============================================================================= 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. HIS 10 0.900 -2.826 -6.020 9.125 -99.200 -91.000 PHE 12 1.000 -5.868 -9.085 7.150 -99.200 -91.000 PHE 17 1.000 -10.389 -8.012 4.288 -99.200 -91.000 HIS 20 0.900 -1.792 -18.212 10.935 -99.200 -91.000 PHE 24 1.000 5.340 -7.708 5.830 -99.200 -91.000 PHE 35 1.000 1.738 -13.960 5.397 -99.200 -91.000 TRP 47 1.040 2.088 -0.597 0.581 -99.200 -91.000 TRP6 47 1.020 3.951 -1.193 1.901 -99.200 -91.000 TYR 50 0.840 8.360 -6.566 -6.720 -99.200 -91.000 PHE 55 1.000 12.780 -5.853 -3.152 -99.200 -91.000 TYR 60 0.840 1.574 -10.424 -9.716 -99.200 -91.000 HIS 66 0.900 -12.883 -2.218 1.666 -99.200 -91.000 TYR 67 0.840 -7.127 -4.611 -3.080 -99.200 -91.000 PHE 81 1.000 0.485 -11.066 -2.311 -99.200 -91.000 PHE 86 1.000 4.999 4.322 0.570 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dadA12 GLY 1 HA2 0.01 -0.09 0.16 -0.51 4.01 3.58 2dadA12 GLY 1 HA3 0.01 0.02 0.13 -0.51 4.01 3.66 2dadA12 SER 2 H 0.01 0.09 0.07 -0.55 8.46 8.08 2dadA12 SER 2 HA 0.01 0.11 0.44 -0.75 4.49 4.30 2dadA12 SER 2 HB2 0.01 -0.06 0.15 -0.04 3.95 4.01 2dadA12 SER 2 HB3 0.01 -0.00 -0.02 -0.04 3.93 3.87 2dadA12 SER 3 H 0.01 0.05 -0.04 -0.55 8.46 7.93 2dadA12 SER 3 HA 0.02 0.16 0.76 -0.75 4.49 4.68 2dadA12 SER 3 HB2 0.02 -0.03 0.10 -0.04 3.95 4.00 2dadA12 SER 3 HB3 0.02 -0.01 -0.10 -0.04 3.93 3.80 2dadA12 GLY 4 H 0.03 0.19 0.00 -0.55 8.43 8.11 2dadA12 GLY 4 HA2 0.02 0.18 0.72 -0.51 4.01 4.42 2dadA12 GLY 4 HA3 0.03 0.05 0.24 -0.51 4.01 3.83 2dadA12 SER 5 H 0.03 0.25 -0.05 -0.55 8.46 8.14 2dadA12 SER 5 HA 0.07 0.05 0.50 -0.75 4.49 4.36 2dadA12 SER 5 HB2 0.04 -0.02 0.14 -0.04 3.95 4.06 2dadA12 SER 5 HB3 0.06 0.05 -0.01 -0.04 3.93 3.99 2dadA12 SER 6 H 0.01 0.04 0.05 -0.55 8.46 8.01 2dadA12 SER 6 HA -0.17 0.06 0.67 -0.75 4.49 4.30 2dadA12 SER 6 HB2 -0.01 -0.09 0.19 -0.04 3.95 4.01 2dadA12 SER 6 HB3 -0.05 0.22 0.07 -0.04 3.93 4.13 2dadA12 GLY 7 H -1.31 0.08 0.17 -0.55 8.43 6.83 2dadA12 GLY 7 HA2 -0.02 -0.05 0.42 -0.51 4.01 3.85 2dadA12 GLY 7 HA3 -0.27 0.00 0.19 -0.51 4.01 3.42 2dadA12 GLN 8 H 0.20 