============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 8 0.900 0.077 10.666 -1.468 -99.200 -91.000 PHE 9 1.000 -1.129 7.447 1.069 -99.200 -91.000 PHE 21 1.000 -0.686 -6.473 -0.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dahA4 GLY 1 HA2 0.01 -0.03 0.12 -0.51 4.01 3.61 2dahA4 GLY 1 HA3 0.01 -0.10 0.21 -0.51 4.01 3.62 2dahA4 SER 2 H 0.01 0.06 0.08 -0.55 8.46 8.06 2dahA4 SER 2 HA 0.01 0.20 0.78 -0.75 4.49 4.73 2dahA4 SER 2 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 2dahA4 SER 2 HB3 0.01 0.04 -0.07 -0.04 3.93 3.87 2dahA4 SER 3 H 0.01 0.19 0.11 -0.55 8.46 8.22 2dahA4 SER 3 HA 0.01 0.11 0.83 -0.75 4.49 4.69 2dahA4 SER 3 HB2 0.01 -0.02 -0.04 -0.04 3.95 3.86 2dahA4 SER 3 HB3 0.01 0.05 0.01 -0.04 3.93 3.95 2dahA4 GLY 4 H 0.01 0.08 0.09 -0.55 8.43 8.07 2dahA4 GLY 4 HA2 0.01 0.19 0.61 -0.51 4.01 4.32 2dahA4 GLY 4 HA3 0.02 -0.03 0.26 -0.51 4.01 3.75 2dahA4 SER 5 H 0.01 0.01 0.08 -0.55 8.46 8.01 2dahA4 SER 5 HA -0.00 -0.05 0.32 -0.75 4.49 4.01 2dahA4 SER 5 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 2dahA4 SER 5 HB3 -0.00 -0.05 -0.02 -0.04 3.93 3.81 2dahA4 SER 6 H -0.01 0.04 -0.09 -0.55 8.46 7.86 2dahA4 SER 6 HA -0.03 0.14 0.53 -0.75 4.49 4.38 2dahA4 SER 6 HB2 -0.00 -0.13 -0.18 -0.04 3.95 3.60 2dahA4 SER 6 HB3 -0.02 -0.03 -0.07 -0.04 3.93 3.77 2dahA4 GLY 7 H -0.00 0.11 0.09 -0.55 8.43 8.08 2dahA4 GLY 7 HA2 -0.15 0.17 0.84 -0.51 4.01 4.35 2dahA4 GLY 7 HA3 0.00 0.05 0.28 -0.51 4.01 3.84 2dahA4 HIS 8 H -0.47 0.12 0.10 -0.55 8.41 7.62 2dahA4 HIS 8 HA -0.17 0.04 0.27 -0.75 4.63 4.02 2dahA4 HIS 8 HB2 -0.97 -0.11 0.15 -0.04 3.26 2.29 2dahA4 HIS 8 HB3 -0.33 0.07 0.11 -0.04 3.20 3.01 2dahA4 HIS 8 HD2 0.14 -0.04 -0.18 -0.04 6.97 6.85 2dahA4 HIS 8 HE1 0.05 0.04 -0.01 -0.04 7.75 7.79 2dahA4 PHE 9 H -0.42 0.14 0.11 -0.55 8.34 7.62 2dahA4 PHE 9 HA 0.00 -0.02 0.33 -0.75 4.62 4.18 2dahA4 PHE 9 HB2 0.01 0.19 -0.07 -0.04 3.15 3.25 2dahA4 PHE 9 HB3 -0.03 -0.04 0.04 -0.04 3.06 2.99 2dahA4 PHE 9 HD2 -0.13 0.01 -0.13 -0.04 7.28 6.99 2dahA4 PHE 9 HE2 -0.49 0.09 -0.18 -0.04 7.38 6.76 2dahA4 PHE 9 HZ -0.26 0.08 -0.11 -0.04 7.32 6.98 2dahA4 GLN 10 H 0.06 0.06 -0.02 -0.55 8.47 8.01 2dahA4 GLN 10 HA 0.08 0.30 0.69 -0.75 4.36 4.67 2dahA4 GLN 10 HB2 0.03 0.11 0.05 -0.04 2.15 2.31 2dahA4 GLN 10 HB3 0.03 -0.05 0.16 -0.04 2.02 2.12 2dahA4 GLN 10 HG2 0.03 -0.04 -0.04 -0.04 2.40 2.30 2dahA4 GLN 10 HG3 0.04 0.02 -0.20 -0.04 2.39 2.20 2dahA4 GLN 10 HE21 0.01 -0.00 0.02 -0.04 6.97 6.96 2dahA4 GLN 10 HE22 0.01 0.05 0.01 -0.04 7.69 7.72 2dahA4 VAL 11 H 0.04 0.17 0.12 -0.55 8.24 8.02 2dahA4 VAL 11 HA 0.03 0.14 0.38 -0.75 4.13 3.93 2dahA4 VAL 11 HB 0.04 -0.04 0.11 -0.04 2.12 2.19 2dahA4 VAL 11 HG13 0.03 0.03 -0.03 -0.04 0.97 0.96 2dahA4 VAL 11 HG23 0.02 0.03 0.10 -0.04 0.95 1.06 2dahA4 GLN 12 H 0.07 0.05 -0.39 -0.55 8.47 7.66 2dahA4 GLN 12 HA 0.03 0.05 0.34 -0.75 4.36 4.03 2dahA4 GLN 12 HB2 0.10 -0.01 -0.14 -0.04 2.15 2.06 2dahA4 GLN 12 HB3 -0.01 0.07 -0.17 -0.04 2.02 1.87 2dahA4 GLN 12 HG2 0.02 -0.02 -0.26 -0.04 2.40 2.10 2dahA4 GLN 12 HG3 0.04 -0.04 -0.07 -0.04 2.39 2.29 2dahA4 GLN 12 HE21 0.07 0.16 -0.08 -0.04 6.97 7.07 2dahA4 GLN 12 HE22 0.14 0.04 0.08 -0.04 7.69 7.92 2dahA4 LEU 13 H 0.08 0.17 -0.49 -0.55 8.37 7.59 2dahA4 LEU 13 HA 0.04 -0.01 0.43 -0.75 4.35 4.06 2dahA4 LEU 13 HB2 0.08 0.15 0.37 -0.04 1.64 2.20 2dahA4 LEU 13 HB3 0.06 -0.10 0.10 -0.04 1.64 1.67 2dahA4 LEU 13 HG 0.10 -0.07 0.08 -0.04 1.64 1.72 2dahA4 LEU 13 HD13 0.15 -0.05 0.05 -0.04 0.93 1.03 2dahA4 LEU 13 HD23 0.03 -0.04 0.02 -0.04 0.89 0.86 2dahA4 GLU 14 H 0.05 0.47 -0.36 -0.55 8.60 8.21 2dahA4 GLU 14 HA 0.04 0.09 0.55 -0.75 4.29 4.22 2dahA4 GLU 14 HB2 0.03 -0.02 0.01 -0.04 2.09 2.07 2dahA4 GLU 14 HB3 0.04 -0.03 0.16 -0.04 1.99 2.12 2dahA4 GLU 14 HG2 0.03 -0.01 -0.15 -0.04 2.34 2.17 2dahA4 GLU 14 HG3 0.03 -0.01 -0.20 -0.04 2.34 2.12 2dahA4 GLN 15 H 0.04 0.83 0.20 -0.55 8.47 9.00 2dahA4 GLN 15 HA 0.04 0.06 0.38 -0.75 4.36 4.10 2dahA4 GLN 15 HB2 0.04 -0.01 0.15 -0.04 2.15 2.29 2dahA4 GLN 15 HB3 0.05 -0.02 0.01 -0.04 2.02 2.01 2dahA4 GLN 15 HG2 0.03 0.02 0.05 -0.04 2.40 2.46 2dahA4 GLN 15 HG3 0.03 0.03 0.08 -0.04 2.39 2.49 2dahA4 GLN 15 HE21 0.03 0.04 0.01 -0.04 6.97 7.00 2dahA4 GLN 15 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.65 2dahA4 LEU 16 H 0.07 0.56 -0.28 -0.55 8.37 8.17 2dahA4 LEU 16 HA 0.30 0.02 0.44 -0.75 4.35 4.36 2dahA4 LEU 16 HB2 0.06 0.07 0.15 -0.04 1.64 1.88 2dahA4 LEU 16 HB3 0.14 -0.05 0.01 -0.04 1.64 1.70 2dahA4 LEU 16 HG -0.01 0.04 0.09 -0.04 1.64 1.72 2dahA4 LEU 16 HD13 -0.16 -0.04 -0.14 -0.04 0.93 0.55 2dahA4 LEU 16 HD23 -0.29 -0.02 -0.01 -0.04 0.89 0.52 2dahA4 ARG 17 H 0.09 0.47 -0.21 -0.55 8.46 8.26 2dahA4 ARG 17 HA 0.10 -0.01 0.17 -0.75 4.34 3.84 2dahA4 ARG 17 HB2 0.06 0.26 0.27 -0.04 1.90 2.44 2dahA4 ARG 17 HB3 0.05 0.12 0.13 -0.04 1.80 2.06 2dahA4 ARG 17 HG2 0.03 0.01 -0.13 -0.04 1.67 1.54 2dahA4 ARG 17 HG3 0.04 -0.08 -0.01 -0.04 1.67 1.59 2dahA4 ARG 17 HD2 0.04 -0.02 0.02 -0.04 3.22 3.21 2dahA4 ARG 17 HD3 0.03 0.00 0.00 -0.04 3.22 3.22 2dahA4 SER 18 H 0.06 0.38 -0.51 -0.55 8.46 7.85 2dahA4 SER 18 HA 0.01 0.03 0.39 -0.75 4.49 4.17 2dahA4 SER 18 HB2 0.03 0.08 0.13 -0.04 3.95 4.15 2dahA4 SER 18 HB3 0.02 0.01 -0.00 -0.04 3.93 3.92 2dahA4 MET 19 H 0.07 0.35 0.01 -0.55 8.47 8.35 2dahA4 MET 19 HA -0.05 -0.01 0.36 -0.75 4.52 4.06 2dahA4 MET 19 HB2 0.23 0.09 0.23 -0.04 2.15 2.66 2dahA4 MET 19 HB3 -0.26 -0.05 0.01 -0.04 2.03 1.68 2dahA4 MET 19 HG2 0.05 -0.00 0.07 -0.04 2.63 2.71 2dahA4 MET 19 HG3 0.16 -0.04 0.03 -0.04 2.56 2.67 2dahA4 MET 19 HE3 0.21 -0.03 -0.04 -0.04 2.10 2.20 2dahA4 GLY 20 H -0.05 0.26 -0.81 -0.55 8.43 7.28 2dahA4 GLY 20 HA2 -0.08 0.07 0.24 -0.51 4.01 3.72 2dahA4 GLY 20 HA3 -0.19 0.15 0.83 -0.51 4.01 4.28 2dahA4 PHE 21 H 0.04 0.37 -0.18 -0.55 8.34 8.01 2dahA4 PHE 21 HA -0.00 0.21 0.58 -0.75 4.62 4.65 2dahA4 PHE 21 HB2 -0.00 -0.04 -0.21 -0.04 3.15 2.85 2dahA4 PHE 21 HB3 -0.01 -0.11 0.02 -0.04 3.06 2.92 2dahA4 PHE 21 HD2 -0.01 -0.00 -0.03 -0.04 7.28 7.20 2dahA4 PHE 21 HE2 -0.01 0.07 -0.12 -0.04 7.38 7.28 2dahA4 PHE 21 HZ -0.01 0.01 -0.08 -0.04 7.32 7.20 2dahA4 LEU 22 H 0.05 0.49 -0.17 -0.55 8.37 8.19 2dahA4 LEU 22 HA 0.06 0.10 0.59 -0.75 4.35 4.34 2dahA4 LEU 22 HB2 0.02 0.03 0.17 -0.04 1.64 1.83 2dahA4 LEU 22 HB3 0.03 -0.03 0.14 -0.04 1.64 1.74 2dahA4 LEU 22 HG 0.01 0.00 0.00 -0.04 1.64 1.61 2dahA4 LEU 22 HD13 0.03 -0.03 -0.29 -0.04 0.93 0.60 2dahA4 LEU 22 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.83 