============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 6 1.000 17.095 -11.013 18.923 -99.200 -91.000 PHE 34 1.000 0.620 -14.823 11.528 -99.200 -91.000 PHE 53 1.000 21.401 -2.680 24.321 -99.200 -91.000 TYR 90 0.840 11.270 9.760 12.761 -99.200 -91.000 PHE 91 1.000 9.161 8.035 20.680 -99.200 -91.000 TYR 93 0.840 1.969 8.066 15.817 -99.200 -91.000 HIS 130 0.900 10.115 18.027 16.653 -99.200 -91.000 PHE 137 1.000 5.302 13.492 26.554 -99.200 -91.000 PHE 138 1.000 9.459 6.752 26.686 -99.200 -91.000 TYR 146 0.840 21.921 15.820 21.858 -99.200 -91.000 TYR 160 0.840 30.747 23.018 1.919 -99.200 -91.000 PHE 223 1.000 26.851 23.098 0.218 -99.200 -91.000 TYR 225 0.840 25.807 18.879 6.549 -99.200 -91.000 HIS 228 0.900 16.303 10.885 13.268 -99.200 -91.000 PHE 278 1.000 22.763 -0.328 20.435 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dahA1 ASP 5 HA -0.01 0.04 0.24 -0.75 4.63 4.14 3dahA1 ASP 5 HB2 -0.00 0.02 0.08 -0.04 2.71 2.76 3dahA1 ASP 5 HB3 0.00 -0.16 0.13 -0.04 2.70 2.63 3dahA1 GLY 6 H 0.01 0.13 0.08 -0.55 8.43 8.10 3dahA1 GLY 6 HA2 0.02 0.10 0.56 -0.51 4.01 4.18 3dahA1 GLY 6 HA3 0.02 -0.01 0.36 -0.51 4.01 3.87 3dahA1 LEU 7 H -0.01 0.19 -0.73 -0.55 8.37 7.27 3dahA1 LEU 7 HA 0.01 0.17 0.70 -0.75 4.35 4.47 3dahA1 LEU 7 HB2 -0.09 -0.04 -0.01 -0.04 1.64 1.46 3dahA1 LEU 7 HB3 -0.06 0.10 0.02 -0.04 1.64 1.66 3dahA1 LEU 7 HG -0.13 -0.02 -0.54 -0.04 1.64 0.91 3dahA1 LEU 7 HD13 -0.60 0.01 -0.09 -0.04 0.93 0.21 3dahA1 LEU 7 HD23 -0.12 -0.01 -0.14 -0.04 0.89 0.58 3dahA1 MET 8 H 0.07 0.75 0.35 -0.55 8.47 9.10 3dahA1 MET 8 HA -0.05 0.20 0.84 -0.75 4.52 4.76 3dahA1 MET 8 HB2 0.20 -0.05 -0.04 -0.04 2.15 2.21 3dahA1 MET 8 HB3 0.03 -0.07 -0.04 -0.04 2.03 1.91 3dahA1 MET 8 HG2 0.01 0.14 -0.19 -0.04 2.63 2.55 3dahA1 MET 8 HG3 0.07 0.03 -0.38 -0.04 2.56 2.25 3dahA1 MET 8 HE3 0.04 -0.03 -0.07 -0.04 2.10 2.01 3dahA1 VAL 9 H -0.16 0.28 0.16 -0.55 8.24 7.97 3dahA1 VAL 9 HA 0.15 0.33 1.12 -0.75 4.13 4.98 3dahA1 VAL 9 HB -0.01 0.02 0.08 -0.04 2.12 2.17 3dahA1 VAL 9 HG13 0.17 -0.04 -0.15 -0.04 0.97 0.92 3dahA1 VAL 9 HG23 0.09 -0.00 -0.20 -0.04 0.95 0.80 3dahA1 PHE 10 H 0.32 0.71 0.41 -0.55 8.34 9.22 3dahA1 PHE 10 HA 0.05 0.15 0.92 -0.75 4.62 4.98 3dahA1 PHE 10 HB2 0.05 -0.00 0.04 -0.04 3.15 3.20 3dahA1 PHE 10 HB3 0.04 0.05 0.01 -0.04 3.06 3.12 3dahA1 PHE 10 HD2 0.04 0.06 -0.24 -0.04 7.28 7.10 3dahA1 PHE 10 HE2 0.03 0.11 -0.33 -0.04 7.38 7.14 3dahA1 PHE 10 HZ 0.02 0.06 -0.17 -0.04 7.32 7.20 3dahA1 THR 11 H 0.17 0.28 0.21 -0.55 8.28 8.40 3dahA1 THR 11 HA 0.12 0.24 0.91 -0.75 4.39 4.91 3dahA1 THR 11 HB 0.08 -0.04 0.03 -0.04 4.32 4.35 3dahA1 THR 11 HG23 0.05 0.00 0.04 -0.04 1.22 1.27 3dahA1 GLY 12 H 0.08 0.23 0.13 -0.55 8.43 8.32 3dahA1 GLY 12 HA2 0.05 0.24 0.73 -0.51 4.01 4.51 3dahA1 GLY 12 HA3 0.04 -0.03 0.38 -0.51 4.01 3.90 3dahA1 ASN 13 H 0.03 0.15 0.12 -0.55 8.53 8.29 3dahA1 ASN 13 HA 0.02 0.21 0.71 -0.75 4.76 4.96 3dahA1 ASN 13 HB2 0.01 -0.02 0.07 -0.04 2.88 2.90 3dahA1 ASN 13 HB3 0.01 0.02 0.15 -0.04 2.79 2.93 3dahA1 ASN 13 HD21 -0.00 0.47 0.05 -0.04 7.03 7.50 3dahA1 ASN 13 HD22 0.00 -0.09 -0.05 -0.04 7.74 7.56 3dahA1 ALA 14 H 0.03 0.02 -0.14 -0.55 8.40 7.77 3dahA1 ALA 14 HA 0.02 0.16 0.56 -0.75 4.34 4.32 3dahA1 ALA 14 HB3 0.04 -0.04 0.12 -0.04 1.41 1.48 3dahA1 ASN 15 H 0.04 0.12 -0.27 -0.55 8.53 7.87 3dahA1 ASN 15 HA 0.03 0.20 0.75 -0.75 4.76 4.98 3dahA1 ASN 15 HB2 0.04 -0.12 0.16 -0.04 2.88 2.92 3dahA1 ASN 15 HB3 0.05 0.22 -0.09 -0.04 2.79 2.93 3dahA1 ASN 15 HD21 0.08 0.31 -0.19 -0.04 7.03 7.19 3dahA1 ASN 15 HD22 0.06 -0.04 -0.08 -0.04 7.74 7.64 3dahA1 PRO 16 HA 0.03 0.11 0.43 -0.51 4.44 4.50 3dahA1 PRO 16 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 3dahA1 PRO 16 HB3 0.02 0.13 0.12 -0.04 2.02 2.25 3dahA1 PRO 16 HG2 0.01 -0.03 0.10 -0.04 2.03 2.07 3dahA1 PRO 16 HG3 0.01 0.11 0.09 -0.04 2.03 2.20 3dahA1 PRO 16 HD2 0.02 0.21 -0.12 -0.04 3.68 3.74 3dahA1 PRO 16 HD3 0.02 0.06 -0.14 -0.04 3.65 3.56 3dahA1 ALA 17 H 0.01 0.18 -0.09 -0.55 8.40 7.96 3dahA1 ALA 17 HA 0.00 0.10 0.35 -0.75 4.34 4.03 3dahA1 ALA 17 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 3dahA1 LEU 18 H 0.01 0.14 -0.22 -0.55 8.37 7.76 3dahA1 LEU 18 HA -0.00 -0.01 0.49 -0.75 4.35 4.07 3dahA1 LEU 18 HB2 0.01 0.09 0.10 -0.04 1.64 1.80 3dahA1 LEU 18 HB3 0.02 0.15 0.09 -0.04 1.64 1.86 3dahA1 LEU 18 HG 0.00 0.03 -0.22 -0.04 1.64 1.41 3dahA1 LEU 18 HD13 -0.01 -0.04 -0.01 -0.04 0.93 0.83 3dahA1 LEU 18 HD23 0.04 0.05 -0.08 -0.04 0.89 0.86 3dahA1 ALA 19 H 0.02 0.49 -0.17 -0.55 8.40 8.20 3dahA1 ALA 19 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 3dahA1 ALA 19 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 3dahA1 GLN 20 H -0.00 0.47 -0.12 -0.55 8.47 8.28 3dahA1 GLN 20 HA -0.02 0.07 0.52 -0.75 4.36 4.18 3dahA1 GLN 20 HB2 -0.01 0.09 0.17 -0.04 2.15 2.36 3dahA1 GLN 20 HB3 -0.01 -0.01 0.00 -0.04 2.02 1.96 3dahA1 GLN 20 HG2 -0.01 0.00 0.05 -0.04 2.40 2.40 3dahA1 GLN 20 HG3 -0.01 -0.02 0.02 -0.04 2.39 2.34 3dahA1 GLN 20 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 3dahA1 GLN 20 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 3dahA1 GLU 21 H -0.02 0.38 -0.15 -0.55 8.60 8.27 3dahA1 GLU 21 HA -0.03 0.10 0.55 -0.75 4.29 4.16 3dahA1 GLU 21 HB2 -0.02 0.07 0.12 -0.04 2.09 2.21 3dahA1 GLU 21 HB3 -0.03 -0.02 0.15 -0.04 1.99 2.06 3dahA1 GLU 21 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.26 3dahA1 GLU 21 HG3 -0.03 -0.10 -0.09 -0.04 2.34 2.08 3dahA1 VAL 22 H -0.05 0.61 -0.01 -0.55 8.24 8.24 3dahA1 VAL 22 HA -0.11 0.00 0.44 -0.75 4.13 3.71 3dahA1 VAL 22 HB -0.09 0.12 0.16 -0.04 2.12 2.28 3dahA1 VAL 22 HG13 -0.32 0.00 -0.21 -0.04 0.97 0.40 3dahA1 VAL 22 HG23 -0.15 0.02 0.05 -0.04 0.95 0.83 3dahA1 VAL 23 H -0.04 0.49 -0.25 -0.55 8.24 7.88 3dahA1 VAL 23 HA -0.04 0.01 0.29 -0.75 4.13 3.63 3dahA1 VAL 23 HB -0.03 0.26 0.16 -0.04 2.12 2.46 3dahA1 VAL 23 HG13 -0.04 0.11 -0.15 -0.04 0.97 0.85 3dahA1 VAL 23 HG23 -0.03 -0.02 -0.11 -0.04 0.95 0.74 3dahA1 LYS 24 H -0.04 0.39 -0.23 -0.55 8.42 7.99 3dahA1 LYS 24 HA -0.03 0.07 0.56 -0.75 4.32 4.16 3dahA1 LYS 24 HB2 -0.02 0.01 0.14 -0.04 1.87 1.96 3dahA1 LYS 24 HB3 -0.03 0.02 0.21 -0.04 1.79 1.96 3dahA1 LYS 24 HG2 -0.02 -0.02 -0.15 -0.04 1.46 1.22 3dahA1 LYS 24 HG3 -0.02 0.01 -0.01 -0.04 1.46 1.40 3dahA1 LYS 24 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.64 3dahA1 LYS 24 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 3dahA1 LYS 24 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.88 3dahA1 LYS 24 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 3dahA1 ILE 25 H -0.04 0.46 -0.12 -0.55 8.25 8.00 3dahA1 ILE 25 HA -0.03 0.01 0.41 -0.75 4.18 3.81 3dahA1 ILE 25 HB -0.06 0.16 0.14 -0.04 1.89 2.08 3dahA1 ILE 25 HG12 -0.03 -0.03 0.01 -0.04 1.49 1.39 3dahA1 ILE 25 HG13 -0.04 0.17 0.08 -0.04 1.21 1.37 3dahA1 ILE 25 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.73 3dahA1 ILE 25 HD13 -0.05 -0.06 -0.20 -0.04 0.88 0.53 3dahA1 LEU 26 H -0.05 0.34 -0.22 -0.55 8.37 7.89 3dahA1 LEU 26 HA -0.03 0.02 0.37 -0.75 4.35 3.96 3dahA1 LEU 26 HB2 -0.04 0.05 0.04 -0.04 1.64 1.65 3dahA1 LEU 26 HB3 -0.04 0.02 -0.05 -0.04 1.64 1.53 3dahA1 LEU 26 HG -0.07 -0.01 -0.00 -0.04 1.64 1.51 3dahA1 LEU 26 HD13 -0.00 -0.03 -0.15 -0.04 0.93 0.71 3dahA1 LEU 26 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 3dahA1 GLY 27 H -0.03 0.28 -0.43 -0.55 8.43 7.70 3dahA1 GLY 27 HA2 -0.02 0.01 0.29 -0.51 4.01 3.77 3dahA1 GLY 27 HA3 -0.02 0.02 0.50 -0.51 4.01 4.00 3dahA1 ILE 28 H -0.03 0.48 0.13 -0.55 8.25 8.28 3dahA1 ILE 28 HA -0.03 0.16 0.79 -0.75 4.18 4.34 3dahA1 ILE 28 HB -0.05 0.08 0.08 -0.04 1.89 1.97 3dahA1 ILE 28 HG12 -0.04 -0.08 -0.14 -0.04 1.49 1.19 3dahA1 ILE 28 HG13 -0.05 -0.05 -0.27 -0.04 1.21 0.80 3dahA1 ILE 28 HG23 -0.03 0.02 -0.28 -0.04 0.93 0.60 3dahA1 ILE 28 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.65 3dahA1 PRO 29 HA -0.04 0.05 0.76 -0.51 4.44 4.69 3dahA1 PRO 29 HB2 -0.05 0.14 0.01 -0.04 2.28 2.33 3dahA1 PRO 29 HB3 -0.03 -0.03 0.10 -0.04 2.02 2.02 3dahA1 PRO 29 HG2 -0.05 0.04 0.03 -0.04 2.03 2.00 3dahA1 PRO 29 HG3 -0.03 0.01 0.06 -0.04 2.03 2.03 3dahA1 PRO 29 HD2 -0.04 0.15 0.23 -0.04 3.68 3.98 3dahA1 PRO 29 HD3 -0.03 0.13 0.13 -0.04 3.65 3.83 3dahA1 LEU 30 H -0.06 0.04 0.13 -0.55 8.37 7.93 3dahA1 LEU 30 HA -0.13 0.13 0.64 -0.75 4.35 4.24 3dahA1 LEU 30 HB2 -0.05 -0.03 0.10 -0.04 1.64 1.62 3dahA1 LEU 30 HB3 -0.06 -0.04 0.05 -0.04 1.64 1.56 3dahA1 LEU 30 HG -0.07 0.14 0.02 -0.04 1.64 1.69 3dahA1 LEU 30 HD13 -0.02 0.01 -0.14 -0.04 0.93 0.74 3dahA1 LEU 30 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.80 3dahA1 GLY 31 H -0.46 0.77 0.39 -0.55 8.43 8.58 3dahA1 GLY 31 HA2 -0.45 0.05 0.39 -0.51 4.01 3.49 3dahA1 GLY 31 HA3 -1.85 -0.00 0.22 -0.51 4.01 1.86 3dahA1 LYS 32 H -0.00 0.14 0.10 -0.55 8.42 8.10 3dahA1 LYS 32 HA 0.06 0.10 0.52 -0.75 4.32 4.25 3dahA1 LYS 32 HB2 0.09 -0.05 -0.04 -0.04 1.87 1.83 3dahA1 LYS 32 HB3 0.06 0.00 -0.04 -0.04 1.79 1.77 3dahA1 LYS 32 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 3dahA1 LYS 32 HG3 0.00 0.04 0.05 -0.04 1.46 1.50 3dahA1 LYS 32 HD2 0.03 0.08 -0.03 -0.04 1.69 1.73 3dahA1 LYS 32 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.63 3dahA1 LYS 32 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 3dahA1 LYS 32 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 3dahA1 ALA 33 H 0.12 0.34 0.29 -0.55 8.40 8.61 3dahA1 ALA 33 HA 0.09 0.10 0.77 -0.75 4.34 4.55 3dahA1 ALA 33 HB3 0.15 0.02 -0.08 -0.04 1.41 1.46 3dahA1 MET 34 H 0.02 0.55 0.30 -0.55 8.47 8.79 3dahA1 MET 34 HA 0.01 0.14 0.89 -0.75 4.52 4.80 3dahA1 MET 34 HB2 -0.01 0.04 0.07 -0.04 2.15 2.21 3dahA1 MET 34 HB3 -0.01 -0.01 0.17 -0.04 2.03 2.13 3dahA1 MET 34 HG2 -0.07 0.02 -0.43 -0.04 2.63 2.12 3dahA1 MET 34 HG3 -0.05 0.01 -0.14 -0.04 2.56 2.33 3dahA1 MET 34 HE3 -0.05 -0.01 -0.22 -0.04 2.10 1.79 3dahA1 VAL 35 H -0.00 0.27 0.05 -0.55 8.24 8.01 3dahA1 VAL 35 HA -0.03 0.24 0.91 -0.75 4.13 4.50 3dahA1 VAL 35 HB 0.02 -0.01 0.13 -0.04 2.12 2.22 3dahA1 VAL 35 HG13 0.00 -0.03 -0.03 -0.04 0.97 0.87 3dahA1 VAL 35 HG23 0.02 0.01 -0.18 -0.04 0.95 0.77 3dahA1 SER 36 H -0.08 0.65 0.26 -0.55 8.46 8.74 3dahA1 SER 36 HA -0.05 0.14 0.80 -0.75 4.49 4.63 3dahA1 SER 36 HB2 -0.07 -0.03 -0.37 -0.04 3.95 3.44 3dahA1 SER 36 HB3 -0.16 0.04 -0.07 -0.04 3.93 3.70 3dahA1 ARG 37 H -0.11 0.28 0.17 -0.55 8.46 8.25 3dahA1 ARG 37 HA -0.07 0.23 0.88 -0.75 4.34 4.62 3dahA1 ARG 37 HB2 -0.02 -0.04 0.03 -0.04 1.90 1.83 3dahA1 ARG 37 HB3 0.01 0.13 -0.06 -0.04 1.80 1.84 3dahA1 ARG 37 HG2 -0.02 -0.08 -0.25 -0.04 1.67 1.29 3dahA1 ARG 37 HG3 0.00 -0.00 -0.07 -0.04 1.67 1.56 3dahA1 ARG 37 HD2 0.02 0.18 -0.19 -0.04 3.22 3.19 3dahA1 ARG 37 HD3 -0.00 0.08 -0.16 -0.04 3.22 3.09 3dahA1 PHE 38 H 0.08 0.72 0.14 -0.55 8.34 8.72 3dahA1 PHE 38 HA 0.00 0.17 0.73 -0.75 4.62 4.78 