LYS 354 HD2 -0.10 0.03 0.04 -0.04 1.69 1.62 7mdhA1 LYS 354 HD3 -0.07 -0.04 0.04 -0.04 1.68 1.56 7mdhA1 LYS 354 HE2 -0.08 -0.02 0.01 -0.04 2.99 2.87 7mdhA1 LYS 354 HE3 -0.08 -0.02 0.00 -0.04 2.99 2.86 7mdhA1 SER 355 H -0.08 0.49 -0.31 -0.55 8.46 8.01 7mdhA1 SER 355 HA -0.05 -0.01 0.50 -0.75 4.49 4.17 7mdhA1 SER 355 HB2 -0.08 0.39 0.13 -0.04 3.95 4.35 7mdhA1 SER 355 HB3 -0.01 0.08 0.06 -0.04 3.93 4.01 7mdhA1 GLU 356 H 0.03 0.37 -0.24 -0.55 8.60 8.21 7mdhA1 GLU 356 HA 0.22 -0.04 0.40 -0.75 4.29 4.13 7mdhA1 GLU 356 HB2 -0.11 0.11 0.19 -0.04 2.09 2.23 7mdhA1 GLU 356 HB3 -0.12 0.19 0.25 -0.04 1.99 2.26 7mdhA1 GLU 356 HG2 -0.05 -0.02 -0.12 -0.04 2.34 2.10 7mdhA1 GLU 356 HG3 -0.13 -0.03 0.05 -0.04 2.34 2.19 7mdhA1 ALA 357 H -0.04 0.58 -0.20 -0.55 8.40 8.19 7mdhA1 ALA 357 HA -0.02 0.03 0.43 -0.75 4.34 4.03 7mdhA1 ALA 357 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 7mdhA1 GLU 358 H -0.02 0.44 -0.20 -0.55 8.60 8.27 7mdhA1 GLU 358 HA -0.02 0.04 0.42 -0.75 4.29 3.97 7mdhA1 GLU 358 HB2 -0.04 0.05 0.13 -0.04 2.09 2.19 7mdhA1 GLU 358 HB3 -0.03 0.11 0.18 -0.04 1.99 2.21 7mdhA1 GLU 358 HG2 -0.03 -0.04 -0.27 -0.04 2.34 1.96 7mdhA1 GLU 358 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.30 7mdhA1 LEU 359 H 0.02 0.55 -0.17 -0.55 8.37 8.22 7mdhA1 LEU 359 HA 0.01 -0.06 0.39 -0.75 4.35 3.92 7mdhA1 LEU 359 HB2 0.10 0.14 0.12 -0.04 1.64 1.96 7mdhA1 LEU 359 HB3 0.07 -0.01 -0.07 -0.04 1.64 1.58 7mdhA1 LEU 359 HG 0.00 0.09 0.02 -0.04 1.64 1.71 7mdhA1 LEU 359 HD13 0.11 0.02 -0.15 -0.04 0.93 0.87 7mdhA1 LEU 359 HD23 -0.01 -0.05 -0.01 -0.04 0.89 0.78 7mdhA1 LEU 360 H 0.02 0.61 -0.13 -0.55 8.37 8.32 7mdhA1 LEU 360 HA 0.02 0.03 0.39 -0.75 4.35 4.03 7mdhA1 LEU 360 HB2 0.00 0.14 0.18 -0.04 1.64 1.92 7mdhA1 LEU 360 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 7mdhA1 LEU 360 HG 0.00 -0.01 0.01 -0.04 1.64 1.60 7mdhA1 LEU 360 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 7mdhA1 LEU 360 HD23 -0.01 0.06 -0.05 -0.04 0.89 0.85 7mdhA1 ALA 361 H 0.00 0.50 -0.27 -0.55 8.40 8.09 7mdhA1 ALA 361 HA 0.01 0.03 0.42 -0.75 4.34 4.05 7mdhA1 ALA 361 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 7mdhA1 GLU 362 H -0.01 0.54 -0.11 -0.55 8.60 8.47 7mdhA1 GLU 362 HA -0.02 -0.04 0.42 -0.75 