============================================================================= 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 -0.199 11.280 2.324 -99.200 -91.000 PHE 9 1.000 -1.131 7.601 1.884 -99.200 -91.000 PHE 21 1.000 -0.600 -6.221 -0.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dahA12 GLY 1 HA2 0.00 -0.07 0.18 -0.51 4.01 3.62 2dahA12 GLY 1 HA3 0.00 -0.02 0.08 -0.51 4.01 3.56 2dahA12 SER 2 H 0.00 0.09 0.06 -0.55 8.46 8.07 2dahA12 SER 2 HA 0.00 0.10 0.62 -0.75 4.49 4.46 2dahA12 SER 2 HB2 -0.00 0.00 0.04 -0.04 3.95 3.95 2dahA12 SER 2 HB3 0.00 0.01 0.09 -0.04 3.93 3.99 2dahA12 SER 3 H -0.00 0.39 0.30 -0.55 8.46 8.60 2dahA12 SER 3 HA -0.00 0.05 0.36 -0.75 4.49 4.15 2dahA12 SER 3 HB2 -0.00 0.01 -0.52 -0.04 3.95 3.39 2dahA12 SER 3 HB3 -0.00 -0.06 -0.16 -0.04 3.93 3.66 2dahA12 GLY 4 H -0.01 0.22 0.04 -0.55 8.43 8.14 2dahA12 GLY 4 HA2 -0.00 0.13 0.90 -0.51 4.01 4.53 2dahA12 GLY 4 HA3 -0.01 0.06 0.33 -0.51 4.01 3.88 2dahA12 SER 5 H -0.00 0.20 -0.03 -0.55 8.46 8.08 2dahA12 SER 5 HA -0.01 0.14 0.41 -0.75 4.49 4.28 2dahA12 SER 5 HB2 -0.00 0.06 0.06 -0.04 3.95 4.03 2dahA12 SER 5 HB3 -0.00 -0.12 -0.00 -0.04 3.93 3.76 2dahA12 SER 6 H -0.01 0.01 0.01 -0.55 8.46 7.93 2dahA12 SER 6 HA -0.01 -0.10 0.36 -0.75 4.49 3.99 2dahA12 SER 6 HB2 -0.02 0.04 0.10 -0.04 3.95 4.03 2dahA12 SER 6 HB3 -0.01 -0.07 -0.05 -0.04 3.93 3.76 2dahA12 GLY 7 H -0.00 -0.10 -0.07 -0.55 8.43 7.71 2dahA12 GLY 7 HA2 -0.04 0.23 0.36 -0.51 4.01 4.05 2dahA12 GLY 7 HA3 -0.01 -0.12 0.27 -0.51 4.01 3.65 2dahA12 HIS 8 H -0.02 0.06 0.07 -0.55 8.41 7.97 2dahA12 HIS 8 HA -0.29 0.29 0.71 -0.75 4.63 4.58 2dahA12 HIS 8 HB2 -0.31 0.04 0.10 -0.04 3.26 3.05 2dahA12 HIS 8 HB3 -0.69 -0.15 0.15 -0.04 3.20 2.47 2dahA12 HIS 8 HD2 -0.26 -0.00 -0.01 -0.04 6.97 6.65 2dahA12 HIS 8 HE1 -0.12 0.05 -0.04 -0.04 7.75 7.60 2dahA12 PHE 9 H -0.11 0.14 0.00 -0.55 8.34 7.82 2dahA12 PHE 9 HA 0.01 0.26 0.86 -0.75 4.62 4.99 2dahA12 PHE 9 HB2 -0.05 0.03 0.15 -0.04 3.15 3.23 2dahA12 PHE 9 HB3 -0.06 -0.03 0.09 -0.04 3.06 3.02 2dahA12 PHE 9 HD2 -0.11 0.02 -0.06 -0.04 7.28 7.08 2dahA12 PHE 9 HE2 -0.26 0.09 -0.14 -0.04 7.38 7.03 2dahA12 PHE 9 HZ -0.46 0.10 -0.12 -0.04 7.32 6.79 2dahA12 GLN 10 H 