3dahA1 PHE 38 HB2 0.00 -0.08 0.07 -0.04 3.15 3.10 3dahA1 PHE 38 HB3 0.00 -0.11 0.14 -0.04 3.06 3.05 3dahA1 PHE 38 HD2 0.00 0.01 -0.13 -0.04 7.28 7.12 3dahA1 PHE 38 HE2 0.00 0.09 -0.03 -0.04 7.38 7.40 3dahA1 PHE 38 HZ 0.00 0.04 -0.03 -0.04 7.32 7.29 3dahA1 SER 39 H 0.20 0.17 0.14 -0.55 8.46 8.43 3dahA1 SER 39 HA 0.06 0.13 0.32 -0.75 4.49 4.25 3dahA1 SER 39 HB2 0.06 0.05 0.11 -0.04 3.95 4.13 3dahA1 SER 39 HB3 0.08 -0.04 0.15 -0.04 3.93 4.08 3dahA1 ASP 40 H 0.09 0.02 -0.18 -0.55 8.40 7.79 3dahA1 ASP 40 HA 0.03 0.20 0.62 -0.75 4.63 4.73 3dahA1 ASP 40 HB2 0.02 0.05 0.12 -0.04 2.71 2.85 3dahA1 ASP 40 HB3 0.01 0.01 0.06 -0.04 2.70 2.75 3dahA1 GLY 41 H 0.10 0.43 -0.51 -0.55 8.43 7.90 3dahA1 GLY 41 HA2 0.05 0.07 0.22 -0.51 4.01 3.84 3dahA1 GLY 41 HA3 0.04 0.12 0.59 -0.51 4.01 4.25 3dahA1 GLU 42 H 0.13 -0.05 -0.21 -0.55 8.60 7.92 3dahA1 GLU 42 HA 0.08 0.10 0.59 -0.75 4.29 4.31 3dahA1 GLU 42 HB2 0.17 -0.11 0.04 -0.04 2.09 2.14 3dahA1 GLU 42 HB3 0.17 0.14 -0.01 -0.04 1.99 2.25 3dahA1 GLU 42 HG2 0.04 0.03 0.01 -0.04 2.34 2.38 3dahA1 GLU 42 HG3 0.04 -0.00 -0.10 -0.04 2.34 2.24 3dahA1 ILE 43 H 0.08 0.09 0.15 -0.55 8.25 8.03 3dahA1 ILE 43 HA 0.01 0.21 0.59 -0.75 4.18 4.23 3dahA1 ILE 43 HB 0.05 -0.04 0.11 -0.04 1.89 1.97 3dahA1 ILE 43 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.42 3dahA1 ILE 43 HG13 0.02 0.06 0.04 -0.04 1.21 1.28 3dahA1 ILE 43 HG23 0.01 0.01 -0.20 -0.04 0.93 0.70 3dahA1 ILE 43 HD13 0.03 -0.02 -0.00 -0.04 0.88 0.84 3dahA1 GLN 44 H -0.13 0.70 0.09 -0.55 8.47 8.59 3dahA1 GLN 44 HA -0.14 0.16 0.76 -0.75 4.36 4.38 3dahA1 GLN 44 HB2 -1.39 -0.04 -0.31 -0.04 2.15 0.37 3dahA1 GLN 44 HB3 -0.45 -0.12 -0.29 -0.04 2.02 1.12 3dahA1 GLN 44 HG2 -0.31 0.04 -0.34 -0.04 2.40 1.76 3dahA1 GLN 44 HG3 -0.90 0.03 -0.10 -0.04 2.39 1.38 3dahA1 GLN 44 HE21 -0.11 0.00 -0.08 -0.04 6.97 6.74 3dahA1 GLN 44 HE22 -0.10 0.04 -0.10 -0.04 7.69 7.49 3dahA1 VAL 45 H -0.01 0.27 0.07 -0.55 8.24 8.03 3dahA1 VAL 45 HA -0.04 0.43 1.05 -0.75 4.13 4.81 3dahA1 VAL 45 HB -0.01 -0.02 -0.06 -0.04 2.12 1.99 3dahA1 VAL 45 HG13 -0.04 0.00 -0.25 -0.04 0.97 0.65 3dahA1 VAL 45 HG23 -0.02 -0.02 -0.16 -0.04 0.95 0.71 3dahA1 GLU 46 H -0.02 0.53 0.27 -0.55 8.60 8.83 3dahA1 GLU 46 HA -0.01 0.13 0.47 -0.75 4.29 4.13 3dahA1 GLU 46 HB2 -0.00 0.02 -0.08 -0.04 2.09 1.99 3dahA1 GLU 46 HB3 -0.00 -0.08 0.02 -0.04 1.99 1.89 3dahA1 GLU 46 HG2 0.01 0.14 -0.24 -0.04 2.34 2.20 3dahA1 GLU 46 HG3 0.01 0.03 0.07 -0.04 2.34 2.40 3dahA1 ILE 47 H -0.03 0.20 0.08 -0.55 8.25 7.95 3dahA1 ILE 47 HA -0.03 0.08 0.78 -0.75 4.18 4.26 3dahA1 ILE 47 HB -0.06 0.03 0.14 -0.04 1.89 1.97 3dahA1 ILE 47 HG12 -0.10 -0.07 -0.07 -0.04 1.49 1.21 3dahA1 ILE 47 HG13 -0.20 0.06 -0.14 -0.04 1.21 0.89 3dahA1 ILE 47 HG23 -0.13 0.04 -0.04 -0.04 0.93 0.76 3dahA1 ILE 47 HD13 -0.31 0.00 -0.14 -0.04 0.88 0.39 3dahA1 GLN 48 H 0.10 0.67 0.30 -0.55 8.47 9.00 3dahA1 GLN 48 HA 0.04 0.13 0.37 -0.75 4.36 4.14 3dahA1 GLN 48 HB2 0.06 -0.03 -0.20 -0.04 2.15 1.94 3dahA1 GLN 48 HB3 0.04 -0.01 0.07 -0.04 2.02 2.08 3dahA1 GLN 48 HG2 0.02 0.02 -0.20 -0.04 2.40 2.20 3dahA1 GLN 48 HG3 0.03 0.10 -0.28 -0.04 2.39 2.20 3dahA1 GLN 48 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.86 3dahA1 GLN 48 HE22 0.01 0.01 -0.08 -0.04 7.69 7.58 3dahA1 GLU 49 H 0.11 0.22 -0.17 -0.55 8.60 8.21 3dahA1 GLU 49 HA 0.05 0.11 0.37 -0.75 4.29 4.07 3dahA1 GLU 49 HB2 0.06 -0.03 0.17 -0.04 2.09 2.25 3dahA1 GLU 49 HB3 0.07 0.05 0.03 -0.04 1.99 2.10 3dahA1 GLU 49 HG2 0.23 -0.04 -0.03 -0.04 2.34 2.45 3dahA1 GLU 49 HG3 0.19 0.15 -0.34 -0.04 2.34 2.30 3dahA1 ASN 50 H 0.05 0.12 0.13 -0.55 8.53 8.29 3dahA1 ASN 50 HA 0.04 0.08 0.40 -0.75 4.76 4.52 3dahA1 ASN 50 HB2 0.03 -0.01 0.12 -0.04 2.88 2.98 3dahA1 ASN 50 HB3 0.04 0.03 0.13 -0.04 2.79 2.95 3dahA1 ASN 50 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 3dahA1 ASN 50 HD22 0.02 0.01 -0.00 -0.04 7.74 7.73 3dahA1 VAL 51 H 0.04 0.18 0.21 -0.55 8.24 8.11 3dahA1 VAL 51 HA 0.09 0.25 0.96 -0.75 4.13 4.69 3dahA1 VAL 51 HB 0.08 -0.05 0.09 -0.04 2.12 2.20 3dahA1 VAL 51 HG13 0.12 0.03 -0.20 -0.04 0.97 0.88 3dahA1 VAL 51 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 3dahA1 ARG 52 H 0.03 -0.01 0.03 -0.55 8.46 7.96 3dahA1 ARG 52 HA 0.02 0.31 0.08 -0.75 4.34 4.00 3dahA1 ARG 52 HB2 0.01 0.10 0.14 -0.04 1.90 2.11 3dahA1 ARG 52 HB3 0.01 0.11 0.12 -0.04 1.80 2.00 3dahA1 ARG 52 HG2 0.02 -0.10 0.08 -0.04 1.67 1.63 3dahA1 ARG 52 HG3 0.02 0.00 -0.05 -0.04 1.67 1.59 3dahA1 ARG 52 HD2 0.01 -0.05 -0.00 -0.04 3.22 3.14 3dahA1 ARG 52 HD3 0.01 0.05 0.00 -0.04 3.22 3.24 3dahA1 GLY 53 H 0.02 0.58 0.30 -0.55 8.43 8.78 3dahA1 GLY 53 HA2 0.02 0.02 0.44 -0.51 4.01 3.98 3dahA1 GLY 53 HA3 0.02 0.06 0.62 -0.51 4.01 4.20 3dahA1 LYS 54 H 0.04 0.39 -0.33 -0.55 8.42 7.97 3dahA1 LYS 54 HA 0.04 0.11 0.39 -0.75 4.32 4.10 3dahA1 LYS 54 HB2 0.09 -0.01 0.01 -0.04 1.87 1.91 3dahA1 LYS 54 HB3 0.07 0.10 -0.01 -0.04 1.79 1.92 3dahA1 LYS 54 HG2 0.05 0.07 -0.46 -0.04 1.46 1.08 3dahA1 LYS 54 HG3 0.07 -0.03 -0.10 -0.04 1.46 1.35 3dahA1 LYS 54 HD2 0.04 0.05 -0.08 -0.04 1.69 1.65 3dahA1 LYS 54 HD3 0.03 -0.03 -0.10 -0.04 1.68 1.54 3dahA1 LYS 54 HE2 0.03 0.00 -0.07 -0.04 2.99 2.92 3dahA1 LYS 54 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.86 3dahA1 ASP 55 H 0.07 0.79 0.31 -0.55 8.40 9.03 3dahA1 ASP 55 HA 0.09 0.07 0.77 -0.75 4.63 4.80 3dahA1 ASP 55 HB2 0.08 0.02 0.05 -0.04 2.71 2.81 3dahA1 ASP 55 HB3 0.12 -0.07 0.12 -0.04 2.70 2.83 3dahA1 VAL 56 H 0.10 0.73 0.30 -0.55 8.24 8.82 3dahA1 VAL 56 HA 0.25 0.15 0.65 -0.75 4.13 4.43 3dahA1 VAL 56 HB 0.07 0.03 0.16 -0.04 2.12 2.34 3dahA1 VAL 56 HG13 0.23 -0.04 -0.21 -0.04 0.97 0.91 3dahA1 VAL 56 HG23 0.12 0.03 -0.13 -0.04 0.95 0.93 3dahA1 PHE 57 H 0.37 0.82 0.46 -0.55 8.34 9.44 3dahA1 PHE 57 HA -0.07 0.19 0.97 -0.75 4.62 4.96 3dahA1 PHE 57 HB2 -0.07 0.07 0.21 -0.04 3.15 3.32 3dahA1 PHE 57 HB3 -0.25 -0.10 -0.03 -0.04 3.06 2.65 3dahA1 PHE 57 HD2 -0.94 -0.05 -0.35 -0.04 7.28 5.89 3dahA1 PHE 57 HE2 -0.35 -0.01 -0.16 -0.04 7.38 6.82 3dahA1 PHE 57 HZ -0.16 0.03 -0.13 -0.04 7.32 7.03 3dahA1 VAL 58 H 0.05 0.72 0.36 -0.55 8.24 8.82 3dahA1 VAL 58 HA 0.22 0.20 1.02 -0.75 4.13 4.82 3dahA1 VAL 58 HB 0.05 -0.04 0.12 -0.04 2.12 2.21 3dahA1 VAL 58 HG13 0.09 -0.02 -0.32 -0.04 0.97 0.67 3dahA1 VAL 58 HG23 0.05 0.01 -0.21 -0.04 0.95 0.77 3dahA1 LEU 59 H 0.19 0.86 0.32 -0.55 8.37 9.19 3dahA1 LEU 59 HA 0.19 0.29 0.98 -0.75 4.35 5.06 3dahA1 LEU 59 HB2 0.29 0.03 0.05 -0.04 1.64 1.96 3dahA1 LEU 59 HB3 0.15 -0.03 0.22 -0.04 1.64 1.94 3dahA1 LEU 59 HG 0.12 -0.08 -0.08 -0.04 1.64 1.56 3dahA1 LEU 59 HD13 0.26 0.05 -0.05 -0.04 0.93 1.15 3dahA1 LEU 59 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.80 3dahA1 GLN 60 H 0.11 0.76 0.21 -0.55 8.47 9.00 3dahA1 GLN 60 HA 0.08 -0.05 0.60 -0.75 4.36 4.23 3dahA1 GLN 60 HB2 0.07 -0.03 -0.18 -0.04 2.15 1.97 3dahA1 GLN 60 HB3 0.06 0.04 -0.04 -0.04 2.02 2.04 3dahA1 GLN 60 HG2 0.03 0.08 -0.03 -0.04 2.40 2.44 3dahA1 GLN 60 HG3 0.04 0.24 -0.30 -0.04 2.39 2.34 3dahA1 GLN 60 HE21 0.03 -0.25 0.12 -0.04 6.97 6.83 3dahA1 GLN 60 HE22 0.03 0.38 0.18 -0.04 7.69 8.23 3dahA1 SER 61 H 0.08 0.12 0.10 -0.55 8.46 8.22 3dahA1 SER 61 HA 0.09 0.08 0.69 -0.75 4.49 4.60 3dahA1 SER 61 HB2 0.09 0.09 0.11 -0.04 3.95 4.19 3dahA1 SER 61 HB3 0.18 -0.03 0.05 -0.04 3.93 4.10 3dahA1 THR 62 H 0.02 0.48 0.20 -0.55 8.28 8.43 3dahA1 THR 62 HA 0.02 0.25 0.77 -0.75 4.39 4.67 3dahA1 THR 62 HB -0.06 -0.03 0.17 -0.04 4.32 4.36 3dahA1 THR 62 HG23 -0.05 0.06 -0.16 -0.04 1.22 1.03 3dahA1 CYS 63 H 0.11 0.21 -0.65 -0.55 8.50 7.62 3dahA1 CYS 63 HA 0.17 -0.01 0.53 -0.75 4.58 4.52 3dahA1 CYS 63 HB2 -0.13 -0.02 0.08 -0.04 2.97 2.86 3dahA1 CYS 63 HB3 -0.02 -0.06 -0.04 -0.04 2.97 2.81 3dahA1 ALA 64 H -0.05 0.11 0.09 -0.55 8.40 7.99 3dahA1 ALA 64 HA -0.02 -0.22 0.33 -0.75 4.34 3.69 3dahA1 ALA 64 HB3 -0.04 0.02 0.12 -0.04 1.41 1.48 3dahA1 PRO 65 HA -0.01 -0.07 0.43 -0.51 4.44 4.28 3dahA1 PRO 65 HB2 0.01 -0.11 0.07 -0.04 2.28 2.21 3dahA1 PRO 65 HB3 0.00 0.08 0.12 -0.04 2.02 2.18 3dahA1 PRO 65 HG2 0.01 -0.03 0.14 -0.04 2.03 2.11 3dahA1 PRO 65 HG3 0.00 0.10 0.11 -0.04 2.03 2.20 3dahA1 PRO 65 HD2 0.00 0.18 0.32 -0.04 3.68 4.15 3dahA1 PRO 65 HD3 -0.00 0.12 0.17 -0.04 3.65 3.90 3dahA1 THR 66 H -0.02 0.10 0.10 -0.55 8.28 7.91 3dahA1 THR 66 HA 0.00 0.36 -0.11 -0.75 4.39 3.88 3dahA1 THR 66 HB -0.05 -0.04 0.10 -0.04 4.32 4.29 3dahA1 THR 66 HG23 -0.15 0.09 -0.08 -0.04 1.22 1.04 3dahA1 ASN 67 H 0.05 0.08 -0.01 -0.55 8.53 8.09 3dahA1 ASN 67 HA 0.08 0.10 0.36 -0.75 4.76 4.55 3dahA1 ASN 67 HB2 0.04 0.02 0.03 -0.04 2.88 2.94 3dahA1 ASN 67 HB3 0.05 0.09 0.04 -0.04 2.79 2.93 3dahA1 ASN 67 HD21 0.40 0.02 -0.02 -0.04 7.03 7.39 3dahA1 ASN 67 HD22 0.22 0.04 -0.05 -0.04 7.74 7.91 3dahA1 ASP 68 H 0.03 0.06 -0.20 -0.55 8.40 7.73 3dahA1 ASP 68 HA 0.02 0.11 0.60 -0.75 4.63 4.61 3dahA1 ASP 68 HB2 0.01 0.08 0.10 -0.04 2.71 2.86 3dahA1 ASP 68 HB3 0.01 0.05 0.00 -0.04 2.70 2.73 3dahA1 ASN 69 H 0.02 0.63 -0.04 -0.55 8.53 8.60 3dahA1 ASN 69 HA 0.02 -0.04 0.45 -0.75 4.76 4.43 3dahA1 ASN 69 HB2 0.02 0.15 0.08 -0.04 2.88 3.08 3dahA1 ASN 69 HB3 0.02 0.06 0.06 -0.04 2.79 2.89 3dahA1 ASN 69 HD21 0.01 0.01 -0.25 -0.04 7.03 6.77 3dahA1 ASN 69 HD22 0.02 0.46 -0.29 -0.04 7.74 7.89 3dahA1 LEU 70 H 0.02 0.55 -0.12 -0.55 8.37 8.28 3dahA1 LEU 70 HA -0.00 0.06 0.56 -0.75 4.35 4.21 3dahA1 LEU 70 HB2 0.02 -0.00 0.08 -0.04 1.64 1.70 3dahA1 LEU 70 HB3 0.03 0.01 0.15 -0.04 1.64 1.79 3dahA1 LEU 70 HG -0.01 0.02 -0.22 -0.04 1.64 1.39 3dahA1 LEU 70 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.86 3dahA1 LEU 70 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 3dahA1 MET 71 H 0.02 0.58 -0.08 -0.55 8.47 8.43 3dahA1 MET 71 HA 0.01 0.02 0.51 -0.75 4.52 4.30 3dahA1 MET 71 HB2 0.02 0.08 0.25 -0.04 2.15 2.46 3dahA1 MET 71 HB3 0.02 -0.05 0.08 -0.04 2.03 2.04 3dahA1 MET 71 HG2 0.01 0.11 0.12 -0.04 2.63 2.83 3dahA1 MET 71 HG3 0.01 -0.04 0.04 -0.04 2.56 2.54 3dahA1 MET 71 HE3 0.01 0.00 0.03 -0.04 2.10 2.09 3dahA1 GLU 72 H 0.02 0.70 -0.09 -0.55 8.60 8.68 3dahA1 GLU 72 HA 0.01 0.01 0.50 -0.75 4.29 4.06 3dahA1 GLU 72 HB2 0.02 0.10 0.15 -0.04 2.09 2.32 3dahA1 GLU 72 HB3 0.02 -0.06 0.01 -0.04 1.99 1.91 3dahA1 GLU 72 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 3dahA1 GLU 72 HG3 0.01 0.24 0.01 -0.04 2.34 2.56 3dahA1 LEU 73 H 0.01 0.40 -0.29 -0.55 8.37 7.94 3dahA1 LEU 73 HA 0.02 -0.01 0.33 -0.75 4.35 3.94 3dahA1 LEU 73 HB2 0.02 0.01 0.08 -0.04 1.64 1.72 3dahA1 LEU 73 HB3 0.01 0.15 0.15 -0.04 1.64 1.92 3dahA1 LEU 73 HG 0.02 0.02 -0.20 -0.04 1.64 1.44 3dahA1 LEU 73 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 3dahA1 LEU 73 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 3dahA1 MET 74 H 0.01 0.51 -0.11 -0.55 8.47 8.33 3dahA1 MET 74 HA 0.01 0.05 0.44 -0.75 4.52 4.26 3dahA1 MET 74 HB2 0.01 0.06 0.18 -0.04 2.15 