============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 9 0.840 9.974 58.467 6.320 -99.200 -91.000 PHE 19 1.000 13.417 48.898 8.554 -99.200 -91.000 TYR 35 0.840 15.180 43.160 8.174 -99.200 -91.000 TYR 37 0.840 14.522 51.198 15.653 -99.200 -91.000 TYR 38 0.840 17.616 58.911 14.167 -99.200 -91.000 PHE 46 1.000 21.633 57.642 11.951 -99.200 -91.000 TYR 52 0.840 31.886 68.093 12.135 -99.200 -91.000 HIS 53 0.900 31.694 59.300 6.227 -99.200 -91.000 TYR 54 0.840 33.808 67.153 5.711 -99.200 -91.000 PHE 66 1.000 17.833 41.657 12.103 -99.200 -91.000 HIS 82 0.900 40.844 72.757 14.566 -99.200 -91.000 TYR 89 0.840 43.825 80.771 14.143 -99.200 -91.000 PHE 91 1.000 48.164 80.415 11.891 -99.200 -91.000 PHE 94 1.000 40.152 82.027 10.299 -99.200 -91.000 TRP 98 1.040 47.568 84.018 7.234 -99.200 -91.000 TRP6 98 1.020 46.311 84.482 9.187 -99.200 -91.000 HIS 101 0.900 51.312 79.220 5.815 -99.200 -91.000 TRP 121 1.040 18.919 50.771 22.818 -99.200 -91.000 TRP6 121 1.020 18.266 50.298 25.063 -99.200 -91.000 TYR 153 0.840 25.946 39.612 22.519 -99.200 -91.000 PHE 168 1.000 22.690 38.485 27.295 -99.200 -91.000 TRP 181 1.040 20.662 36.915 16.721 -99.200 -91.000 TRP6 181 1.020 19.332 38.614 15.731 -99.200 -91.000 TRP 182 1.040 24.855 39.076 13.615 -99.200 -91.000 TRP6 182 1.020 24.950 38.898 15.986 -99.200 -91.000 TRP 184 1.040 21.162 31.875 11.961 -99.200 -91.000 TRP6 184 1.020 19.753 31.487 13.805 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dhoA1 MET 1 HA 0.05 -0.07 0.18 -0.75 4.52 3.93 3dhoA1 MET 1 HB2 0.05 -0.06 0.05 -0.04 2.15 2.15 3dhoA1 MET 1 HB3 0.05 -0.04 0.05 -0.04 2.03 2.05 3dhoA1 MET 1 HG2 0.07 0.01 -0.07 -0.04 2.63 2.59 3dhoA1 MET 1 HG3 0.10 0.11 -0.28 -0.04 2.56 2.45 3dhoA1 MET 1 HE3 0.09 -0.01 -0.00 -0.04 2.10 2.14 3dhoA1 GLY 2 H 0.06 0.11 0.08 -0.55 8.43 8.14 3dhoA1 GLY 2 HA2 0.08 -0.05 0.34 -0.51 4.01 3.87 3dhoA1 GLY 2 HA3 0.09 0.11 0.62 -0.51 4.01 4.32 3dhoA1 PRO 3 HA 0.16 0.07 0.31 -0.51 4.44 4.47 3dhoA1 PRO 3 HB2 0.47 0.03 -0.04 -0.04 2.28 2.69 3dhoA1 PRO 3 HB3 0.18 0.02 0.06 -0.04 2.02 2.24 3dhoA1 PRO 3 HG2 0.64 0.01 -0.06 -0.04 2.03 2.58 3dhoA1 PRO 3 HG3 0.47 0.04 0.01 -0.04 2.03 2.52 3dhoA1 PRO 3 HD2 0.17 0.14 0.20 -0.04 3.68 4.15 3dhoA1 PRO 3 HD3 0.15 0.10 0.18 -0.04 3.65 4.03 3dhoA1 ASN 4 H 0.20 0.16 0.17 -0.55 8.53 8.53 3dhoA1 ASN 4 HA 0.11 0.23 0.71 -0.75 4.76 5.06 3dhoA1 ASN 4 HB2 0.09 0.08 0.10 -0.04 2.88 3.12 3dhoA1 ASN 4 HB3 0.11 -0.02 0.23 -0.04 2.79 3.07 3dhoA1 ASN 4 HD21 0.04 0.01 -0.02 -0.04 7.03 7.02 3dhoA1 ASN 4 HD22 0.05 0.04 0.01 -0.04 7.74 7.81 3dhoA1 PRO 5 HA -0.71 0.10 0.32 -0.51 4.44 3.64 3dhoA1 PRO 5 HB2 -0.59 -0.01 0.09 -0.04 2.28 1.74 3dhoA1 PRO 5 HB3 -1.38 -0.01 0.15 -0.04 2.02 0.74 3dhoA1 PRO 5 HG2 -0.21 0.02 0.04 -0.04 2.03 1.84 3dhoA1 PRO 5 HG3 -0.37 0.06 0.10 -0.04 2.03 1.78 3dhoA1 PRO 5 HD2 -0.03 0.06 0.26 -0.04 3.68 3.93 3dhoA1 PRO 5 HD3 -0.06 0.38 0.27 -0.04 3.65 4.20 3dhoA1 MET 6 H -0.02 0.05 -0.42 -0.55 8.47 7.53 3dhoA1 MET 6 HA -0.03 0.18 0.73 -0.75 4.52 4.64 3dhoA1 MET 6 HB2 -0.00 -0.02 0.00 -0.04 2.15 2.09 3dhoA1 MET 6 HB3 -0.00 0.02 0.09 -0.04 2.03 2.09 3dhoA1 MET 6 HG2 -0.07 -0.06 -0.09 -0.04 2.63 2.36 3dhoA1 MET 6 HG3 -0.03 0.02 -0.01 -0.04 2.56 2.50 3dhoA1 MET 6 HE3 -0.11 -0.02 -0.22 -0.04 2.10 1.71 3dhoA1 LYS 7 H 0.14 0.38 -0.20 -0.55 8.42 8.19 3dhoA1 LYS 7 HA 0.05 0.09 0.74 -0.75 4.32 4.44 3dhoA1 LYS 7 HB2 0.12 0.09 0.01 -0.04 1.87 2.06 3dhoA1 LYS 7 HB3 0.06 -0.00 -0.29 -0.04 1.79 1.53 3dhoA1 LYS 7 HG2 0.06 0.01 -0.02 -0.04 1.46 1.47 3dhoA1 LYS 7 HG3 0.08 -0.09 -0.01 -0.04 1.46 1.40 3dhoA1 LYS 7 HD2 0.06 -0.03 0.04 -0.04 1.69 1.72 3dhoA1 LYS 7 HD3 0.08 -0.01 0.10 -0.04 1.68 1.81 3dhoA1 LYS 7 HE2 0.06 0.29 -0.04 -0.04 2.99 3.26 3dhoA1 LYS 7 HE3 0.06 -0.06 -0.01 -0.04 2.99 2.94 3dhoA1 MET 8 H -0.03 0.16 0.10 -0.55 8.47 8.16 3dhoA1 MET 8 HA -0.05 0.17 0.59 -0.75 4.52 4.48 3dhoA1 MET 8 HB2 -0.33 -0.01 0.10 -0.04 2.15 1.87 3dhoA1 MET 8 HB3 -0.13 0.03 0.05 -0.04 2.03 1.95 3dhoA1 MET 8 HG2 -0.13 -0.04 0.10 -0.04 2.63 2.51 3dhoA1 MET 8 HG3 -0.84 0.04 -0.08 -0.04 2.56 1.64 3dhoA1 MET 8 HE3 -0.35 -0.00 -0.00 -0.04 2.10 1.70 3dhoA1 TYR 9 H 0.01 0.05 -0.23 -0.55 8.29 7.57 3dhoA1 TYR 9 HA -0.07 0.39 0.96 -0.75 4.56 5.09 3dhoA1 TYR 9 HB2 -0.01 -0.12 0.14 -0.04 3.06 3.03 3dhoA1 TYR 9 HB3 -0.03 0.28 0.15 -0.04 2.98 3.33 3dhoA1 TYR 9 HD2 0.00 0.09 -0.04 -0.04 7.15 7.16 3dhoA1 TYR 9 HE2 0.03 0.09 -0.04 -0.04 6.85 6.89 3dhoA1 PRO 10 HA -0.01 0.02 0.36 -0.51 4.44 4.30 3dhoA1 PRO 10 HB2 -0.27 -0.03 -0.05 -0.04 2.28 1.89 3dhoA1 PRO 10 HB3 -0.39 0.10 0.04 -0.04 2.02 1.73 3dhoA1 PRO 10 HG2 -0.51 -0.01 -0.08 -0.04 2.03 1.39 3dhoA1 PRO 10 HG3 -1.91 0.04 -0.11 -0.04 2.03 0.01 3dhoA1 PRO 10 HD2 -0.19 0.39 0.12 -0.04 3.68 3.95 3dhoA1 PRO 10 HD3 -0.37 0.17 -0.19 -0.04 3.65 3.22 3dhoA1 ILE 11 H -0.06 0.20 -0.31 -0.55 8.25 7.53 3dhoA1 ILE 11 HA -0.03 0.12 0.87 -0.75 4.18 4.39 3dhoA1 ILE 11 HB -0.05 -0.02 0.11 -0.04 1.89 1.88 3dhoA1 ILE 11 HG12 -0.06 0.04 -0.06 -0.04 1.49 1.36 3dhoA1 ILE 11 HG13 -0.13 -0.08 -0.20 -0.04 1.21 0.76 3dhoA1 ILE 11 HG23 -0.04 0.03 -0.11 -0.04 0.93 0.78 3dhoA1 ILE 11 HD13 -0.10 -0.00 -0.03 -0.04 0.88 0.71 3dhoA1 GLU 12 H -0.00 0.15 0.11 -0.55 8.60 8.31 3dhoA1 GLU 12 HA 0.00 0.04 0.39 -0.75 4.29 3.96 3dhoA1 GLU 12 HB2 0.01 0.04 0.13 -0.04 2.09 2.22 3dhoA1 GLU 12 HB3 -0.00 -0.01 0.14 -0.04 1.99 2.07 3dhoA1 GLU 12 HG2 -0.01 0.02 -0.22 -0.04 2.34 2.08 3dhoA1 GLU 12 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 3dhoA1 GLY 13 H -0.04 0.15 0.17 -0.55 8.43 8.16 3dhoA1 GLY 13 HA2 -0.06 -0.01 0.32 -0.51 4.01 3.74 3dhoA1 GLY 13 HA3 -0.04 0.09 0.38 -0.51 4.01 3.93 3dhoA1 ASN 14 H -0.07 0.54 -0.35 -0.55 8.53 8.11 3dhoA1 ASN 14 HA -0.08 0.09 0.89 -0.75 4.76 4.91 3dhoA1 ASN 14 HB2 -0.04 0.06 -0.08 -0.04 2.88 2.78 3dhoA1 ASN 14 HB3 -0.04 0.13 0.14 -0.04 2.79 2.98 3dhoA1 ASN 14 HD21 -0.03 -0.01 0.02 -0.04 7.03 6.97 3dhoA1 ASN 14 HD22 -0.04 0.06 -0.01 -0.04 7.74 7.72 3dhoA1 LYS 15 H -0.14 0.19 0.09 -0.55 8.42 8.01 3dhoA1 LYS 15 HA -0.65 0.26 0.82 -0.75 4.32 3.99 3dhoA1 LYS 15 HB2 -0.18 -0.00 0.04 -0.04 1.87 1.68 3dhoA1 LYS 15 HB3 -0.31 0.05 0.12 -0.04 1.79 1.61 3dhoA1 LYS 15 HG2 -0.89 0.05 -0.20 -0.04 1.46 0.38 3dhoA1 LYS 15 HG3 -0.30 0.00 -0.17 -0.04 1.46 0.95 3dhoA1 LYS 15 HD2 -0.19 0.00 -0.03 -0.04 1.69 1.44 3dhoA1 LYS 15 HD3 -0.33 0.03 -0.00 -0.04 1.68 1.34 3dhoA1 LYS 15 HE2 -0.12 -0.00 -0.02 -0.04 2.99 2.80 3dhoA1 LYS 15 HE3 -0.29 0.00 -0.03 -0.04 2.99 2.64 3dhoA1 SER 16 H -0.02 -0.02 -0.10 -0.55 8.46 7.77 3dhoA1 SER 16 HA 0.04 0.13 0.75 -0.75 4.49 4.66 3dhoA1 SER 16 HB2 -0.01 -0.04 0.10 -0.04 3.95 3.96 3dhoA1 SER 16 HB3 -0.02 0.09 0.02 -0.04 3.93 3.98 3dhoA1 VAL 17 H 0.03 -0.00 -0.03 -0.55 8.24 7.68 3dhoA1 VAL 17 HA 0.10 0.18 0.62 -0.75 4.13 4.27 3dhoA1 VAL 17 HB -0.04 -0.04 0.13 -0.04 2.12 2.13 3dhoA1 VAL 17 HG13 -0.16 0.01 -0.14 -0.04 0.97 0.64 3dhoA1 VAL 17 HG23 -0.01 -0.01 -0.00 -0.04 0.95 0.88 3dhoA1 GLN 18 H 0.17 0.51 0.42 -0.55 8.47 9.02 3dhoA1 GLN 18 HA 0.01 0.43 1.12 -0.75 4.36 5.17 3dhoA1 GLN 18 HB2 0.22 -0.10 0.15 -0.04 2.15 2.39 3dhoA1 GLN 18 HB3 0.08 0.00 0.00 -0.04 2.02 2.06 3dhoA1 GLN 18 HG2 0.02 0.02 -0.13 -0.04 2.40 2.28 3dhoA1 GLN 18 HG3 0.23 0.01 -0.66 -0.04 2.39 1.93 3dhoA1 GLN 18 HE21 0.28 0.41 -0.08 -0.04 6.97 7.55 3dhoA1 GLN 18 HE22 0.28 0.22 -0.07 -0.04 7.69 8.07 3dhoA1 PHE 19 H 0.02 0.48 0.25 -0.55 8.34 8.54 3dhoA1 PHE 19 HA 0.05 0.19 0.93 -0.75 4.62 5.04 3dhoA1 PHE 19 HB2 -0.03 0.33 0.20 -0.04 3.15 3.60 3dhoA1 PHE 19 HB3 -0.05 -0.06 0.04 -0.04 3.06 2.94 3dhoA1 PHE 19 HD2 0.03 0.17 -0.05 -0.04 7.28 7.39 3dhoA1 PHE 19 HE2 0.08 0.04 -0.22 -0.04 7.38 7.24 3dhoA1 PHE 19 HZ 0.19 -0.01 -0.08 -0.04 7.32 7.38 3dhoA1 ILE 20 H 0.13 0.65 0.22 -0.55 8.25 8.70 3dhoA1 ILE 20 HA 0.07 -0.00 0.27 -0.75 4.18 3.76 3dhoA1 ILE 20 HB -0.05 0.07 -0.05 -0.04 1.89 1.81 3dhoA1 ILE 20 HG12 -0.35 -0.07 -0.15 -0.04 1.49 0.88 3dhoA1 ILE 20 HG13 -0.07 0.00 -0.18 -0.04 1.21 0.92 3dhoA1 ILE 20 HG23 0.08 -0.01 -0.23 -0.04 0.93 0.73 3dhoA1 ILE 20 HD13 -0.52 0.01 -0.33 -0.04 0.88 0.01 3dhoA1 LYS 21 H -0.04 0.17 -0.08 -0.55 8.42 7.91 3dhoA1 LYS 21 HA -0.03 0.03 0.23 -0.75 4.32 3.79 3dhoA1 LYS 21 HB2 -0.12 0.11 -0.20 -0.04 1.87 1.62 3dhoA1 LYS 21 HB3 -0.14 0.05 0.01 -0.04 1.79 1.67 3dhoA1 LYS 21 HG2 -0.07 -0.04 -0.31 -0.04 1.46 1.01 3dhoA1 LYS 21 HG3 -0.06 0.01 -0.00 -0.04 1.46 1.37 3dhoA1 