0.07 0.29 -0.43 -0.55 8.47 7.85 2dahA12 GLN 10 HA 0.06 0.19 0.50 -0.75 4.36 4.36 2dahA12 GLN 10 HB2 0.03 0.03 0.01 -0.04 2.15 2.18 2dahA12 GLN 10 HB3 0.03 0.02 0.04 -0.04 2.02 2.08 2dahA12 GLN 10 HG2 0.03 -0.02 -0.10 -0.04 2.40 2.27 2dahA12 GLN 10 HG3 0.03 0.03 -0.26 -0.04 2.39 2.15 2dahA12 GLN 10 HE21 0.02 0.02 -0.07 -0.04 6.97 6.90 2dahA12 GLN 10 HE22 0.01 0.07 -0.02 -0.04 7.69 7.71 2dahA12 VAL 11 H 0.05 0.20 0.03 -0.55 8.24 7.97 2dahA12 VAL 11 HA 0.04 0.11 0.35 -0.75 4.13 3.87 2dahA12 VAL 11 HB 0.05 -0.01 0.08 -0.04 2.12 2.21 2dahA12 VAL 11 HG13 0.03 0.03 -0.03 -0.04 0.97 0.96 2dahA12 VAL 11 HG23 0.03 0.03 0.08 -0.04 0.95 1.05 2dahA12 GLN 12 H 0.08 0.11 -0.38 -0.55 8.47 7.73 2dahA12 GLN 12 HA 0.03 0.04 0.31 -0.75 4.36 3.99 2dahA12 GLN 12 HB2 0.08 0.01 -0.11 -0.04 2.15 2.09 2dahA12 GLN 12 HB3 -0.02 0.03 -0.17 -0.04 2.02 1.82 2dahA12 GLN 12 HG2 0.01 -0.06 -0.19 -0.04 2.40 2.12 2dahA12 GLN 12 HG3 0.05 -0.05 -0.05 -0.04 2.39 2.30 2dahA12 GLN 12 HE21 0.06 -0.04 0.05 -0.04 6.97 7.00 2dahA12 GLN 12 HE22 0.16 0.08 0.11 -0.04 7.69 8.00 2dahA12 LEU 13 H 0.07 0.25 -0.44 -0.55 8.37 7.71 2dahA12 LEU 13 HA 0.02 -0.01 0.40 -0.75 4.35 4.02 2dahA12 LEU 13 HB2 0.07 0.10 0.34 -0.04 1.64 2.10 2dahA12 LEU 13 HB3 0.05 -0.08 0.08 -0.04 1.64 1.66 2dahA12 LEU 13 HG 0.08 -0.02 0.09 -0.04 1.64 1.75 2dahA12 LEU 13 HD13 0.10 -0.08 -0.00 -0.04 0.93 0.91 2dahA12 LEU 13 HD23 0.01 -0.03 0.00 -0.04 0.89 0.83 2dahA12 GLU 14 H 0.05 0.41 -0.49 -0.55 8.60 8.02 2dahA12 GLU 14 HA 0.04 0.08 0.58 -0.75 4.29 4.24 2dahA12 GLU 14 HB2 0.03 -0.05 -0.01 -0.04 2.09 2.02 2dahA12 GLU 14 HB3 0.04 0.04 0.19 -0.04 1.99 2.22 2dahA12 GLU 14 HG2 0.03 0.00 -0.16 -0.04 2.34 2.17 2dahA12 GLU 14 HG3 0.03 -0.02 -0.20 -0.04 2.34 2.11 2dahA12 GLN 15 H 0.04 0.77 0.21 -0.55 8.47 8.94 2dahA12 GLN 15 HA 0.04 0.04 0.36 -0.75 4.36 4.05 2dahA12 GLN 15 HB2 0.04 0.01 0.13 -0.04 2.15 2.29 2dahA12 GLN 15 HB3 0.05 -0.02 -0.02 -0.04 2.02 1.99 2dahA12 GLN 15 HG2 0.03 0.02 0.05 -0.04 2.40 2.46 2dahA12 GLN 15 HG3 0.03 0.00 0.04 -0.04 2.39 2.43 2dahA12 GLN 15 HE21 0.03 -0.03 -0.08 -0.04 6.97 6.84 2dahA12 GLN 15 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.65 2dahA12 LEU 16 H 0.07 0.53 -0.37 -0.55 8.37 8.06 2dahA12 LEU 16 HA 0.30 0.02 0.42 -0.75 4.35 4.33 2dahA12 LEU 16 HB2 0.07 0.08 0.11 -0.04 1.64 1.86 2dahA12 LEU 16 HB3 0.17 -0.04 -0.01 -0.04 1.64 1.72 2dahA12 LEU 16 HG -0.00 0.08 0.05 -0.04 1.64 1.73 2dahA12 LEU 16 HD13 -0.17 -0.04 -0.13 -0.04 0.93 0.55 2dahA12 LEU 16 HD23 -0.21 -0.02 -0.04 -0.04 0.89 0.58 2dahA12 ARG 17 H 0.10 0.40 -0.20 -0.55 8.46 8.21 2dahA12 ARG 17 HA 0.10 0.09 0.15 -0.75 4.34 3.93 2dahA12 ARG 17 HB2 0.06 0.15 0.24 -0.04 1.90 2.31 2dahA12 ARG 17 HB3 0.04 0.12 0.12 -0.04 1.80 2.04 2dahA12 ARG 17 HG2 0.03 -0.01 -0.12 -0.04 1.67 1.52 2dahA12 ARG 17 HG3 0.04 -0.07 -0.04 -0.04 1.67 1.55 2dahA12 ARG 17 HD2 0.03 -0.06 0.01 -0.04 3.22 3.17 2dahA12 ARG 17 HD3 0.04 0.04 0.04 -0.04 3.22 3.29 2dahA12 SER 18 H 0.05 0.35 -0.52 -0.55 8.46 7.80 2dahA12 SER 18 HA 0.00 0.03 0.40 -0.75 4.49 4.17 2dahA12 SER 18 HB2 0.03 0.09 0.12 -0.04 3.95 4.15 2dahA12 SER 18 HB3 0.01 0.00 -0.04 -0.04 3.93 3.86 2dahA12 MET 19 H 0.05 0.35 -0.02 -0.55 8.47 8.31 2dahA12 MET 19 HA -0.07 -0.00 0.36 -0.75 4.52 4.05 2dahA12 MET 19 HB2 0.19 0.10 0.20 -0.04 2.15 2.61 2dahA12 MET 19 HB3 -0.25 -0.04 0.02 -0.04 2.03 1.72 2dahA12 MET 19 HG2 0.04 -0.01 0.05 -0.04 2.63 2.67 2dahA12 MET 19 HG3 0.15 -0.05 0.01 -0.04 2.56 2.63 2dahA12 MET 19 HE3 0.16 -0.03 -0.06 -0.04 2.10 2.14 2dahA12 GLY 20 H -0.09 0.26 -0.89 -0.55 8.43 7.16 2dahA12 GLY 20 HA2 -0.11 0.05 0.23 -0.51 4.01 3.68 2dahA12 GLY 20 HA3 -0.24 0.11 0.82 -0.51 4.01 4.19 2dahA12 PHE 21 H -0.01 0.37 -0.18 -0.55 8.34 7.97 2dahA12 PHE 21 HA -0.00 0.22 0.71 -0.75 4.62 4.79 2dahA12 PHE 21 HB2 -0.00 -0.08 -0.31 -0.04 3.15 2.71 2dahA12 PHE 21 HB3 -0.01 -0.09 -0.02 -0.04 3.06 2.90 2dahA12 PHE 21 HD2 -0.01 -0.02 -0.05 -0.04 7.28 7.16 2dahA12 PHE 21 HE2 -0.01 0.09 -0.13 -0.04 7.38 7.28 2dahA12 PHE 21 HZ -0.01 0.02 -0.10 -0.04 7.32 7.19 2dahA12 LEU 22 H 0.06 0.40 -0.11 -0.55 8.37 8.18 2dahA12 LEU 22 HA 0.06 0.15 0.67 -0.75 4.35 4.48 2dahA12 LEU 22 HB2 0.03 0.02 0.13 -0.04 1.64 1.78 2dahA12 LEU 22 HB3 0.03 -0.01 0.14 -0.04 1.64 1.75 2dahA12 LEU 22 HG 0.01 0.01 -0.01 -0.04 1.64 1.60 2dahA12 LEU 22 HD13 0.01 -0.02 -0.39 -0.04 0.93 0.50 2dahA12 LEU 22 HD23 -0.01 0.07 -0.04 -0.04 0.89 0.88 