2.35 3dahA1 MET 74 HB3 0.00 0.00 -0.01 -0.04 2.03 1.98 3dahA1 MET 74 HG2 0.00 0.18 0.01 -0.04 2.63 2.78 3dahA1 MET 74 HG3 -0.00 -0.08 -0.07 -0.04 2.56 2.37 3dahA1 MET 74 HE3 -0.00 0.03 -0.05 -0.04 2.10 2.04 3dahA1 ILE 75 H 0.01 0.58 -0.09 -0.55 8.25 8.19 3dahA1 ILE 75 HA 0.00 0.04 0.43 -0.75 4.18 3.90 3dahA1 ILE 75 HB 0.01 0.05 0.10 -0.04 1.89 2.00 3dahA1 ILE 75 HG12 0.01 0.31 0.14 -0.04 1.49 1.91 3dahA1 ILE 75 HG13 0.03 -0.09 -0.00 -0.04 1.21 1.11 3dahA1 ILE 75 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 3dahA1 ILE 75 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.83 3dahA1 MET 76 H -0.01 0.67 -0.08 -0.55 8.47 8.51 3dahA1 MET 76 HA -0.06 -0.02 0.39 -0.75 4.52 4.08 3dahA1 MET 76 HB2 -0.01 0.08 0.06 -0.04 2.15 2.23 3dahA1 MET 76 HB3 -0.06 -0.04 -0.11 -0.04 2.03 1.77 3dahA1 MET 76 HG2 -0.03 -0.04 -0.05 -0.04 2.63 2.47 3dahA1 MET 76 HG3 -0.01 0.14 0.03 -0.04 2.56 2.69 3dahA1 MET 76 HE3 0.06 0.00 -0.25 -0.04 2.10 1.86 3dahA1 VAL 77 H -0.02 0.58 -0.25 -0.55 8.24 8.00 3dahA1 VAL 77 HA -0.04 -0.03 0.32 -0.75 4.13 3.63 3dahA1 VAL 77 HB -0.00 0.11 0.11 -0.04 2.12 2.29 3dahA1 VAL 77 HG13 -0.01 0.05 -0.39 -0.04 0.97 0.57 3dahA1 VAL 77 HG23 -0.00 0.00 -0.07 -0.04 0.95 0.84 3dahA1 ASP 78 H -0.01 0.51 -0.10 -0.55 8.40 8.24 3dahA1 ASP 78 HA -0.01 0.15 0.46 -0.75 4.63 4.47 3dahA1 ASP 78 HB2 -0.01 0.06 0.16 -0.04 2.71 2.88 3dahA1 ASP 78 HB3 -0.01 0.01 0.16 -0.04 2.70 2.82 3dahA1 ALA 79 H -0.03 0.61 -0.12 -0.55 8.40 8.31 3dahA1 ALA 79 HA -0.03 0.01 0.42 -0.75 4.34 3.99 3dahA1 ALA 79 HB3 -0.05 -0.01 0.06 -0.04 1.41 1.37 3dahA1 LEU 80 H -0.08 0.66 -0.13 -0.55 8.37 8.27 3dahA1 LEU 80 HA -0.10 -0.02 0.39 -0.75 4.35 3.87 3dahA1 LEU 80 HB2 -0.08 0.16 0.11 -0.04 1.64 1.78 3dahA1 LEU 80 HB3 -0.08 -0.04 -0.08 -0.04 1.64 1.39 3dahA1 LEU 80 HG -0.25 0.05 -0.01 -0.04 1.64 1.39 3dahA1 LEU 80 HD13 -0.16 -0.03 -0.21 -0.04 0.93 0.50 3dahA1 LEU 80 HD23 -0.48 -0.02 -0.07 -0.04 0.89 0.27 3dahA1 LYS 81 H -0.04 0.71 -0.08 -0.55 8.42 8.46 3dahA1 LYS 81 HA -0.02 0.04 0.43 -0.75 4.32 4.01 3dahA1 LYS 81 HB2 -0.02 0.04 0.12 -0.04 1.87 1.98 3dahA1 LYS 81 HB3 -0.02 0.10 0.20 -0.04 1.79 2.03 3dahA1 LYS 81 HG2 -0.01 -0.06 -0.16 -0.04 1.46 1.19 3dahA1 LYS 81 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 3dahA1 LYS 81 HD2 -0.01 0.22 0.06 -0.04 1.69 1.92 3dahA1 LYS 81 HD3 -0.01 -0.07 -0.01 -0.04 1.68 1.56 3dahA1 LYS 81 HE2 -0.00 -0.07 -0.02 -0.04 2.99 2.85 3dahA1 LYS 81 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 3dahA1 ARG 82 H -0.02 0.55 -0.16 -0.55 8.46 8.28 3dahA1 ARG 82 HA -0.01 0.05 0.53 -0.75 4.34 4.15 3dahA1 ARG 82 HB2 -0.01 0.08 0.15 -0.04 1.90 2.07 3dahA1 ARG 82 HB3 -0.01 -0.09 0.11 -0.04 1.80 1.77 3dahA1 ARG 82 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 3dahA1 ARG 82 HG3 -0.01 0.18 0.10 -0.04 1.67 1.90 3dahA1 ARG 82 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 3dahA1 ARG 82 HD3 -0.00 -0.06 0.02 -0.04 3.22 3.13 3dahA1 ALA 83 H -0.02 0.39 -0.34 -0.55 8.40 7.88 3dahA1 ALA 83 HA -0.01 0.07 0.71 -0.75 4.34 4.36 3dahA1 ALA 83 HB3 -0.02 -0.04 0.14 -0.04 1.41 1.45 3dahA1 SER 84 H -0.01 0.32 -0.72 -0.55 8.46 7.51 3dahA1 SER 84 HA -0.00 0.20 0.28 -0.75 4.49 4.22 3dahA1 SER 84 HB2 0.01 0.01 -0.04 -0.04 3.95 3.89 3dahA1 SER 84 HB3 0.00 -0.07 0.16 -0.04 3.93 3.99 3dahA1 ALA 85 H -0.01 0.47 -0.18 -0.55 8.40 8.13 3dahA1 ALA 85 HA 0.02 0.18 0.49 -0.75 4.34 4.28 3dahA1 ALA 85 HB3 -0.00 -0.01 -0.10 -0.04 1.41 1.26 3dahA1 GLY 86 H 0.03 0.32 0.16 -0.55 8.43 8.39 3dahA1 GLY 86 HA2 0.01 0.01 0.45 -0.51 4.01 3.97 3dahA1 GLY 86 HA3 0.02 0.11 0.13 -0.51 4.01 3.77 3dahA1 ARG 87 H 0.02 0.38 0.04 -0.55 8.46 8.34 3dahA1 ARG 87 HA -0.02 0.12 0.48 -0.75 4.34 4.16 3dahA1 ARG 87 HB2 -0.00 0.12 -0.20 -0.04 1.90 1.78 3dahA1 ARG 87 HB3 0.01 -0.09 -0.05 -0.04 1.80 1.63 3dahA1 ARG 87 HG2 -0.07 -0.02 -0.12 -0.04 1.67 1.42 3dahA1 ARG 87 HG3 -0.04 0.04 0.04 -0.04 1.67 1.67 3dahA1 ARG 87 HD2 -0.03 -0.04 -0.17 -0.04 3.22 2.94 3dahA1 ARG 87 HD3 -0.09 -0.03 -0.16 -0.04 3.22 2.90 3dahA1 ILE 88 H -0.05 0.24 0.15 -0.55 8.25 8.04 3dahA1 ILE 88 HA -0.05 0.34 1.00 -0.75 4.18 4.72 3dahA1 ILE 88 HB -0.04 0.12 0.08 -0.04 1.89 2.01 3dahA1 ILE 88 HG12 -0.02 -0.03 -0.14 -0.04 1.49 1.26 3dahA1 ILE 88 HG13 -0.02 -0.05 -0.51 -0.04 1.21 0.58 3dahA1 ILE 88 HG23 -0.04 -0.04 -0.24 -0.04 0.93 0.56 3dahA1 ILE 88 HD13 -0.03 0.02 -0.14 -0.04 0.88 0.69 3dahA1 THR 89 H -0.22 0.69 0.35 -0.55 8.28 8.55 3dahA1 THR 89 HA -0.26 0.14 0.97 -0.75 4.39 4.49 3dahA1 THR 89 HB -1.22 -0.05 0.12 -0.04 4.32 3.12 3dahA1 THR 89 HG23 -0.55 -0.02 -0.32 -0.04 1.22 0.28 3dahA1 ALA 90 H -0.13 0.46 0.26 -0.55 8.40 8.45 3dahA1 ALA 90 HA -0.02 0.17 1.02 -0.75 4.34 4.75 3dahA1 ALA 90 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 3dahA1 ALA 91 H 0.05 0.70 0.22 -0.55 8.40 8.83 3dahA1 ALA 91 HA 0.07 0.12 0.92 -0.75 4.34 4.70 3dahA1 ALA 91 HB3 0.29 -0.01 0.01 -0.04 1.41 1.65 3dahA1 ILE 92 H 0.09 0.89 0.16 -0.55 8.25 8.85 3dahA1 ILE 92 HA 0.10 0.15 0.50 -0.75 4.18 4.18 3dahA1 ILE 92 HB 0.20 -0.01 0.09 -0.04 1.89 2.14 3dahA1 ILE 92 HG12 0.07 0.17 -0.11 -0.04 1.49 1.57 3dahA1 ILE 92 HG13 0.08 -0.09 -0.53 -0.04 1.21 0.63 3dahA1 ILE 92 HG23 0.06 -0.01 -0.10 -0.04 0.93 0.84 3dahA1 ILE 92 HD13 0.15 -0.01 -0.05 -0.04 0.88 0.93 3dahA1 PRO 93 HA 0.16 -0.00 0.32 -0.51 4.44 4.41 3dahA1 PRO 93 HB2 0.19 -0.02 0.07 -0.04 2.28 2.48 3dahA1 PRO 93 HB3 0.19 0.00 -0.00 -0.04 2.02 2.17 3dahA1 PRO 93 HG2 0.12 0.05 -0.03 -0.04 2.03 2.13 3dahA1 PRO 93 HG3 0.14 0.06 -0.12 -0.04 2.03 2.07 3dahA1 PRO 93 HD2 0.12 -0.02 0.02 -0.04 3.68 3.76 3dahA1 PRO 93 HD3 0.14 0.39 -0.38 -0.04 3.65 3.75 3dahA1 TYR 94 H 0.15 0.12 -0.07 -0.55 8.29 7.94 3dahA1 TYR 94 HA -0.47 0.24 0.87 -0.75 4.56 4.44 3dahA1 TYR 94 HB2 -0.50 0.03 -0.11 -0.04 3.06 2.44 3dahA1 TYR 94 HB3 -0.12 -0.03 -0.01 -0.04 2.98 2.78 3dahA1 TYR 94 HD2 -0.41 0.00 -0.27 -0.04 7.15 6.43 3dahA1 TYR 94 HE2 -0.07 -0.00 -0.10 -0.04 6.85 6.63 3dahA1 PHE 95 H -0.32 0.22 0.01 -0.55 8.34 7.69 3dahA1 PHE 95 HA -0.16 0.12 0.63 -0.75 4.62 4.46 3dahA1 PHE 95 HB2 -0.08 0.13 -0.00 -0.04 3.15 3.15 3dahA1 PHE 95 HB3 -0.15 -0.13 0.16 -0.04 3.06 2.89 3dahA1 PHE 95 HD2 0.01 -0.10 -0.12 -0.04 7.28 7.03 3dahA1 PHE 95 HE2 0.23 -0.01 -0.10 -0.04 7.38 7.46 3dahA1 PHE 95 HZ 0.17 0.06 -0.10 -0.04 7.32 7.41 3dahA1 GLY 96 H -0.35 0.18 0.11 -0.55 8.43 7.82 3dahA1 GLY 96 HA2 -0.30 -0.07 0.46 -0.51 4.01 3.59 3dahA1 GLY 96 HA3 -0.18 0.32 0.37 -0.51 4.01 4.01 3dahA1 TYR 97 H -0.24 0.10 0.15 -0.55 8.29 7.75 3dahA1 TYR 97 HA 0.01 -0.03 0.32 -0.75 4.56 4.10 3dahA1 TYR 97 HB2 -0.08 0.33 -0.06 -0.04 3.06 3.21 3dahA1 TYR 97 HB3 0.03 -0.09 -0.05 -0.04 2.98 2.82 3dahA1 TYR 97 HD2 -0.06 0.02 -0.11 -0.04 7.15 6.97 3dahA1 TYR 97 HE2 -0.02 0.01 -0.06 -0.04 6.85 6.74 3dahA1 ALA 98 H 0.09 0.28 -0.45 -0.55 8.40 7.78 3dahA1 ALA 98 HA 0.29 0.14 0.36 -0.75 4.34 4.38 3dahA1 ALA 98 HB3 0.17 0.01 0.08 -0.04 1.41 1.63 3dahA1 ARG 99 H 0.02 -0.00 -0.30 -0.55 8.46 7.62 3dahA1 ARG 99 HA 0.05 0.17 0.57 -0.75 4.34 4.38 3dahA1 ARG 99 HB2 -0.04 -0.05 0.02 -0.04 1.90 1.79 3dahA1 ARG 99 HB3 -0.03 0.06 0.08 -0.04 1.80 1.87 3dahA1 ARG 99 HG2 -0.58 0.06 0.00 -0.04 1.67 1.12 3dahA1 ARG 99 HG3 -0.33 -0.06 -0.05 -0.04 1.67 1.19 3dahA1 ARG 99 HD2 -0.08 0.04 0.01 -0.04 3.22 3.15 3dahA1 ARG 99 HD3 -0.17 -0.02 -0.01 -0.04 3.22 2.98 3dahA1 GLN 100 H 0.14 0.27 -0.40 -0.55 8.47 7.94 3dahA1 GLN 100 HA 0.10 0.23 0.97 -0.75 4.36 4.90 3dahA1 GLN 100 HB2 0.19 -0.01 0.21 -0.04 2.15 2.50 3dahA1 GLN 100 HB3 0.10 -0.25 0.26 -0.04 2.02 2.08 3dahA1 GLN 100 HG2 0.10 -0.05 -0.00 -0.04 2.40 2.40 3dahA1 GLN 100 HG3 0.10 -0.02 0.09 -0.04 2.39 2.52 3dahA1 GLN 100 HE21 0.04 0.12 0.16 -0.04 6.97 7.25 3dahA1 GLN 100 HE22 0.04 0.18 0.22 -0.04 7.69 8.09 3dahA1 ASP 101 H 0.14 0.27 -0.14 -0.55 8.40 8.11 3dahA1 ASP 101 HA 0.30 0.12 0.79 -0.75 4.63 5.07 3dahA1 ASP 101 HB2 0.26 -0.01 0.07 -0.04 2.71 2.99 3dahA1 ASP 101 HB3 0.22 0.13 -0.09 -0.04 2.70 2.93 3dahA1 ARG 102 H 0.09 0.27 0.04 -0.55 8.46 8.30 3dahA1 ARG 102 HA 0.06 0.12 0.45 -0.75 4.34 4.21 3dahA1 ARG 102 HB2 0.06 0.06 0.00 -0.04 1.90 1.98 3dahA1 ARG 102 HB3 0.10 0.13 -0.22 -0.04 1.80 1.77 3dahA1 ARG 102 HG2 0.08 -0.14 -0.15 -0.04 1.67 1.41 3dahA1 ARG 102 HG3 0.05 0.02 -0.43 -0.04 1.67 1.27 3dahA1 ARG 102 HD2 0.05 0.04 -0.12 -0.04 3.22 3.14 3dahA1 ARG 102 HD3 0.07 0.02 -0.14 -0.04 3.22 3.13 3dahA1 ARG 103 H 0.02 0.20 0.06 -0.55 8.46 8.20 3dahA1 ARG 103 HA 0.02 0.16 0.85 -0.75 4.34 4.61 3dahA1 ARG 103 HB2 0.01 -0.01 0.17 -0.04 1.90 2.02 3dahA1 ARG 103 HB3 0.01 0.23 0.15 -0.04 1.80 2.14 3dahA1 ARG 103 HG2 -0.01 0.11 -0.14 -0.04 1.67 1.59 3dahA1 ARG 103 HG3 -0.01 -0.18 -0.28 -0.04 1.67 1.16 3dahA1 ARG 103 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.08 3dahA1 ARG 103 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 3dahA1 PRO 104 HA 0.02 0.05 0.52 -0.51 4.44 4.52 3dahA1 PRO 104 HB2 0.02 -0.01 -0.06 -0.04 2.28 2.18 3dahA1 PRO 104 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 3dahA1 PRO 104 HG2 0.03 0.03 0.04 -0.04 2.03 2.09 3dahA1 PRO 104 HG3 0.04 0.03 0.01 -0.04 2.03 2.07 3dahA1 PRO 104 HD2 0.02 0.09 0.16 -0.04 3.68 3.91 3dahA1 PRO 104 HD3 0.04 0.25 -0.09 -0.04 3.65 3.81 3dahA1 ARG 105 H 0.02 0.09 0.13 -0.55 8.46 8.14 3dahA1 ARG 105 HA 0.01 0.10 0.36 -0.75 4.34 4.06 3dahA1 ARG 105 HB2 0.01 -0.02 0.16 -0.04 1.90 2.02 3dahA1 ARG 105 HB3 0.01 -0.05 0.10 -0.04 1.80 1.82 3dahA1 ARG 105 HG2 0.01 0.03 -0.11 -0.04 1.67 1.56 3dahA1 ARG 105 HG3 0.01 0.02 0.06 -0.04 1.67 1.72 3dahA1 ARG 105 HD2 0.01 -0.00 0.03 -0.04 3.22 3.21 3dahA1 ARG 105 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 3dahA1 SER 106 H 0.01 0.03 -0.22 -0.55 8.46 7.74 3dahA1 SER 106 HA 0.01 0.28 0.96 -0.75 4.49 4.99 3dahA1 SER 106 HB2 0.01 -0.04 0.10 -0.04 3.95 3.98 3dahA1 SER 106 HB3 0.01 0.01 0.17 -0.04 3.93 4.08 3dahA1 ALA 107 H 0.01 0.57 -0.26 -0.55 8.40 8.17 3dahA1 ALA 107 HA 0.01 0.13 0.88 -0.75 4.34 4.60 3dahA1 ALA 107 HB3 0.01 -0.00 -0.08 -0.04 1.41 1.30 3dahA1 ARG 108 H 0.00 0.18 0.03 -0.55 8.46 8.12 3dahA1 ARG 108 HA -0.00 0.17 0.75 -0.75 4.34 4.50 3dahA1 ARG 108 HB2 -0.00 -0.02 0.20 -0.04 1.90 2.04 3dahA1 ARG 108 HB3 -0.00 0.02 0.11 -0.04 1.80 1.89 3dahA1 ARG 108 HG2 -0.00 0.06 -0.03 -0.04 1.67 1.66 3dahA1 ARG 108 HG3 0.00 -0.02 -0.04 -0.04 1.67 1.57 3dahA1 ARG 108 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.19 3dahA1 ARG 108 HD3 -0.00 0.01 0.00 -0.04 3.22 3.19 3dahA1 VAL 109 H -0.00 0.38 -0.03 -0.55 8.24 8.04 3dahA1 VAL 109 HA -0.00 0.18 0.87 -0.75 4.13 4.42 3dahA1 VAL 109 HB 0.01 -0.05 0.14 -0.04 2.12 2.18 3dahA1 VAL 109 HG13 0.01 -0.03 -0.19 -0.04 0.97 0.73 3dahA1 VAL 109 HG23 0.01 0.05 -0.05 -0.04 0.95 0.92 3dahA1 ALA 110 H -0.01 0.08 0.15 -0.55 8.40 8.08 3dahA1 ALA 110 HA -0.04 0.19 0.71 -0.75 4.34 4.44 3dahA1 ALA 110 HB3 -0.04 0.00 