LYS 21 HD2 -0.13 0.07 -0.07 -0.04 1.69 1.53 3dhoA1 LYS 21 HD3 -0.15 -0.07 -0.08 -0.04 1.68 1.33 3dhoA1 LYS 21 HE2 -0.06 -0.02 -0.06 -0.04 2.99 2.81 3dhoA1 LYS 21 HE3 -0.06 0.03 0.02 -0.04 2.99 2.94 3dhoA1 PRO 22 HA -0.02 0.06 0.42 -0.51 4.44 4.39 3dhoA1 PRO 22 HB2 -0.01 -0.01 -0.12 -0.04 2.28 2.10 3dhoA1 PRO 22 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 3dhoA1 PRO 22 HG2 0.04 0.10 -0.19 -0.04 2.03 1.94 3dhoA1 PRO 22 HG3 0.07 0.08 -0.57 -0.04 2.03 1.57 3dhoA1 PRO 22 HD2 0.02 -0.07 -0.35 -0.04 3.68 3.24 3dhoA1 PRO 22 HD3 -0.07 0.28 0.10 -0.04 3.65 3.92 3dhoA1 ILE 23 H 0.01 0.31 -0.40 -0.55 8.25 7.62 3dhoA1 ILE 23 HA -0.02 0.02 0.44 -0.75 4.18 3.88 3dhoA1 ILE 23 HB 0.06 0.16 0.13 -0.04 1.89 2.20 3dhoA1 ILE 23 HG12 -0.08 -0.06 0.06 -0.04 1.49 1.37 3dhoA1 ILE 23 HG13 -0.02 0.25 0.12 -0.04 1.21 1.52 3dhoA1 ILE 23 HG23 0.02 -0.06 -0.04 -0.04 0.93 0.81 3dhoA1 ILE 23 HD13 -0.00 -0.04 0.01 -0.04 0.88 0.81 3dhoA1 LEU 24 H 0.02 0.51 -0.14 -0.55 8.37 8.21 3dhoA1 LEU 24 HA 0.01 0.08 0.49 -0.75 4.35 4.17 3dhoA1 LEU 24 HB2 0.03 0.07 -0.06 -0.04 1.64 1.64 3dhoA1 LEU 24 HB3 0.03 -0.02 0.02 -0.04 1.64 1.63 3dhoA1 LEU 24 HG 0.11 0.12 -0.07 -0.04 1.64 1.76 3dhoA1 LEU 24 HD13 0.16 -0.01 -0.17 -0.04 0.93 0.87 3dhoA1 LEU 24 HD23 0.01 -0.01 -0.23 -0.04 0.89 0.61 3dhoA1 GLU 25 H -0.01 0.29 -0.32 -0.55 8.60 8.02 3dhoA1 GLU 25 HA -0.01 0.07 0.27 -0.75 4.29 3.87 3dhoA1 GLU 25 HB2 -0.02 0.09 0.12 -0.04 2.09 2.24 3dhoA1 GLU 25 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 3dhoA1 GLU 25 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.26 3dhoA1 GLU 25 HG3 -0.02 0.02 0.10 -0.04 2.34 2.40 3dhoA1 LYS 26 H -0.01 0.15 -0.36 -0.55 8.42 7.65 3dhoA1 LYS 26 HA -0.01 0.03 0.39 -0.75 4.32 3.97 3dhoA1 LYS 26 HB2 -0.01 -0.05 0.08 -0.04 1.87 1.85 3dhoA1 LYS 26 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.79 3dhoA1 LYS 26 HG2 -0.01 0.07 -0.02 -0.04 1.46 1.45 3dhoA1 LYS 26 HG3 -0.01 -0.01 -0.23 -0.04 1.46 1.16 3dhoA1 LYS 26 HD2 -0.01 -0.06 -0.00 -0.04 1.69 1.58 3dhoA1 LYS 26 HD3 -0.01 0.02 0.05 -0.04 1.68 1.69 3dhoA1 LYS 26 HE2 -0.01 0.13 0.05 -0.04 2.99 3.11 3dhoA1 LYS 26 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 3dhoA1 LEU 27 H -0.01 0.61 -0.39 -0.55 8.37 8.04 3dhoA1 LEU 27 HA -0.03 -0.01 0.59 -0.75 4.35 4.15 3dhoA1 LEU 27 HB2 0.00 0.14 0.11 -0.04 1.64 1.85 3dhoA1 LEU 27 HB3 -0.02 0.07 -0.03 -0.04 1.64 1.62 3dhoA1 LEU 27 HG -0.01 -0.06 -0.02 -0.04 1.64 1.50 3dhoA1 LEU 27 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 3dhoA1 LEU 27 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.78 3dhoA1 GLU 28 H -0.05 0.08 0.21 -0.55 8.60 8.30 3dhoA1 GLU 28 HA -0.02 0.07 0.59 -0.75 4.29 4.17 3dhoA1 GLU 28 HB2 -0.04 0.03 0.17 -0.04 2.09 2.20 3dhoA1 GLU 28 HB3 -0.08 -0.02 0.08 -0.04 1.99 1.92 3dhoA1 GLU 28 HG2 -0.04 0.03 -0.04 -0.04 2.34 2.25 3dhoA1 GLU 28 HG3 -0.02 -0.00 0.09 -0.04 2.34 2.37 3dhoA1 ASN 29 H -0.01 0.13 0.16 -0.55 8.53 8.27 3dhoA1 ASN 29 HA 0.02 -0.01 0.28 -0.75 4.76 4.30 3dhoA1 ASN 29 HB2 -0.13 0.13 -0.27 -0.04 2.88 2.57 3dhoA1 ASN 29 HB3 0.10 0.09 0.19 -0.04 2.79 3.13 3dhoA1 ASN 29 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 3dhoA1 ASN 29 HD22 -0.05 0.01 -0.10 -0.04 7.74 7.55 3dhoA1 VAL 30 H 0.02 0.30 -0.29 -0.55 8.24 7.72 3dhoA1 VAL 30 HA 0.07 0.25 0.92 -0.75 4.13 4.62 3dhoA1 VAL 30 HB 0.03 0.15 -0.06 -0.04 2.12 2.20 3dhoA1 VAL 30 HG13 0.03 -0.04 -0.21 -0.04 0.97 0.70 3dhoA1 VAL 30 HG23 0.15 0.03 -0.23 -0.04 0.95 0.85 3dhoA1 GLU 31 H 0.01 0.62 0.30 -0.55 8.60 8.99 3dhoA1 GLU 31 HA -0.01 0.15 0.78 -0.75 4.29 4.46 3dhoA1 GLU 31 HB2 -0.00 0.02 -0.08 -0.04 2.09 1.98 3dhoA1 GLU 31 HB3 -0.01 -0.03 0.15 -0.04 1.99 2.06 3dhoA1 GLU 31 HG2 -0.02 -0.02 -0.23 -0.04 2.34 2.02 3dhoA1 GLU 31 HG3 -0.02 0.02 -0.00 -0.04 2.34 2.30 3dhoA1 VAL 32 H -0.03 0.24 0.10 -0.55 8.24 8.01 3dhoA1 VAL 32 HA -0.05 0.30 1.09 -0.75 4.13 4.72 3dhoA1 VAL 32 HB -0.04 -0.06 -0.04 -0.04 2.12 1.94 3dhoA1 VAL 32 HG13 -0.06 0.04 -0.14 -0.04 0.97 0.77 3dhoA1 VAL 32 HG23 0.01 -0.00 -0.35 -0.04 0.95 0.56 3dhoA1 GLY 33 H -0.09 0.58 0.13 -0.55 8.43 8.52 3dhoA1 GLY 33 HA2 -0.10 0.02 0.49 -0.51 4.01 3.91 3dhoA1 GLY 33 HA3 -0.11 -0.06 -0.11 -0.51 4.01 3.22 3dhoA1 GLU 34 H -0.17 0.12 0.19 -0.55 8.60 8.19 3dhoA1 GLU 34 HA -0.43 0.09 0.48 -0.75 4.29 3.67 3dhoA1 GLU 34 HB2 -0.28 0.01 0.16 -0.04 2.09 1.94 3dhoA1 GLU 34 HB3 -0.92 0.02 0.14 -0.04 1.99 1.18 3dhoA1 GLU 34 HG2 -0.25 0.02 0.07 -0.04 2.34 2.14 3dhoA1 GLU 34 HG3 -0.27 0.05 0.07 -0.04 2.34 2.14 3dhoA1 TYR 35 H -0.95 0.19 0.22 -0.55 8.29 7.20 3dhoA1 TYR 35 HA -1.12 0.06 0.36 -0.75 4.56 3.10 3dhoA1 TYR 35 HB2 -1.12 0.03 0.05 -0.04 3.06 1.98 3dhoA1 TYR 35 HB3 -0.24 0.03 0.09 -0.04 2.98 2.82 3dhoA1 TYR 35 HD2 -0.51 0.03 -0.12 -0.04 7.15 6.51 3dhoA1 TYR 35 HE2 0.02 0.13 -0.01 -0.04 6.85 6.94 3dhoA1 SER 36 H -0.20 0.32 -0.58 -0.55 8.46 7.45 3dhoA1 SER 36 HA 0.10 0.22 0.63 -0.75 4.49 4.69 3dhoA1 SER 36 HB2 -0.08 0.07 0.11 -0.04 3.95 4.00 3dhoA1 SER 36 HB3 -0.06 0.02 0.00 -0.04 3.93 3.86 3dhoA1 TYR 37 H 0.17 0.57 0.39 -0.55 8.29 8.87 3dhoA1 TYR 37 HA 0.16 0.14 1.22 -0.75 4.56 5.33 3dhoA1 TYR 37 HB2 0.12 0.09 0.06 -0.04 3.06 3.29 3dhoA1 TYR 37 HB3 0.34 0.11 -0.09 -0.04 2.98 3.30 3dhoA1 TYR 37 HD2 0.06 0.12 -0.06 -0.04 7.15 7.23 3dhoA1 TYR 37 HE2 -0.01 -0.02 -0.11 -0.04 6.85 6.68 3dhoA1 TYR 38 H 0.18 0.70 0.39 -0.55 8.29 9.01 3dhoA1 TYR 38 HA -0.37 0.28 0.96 -0.75 4.56 4.68 3dhoA1 TYR 38 HB2 -0.54 -0.02 -0.02 -0.04 3.06 2.43 3dhoA1 TYR 38 HB3 -0.05 -0.03 0.13 -0.04 2.98 2.99 3dhoA1 TYR 38 HD2 -0.02 0.05 -0.09 -0.04 7.15 7.06 3dhoA1 TYR 38 HE2 0.14 0.11 -0.12 -0.04 6.85 6.94 3dhoA1 ASP 39 H -0.36 0.71 0.14 -0.55 8.40 8.34 3dhoA1 ASP 39 HA -0.04 0.07 0.67 -0.75 4.63 4.58 3dhoA1 ASP 39 HB2 -0.02 -0.01 -0.01 -0.04 2.71 2.63 3dhoA1 ASP 39 HB3 -0.12 -0.05 0.22 -0.04 2.70 2.70 3dhoA1 SER 40 H -0.24 0.66 0.11 -0.55 8.46 8.45 3dhoA1 SER 40 HA -0.74 -0.06 0.20 -0.75 4.49 3.14 3dhoA1 SER 40 HB2 0.02 0.26 0.15 -0.04 3.95 4.34 3dhoA1 SER 40 HB3 -0.02 -0.10 0.16 -0.04 3.93 3.93 3dhoA1 LYS 41 H 0.00 0.06 0.21 -0.55 8.42 8.14 3dhoA1 LYS 41 HA -0.02 0.19 0.64 -0.75 4.32 4.38 3dhoA1 LYS 41 HB2 0.06 -0.08 0.11 -0.04 1.87 1.91 3dhoA1 LYS 41 HB3 0.07 -0.04 0.12 -0.04 1.79 1.90 3dhoA1 LYS 41 HG2 0.03 0.02 -0.11 -0.04 1.46 1.36 3dhoA1 LYS 41 HG3 0.02 0.03 0.02 -0.04 1.46 1.49 3dhoA1 LYS 41 HD2 0.05 -0.00 -0.04 -0.04 1.69 1.66 3dhoA1 LYS 41 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 3dhoA1 LYS 41 HE2 0.07 -0.09 -0.10 -0.04 2.99 2.83 3dhoA1 LYS 41 HE3 0.04 0.06 -0.04 -0.04 2.99 3.01 3dhoA1 ASN 42 H 0.06 -0.05 0.08 -0.55 8.53 8.07 3dhoA1 ASN 42 HA 0.02 0.28 0.82 -0.75 4.76 5.13 3dhoA1 ASN 42 HB2 0.04 -0.05 0.05 -0.04 2.88 2.87 3dhoA1 ASN 42 HB3 0.03 0.04 0.19 -0.04 2.79 3.01 3dhoA1 ASN 42 HD21 0.02 0.04 -0.07 -0.04 7.03 6.99 3dhoA1 ASN 42 HD22 0.03 -0.02 -0.05 -0.04 7.74 7.65 3dhoA1 GLY 43 H 0.04 0.13 -0.16 -0.55 8.43 7.89 3dhoA1 GLY 43 HA2 0.06 0.13 0.24 -0.51 4.01 3.93 3dhoA1 GLY 43 HA3 0.04 0.15 0.65 -0.51 4.01 4.34 3dhoA1 GLU 44 H 0.10 -0.17 -0.29 -0.55 8.60 7.69 3dhoA1 GLU 44 HA 0.09 0.08 0.34 -0.75 4.29 4.04 3dhoA1 GLU 44 HB2 0.08 0.07 0.05 -0.04 2.09 2.24 3dhoA1 GLU 44 HB3 0.08 0.01 0.03 -0.04 1.99 2.07 3dhoA1 GLU 44 HG2 0.30 0.07 -0.33 -0.04 2.34 2.33 3dhoA1 GLU 44 HG3 0.13 0.11 -0.10 -0.04 2.34 2.45 3dhoA1 THR 45 H 0.09 0.09 0.18 -0.55 8.28 8.09 3dhoA1 THR 45 HA 0.22 0.26 0.76 -0.75 4.39 4.87 3dhoA1 THR 45 HB 0.06 -0.05 0.12 -0.04 4.32 4.41 3dhoA1 THR 45 HG23 0.12 0.05 0.02 -0.04 1.22 1.37 3dhoA1 PHE 46 H 0.21 0.21 0.10 -0.55 8.34 8.31 3dhoA1 PHE 46 HA -0.43 0.11 0.08 -0.75 4.62 3.62 3dhoA1 PHE 46 HB2 -0.20 0.03 0.03 -0.04 3.15 2.97 3dhoA1 PHE 46 HB3 -0.12 0.03 -0.02 -0.04 3.06 2.91 3dhoA1 PHE 46 HD2 -1.02 -0.01 -0.13 -0.04 7.28 6.09 3dhoA1 PHE 46 HE2 -0.26 0.07 -0.14 -0.04 7.38 7.00 3dhoA1 PHE 46 HZ -0.15 0.02 -0.19 -0.04 7.32 6.95 3dhoA1 ASP 47 H -0.02 0.06 -0.31 -0.55 8.40 7.58 3dhoA1 ASP 47 HA -0.19 0.10 0.38 -0.75 4.63 4.17 3dhoA1 ASP 47 HB2 -0.07 0.06 0.01 -0.04 2.71 2.67 3dhoA1 ASP 47 HB3 -0.04 0.06 0.01 -0.04 2.70 2.69 3dhoA1 LYS 48 H -0.12 0.31 -0.29 -0.55 8.42 7.77 3dhoA1 LYS 48 HA -0.12 0.08 0.39 -0.75 4.32 3.92 3dhoA1 LYS 48 HB2 -0.06 0.08 -0.04 -0.04 1.87 1.80 3dhoA1 LYS 48 HB3 -0.06 -0.01 0.06 -0.04 1.79 1.74 3dhoA1 LYS 48 HG2 -0.02 -0.03 0.08 -0.04 1.46 1.45 3dhoA1 LYS 48 