2dahA4 ASN 23 H 0.10 0.46 -0.74 -0.55 8.53 7.80 2dahA4 ASN 23 HA 0.04 0.25 0.85 -0.75 4.76 5.14 2dahA4 ASN 23 HB2 0.08 0.11 -0.20 -0.04 2.88 2.82 2dahA4 ASN 23 HB3 0.05 -0.09 0.12 -0.04 2.79 2.83 2dahA4 ASN 23 HD21 0.05 0.09 -0.04 -0.04 7.03 7.08 2dahA4 ASN 23 HD22 0.02 0.05 -0.01 -0.04 7.74 7.76 2dahA4 ARG 24 H 0.04 0.26 -0.09 -0.55 8.46 8.12 2dahA4 ARG 24 HA 0.03 0.09 0.34 -0.75 4.34 4.04 2dahA4 ARG 24 HB2 0.04 0.05 0.12 -0.04 1.90 2.07 2dahA4 ARG 24 HB3 0.04 0.02 0.01 -0.04 1.80 1.83 2dahA4 ARG 24 HG2 0.07 0.02 -0.01 -0.04 1.67 1.70 2dahA4 ARG 24 HG3 0.05 0.01 0.08 -0.04 1.67 1.77 2dahA4 ARG 24 HD2 0.05 0.06 0.02 -0.04 3.22 3.31 2dahA4 ARG 24 HD3 0.04 0.00 0.02 -0.04 3.22 3.24 2dahA4 GLU 25 H 0.03 0.13 -0.16 -0.55 8.60 8.05 2dahA4 GLU 25 HA 0.03 0.05 0.31 -0.75 4.29 3.92 2dahA4 GLU 25 HB2 0.02 0.00 0.08 -0.04 2.09 2.15 2dahA4 GLU 25 HB3 0.01 0.04 -0.01 -0.04 1.99 1.99 2dahA4 GLU 25 HG2 0.01 0.04 -0.03 -0.04 2.34 2.32 2dahA4 GLU 25 HG3 0.03 -0.02 0.05 -0.04 2.34 2.36 2dahA4 ALA 26 H 0.00 0.09 -0.25 -0.55 8.40 7.70 2dahA4 ALA 26 HA -0.03 0.02 0.42 -0.75 4.34 4.00 2dahA4 ALA 26 HB3 -0.01 0.01 0.07 -0.04 1.41 1.43 2dahA4 ASN 27 H -0.04 0.84 0.04 -0.55 8.53 8.82 2dahA4 ASN 27 HA -0.17 -0.03 0.28 -0.75 4.76 4.08 2dahA4 ASN 27 HB2 -0.04 0.06 0.11 -0.04 2.88 2.97 2dahA4 ASN 27 HB3 -0.11 -0.07 -0.04 -0.04 2.79 2.53 2dahA4 ASN 27 HD21 0.03 -0.04 -0.10 -0.04 7.03 6.88 2dahA4 ASN 27 HD22 0.09 0.27 -0.12 -0.04 7.74 7.94 2dahA4 LEU 28 H -0.05 1.08 -0.18 -0.55 8.37 8.68 2dahA4 LEU 28 HA -0.27 -0.07 0.34 -0.75 4.35 3.60 2dahA4 LEU 28 HB2 0.05 0.08 0.02 -0.04 1.64 1.74 2dahA4 LEU 28 HB3 0.02 0.04 0.15 -0.04 1.64 1.81 2dahA4 LEU 28 HG 0.19 -0.08 -0.07 -0.04 1.64 1.64 2dahA4 LEU 28 HD13 0.37 -0.01 -0.11 -0.04 0.93 1.14 2dahA4 LEU 28 HD23 0.30 -0.00 -0.05 -0.04 0.89 1.09 2dahA4 GLN 29 H -0.06 0.54 0.11 -0.55 8.47 8.50 2dahA4 GLN 29 HA -0.08 -0.04 0.35 -0.75 4.36 3.84 2dahA4 GLN 29 HB2 -0.06 0.09 0.21 -0.04 2.15 2.36 2dahA4 GLN 29 HB3 -0.05 -0.02 0.01 -0.04 2.02 1.92 2dahA4 GLN 29 HG2 -0.01 -0.06 0.12 -0.04 2.40 2.41 2dahA4 GLN 29 HG3 -0.01 0.01 0.04 -0.04 2.39 