0.03 -0.04 1.41 1.36 3dahA1 ILE 111 H -0.08 0.23 0.01 -0.55 8.25 7.86 3dahA1 ILE 111 HA -0.02 0.18 0.66 -0.75 4.18 4.25 3dahA1 ILE 111 HB -0.20 0.02 0.13 -0.04 1.89 1.79 3dahA1 ILE 111 HG12 -0.02 -0.05 -0.39 -0.04 1.49 0.98 3dahA1 ILE 111 HG13 -0.06 0.03 -0.26 -0.04 1.21 0.87 3dahA1 ILE 111 HG23 -0.25 -0.06 -0.16 -0.04 0.93 0.42 3dahA1 ILE 111 HD13 -0.07 0.03 -0.08 -0.04 0.88 0.72 3dahA1 SER 112 H 0.00 0.30 -0.16 -0.55 8.46 8.06 3dahA1 SER 112 HA -0.14 0.02 0.26 -0.75 4.49 3.88 3dahA1 SER 112 HB2 0.12 0.05 0.15 -0.04 3.95 4.23 3dahA1 SER 112 HB3 -0.41 -0.01 0.07 -0.04 3.93 3.54 3dahA1 ALA 113 H 0.11 0.60 -0.01 -0.55 8.40 8.56 3dahA1 ALA 113 HA 0.31 0.02 0.31 -0.75 4.34 4.22 3dahA1 ALA 113 HB3 0.39 0.05 -0.03 -0.04 1.41 1.78 3dahA1 LYS 114 H -0.16 0.31 -0.44 -0.55 8.42 7.58 3dahA1 LYS 114 HA -0.25 0.12 0.59 -0.75 4.32 4.03 3dahA1 LYS 114 HB2 -1.24 -0.00 0.04 -0.04 1.87 0.62 3dahA1 LYS 114 HB3 -0.42 0.15 0.16 -0.04 1.79 1.64 3dahA1 LYS 114 HG2 -0.39 -0.00 -0.00 -0.04 1.46 1.03 3dahA1 LYS 114 HG3 -0.25 -0.02 -0.21 -0.04 1.46 0.94 3dahA1 LYS 114 HD2 -0.25 -0.07 0.13 -0.04 1.69 1.46 3dahA1 LYS 114 HD3 -0.42 0.01 0.09 -0.04 1.68 1.32 3dahA1 LYS 114 HE2 -0.15 -0.01 0.01 -0.04 2.99 2.79 3dahA1 LYS 114 HE3 -0.14 -0.07 -0.02 -0.04 2.99 2.72 3dahA1 VAL 115 H -0.15 0.32 0.07 -0.55 8.24 7.93 3dahA1 VAL 115 HA -0.12 0.07 0.47 -0.75 4.13 3.79 3dahA1 VAL 115 HB -0.17 0.05 0.15 -0.04 2.12 2.11 3dahA1 VAL 115 HG13 -0.12 0.00 -0.10 -0.04 0.97 0.72 3dahA1 VAL 115 HG23 -0.12 0.02 0.00 -0.04 0.95 0.81 3dahA1 VAL 116 H -0.10 0.58 -0.20 -0.55 8.24 7.98 3dahA1 VAL 116 HA -0.06 -0.01 0.41 -0.75 4.13 3.71 3dahA1 VAL 116 HB 0.10 0.14 0.04 -0.04 2.12 2.36 3dahA1 VAL 116 HG13 -0.13 -0.01 -0.10 -0.04 0.97 0.69 3dahA1 VAL 116 HG23 -0.16 0.05 -0.02 -0.04 0.95 0.78 3dahA1 ALA 117 H -0.06 0.37 -0.19 -0.55 8.40 7.98 3dahA1 ALA 117 HA -0.35 -0.02 0.44 -0.75 4.34 3.65 3dahA1 ALA 117 HB3 -0.80 0.03 0.01 -0.04 1.41 0.61 3dahA1 ASN 118 H -0.15 0.67 -0.07 -0.55 8.53 8.44 3dahA1 ASN 118 HA -0.06 0.03 0.45 -0.75 4.76 4.42 3dahA1 ASN 118 HB2 -0.09 0.10 0.20 -0.04 2.88 3.06 3dahA1 ASN 118 HB3 -0.06 -0.05 -0.01 -0.04 2.79 2.63 3dahA1 ASN 118 HD21 -0.09 -0.02 -0.03 -0.04 7.03 6.85 3dahA1 ASN 118 HD22 -0.09 -0.06 -0.01 -0.04 7.74 7.53 3dahA1 MET 119 H -0.05 0.65 -0.04 -0.55 8.47 8.48 3dahA1 MET 119 HA -0.02 0.01 0.41 -0.75 4.52 4.17 3dahA1 MET 119 HB2 -0.02 0.06 0.19 -0.04 2.15 2.33 3dahA1 MET 119 HB3 -0.01 -0.04 -0.05 -0.04 2.03 1.88 3dahA1 MET 119 HG2 -0.04 -0.02 0.00 -0.04 2.63 2.53 3dahA1 MET 119 HG3 -0.06 0.12 0.01 -0.04 2.56 2.59 3dahA1 MET 119 HE3 -0.03 -0.00 -0.07 -0.04 2.10 1.96 3dahA1 LEU 120 H 0.05 0.64 -0.09 -0.55 8.37 8.42 3dahA1 LEU 120 HA 0.06 -0.03 0.35 -0.75 4.35 3.98 3dahA1 LEU 120 HB2 0.24 0.22 0.19 -0.04 1.64 2.25 3dahA1 LEU 120 HB3 0.24 0.01 -0.06 -0.04 1.64 1.79 3dahA1 LEU 120 HG 0.16 -0.03 -0.02 -0.04 1.64 1.70 3dahA1 LEU 120 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 3dahA1 LEU 120 HD23 0.35 0.01 -0.08 -0.04 0.89 1.13 3dahA1 GLU 121 H 0.09 0.49 -0.17 -0.55 8.60 8.46 3dahA1 GLU 121 HA 0.08 0.17 0.47 -0.75 4.29 4.25 3dahA1 GLU 121 HB2 0.04 0.09 0.18 -0.04 2.09 2.36 3dahA1 GLU 121 HB3 0.05 -0.01 0.00 -0.04 1.99 1.99 3dahA1 GLU 121 HG2 0.14 0.08 0.02 -0.04 2.34 2.54 3dahA1 GLU 121 HG3 0.26 -0.00 0.04 -0.04 2.34 2.60 3dahA1 ILE 122 H 0.02 0.56 -0.06 -0.55 8.25 8.22 3dahA1 ILE 122 HA 0.01 0.05 0.49 -0.75 4.18 3.98 3dahA1 ILE 122 HB -0.01 0.07 0.12 -0.04 1.89 2.03 3dahA1 ILE 122 HG12 -0.01 -0.07 0.01 -0.04 1.49 1.37 3dahA1 ILE 122 HG13 -0.00 0.00 0.05 -0.04 1.21 1.21 3dahA1 ILE 122 HG23 -0.01 0.04 -0.03 -0.04 0.93 0.89 3dahA1 ILE 122 HD13 -0.00 -0.00 0.03 -0.04 0.88 0.87 3dahA1 ALA 123 H 0.02 0.39 -0.28 -0.55 8.40 7.98 3dahA1 ALA 123 HA 0.00 0.01 0.50 -0.75 4.34 4.10 3dahA1 ALA 123 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 3dahA1 GLY 124 H 0.02 0.24 -0.34 -0.55 8.43 7.80 3dahA1 GLY 124 HA2 0.00 0.07 0.20 -0.51 4.01 3.77 3dahA1 GLY 124 HA3 -0.00 0.13 0.76 -0.51 4.01 4.38 3dahA1 VAL 125 H 0.02 0.39 0.15 -0.55 8.24 8.25 3dahA1 VAL 125 HA -0.02 0.03 0.47 -0.75 4.13 3.86 3dahA1 VAL 125 HB 0.06 -0.00 -0.14 -0.04 2.12 1.99 3dahA1 VAL 125 HG13 -0.03 -0.04 -0.13 -0.04 0.97 0.73 3dahA1 VAL 125 HG23 0.02 -0.00 -0.05 -0.04 0.95 0.88 3dahA1 GLU 126 H -0.06 0.39 0.35 -0.55 8.60 8.73 3dahA1 GLU 126 HA -0.02 0.17 0.84 -0.75 4.29 4.52 3dahA1 GLU 126 HB2 -0.07 0.14 0.24 -0.04 2.09 2.37 3dahA1 GLU 126 HB3 -0.05 -0.05 0.10 -0.04 1.99 1.95 3dahA1 GLU 126 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 3dahA1 GLU 126 HG3 -0.02 0.16 -0.14 -0.04 2.34 2.30 3dahA1 ARG 127 H -0.12 0.11 0.27 -0.55 8.46 8.18 3dahA1 ARG 127 HA -0.13 0.27 0.77 -0.75 4.34 4.50 3dahA1 ARG 127 HB2 -0.24 -0.11 -0.04 -0.04 1.90 1.47 3dahA1 ARG 127 HB3 -0.16 0.01 -0.04 -0.04 1.80 1.58 3dahA1 ARG 127 HG2 -0.09 0.23 -0.17 -0.04 1.67 1.60 3dahA1 ARG 127 HG3 -0.13 -0.06 -0.38 -0.04 1.67 1.07 3dahA1 ARG 127 HD2 -0.10 -0.02 -0.08 -0.04 3.22 2.98 3dahA1 ARG 127 HD3 -0.07 0.03 -0.09 -0.04 3.22 3.05 3dahA1 ILE 128 H -0.22 0.69 0.28 -0.55 8.25 8.46 3dahA1 ILE 128 HA -0.16 0.28 1.01 -0.75 4.18 4.55 3dahA1 ILE 128 HB -0.49 0.00 0.15 -0.04 1.89 1.51 3dahA1 ILE 128 HG12 -0.39 -0.01 -0.31 -0.04 1.49 0.75 3dahA1 ILE 128 HG13 -1.45 -0.01 -0.10 -0.04 1.21 -0.39 3dahA1 ILE 128 HG23 -0.26 -0.03 -0.20 -0.04 0.93 0.40 3dahA1 ILE 128 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.77 3dahA1 ILE 129 H -0.07 0.65 0.34 -0.55 8.25 8.62 3dahA1 ILE 129 HA -0.05 0.25 0.85 -0.75 4.18 4.48 3dahA1 ILE 129 HB 0.08 -0.11 0.11 -0.04 1.89 1.93 3dahA1 ILE 129 HG12 0.03 0.03 -0.03 -0.04 1.49 1.47 3dahA1 ILE 129 HG13 -0.10 -0.00 -0.38 -0.04 1.21 0.69 3dahA1 ILE 129 HG23 0.15 -0.01 -0.14 -0.04 0.93 0.89 3dahA1 ILE 129 HD13 -0.02 0.00 -0.17 -0.04 0.88 0.65 3dahA1 THR 130 H -0.04 0.75 0.31 -0.55 8.28 8.75 3dahA1 THR 130 HA 0.07 0.21 0.52 -0.75 4.39 4.44 3dahA1 THR 130 HB -0.02 0.01 -0.26 -0.04 4.32 4.00 3dahA1 THR 130 HG23 -0.11 -0.04 -0.23 -0.04 1.22 0.79 3dahA1 MET 131 H 0.12 0.59 0.26 -0.55 8.47 8.89 3dahA1 MET 131 HA -0.01 0.29 1.09 -0.75 4.52 5.13 3dahA1 MET 131 HB2 0.11 -0.05 -0.12 -0.04 2.15 2.05 3dahA1 MET 131 HB3 0.29 0.07 0.10 -0.04 2.03 2.46 3dahA1 MET 131 HG2 0.02 -0.06 -0.17 -0.04 2.63 2.38 3dahA1 MET 131 HG3 0.02 0.09 -0.20 -0.04 2.56 2.43 3dahA1 MET 131 HE3 0.07 -0.00 -0.11 -0.04 2.10 2.02 3dahA1 ASP 132 H -0.11 0.60 0.24 -0.55 8.40 8.59 3dahA1 ASP 132 HA 0.03 0.05 0.31 -0.75 4.63 4.27 3dahA1 ASP 132 HB2 0.12 0.09 -0.02 -0.04 2.71 2.85 3dahA1 ASP 132 HB3 0.15 -0.03 0.23 -0.04 2.70 3.00 3dahA1 LEU 133 H -0.04 0.06 -0.26 -0.55 8.37 7.58 3dahA1 LEU 133 HA 0.03 0.02 0.39 -0.75 4.35 4.04 3dahA1 LEU 133 HB2 -0.09 0.04 -0.07 -0.04 1.64 1.47 3dahA1 LEU 133 HB3 -0.07 -0.00 -0.08 -0.04 1.64 1.45 3dahA1 LEU 133 HG -0.09 -0.09 -0.23 -0.04 1.64 1.19 3dahA1 LEU 133 HD13 -0.25 -0.00 -0.01 -0.04 0.93 0.63 3dahA1 LEU 133 HD23 -0.17 -0.00 -0.11 -0.04 0.89 0.56 3dahA1 HIS 134 H 0.14 0.09 0.15 -0.55 8.41 8.25 3dahA1 HIS 134 HA 0.07 0.08 0.18 -0.75 4.63 4.21 3dahA1 HIS 134 HB2 0.07 -0.01 0.08 -0.04 3.26 3.36 3dahA1 HIS 134 HB3 0.04 0.02 0.01 -0.04 3.20 3.23 3dahA1 HIS 134 HD2 0.06 0.13 -0.19 -0.04 6.97 6.92 3dahA1 HIS 134 HE1 0.06 -0.05 0.03 -0.04 7.75 7.75 3dahA1 ALA 135 H 0.01 0.14 -0.16 -0.55 8.40 7.85 3dahA1 ALA 135 HA -0.11 0.17 0.74 -0.75 4.34 4.39 3dahA1 ALA 135 HB3 -0.03 0.02 0.02 -0.04 1.41 1.39 3dahA1 ASP 136 H -0.06 0.24 0.07 -0.55 8.40 8.11 3dahA1 ASP 136 HA -0.07 0.08 0.35 -0.75 4.63 4.24 3dahA1 ASP 136 HB2 -0.04 0.00 0.08 -0.04 2.71 2.71 3dahA1 ASP 136 HB3 -0.03 0.08 0.03 -0.04 2.70 2.73 3dahA1 GLN 137 H -0.12 0.04 -0.35 -0.55 8.47 7.50 3dahA1 GLN 137 HA -0.15 0.13 0.36 -0.75 4.36 3.95 3dahA1 GLN 137 HB2 -0.14 -0.03 -0.02 -0.04 2.15 1.92 3dahA1 GLN 137 HB3 -0.15 0.09 0.02 -0.04 2.02 1.94 3dahA1 GLN 137 HG2 -0.02 0.07 0.01 -0.04 2.40 2.41 3dahA1 GLN 137 HG3 -0.05 0.05 0.00 -0.04 2.39 2.35 3dahA1 GLN 137 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 3dahA1 GLN 137 HE22 -0.02 0.07 -0.00 -0.04 7.69 7.70 3dahA1 ILE 138 H -0.31 0.37 -0.40 -0.55 8.25 7.37 3dahA1 ILE 138 HA -1.49 0.08 0.39 -0.75 4.18 2.40 3dahA1 ILE 138 HB -0.25 0.05 0.05 -0.04 1.89 1.70 3dahA1 ILE 138 HG12 -0.10 0.01 -0.01 -0.04 1.49 1.35 3dahA1 ILE 138 HG13 -0.24 -0.06 0.03 -0.04 1.21 0.90 3dahA1 ILE 138 HG23 -0.19 0.00 -0.12 -0.04 0.93 0.58 3dahA1 ILE 138 HD13 0.02 -0.00 0.06 -0.04 0.88 0.92 3dahA1 GLN 139 H -0.18 0.28 -0.23 -0.55 8.47 7.80 3dahA1 GLN 139 HA 0.02 0.02 0.43 -0.75 4.36 4.08 3dahA1 GLN 139 HB2 -0.07 0.13 0.11 -0.04 2.15 2.27 3dahA1 GLN 139 HB3 -0.04 0.05 0.03 -0.04 2.02 2.02 3dahA1 GLN 139 HG2 -0.11 -0.06 0.01 -0.04 2.40 2.21 3dahA1 GLN 139 HG3 -0.10 -0.03 0.09 -0.04 2.39 2.31 3dahA1 GLN 139 HE21 -0.04 0.02 0.06 -0.04 6.97 6.96 3dahA1 GLN 139 HE22 -0.07 -0.09 0.03 -0.04 7.69 7.53 3dahA1 GLY 140 H -0.16 0.25 -0.40 -0.55 8.43 7.57 3dahA1 GLY 140 HA2 0.04 0.15 0.47 -0.51 4.01 4.16 3dahA1 GLY 140 HA3 -0.00 -0.03 0.30 -0.51 4.01 3.76 3dahA1 PHE 141 H -0.02 0.56 -0.38 -0.55 8.34 7.94 3dahA1 PHE 141 HA -0.08 0.07 0.68 -0.75 4.62 4.54 3dahA1 PHE 141 HB2 -0.23 0.16 0.09 -0.04 3.15 3.14 3dahA1 PHE 141 HB3 -0.25 -0.11 0.08 -0.04 3.06 2.75 3dahA1 PHE 141 HD2 -0.05 0.07 -0.28 -0.04 7.28 6.98 3dahA1 PHE 141 HE2 0.00 -0.05 -0.08 -0.04 7.38 7.22 3dahA1 PHE 141 HZ 0.01 0.20 -0.01 -0.04 7.32 7.48 3dahA1 PHE 142 H 0.25 0.32 -0.16 -0.55 8.34 8.20 3dahA1 PHE 142 HA 0.05 0.07 0.72 -0.75 4.62 4.71 3dahA1 PHE 142 HB2 -0.01 0.21 0.13 -0.04 3.15 3.44 3dahA1 PHE 142 HB3 0.00 -0.12 0.04 -0.04 3.06 2.94 3dahA1 PHE 142 HD2 -0.02 0.07 -0.02 -0.04 7.28 7.27 3dahA1 PHE 142 HE2 -0.10 -0.04 -0.07 -0.04 7.38 7.14 3dahA1 PHE 142 HZ 0.30 -0.05 -0.09 -0.04 7.32 7.44 3dahA1 ASP 143 H 0.15 0.13 0.09 -0.55 8.40 8.21 3dahA1 ASP 143 HA 0.08 0.22 0.78 -0.75 4.63 4.96 3dahA1 ASP 143 HB2 0.05 -0.01 0.06 -0.04 2.71 2.77 3dahA1 ASP 143 HB3 0.04 -0.00 0.17 -0.04 2.70 2.87 3dahA1 ILE 144 H 0.19 -0.02 -0.06 -0.55 8.25 7.81 3dahA1 ILE 144 HA 0.02 0.23 0.83 -0.75 4.18 4.50 3dahA1 ILE 144 HB -0.02 0.32 -0.03 -0.04 1.89 2.11 3dahA1 ILE 144 HG12 0.27 -0.15 -0.03 -0.04 1.49 1.54 3dahA1 ILE 144 HG13 -0.10 -0.01 -0.24 -0.04 1.21 0.83 3dahA1 ILE 144 HG23 0.05 0.02 -0.02 -0.04 0.93 0.93 3dahA1 ILE 144 HD13 -0.01 0.02 -0.40 -0.04 0.88 0.45 3dahA1 PRO 145 HA -0.05 0.03 0.53 -0.51 4.44 4.44 3dahA1 PRO 145 HB2 -0.07 -0.02 -0.03 -0.04 2.28 2.12 3dahA1 PRO 145 HB3 -0.04 0.02 0.10 -0.04 2.02 2.07 3dahA1 PRO 145 HG2 -0.07 0.04 0.23 -0.04 2.03 2.19 3dahA1 PRO 145 HG3 -0.04 0.05 0.12 -0.04 2.03 2.11 3dahA1 PRO 145 HD2 -0.03 0.29 0.35 -0.04 3.68 4.25 3dahA1 PRO 145 HD3 -0.02 0.12 0.15 -0.04 3.65 3.86 3dahA1 VAL 146 H -0.09 0.21 0.18 -0.55 8.24 7.99 3dahA1 VAL 146 HA -0.23 0.19 0.97 -0.75 4.13 4.31 3dahA1 VAL 146 HB -0.13 -0.04 0.14 -0.04 2.12 2.05 3dahA1 VAL 146 HG13 -0.25 -0.05 -0.24 -0.04 0.97 0.39 3dahA1 VAL 146 HG23 -0.36 0.07 -0.12 -0.04 0.95 0.50 3dahA1 ASP 147 H -0.12 0.83 0.24 -0.55 8.40 8.80 3dahA1 ASP 147 HA -0.07 0.15 1.02 -0.75 4.63 4.98 3dahA1 ASP 147 HB2 -0.04 0.06 0.20 -0.04 2.71 2.89 3dahA1 ASP 147 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.60 3dahA1 ASN 148 H -0.10 0.25 0.05 -0.55 8.53 8.18 3dahA1 ASN 148 HA -0.14 0.23 0.82 -0.75 4.76 4.92 3dahA1 ASN 148 HB2 -0.14 -0.00 -0.03 -0.04 2.88 2.67 3dahA1 ASN 148 HB3 -0.17 0.05 0.14 -0.04 2.79 2.78 3dahA1 ASN 148 HD21 -0.13 -0.02 -0.07 -0.04 7.03 6.77 3dahA1 ASN 148 HD22 -0.11 0.07 -0.04 -0.04 7.74 7.62 3dahA1 ILE 149 H -0.13 0.73 0.37 -0.55 8.25 8.67 3dahA1 ILE 149 HA -0.20 0.21 0.83 -0.75 4.18 4.26 3dahA1 ILE 149 HB -0.00 0.03 0.02 -0.04 1.89 1.90 3dahA1 ILE 149 HG12 -0.00 0.23 0.03 -0.04 1.49 1.70 3dahA1 ILE 149 HG13 -0.01 -0.16 -0.14 -0.04 1.21 0.85 3dahA1 ILE 149 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 3dahA1 ILE 149 HD13 0.06 -0.00 -0.17 -0.04 0.88 0.72 3dahA1 TYR 150 H 0.08 0.29 0.19 -0.55 8.29 8.29 3dahA1 TYR 150 HA 0.02 0.06 0.92 -0.75 4.56 4.80 3dahA1 TYR 150 HB2 0.01 0.13 0.13 -0.04 3.06 3.28 3dahA1 TYR 150 HB3 0.01 -0.12 0.10 -0.04 2.98 2.93 3dahA1 TYR 150 HD2 0.01 0.01 0.03 -0.04 7.15 7.16 3dahA1 TYR 150 HE2 0.00 0.03 -0.01 -0.04 6.85 6.83 3dahA1 ALA 151 H 0.11 0.17 0.16 -0.55 8.40 8.29 3dahA1 ALA 151 HA 0.04 0.19 0.73 -0.75 4.34 4.55 3dahA1 ALA 151 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 3dahA1 THR 152 H 0.11 0.05 -0.27 -0.55 8.28 7.62 3dahA1 THR 152 HA 0.02 0.02 0.34 -0.75 4.39 4.02 3dahA1 THR 152 HB -0.02 0.08 -0.03 -0.04 4.32 4.31 3dahA1 THR 152 HG23 -0.00 -0.01 -0.00 -0.04 1.22 1.17 3dahA1 PRO 153 HA -0.00 0.11 0.37 -0.51 4.44 4.42 3dahA1 PRO 153 HB2 0.02 -0.01 -0.02 -0.04 2.28 2.22 3dahA1 PRO 153 HB3 0.01 0.09 0.03 -0.04 2.02 2.10 3dahA1 PRO 153 HG2 0.04 0.08 0.03 -0.04 2.03 2.15 3dahA1 PRO 153 HG3 0.02 0.11 0.02 -0.04 2.03 2.14 3dahA1 PRO 153 HD2 0.06 0.15 -0.24 -0.04 3.68 3.60 3dahA1 PRO 153 HD3 0.06 0.06 -0.02 -0.04 3.65 3.70 3dahA1 ILE 154 H 0.02 0.19 -0.25 -0.55 8.25 7.66 3dahA1 ILE 154 HA 0.01 0.14 0.58 -0.75 4.18 4.16 3dahA1 ILE 154 HB 0.02 0.03 0.02 -0.04 1.89 1.92 3dahA1 ILE 154 HG12 0.02 0.01 0.12 -0.04 1.49 1.61 3dahA1 ILE 154 HG13 0.03 0.03 -0.06 -0.04 1.21 1.17 3dahA1 ILE 154 HG23 0.01 0.00 -0.00 -0.04 0.93 0.90 3dahA1 ILE 154 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 3dahA1 LEU 155 H 0.03 0.44 -0.09 -0.55 8.37 8.21 3dahA1 LEU 155 HA 0.17 0.09 0.49 -0.75 4.35 4.35 3dahA1 LEU 155 HB2 0.02 0.01 0.05 -0.04 1.64 1.67 3dahA1 LEU 155 HB3 0.10 0.01 -0.08 -0.04 1.64 1.63 3dahA1 LEU 155 HG 0.06 0.14 -0.12 -0.04 1.64 1.68 3dahA1 LEU 155 HD13 0.10 -0.04 -0.26 -0.04 0.93 0.69 3dahA1 LEU 155 HD23 0.15 0.01 -0.24 -0.04 0.89 0.76 3dahA1 LEU 156 H -0.04 0.82 0.06 -0.55 8.37 8.66 3dahA1 LEU 156 HA -0.16 0.02 0.42 -0.75 4.35 3.88 3dahA1 LEU 156 HB2 -0.05 0.19 0.06 -0.04 1.64 1.80 3dahA1 LEU 156 HB3 -0.06 0.04 -0.12 -0.04 1.64 1.47 3dahA1 LEU 156 HG -0.08 0.05 -0.04 -0.04 1.64 1.53 3dahA1 LEU 156 HD13 -0.12 -0.02 -0.09 -0.04 0.93 0.66 3dahA1 LEU 156 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.71 3dahA1 GLY 157 H -0.02 0.43 -0.30 -0.55 8.43 8.00 3dahA1 GLY 157 HA2 -0.03 0.03 0.44 -0.51 4.01 3.95 3dahA1 GLY 157 HA3 -0.01 0.08 0.28 -0.51 4.01 3.85 3dahA1 ASP 158 H 0.02 0.36 -0.30 -0.55 8.40 7.92 3dahA1 ASP 158 HA 0.00 0.04 0.35 -0.75 4.63 4.27 3dahA1 ASP 158 HB2 0.08 -0.02 0.09 -0.04 2.71 2.82 3dahA1 ASP 158 HB3 0.22 0.11 0.09 -0.04 2.70 3.08 3dahA1 LEU 159 H -0.10 0.38 -0.22 -0.55 8.37 7.87 3dahA1 LEU 159 HA -0.04 0.04 0.31 -0.75 4.35 3.91 3dahA1 LEU 159 HB2 -0.39 0.09 0.10 -0.04 1.64 1.40 3dahA1 LEU 159 HB3 -0.17 0.05 -0.01 -0.04 1.64 1.47 3dahA1 LEU 159 HG -0.80 -0.04 -0.11 -0.04 1.64 0.65 3dahA1 LEU 159 HD13 -0.16 -0.01 -0.13 -0.04 0.93 0.58 3dahA1 LEU 159 HD23 0.09 0.00 -0.10 -0.04 0.89 0.85 3dahA1 ARG 160 H -0.09 0.61 -0.10 -0.55 8.46 8.33 3dahA1 ARG 160 HA -0.08 0.02 0.47 -0.75 4.34 3.99 3dahA1 ARG 160 HB2 -0.06 0.12 0.10 -0.04 1.90 2.03 3dahA1 ARG 160 HB3 -0.05 -0.04 0.03 -0.04 1.80 1.69 3dahA1 ARG 160 HG2 -0.05 -0.02 0.02 -0.04 1.67 1.58 3dahA1 ARG 160 HG3 -0.06 0.09 0.05 -0.04 1.67 1.71 3dahA1 ARG 160 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 3dahA1 ARG 160 HD3 -0.04 0.00 -0.01 -0.04 3.22 3.14 3dahA1 LYS 161 H -0.07 0.33 -0.41 -0.55 8.42 7.72 3dahA1 LYS 161 HA -0.07 -0.01 0.35 -0.75 4.32 3.84 3dahA1 LYS 161 HB2 -0.04 0.13 0.12 -0.04 1.87 2.04 3dahA1 LYS 161 HB3 -0.06 0.14 0.06 -0.04 1.79 1.88 3dahA1 LYS 161 HG2 -0.06 0.00 0.06 -0.04 1.46 1.43 3dahA1 LYS 161 HG3 -0.04 -0.04 0.07 -0.04 1.46 1.40 3dahA1 LYS 161 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.61 3dahA1 LYS 161 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.57 3dahA1 LYS 161 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 3dahA1 LYS 161 HE3 -0.02 0.04 -0.10 -0.04 2.99 2.87 3dahA1 GLN 162 H -0.23 0.31 -0.64 -0.55 8.47 7.37 3dahA1 GLN 162 HA -0.22 0.22 0.96 -0.75 4.36 4.57 3dahA1 GLN 162 HB2 -0.67 -0.03 0.11 -0.04 2.15 1.51 3dahA1 GLN 162 HB3 -0.26 -0.02 -0.05 -0.04 2.02 1.65 3dahA1 GLN 162 HG2 -0.31 0.19 -0.00 -0.04 2.40 2.23 3dahA1 GLN 162 HG3 -1.02 -0.06 -0.06 -0.04 2.39 1.20 3dahA1 GLN 162 HE21 -0.04 -0.08 -0.09 -0.04 6.97 6.72 3dahA1 GLN 162 HE22 -0.11 0.00 -0.19 -0.04 7.69 7.36 3dahA1 ASN 163 H -0.18 0.40 -0.16 -0.55 8.53 8.05 3dahA1 ASN 163 HA -0.10 0.00 0.38 -0.75 4.76 4.29 3dahA1 ASN 163 HB2 -0.10 -0.01 -0.16 -0.04 2.88 2.57 3dahA1 ASN 163 HB3 -0.07 -0.01 0.07 -0.04 2.79 2.74 3dahA1 ASN 163 HD21 -0.04 -0.05 0.01 -0.04 7.03 6.91 3dahA1 ASN 163 HD22 -0.05 0.00 -0.02 -0.04 7.74 7.63 3dahA1 TYR 164 H -0.10 0.03 -0.05 -0.55 8.29 7.62 3dahA1 TYR 164 HA -0.02 0.18 0.62 -0.75 4.56 4.59 3dahA1 TYR 164 HB2 -0.04 -0.10 0.01 -0.04 3.06 2.89 3dahA1 TYR 164 HB3 0.02 0.05 -0.08 -0.04 2.98 2.93 3dahA1 TYR 164 HD2 -0.09 -0.01 -0.04 -0.04 7.15 6.97 3dahA1 TYR 164 HE2 -0.29 -0.05 -0.07 -0.04 6.85 6.40 3dahA1 PRO 165 HA 0.06 0.02 0.62 -0.51 4.44 4.63 3dahA1 PRO 165 HB2 0.06 0.02 0.01 -0.04 2.28 2.32 3dahA1 PRO 165 HB3 0.05 0.02 0.12 -0.04 2.02 2.17 3dahA1 PRO 165 HG2 0.10 0.01 0.12 -0.04 2.03 2.22 3dahA1 PRO 165 HG3 0.09 0.03 0.10 -0.04 2.03 2.21 3dahA1 PRO 165 HD2 0.28 0.05 0.23 -0.04 3.68 4.20 3dahA1 PRO 165 HD3 0.14 0.26 0.26 -0.04 3.65 4.27 3dahA1 ASP 166 H 0.04 0.13 0.19 -0.55 8.40 8.21 3dahA1 ASP 166 HA 0.03 0.02 0.36 -0.75 4.63 4.29 3dahA1 ASP 166 HB2 0.03 0.07 0.07 -0.04 2.71 2.85 3dahA1 ASP 166 HB3 0.02 -0.00 0.11 -0.04 2.70 2.80 3dahA1 LEU 167 H 0.04 0.08 -0.02 -0.55 8.37 7.92 3dahA1 LEU 167 HA 0.05 0.20 0.31 -0.75 4.35 4.16 3dahA1 LEU 167 HB2 0.07 0.09 -0.01 -0.04 1.64 1.75 3dahA1 LEU 167 HB3 0.03 -0.01 0.03 -0.04 1.64 1.65 3dahA1 LEU 167 HG 0.04 -0.05 -0.19 -0.04 1.64 1.39 3dahA1 LEU 167 HD13 0.11 0.01 -0.13 -0.04 0.93 0.88 3dahA1 LEU 167 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.75 3dahA1 LEU 168 H 0.03 0.59 0.30 -0.55 8.37 8.75 3dahA1 LEU 168 HA 0.01 0.05 0.69 -0.75 4.35 4.35 3dahA1 LEU 168 HB2 0.02 0.08 -0.22 -0.04 1.64 1.47 3dahA1 LEU 168 HB3 0.02 -0.03 -0.06 -0.04 1.64 1.52 3dahA1 LEU 168 HG 0.01 -0.09 -0.19 -0.04 1.64 1.34 3dahA1 LEU 168 HD13 0.01 0.01 -0.14 -0.04 0.93 0.77 3dahA1 LEU 168 HD23 0.01 0.03 -0.54 -0.04 0.89 0.35 3dahA1 VAL 169 H 0.01 0.31 0.08 -0.55 8.24 8.08 3dahA1 VAL 169 HA 0.02 0.14 0.72 -0.75 4.13 4.26 3dahA1 VAL 169 HB 0.00 0.14 0.20 -0.04 2.12 2.42 3dahA1 VAL 169 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.82 3dahA1 VAL 169 HG23 -0.00 -0.02 -0.13 -0.04 0.95 0.75 3dahA1 VAL 170 H 0.03 0.61 0.39 -0.55 8.24 8.72 3dahA1 VAL 170 HA 0.01 0.06 0.97 -0.75 4.13 4.42 3dahA1 VAL 170 HB 0.02 -0.04 -0.06 -0.04 2.12 2.01 3dahA1 VAL 170 HG13 0.01 -0.03 -0.36 -0.04 0.97 0.55 3dahA1 VAL 170 HG23 0.01 0.05 -0.26 -0.04 0.95 0.72 3dahA1 SER 171 H 0.01 0.54 0.26 -0.55 8.46 8.72 3dahA1 SER 171 HA 0.02 0.09 0.90 -0.75 4.49 4.74 3dahA1 SER 171 HB2 0.01 -0.05 0.10 -0.04 3.95 3.97 3dahA1 SER 171 HB3 0.01 0.07 0.16 -0.04 3.93 4.13 3dahA1 PRO 172 HA 0.01 0.21 0.57 -0.51 4.44 4.72 3dahA1 PRO 172 HB2 0.02 -0.06 -0.03 -0.04 2.28 2.17 3dahA1 PRO 172 HB3 0.02 0.08 0.00 -0.04 2.02 2.09 3dahA1 PRO 172 HG2 0.03 -0.19 0.13 -0.04 2.03 1.96 3dahA1 PRO 172 HG3 0.03 0.05 0.04 -0.04 2.03 2.10 3dahA1 PRO 172 HD2 0.03 0.04 0.23 -0.04 3.68 3.93 3dahA1 PRO 172 HD3 0.03 0.36 0.19 -0.04 3.65 4.19 3dahA1 ASP 173 H 0.03 0.04 0.06 -0.55 8.40 7.98 3dahA1 ASP 173 HA 0.02 0.17 0.57 -0.75 4.63 4.64 3dahA1 ASP 173 HB2 0.03 -0.07 0.12 -0.04 2.71 2.75 3dahA1 ASP 173 HB3 0.03 0.03 0.10 -0.04 2.70 2.82 3dahA1 VAL 174 H 0.02 0.15 0.15 -0.55 8.24 8.01 3dahA1 VAL 174 HA 0.01 0.20 0.42 -0.75 4.13 4.01 3dahA1 VAL 174 HB 0.01 0.03 0.05 -0.04 2.12 2.17 3dahA1 VAL 174 HG13 0.01 0.04 0.04 -0.04 0.97 1.02 3dahA1 VAL 174 HG23 0.01 -0.01 0.06 -0.04 0.95 0.98 3dahA1 GLY 175 H 0.02 -0.02 -0.24 -0.55 8.43 7.64 3dahA1 GLY 175 HA2 0.01 0.12 0.35 -0.51 4.01 3.98 3dahA1 GLY 175 HA3 0.02 -0.01 0.30 -0.51 4.01 3.81 3dahA1 GLY 176 H 0.02 0.10 -0.12 -0.55 8.43 7.88 3dahA1 GLY 176 HA2 0.00 0.09 0.53 -0.51 4.01 4.13 3dahA1 GLY 176 HA3 0.01 0.03 0.36 -0.51 4.01 3.91 3dahA1 VAL 177 H 0.01 0.44 -0.58 -0.55 8.24 7.56 3dahA1 VAL 177 HA 0.01 0.11 0.51 -0.75 4.13 4.00 3dahA1 VAL 177 HB 0.00 0.05 0.06 -0.04 2.12 2.18 3dahA1 VAL 177 HG13 0.00 0.01 -0.05 -0.04 0.97 0.88 3dahA1 VAL 177 HG23 0.01 0.02 -0.04 -0.04 0.95 0.90 3dahA1 VAL 178 H -0.00 0.18 -0.06 -0.55 8.24 7.81 3dahA1 VAL 178 HA -0.01 0.14 0.43 -0.75 4.13 3.94 3dahA1 VAL 178 HB -0.01 -0.07 0.12 -0.04 2.12 2.12 3dahA1 VAL 178 HG13 -0.01 0.02 -0.02 -0.04 0.97 0.92 3dahA1 VAL 178 HG23 -0.00 0.04 0.11 -0.04 0.95 1.06 3dahA1 ARG 179 H -0.01 0.10 -0.10 -0.55 8.46 7.90 3dahA1 ARG 179 HA -0.02 0.09 0.42 -0.75 4.34 4.07 3dahA1 ARG 179 HB2 -0.01 -0.03 0.09 -0.04 1.90 1.91 3dahA1 ARG 179 HB3 -0.02 0.05 -0.01 -0.04 1.80 1.78 3dahA1 ARG 179 HG2 -0.05 0.04 0.04 -0.04 1.67 1.66 3dahA1 ARG 179 HG3 -0.03 -0.00 -0.01 -0.04 1.67 1.59 3dahA1 ARG 179 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.15 3dahA1 ARG 179 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.13 3dahA1 ALA 180 H -0.00 0.24 -0.53 -0.55 8.40 7.56 3dahA1 ALA 180 HA -0.00 0.05 0.58 -0.75 4.34 4.21 3dahA1 ALA 180 HB3 0.01 0.07 0.05 -0.04 1.41 1.50 3dahA1 ARG 181 H -0.01 0.45 -0.14 -0.55 8.46 8.20 3dahA1 ARG 181 HA -0.01 0.09 0.56 -0.75 4.34 4.23 3dahA1 ARG 181 HB2 -0.00 0.07 0.16 -0.04 1.90 2.09 3dahA1 ARG 181 HB3 -0.01 0.10 0.12 -0.04 1.80 1.97 3dahA1 ARG 181 HG2 -0.01 -0.03 -0.02 -0.04 1.67 1.58 3dahA1 ARG 181 HG3 -0.00 0.01 0.06 -0.04 1.67 1.69 3dahA1 ARG 181 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 3dahA1 ARG 181 