0.28 0.02 -0.55 8.47 8.42 2dadA12 GLN 8 HA 0.03 0.19 0.78 -0.75 4.36 4.60 2dadA12 GLN 8 HB2 0.02 0.09 -0.12 -0.04 2.15 2.10 2dadA12 GLN 8 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 2dadA12 GLN 8 HG2 -0.08 -0.02 -0.29 -0.04 2.40 1.97 2dadA12 GLN 8 HG3 -0.03 -0.05 -0.06 -0.04 2.39 2.21 2dadA12 GLN 8 HE21 0.03 -0.01 -0.17 -0.04 6.97 6.78 2dadA12 GLN 8 HE22 0.02 -0.02 -0.08 -0.04 7.69 7.57 2dadA12 ILE 9 H -0.74 0.39 0.02 -0.55 8.25 7.38 2dadA12 ILE 9 HA -0.43 0.27 1.02 -0.75 4.18 4.28 2dadA12 ILE 9 HB -2.54 0.01 -0.14 -0.04 1.89 -0.83 2dadA12 ILE 9 HG12 -0.18 -0.03 -0.30 -0.04 1.49 0.94 2dadA12 ILE 9 HG13 -0.28 0.03 -0.15 -0.04 1.21 0.76 2dadA12 ILE 9 HG23 -0.77 -0.05 0.00 -0.04 0.93 0.07 2dadA12 ILE 9 HD13 -0.12 -0.01 -0.18 -0.04 0.88 0.53 2dadA12 HIS 10 H 0.01 0.68 0.23 -0.55 8.41 8.79 2dadA12 HIS 10 HA -0.16 0.08 0.95 -0.75 4.63 4.75 2dadA12 HIS 10 HB2 -0.05 0.02 -0.12 -0.04 3.26 3.07 2dadA12 HIS 10 HB3 0.16 -0.03 0.09 -0.04 3.20 3.38 2dadA12 HIS 10 HD2 -1.25 0.18 -0.40 -0.04 6.97 5.45 2dadA12 HIS 10 HE1 -0.12 -0.01 -0.09 -0.04 7.75 7.49 2dadA12 LEU 11 H -0.07 0.70 0.19 -0.55 8.37 8.65 2dadA12 LEU 11 HA 0.36 0.11 0.86 -0.75 4.35 4.93 2dadA12 LEU 11 HB2 0.47 0.11 0.13 -0.04 1.64 2.31 2dadA12 LEU 11 HB3 0.45 0.05 -0.02 -0.04 1.64 2.09 2dadA12 LEU 11 HG 0.34 -0.01 -0.12 -0.04 1.64 1.82 2dadA12 LEU 11 HD13 0.30 0.02 -0.11 -0.04 0.93 1.10 2dadA12 LEU 11 HD23 0.17 -0.03 -0.24 -0.04 0.89 0.74 2dadA12 PHE 12 H 0.50 0.60 0.30 -0.55 8.34 9.19 2dadA12 PHE 12 HA 0.23 0.13 1.08 -0.75 4.62 5.30 2dadA12 PHE 12 HB2 0.19 -0.05 0.07 -0.04 3.15 3.31 2dadA12 PHE 12 HB3 0.15 0.21 -0.01 -0.04 3.06 3.37 2dadA12 PHE 12 HD2 0.25 0.09 -0.42 -0.04 7.28 7.16 2dadA12 PHE 12 HE2 0.07 0.02 -0.21 -0.04 7.38 7.21 2dadA12 PHE 12 HZ -0.41 -0.04 -0.16 -0.04 7.32 6.67 2dadA12 SER 13 H 0.24 0.46 0.08 -0.55 8.46 8.69 2dadA12 SER 13 HA 0.45 0.42 0.50 -0.75 4.49 5.11 2dadA12 SER 13 HB2 0.20 -0.04 0.07 -0.04 3.95 4.13 2dadA12 SER 13 HB3 0.08 -0.19 0.23 -0.04 3.93 4.00 2dadA12 GLU 14 H 0.14 0.31 -0.04 -0.55 8.60 8.47 2dadA12 GLU 14 HA 0.03 0.13 0.76 -0.75 4.29 4.45 2dadA12 GLU 14 HB2 0.02 0.12 -0.57 -0.04 