2.38 2dahA4 GLN 29 HE21 0.01 -0.04 0.01 -0.04 6.97 6.92 2dahA4 GLN 29 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 2dahA4 ALA 30 H -0.13 0.84 -0.14 -0.55 8.40 8.42 2dahA4 ALA 30 HA -0.12 -0.01 0.38 -0.75 4.34 3.84 2dahA4 ALA 30 HB3 -0.15 0.02 0.02 -0.04 1.41 1.26 2dahA4 LEU 31 H -0.33 1.01 0.07 -0.55 8.37 8.57 2dahA4 LEU 31 HA -0.30 -0.07 0.49 -0.75 4.35 3.72 2dahA4 LEU 31 HB2 -0.87 0.22 0.26 -0.04 1.64 1.20 2dahA4 LEU 31 HB3 -1.16 -0.18 -0.00 -0.04 1.64 0.26 2dahA4 LEU 31 HG -0.27 0.06 0.05 -0.04 1.64 1.44 2dahA4 LEU 31 HD13 -0.17 -0.06 -0.21 -0.04 0.93 0.45 2dahA4 LEU 31 HD23 -0.12 -0.10 -0.20 -0.04 0.89 0.43 2dahA4 ILE 32 H -0.55 0.96 -0.01 -0.55 8.25 8.11 2dahA4 ILE 32 HA -0.12 -0.07 0.30 -0.75 4.18 3.54 2dahA4 ILE 32 HB -0.12 0.20 0.14 -0.04 1.89 2.06 2dahA4 ILE 32 HG12 0.15 -0.06 -0.04 -0.04 1.49 1.50 2dahA4 ILE 32 HG13 -0.55 0.01 -0.05 -0.04 1.21 0.57 2dahA4 ILE 32 HG23 0.02 -0.02 -0.05 -0.04 0.93 0.84 2dahA4 ILE 32 HD13 0.01 -0.05 -0.29 -0.04 0.88 0.51 2dahA4 ALA 33 H -0.15 0.59 -0.28 -0.55 8.40 8.01 2dahA4 ALA 33 HA -0.05 0.01 0.47 -0.75 4.34 4.01 2dahA4 ALA 33 HB3 -0.07 0.01 0.11 -0.04 1.41 1.41 2dahA4 THR 34 H -0.13 0.48 -0.07 -0.55 8.28 8.00 2dahA4 THR 34 HA -0.05 0.15 0.67 -0.75 4.39 4.41 2dahA4 THR 34 HB -0.06 -0.14 0.14 -0.04 4.32 4.22 2dahA4 THR 34 HG23 -0.08 0.07 -0.16 -0.04 1.22 1.00 2dahA4 GLY 35 H -0.03 0.42 -0.82 -0.55 8.43 7.45 2dahA4 GLY 35 HA2 0.05 0.06 0.28 -0.51 4.01 3.89 2dahA4 GLY 35 HA3 0.02 -0.03 0.29 -0.51 4.01 3.78 2dahA4 GLY 36 H -0.09 0.85 -0.66 -0.55 8.43 7.99 2dahA4 GLY 36 HA2 -0.11 -0.13 0.18 -0.51 4.01 3.44 2dahA4 GLY 36 HA3 0.31 0.01 0.57 -0.51 4.01 4.38 2dahA4 ASP 37 H -0.10 0.16 0.17 -0.55 8.40 8.08 2dahA4 ASP 37 HA -0.01 0.21 1.02 -0.75 4.63 5.10 2dahA4 ASP 37 HB2 -0.03 0.48 0.02 -0.04 2.71 3.14 2dahA4 ASP 37 HB3 -0.05 -0.18 0.02 -0.04 2.70 2.45 2dahA4 VAL 38 H -0.02 0.16 0.16 -0.55 8.24 8.00 2dahA4 VAL 38 HA -0.09 0.21 0.75 -0.75 4.13 4.24 2dahA4 VAL 38 HB -0.01 -0.03 0.19 -0.04 2.12 2.23 2dahA4 VAL 38 HG13 0.00 0.04 -0.12 -0.04 0.97 0.84 2dahA4 VAL 38 HG23 -0.00 0.04 -0.03 -0.04 0.95 0.91 2dahA4 ASP 39 H -0.02 