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.16 3dahA1 ALA 182 H -0.02 0.20 -0.22 -0.55 8.40 7.82 3dahA1 ALA 182 HA -0.02 0.09 0.47 -0.75 4.34 4.12 3dahA1 ALA 182 HB3 -0.04 0.02 0.07 -0.04 1.41 1.43 3dahA1 LEU 183 H -0.02 0.27 -0.39 -0.55 8.37 7.69 3dahA1 LEU 183 HA -0.03 0.05 0.51 -0.75 4.35 4.13 3dahA1 LEU 183 HB2 -0.02 0.12 0.17 -0.04 1.64 1.87 3dahA1 LEU 183 HB3 -0.02 0.10 0.05 -0.04 1.64 1.74 3dahA1 LEU 183 HG -0.03 -0.07 -0.02 -0.04 1.64 1.48 3dahA1 LEU 183 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.79 3dahA1 LEU 183 HD23 -0.05 -0.00 -0.07 -0.04 0.89 0.74 3dahA1 ALA 184 H -0.01 0.46 -0.08 -0.55 8.40 8.22 3dahA1 ALA 184 HA -0.01 -0.00 0.37 -0.75 4.34 3.94 3dahA1 ALA 184 HB3 -0.00 0.12 0.07 -0.04 1.41 1.55 3dahA1 LYS 185 H -0.01 0.49 -0.24 -0.55 8.42 8.10 3dahA1 LYS 185 HA -0.01 0.03 0.44 -0.75 4.32 4.03 3dahA1 LYS 185 HB2 -0.01 0.09 0.13 -0.04 1.87 2.04 3dahA1 LYS 185 HB3 -0.02 0.08 0.08 -0.04 1.79 1.89 3dahA1 LYS 185 HG2 -0.02 0.01 -0.14 -0.04 1.46 1.27 3dahA1 LYS 185 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 3dahA1 LYS 185 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.60 3dahA1 LYS 185 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 3dahA1 LYS 185 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 3dahA1 LYS 185 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3dahA1 GLN 186 H -0.02 0.27 -0.44 -0.55 8.47 7.72 3dahA1 GLN 186 HA -0.02 0.04 0.41 -0.75 4.36 4.03 3dahA1 GLN 186 HB2 -0.03 0.14 0.17 -0.04 2.15 2.39 3dahA1 GLN 186 HB3 -0.03 0.05 0.05 -0.04 2.02 2.04 3dahA1 GLN 186 HG2 -0.03 -0.00 0.02 -0.04 2.40 2.35 3dahA1 GLN 186 HG3 -0.03 -0.01 0.07 -0.04 2.39 2.37 3dahA1 GLN 186 HE21 -0.05 -0.06 -0.03 -0.04 6.97 6.80 3dahA1 GLN 186 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 3dahA1 LEU 187 H -0.02 0.34 -0.29 -0.55 8.37 7.85 3dahA1 LEU 187 HA -0.02 0.14 0.79 -0.75 4.35 4.50 3dahA1 LEU 187 HB2 -0.02 0.01 -0.03 -0.04 1.64 1.56 3dahA1 LEU 187 HB3 -0.02 -0.02 0.06 -0.04 1.64 1.62 3dahA1 LEU 187 HG -0.04 0.08 -0.12 -0.04 1.64 1.53 3dahA1 LEU 187 HD13 -0.04 -0.03 -0.14 -0.04 0.93 0.68 3dahA1 LEU 187 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.70 3dahA1 ASN 188 H -0.01 0.25 -0.47 -0.55 8.53 7.74 3dahA1 ASN 188 HA -0.01 0.04 0.37 -0.75 4.76 4.41 3dahA1 ASN 188 HB2 -0.01 0.02 0.06 -0.04 2.88 2.91 3dahA1 ASN 188 HB3 -0.01 0.01 0.21 -0.04 2.79 2.96 3dahA1 ASN 188 HD21 -0.01 -0.09 -0.03 -0.04 7.03 6.87 3dahA1 ASN 188 HD22 -0.01 0.08 0.06 -0.04 7.74 7.83 3dahA1 CYS 189 H -0.01 0.48 0.03 -0.55 8.50 8.46 3dahA1 CYS 189 HA 0.00 0.10 0.64 -0.75 4.58 4.57 3dahA1 CYS 189 HB2 0.01 0.20 0.18 -0.04 2.97 3.32 3dahA1 CYS 189 HB3 0.00 0.11 -0.16 -0.04 2.97 2.88 3dahA1 ASP 190 H 0.01 0.21 0.18 -0.55 8.40 8.24 3dahA1 ASP 190 HA 0.00 0.08 0.41 -0.75 4.63 4.37 3dahA1 ASP 190 HB2 0.01 0.05 0.06 -0.04 2.71 2.78 3dahA1 ASP 190 HB3 0.00 -0.02 0.17 -0.04 2.70 2.81 3dahA1 LEU 191 H 0.00 0.19 0.23 -0.55 8.37 8.25 3dahA1 LEU 191 HA 0.00 0.46 0.92 -0.75 4.35 4.98 3dahA1 LEU 191 HB2 0.00 -0.02 -0.05 -0.04 1.64 1.52 3dahA1 LEU 191 HB3 0.00 -0.05 -0.01 -0.04 1.64 1.55 3dahA1 LEU 191 HG -0.00 0.04 -0.14 -0.04 1.64 1.50 3dahA1 LEU 191 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 3dahA1 LEU 191 HD23 0.00 0.05 -0.02 -0.04 0.89 0.88 3dahA1 ALA 192 H 0.01 0.32 0.33 -0.55 8.40 8.52 3dahA1 ALA 192 HA 0.00 0.14 0.79 -0.75 4.34 4.53 3dahA1 ALA 192 HB3 0.01 0.02 0.06 -0.04 1.41 1.45 3dahA1 ILE 193 H 0.00 0.17 0.12 -0.55 8.25 7.99 3dahA1 ILE 193 HA 0.01 0.33 0.79 -0.75 4.18 4.56 3dahA1 ILE 193 HB 0.01 0.01 0.06 -0.04 1.89 1.92 3dahA1 ILE 193 HG12 0.00 0.01 0.04 -0.04 1.49 1.50 3dahA1 ILE 193 HG13 0.00 0.04 0.09 -0.04 1.21 1.31 3dahA1 ILE 193 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 3dahA1 ILE 193 HD13 0.00 -0.00 0.01 -0.04 0.88 0.85 3dahA1 GLU 214 HA -0.00 0.10 0.23 -0.75 4.29 3.87 3dahA1 GLU 214 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 3dahA1 GLU 214 HB3 0.00 -0.19 0.15 -0.04 1.99 1.92 3dahA1 GLU 214 HG2 -0.00 0.08 0.07 -0.04 2.34 2.45 3dahA1 GLU 214 HG3 -0.00 0.04 0.08 -0.04 2.34 2.42 3dahA1 GLY 215 H 0.00 0.08 0.02 -0.55 8.43 7.99 3dahA1 GLY 215 HA2 -0.00 0.24 -0.03 -0.51 4.01 3.71 3dahA1 GLY 215 HA3 0.00 -0.04 0.34 -0.51 4.01 3.80 3dahA1 ARG 216 H 0.00 0.94 0.05 -0.55 8.46 8.90 3dahA1 ARG 216 HA 0.02 0.14 0.68 -0.75 4.34 4.42 3dahA1 ARG 216 HB2 0.01 -0.02 -0.13 -0.04 1.90 1.72 3dahA1 ARG 216 HB3 0.02 0.26 0.08 -0.04 1.80 2.12 3dahA1 ARG 216 HG2 0.01 -0.09 -0.42 -0.04 1.67 1.13 3dahA1 ARG 216 HG3 0.01 -0.02 -0.15 -0.04 1.67 1.47 3dahA1 ARG 216 HD2 0.01 0.01 -0.19 -0.04 3.22 3.02 3dahA1 ARG 216 HD3 0.01 -0.07 -0.13 -0.04 3.22 2.98 3dahA1 THR 217 H 0.03 0.51 0.20 -0.55 8.28 8.47 3dahA1 THR 217 HA 0.01 0.07 0.96 -0.75 4.39 4.67 3dahA1 THR 217 HB 0.06 0.10 -0.03 -0.04 4.32 4.42 3dahA1 THR 217 HG23 -0.02 -0.04 -0.22 -0.04 1.22 0.89 3dahA1 CYS 218 H -0.00 0.78 0.31 -0.55 8.50 9.04 3dahA1 CYS 218 HA 0.03 0.32 0.87 -0.75 4.58 5.05 3dahA1 CYS 218 HB2 -0.01 -0.03 0.14 -0.04 2.97 3.02 3dahA1 CYS 218 HB3 0.01 -0.06 -0.08 -0.04 2.97 2.80 3dahA1 VAL 219 H 0.05 0.47 0.25 -0.55 8.24 8.46 3dahA1 VAL 219 HA 0.16 0.36 1.03 -0.75 4.13 4.94 3dahA1 VAL 219 HB 0.10 0.03 -0.09 -0.04 2.12 2.12 3dahA1 VAL 219 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.79 3dahA1 VAL 219 HG23 0.14 -0.02 -0.20 -0.04 0.95 0.84 3dahA1 ILE 220 H 0.13 0.64 0.41 -0.55 8.25 8.89 3dahA1 ILE 220 HA 0.06 0.26 0.98 -0.75 4.18 4.72 3dahA1 ILE 220 HB 0.07 -0.08 0.18 -0.04 1.89 2.02 3dahA1 ILE 220 HG12 0.03 0.10 -0.08 -0.04 1.49 1.51 3dahA1 ILE 220 HG13 0.04 0.04 -0.25 -0.04 1.21 1.00 3dahA1 ILE 220 HG23 0.05 -0.01 -0.05 -0.04 0.93 0.88 3dahA1 ILE 220 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.71 3dahA1 MET 221 H 0.05 0.26 0.20 -0.55 8.47 8.43 3dahA1 MET 221 HA 0.13 0.37 1.11 -0.75 4.52 5.37 3dahA1 MET 221 HB2 0.03 0.03 -0.10 -0.04 2.15 2.08 3dahA1 MET 221 HB3 0.03 -0.02 0.03 -0.04 2.03 2.03 3dahA1 MET 221 HG2 0.05 -0.05 -0.14 -0.04 2.63 2.45 3dahA1 MET 221 HG3 0.11 0.06 0.01 -0.04 2.56 2.69 3dahA1 MET 221 HE3 -0.16 0.02 -0.16 -0.04 2.10 1.75 3dahA1 ASP 222 H 0.09 0.57 0.37 -0.55 8.40 8.88 3dahA1 ASP 222 HA 0.07 0.12 0.89 -0.75 4.63 4.96 3dahA1 ASP 222 HB2 0.08 0.09 -0.14 -0.04 2.71 2.69 3dahA1 ASP 222 HB3 0.08 -0.04 -0.06 -0.04 2.70 2.64 3dahA1 ASP 223 H 0.11 0.15 0.22 -0.55 8.40 8.34 3dahA1 ASP 223 HA 0.12 0.09 0.71 -0.75 4.63 4.79 3dahA1 ASP 223 HB2 0.22 -0.07 0.19 -0.04 2.71 3.01 3dahA1 ASP 223 HB3 0.26 0.10 0.06 -0.04 2.70 3.07 3dahA1 MET 224 H 0.14 0.20 0.12 -0.55 8.47 8.38 3dahA1 MET 224 HA 0.15 0.13 0.80 -0.75 4.52 4.83 3dahA1 MET 224 HB2 0.15 0.03 0.07 -0.04 2.15 2.36 3dahA1 MET 224 HB3 0.31 0.10 -0.18 -0.04 2.03 2.23 3dahA1 MET 224 HG2 0.21 -0.04 -0.02 -0.04 2.63 2.74 3dahA1 MET 224 HG3 0.11 -0.08 -0.17 -0.04 2.56 2.39 3dahA1 MET 224 HE3 0.09 -0.01 -0.09 -0.04 2.10 2.04 3dahA1 VAL 225 H 0.05 0.68 0.30 -0.55 8.24 8.72 3dahA1 VAL 225 HA 0.04 0.07 0.70 -0.75 4.13 4.18 3dahA1 VAL 225 HB 0.01 0.04 0.08 -0.04 2.12 2.20 3dahA1 VAL 225 HG13 0.01 0.01 -0.18 -0.04 0.97 0.77 3dahA1 VAL 225 HG23 0.03 0.03 -0.25 -0.04 0.95 0.72 3dahA1 ASP 226 H 0.02 0.09 0.05 -0.55 8.40 8.01 3dahA1 ASP 226 HA -0.02 0.03 1.05 -0.75 4.63 4.94 3dahA1 ASP 226 HB2 0.00 0.07 0.06 -0.04 2.71 2.80 3dahA1 ASP 226 HB3 0.01 -0.10 0.25 -0.04 2.70 2.81 3dahA1 THR 227 H 0.00 0.12 0.18 -0.55 8.28 8.03 3dahA1 THR 227 HA -0.01 0.36 0.44 -0.75 4.39 4.43 3dahA1 THR 227 HB 0.00 0.16 0.10 -0.04 4.32 4.54 3dahA1 THR 227 HG23 -0.00 0.03 0.03 -0.04 1.22 1.24 3dahA1 ALA 228 H 0.01 -0.11 -0.26 -0.55 8.40 7.49 3dahA1 ALA 228 HA 0.01 -0.06 0.21 -0.75 4.34 3.75 3dahA1 ALA 228 HB3 -0.00 0.12 -0.03 -0.04 1.41 1.46 3dahA1 GLY 229 H 0.01 -0.06 -0.45 -0.55 8.43 7.38 3dahA1 GLY 229 HA2 0.00 0.22 0.28 -0.51 4.01 4.00 3dahA1 GLY 229 HA3 0.01 0.06 0.24 -0.51 4.01 3.81 3dahA1 THR 230 H 0.02 -0.01 -0.07 -0.55 8.28 7.67 3dahA1 THR 230 HA 0.01 0.17 0.43 -0.75 4.39 4.25 3dahA1 THR 230 HB 0.02 0.07 -0.07 -0.04 4.32 4.31 3dahA1 THR 230 HG23 0.02 0.03 0.00 -0.04 1.22 1.23 3dahA1 LEU 231 H 0.02 -0.06 -0.24 -0.55 8.37 7.54 3dahA1 LEU 231 HA 0.02 0.09 0.42 -0.75 4.35 4.12 3dahA1 LEU 231 HB2 0.01 -0.09 0.02 -0.04 1.64 1.54 3dahA1 LEU 231 HB3 0.00 0.14 -0.15 -0.04 1.64 1.59 3dahA1 LEU 231 HG 0.03 -0.13 -0.01 -0.04 1.64 1.48 3dahA1 LEU 231 HD13 0.02 0.01 -0.09 -0.04 0.93 0.82 3dahA1 LEU 231 HD23 0.03 0.03 -0.05 -0.04 0.89 0.86 3dahA1 CYS 232 H 0.00 0.40 -0.36 -0.55 8.50 7.99 3dahA1 CYS 232 HA -0.01 0.03 0.37 -0.75 4.58 4.22 3dahA1 CYS 232 HB2 -0.00 0.06 0.10 -0.04 2.97 3.09 3dahA1 CYS 232 HB3 -0.01 0.03 -0.01 -0.04 2.97 2.94 3dahA1 LYS 233 H -0.00 0.49 0.01 -0.55 8.42 8.37 3dahA1 LYS 233 HA -0.00 0.07 0.58 -0.75 4.32 4.21 3dahA1 LYS 233 HB2 0.00 -0.00 0.17 -0.04 1.87 2.00 3dahA1 LYS 233 HB3 0.00 0.01 0.01 -0.04 1.79 1.77 3dahA1 LYS 233 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 3dahA1 LYS 233 HG3 0.00 0.18 0.08 -0.04 1.46 1.69 3dahA1 LYS 233 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.57 3dahA1 LYS 233 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 3dahA1 LYS 233 HE2 0.01 -0.13 -0.18 -0.04 2.99 2.65 3dahA1 LYS 233 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.88 3dahA1 ALA 234 H 0.00 0.57 -0.15 -0.55 8.40 8.28 3dahA1 ALA 234 HA 0.00 0.03 0.32 -0.75 4.34 3.94 3dahA1 ALA 234 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 3dahA1 ALA 235 H -0.01 0.51 -0.18 -0.55 8.40 8.17 3dahA1 ALA 235 HA -0.03 0.06 0.30 -0.75 4.34 3.91 3dahA1 ALA 235 HB3 -0.04 0.02 -0.05 -0.04 1.41 1.30 3dahA1 GLN 236 H -0.02 0.40 -0.32 -0.55 8.47 7.99 3dahA1 GLN 236 HA -0.02 0.07 0.50 -0.75 4.36 4.15 3dahA1 GLN 236 HB2 -0.01 0.08 0.21 -0.04 2.15 2.38 3dahA1 GLN 236 HB3 -0.01 0.04 0.24 -0.04 2.02 2.25 3dahA1 GLN 236 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.34 3dahA1 GLN 236 HG3 -0.01 -0.03 -0.09 -0.04 2.39 2.22 3dahA1 GLN 236 HE21 -0.02 0.08 0.01 -0.04 6.97 7.00 3dahA1 GLN 236 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.64 3dahA1 VAL 237 H -0.01 0.63 0.07 -0.55 8.24 8.38 3dahA1 VAL 237 HA -0.01 -0.00 0.35 -0.75 4.13 3.72 3dahA1 VAL 237 HB -0.00 -0.02 0.11 -0.04 2.12 2.17 3dahA1 VAL 237 HG13 -0.00 0.01 0.04 -0.04 0.97 0.97 3dahA1 VAL 237 HG23 -0.00 0.03 -0.09 -0.04 0.95 0.86 3dahA1 LEU 238 H -0.02 0.29 -0.70 -0.55 8.37 7.40 3dahA1 LEU 238 HA -0.01 0.08 0.67 -0.75 4.35 4.34 3dahA1 LEU 238 HB2 -0.02 0.12 0.05 -0.04 1.64 1.75 3dahA1 LEU 238 HB3 -0.02 0.00 -0.09 -0.04 1.64 1.49 3dahA1 LEU 238 HG -0.01 0.04 -0.11 -0.04 1.64 1.52 3dahA1 LEU 238 HD13 -0.01 -0.04 -0.22 -0.04 0.93 0.62 3dahA1 LEU 238 HD23 -0.00 -0.01 -0.17 -0.04 0.89 0.67 3dahA1 LYS 239 H -0.02 0.34 -0.11 -0.55 8.42 8.06 3dahA1 LYS 239 HA -0.03 0.16 0.18 -0.75 4.32 3.88 3dahA1 LYS 239 HB2 -0.03 0.19 0.28 -0.04 1.87 2.27 3dahA1 