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.41 3dhoA1 LYS 48 HD2 -0.04 0.04 0.01 -0.04 1.69 1.66 3dhoA1 LYS 48 HD3 -0.05 -0.03 -0.11 -0.04 1.68 1.45 3dhoA1 LYS 48 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 3dhoA1 LYS 48 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 3dhoA1 GLN 49 H -0.47 0.40 -0.51 -0.55 8.47 7.35 3dhoA1 GLN 49 HA -0.24 0.11 0.65 -0.75 4.36 4.12 3dhoA1 GLN 49 HB2 -1.30 0.10 0.05 -0.04 2.15 0.96 3dhoA1 GLN 49 HB3 -0.38 0.22 0.20 -0.04 2.02 2.02 3dhoA1 GLN 49 HG2 -0.32 -0.07 -0.13 -0.04 2.40 1.84 3dhoA1 GLN 49 HG3 -0.28 -0.04 -0.05 -0.04 2.39 1.97 3dhoA1 GLN 49 HE21 0.03 -0.05 -0.13 -0.04 6.97 6.77 3dhoA1 GLN 49 HE22 0.01 0.53 -0.31 -0.04 7.69 7.89 3dhoA1 ILE 50 H -0.38 0.37 -0.25 -0.55 8.25 7.44 3dhoA1 ILE 50 HA -0.27 0.15 0.91 -0.75 4.18 4.21 3dhoA1 ILE 50 HB -0.21 0.08 0.16 -0.04 1.89 1.89 3dhoA1 ILE 50 HG12 -0.26 -0.01 -0.09 -0.04 1.49 1.08 3dhoA1 ILE 50 HG13 -0.70 -0.02 -0.18 -0.04 1.21 0.27 3dhoA1 ILE 50 HG23 -0.12 -0.02 -0.16 -0.04 0.93 0.60 3dhoA1 ILE 50 HD13 -0.15 -0.02 -0.09 -0.04 0.88 0.59 3dhoA1 LEU 51 H -0.20 0.79 0.34 -0.55 8.37 8.74 3dhoA1 LEU 51 HA -0.36 0.15 0.74 -0.75 4.35 4.13 3dhoA1 LEU 51 HB2 -0.29 -0.02 0.01 -0.04 1.64 1.30 3dhoA1 LEU 51 HB3 -0.96 -0.04 -0.01 -0.04 1.64 0.59 3dhoA1 LEU 51 HG -0.21 0.12 -0.21 -0.04 1.64 1.30 3dhoA1 LEU 51 HD13 -0.18 -0.01 -0.08 -0.04 0.93 0.62 3dhoA1 LEU 51 HD23 -0.25 0.02 -0.37 -0.04 0.89 0.25 3dhoA1 TYR 52 H -0.46 0.21 0.13 -0.55 8.29 7.62 3dhoA1 TYR 52 HA -0.65 0.08 0.24 -0.75 4.56 3.48 3dhoA1 TYR 52 HB2 -0.17 0.20 -0.16 -0.04 3.06 2.89 3dhoA1 TYR 52 HB3 -0.22 -0.19 0.04 -0.04 2.98 2.58 3dhoA1 TYR 52 HD2 -0.01 0.05 -0.13 -0.04 7.15 7.02 3dhoA1 TYR 52 HE2 0.01 0.03 -0.06 -0.04 6.85 6.79 3dhoA1 HIS 53 H -0.22 0.19 -0.31 -0.55 8.41 7.52 3dhoA1 HIS 53 HA -0.21 0.05 0.85 -0.75 4.63 4.57 3dhoA1 HIS 53 HB2 -0.15 0.03 -0.18 -0.04 3.26 2.92 3dhoA1 HIS 53 HB3 -0.12 0.03 0.02 -0.04 3.20 3.09 3dhoA1 HIS 53 HD2 -0.06 -0.14 -0.05 -0.04 6.97 6.68 3dhoA1 HIS 53 HE1 -0.03 0.17 -0.14 -0.04 7.75 7.71 3dhoA1 TYR 54 H -0.00 0.19 0.05 -0.55 8.29 7.98 3dhoA1 TYR 54 HA -0.05 0.27 0.83 -0.75 4.56 4.86 3dhoA1 TYR 54 HB2 0.02 -0.04 0.09 -0.04 3.06 3.09 3dhoA1 TYR 54 HB3 -0.01 -0.02 0.02 -0.04 2.98 2.93 3dhoA1 TYR 54 HD2 0.02 0.09 -0.08 -0.04 7.15 7.13 3dhoA1 TYR 54 HE2 0.05 0.16 -0.03 -0.04 6.85 6.98 3dhoA1 PRO 55 HA -0.07 0.13 0.36 -0.51 4.44 4.35 3dhoA1 PRO 55 HB2 -0.02 -0.00 0.08 -0.04 2.28 2.30 3dhoA1 PRO 55 HB3 -0.04 0.04 0.08 -0.04 2.02 2.06 3dhoA1 PRO 55 HG2 -0.03 0.04 0.10 -0.04 2.03 2.10 3dhoA1 PRO 55 HG3 -0.09 0.10 0.06 -0.04 2.03 2.05 3dhoA1 PRO 55 HD2 0.05 0.06 0.22 -0.04 3.68 3.96 3dhoA1 PRO 55 HD3 -0.00 0.30 0.24 -0.04 3.65 4.15 3dhoA1 ILE 56 H 0.03 0.09 -0.24 -0.55 8.25 7.58 3dhoA1 ILE 56 HA 0.01 0.07 0.32 -0.75 4.18 3.82 3dhoA1 ILE 56 HB -0.01 -0.02 0.07 -0.04 1.89 1.89 3dhoA1 ILE 56 HG12 0.00 0.03 -0.07 -0.04 1.49 1.42 3dhoA1 ILE 56 HG13 -0.00 0.00 0.09 -0.04 1.21 1.26 3dhoA1 ILE 56 HG23 0.02 0.00 -0.08 -0.04 0.93 0.83 3dhoA1 ILE 56 HD13 -0.02 -0.00 -0.00 -0.04 0.88 0.82 3dhoA1 LEU 57 H 0.09 0.33 -0.27 -0.55 8.37 7.97 3dhoA1 LEU 57 HA 0.04 0.14 0.52 -0.75 4.35 4.30 3dhoA1 LEU 57 HB2 0.10 0.01 0.10 -0.04 1.64 1.82 3dhoA1 LEU 57 HB3 0.06 0.00 0.10 -0.04 1.64 1.77 3dhoA1 LEU 57 HG 0.15 -0.10 -0.02 -0.04 1.64 1.63 3dhoA1 LEU 57 HD13 0.12 0.01 -0.11 -0.04 0.93 0.91 3dhoA1 LEU 57 HD23 0.05 0.03 -0.08 -0.04 0.89 0.85 3dhoA1 ASN 58 H 0.03 0.37 -0.28 -0.55 8.53 8.11 3dhoA1 ASN 58 HA 0.02 0.07 0.28 -0.75 4.76 4.37 3dhoA1 ASN 58 HB2 0.02 0.05 -0.20 -0.04 2.88 2.70 3dhoA1 ASN 58 HB3 0.02 0.04 -0.03 -0.04 2.79 2.78 3dhoA1 ASN 58 HD21 0.01 -0.05 0.02 -0.04 7.03 6.96 3dhoA1 ASN 58 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 3dhoA1 ASP 59 H 0.08 -0.02 -0.55 -0.55 8.40 7.36 3dhoA1 ASP 59 HA 0.04 0.08 0.64 -0.75 4.63 4.64 3dhoA1 ASP 59 HB2 0.01 0.08 0.05 -0.04 2.71 2.81 3dhoA1 ASP 59 HB3 0.03 0.04 0.04 -0.04 2.70 2.76 3dhoA1 LYS 60 H 0.02 0.08 0.20 -0.55 8.42 8.16 3dhoA1 LYS 60 HA 0.14 0.37 0.95 -0.75 4.32 5.03 3dhoA1 LYS 60 HB2 0.01 -0.10 0.03 -0.04 1.87 1.78 3dhoA1 LYS 60 HB3 0.03 0.05 -0.09 -0.04 1.79 1.74 3dhoA1 LYS 60 HG2 0.04 0.01 -0.12 -0.04 1.46 1.35 3dhoA1 LYS 60 HG3 0.04 0.10 -0.23 -0.04 1.46 1.32 3dhoA1 LYS 60 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.60 3dhoA1 LYS 60 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 3dhoA1 LYS 60 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.89 3dhoA1 LYS 60 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.87 3dhoA1 LEU 61 H 0.06 0.76 0.38 -0.55 8.37 9.02 3dhoA1 LEU 61 HA -0.08 0.22 0.98 -0.75 4.35 4.72 3dhoA1 LEU 61 HB2 -0.27 -0.03 0.01 -0.04 1.64 1.31 3dhoA1 LEU 61 HB3 -0.04 0.04 0.19 -0.04 1.64 1.78 3dhoA1 LEU 61 HG -0.02 -0.04 -0.31 -0.04 1.64 1.22 3dhoA1 LEU 61 HD13 -0.07 0.02 -0.07 -0.04 0.93 0.77 3dhoA1 LEU 61 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.66 3dhoA1 LYS 62 H -0.04 0.71 0.35 -0.55 8.42 8.89 3dhoA1 LYS 62 HA -0.02 0.26 0.95 -0.75 4.32 4.76 3dhoA1 LYS 62 HB2 -0.03 -0.06 0.11 -0.04 1.87 1.85 3dhoA1 LYS 62 HB3 -0.03 0.00 -0.02 -0.04 1.79 1.70 3dhoA1 LYS 62 HG2 -0.01 0.02 -0.08 -0.04 1.46 1.35 3dhoA1 LYS 62 HG3 -0.01 -0.04 -0.45 -0.04 1.46 0.92 3dhoA1 LYS 62 HD2 -0.02 -0.03 -0.11 -0.04 1.69 1.49 3dhoA1 LYS 62 HD3 -0.01 -0.01 -0.10 -0.04 1.68 1.52 3dhoA1 LYS 62 HE2 -0.01 0.00 -0.17 -0.04 2.99 2.77 3dhoA1 LYS 62 HE3 -0.01 -0.02 -0.10 -0.04 2.99 2.82 3dhoA1 ILE 63 H -0.04 0.74 0.40 -0.55 8.25 8.80 3dhoA1 ILE 63 HA -0.07 0.16 0.91 -0.75 4.18 4.44 3dhoA1 ILE 63 HB -0.04 -0.06 0.15 -0.04 1.89 1.90 3dhoA1 ILE 63 HG12 -0.02 0.02 -0.08 -0.04 1.49 1.36 3dhoA1 ILE 63 HG13 -0.01 -0.06 -0.48 -0.04 1.21 0.62 3dhoA1 ILE 63 HG23 -0.08 0.04 -0.07 -0.04 0.93 0.78 3dhoA1 ILE 63 HD13 0.06 -0.01 -0.15 -0.04 0.88 0.74 3dhoA1 GLY 64 H -0.13 0.56 0.10 -0.55 8.43 8.42 3dhoA1 GLY 64 HA2 -0.12 0.05 0.47 -0.51 4.01 3.90 3dhoA1 GLY 64 HA3 -0.22 -0.04 0.07 -0.51 4.01 3.32 3dhoA1 LYS 65 H -0.20 0.08 0.16 -0.55 8.42 7.90 3dhoA1 LYS 65 HA -0.17 0.22 0.58 -0.75 4.32 4.19 3dhoA1 LYS 65 HB2 0.07 -0.06 0.07 -0.04 1.87 1.92 3dhoA1 LYS 65 HB3 -0.25 0.14 0.13 -0.04 1.79 1.77 3dhoA1 LYS 65 HG2 -0.10 -0.19 0.12 -0.04 1.46 1.25 3dhoA1 LYS 65 HG3 -0.04 -0.08 0.06 -0.04 1.46 1.36 3dhoA1 LYS 65 HD2 0.21 0.16 0.03 -0.04 1.69 2.05 3dhoA1 LYS 65 HD3 0.11 0.02 0.09 -0.04 1.68 1.87 3dhoA1 LYS 65 HE2 0.04 -0.06 0.06 -0.04 2.99 2.98 3dhoA1 LYS 65 HE3 0.05 -0.06 0.02 -0.04 2.99 2.95 3dhoA1 PHE 66 H -0.37 0.43 0.20 -0.55 8.34 8.05 3dhoA1 PHE 66 HA 0.18 0.13 0.19 -0.75 4.62 4.37 3dhoA1 PHE 66 HB2 0.02 -0.02 -0.06 -0.04 3.15 3.04 3dhoA1 PHE 66 HB3 0.33 0.04 0.17 -0.04 3.06 3.55 3dhoA1 PHE 66 HD2 0.07 -0.02 -0.10 -0.04 7.28 7.19 3dhoA1 PHE 66 HE2 -0.09 0.10 0.01 -0.04 7.38 7.36 3dhoA1 PHE 66 HZ -0.10 0.02 -0.02 -0.04 7.32 7.17 3dhoA1 CYS 67 H 0.03 0.07 -0.30 -0.55 8.50 7.75 3dhoA1 CYS 67 HA 0.08 0.16 0.76 -0.75 4.58 4.83 3dhoA1 CYS 67 HB2 -0.04 -0.06 -0.03 -0.04 2.97 2.80 3dhoA1 CYS 67 HB3 -0.02 0.10 -0.07 -0.04 2.97 2.94 3dhoA1 SER 68 H 0.12 0.65 0.25 -0.55 8.46 8.93 3dhoA1 SER 68 HA -0.30 0.13 0.86 -0.75 4.49 4.42 3dhoA1 SER 68 HB2 0.11 -0.07 0.17 -0.04 3.95 4.12 3dhoA1 SER 68 HB3 -0.05 -0.00 -0.03 -0.04 3.93 3.81 3dhoA1 ILE 69 H -0.47 0.66 0.26 -0.55 8.25 8.15 3dhoA1 ILE 69 HA 0.02 0.10 0.98 -0.75 4.18 4.53 3dhoA1 ILE 69 HB -0.23 -0.02 0.21 -0.04 1.89 1.81 3dhoA1 ILE 69 HG12 -0.20 0.03 -0.20 -0.04 1.49 1.08 3dhoA1 ILE 69 HG13 -0.35 -0.02 -0.14 -0.04 1.21 0.66 3dhoA1 ILE 69 HG23 -0.01 0.03 -0.09 -0.04 0.93 0.81 3dhoA1 ILE 69 HD13 -0.05 0.01 -0.21 -0.04 0.88 0.60 3dhoA1 GLY 70 H 0.11 0.66 0.22 -0.55 8.43 8.88 3dhoA1 GLY 70 HA2 0.05 0.03 0.34 -0.51 4.01 3.93 3dhoA1 GLY 70 HA3 0.13 -0.05 0.21 -0.51 4.01 3.79 3dhoA1 PRO 71 HA -0.12 0.03 0.43 -0.51 4.44 4.28 3dhoA1 PRO 71 HB2 0.01 -0.05 0.01 -0.04 2.28 2.21 3dhoA1 PRO 71 HB3 -0.08 0.24 -0.05 -0.04 2.02 2.09 3dhoA1 PRO 71 HG2 0.04 -0.07 0.16 -0.04 2.03 2.11 3dhoA1 PRO 71 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 3dhoA1 PRO 71 HD2 0.07 -0.04 0.26 -0.04 3.68 3.93 3dhoA1 PRO 71 HD3 -0.01 0.19 0.24 -0.04 3.65 4.03 3dhoA1 GLY 72 H 0.36 0.12 0.19 -0.55 8.43 8.55 3dhoA1 GLY 72 HA2 0.16 0.02 0.31 -0.51 4.01 3.98 3dhoA1 GLY 72 HA3 0.10 0.06 0.41 -0.51 4.01 4.07 3dhoA1 VAL 73 H 0.26 0.25 -0.44 -0.55 8.24 7.76 3dhoA1 VAL 73 HA 0.07 0.23 0.41 -0.75 4.13 4.09 3dhoA1 VAL 