0.13 0.13 -0.55 8.40 8.10 2dahA4 ASP 39 HA -0.00 0.12 0.33 -0.75 4.63 4.32 2dahA4 ASP 39 HB2 -0.01 -0.02 0.18 -0.04 2.71 2.82 2dahA4 ASP 39 HB3 -0.01 0.05 0.02 -0.04 2.70 2.72 2dahA4 ALA 40 H -0.03 0.05 -0.23 -0.55 8.40 7.65 2dahA4 ALA 40 HA -0.03 0.10 0.32 -0.75 4.34 3.98 2dahA4 ALA 40 HB3 -0.04 0.03 0.00 -0.04 1.41 1.36 2dahA4 ALA 41 H -0.09 0.03 -0.60 -0.55 8.40 7.20 2dahA4 ALA 41 HA -0.14 0.03 0.31 -0.75 4.34 3.79 2dahA4 ALA 41 HB3 -0.20 -0.01 0.17 -0.04 1.41 1.33 2dahA4 VAL 42 H -0.13 1.02 0.00 -0.55 8.24 8.58 2dahA4 VAL 42 HA -0.27 -0.03 0.33 -0.75 4.13 3.40 2dahA4 VAL 42 HB 0.00 0.15 0.15 -0.04 2.12 2.38 2dahA4 VAL 42 HG13 0.18 -0.01 -0.12 -0.04 0.97 0.98 2dahA4 VAL 42 HG23 0.03 0.01 -0.04 -0.04 0.95 0.91 2dahA4 GLU 43 H -0.03 0.56 -0.18 -0.55 8.60 8.41 2dahA4 GLU 43 HA 0.01 -0.03 0.30 -0.75 4.29 3.81 2dahA4 GLU 43 HB2 -0.02 0.20 0.15 -0.04 2.09 2.37 2dahA4 GLU 43 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.92 2dahA4 GLU 43 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 2dahA4 GLU 43 HG3 -0.01 -0.07 -0.04 -0.04 2.34 2.19 2dahA4 LYS 44 H -0.06 0.46 -0.49 -0.55 8.42 7.77 2dahA4 LYS 44 HA -0.03 0.06 0.69 -0.75 4.32 4.29 2dahA4 LYS 44 HB2 -0.09 0.05 0.23 -0.04 1.87 2.02 2dahA4 LYS 44 HB3 -0.06 -0.08 0.02 -0.04 1.79 1.64 2dahA4 LYS 44 HG2 -0.04 -0.02 -0.10 -0.04 1.46 1.25 2dahA4 LYS 44 HG3 -0.06 0.10 -0.06 -0.04 1.46 1.40 2dahA4 LYS 44 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.55 2dahA4 LYS 44 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 2dahA4 LYS 44 HE2 -0.04 -0.01 -0.08 -0.04 2.99 2.82 2dahA4 LYS 44 HE3 -0.04 -0.00 -0.05 -0.04 2.99 2.86 2dahA4 LEU 45 H -0.13 0.81 0.20 -0.55 8.37 8.71 2dahA4 LEU 45 HA -0.04 -0.08 0.33 -0.75 4.35 3.81 2dahA4 LEU 45 HB2 -0.44 0.00 0.03 -0.04 1.64 1.19 2dahA4 LEU 45 HB3 -0.07 0.05 -0.03 -0.04 1.64 1.54 2dahA4 LEU 45 HG -0.26 0.01 -0.04 -0.04 1.64 1.31 2dahA4 LEU 45 HD13 -0.90 -0.04 -0.09 -0.04 0.93 -0.14 2dahA4 LEU 45 HD23 -0.09 -0.02 -0.11 -0.04 0.89 0.64 2dahA4 ARG 46 H 0.06 0.88 -0.31 -0.55 8.46 8.53 2dahA4 ARG 46 HA 0.15 0.04 0.14 -0.75 4.34 3.90 2dahA4 ARG 46 HB2 0.06 0.13 -0.03 -0.04 1.90 