LYS 239 HB3 -0.03 -0.07 0.01 -0.04 1.79 1.67 3dahA1 LYS 239 HG2 -0.04 -0.08 0.02 -0.04 1.46 1.32 3dahA1 LYS 239 HG3 -0.04 0.05 0.02 -0.04 1.46 1.45 3dahA1 LYS 239 HD2 -0.06 0.09 -0.17 -0.04 1.69 1.51 3dahA1 LYS 239 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.55 3dahA1 LYS 239 HE2 -0.11 0.20 0.09 -0.04 2.99 3.14 3dahA1 LYS 239 HE3 -0.07 -0.09 0.06 -0.04 2.99 2.85 3dahA1 GLU 240 H -0.02 0.66 0.09 -0.55 8.60 8.78 3dahA1 GLU 240 HA -0.01 0.01 0.38 -0.75 4.29 3.91 3dahA1 GLU 240 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 3dahA1 GLU 240 HB3 -0.01 -0.03 -0.07 -0.04 1.99 1.85 3dahA1 GLU 240 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 3dahA1 GLU 240 HG3 -0.01 0.05 0.00 -0.04 2.34 2.34 3dahA1 ARG 241 H -0.01 0.16 -0.69 -0.55 8.46 7.37 3dahA1 ARG 241 HA -0.01 0.05 0.34 -0.75 4.34 3.97 3dahA1 ARG 241 HB2 -0.01 0.24 0.08 -0.04 1.90 2.17 3dahA1 ARG 241 HB3 -0.00 -0.03 0.24 -0.04 1.80 1.97 3dahA1 ARG 241 HG2 -0.00 -0.04 -0.02 -0.04 1.67 1.57 3dahA1 ARG 241 HG3 -0.00 0.00 0.05 -0.04 1.67 1.67 3dahA1 ARG 241 HD2 -0.00 0.03 0.10 -0.04 3.22 3.30 3dahA1 ARG 241 HD3 -0.00 -0.02 0.06 -0.04 3.22 3.22 3dahA1 GLY 242 H -0.01 0.48 -0.54 -0.55 8.43 7.82 3dahA1 GLY 242 HA2 -0.01 -0.07 0.28 -0.51 4.01 3.70 3dahA1 GLY 242 HA3 -0.01 0.10 0.89 -0.51 4.01 4.49 3dahA1 ALA 243 H -0.01 0.42 -0.15 -0.55 8.40 8.10 3dahA1 ALA 243 HA -0.01 0.08 0.16 -0.75 4.34 3.81 3dahA1 ALA 243 HB3 -0.03 -0.03 -0.18 -0.04 1.41 1.14 3dahA1 LYS 244 H -0.01 0.43 0.03 -0.55 8.42 8.32 3dahA1 LYS 244 HA -0.02 0.04 0.44 -0.75 4.32 4.03 3dahA1 LYS 244 HB2 0.00 -0.07 0.01 -0.04 1.87 1.77 3dahA1 LYS 244 HB3 0.01 -0.06 0.00 -0.04 1.79 1.69 3dahA1 LYS 244 HG2 0.00 -0.00 -0.05 -0.04 1.46 1.37 3dahA1 LYS 244 HG3 0.02 0.09 -0.15 -0.04 1.46 1.37 3dahA1 LYS 244 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 3dahA1 LYS 244 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.60 3dahA1 LYS 244 HE2 0.01 0.08 0.04 -0.04 2.99 3.08 3dahA1 LYS 244 HE3 0.02 -0.08 0.01 -0.04 2.99 2.90 3dahA1 GLN 245 H -0.04 0.14 0.19 -0.55 8.47 8.21 3dahA1 GLN 245 HA -0.19 0.28 0.96 -0.75 4.36 4.66 3dahA1 GLN 245 HB2 -0.07 -0.07 -0.02 -0.04 2.15 1.95 3dahA1 GLN 245 HB3 -0.56 0.01 0.03 -0.04 2.02 1.46 3dahA1 GLN 245 HG2 -0.05 0.10 -0.31 -0.04 2.40 2.10 3dahA1 GLN 245 HG3 0.04 -0.02 -0.05 -0.04 2.39 2.32 3dahA1 GLN 245 HE21 0.09 -0.01 -0.01 -0.04 6.97 7.00 3dahA1 GLN 245 HE22 -0.13 0.06 0.01 -0.04 7.69 7.59 3dahA1 VAL 246 H -0.39 0.28 0.19 -0.55 8.24 7.77 3dahA1 VAL 246 HA -0.13 0.29 1.02 -0.75 4.13 4.56 3dahA1 VAL 246 HB -0.16 0.01 0.05 -0.04 2.12 1.98 3dahA1 VAL 246 HG13 -0.05 -0.04 -0.15 -0.04 0.97 0.69 3dahA1 VAL 246 HG23 -0.08 0.04 -0.20 -0.04 0.95 0.68 3dahA1 PHE 247 H 0.06 0.91 0.41 -0.55 8.34 9.17 3dahA1 PHE 247 HA -0.03 0.16 1.02 -0.75 4.62 5.01 3dahA1 PHE 247 HB2 -0.01 0.01 0.04 -0.04 3.15 3.15 3dahA1 PHE 247 HB3 0.11 0.00 -0.01 -0.04 3.06 3.12 3dahA1 PHE 247 HD2 -0.21 0.02 -0.15 -0.04 7.28 6.89 3dahA1 PHE 247 HE2 -0.26 0.04 -0.14 -0.04 7.38 6.97 3dahA1 PHE 247 HZ -0.05 0.03 -0.08 -0.04 7.32 7.19 3dahA1 ALA 248 H 0.10 0.60 0.37 -0.55 8.40 8.92 3dahA1 ALA 248 HA 0.16 0.21 1.14 -0.75 4.34 5.10 3dahA1 ALA 248 HB3 0.04 -0.02 0.04 -0.04 1.41 1.42 3dahA1 TYR 249 H 0.25 0.85 0.45 -0.55 8.29 9.29 3dahA1 TYR 249 HA 0.04 0.34 0.95 -0.75 4.56 5.14 3dahA1 TYR 249 HB2 0.04 -0.03 0.10 -0.04 3.06 3.13 3dahA1 TYR 249 HB3 0.03 -0.07 -0.03 -0.04 2.98 2.87 3dahA1 TYR 249 HD2 0.05 -0.08 -0.26 -0.04 7.15 6.82 3dahA1 TYR 249 HE2 0.04 0.01 -0.12 -0.04 6.85 6.74 3dahA1 ALA 250 H 0.05 0.79 0.26 -0.55 8.40 8.96 3dahA1 ALA 250 HA 0.08 0.28 0.64 -0.75 4.34 4.59 3dahA1 ALA 250 HB3 0.05 -0.03 -0.38 -0.04 1.41 1.01 3dahA1 THR 251 H 0.02 0.36 0.09 -0.55 8.28 8.20 3dahA1 THR 251 HA -0.06 0.02 0.54 -0.75 4.39 4.14 3dahA1 THR 251 HB -0.26 0.28 0.29 -0.04 4.32 4.58 3dahA1 THR 251 HG23 -0.51 -0.03 -0.10 -0.04 1.22 0.55 3dahA1 HIS 252 H 0.05 0.39 0.13 -0.55 8.41 8.44 3dahA1 HIS 252 HA 0.02 0.21 0.64 -0.75 4.63 4.74 3dahA1 HIS 252 HB2 0.14 -0.04 0.20 -0.04 3.26 3.52 3dahA1 HIS 252 HB3 -0.05 -0.04 -0.06 -0.04 3.20 3.00 3dahA1 HIS 252 HD2 0.22 0.05 0.04 -0.04 6.97 7.24 3dahA1 HIS 252 HE1 0.15 -0.10 -0.39 -0.04 7.75 7.36 3dahA1 PRO 253 HA -0.01 0.04 0.66 -0.51 4.44 4.62 3dahA1 PRO 253 HB2 -0.02 0.03 0.08 -0.04 2.28 2.32 3dahA1 PRO 253 HB3 -0.01 0.04 -0.00 -0.04 2.02 2.01 3dahA1 PRO 253 HG2 -0.01 0.20 0.16 -0.04 2.03 2.33 3dahA1 PRO 253 HG3 0.00 0.32 0.16 -0.04 2.03 2.47 3dahA1 PRO 253 HD2 0.05 -0.10 0.15 -0.04 3.68 3.74 3dahA1 PRO 253 HD3 0.04 0.38 0.39 -0.04 3.65 4.41 3dahA1 VAL 254 H -0.07 0.27 0.15 -0.55 8.24 8.05 3dahA1 VAL 254 HA -0.21 0.07 0.49 -0.75 4.13 3.72 3dahA1 VAL 254 HB -0.07 -0.02 0.17 -0.04 2.12 2.15 3dahA1 VAL 254 HG13 -0.09 -0.03 -0.08 -0.04 0.97 0.73 3dahA1 VAL 254 HG23 -0.34 -0.00 -0.06 -0.04 0.95 0.50 3dahA1 LEU 255 H -0.04 0.38 0.34 -0.55 8.37 8.51 3dahA1 LEU 255 HA -0.02 0.29 0.34 -0.75 4.35 4.20 3dahA1 LEU 255 HB2 -0.03 0.18 -0.34 -0.04 1.64 1.40 3dahA1 LEU 255 HB3 -0.02 -0.14 0.04 -0.04 1.64 1.49 3dahA1 LEU 255 HG -0.02 -0.09 -0.24 -0.04 1.64 1.24 3dahA1 LEU 255 HD13 -0.02 0.03 -0.12 -0.04 0.93 0.78 3dahA1 LEU 255 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.66 3dahA1 SER 256 H -0.03 -0.04 -0.10 -0.55 8.46 7.75 3dahA1 SER 256 HA -0.02 0.21 0.79 -0.75 4.49 4.72 3dahA1 SER 256 HB2 -0.02 -0.00 0.10 -0.04 3.95 3.98 3dahA1 SER 256 HB3 -0.04 0.04 -0.05 -0.04 3.93 3.84 3dahA1 GLY 257 H -0.01 0.17 0.15 -0.55 8.43 8.18 3dahA1 GLY 257 HA2 -0.01 0.07 0.37 -0.51 4.01 3.93 3dahA1 GLY 257 HA3 -0.01 0.06 0.28 -0.51 4.01 3.84 3dahA1 GLY 258 H -0.01 0.07 -0.01 -0.55 8.43 7.93 3dahA1 GLY 258 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.78 3dahA1 GLY 258 HA3 -0.01 0.22 0.49 -0.51 4.01 4.20 3dahA1 ALA 259 H -0.01 0.22 -0.50 -0.55 8.40 7.56 3dahA1 ALA 259 HA -0.01 0.25 0.28 -0.75 4.34 4.11 3dahA1 ALA 259 HB3 -0.01 0.03 -0.11 -0.04 1.41 1.27 3dahA1 ALA 260 H -0.01 0.05 -0.23 -0.55 8.40 7.67 3dahA1 ALA 260 HA -0.01 0.11 0.30 -0.75 4.34 3.99 3dahA1 ALA 260 HB3 -0.01 0.03 -0.13 -0.04 1.41 1.26 3dahA1 ASP 261 H -0.01 0.02 -0.29 -0.55 8.40 7.57 3dahA1 ASP 261 HA -0.01 0.10 0.48 -0.75 4.63 4.45 3dahA1 ASP 261 HB2 -0.01 0.08 0.08 -0.04 2.71 2.82 3dahA1 ASP 261 HB3 -0.01 0.06 -0.03 -0.04 2.70 2.68 3dahA1 ARG 262 H -0.01 0.51 -0.09 -0.55 8.46 8.32 3dahA1 ARG 262 HA -0.01 0.04 0.40 -0.75 4.34 4.02 3dahA1 ARG 262 HB2 -0.01 -0.00 0.06 -0.04 1.90 1.91 3dahA1 ARG 262 HB3 -0.01 0.12 0.09 -0.04 1.80 1.96 3dahA1 ARG 262 HG2 -0.01 -0.01 -0.20 -0.04 1.67 1.42 3dahA1 ARG 262 HG3 -0.01 -0.00 -0.01 -0.04 1.67 1.61 3dahA1 ARG 262 HD2 -0.00 0.16 -0.19 -0.04 3.22 3.15 3dahA1 ARG 262 HD3 -0.00 -0.11 -0.15 -0.04 3.22 2.92 3dahA1 ILE 263 H -0.01 0.37 -0.33 -0.55 8.25 7.73 3dahA1 ILE 263 HA -0.02 0.00 0.39 -0.75 4.18 3.80 3dahA1 ILE 263 HB -0.01 0.07 0.08 -0.04 1.89 1.99 3dahA1 ILE 263 HG12 -0.01 -0.06 -0.10 -0.04 1.49 1.27 3dahA1 ILE 263 HG13 -0.01 0.05 -0.07 -0.04 1.21 1.14 3dahA1 ILE 263 HG23 -0.02 0.00 -0.28 -0.04 0.93 0.59 3dahA1 ILE 263 HD13 -0.01 -0.06 -0.24 -0.04 0.88 0.53 3dahA1 ALA 264 H -0.01 0.49 0.02 -0.55 8.40 8.35 3dahA1 ALA 264 HA -0.02 0.03 0.41 -0.75 4.34 4.02 3dahA1 ALA 264 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 3dahA1 ALA 265 H -0.01 0.33 -0.36 -0.55 8.40 7.81 3dahA1 ALA 265 HA -0.01 0.07 0.37 -0.75 4.34 4.01 3dahA1 ALA 265 HB3 -0.01 -0.04 0.06 -0.04 1.41 1.39 3dahA1 SER 266 H -0.02 0.30 -0.58 -0.55 8.46 7.61 3dahA1 SER 266 HA -0.02 0.05 0.45 -0.75 4.49 4.22 3dahA1 SER 266 HB2 -0.02 -0.20 0.18 -0.04 3.95 3.86 3dahA1 SER 266 HB3 -0.02 0.28 0.17 -0.04 3.93 4.32 3dahA1 ALA 267 H -0.03 0.03 0.11 -0.55 8.40 7.96 3dahA1 ALA 267 HA -0.05 0.20 0.47 -0.75 4.34 4.20 3dahA1 ALA 267 HB3 -0.05 -0.04 -0.11 -0.04 1.41 1.18 3dahA1 LEU 268 H -0.06 -0.09 -0.32 -0.55 8.37 7.36 3dahA1 LEU 268 HA -0.13 0.03 0.45 -0.75 4.35 3.94 3dahA1 LEU 268 HB2 -0.05 0.06 -0.08 -0.04 1.64 1.53 3dahA1 LEU 268 HB3 -0.07 -0.00 -0.21 -0.04 1.64 1.32 3dahA1 LEU 268 HG -0.04 -0.07 -0.10 -0.04 1.64 1.39 3dahA1 LEU 268 HD13 -0.02 -0.04 -0.17 -0.04 0.93 0.67 3dahA1 LEU 268 HD23 -0.04 0.02 -0.17 -0.04 0.89 0.66 3dahA1 ASP 269 H -0.35 0.71 0.44 -0.55 8.40 8.65 3dahA1 ASP 269 HA -0.15 0.20 0.85 -0.75 4.63 4.78 3dahA1 ASP 269 HB2 -1.18 0.05 0.15 -0.04 2.71 1.69 3dahA1 ASP 269 HB3 -0.32 -0.04 0.09 -0.04 2.70 2.39 3dahA1 GLU 270 H -0.12 0.18 0.24 -0.55 8.60 8.35 3dahA1 GLU 270 HA 0.03 0.24 0.51 -0.75 4.29 4.32 3dahA1 GLU 270 HB2 0.29 0.11 -0.21 -0.04 2.09 2.24 3dahA1 GLU 270 HB3 0.38 -0.14 -0.02 -0.04 1.99 2.17 3dahA1 GLU 270 HG2 0.01 -0.03 -0.15 -0.04 2.34 2.13 3dahA1 GLU 270 HG3 0.06 0.15 0.08 -0.04 2.34 2.58 3dahA1 LEU 271 H -0.01 0.78 0.25 -0.55 8.37 8.84 3dahA1 LEU 271 HA -0.05 0.13 0.80 -0.75 4.35 4.48 3dahA1 LEU 271 HB2 -0.02 -0.04 -0.01 -0.04 1.64 1.53 3dahA1 LEU 271 HB3 -0.03 0.01 0.04 -0.04 1.64 1.63 3dahA1 LEU 271 HG -0.04 0.05 -0.37 -0.04 1.64 1.24 3dahA1 LEU 271 HD13 -0.01 0.00 -0.20 -0.04 0.93 0.68 3dahA1 LEU 271 HD23 -0.01 -0.04 -0.16 -0.04 0.89 0.64 3dahA1 VAL 272 H -0.29 0.71 0.30 -0.55 8.24 8.41 3dahA1 VAL 272 HA -0.15 0.38 1.17 -0.75 4.13 4.78 3dahA1 VAL 272 HB -1.14 -0.10 0.13 -0.04 2.12 0.97 3dahA1 VAL 272 HG13 -0.10 0.00 -0.06 -0.04 0.97 0.77 3dahA1 VAL 272 HG23 -0.38 0.03 -0.14 -0.04 0.95 0.42 3dahA1 VAL 273 H -0.06 0.76 0.46 -0.55 8.24 8.85 3dahA1 VAL 273 HA -0.01 0.41 1.02 -0.75 4.13 4.80 3dahA1 VAL 273 HB -0.01 0.02 0.06 -0.04 2.12 2.15 3dahA1 VAL 273 HG13 -0.02 -0.05 -0.38 -0.04 0.97 0.48 3dahA1 VAL 273 HG23 -0.02 0.02 -0.16 -0.04 0.95 0.75 3dahA1 THR 274 H -0.01 0.44 0.34 -0.55 8.28 8.50 3dahA1 THR 274 HA 0.01 0.23 1.00 -0.75 4.39 4.87 3dahA1 THR 274 HB 0.00 -0.13 0.13 -0.04 4.32 4.28 3dahA1 THR 274 HG23 -0.00 0.00 -0.01 -0.04 1.22 1.17 3dahA1 ASP 275 H 0.01 0.13 0.18 -0.55 8.40 8.18 3dahA1 ASP 275 HA 0.01 0.31 0.70 -0.75 4.63 4.90 3dahA1 ASP 275 HB2 0.01 -0.00 0.09 -0.04 2.71 2.77 3dahA1 ASP 275 HB3 0.00 0.11 -0.09 -0.04 2.70 2.69 3dahA1 THR 276 H 0.06 0.17 -0.32 -0.55 8.28 7.64 3dahA1 THR 276 HA 0.09 0.06 0.47 -0.75 4.39 4.25 3dahA1 THR 276 HB 0.25 -0.10 -0.05 -0.04 4.32 4.38 3dahA1 THR 276 HG23 0.13 0.00 -0.06 -0.04 1.22 1.25 3dahA1 ILE 277 H 0.06 0.18 -0.16 -0.55 8.25 7.78 3dahA1 ILE 277 HA 0.00 0.22 0.75 -0.75 4.18 4.40 3dahA1 ILE 277 HB -0.07 0.07 0.00 -0.04 1.89 1.86 3dahA1 ILE 277 HG12 -0.14 0.00 -0.12 -0.04 1.49 1.19 3dahA1 ILE 277 HG13 -0.00 -0.16 -0.41 -0.04 1.21 0.59 3dahA1 ILE 277 HG23 -0.10 0.04 -0.04 -0.04 0.93 0.79 3dahA1 ILE 277 HD13 -0.71 -0.05 -0.26 -0.04 0.88 -0.18 3dahA1 PRO 278 HA -0.00 -0.00 0.47 -0.51 4.44 4.40 3dahA1 PRO 278 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.27 3dahA1 PRO 278 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 3dahA1 PRO 278 HG2 0.01 0.12 0.13 -0.04 2.03 2.25 3dahA1 