2.09 1.62 2dadA12 GLU 14 HB3 -0.01 0.07 -0.09 -0.04 1.99 1.92 2dadA12 GLU 14 HG2 -0.07 -0.07 -0.06 -0.04 2.34 2.10 2dadA12 GLU 14 HG3 -0.03 0.04 -0.01 -0.04 2.34 2.29 2dadA12 PRO 15 HA -0.10 0.10 0.37 -0.51 4.44 4.30 2dadA12 PRO 15 HB2 -0.10 0.05 0.05 -0.04 2.28 2.23 2dadA12 PRO 15 HB3 -0.06 0.01 0.14 -0.04 2.02 2.06 2dadA12 PRO 15 HG2 -0.05 0.02 0.02 -0.04 2.03 1.98 2dadA12 PRO 15 HG3 -0.04 0.04 0.08 -0.04 2.03 2.07 2dadA12 PRO 15 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 2dadA12 PRO 15 HD3 -0.02 0.17 0.21 -0.04 3.65 3.97 2dadA12 GLN 16 H -0.35 0.66 0.31 -0.55 8.47 8.54 2dadA12 GLN 16 HA -0.55 -0.01 0.37 -0.75 4.36 3.41 2dadA12 GLN 16 HB2 -0.11 0.21 -0.16 -0.04 2.15 2.05 2dadA12 GLN 16 HB3 -0.10 -0.01 0.18 -0.04 2.02 2.05 2dadA12 GLN 16 HG2 -0.11 -0.01 0.02 -0.04 2.40 2.26 2dadA12 GLN 16 HG3 -0.15 -0.01 -0.05 -0.04 2.39 2.14 2dadA12 GLN 16 HE21 -0.06 -0.01 -0.04 -0.04 6.97 6.81 2dadA12 GLN 16 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.56 2dadA12 PHE 17 H -0.68 0.09 -0.20 -0.55 8.34 6.99 2dadA12 PHE 17 HA -0.97 0.06 0.15 -0.75 4.62 3.11 2dadA12 PHE 17 HB2 -0.40 0.11 0.04 -0.04 3.15 2.85 2dadA12 PHE 17 HB3 -1.38 -0.02 0.01 -0.04 3.06 1.63 2dadA12 PHE 17 HD2 -0.55 0.08 -0.26 -0.04 7.28 6.51 2dadA12 PHE 17 HE2 -0.08 0.13 -0.14 -0.04 7.38 7.25 2dadA12 PHE 17 HZ -0.03 -0.04 -0.55 -0.04 7.32 6.66 2dadA12 GLN 18 H -0.01 0.24 -0.60 -0.55 8.47 7.55 2dadA12 GLN 18 HA 0.09 0.20 0.80 -0.75 4.36 4.70 2dadA12 GLN 18 HB2 -0.01 0.12 -0.11 -0.04 2.15 2.11 2dadA12 GLN 18 HB3 0.01 -0.20 0.08 -0.04 2.02 1.87 2dadA12 GLN 18 HG2 -0.03 0.27 -0.32 -0.04 2.40 2.28 2dadA12 GLN 18 HG3 -0.02 -0.10 -0.05 -0.04 2.39 2.18 2dadA12 GLN 18 HE21 0.00 -0.06 -0.00 -0.04 6.97 6.87 2dadA12 GLN 18 HE22 0.01 -0.03 0.00 -0.04 7.69 7.63 2dadA12 GLY 19 H 0.04 0.09 0.09 -0.55 8.43 8.10 2dadA12 GLY 19 HA2 -0.06 0.00 0.32 -0.51 4.01 3.77 2dadA12 GLY 19 HA3 -0.08 -0.03 0.46 -0.51 4.01 3.85 2dadA12 HIS 20 H -0.27 0.03 0.21 -0.55 8.41 7.84 2dadA12 HIS 20 HA -0.03 0.12 0.54 -0.75 4.63 4.50 2dadA12 HIS 20 HB2 -0.11 -0.03 0.09 -0.04 3.26 3.18 2dadA12 HIS 20 HB3 -0.19 0.04 0.09 -0.04 3.20 3.09 2dadA12 HIS 