73 HB 0.26 -0.04 -0.01 -0.04 2.12 2.29 3dhoA1 VAL 73 HG13 0.09 -0.01 -0.25 -0.04 0.97 0.76 3dhoA1 VAL 73 HG23 0.09 -0.04 -0.11 -0.04 0.95 0.85 3dhoA1 THR 74 H 0.01 0.56 0.34 -0.55 8.28 8.65 3dhoA1 THR 74 HA -0.10 0.28 0.98 -0.75 4.39 4.79 3dhoA1 THR 74 HB -0.08 -0.00 0.01 -0.04 4.32 4.20 3dhoA1 THR 74 HG23 -0.05 0.03 -0.09 -0.04 1.22 1.07 3dhoA1 ILE 75 H -0.17 0.71 0.27 -0.55 8.25 8.51 3dhoA1 ILE 75 HA -0.05 0.16 0.99 -0.75 4.18 4.52 3dhoA1 ILE 75 HB -0.15 -0.03 0.07 -0.04 1.89 1.74 3dhoA1 ILE 75 HG12 -0.00 0.02 -0.11 -0.04 1.49 1.35 3dhoA1 ILE 75 HG13 0.03 -0.03 -0.45 -0.04 1.21 0.71 3dhoA1 ILE 75 HG23 -0.11 -0.00 -0.22 -0.04 0.93 0.55 3dhoA1 ILE 75 HD13 0.11 -0.01 -0.16 -0.04 0.88 0.77 3dhoA1 ILE 76 H -0.05 0.88 0.22 -0.55 8.25 8.75 3dhoA1 ILE 76 HA -0.01 0.05 0.74 -0.75 4.18 4.20 3dhoA1 ILE 76 HB 0.00 -0.02 0.19 -0.04 1.89 2.03 3dhoA1 ILE 76 HG12 -0.01 0.08 -0.16 -0.04 1.49 1.36 3dhoA1 ILE 76 HG13 0.03 -0.04 -0.11 -0.04 1.21 1.05 3dhoA1 ILE 76 HG23 0.15 0.03 -0.10 -0.04 0.93 0.97 3dhoA1 ILE 76 HD13 0.02 -0.01 -0.23 -0.04 0.88 0.62 3dhoA1 MET 77 H -0.04 0.64 0.20 -0.55 8.47 8.72 3dhoA1 MET 77 HA -0.10 0.11 0.60 -0.75 4.52 4.37 3dhoA1 MET 77 HB2 -0.10 0.09 -0.26 -0.04 2.15 1.84 3dhoA1 MET 77 HB3 -0.15 -0.14 0.12 -0.04 2.03 1.83 3dhoA1 MET 77 HG2 -0.26 0.07 -0.21 -0.04 2.63 2.19 3dhoA1 MET 77 HG3 -0.87 -0.01 -0.15 -0.04 2.56 1.49 3dhoA1 MET 77 HE3 -0.35 0.02 -0.21 -0.04 2.10 1.52 3dhoA1 ASN 78 H -0.01 0.12 0.19 -0.55 8.53 8.28 3dhoA1 ASN 78 HA -0.01 0.15 0.29 -0.75 4.76 4.43 3dhoA1 ASN 78 HB2 0.02 -0.01 0.18 -0.04 2.88 3.03 3dhoA1 ASN 78 HB3 0.01 0.13 0.23 -0.04 2.79 3.12 3dhoA1 ASN 78 HD21 -0.02 0.23 0.14 -0.04 7.03 7.34 3dhoA1 ASN 78 HD22 -0.01 -0.03 0.12 -0.04 7.74 7.78 3dhoA1 GLY 79 H -0.04 0.47 -0.18 -0.55 8.43 8.13 3dhoA1 GLY 79 HA2 0.17 0.04 0.31 -0.51 4.01 4.03 3dhoA1 GLY 79 HA3 -0.11 -0.02 0.32 -0.51 4.01 3.70 3dhoA1 ALA 80 H -0.19 0.16 -0.29 -0.55 8.40 7.53 3dhoA1 ALA 80 HA -0.24 0.17 0.78 -0.75 4.34 4.30 3dhoA1 ALA 80 HB3 -0.92 -0.01 0.02 -0.04 1.41 0.45 3dhoA1 ASN 81 H -0.04 0.32 -0.17 -0.55 8.53 8.09 3dhoA1 ASN 81 HA 0.02 -0.04 0.45 -0.75 4.76 4.43 3dhoA1 ASN 81 HB2 0.01 0.06 0.14 -0.04 2.88 3.06 3dhoA1 ASN 81 HB3 0.02 0.04 0.06 -0.04 2.79 2.87 3dhoA1 ASN 81 HD21 -0.00 -0.27 0.05 -0.04 7.03 6.77 3dhoA1 ASN 81 HD22 0.01 0.62 0.12 -0.04 7.74 8.44 3dhoA1 HIS 82 H 0.14 0.07 0.21 -0.55 8.41 8.29 3dhoA1 HIS 82 HA -0.04 0.11 0.82 -0.75 4.63 4.78 3dhoA1 HIS 82 HB2 -0.03 -0.08 0.13 -0.04 3.26 3.24 3dhoA1 HIS 82 HB3 -0.02 0.14 0.13 -0.04 3.20 3.40 3dhoA1 HIS 82 HD2 -0.08 0.29 -0.12 -0.04 6.97 7.01 3dhoA1 HIS 82 HE1 -0.08 -0.09 0.06 -0.04 7.75 7.60 3dhoA1 ARG 83 H 0.00 0.09 0.12 -0.55 8.46 8.12 3dhoA1 ARG 83 HA 0.03 0.16 0.68 -0.75 4.34 4.45 3dhoA1 ARG 83 HB2 0.01 0.01 0.10 -0.04 1.90 1.98 3dhoA1 ARG 83 HB3 0.04 0.03 0.09 -0.04 1.80 1.91 3dhoA1 ARG 83 HG2 0.03 -0.21 -0.04 -0.04 1.67 1.41 3dhoA1 ARG 83 HG3 0.02 0.28 0.12 -0.04 1.67 2.04 3dhoA1 ARG 83 HD2 0.03 -0.02 0.02 -0.04 3.22 3.20 3dhoA1 ARG 83 HD3 0.04 0.03 -0.01 -0.04 3.22 3.24 3dhoA1 MET 84 H 0.03 0.12 0.18 -0.55 8.47 8.25 3dhoA1 MET 84 HA 0.04 0.24 0.62 -0.75 4.52 4.66 3dhoA1 MET 84 HB2 0.02 -0.02 0.13 -0.04 2.15 2.23 3dhoA1 MET 84 HB3 0.03 0.09 -0.35 -0.04 2.03 1.76 3dhoA1 MET 84 HG2 0.02 0.03 0.02 -0.04 2.63 2.66 3dhoA1 MET 84 HG3 0.01 -0.02 -0.04 -0.04 2.56 2.46 3dhoA1 MET 84 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 3dhoA1 ASP 85 H 0.02 0.08 0.09 -0.55 8.40 8.04 3dhoA1 ASP 85 HA 0.01 0.16 0.70 -0.75 4.63 4.74 3dhoA1 ASP 85 HB2 0.01 -0.00 0.13 -0.04 2.71 2.80 3dhoA1 ASP 85 HB3 0.01 0.03 0.11 -0.04 2.70 2.81 3dhoA1 GLY 86 H 0.03 0.06 -0.40 -0.55 8.43 7.57 3dhoA1 GLY 86 HA2 0.01 0.15 0.41 -0.51 4.01 4.08 3dhoA1 GLY 86 HA3 0.02 -0.05 0.35 -0.51 4.01 3.81 3dhoA1 SER 87 H 0.05 0.09 0.11 -0.55 8.46 8.16 3dhoA1 SER 87 HA 0.06 0.05 0.51 -0.75 4.49 4.36 3dhoA1 SER 87 HB2 0.10 0.02 0.14 -0.04 3.95 4.18 3dhoA1 SER 87 HB3 0.20 0.05 0.15 -0.04 3.93 4.28 3dhoA1 THR 88 H 0.07 0.10 0.21 -0.55 8.28 8.10 3dhoA1 THR 88 HA 0.11 0.50 0.69 -0.75 4.39 4.94 3dhoA1 THR 88 HB 0.07 -0.01 0.15 -0.04 4.32 4.48 3dhoA1 THR 88 HG23 0.02 0.03 0.06 -0.04 1.22 1.29 3dhoA1 TYR 89 H 0.14 -0.06 -0.25 -0.55 8.29 7.56 3dhoA1 TYR 89 HA -0.02 0.17 0.52 -0.75 4.56 4.47 3dhoA1 TYR 89 HB2 -0.20 -0.02 0.07 -0.04 3.06 2.88 3dhoA1 TYR 89 HB3 -0.57 -0.05 0.08 -0.04 2.98 2.40 3dhoA1 TYR 89 HD2 -1.24 -0.06 -0.11 -0.04 7.15 5.70 3dhoA1 TYR 89 HE2 -0.20 -0.00 -0.08 -0.04 6.85 6.52 3dhoA1 PRO 90 HA -0.11 0.14 0.44 -0.51 4.44 4.40 3dhoA1 PRO 90 HB2 -0.26 -0.10 0.19 -0.04 2.28 2.07 3dhoA1 PRO 90 HB3 -0.37 0.13 0.12 -0.04 2.02 1.86 3dhoA1 PRO 90 HG2 -0.30 -0.03 0.08 -0.04 2.03 1.74 3dhoA1 PRO 90 HG3 -0.24 0.09 0.10 -0.04 2.03 1.95 3dhoA1 PRO 90 HD2 -1.06 0.04 0.08 -0.04 3.68 2.70 3dhoA1 PRO 90 HD3 -0.13 0.28 0.29 -0.04 3.65 4.05 3dhoA1 PHE 91 H -0.02 0.52 -0.01 -0.55 8.34 8.28 3dhoA1 PHE 91 HA 0.39 0.04 0.28 -0.75 4.62 4.57 3dhoA1 PHE 91 HB2 -0.10 0.03 0.10 -0.04 3.15 3.14 3dhoA1 PHE 91 HB3 -0.43 -0.01 -0.01 -0.04 3.06 2.57 3dhoA1 PHE 91 HD2 -1.04 0.05 0.05 -0.04 7.28 6.31 3dhoA1 PHE 91 HE2 -0.33 -0.02 0.01 -0.04 7.38 7.01 3dhoA1 PHE 91 HZ -0.24 -0.03 0.01 -0.04 7.32 7.02 3dhoA1 ASN 92 H 0.23 0.16 -0.35 -0.55 8.53 8.03 3dhoA1 ASN 92 HA 0.29 0.04 -0.14 -0.75 4.76 4.20 3dhoA1 ASN 92 HB2 0.08 -0.01 -0.07 -0.04 2.88 2.84 3dhoA1 ASN 92 HB3 0.14 0.11 -0.41 -0.04 2.79 2.59 3dhoA1 ASN 92 HD21 -0.07 0.04 -0.05 -0.04 7.03 6.92 3dhoA1 ASN 92 HD22 -0.02 -0.02 -0.10 -0.04 7.74 7.56 3dhoA1 LEU 93 H -0.08 0.45 -0.33 -0.55 8.37 7.87 3dhoA1 LEU 93 HA -0.18 0.01 0.34 -0.75 4.35 3.77 3dhoA1 LEU 93 HB2 -0.34 -0.03 0.11 -0.04 1.64 1.34 3dhoA1 LEU 93 HB3 -0.81 0.17 0.09 -0.04 1.64 1.05 3dhoA1 LEU 93 HG -0.76 -0.01 -0.11 -0.04 1.64 0.72 3dhoA1 LEU 93 HD13 -0.22 -0.01 0.05 -0.04 0.93 0.71 3dhoA1 LEU 93 HD23 -0.46 -0.00 0.00 -0.04 0.89 0.38 3dhoA1 PHE 94 H 0.24 0.53 -0.31 -0.55 8.34 8.25 3dhoA1 PHE 94 HA 0.05 0.12 0.55 -0.75 4.62 4.58 3dhoA1 PHE 94 HB2 0.43 0.11 0.04 -0.04 3.15 3.69 3dhoA1 PHE 94 HB3 0.05 -0.05 0.07 -0.04 3.06 3.08 3dhoA1 PHE 94 HD2 0.15 0.05 -0.03 -0.04 7.28 7.41 3dhoA1 PHE 94 HE2 -0.29 -0.02 -0.10 -0.04 7.38 6.93 3dhoA1 PHE 94 HZ -0.05 -0.01 -0.04 -0.04 7.32 7.17 3dhoA1 GLY 95 H 0.19 0.34 -0.27 -0.55 8.43 8.15 3dhoA1 GLY 95 HA2 0.10 -0.12 0.29 -0.51 4.01 3.77 3dhoA1 GLY 95 HA3 0.03 0.05 0.28 -0.51 4.01 3.87 3dhoA1 ASN 96 H -0.03 0.16 0.18 -0.55 8.53 8.30 3dhoA1 ASN 96 HA -0.06 0.01 0.34 -0.75 4.76 4.30 3dhoA1 ASN 96 HB2 -0.12 0.03 0.15 -0.04 2.88 2.90 3dhoA1 ASN 96 HB3 -0.28 0.11 0.23 -0.04 2.79 2.82 3dhoA1 ASN 96 HD21 -0.10 -0.02 0.05 -0.04 7.03 6.93 3dhoA1 ASN 96 HD22 -0.20 0.03 0.08 -0.04 7.74 7.61 3dhoA1 GLY 97 H 0.02 0.03 -0.22 -0.55 8.43 7.70 3dhoA1 GLY 97 HA2 0.05 0.01 0.30 -0.51 4.01 3.86 3dhoA1 GLY 97 HA3 0.06 0.28 0.76 -0.51 4.01 4.59 3dhoA1 TRP 98 H 0.17 0.65 -0.50 -0.55 7.97 7.73 3dhoA1 TRP 98 HA 0.22 0.11 0.32 -0.75 4.62 4.52 3dhoA1 TRP 98 HB2 0.23 0.19 -0.09 -0.04 3.23 3.52 3dhoA1 TRP 98 HB3 0.34 -0.14 -0.30 -0.04 3.23 3.10 3dhoA1 TRP 98 HD1 0.17 -0.05 -0.25 -0.04 7.22 7.05 3dhoA1 TRP 98 HE1 0.08 -0.02 -0.04 -0.04 10.20 10.19 3dhoA1 TRP 98 HE3 0.47 0.21 0.04 -0.04 7.59 8.27 3dhoA1 TRP 98 HZ2 0.12 -0.02 -0.02 -0.04 7.44 7.48 3dhoA1 TRP 98 HZ3 0.16 -0.01 -0.03 -0.04 7.13 7.21 3dhoA1 TRP 98 HH2 0.10 -0.02 -0.02 -0.04 7.19 7.21 3dhoA1 GLU 99 H 0.18 -0.04 -0.37 -0.55 8.60 7.82 3dhoA1 GLU 99 HA 0.13 0.14 0.43 -0.75 4.29 4.22 3dhoA1 GLU 99 HB2 0.03 0.07 0.10 -0.04 2.09 2.26 3dhoA1 GLU 99 HB3 0.07 -0.01 0.11 -0.04 1.99 2.12 3dhoA1 GLU 99 HG2 0.02 0.08 -0.28 -0.04 2.34 2.12 3dhoA1 GLU 99 HG3 0.02 0.05 -0.06 -0.04 2.34 2.31 3dhoA1 LYS 100 H 0.00 0.30 -0.52 -0.55 8.42 7.65 3dhoA1 LYS 100 HA -0.07 0.06 0.45 -0.75 4.32 4.01 3dhoA1 LYS 100 HB2 -0.16 -0.02 0.09 -0.04 1.87 1.74 3dhoA1 LYS 100 HB3 -0.10 -0.01 0.08 -0.04 1.79 1.72 3dhoA1 LYS 100 HG2 -0.42 0.15 0.02 -0.04 1.46 1.18 3dhoA1 LYS 100 HG3 -1.16 0.02 -0.33 -0.04 1.46 -0.05 3dhoA1 LYS 100 HD2 -0.24 -0.03 -0.05 -0.04 1.69 1.33 3dhoA1 LYS 100 HD3 -0.16 -0.03 -0.02 -0.04 1.68 1.43 3dhoA1 LYS 100 HE2 -0.03 -0.05 0.03 -0.04 2.99 2.90 3dhoA1 LYS 100 HE3 0.03 0.12 0.01 -0.04 2.99 3.11 3dhoA1 HIS 101 H 0.01 0.55 -0.40 -0.55 8.41 8.03 3dhoA1 HIS 101 HA 0.01 0.17 0.62 -0.75 4.63 4.67 3dhoA1 HIS 101 HB2 0.05 0.00 0.07 -0.04 3.26 3.34 3dhoA1 HIS 101 HB3 -0.02 -0.03 0.13 -0.04 3.20 3.23 3dhoA1 HIS 101 HD2 -0.02 -0.02 0.02 -0.04 6.97 6.90 3dhoA1 HIS 101 HE1 -0.07 -0.01 -0.06 -0.04 7.75 7.57 3dhoA1 MET 102 H 0.04 0.31 -0.47 -0.55 8.47 7.80 3dhoA1 MET 102 HA 0.04 -0.04 0.40 -0.75 4.52 4.17 3dhoA1 MET 102 HB2 0.01 -0.04 -0.00 -0.04 2.15 2.07 3dhoA1 MET 102 HB3 0.00 0.05 -0.02 -0.04 2.03 2.03 3dhoA1 MET 102 HG2 0.03 0.48 0.22 -0.04 2.63 3.32 3dhoA1 MET 102 HG3 0.00 -0.08 0.06 -0.04 2.56 2.50 3dhoA1 MET 102 HE3 -0.03 -0.00 -0.01 -0.04 2.10 2.02 3dhoA1 PRO 103 HA 0.02 0.02 0.52 -0.51 4.44 4.49 3dhoA1 PRO 103 HB2 0.00 0.11 -0.11 -0.04 2.28 2.24 3dhoA1 PRO 103 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 3dhoA1 PRO 103 HG2 -0.02 0.03 0.02 -0.04 2.03 2.02 3dhoA1 PRO 103 HG3 -0.03 0.02 0.05 -0.04 2.03 2.04 3dhoA1 PRO 103 HD2 -0.01 0.03 0.20 -0.04 3.68 3.86 3dhoA1 PRO 103 HD3 0.02 0.12 0.20 -0.04 3.65 3.94 3dhoA1 LYS 104 H 0.01 0.08 0.14 -0.55 8.42 8.11 3dhoA1 LYS 104 HA 0.00 0.15 0.62 -0.75 4.32 4.34 3dhoA1 LYS 104 HB2 0.01 -0.06 0.03 -0.04 1.87 1.81 3dhoA1 LYS 104 HB3 0.00 -0.05 0.10 -0.04 1.79 1.80 3dhoA1 LYS 104 HG2 0.01 0.04 0.07 -0.04 1.46 1.54 3dhoA1 LYS 104 HG3 0.01 0.00 0.03 -0.04 1.46 1.45 3dhoA1 LYS 104 HD2 0.00 -0.04 0.02 -0.04 1.69 1.64 3dhoA1 LYS 104 HD3 0.00 0.08 -0.09 -0.04 1.68 1.64 3dhoA1 LYS 104 HE2 0.01 0.10 -0.02 -0.04 2.99 3.04 3dhoA1 LYS 104 HE3 0.00 -0.04 0.00 -0.04 2.99 2.91 3dhoA1 LEU 105 H 0.00 0.16 0.12 -0.55 8.37 8.10 3dhoA1 LEU 105 HA 0.01 0.14 0.32 -0.75 4.35 4.06 3dhoA1 LEU 105 HB2 0.00 -0.06 0.12 -0.04 1.64 1.66 3dhoA1 LEU 105 HB3 0.01 0.10 0.04 -0.04 1.64 1.75 3dhoA1 LEU 105 HG -0.00 -0.05 0.06 -0.04 1.64 1.61 3dhoA1 LEU 105 HD13 0.00 0.01 0.03 -0.04 0.93 0.94 3dhoA1 LEU 105 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 3dhoA1 ASP 106 H 0.01 0.01 -0.27 -0.55 8.40 7.59 3dhoA1 ASP 106 HA 0.01 0.25 0.56 -0.75 4.63 4.70 3dhoA1 ASP 106 HB2 0.01 0.04 0.12 -0.04 2.71 2.84 3dhoA1 ASP 106 HB3 0.01 -0.00 0.03 -0.04 2.70 2.70 3dhoA1 GLN 107 H 0.01 0.49 -0.53 -0.55 8.47 7.89 3dhoA1 GLN 107 HA 0.01 0.16 0.83 -0.75 4.36 4.61 3dhoA1 GLN 107 HB2 0.01 0.05 0.08 -0.04 2.15 2.26 3dhoA1 GLN 107 HB3 0.01 -0.06 0.13 -0.04 2.02 2.07 3dhoA1 GLN 107 HG2 0.01 0.05 -0.04 -0.04 2.40 2.38 3dhoA1 GLN 107 HG3 0.01 -0.11 -0.13 -0.04 2.39 2.12 3dhoA1 GLN 107 HE21 0.02 0.03 0.00 -0.04 6.97 6.98 3dhoA1 GLN 107 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 3dhoA1 LEU 108 H 0.01 0.34 -0.24 -0.55 8.37 7.94 3dhoA1 LEU 108 HA 0.01 0.11 0.65 -0.75 4.35 4.37 3dhoA1 LEU 108 HB2 0.01 0.06 0.08 -0.04 1.64 1.75 3dhoA1 LEU 108 HB3 0.01 0.11 -0.07 -0.04 1.64 1.66 3dhoA1 LEU 108 HG 0.00 -0.05 -0.20 -0.04 1.64 1.35 3dhoA1 LEU 108 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 3dhoA1 LEU 108 HD23 -0.01 0.03 -0.15 -0.04 0.89 0.72 3dhoA1 PRO 109 HA 0.01 0.03 0.44 -0.51 4.44 4.41 3dhoA1 PRO 109 HB2 0.01 -0.03 -0.00 -0.04 2.28 2.21 3dhoA1 PRO 109 HB3 0.01 0.01 0.03 -0.04 2.02 2.02 3dhoA1 PRO 109 HG2 0.02 0.15 0.11 -0.04 2.03 2.26 3dhoA1 PRO 109 HG3 0.01 -0.06 0.09 -0.04 2.03 2.03 3dhoA1 PRO 109 HD2 0.02 0.11 -0.01 -0.04 3.68 3.75 3dhoA1 PRO 109 HD3 0.02 0.11 0.26 -0.04 3.65 3.99 3dhoA1 ILE 110 H 0.01 0.21 0.15 -0.55 8.25 8.06 3dhoA1 ILE 110 HA 0.01 0.14 0.79 -0.75 4.18 4.37 3dhoA1 ILE 110 HB 0.01 -0.01 0.14 -0.04 1.89 1.98 3dhoA1 ILE 110 HG12 0.01 0.18 -0.36 -0.04 1.49 1.28 3dhoA1 ILE 110 HG13 0.02 0.01 -0.00 -0.04 1.21 1.19 3dhoA1 ILE 110 HG23 0.01 -0.03 -0.07 -0.04 0.93 0.80 3dhoA1 ILE 110 HD13 0.02 0.01 0.07 -0.04 0.88 0.95 3dhoA1 LYS 111 H -0.00 0.16 0.05 -0.55 8.42 8.07 3dhoA1 LYS 111 HA -0.01 0.11 0.40 -0.75 4.32 4.06 3dhoA1 LYS 111 HB2 -0.01 -0.07 -0.08 -0.04 1.87 1.66 3dhoA1 LYS 111 HB3 -0.01 0.16 -0.21 -0.04 1.79 1.68 3dhoA1 LYS 111 HG2 -0.01 0.00 -0.04 -0.04 1.46 1.37 3dhoA1 LYS 111 HG3 -0.01 -0.05 -0.09 -0.04 1.46 1.27 3dhoA1 LYS 111 HD2 -0.02 0.04 -0.05 -0.04 1.69 1.62 3dhoA1 LYS 111 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.65 3dhoA1 LYS 111 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 3dhoA1 LYS 111 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 3dhoA1 GLY 112 H -0.01 0.00 -0.11 -0.55 8.43 7.77 3dhoA1 GLY 112 HA2 -0.00 0.01 0.22 -0.51 4.01 3.73 3dhoA1 GLY 112 HA3 -0.01 0.29 0.88 -0.51 4.01 4.65 3dhoA1 ASP 113 H -0.01 0.11 0.14 -0.55 8.40 8.09 3dhoA1 ASP 113 HA -0.02 0.07 0.80 -0.75 4.63 4.72 3dhoA1 ASP 113 HB2 -0.01 -0.03 -0.00 -0.04 2.71 2.63 3dhoA1 ASP 113 HB3 -0.02 0.18 0.04 -0.04 2.70 2.86 3dhoA1 THR 114 H -0.06 0.63 0.35 -0.55 8.28 8.65 3dhoA1 THR 114 HA -0.05 0.32 0.84 -0.75 4.39 4.75 3dhoA1 THR 114 HB -0.10 -0.05 0.18 -0.04 4.32 4.31 3dhoA1 THR 114 HG23 -0.06 0.01 -0.19 -0.04 1.22 0.94 3dhoA1 ILE 115 H -0.04 0.70 0.24 -0.55 8.25 8.60 3dhoA1 ILE 115 HA -0.05 0.25 1.09 -0.75 4.18 4.73 3dhoA1 ILE 115 HB -0.04 -0.05 0.07 -0.04 1.89 1.83 3dhoA1 ILE 115 HG12 -0.03 0.04 -0.22 -0.04 1.49 1.24 3dhoA1 ILE 115 HG13 -0.03 -0.04 -0.65 -0.04 1.21 0.45 3dhoA1 ILE 115 HG23 -0.05 -0.02 -0.25 -0.04 0.93 0.57 3dhoA1 ILE 115 HD13 -0.02 -0.01 -0.14 -0.04 0.88 0.67 3dhoA1 ILE 116 H -0.06 0.84 0.36 -0.55 8.25 8.84 3dhoA1 ILE 116 HA -0.08 0.08 0.96 -0.75 4.18 4.39 3dhoA1 ILE 116 HB -0.06 -0.02 0.22 -0.04 1.89 1.99 3dhoA1 ILE 116 HG12 -0.05 -0.01 -0.11 -0.04 1.49 1.28 3dhoA1 ILE 116 HG13 -0.05 -0.03 -0.29 -0.04 1.21 0.80 3dhoA1 ILE 116 HG23 -0.08 0.02 -0.13 -0.04 0.93 0.70 3dhoA1 ILE 116 HD13 -0.02 0.00 -0.12 -0.04 0.88 0.70 3dhoA1 GLY 117 H -0.14 0.50 0.08 -0.55 8.43 8.33 3dhoA1 GLY 117 HA2 -0.19 0.08 0.30 -0.51 4.01 3.69 3dhoA1 GLY 117 HA3 -0.23 -0.04 0.28 -0.51 4.01 3.51 3dhoA1 ASN 118 H -0.64 0.08 0.17 -0.55 8.53 7.61 3dhoA1 ASN 118 HA -0.44 0.20 0.70 -0.75 4.76 4.46 3dhoA1 ASN 118 HB2 -2.57 -0.03 0.10 -0.04 2.88 0.34 3dhoA1 ASN 118 HB3 -1.32 0.11 0.09 -0.04 2.79 1.63 3dhoA1 ASN 118 HD21 -0.23 0.09 0.00 -0.04 7.03 6.85 3dhoA1 ASN 118 HD22 -0.69 -0.02 0.08 -0.04 7.74 7.07 3dhoA1 ASP 119 H -0.19 0.66 0.08 -0.55 8.40 8.40 3dhoA1 ASP 119 HA 0.11 0.44 0.30 -0.75 4.63 4.73 3dhoA1 ASP 119 HB2 -0.11 -0.09 -0.13 -0.04 2.71 2.34 3dhoA1 ASP 119 HB3 -0.16 -0.01 0.11 -0.04 2.70 2.59 3dhoA1 VAL 120 H -0.08 0.08 -0.32 -0.55 8.24 7.37 3dhoA1 VAL 120 HA -0.03 0.32 0.74 -0.75 4.13 4.40 3dhoA1 VAL 120 HB -0.07 -0.04 -0.14 -0.04 2.12 1.83 3dhoA1 VAL 120 HG13 -0.05 -0.00 -0.36 -0.04 0.97 0.52 3dhoA1 VAL 120 HG23 -0.18 -0.03 -0.39 -0.04 0.95 0.30 3dhoA1 TRP 121 H 0.19 0.61 0.25 -0.55 7.97 8.47 3dhoA1 TRP 121 HA -0.02 0.23 1.01 -0.75 4.62 5.08 3dhoA1 TRP 121 HB2 0.04 0.01 0.01 -0.04 3.23 3.26 3dhoA1 TRP 121 HB3 0.01 0.00 0.20 -0.04 3.23 3.41 3dhoA1 TRP 121 HD1 -0.03 0.30 -0.04 -0.04 7.22 7.41 3dhoA1 TRP 121 HE1 0.00 -0.05 -0.15 -0.04 10.20 9.96 3dhoA1 TRP 121 HE3 0.03 0.04 -0.00 -0.04 7.59 7.62 3dhoA1 TRP 121 HZ2 0.02 -0.04 -0.02 -0.04 7.44 7.36 3dhoA1 TRP 121 HZ3 0.02 0.01 -0.02 -0.04 7.13 7.10 3dhoA1 TRP 121 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.15 3dhoA1 ILE 122 H 0.20 0.69 0.30 -0.55 8.25 8.90 3dhoA1 ILE 122 HA -0.20 0.08 0.90 -0.75 4.18 4.21 3dhoA1 ILE 122 HB 0.01 -0.07 0.19 -0.04 1.89 1.98 3dhoA1 ILE 122 HG12 -0.01 0.00 -0.24 -0.04 1.49 1.20 3dhoA1 ILE 122 HG13 -0.02 0.02 -0.13 -0.04 1.21 1.04 3dhoA1 ILE 122 HG23 -0.04 0.04 -0.13 -0.04 0.93 0.76 3dhoA1 ILE 122 HD13 -0.07 0.02 -0.23 -0.04 0.88 0.56 3dhoA1 GLY 123 H -0.38 0.59 0.14 -0.55 8.43 8.23 3dhoA1 GLY 123 HA2 -0.17 0.00 0.36 -0.51 4.01 3.70 3dhoA1 GLY 123 HA3 -0.32 0.00 0.27 -0.51 4.01 3.45 3dhoA1 LYS 124 H 0.04 0.07 0.19 -0.55 8.42 8.18 3dhoA1 LYS 124 HA 0.06 0.16 0.36 -0.75 4.32 4.14 3dhoA1 LYS 124 HB2 0.06 -0.01 0.20 -0.04 1.87 2.09 3dhoA1 LYS 124 HB3 0.02 -0.09 0.16 -0.04 1.79 1.84 3dhoA1 LYS 124 HG2 0.03 0.02 -0.22 -0.04 1.46 1.25 3dhoA1 LYS 124 HG3 0.04 0.15 0.09 -0.04 1.46 1.70 3dhoA1 LYS 124 HD2 0.04 -0.01 0.05 -0.04 1.69 1.72 3dhoA1 LYS 124 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.62 3dhoA1 LYS 124 HE2 0.03 0.02 -0.01 -0.04 2.99 2.98 3dhoA1 LYS 124 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 3dhoA1 ASP 125 H 0.06 0.47 0.09 -0.55 8.40 8.48 3dhoA1 ASP 125 HA 0.04 0.14 0.01 -0.75 4.63 4.07 3dhoA1 ASP 125 HB2 0.01 0.02 -0.26 -0.04 2.71 2.43 3dhoA1 ASP 125 HB3 0.01 0.02 0.13 -0.04 2.70 2.82 3dhoA1 VAL 126 H 0.00 0.26 -0.45 -0.55 8.24 7.50 3dhoA1 VAL 126 HA -0.03 0.19 0.42 -0.75 4.13 3.96 3dhoA1 VAL 126 HB -0.02 -0.03 -0.04 -0.04 2.12 1.98 3dhoA1 VAL 126 HG13 -0.04 -0.02 -0.36 -0.04 0.97 0.51 3dhoA1 VAL 126 HG23 -0.09 -0.06 -0.14 -0.04 0.95 0.62 3dhoA1 VAL 127 H -0.02 0.62 0.34 -0.55 8.24 8.63 3dhoA1 VAL 127 HA -0.01 0.21 1.01 -0.75 4.13 4.58 3dhoA1 VAL 127 HB -0.01 -0.09 0.19 -0.04 2.12 2.17 3dhoA1 VAL 127 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 3dhoA1 VAL 127 HG23 -0.00 0.03 -0.04 -0.04 0.95 0.90 3dhoA1 ILE 128 H -0.02 0.76 0.28 -0.55 8.25 8.71 3dhoA1 ILE 128 HA -0.03 0.06 0.95 -0.75 4.18 4.40 3dhoA1 ILE 128 HB -0.03 -0.06 0.20 -0.04 1.89 1.96 3dhoA1 ILE 128 HG12 -0.01 0.08 -0.17 -0.04 1.49 1.35 3dhoA1 ILE 128 HG13 -0.02 -0.04 -0.12 -0.04 1.21 0.99 3dhoA1 ILE 128 HG23 -0.04 0.03 -0.14 -0.04 0.93 0.74 3dhoA1 ILE 128 HD13 -0.04 -0.00 -0.22 -0.04 0.88 0.58 3dhoA1 MET 129 H -0.03 0.56 0.21 -0.55 8.47 8.67 3dhoA1 MET 129 HA -0.02 0.06 0.52 -0.75 4.52 4.33 3dhoA1 MET 129 HB2 -0.02 0.12 0.18 -0.04 2.15 2.38 3dhoA1 MET 129 HB3 -0.02 0.03 0.13 -0.04 2.03 2.12 3dhoA1 MET 129 HG2 -0.02 -0.06 -0.18 -0.04 2.63 2.34 3dhoA1 MET 129 HG3 -0.02 -0.05 -0.11 -0.04 2.56 2.34 3dhoA1 MET 129 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.03 3dhoA1 PRO 130 HA -0.04 0.05 0.42 -0.51 4.44 4.35 3dhoA1 PRO 130 HB2 -0.02 -0.05 -0.03 -0.04 2.28 2.15 3dhoA1 PRO 130 HB3 -0.03 -0.09 -0.03 -0.04 2.02 1.83 3dhoA1 PRO 130 HG2 -0.02 -0.04 -0.04 -0.04 2.03 1.89 3dhoA1 PRO 130 HG3 -0.02 0.27 -0.20 -0.04 2.03 2.04 3dhoA1 PRO 130 HD2 -0.02 0.05 0.15 -0.04 3.68 3.81 3dhoA1 PRO 130 HD3 -0.01 0.05 0.19 -0.04 3.65 3.84 3dhoA1 GLY 131 H -0.04 0.10 -0.12 -0.55 8.43 7.83 3dhoA1 GLY 131 HA2 -0.03 0.09 -0.32 -0.51 4.01 3.25 3dhoA1 GLY 131 HA3 -0.02 0.09 -0.18 -0.51 4.01 3.39 3dhoA1 VAL 132 H -0.04 0.10 -0.26 -0.55 8.24 7.50 3dhoA1 VAL 132 HA -0.03 0.04 0.33 -0.75 4.13 3.72 3dhoA1 VAL 132 HB -0.04 0.09 -0.11 -0.04 2.12 2.02 3dhoA1 VAL 132 HG13 -0.04 -0.04 -0.41 -0.04 0.97 0.44 3dhoA1 VAL 132 HG23 -0.03 0.06 -0.53 -0.04 0.95 0.41 3dhoA1 LYS 133 H -0.03 0.13 0.11 -0.55 8.42 8.08 3dhoA1 LYS 133 HA -0.04 0.29 1.00 -0.75 4.32 4.81 3dhoA1 LYS 133 HB2 -0.03 -0.09 0.06 -0.04 1.87 1.77 3dhoA1 LYS 133 HB3 -0.03 0.01 -0.01 -0.04 1.79 1.72 3dhoA1 LYS 133 HG2 -0.02 0.04 -0.04 -0.04 1.46 1.40 3dhoA1 LYS 133 HG3 -0.02 -0.04 -0.05 -0.04 1.46 1.31 3dhoA1 LYS 133 HD2 -0.03 -0.07 -0.11 -0.04 1.69 1.44 3dhoA1 LYS 133 HD3 -0.03 0.09 -0.91 -0.04 1.68 0.79 3dhoA1 LYS 133 HE2 -0.02 -0.08 -0.10 -0.04 2.99 2.75 3dhoA1 LYS 133 HE3 -0.02 -0.09 -0.25 -0.04 2.99 2.60 3dhoA1 ILE 134 H -0.06 0.80 0.34 -0.55 8.25 8.78 3dhoA1 ILE 134 HA -0.05 0.15 1.02 -0.75 4.18 4.54 3dhoA1 ILE 134 HB -0.07 -0.07 0.12 -0.04 1.89 1.84 3dhoA1 ILE 134 HG12 -0.05 0.02 -0.13 -0.04 1.49 1.29 3dhoA1 ILE 134 HG13 -0.05 -0.05 -0.53 -0.04 1.21 0.54 3dhoA1 ILE 134 HG23 -0.08 0.02 -0.16 -0.04 0.93 0.67 3dhoA1 ILE 134 HD13 -0.05 0.00 -0.16 -0.04 0.88 0.63 3dhoA1 GLY 135 H -0.06 0.67 0.10 -0.55 8.43 8.59 3dhoA1 GLY 135 HA2 -0.08 0.01 0.33 -0.51 4.01 3.77 3dhoA1 GLY 135 HA3 -0.05 0.03 0.18 -0.51 4.01 3.66 3dhoA1 ASP 136 H -0.13 0.11 0.19 -0.55 8.40 8.02 3dhoA1 ASP 136 HA -0.45 0.08 0.45 -0.75 4.63 3.96 3dhoA1 ASP 136 HB2 -0.05 -0.01 0.11 -0.04 2.71 2.71 3dhoA1 ASP 136 HB3 -0.70 0.10 0.05 -0.04 2.70 2.11 3dhoA1 GLY 137 H -0.43 0.54 0.07 -0.55 8.43 8.06 3dhoA1 GLY 137 HA2 -0.26 0.34 0.44 -0.51 4.01 4.02 3dhoA1 GLY 137 HA3 -1.40 -0.06 0.31 -0.51 4.01 2.35 3dhoA1 ALA 138 H -0.22 0.29 -0.38 -0.55 8.40 7.55 3dhoA1 ALA 138 HA -0.07 0.06 0.56 -0.75 4.34 4.13 3dhoA1 ALA 138 HB3 -0.08 0.00 -0.03 -0.04 1.41 1.26 3dhoA1 ILE 139 H -0.05 0.72 0.39 -0.55 8.25 8.77 3dhoA1 ILE 139 HA -0.04 0.24 0.93 -0.75 4.18 4.55 3dhoA1 ILE 139 HB -0.02 -0.06 0.20 -0.04 1.89 1.96 3dhoA1 ILE 139 HG12 0.40 -0.00 0.06 -0.04 1.49 1.90 3dhoA1 ILE 139 HG13 0.13 0.11 -0.29 -0.04 1.21 1.12 3dhoA1 ILE 139 HG23 -0.32 -0.02 -0.14 -0.04 0.93 0.41 3dhoA1 ILE 139 HD13 0.25 -0.02 -0.01 -0.04 0.88 1.06 3dhoA1 VAL 140 H -0.29 0.73 0.31 -0.55 8.24 8.45 3dhoA1 VAL 140 HA -0.16 0.20 0.99 -0.75 4.13 4.41 3dhoA1 VAL 140 HB -0.17 -0.09 0.19 -0.04 2.12 2.01 3dhoA1 VAL 140 HG13 -0.11 0.03 -0.15 -0.04 0.97 0.70 3dhoA1 VAL 140 HG23 -0.09 0.01 -0.19 -0.04 0.95 0.63 3dhoA1 ALA 141 H -0.18 0.65 0.38 -0.55 8.40 8.70 3dhoA1 ALA 141 HA -0.33 -0.03 0.43 -0.75 4.34 3.66 3dhoA1 ALA 141 HB3 -0.12 -0.02 0.17 -0.04 1.41 1.40 3dhoA1 ALA 142 H -0.20 0.05 0.20 -0.55 8.40 7.90 3dhoA1 ALA 142 HA -0.10 0.09 0.31 -0.75 4.34 3.89 3dhoA1 ALA 142 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.44 3dhoA1 ASN 143 H -0.04 0.60 0.09 -0.55 8.53 8.64 3dhoA1 ASN 143 HA -0.02 0.15 0.14 -0.75 4.76 4.27 3dhoA1 ASN 143 HB2 -0.03 0.11 -0.14 -0.04 2.88 2.77 3dhoA1 ASN 143 HB3 -0.02 -0.02 0.09 -0.04 2.79 2.80 3dhoA1 ASN 143 HD21 -0.01 -0.03 -0.14 -0.04 7.03 6.81 3dhoA1 ASN 143 HD22 -0.02 0.04 -0.44 -0.04 7.74 7.28 3dhoA1 SER 144 H -0.07 0.31 -0.37 -0.55 8.46 7.79 3dhoA1 SER 144 HA -0.04 0.05 0.47 -0.75 4.49 4.21 3dhoA1 SER 144 HB2 -0.07 -0.04 -0.07 -0.04 3.95 3.72 3dhoA1 SER 144 HB3 -0.06 0.02 -0.04 -0.04 3.93 3.82 3dhoA1 VAL 145 H -0.03 0.59 0.30 -0.55 8.24 8.55 3dhoA1 VAL 145 HA -0.03 0.24 0.89 -0.75 4.13 4.47 3dhoA1 VAL 145 HB -0.02 -0.12 0.25 -0.04 2.12 2.19 3dhoA1 VAL 145 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.82 3dhoA1 VAL 145 HG23 -0.02 0.03 -0.11 -0.04 0.95 0.82 3dhoA1 VAL 146 H -0.03 0.77 0.25 -0.55 8.24 8.67 3dhoA1 VAL 146 HA -0.03 -0.01 0.65 -0.75 4.13 3.99 3dhoA1 VAL 146 HB -0.04 -0.02 0.21 -0.04 2.12 2.23 3dhoA1 VAL 146 HG13 -0.04 0.00 -0.15 -0.04 0.97 0.74 3dhoA1 VAL 146 HG23 -0.05 0.00 -0.14 -0.04 0.95 0.72 3dhoA1 VAL 147 H -0.03 0.10 0.26 -0.55 8.24 8.03 3dhoA1 VAL 147 HA -0.02 0.23 0.93 -0.75 4.13 4.51 3dhoA1 VAL 147 HB -0.02 0.03 0.08 -0.04 2.12 2.18 3dhoA1 VAL 147 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.76 3dhoA1 VAL 147 HG23 -0.02 -0.00 -0.08 -0.04 0.95 0.81 3dhoA1 LYS 148 H -0.02 0.08 0.14 -0.55 8.42 8.06 3dhoA1 LYS 148 HA -0.02 0.23 0.67 -0.75 4.32 4.45 3dhoA1 LYS 148 HB2 -0.01 -0.07 0.16 -0.04 1.87 1.91 3dhoA1 LYS 148 HB3 -0.02 0.05 -0.06 -0.04 1.79 1.72 3dhoA1 LYS 148 HG2 -0.02 -0.08 0.01 -0.04 1.46 1.33 3dhoA1 LYS 148 HG3 -0.02 0.16 -0.21 -0.04 1.46 1.35 3dhoA1 LYS 148 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 3dhoA1 LYS 148 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 3dhoA1 LYS 148 HE2 -0.02 0.20 0.06 -0.04 2.99 3.19 3dhoA1 LYS 148 HE3 -0.02 -0.05 0.04 -0.04 2.99 2.92 3dhoA1 ASP 149 H -0.02 0.11 0.15 -0.55 8.40 8.10 3dhoA1 ASP 149 HA -0.03 0.11 0.34 -0.75 4.63 4.30 3dhoA1 ASP 149 HB2 -0.01 -0.05 0.09 -0.04 2.71 2.69 3dhoA1 ASP 149 HB3 -0.02 0.05 0.02 -0.04 2.70 2.71 3dhoA1 ILE 150 H -0.03 0.59 0.40 -0.55 8.25 8.65 3dhoA1 ILE 150 HA -0.02 0.11 0.86 -0.75 4.18 4.37 3dhoA1 ILE 150 HB -0.05 -0.08 0.14 -0.04 1.89 1.86 3dhoA1 ILE 150 HG12 -0.04 -0.00 -0.16 -0.04 1.49 1.25 3dhoA1 ILE 150 HG13 -0.04 0.12 -0.32 -0.04 1.21 0.93 3dhoA1 ILE 150 HG23 -0.04 0.04 -0.13 -0.04 0.93 0.76 3dhoA1 ILE 150 HD13 -0.06 -0.02 -0.14 -0.04 0.88 0.63 3dhoA1 ALA 151 H -0.01 0.11 0.08 -0.55 8.40 8.04 3dhoA1 ALA 151 HA 0.00 0.10 0.46 -0.75 4.34 4.15 3dhoA1 ALA 151 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 3dhoA1 PRO 152 HA -0.06 0.11 0.25 -0.51 4.44 4.23 3dhoA1 PRO 152 HB2 0.23 -0.01 -0.02 -0.04 2.28 2.44 3dhoA1 PRO 152 HB3 0.13 0.10 0.08 -0.04 2.02 2.29 3dhoA1 PRO 152 HG2 0.09 0.06 0.08 -0.04 2.03 2.23 3dhoA1 PRO 152 HG3 0.03 -0.09 0.14 -0.04 2.03 2.07 3dhoA1 PRO 152 HD2 0.06 0.10 0.18 -0.04 3.68 3.98 3dhoA1 PRO 152 HD3 0.02 0.12 0.22 -0.04 3.65 3.97 3dhoA1 TYR 153 H -0.26 0.44 -0.04 -0.55 8.29 7.89 3dhoA1 TYR 153 HA 0.06 0.31 0.08 -0.75 4.56 4.26 3dhoA1 TYR 153 HB2 0.12 0.06 -0.32 -0.04 3.06 2.89 3dhoA1 TYR 153 HB3 0.13 -0.15 0.19 -0.04 2.98 3.11 3dhoA1 TYR 153 HD2 0.27 -0.01 -0.06 -0.04 7.15 7.30 3dhoA1 TYR 153 HE2 0.40 0.00 -0.07 -0.04 6.85 7.14 3dhoA1 MET 154 H 0.01 0.24 -0.44 -0.55 8.47 7.74 3dhoA1 MET 154 HA 0.01 0.10 0.93 -0.75 4.52 4.81 3dhoA1 MET 154 HB2 -0.01 0.04 -0.02 -0.04 2.15 2.12 3dhoA1 MET 154 HB3 -0.01 0.04 -0.08 -0.04 2.03 1.93 3dhoA1 MET 154 HG2 0.03 0.16 -0.32 -0.04 2.63 2.46 3dhoA1 MET 154 HG3 0.01 -0.16 -0.04 -0.04 2.56 2.33 3dhoA1 MET 154 HE3 -0.00 -0.00 -0.17 -0.04 2.10 1.89 3dhoA1 LEU 155 H -0.03 0.56 0.33 -0.55 8.37 8.68 3dhoA1 LEU 155 HA -0.06 0.20 0.95 -0.75 4.35 4.69 3dhoA1 LEU 155 HB2 -0.04 -0.09 0.23 -0.04 1.64 1.70 3dhoA1 LEU 155 HB3 -0.05 0.01 0.08 -0.04 1.64 1.63 3dhoA1 