2dahA12 ASN 23 H 0.11 0.19 -0.87 -0.55 8.53 7.42 2dahA12 ASN 23 HA 0.04 0.27 0.98 -0.75 4.76 5.29 2dahA12 ASN 23 HB2 0.09 0.09 0.02 -0.04 2.88 3.04 2dahA12 ASN 23 HB3 0.03 -0.22 0.15 -0.04 2.79 2.71 2dahA12 ASN 23 HD21 0.02 -0.27 0.01 -0.04 7.03 6.75 2dahA12 ASN 23 HD22 0.02 0.10 0.00 -0.04 7.74 7.82 2dahA12 ARG 24 H 0.03 0.30 -0.12 -0.55 8.46 8.13 2dahA12 ARG 24 HA 0.03 0.10 0.32 -0.75 4.34 4.03 2dahA12 ARG 24 HB2 0.03 0.08 0.12 -0.04 1.90 2.09 2dahA12 ARG 24 HB3 0.02 -0.01 0.05 -0.04 1.80 1.83 2dahA12 ARG 24 HG2 0.03 0.01 -0.02 -0.04 1.67 1.66 2dahA12 ARG 24 HG3 0.04 -0.04 0.05 -0.04 1.67 1.68 2dahA12 ARG 24 HD2 0.04 0.06 0.02 -0.04 3.22 3.29 2dahA12 ARG 24 HD3 0.03 0.04 0.01 -0.04 3.22 3.26 2dahA12 GLU 25 H 0.02 0.14 -0.10 -0.55 8.60 8.11 2dahA12 GLU 25 HA 0.01 0.06 0.33 -0.75 4.29 3.93 2dahA12 GLU 25 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 2dahA12 GLU 25 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 2dahA12 GLU 25 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 2dahA12 GLU 25 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 2dahA12 ALA 26 H 0.00 0.06 -0.22 -0.55 8.40 7.70 2dahA12 ALA 26 HA -0.03 0.04 0.36 -0.75 4.34 3.96 2dahA12 ALA 26 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 2dahA12 ASN 27 H -0.03 0.99 -0.01 -0.55 8.53 8.94 2dahA12 ASN 27 HA -0.18 -0.03 0.31 -0.75 4.76 4.10 2dahA12 ASN 27 HB2 -0.03 0.04 0.17 -0.04 2.88 3.03 2dahA12 ASN 27 HB3 -0.09 -0.09 -0.02 -0.04 2.79 2.55 2dahA12 ASN 27 HD21 0.04 -0.07 -0.27 -0.04 7.03 6.68 2dahA12 ASN 27 HD22 0.10 0.10 -0.37 -0.04 7.74 7.53 2dahA12 LEU 28 H -0.03 1.12 -0.01 -0.55 8.37 8.91 2dahA12 LEU 28 HA -0.07 -0.09 0.38 -0.75 4.35 3.82 2dahA12 LEU 28 HB2 0.03 0.11 0.10 -0.04 1.64 1.84 2dahA12 LEU 28 HB3 0.01 0.05 0.16 -0.04 1.64 1.82 2dahA12 LEU 28 HG 0.23 -0.07 0.01 -0.04 1.64 1.77 2dahA12 LEU 28 HD13 0.13 -0.02 -0.01 -0.04 0.93 0.98 2dahA12 LEU 28 HD23 0.09 0.01 -0.04 -0.04 0.89 0.90 2dahA12 GLN 29 H -0.04 0.68 0.08 -0.55 8.47 8.65 2dahA12 GLN 29 HA -0.05 -0.03 0.36 -0.75 4.36 3.89 2dahA12 GLN 29 HB2 -0.05 0.15 0.21 -0.04 2.15 2.42 2dahA12 GLN 29 HB3 -0.04 -0.03 0.02 -0.04 2.02 1.92 2dahA12 GLN 29 HG2 -0.01 0.01 0.10 -0.04 