PRO 278 HG3 0.01 -0.07 0.07 -0.04 2.03 2.00 3dahA1 PRO 278 HD2 -0.00 0.10 0.22 -0.04 3.68 3.96 3dahA1 PRO 278 HD3 0.02 0.17 0.13 -0.04 3.65 3.92 3dahA1 LEU 279 H -0.01 0.08 0.15 -0.55 8.37 8.05 3dahA1 LEU 279 HA -0.02 0.04 0.46 -0.75 4.35 4.08 3dahA1 LEU 279 HB2 -0.01 -0.03 0.14 -0.04 1.64 1.70 3dahA1 LEU 279 HB3 -0.01 0.07 -0.08 -0.04 1.64 1.58 3dahA1 LEU 279 HG -0.01 -0.07 -0.18 -0.04 1.64 1.33 3dahA1 LEU 279 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.82 3dahA1 LEU 279 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.74 3dahA1 SER 280 H -0.02 0.11 0.18 -0.55 8.46 8.19 3dahA1 SER 280 HA -0.01 0.19 0.60 -0.75 4.49 4.51 3dahA1 SER 280 HB2 -0.01 -0.05 0.21 -0.04 3.95 4.06 3dahA1 SER 280 HB3 -0.02 0.17 0.19 -0.04 3.93 4.22 3dahA1 ALA 281 H -0.01 0.16 0.16 -0.55 8.40 8.17 3dahA1 ALA 281 HA -0.01 0.18 0.40 -0.75 4.34 4.15 3dahA1 ALA 281 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 3dahA1 GLU 282 H -0.01 0.03 -0.08 -0.55 8.60 8.00 3dahA1 GLU 282 HA -0.01 0.17 0.42 -0.75 4.29 4.11 3dahA1 GLU 282 HB2 -0.01 -0.06 0.07 -0.04 2.09 2.04 3dahA1 GLU 282 HB3 -0.01 0.00 -0.02 -0.04 1.99 1.92 3dahA1 GLU 282 HG2 -0.01 0.10 0.01 -0.04 2.34 2.41 3dahA1 GLU 282 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.31 3dahA1 SER 283 H -0.01 0.01 -0.28 -0.55 8.46 7.63 3dahA1 SER 283 HA -0.01 0.04 0.44 -0.75 4.49 4.20 3dahA1 SER 283 HB2 -0.01 0.04 0.03 -0.04 3.95 3.96 3dahA1 SER 283 HB3 -0.01 0.10 -0.03 -0.04 3.93 3.94 3dahA1 LEU 284 H -0.01 0.43 -0.21 -0.55 8.37 8.04 3dahA1 LEU 284 HA -0.01 0.08 0.48 -0.75 4.35 4.15 3dahA1 LEU 284 HB2 -0.01 0.05 0.12 -0.04 1.64 1.77 3dahA1 LEU 284 HB3 -0.00 -0.00 -0.05 -0.04 1.64 1.54 3dahA1 LEU 284 HG -0.01 -0.02 -0.08 -0.04 1.64 1.50 3dahA1 LEU 284 HD13 -0.01 -0.04 -0.12 -0.04 0.93 0.72 3dahA1 LEU 284 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 3dahA1 ALA 285 H -0.01 0.27 -0.30 -0.55 8.40 7.82 3dahA1 ALA 285 HA -0.00 0.03 0.34 -0.75 4.34 3.95 3dahA1 ALA 285 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.45 3dahA1 CYS 286 H -0.01 0.19 -0.28 -0.55 8.50 7.85 3dahA1 CYS 286 HA -0.01 0.07 0.50 -0.75 4.58 4.40 3dahA1 CYS 286 HB2 -0.01 -0.05 0.10 -0.04 2.97 2.97 3dahA1 CYS 286 HB3 -0.01 0.07 0.21 -0.04 2.97 3.21 3dahA1 PRO 287 HA 0.00 0.17 0.43 -0.51 4.44 4.53 3dahA1 PRO 287 HB2 0.01 0.03 0.04 -0.04 2.28 2.32 3dahA1 PRO 287 HB3 0.00 0.02 0.13 -0.04 2.02 2.14 3dahA1 PRO 287 HG2 -0.00 0.04 0.05 -0.04 2.03 2.08 3dahA1 PRO 287 HG3 -0.00 0.02 0.10 -0.04 2.03 2.10 3dahA1 PRO 287 HD2 -0.00 -0.02 0.26 -0.04 3.68 3.87 3dahA1 PRO 287 HD3 -0.00 0.33 0.35 -0.04 3.65 4.29 3dahA1 LYS 288 H -0.00 0.01 -0.33 -0.55 8.42 7.54 3dahA1 LYS 288 HA 0.01 0.25 0.62 -0.75 4.32 4.45 3dahA1 LYS 288 HB2 -0.01 -0.10 -0.14 -0.04 1.87 1.57 3dahA1 LYS 288 HB3 -0.01 -0.14 -0.18 -0.04 1.79 1.42 3dahA1 LYS 288 HG2 -0.01 0.18 -0.11 -0.04 1.46 1.48 3dahA1 LYS 288 HG3 -0.01 -0.09 -0.06 -0.04 1.46 1.26 3dahA1 LYS 288 HD2 -0.02 -0.14 -0.20 -0.04 1.69 1.29 3dahA1 LYS 288 HD3 -0.03 -0.06 -0.27 -0.04 1.68 1.28 3dahA1 LYS 288 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.91 3dahA1 LYS 288 HE3 -0.02 -0.11 0.07 -0.04 2.99 2.89 3dahA1 ILE 289 H -0.01 0.39 -0.30 -0.55 8.25 7.78 3dahA1 ILE 289 HA -0.02 0.19 0.92 -0.75 4.18 4.52 3dahA1 ILE 289 HB -0.01 0.30 0.16 -0.04 1.89 2.30 3dahA1 ILE 289 HG12 -0.02 -0.05 -0.12 -0.04 1.49 1.27 3dahA1 ILE 289 HG13 -0.01 -0.08 -0.19 -0.04 1.21 0.89 3dahA1 ILE 289 HG23 -0.02 -0.05 -0.21 -0.04 0.93 0.60 3dahA1 ILE 289 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.77 3dahA1 ARG 290 H -0.04 0.72 0.39 -0.55 8.46 8.99 3dahA1 ARG 290 HA -0.01 0.16 0.92 -0.75 4.34 4.65 3dahA1 ARG 290 HB2 -0.01 0.10 -0.09 -0.04 1.90 1.86 3dahA1 ARG 290 HB3 -0.04 -0.05 0.08 -0.04 1.80 1.76 3dahA1 ARG 290 HG2 -0.01 -0.06 -0.21 -0.04 1.67 1.35 3dahA1 ARG 290 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.66 3dahA1 ARG 290 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 3dahA1 ARG 290 HD3 0.01 0.05 -0.04 -0.04 3.22 3.20 3dahA1 ALA 291 H -0.01 0.21 0.15 -0.55 8.40 8.20 3dahA1 ALA 291 HA -0.02 0.29 0.99 -0.75 4.34 4.85 3dahA1 ALA 291 HB3 -0.01 -0.02 -0.12 -0.04 1.41 1.23 3dahA1 LEU 292 H 0.00 0.83 0.47 -0.55 8.37 9.13 3dahA1 LEU 292 HA 0.00 0.18 0.88 -0.75 4.35 4.66 3dahA1 LEU 292 HB2 0.02 -0.09 -0.04 -0.04 1.64 1.50 3dahA1 LEU 292 HB3 0.02 -0.01 0.06 -0.04 1.64 1.67 3dahA1 LEU 292 HG 0.01 0.05 -0.12 -0.04 1.64 1.55 3dahA1 LEU 292 HD13 0.11 0.02 -0.12 -0.04 0.93 0.89 3dahA1 LEU 292 HD23 0.02 0.03 -0.09 -0.04 0.89 0.81 3dahA1 SER 293 H 0.00 0.21 0.16 -0.55 8.46 8.29 3dahA1 SER 293 HA -0.00 0.06 0.62 -0.75 4.49 4.41 3dahA1 SER 293 HB2 -0.01 0.14 0.13 -0.04 3.95 4.17 3dahA1 SER 293 HB3 -0.01 0.03 0.11 -0.04 3.93 4.02 3dahA1 SER 294 H -0.00 0.18 0.21 -0.55 8.46 8.30 3dahA1 SER 294 HA -0.00 0.24 0.86 -0.75 4.49 4.84 3dahA1 SER 294 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 3dahA1 SER 294 HB3 0.01 0.02 0.02 -0.04 3.93 3.94 3dahA1 ALA 295 H -0.02 0.10 -0.07 -0.55 8.40 7.85 3dahA1 ALA 295 HA -0.07 0.09 0.26 -0.75 4.34 3.86 3dahA1 ALA 295 HB3 -0.04 0.05 -0.05 -0.04 1.41 1.33 3dahA1 GLY 296 H -0.03 0.11 -0.18 -0.55 8.43 7.79 3dahA1 GLY 296 HA2 -0.05 0.16 0.44 -0.51 4.01 4.05 3dahA1 GLY 296 HA3 -0.03 0.11 0.22 -0.51 4.01 3.81 3dahA1 LEU 297 H -0.03 0.10 -0.31 -0.55 8.37 7.58 3dahA1 LEU 297 HA -0.01 0.13 0.51 -0.75 4.35 4.22 3dahA1 LEU 297 HB2 0.00 -0.01 0.05 -0.04 1.64 1.64 3dahA1 LEU 297 HB3 -0.01 0.08 0.08 -0.04 1.64 1.76 3dahA1 LEU 297 HG 0.01 -0.01 -0.26 -0.04 1.64 1.35 3dahA1 LEU 297 HD13 0.03 0.00 0.04 -0.04 0.93 0.96 3dahA1 LEU 297 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 3dahA1 LEU 298 H -0.08 0.44 -0.08 -0.55 8.37 8.10 3dahA1 LEU 298 HA -0.09 0.05 0.51 -0.75 4.35 4.06 3dahA1 LEU 298 HB2 -0.17 0.05 0.10 -0.04 1.64 1.58 3dahA1 LEU 298 HB3 -0.50 0.05 -0.11 -0.04 1.64 1.04 3dahA1 LEU 298 HG -0.10 0.02 -0.09 -0.04 1.64 1.44 3dahA1 LEU 298 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.83 3dahA1 LEU 298 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.72 3dahA1 ALA 299 H -0.19 0.57 -0.08 -0.55 8.40 8.15 3dahA1 ALA 299 HA -0.33 0.04 0.41 -0.75 4.34 3.70 3dahA1 ALA 299 HB3 -0.12 0.02 0.09 -0.04 1.41 1.37 3dahA1 GLU 300 H -0.06 0.45 -0.25 -0.55 8.60 8.19 3dahA1 GLU 300 HA 0.00 0.07 0.50 -0.75 4.29 4.12 3dahA1 GLU 300 HB2 -0.01 0.08 0.12 -0.04 2.09 2.24 3dahA1 GLU 300 HB3 0.00 0.02 0.12 -0.04 1.99 2.09 3dahA1 GLU 300 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 3dahA1 GLU 300 HG3 0.02 -0.02 -0.16 -0.04 2.34 2.15 3dahA1 THR 301 H 0.02 0.36 -0.33 -0.55 8.28 7.79 3dahA1 THR 301 HA 0.10 0.02 0.41 -0.75 4.39 4.17 3dahA1 THR 301 HB 0.20 0.09 0.13 -0.04 4.32 4.70 3dahA1 THR 301 HG23 0.16 -0.03 -0.09 -0.04 1.22 1.22 3dahA1 PHE 302 H 0.28 0.53 -0.15 -0.55 8.34 8.44 3dahA1 PHE 302 HA 0.11 0.01 0.39 -0.75 4.62 4.38 3dahA1 PHE 302 HB2 -0.09 0.11 0.10 -0.04 3.15 3.23 3dahA1 PHE 302 HB3 -0.33 0.03 -0.07 -0.04 3.06 2.65 3dahA1 PHE 302 HD2 -0.06 -0.04 -0.11 -0.04 7.28 7.03 3dahA1 PHE 302 HE2 0.11 -0.05 -0.10 -0.04 7.38 7.30 3dahA1 PHE 302 HZ 0.17 -0.07 -0.11 -0.04 7.32 7.27 3dahA1 SER 303 H 0.10 0.48 -0.20 -0.55 8.46 8.29 3dahA1 SER 303 HA 0.02 0.06 0.36 -0.75 4.49 4.18 3dahA1 SER 303 HB2 0.03 0.02 0.10 -0.04 3.95 4.06 3dahA1 SER 303 HB3 0.01 -0.02 -0.01 -0.04 3.93 3.87 3dahA1 ARG 304 H 0.06 0.61 -0.14 -0.55 8.46 8.44 3dahA1 ARG 304 HA 0.04 -0.03 0.38 -0.75 4.34 3.97 3dahA1 ARG 304 HB2 0.06 0.08 0.06 -0.04 1.90 2.05 3dahA1 ARG 304 HB3 0.04 0.00 -0.35 -0.04 1.80 1.45 3dahA1 ARG 304 HG2 0.03 -0.08 -0.06 -0.04 1.67 1.51 3dahA1 ARG 304 HG3 0.03 0.11 0.02 -0.04 1.67 1.79 3dahA1 ARG 304 HD2 0.04 -0.06 -0.10 -0.04 3.22 3.06 3dahA1 ARG 304 HD3 0.03 0.27 -0.15 -0.04 3.22 3.33 3dahA1 ILE 305 H 0.11 0.52 -0.28 -0.55 8.25 8.05 3dahA1 ILE 305 HA 0.06 0.04 0.41 -0.75 4.18 3.94 3dahA1 ILE 305 HB 0.18 0.14 0.14 -0.04 1.89 2.31 3dahA1 ILE 305 HG12 0.04 -0.05 -0.02 -0.04 1.49 1.43 3dahA1 ILE 305 HG13 0.08 -0.04 -0.01 -0.04 1.21 1.20 3dahA1 ILE 305 HG23 0.12 -0.01 -0.21 -0.04 0.93 0.79 3dahA1 ILE 305 HD13 0.10 -0.02 -0.12 -0.04 0.88 0.79 3dahA1 ARG 306 H 0.08 0.54 -0.13 -0.55 8.46 8.39 3dahA1 ARG 306 HA 0.07 0.01 0.38 -0.75 4.34 4.05 3dahA1 ARG 306 HB2 -0.03 0.02 0.08 -0.04 1.90 1.93 3dahA1 ARG 306 HB3 0.01 0.08 0.17 -0.04 1.80 2.02 3dahA1 ARG 306 HG2 -0.01 0.00 -0.07 -0.04 1.67 1.54 3dahA1 ARG 306 HG3 0.01 -0.01 -0.08 -0.04 1.67 1.55 3dahA1 ARG 306 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.12 3dahA1 ARG 306 HD3 -0.10 -0.01 -0.06 -0.04 3.22 3.02 3dahA1 ARG 307 H 0.03 0.61 -0.11 -0.55 8.46 8.44 3dahA1 ARG 307 HA 0.02 0.08 0.60 -0.75 4.34 4.28 3dahA1 ARG 307 HB2 0.02 0.09 0.11 -0.04 1.90 2.08 3dahA1 ARG 307 HB3 0.02 -0.08 0.01 -0.04 1.80 1.70 3dahA1 ARG 307 HG2 0.01 -0.01 0.04 -0.04 1.67 1.66 3dahA1 ARG 307 HG3 0.01 0.05 -0.00 -0.04 1.67 1.68 3dahA1 ARG 307 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.10 3dahA1 ARG 307 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.14 3dahA1 GLY 308 H 0.03 0.30 -0.51 -0.55 8.43 7.70 3dahA1 GLY 308 HA2 0.02 0.04 0.30 -0.51 4.01 3.87 3dahA1 GLY 308 HA3 0.02 0.03 0.61 -0.51 4.01 4.16 3dahA1 ASP 309 H 0.03 0.26 -0.07 -0.55 8.40 8.07 3dahA1 ASP 309 HA 0.02 0.06 0.50 -0.75 4.63 4.46 3dahA1 ASP 309 HB2 0.02 -0.03 0.04 -0.04 2.71 2.71 3dahA1 ASP 309 HB3 0.02 -0.06 0.05 -0.04 2.70 2.67 3dahA1 SER 310 H 0.02 0.10 0.11 -0.55 8.46 8.14 3dahA1 SER 310 HA 0.02 0.13 0.54 -0.75 4.49 4.42 3dahA1 SER 310 HB2 0.02 -0.07 0.04 -0.04 3.95 3.90 3dahA1 SER 310 HB3 0.01 0.09 0.08 -0.04 3.93 4.08 3dahA1 VAL 311 H 0.03 0.17 0.16 -0.55 8.24 8.05 3dahA1 VAL 311 HA 0.04 0.17 0.53 -0.75 4.13 4.12 3dahA1 VAL 311 HB 0.03 -0.03 0.10 -0.04 2.12 2.17 3dahA1 VAL 311 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 3dahA1 VAL 311 HG23 0.04 0.05 -0.05 -0.04 0.95 0.96 3dahA1 MET 312 H 0.03 0.10 0.03 -0.55 8.47 8.08 3dahA1 MET 312 HA 0.07 0.11 0.35 -0.75 4.52 4.30 3dahA1 MET 312 HB2 0.03 -0.00 0.06 -0.04 2.15 2.20 3dahA1 MET 312 HB3 0.05 0.05 0.10 -0.04 2.03 2.20 3dahA1 MET 312 HG2 0.03 -0.05 0.07 -0.04 2.63 2.64 3dahA1 MET 312 HG3 0.05 0.03 0.05 -0.04 2.56 2.65 3dahA1 MET 312 HE3 -0.01 -0.02 -0.09 -0.04 2.10 1.94 3dahA1 SER 313 H 0.03 0.04 -0.74 -0.55 8.46 7.25 3dahA1 SER 313 HA 0.02 0.08 0.46 -0.75 4.49 4.30 3dahA1 SER 313 HB2 0.02 -0.04 0.02 -0.04 3.95 3.90 3dahA1 SER 313 HB3 0.02 0.14 -0.09 -0.04 3.93 3.96 3dahA1 LEU 314 H 0.04 0.39 -0.44 -0.55 8.37 7.82 3dahA1 LEU 314 HA 0.02 0.11 0.22 -0.75 4.35 3.95 3dahA1 LEU 314 HB2 0.06 0.05 0.09 -0.04 1.64 1.80 3dahA1 LEU 314 HB3 0.04 -0.08 0.06 -0.04 1.64 1.62 3dahA1 LEU 314 HG 0.03 0.07 0.01 -0.04 1.64 1.71 3dahA1 LEU 314 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 3dahA1 LEU 314 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81