2.01 2dahA4 ARG 46 HB3 0.05 -0.06 -0.18 -0.04 1.80 1.57 2dahA4 ARG 46 HG2 0.12 -0.02 -0.15 -0.04 1.67 1.57 2dahA4 ARG 46 HG3 0.19 0.00 -0.12 -0.04 1.67 1.70 2dahA4 ARG 46 HD2 0.05 0.01 -0.13 -0.04 3.22 3.11 2dahA4 ARG 46 HD3 0.04 -0.09 -0.11 -0.04 3.22 3.02 2dahA4 GLN 47 H 0.02 0.28 -0.22 -0.55 8.47 8.01 2dahA4 GLN 47 HA 0.02 -0.04 0.30 -0.75 4.36 3.88 2dahA4 GLN 47 HB2 -0.00 0.10 0.21 -0.04 2.15 2.42 2dahA4 GLN 47 HB3 0.00 -0.08 0.00 -0.04 2.02 1.91 2dahA4 GLN 47 HG2 0.01 -0.08 0.05 -0.04 2.40 2.34 2dahA4 GLN 47 HG3 0.01 0.27 0.19 -0.04 2.39 2.81 2dahA4 GLN 47 HE21 -0.01 0.16 0.08 -0.04 6.97 7.16 2dahA4 GLN 47 HE22 -0.01 -0.10 -0.00 -0.04 7.69 7.54 2dahA4 SER 48 H 0.01 0.45 -0.20 -0.55 8.46 8.18 2dahA4 SER 48 HA 0.01 -0.06 0.36 -0.75 4.49 4.05 2dahA4 SER 48 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 2dahA4 SER 48 HB3 0.02 -0.02 0.02 -0.04 3.93 3.91 2dahA4 SER 49 H 0.06 0.86 0.11 -0.55 8.46 8.94 2dahA4 SER 49 HA 0.03 0.12 0.56 -0.75 4.49 4.44 2dahA4 SER 49 HB2 0.04 -0.13 -0.13 -0.04 3.95 3.69 2dahA4 SER 49 HB3 0.03 -0.06 -0.06 -0.04 3.93 3.80 2dahA4 GLY 50 H 0.02 0.13 0.14 -0.55 8.43 8.17 2dahA4 GLY 50 HA2 -0.03 0.02 0.31 -0.51 4.01 3.80 2dahA4 GLY 50 HA3 0.02 0.15 0.63 -0.51 4.01 4.30 2dahA4 PRO 51 HA -0.02 0.12 0.56 -0.51 4.44 4.60 2dahA4 PRO 51 HB2 -0.03 0.01 0.19 -0.04 2.28 2.41 2dahA4 PRO 51 HB3 -0.03 0.01 0.12 -0.04 2.02 2.08 2dahA4 PRO 51 HG2 -0.08 0.04 0.12 -0.04 2.03 2.07 2dahA4 PRO 51 HG3 -0.07 0.03 0.10 -0.04 2.03 2.06 2dahA4 PRO 51 HD2 -0.12 0.12 0.10 -0.04 3.68 3.74 2dahA4 PRO 51 HD3 -0.08 0.10 0.17 -0.04 3.65 3.79 2dahA4 SER 52 H 0.00 0.49 0.19 -0.55 8.46 8.59 2dahA4 SER 52 HA 0.01 0.02 0.45 -0.75 4.49 4.21 2dahA4 SER 52 HB2 0.01 0.20 0.01 -0.04 3.95 4.13 2dahA4 SER 52 HB3 0.01 0.00 -0.13 -0.04 3.93 3.77 2dahA4 SER 53 H 0.01 0.00 0.04 -0.55 8.46 7.96 2dahA4 SER 53 HA 0.00 0.13 0.49 -0.75 4.49 4.35 2dahA4 SER 53 HB2 -0.00 0.18 -0.16 -0.04 3.95 3.93 2dahA4 SER 53 HB3 -0.00 -0.11 -0.03 -0.04 3.93 3.75 2dahA4 GLY 54 H 0.00 0.10 0.06 -0.55 8.43 8.04 2dahA4 GLY 54 HA2 0.01 0.05 0.16 -0.51 4.01 3.72 2dahA4 GLY 54 HA3 0.00 0.28 0.72 -0.51 4.01 4.50