4.29 3.89 7mdhA1 GLU 362 HB2 -0.00 0.15 0.18 -0.04 2.09 2.38 7mdhA1 GLU 362 HB3 -0.01 -0.07 -0.02 -0.04 1.99 1.85 7mdhA1 GLU 362 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 7mdhA1 GLU 362 HG3 -0.02 0.16 0.03 -0.04 2.34 2.47 7mdhA1 LYS 363 H 0.01 0.60 -0.16 -0.55 8.42 8.32 7mdhA1 LYS 363 HA 0.02 0.00 0.33 -0.75 4.32 3.92 7mdhA1 LYS 363 HB2 0.02 -0.02 0.06 -0.04 1.87 1.89 7mdhA1 LYS 363 HB3 0.02 0.13 0.14 -0.04 1.79 2.05 7mdhA1 LYS 363 HG2 0.03 -0.01 -0.26 -0.04 1.46 1.17 7mdhA1 LYS 363 HG3 0.03 -0.03 -0.02 -0.04 1.46 1.39 7mdhA1 LYS 363 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.60 7mdhA1 LYS 363 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 7mdhA1 LYS 363 HE2 0.03 -0.05 -0.05 -0.04 2.99 2.88 7mdhA1 LYS 363 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.96 7mdhA1 LYS 364 H 0.02 0.55 -0.09 -0.55 8.42 8.34 7mdhA1 LYS 364 HA 0.03 0.06 0.46 -0.75 4.32 4.11 7mdhA1 LYS 364 HB2 0.06 0.12 0.21 -0.04 1.87 2.21 7mdhA1 LYS 364 HB3 0.11 -0.07 0.11 -0.04 1.79 1.91 7mdhA1 LYS 364 HG2 0.05 -0.01 0.06 -0.04 1.46 1.52 7mdhA1 LYS 364 HG3 0.04 0.13 0.08 -0.04 1.46 1.68 7mdhA1 LYS 364 HD2 0.13 -0.01 -0.01 -0.04 1.69 1.76 7mdhA1 LYS 364 HD3 0.16 -0.04 0.01 -0.04 1.68 1.77 7mdhA1 LYS 364 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 7mdhA1 LYS 364 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.95 7mdhA1 CYS 365 H -0.02 0.37 -0.32 -0.55 8.50 7.98 7mdhA1 CYS 365 HA -0.09 -0.10 0.11 -0.75 4.58 3.74 7mdhA1 CYS 365 HB2 -0.08 0.03 0.19 -0.04 2.97 3.07 7mdhA1 CYS 365 HB3 -0.04 0.23 0.14 -0.04 2.97 3.25 7mdhA1 VAL 366 H -0.01 0.44 -0.62 -0.55 8.24 7.51 7mdhA1 VAL 366 HA 0.03 0.15 0.87 -0.75 4.13 4.42 7mdhA1 VAL 366 HB 0.13 -0.04 0.09 -0.04 2.12 2.26 7mdhA1 VAL 366 HG13 0.06 0.01 -0.25 -0.04 0.97 0.75 7mdhA1 VAL 366 HG23 0.04 0.04 -0.05 -0.04 0.95 0.94 7mdhA1 ALA 367 H -0.04 0.45 -0.22 -0.55 8.40 8.04 7mdhA1 ALA 367 HA 0.05 0.05 0.37 -0.75 4.34 4.06 7mdhA1 ALA 367 HB3 0.01 0.00 -0.29 -0.04 1.41 1.10 7mdhA1 HIS 368 H 0.01 0.09 -0.38 -0.55 8.41 7.59 7mdhA1 HIS 368 HA 0.02 0.22 0.44 -0.75 4.63 4.55 7mdhA1 HIS 368 HB2 0.02 0.02 0.12 -0.04 3.26 3.38 7mdhA1 HIS 368 HB3 0.02 -0.04 0.09 -0.04 3.20 3.24 7mdhA1 HIS 368 HD2 0.02 -0.02 0.00 -0.04 6.97 6.93 7mdhA1 