LEU 155 HG -0.06 -0.01 -0.00 -0.04 1.64 1.53 3dhoA1 LEU 155 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.83 3dhoA1 LEU 155 HD23 -0.02 0.00 0.05 -0.04 0.89 0.88 3dhoA1 ALA 156 H -0.09 0.70 0.45 -0.55 8.40 8.91 3dhoA1 ALA 156 HA -0.05 0.19 1.07 -0.75 4.34 4.80 3dhoA1 ALA 156 HB3 -0.06 -0.02 -0.15 -0.04 1.41 1.15 3dhoA1 GLY 157 H -0.05 0.67 0.38 -0.55 8.43 8.88 3dhoA1 GLY 157 HA2 -0.08 0.04 0.63 -0.51 4.01 4.09 3dhoA1 GLY 157 HA3 -0.07 0.04 0.35 -0.51 4.01 3.83 3dhoA1 GLY 158 H -0.05 0.17 0.12 -0.55 8.43 8.11 3dhoA1 GLY 158 HA2 -0.03 0.06 0.23 -0.51 4.01 3.76 3dhoA1 GLY 158 HA3 -0.03 0.24 0.58 -0.51 4.01 4.29 3dhoA1 ASN 159 H -0.02 0.23 -0.02 -0.55 8.53 8.17 3dhoA1 ASN 159 HA -0.02 0.08 0.74 -0.75 4.76 4.81 3dhoA1 ASN 159 HB2 -0.02 0.07 -0.03 -0.04 2.88 2.85 3dhoA1 ASN 159 HB3 -0.02 -0.01 0.15 -0.04 2.79 2.87 3dhoA1 ASN 159 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.94 3dhoA1 ASN 159 HD22 -0.01 0.00 0.00 -0.04 7.74 7.69 3dhoA1 PRO 160 HA -0.02 0.17 0.41 -0.51 4.44 4.49 3dhoA1 PRO 160 HB2 -0.02 0.11 -0.05 -0.04 2.28 2.29 3dhoA1 PRO 160 HB3 -0.02 0.00 0.10 -0.04 2.02 2.06 3dhoA1 PRO 160 HG2 -0.02 0.02 0.03 -0.04 2.03 2.03 3dhoA1 PRO 160 HG3 -0.01 0.02 0.08 -0.04 2.03 2.07 3dhoA1 PRO 160 HD2 -0.02 0.08 0.21 -0.04 3.68 3.92 3dhoA1 PRO 160 HD3 -0.01 0.09 0.33 -0.04 3.65 4.01 3dhoA1 ALA 161 H -0.03 0.41 0.22 -0.55 8.40 8.46 3dhoA1 ALA 161 HA -0.04 0.09 -0.11 -0.75 4.34 3.53 3dhoA1 ALA 161 HB3 -0.04 -0.05 -0.11 -0.04 1.41 1.17 3dhoA1 ASN 162 H -0.03 0.65 0.36 -0.55 8.53 8.95 3dhoA1 ASN 162 HA -0.02 0.12 0.61 -0.75 4.76 4.72 3dhoA1 ASN 162 HB2 -0.02 0.01 0.09 -0.04 2.88 2.92 3dhoA1 ASN 162 HB3 -0.02 0.09 0.07 -0.04 2.79 2.89 3dhoA1 ASN 162 HD21 -0.01 -0.04 -0.07 -0.04 7.03 6.86 3dhoA1 ASN 162 HD22 -0.02 -0.01 -0.05 -0.04 7.74 7.62 3dhoA1 GLU 163 H -0.02 0.13 0.12 -0.55 8.60 8.29 3dhoA1 GLU 163 HA -0.03 0.09 0.74 -0.75 4.29 4.34 3dhoA1 GLU 163 HB2 -0.01 0.00 0.14 -0.04 2.09 2.19 3dhoA1 GLU 163 HB3 -0.01 0.01 -0.00 -0.04 1.99 1.94 3dhoA1 GLU 163 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 3dhoA1 GLU 163 HG3 -0.02 0.03 0.09 -0.04 2.34 2.41 3dhoA1 ILE 164 H -0.03 0.79 0.48 -0.55 8.25 8.94 3dhoA1 ILE 164 HA -0.02 0.12 0.70 -0.75 4.18 4.23 3dhoA1 ILE 164 HB -0.03 -0.00 0.06 -0.04 1.89 1.88 3dhoA1 ILE 164 HG12 -0.03 -0.00 -0.06 -0.04 1.49 1.36 3dhoA1 ILE 164 HG13 -0.03 0.09 -0.06 -0.04 1.21 1.17 3dhoA1 ILE 164 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.72 3dhoA1 ILE 164 HD13 -0.05 -0.03 -0.28 -0.04 0.88 0.48 3dhoA1 LYS 165 H -0.02 0.33 0.32 -0.55 8.42 8.50 3dhoA1 LYS 165 HA -0.01 0.06 0.38 -0.75 4.32 4.00 3dhoA1 LYS 165 HB2 -0.01 -0.00 0.14 -0.04 1.87 1.96 3dhoA1 LYS 165 HB3 -0.01 0.16 0.05 -0.04 1.79 1.95 3dhoA1 LYS 165 HG2 -0.02 -0.11 -0.17 -0.04 1.46 1.12 3dhoA1 LYS 165 HG3 -0.03 0.05 -0.24 -0.04 1.46 1.20 3dhoA1 LYS 165 HD2 -0.01 0.08 -0.04 -0.04 1.69 1.68 3dhoA1 LYS 165 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 3dhoA1 LYS 165 HE2 -0.01 -0.04 -0.06 -0.04 2.99 2.84 3dhoA1 LYS 165 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 3dhoA1 GLN 166 H 0.00 0.10 0.14 -0.55 8.47 8.17 3dhoA1 GLN 166 HA 0.01 0.15 0.83 -0.75 4.36 4.59 3dhoA1 GLN 166 HB2 0.02 -0.05 0.14 -0.04 2.15 2.22 3dhoA1 GLN 166 HB3 0.04 0.09 0.13 -0.04 2.02 2.25 3dhoA1 GLN 166 HG2 0.05 0.11 0.00 -0.04 2.40 2.52 3dhoA1 GLN 166 HG3 0.03 -0.07 0.03 -0.04 2.39 2.33 3dhoA1 GLN 166 HE21 0.05 -0.07 0.00 -0.04 6.97 6.92 3dhoA1 GLN 166 HE22 0.07 0.09 -0.03 -0.04 7.69 7.78 3dhoA1 ARG 167 H -0.06 0.80 0.41 -0.55 8.46 9.06 3dhoA1 ARG 167 HA -0.23 0.05 0.55 -0.75 4.34 3.95 3dhoA1 ARG 167 HB2 -0.49 0.01 0.16 -0.04 1.90 1.53 3dhoA1 ARG 167 HB3 -1.11 -0.04 0.02 -0.04 1.80 0.64 3dhoA1 ARG 167 HG2 -0.14 -0.06 -0.04 -0.04 1.67 1.39 3dhoA1 ARG 167 HG3 -0.07 0.01 -0.25 -0.04 1.67 1.32 3dhoA1 ARG 167 HD2 0.03 -0.00 -0.12 -0.04 3.22 3.09 3dhoA1 ARG 167 HD3 0.12 0.04 0.00 -0.04 3.22 3.35 3dhoA1 PHE 168 H -0.04 0.16 -0.01 -0.55 8.34 7.90 3dhoA1 PHE 168 HA 0.02 0.19 0.79 -0.75 4.62 4.86 3dhoA1 PHE 168 HB2 -0.06 -0.01 -0.04 -0.04 3.15 3.00 3dhoA1 PHE 168 HB3 -0.03 -0.09 0.10 -0.04 3.06 3.00 3dhoA1 PHE 168 HD2 -0.08 -0.00 -0.04 -0.04 7.28 7.11 3dhoA1 PHE 168 HE2 0.18 0.03 -0.03 -0.04 7.38 7.51 3dhoA1 PHE 168 HZ 0.14 0.05 -0.04 -0.04 7.32 7.42 3dhoA1 ASP 169 H 0.16 0.13 0.13 -0.55 8.40 8.27 3dhoA1 ASP 169 HA 0.06 0.18 0.56 -0.75 4.63 4.68 3dhoA1 ASP 169 HB2 0.04 -0.06 0.18 -0.04 2.71 2.82 3dhoA1 ASP 169 HB3 0.05 0.13 0.15 -0.04 2.70 2.99 3dhoA1 GLN 170 H 0.04 0.19 0.19 -0.55 8.47 8.34 3dhoA1 GLN 170 HA 0.05 0.15 0.39 -0.75 4.36 4.19 3dhoA1 GLN 170 HB2 0.04 0.06 0.16 -0.04 2.15 2.36 3dhoA1 GLN 170 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 3dhoA1 GLN 170 HG2 0.03 0.05 0.01 -0.04 2.40 2.44 3dhoA1 GLN 170 HG3 0.03 -0.03 -0.08 -0.04 2.39 2.28 3dhoA1 GLN 170 HE21 0.07 0.07 -0.01 -0.04 6.97 7.05 3dhoA1 GLN 170 HE22 0.05 -0.08 0.03 -0.04 7.69 7.65 3dhoA1 ASP 171 H 0.02 0.08 -0.15 -0.55 8.40 7.80 3dhoA1 ASP 171 HA 0.01 0.11 0.37 -0.75 4.63 4.36 3dhoA1 ASP 171 HB2 0.01 0.02 0.08 -0.04 2.71 2.78 3dhoA1 ASP 171 HB3 0.00 -0.04 0.04 -0.04 2.70 2.66 3dhoA1 THR 172 H 0.00 0.04 -0.32 -0.55 8.28 7.45 3dhoA1 THR 172 HA -0.07 0.08 0.40 -0.75 4.39 4.05 3dhoA1 THR 172 HB 0.01 0.07 0.08 -0.04 4.32 4.44 3dhoA1 THR 172 HG23 -0.34 0.03 -0.06 -0.04 1.22 0.80 3dhoA1 ILE 173 H 0.01 0.48 -0.18 -0.55 8.25 8.01 3dhoA1 ILE 173 HA -0.25 0.02 0.33 -0.75 4.18 3.53 3dhoA1 ILE 173 HB 0.05 0.04 0.12 -0.04 1.89 2.06 3dhoA1 ILE 173 HG12 0.08 -0.01 -0.02 -0.04 1.49 1.50 3dhoA1 ILE 173 HG13 0.12 0.01 -0.08 -0.04 1.21 1.22 3dhoA1 ILE 173 HG23 0.17 0.00 -0.19 -0.04 0.93 0.87 3dhoA1 ILE 173 HD13 0.13 -0.02 -0.04 -0.04 0.88 0.91 3dhoA1 ASN 174 H 0.02 0.69 -0.10 -0.55 8.53 8.59 3dhoA1 ASN 174 HA 0.05 -0.00 0.39 -0.75 4.76 4.43 3dhoA1 ASN 174 HB2 0.01 0.10 0.17 -0.04 2.88 3.12 3dhoA1 ASN 174 HB3 0.02 -0.03 0.01 -0.04 2.79 2.75 3dhoA1 ASN 174 HD21 0.03 -0.05 -0.06 -0.04 7.03 6.90 3dhoA1 ASN 174 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.64 3dhoA1 GLN 175 H -0.02 0.52 -0.17 -0.55 8.47 8.25 3dhoA1 GLN 175 HA -0.00 0.03 0.46 -0.75 4.36 4.09 3dhoA1 GLN 175 HB2 -0.04 0.05 0.18 -0.04 2.15 2.29 3dhoA1 GLN 175 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.02 3dhoA1 GLN 175 HG2 -0.00 -0.05 0.03 -0.04 2.40 2.34 3dhoA1 GLN 175 HG3 -0.01 0.20 0.08 -0.04 2.39 2.61 3dhoA1 GLN 175 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.87 3dhoA1 GLN 175 HE22 -0.01 -0.07 -0.09 -0.04 7.69 7.47 3dhoA1 LEU 176 H -0.08 0.67 -0.02 -0.55 8.37 8.39 3dhoA1 LEU 176 HA -0.04 -0.04 0.46 -0.75 4.35 3.98 3dhoA1 LEU 176 HB2 -0.24 0.12 0.17 -0.04 1.64 1.64 3dhoA1 LEU 176 HB3 0.14 -0.07 0.01 -0.04 1.64 1.68 3dhoA1 LEU 176 HG -0.17 0.06 0.07 -0.04 1.64 1.56 3dhoA1 LEU 176 HD13 -0.46 -0.01 -0.06 -0.04 0.93 0.35 3dhoA1 LEU 176 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 3dhoA1 LEU 177 H 0.08 0.66 -0.12 -0.55 8.37 8.44 3dhoA1 LEU 177 HA 0.26 -0.05 0.40 -0.75 4.35 4.21 3dhoA1 LEU 177 HB2 0.11 0.12 0.12 -0.04 1.64 1.96 3dhoA1 LEU 177 HB3 0.15 -0.05 0.03 -0.04 1.64 1.73 3dhoA1 LEU 177 HG 0.32 0.12 0.02 -0.04 1.64 2.06 3dhoA1 LEU 177 HD13 0.17 -0.02 -0.06 -0.04 0.93 0.98 3dhoA1 LEU 177 HD23 0.40 -0.02 -0.00 -0.04 0.89 1.22 3dhoA1 ASP 178 H 0.02 0.39 -0.28 -0.55 8.40 7.99 3dhoA1 ASP 178 HA 0.02 0.04 0.59 -0.75 4.63 4.52 3dhoA1 ASP 178 HB2 0.02 0.02 0.12 -0.04 2.71 2.83 3dhoA1 ASP 178 HB3 0.01 0.07 0.18 -0.04 2.70 2.92 3dhoA1 ILE 179 H -0.05 0.53 0.01 -0.55 8.25 8.20 3dhoA1 ILE 179 HA 0.04 0.08 0.31 -0.75 4.18 3.86 3dhoA1 ILE 179 HB 0.22 -0.04 -0.04 -0.04 1.89 2.00 3dhoA1 ILE 179 HG12 -0.06 0.17 0.05 -0.04 1.49 1.61 3dhoA1 ILE 179 HG13 -0.27 -0.13 -0.09 -0.04 1.21 0.68 3dhoA1 ILE 179 HG23 0.08 0.03 -0.01 -0.04 0.93 0.99 3dhoA1 ILE 179 HD13 0.03 -0.01 -0.18 -0.04 0.88 0.68 3dhoA1 LYS 180 H -0.45 0.48 -0.15 -0.55 8.42 7.74 3dhoA1 LYS 180 HA -1.96 -0.03 0.32 -0.75 4.32 1.89 3dhoA1 LYS 180 HB2 -0.31 0.18 -0.24 -0.04 1.87 1.45 3dhoA1 LYS 180 HB3 -0.67 -0.17 0.10 -0.04 1.79 1.01 3dhoA1 LYS 180 HG2 0.08 -0.13 0.02 -0.04 1.46 1.39 3dhoA1 LYS 180 HG3 -0.13 0.30 -0.21 -0.04 1.46 1.38 3dhoA1 LYS 180 HD2 -0.01 0.09 -0.05 -0.04 1.69 1.68 3dhoA1 LYS 180 HD3 0.05 -0.11 -0.02 -0.04 1.68 1.56 3dhoA1 LYS 180 HE2 0.07 -0.01 0.02 -0.04 2.99 3.03 3dhoA1 LYS 180 HE3 0.13 -0.11 0.01 -0.04 2.99 2.99 3dhoA1 TRP 181 H -1.20 