2.40 2.45 2dahA12 GLN 29 HG3 -0.02 -0.04 -0.02 -0.04 2.39 2.27 2dahA12 GLN 29 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.90 2dahA12 GLN 29 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2dahA12 ALA 30 H -0.12 0.77 -0.15 -0.55 8.40 8.36 2dahA12 ALA 30 HA -0.12 -0.00 0.46 -0.75 4.34 3.93 2dahA12 ALA 30 HB3 -0.17 0.01 0.12 -0.04 1.41 1.34 2dahA12 LEU 31 H -0.26 0.92 0.17 -0.55 8.37 8.65 2dahA12 LEU 31 HA -0.36 -0.06 0.53 -0.75 4.35 3.70 2dahA12 LEU 31 HB2 -0.54 0.17 0.21 -0.04 1.64 1.44 2dahA12 LEU 31 HB3 -1.20 -0.16 0.06 -0.04 1.64 0.30 2dahA12 LEU 31 HG -0.26 0.06 0.03 -0.04 1.64 1.43 2dahA12 LEU 31 HD13 -0.11 -0.02 -0.26 -0.04 0.93 0.51 2dahA12 LEU 31 HD23 -0.20 -0.08 -0.21 -0.04 0.89 0.36 2dahA12 ILE 32 H -0.29 0.79 -0.25 -0.55 8.25 7.95 2dahA12 ILE 32 HA -0.24 -0.04 0.47 -0.75 4.18 3.62 2dahA12 ILE 32 HB -0.08 0.18 0.16 -0.04 1.89 2.11 2dahA12 ILE 32 HG12 0.19 -0.05 -0.06 -0.04 1.49 1.53 2dahA12 ILE 32 HG13 -0.14 0.04 -0.12 -0.04 1.21 0.95 2dahA12 ILE 32 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2dahA12 ILE 32 HD13 0.03 -0.05 -0.26 -0.04 0.88 0.56 2dahA12 ALA 33 H -0.13 0.66 0.09 -0.55 8.40 8.47 2dahA12 ALA 33 HA -0.05 0.01 0.41 -0.75 4.34 3.95 2dahA12 ALA 33 HB3 -0.07 -0.01 0.13 -0.04 1.41 1.42 2dahA12 THR 34 H -0.14 0.65 0.01 -0.55 8.28 8.25 2dahA12 THR 34 HA -0.07 0.06 0.42 -0.75 4.39 4.05 2dahA12 THR 34 HB -0.09 -0.12 -0.01 -0.04 4.32 4.06 2dahA12 THR 34 HG23 -0.11 -0.04 -0.15 -0.04 1.22 0.88 2dahA12 GLY 35 H -0.20 0.48 -0.03 -0.55 8.43 8.14 2dahA12 GLY 35 HA2 -0.03 0.09 0.28 -0.51 4.01 3.84 2dahA12 GLY 35 HA3 -0.01 0.17 0.87 -0.51 4.01 4.52 2dahA12 GLY 36 H -0.40 0.69 0.36 -0.55 8.43 8.53 2dahA12 GLY 36 HA2 -0.38 -0.08 0.30 -0.51 4.01 3.35 2dahA12 GLY 36 HA3 0.18 0.16 0.64 -0.51 4.01 4.48 2dahA12 ASP 37 H -0.18 0.14 0.10 -0.55 8.40 7.91 2dahA12 ASP 37 HA -0.03 0.26 0.98 -0.75 4.63 5.08 2dahA12 ASP 37 HB2 -0.05 0.21 -0.24 -0.04 2.71 2.59 2dahA12 ASP 37 HB3 -0.08 -0.06 -0.04 -0.04 2.70 2.48 2dahA12 VAL 38 H -0.03 0.19 0.13 -0.55 8.24 7.98 2dahA12 VAL 38 HA -0.10 0.19 0.68 -0.75 4.13 4.15 2dahA12 VAL 38 HB -0.01 -0.03 0.18 -0.04 2.12 2.21 2dahA12 VAL 38 HG13 0.01 0.04 -0.15 -0.04 0.97 0.83 