HIS 368 HE1 0.02 0.00 0.00 -0.04 7.75 7.73 7mdhA1 LEU 369 H 0.24 0.39 -0.70 -0.55 8.37 7.75 7mdhA1 LEU 369 HA 0.01 0.20 0.87 -0.75 4.35 4.68 7mdhA1 LEU 369 HB2 0.11 0.12 0.01 -0.04 1.64 1.84 7mdhA1 LEU 369 HB3 0.04 0.03 0.06 -0.04 1.64 1.72 7mdhA1 LEU 369 HG -0.16 -0.14 -0.28 -0.04 1.64 1.02 7mdhA1 LEU 369 HD13 0.04 0.01 -0.20 -0.04 0.93 0.74 7mdhA1 LEU 369 HD23 -0.18 0.04 -0.09 -0.04 0.89 0.63 7mdhA1 THR 370 H 0.08 0.13 0.02 -0.55 8.28 7.96 7mdhA1 THR 370 HA 0.02 0.27 0.88 -0.75 4.39 4.81 7mdhA1 THR 370 HB 0.02 0.02 0.04 -0.04 4.32 4.37 7mdhA1 THR 370 HG23 0.04 0.04 -0.13 -0.04 1.22 1.14 7mdhA1 GLY 371 H 0.05 0.24 0.09 -0.55 8.43 8.26 7mdhA1 GLY 371 HA2 0.03 -0.01 0.29 -0.51 4.01 3.82 7mdhA1 GLY 371 HA3 0.02 0.22 0.70 -0.51 4.01 4.44 7mdhA1 GLU 372 H 0.04 0.30 0.10 -0.55 8.60 8.50 7mdhA1 GLU 372 HA 0.02 0.17 0.61 -0.75 4.29 4.34 7mdhA1 GLU 372 HB2 0.03 -0.04 0.08 -0.04 2.09 2.13 7mdhA1 GLU 372 HB3 0.03 -0.00 0.08 -0.04 1.99 2.05 7mdhA1 GLU 372 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 7mdhA1 GLU 372 HG3 0.02 -0.02 0.05 -0.04 2.34 2.36 7mdhA1 GLY 373 H 0.04 0.07 -0.48 -0.55 8.43 7.52 7mdhA1 GLY 373 HA2 0.03 0.01 0.20 -0.51 4.01 3.75 7mdhA1 GLY 373 HA3 0.02 0.10 0.63 -0.51 4.01 4.25 7mdhA1 ASN 374 H 0.02 0.14 0.14 -0.55 8.53 8.29 7mdhA1 ASN 374 HA 0.03 0.10 0.66 -0.75 4.76 4.79 7mdhA1 ASN 374 HB2 0.01 0.01 0.05 -0.04 2.88 2.90 7mdhA1 ASN 374 HB3 0.02 0.06 0.04 -0.04 2.79 2.86 7mdhA1 ASN 374 HD21 0.02 0.00 -0.02 -0.04 7.03 7.00 7mdhA1 ASN 374 HD22 0.03 -0.00 0.04 -0.04 7.74 7.76 7mdhA1 ALA 375 H -0.05 0.10 0.15 -0.55 8.40 8.06 7mdhA1 ALA 375 HA -0.05 0.38 0.86 -0.75 4.34 4.77 7mdhA1 ALA 375 HB3 -0.37 -0.04 0.00 -0.04 1.41 0.96 7mdhA1 TYR 376 H 0.03 0.52 -0.09 -0.55 8.29 8.21 7mdhA1 TYR 376 HA -0.04 0.09 0.69 -0.75 4.56 4.54 7mdhA1 TYR 376 HB2 -0.03 0.06 -0.14 -0.04 3.06 2.91 7mdhA1 TYR 376 HB3 -0.03 0.01 0.02 -0.04 2.98 2.93 7mdhA1 TYR 376 HD2 -0.02 0.01 -0.04 -0.04 7.15 7.06 7mdhA1 TYR 376 HE2 -0.01 -0.00 -0.07 -0.04 6.85 6.72 7mdhA1 CYS 377 H -0.33 0.20 0.06 -0.55 8.50 7.88 7mdhA1 CYS 377 HA -0.25 0.22 1.07 -0.75 4.58 4.87 7mdhA1 CYS 377 HB2 -0.16 0.01 0.16 -0.04 2.97 2.95 7mdhA1 CYS 377 HB3 -0.13 -0.09 0.03 -0.04 2.97 2.73 7mdhA1 ASP 378 H -0.26 0.29 -0.02 -0.55 8.40 7.86 7mdhA1 ASP 378 HA -0.19 0.16 0.71 -0.75 4.63 4.55 7mdhA1 ASP 378 HB2 -0.45 0.02 -0.17 -0.04 2.71 2.06 7mdhA1 ASP 378 HB3 -0.11 0.02 0.11 -0.04 2.70 2.68 7mdhA1 VAL 379 H -0.10 0.09 -0.09 -0.55 8.24 7.58 7mdhA1 VAL 379 HA -0.05 0.25 0.86 -0.75 4.13 4.43 7mdhA1 VAL 379 HB -0.04 0.09 0.02 -0.04 2.12 2.15 7mdhA1 VAL 379 HG13 -0.06 -0.03 -0.22 -0.04 0.97 0.63 7mdhA1 VAL 379 HG23 -0.05 -0.02 -0.16 -0.04 0.95 0.68 7mdhA1 PRO 380 HA -0.03 0.07 0.46 -0.51 4.44 4.43 7mdhA1 PRO 380 HB2 -0.03 0.01 -0.13 -0.04 2.28 2.08 7mdhA1 PRO 380 HB3 -0.03 0.08 0.05 -0.04 2.02 2.08 7mdhA1 PRO 380 HG2 -0.04 -0.03 -0.03 -0.04 2.03 1.90 7mdhA1 PRO 380 HG3 -0.04 0.07 0.02 -0.04 2.03 2.04 7mdhA1 PRO 380 HD2 -0.04 0.07 0.21 -0.04 3.68 3.88 7mdhA1 PRO 380 HD3 -0.03 0.22 0.18 -0.04 3.65 3.97 7mdhA1 GLU 381 H -0.03 0.12 0.13 -0.55 8.60 8.28 7mdhA1 GLU 381 HA -0.03 0.07 0.76 -0.75 4.29 4.34 7mdhA1 GLU 381 HB2 -0.02 -0.02 0.21 -0.04 2.09 2.22 7mdhA1 GLU 381 HB3 -0.02 0.03 0.05 -0.04 1.99 2.02 7mdhA1 GLU 381 HG2 -0.02 0.06 0.06 -0.04 2.34 2.40 7mdhA1 GLU 381 HG3 -0.02 0.05 0.05 -0.04 2.34 2.38 7mdhA1 ASP 382 H -0.02 0.13 0.09 -0.55 8.40 8.05 7mdhA1 ASP 382 HA -0.02 0.09 0.73 -0.75 4.63 4.67 7mdhA1 ASP 382 HB2 -0.02 -0.03 0.21 -0.04 2.71 2.83 7mdhA1 ASP 382 HB3 -0.02 0.07 0.19 -0.04 2.70 2.90 7mdhA1 THR 383 H -0.03 0.22 0.21 -0.55 8.28 8.12 7mdhA1 THR 383 HA -0.05 0.23 0.80 -0.75 4.39 4.62 7mdhA1 THR 383 HB -0.04 0.04 -0.22 -0.04 4.32 4.05 7mdhA1 THR 383 HG23 -0.04 0.05 -0.14 -0.04 1.22 1.05 7mdhA1 MET 384 H -0.04 -0.02 0.22 -0.55 8.47 8.09 7mdhA1 MET 384 HA -0.07 0.01 0.50 -0.75 4.52 4.21 7mdhA1 MET 384 HB2 -0.03 0.01 0.19 -0.04 2.15 2.28 7mdhA1 MET 384 HB3 -0.03 0.00 0.16 -0.04 2.03 2.13 7mdhA1 MET 384 HG2 -0.02 -0.00 0.01 -0.04 2.63 2.58 7mdhA1 MET 384 HG3 -0.04 0.20 -0.23 -0.04 2.56 2.46 7mdhA1 MET 384 HE3 -0.00 -0.00 0.05 -0.04 2.10 2.10 7mdhA1 LEU 385 H -0.12 0.09 0.13 -0.55 8.37 7.93 7mdhA1 LEU 385 HA -0.09 0.24 0.34 -0.75 4.35 4.08 7mdhA1 LEU 385 HB2 -0.21 -0.04 0.09 -0.04 1.64 1.43 7mdhA1 LEU 385 HB3 -0.13 0.03 0.07 -0.04 1.64 1.57 7mdhA1 LEU 385 HG -0.21 -0.13 -0.07 -0.04 1.64 1.20 7mdhA1 LEU 385 HD13 -0.50 0.00 -0.08 -0.04 0.93 0.31 7mdhA1 LEU 385 HD23 -0.11 0.07 -0.09 -0.04 0.89 0.71