0.15 -0.04 -0.55 7.97 6.33 3dhoA1 TRP 181 HA -2.87 0.16 0.26 -0.75 4.62 1.42 3dhoA1 TRP 181 HB2 -1.44 0.02 0.01 -0.04 3.23 1.78 3dhoA1 TRP 181 HB3 -1.42 0.04 0.02 -0.04 3.23 1.83 3dhoA1 TRP 181 HD1 -0.44 0.02 0.03 -0.04 7.22 6.78 3dhoA1 TRP 181 HE1 0.25 0.06 -0.00 -0.04 10.20 10.46 3dhoA1 TRP 181 HE3 -0.45 0.00 -0.42 -0.04 7.59 6.69 3dhoA1 TRP 181 HZ2 0.12 0.06 -0.02 -0.04 7.44 7.56 3dhoA1 TRP 181 HZ3 -1.56 0.01 -0.10 -0.04 7.13 5.44 3dhoA1 TRP 181 HH2 -0.43 0.03 -0.03 -0.04 7.19 6.72 3dhoA1 TRP 182 H -2.12 0.04 -0.37 -0.55 7.97 4.97 3dhoA1 TRP 182 HA -0.59 0.08 0.30 -0.75 4.62 3.66 3dhoA1 TRP 182 HB2 -0.23 -0.03 -0.01 -0.04 3.23 2.92 3dhoA1 TRP 182 HB3 -1.13 0.02 -0.01 -0.04 3.23 2.07 3dhoA1 TRP 182 HD1 -0.19 0.06 -0.19 -0.04 7.22 6.86 3dhoA1 TRP 182 HE1 -0.16 0.07 -0.01 -0.04 10.20 10.07 3dhoA1 TRP 182 HE3 -1.92 0.04 -0.07 -0.04 7.59 5.59 3dhoA1 TRP 182 HZ2 -0.09 0.07 0.02 -0.04 7.44 7.40 3dhoA1 TRP 182 HZ3 0.04 0.06 -0.06 -0.04 7.13 7.13 3dhoA1 TRP 182 HH2 0.12 0.03 -0.13 -0.04 7.19 7.17 3dhoA1 ASN 183 H -0.57 0.47 -0.41 -0.55 8.53 7.48 3dhoA1 ASN 183 HA 0.14 0.11 0.83 -0.75 4.76 5.09 3dhoA1 ASN 183 HB2 -0.09 0.21 0.06 -0.04 2.88 3.02 3dhoA1 ASN 183 HB3 0.08 -0.04 0.12 -0.04 2.79 2.91 3dhoA1 ASN 183 HD21 0.20 -0.06 -0.02 -0.04 7.03 7.11 3dhoA1 ASN 183 HD22 0.05 0.09 -0.00 -0.04 7.74 7.84 3dhoA1 TRP 184 H 0.00 0.38 -0.21 -0.55 7.97 7.60 3dhoA1 TRP 184 HA 0.02 0.08 0.57 -0.75 4.62 4.53 3dhoA1 TRP 184 HB2 0.11 0.07 0.03 -0.04 3.23 3.40 3dhoA1 TRP 184 HB3 0.05 -0.07 0.02 -0.04 3.23 3.19 3dhoA1 TRP 184 HD1 -0.04 0.01 -0.08 -0.04 7.22 7.07 3dhoA1 TRP 184 HE1 -0.06 0.13 -0.07 -0.04 10.20 10.17 3dhoA1 TRP 184 HE3 0.05 -0.03 -0.22 -0.04 7.59 7.35 3dhoA1 TRP 184 HZ2 -0.03 0.03 -0.09 -0.04 7.44 7.32 3dhoA1 TRP 184 HZ3 -0.05 -0.01 -0.08 -0.04 7.13 6.94 3dhoA1 TRP 184 HH2 -0.04 0.02 -0.05 -0.04 7.19 7.07 3dhoA1 PRO 185 HA 0.15 0.09 0.54 -0.51 4.44 4.71 3dhoA1 PRO 185 HB2 0.07 -0.19 0.10 -0.04 2.28 2.22 3dhoA1 PRO 185 HB3 0.07 0.05 0.15 -0.04 2.02 2.26 3dhoA1 PRO 185 HG2 0.01 0.04 0.11 -0.04 2.03 2.15 3dhoA1 PRO 185 HG3 0.06 0.10 0.12 -0.04 2.03 2.28 3dhoA1 PRO 185 HD2 0.05 0.06 0.22 -0.04 3.68 3.98 3dhoA1 PRO 185 HD3 0.14 0.24 0.23 -0.04 3.65 4.22 3dhoA1 ILE 186 H 0.17 0.18 0.20 -0.55 8.25 8.25 3dhoA1 ILE 186 HA 0.23 0.12 0.38 -0.75 4.18 4.16 3dhoA1 ILE 186 HB 0.24 0.05 0.16 -0.04 1.89 2.30 3dhoA1 ILE 186 HG12 0.23 0.08 0.04 -0.04 1.49 1.80 3dhoA1 ILE 186 HG13 0.13 0.00 -0.03 -0.04 1.21 1.27 3dhoA1 ILE 186 HG23 0.13 0.00 0.04 -0.04 0.93 1.06 3dhoA1 ILE 186 HD13 0.14 -0.01 0.05 -0.04 0.88 1.03 3dhoA1 ASP 187 H 0.09 0.06 -0.23 -0.55 8.40 7.78 3dhoA1 ASP 187 HA 0.06 0.15 0.53 -0.75 4.63 4.62 3dhoA1 ASP 187 HB2 0.03 0.04 0.04 -0.04 2.71 2.78 3dhoA1 ASP 187 HB3 0.05 0.03 0.08 -0.04 2.70 2.81 3dhoA1 ILE 188 H 0.08 0.15 -0.27 -0.55 8.25 7.66 3dhoA1 ILE 188 HA -0.02 0.05 0.47 -0.75 4.18 3.93 3dhoA1 ILE 188 HB 0.08 0.13 0.06 -0.04 1.89 2.12 3dhoA1 ILE 188 HG12 -0.01 -0.10 0.06 -0.04 1.49 1.39 3dhoA1 ILE 188 HG13 -0.16 0.04 0.05 -0.04 1.21 1.10 3dhoA1 ILE 188 HG23 -0.44 0.00 -0.08 -0.04 0.93 0.37 3dhoA1 ILE 188 HD13 -0.09 0.00 -0.05 -0.04 0.88 0.69 3dhoA1 ILE 189 H 0.26 0.51 -0.14 -0.55 8.25 8.33 3dhoA1 ILE 189 HA 0.35 0.01 0.37 -0.75 4.18 4.16 3dhoA1 ILE 189 HB 0.19 0.08 0.10 -0.04 1.89 2.21 3dhoA1 ILE 189 HG12 0.40 0.01 -0.04 -0.04 1.49 1.83 3dhoA1 ILE 189 HG13 0.40 0.09 -0.20 -0.04 1.21 1.46 3dhoA1 ILE 189 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 3dhoA1 ILE 189 HD13 0.35 -0.01 -0.07 -0.04 0.88 1.11 3dhoA1 ASN 190 H 0.09 0.59 -0.22 -0.55 8.53 8.44 3dhoA1 ASN 190 HA 0.01 -0.03 0.26 -0.75 4.76 4.25 3dhoA1 ASN 190 HB2 0.04 0.10 0.17 -0.04 2.88 3.15 3dhoA1 ASN 190 HB3 0.02 -0.04 -0.01 -0.04 2.79 2.73 3dhoA1 ASN 190 HD21 0.07 0.32 0.03 -0.04 7.03 7.41 3dhoA1 ASN 190 HD22 0.06 -0.11 0.01 -0.04 7.74 7.65 3dhoA1 GLU 191 H 0.03 0.41 -0.28 -0.55 8.60 8.21 3dhoA1 GLU 191 HA -0.01 0.01 0.44 -0.75 4.29 3.97 3dhoA1 GLU 191 HB2 -0.01 0.14 0.14 -0.04 2.09 2.32 3dhoA1 GLU 191 HB3 -0.03 -0.07 0.08 -0.04 1.99 1.93 3dhoA1 GLU 191 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.29 3dhoA1 GLU 191 HG3 0.00 0.16 0.09 -0.04 2.34 2.56 3dhoA1 ASN 192 H 0.03 0.56 -0.55 -0.55 8.53 8.03 3dhoA1 ASN 192 HA -0.01 0.13 0.85 -0.75 4.76 4.97 3dhoA1 ASN 192 HB2 0.23 0.19 0.05 -0.04 2.88 3.31 3dhoA1 ASN 192 HB3 0.14 -0.17 0.11 -0.04 2.79 2.83 3dhoA1 ASN 192 HD21 -0.14 -0.07 -0.07 -0.04 7.03 6.71 3dhoA1 ASN 192 HD22 0.01 0.52 -0.01 -0.04 7.74 8.22 3dhoA1 ILE 193 H -0.06 0.40 -0.04 -0.55 8.25 8.00 3dhoA1 ILE 193 HA -0.25 0.04 0.34 -0.75 4.18 3.55 3dhoA1 ILE 193 HB -0.08 0.07 0.12 -0.04 1.89 1.96 3dhoA1 ILE 193 HG12 -0.19 -0.05 -0.03 -0.04 1.49 1.18 3dhoA1 ILE 193 HG13 -0.10 0.24 -0.07 -0.04 1.21 1.24 3dhoA1 ILE 193 HG23 -0.13 -0.01 -0.14 -0.04 0.93 0.62 3dhoA1 ILE 193 HD13 -0.05 0.01 -0.03 -0.04 0.88 0.77 3dhoA1 ASP 194 H -0.08 0.20 -0.19 -0.55 8.40 7.78 3dhoA1 ASP 194 HA -0.09 0.08 0.34 -0.75 4.63 4.21 3dhoA1 ASP 194 HB2 -0.05 0.02 0.02 -0.04 2.71 2.66 3dhoA1 ASP 194 HB3 -0.05 0.04 0.07 -0.04 2.70 2.72 3dhoA1 LYS 195 H -0.09 0.26 -0.32 -0.55 8.42 7.72 3dhoA1 LYS 195 HA -0.09 0.03 0.39 -0.75 4.32 3.90 3dhoA1 LYS 195 HB2 -0.04 0.18 0.01 -0.04 1.87 1.97 3dhoA1 LYS 195 HB3 -0.05 -0.08 -0.24 -0.04 1.79 1.38 3dhoA1 LYS 195 HG2 -0.04 -0.03 -0.10 -0.04 1.46 1.25 3dhoA1 LYS 195 HG3 -0.04 -0.01 -0.02 -0.04 1.46 1.35 3dhoA1 LYS 195 HD2 -0.01 0.05 -0.06 -0.04 1.69 1.63 3dhoA1 LYS 195 HD3 -0.02 0.07 -0.15 -0.04 1.68 1.54 3dhoA1 LYS 195 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.95 3dhoA1 LYS 195 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.93 3dhoA1 ILE 196 H -0.25 0.56 -0.08 -0.55 8.25 7.94 3dhoA1 ILE 196 HA -0.52 -0.02 0.57 -0.75 4.18 3.45 3dhoA1 ILE 196 HB -0.61 0.12 0.14 -0.04 1.89 1.50 3dhoA1 ILE 196 HG12 -1.31 -0.08 -0.01 -0.04 1.49 0.04 3dhoA1 ILE 196 HG13 -0.39 0.02 -0.02 -0.04 1.21 0.77 3dhoA1 ILE 196 HG23 -1.76 -0.01 -0.12 -0.04 0.93 -1.00 3dhoA1 ILE 196 HD13 -0.50 0.00 -0.16 -0.04 0.88 0.18 3dhoA1 LEU 197 H -0.23 0.58 -0.16 -0.55 8.37 8.00 3dhoA1 LEU 197 HA -0.14 0.07 0.46 -0.75 4.35 3.98 3dhoA1 LEU 197 HB2 -0.12 0.10 0.14 -0.04 1.64 1.72 3dhoA1 LEU 197 HB3 -0.08 -0.04 0.03 -0.04 1.64 1.51 3dhoA1 LEU 197 HG -0.19 0.05 0.01 -0.04 1.64 1.48 3dhoA1 LEU 197 HD13 -0.08 -0.03 -0.08 -0.04 0.93 0.69 3dhoA1 LEU 197 HD23 -0.08 -0.01 -0.00 -0.04 0.89 0.75 3dhoA1 ASP 198 H -0.12 0.15 -0.32 -0.55 8.40 7.56 3dhoA1 ASP 198 HA -0.05 0.26 0.97 -0.75 4.63 5.06 3dhoA1 ASP 198 HB2 -0.04 -0.02 0.17 -0.04 2.71 2.78 3dhoA1 ASP 198 HB3 -0.05 0.04 -0.01 -0.04 2.70 2.64 3dhoA1 ASN 199 H -0.15 0.30 -0.30 -0.55 8.53 7.83 3dhoA1 ASN 199 HA -0.18 0.04 0.36 -0.75 4.76 4.22 3dhoA1 ASN 199 HB2 -0.22 0.19 -0.32 -0.04 2.88 2.48 3dhoA1 ASN 199 HB3 -0.26 -0.08 0.16 -0.04 2.79 2.57 3dhoA1 ASN 199 HD21 -2.05 -0.01 -0.04 -0.04 7.03 4.88 3dhoA1 ASN 199 HD22 -0.97 -0.03 -0.02 -0.04 7.74 6.68 3dhoA1 SER 200 H -0.10 0.14 -0.39 -0.55 8.46 7.57 3dhoA1 SER 200 HA -0.06 0.08 0.41 -0.75 4.49 4.16 3dhoA1 SER 200 HB2 -0.04 -0.00 0.11 -0.04 3.95 3.98 3dhoA1 SER 200 HB3 -0.05 0.06 0.03 -0.04 3.93 3.93 3dhoA1 ILE 201 H -0.09 0.23 -0.61 -0.55 8.25 7.24 3dhoA1 ILE 201 HA 0.04 0.09 0.38 -0.75 4.18 3.94 3dhoA1 ILE 201 HB -0.11 -0.02 -0.38 -0.04 1.89 1.34 3dhoA1 ILE 201 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.35 3dhoA1 ILE 201 HG13 0.45 0.04 -0.05 -0.04 1.21 1.61 3dhoA1 ILE 201 HG23 -0.14 -0.00 -0.11 -0.04 0.93 0.64 3dhoA1 ILE 201 HD13 0.25 0.01 -0.03 -0.04 0.88 1.06 3dhoA1 ILE 202 H -0.05 0.32 -0.30 -0.55 8.25 7.67 3dhoA1 ILE 202 HA 0.02 0.15 0.49 -0.75 4.18 4.08 3dhoA1 ILE 202 HB -0.03 -0.05 0.07 -0.04 1.89 1.84 3dhoA1 ILE 202 HG12 -0.10 0.38 0.13 -0.04 1.49 1.86 3dhoA1 ILE 202 HG13 -0.06 -0.01 -0.22 -0.04 1.21 0.88 3dhoA1 ILE 202 HG23 -0.05 -0.00 -0.13 -0.04 0.93 0.70 3dhoA1 ILE 202 HD13 -0.10 -0.03 0.01 -0.04 0.88 0.72 3dhoA1 ARG 203 H -0.02 0.38 -0.55 -0.55 8.46 7.72 3dhoA1 ARG 203 HA -0.02 0.08 0.25 -0.75 4.34 3.90 3dhoA1 ARG 203 HB2 -0.02 0.15 0.09 -0.04 1.90 2.08 3dhoA1 ARG 203 HB3 -0.02 -0.03 0.05 -0.04 1.80 1.76 3dhoA1 ARG 203 HG2 -0.04 -0.05 -0.02 -0.04 1.67 1.52 3dhoA1 ARG 203 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.61 3dhoA1 ARG 203 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 3dhoA1 ARG 203 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.15