2dahA12 VAL 38 HG23 -0.01 0.04 -0.04 -0.04 0.95 0.90 2dahA12 ASP 39 H -0.02 0.14 0.10 -0.55 8.40 8.08 2dahA12 ASP 39 HA 0.00 0.11 0.31 -0.75 4.63 4.30 2dahA12 ASP 39 HB2 -0.00 0.02 0.14 -0.04 2.71 2.82 2dahA12 ASP 39 HB3 -0.01 -0.03 0.04 -0.04 2.70 2.66 2dahA12 ALA 40 H -0.04 -0.01 -0.45 -0.55 8.40 7.35 2dahA12 ALA 40 HA -0.04 0.12 0.35 -0.75 4.34 4.02 2dahA12 ALA 40 HB3 -0.05 0.03 -0.03 -0.04 1.41 1.31 2dahA12 ALA 41 H -0.11 0.14 -0.37 -0.55 8.40 7.52 2dahA12 ALA 41 HA -0.15 0.01 0.30 -0.75 4.34 3.75 2dahA12 ALA 41 HB3 -0.22 0.00 0.14 -0.04 1.41 1.28 2dahA12 VAL 42 H -0.11 0.78 -0.19 -0.55 8.24 8.16 2dahA12 VAL 42 HA -0.16 -0.01 0.30 -0.75 4.13 3.50 2dahA12 VAL 42 HB 0.01 0.21 0.11 -0.04 2.12 2.41 2dahA12 VAL 42 HG13 0.14 0.00 -0.15 -0.04 0.97 0.92 2dahA12 VAL 42 HG23 0.11 -0.04 -0.08 -0.04 0.95 0.90 2dahA12 GLU 43 H -0.03 0.44 -0.15 -0.55 8.60 8.32 2dahA12 GLU 43 HA 0.01 -0.02 0.32 -0.75 4.29 3.85 2dahA12 GLU 43 HB2 -0.03 0.20 0.17 -0.04 2.09 2.40 2dahA12 GLU 43 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.92 2dahA12 GLU 43 HG2 -0.00 -0.00 0.09 -0.04 2.34 2.39 2dahA12 GLU 43 HG3 -0.01 -0.07 0.02 -0.04 2.34 2.24 2dahA12 LYS 44 H -0.07 0.42 -0.42 -0.55 8.42 7.80 2dahA12 LYS 44 HA -0.03 0.05 0.64 -0.75 4.32 4.22 2dahA12 LYS 44 HB2 -0.09 0.05 0.18 -0.04 1.87 1.97 2dahA12 LYS 44 HB3 -0.08 -0.06 0.04 -0.04 1.79 1.66 2dahA12 LYS 44 HG2 -0.05 -0.03 -0.00 -0.04 1.46 1.34 2dahA12 LYS 44 HG3 -0.04 0.00 0.02 -0.04 1.46 1.40 2dahA12 LYS 44 HD2 -0.04 0.00 -0.12 -0.04 1.69 1.49 2dahA12 LYS 44 HD3 -0.06 -0.03 -0.10 -0.04 1.68 1.44 2dahA12 LYS 44 HE2 -0.04 0.00 -0.06 -0.04 2.99 2.84 2dahA12 LYS 44 HE3 -0.03 0.00 -0.05 -0.04 2.99 2.87 2dahA12 LEU 45 H -0.14 0.80 0.22 -0.55 8.37 8.70 2dahA12 LEU 45 HA -0.05 -0.09 0.32 -0.75 4.35 3.77 2dahA12 LEU 45 HB2 -0.40 0.00 0.02 -0.04 1.64 1.22 2dahA12 LEU 45 HB3 -0.07 0.08 -0.05 -0.04 1.64 1.56 2dahA12 LEU 45 HG -0.29 -0.02 -0.01 -0.04 1.64 1.28 2dahA12 LEU 45 HD13 -1.17 -0.04 -0.10 -0.04 0.93 -0.42 2dahA12 LEU 45 HD23 -0.10 -0.01 -0.12 -0.04 0.89 0.61 2dahA12 ARG 46 H 0.04 0.84 -0.36 -0.55 8.46 8.42 2dahA12 ARG 46 HA 0.12 0.11 0.12 -0.75 4.34 3.93 2dahA12 ARG 46 HB2 0.04 0.09 0.00 -0.04 1.90 2.00 2dahA12 ARG 46 HB3 0.04 -0.07 -0.13 -0.04 1.80 1.60 2dahA12 ARG 46 HG2 0.12 -0.05 -0.05 -0.04 1.67 1.65 2dahA12 ARG 46 HG3 0.18 0.04 -0.07 -0.04 1.67 1.78 2dahA12 ARG 46 HD2 0.07 -0.08 -0.18 -0.04 3.22 2.99 2dahA12 ARG 46 HD3 0.04 0.00 -0.08 -0.04 3.22 3.14 2dahA12 GLN 47 H 0.01 0.32 -0.16 -0.55 8.47 8.10 2dahA12 GLN 47 HA 0.01 -0.06 0.30 -0.75 4.36 3.86 2dahA12 GLN 47 HB2 -0.01 0.09 0.26 -0.04 2.15 2.45 2dahA12 GLN 47 HB3 -0.00 -0.09 0.01 -0.04 2.02 1.90 2dahA12 GLN 47 HG2 -0.00 -0.10 0.07 -0.04 2.40 2.33 2dahA12 GLN 47 HG3 0.00 0.15 0.20 -0.04 2.39 2.70 2dahA12 GLN 47 HE21 -0.01 0.12 0.04 -0.04 6.97 7.08 2dahA12 GLN 47 HE22 -0.01 -0.15 -0.11 -0.04 7.69 7.38 2dahA12 SER 48 H 0.00 0.41 -0.20 -0.55 8.46 8.13 2dahA12 SER 48 HA 0.00 -0.04 0.39 -0.75 4.49 4.09 2dahA12 SER 48 HB2 -0.01 -0.08 0.04 -0.04 3.95 3.87 2dahA12 SER 48 HB3 0.01 0.07 0.09 -0.04 3.93 4.06 2dahA12 SER 49 H 0.05 0.86 0.02 -0.55 8.46 8.84 2dahA12 SER 49 HA 0.03 0.05 0.72 -0.75 4.49 4.54 2dahA12 SER 49 HB2 0.04 -0.16 -0.14 -0.04 3.95 3.65 2dahA12 SER 49 HB3 0.06 0.02 -0.02 -0.04 3.93 3.95 2dahA12 GLY 50 H 0.02 0.05 0.06 -0.55 8.43 8.02 2dahA12 GLY 50 HA2 0.06 0.01 0.49 -0.51 4.01 4.07 2dahA12 GLY 50 HA3 0.02 -0.01 0.39 -0.51 4.01 3.90 2dahA12 PRO 51 HA -0.10 0.13 0.46 -0.51 4.44 4.43 2dahA12 PRO 51 HB2 -0.05 -0.01 0.05 -0.04 2.28 2.23 2dahA12 PRO 51 HB3 -0.09 0.06 0.11 -0.04 2.02 2.07 2dahA12 PRO 51 HG2 -0.02 0.02 0.03 -0.04 2.03 2.02 2dahA12 PRO 51 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 2dahA12 PRO 51 HD2 -0.01 0.10 0.17 -0.04 3.68 3.90 2dahA12 PRO 51 HD3 -0.01 0.10 0.18 -0.04 3.65 3.88 2dahA12 SER 52 H -0.06 0.10 0.13 -0.55 8.46 8.07 2dahA12 SER 52 HA -0.03 -0.02 0.37 -0.75 4.49 4.06 2dahA12 SER 52 HB2 -0.02 -0.06 -0.20 -0.04 3.95 3.63 2dahA12 SER 52 HB3 -0.02 0.10 0.17 -0.04 3.93 4.15 2dahA12 SER 53 H -0.03 0.05 0.04 -0.55 8.46 7.98 2dahA12 SER 53 HA -0.00 0.14 0.43 -0.75 4.49 4.30 2dahA12 SER 53 HB2 -0.01 -0.03 0.13 -0.04 3.95 3.99 2dahA12 SER 53 HB3 0.00 0.00 0.02 -0.04 3.93 3.91 2dahA12 GLY 54 H 0.00 0.16 0.11 -0.55 8.43 8.15 2dahA12 GLY 54 HA2 -0.00 0.10 0.19 -0.51 4.01 3.79 2dahA12 GLY 54 HA3 0.00 0.05 0.20 -0.51 4.01 3.75