20 HD2 -0.02 0.05 -0.09 -0.04 6.97 6.86 2dadA12 HIS 20 HE1 -0.00 0.01 0.01 -0.04 7.75 7.73 2dadA12 SER 21 H -0.07 0.20 0.20 -0.55 8.46 8.24 2dadA12 SER 21 HA -0.22 0.16 0.89 -0.75 4.49 4.57 2dadA12 SER 21 HB2 -0.54 0.05 -0.04 -0.04 3.95 3.38 2dadA12 SER 21 HB3 -0.18 0.11 -0.24 -0.04 3.93 3.58 2dadA12 GLN 22 H -0.27 0.71 0.16 -0.55 8.47 8.53 2dadA12 GLN 22 HA -0.48 0.12 0.90 -0.75 4.36 4.15 2dadA12 GLN 22 HB2 -0.11 -0.01 0.01 -0.04 2.15 2.01 2dadA12 GLN 22 HB3 -0.43 0.01 -0.04 -0.04 2.02 1.52 2dadA12 GLN 22 HG2 -0.36 0.06 0.03 -0.04 2.40 2.09 2dadA12 GLN 22 HG3 -0.62 -0.06 -0.46 -0.04 2.39 1.21 2dadA12 GLN 22 HE21 -0.53 -0.00 -0.07 -0.04 6.97 6.32 2dadA12 GLN 22 HE22 -0.20 0.01 0.00 -0.04 7.69 7.46 2dadA12 SER 23 H -0.68 0.19 0.17 -0.55 8.46 7.59 2dadA12 SER 23 HA -0.46 0.19 1.18 -0.75 4.49 4.65 2dadA12 SER 23 HB2 -0.33 0.09 -0.05 -0.04 3.95 3.61 2dadA12 SER 23 HB3 -1.19 -0.06 0.02 -0.04 3.93 2.66 2dadA12 PHE 24 H -0.19 0.60 0.23 -0.55 8.34 8.43 2dadA12 PHE 24 HA -0.05 0.10 0.98 -0.75 4.62 4.90 2dadA12 PHE 24 HB2 -0.11 -0.04 0.09 -0.04 3.15 3.05 2dadA12 PHE 24 HB3 0.10 0.14 -0.03 -0.04 3.06 3.23 2dadA12 PHE 24 HD2 -0.02 0.02 -0.10 -0.04 7.28 7.13 2dadA12 PHE 24 HE2 0.11 0.03 -0.11 -0.04 7.38 7.37 2dadA12 PHE 24 HZ 0.19 -0.11 -0.08 -0.04 7.32 7.29 2dadA12 GLU 25 H 0.04 0.15 0.09 -0.55 8.60 8.33 2dadA12 GLU 25 HA 0.08 0.10 0.51 -0.75 4.29 4.22 2dadA12 GLU 25 HB2 0.02 -0.04 0.13 -0.04 2.09 2.16 2dadA12 GLU 25 HB3 0.08 -0.04 0.03 -0.04 1.99 2.02 2dadA12 GLU 25 HG2 0.05 0.23 0.09 -0.04 2.34 2.67 2dadA12 GLU 25 HG3 0.02 -0.03 0.04 -0.04 2.34 2.32 2dadA12 GLU 26 H 0.24 -0.03 -0.14 -0.55 8.60 8.12 2dadA12 GLU 26 HA 0.24 0.25 0.84 -0.75 4.29 4.85 2dadA12 GLU 26 HB2 0.14 -0.08 0.14 -0.04 2.09 2.26 2dadA12 GLU 26 HB3 0.13 0.01 -0.00 -0.04 1.99 2.08 2dadA12 GLU 26 HG2 0.12 -0.02 0.00 -0.04 2.34 2.40 2dadA12 GLU 26 HG3 0.19 -0.12 0.00 -0.04 2.34 2.37 2dadA12 THR 27 H 0.16 0.10 0.11 -0.55 8.28 8.10 2dadA12 THR 27 HA 0.26 -0.03 0.28 -0.75 4.39 4.15 2dadA12 THR 27 HB 0.11 -0.02 0.07 -0.04 4.32 4.45 2dadA12 THR 27 HG23 0.17 0.03 -0.02 -0.04 1.22 1.36 2dadA12 THR 28 H 0.25 0.19 0.11 -0.55 8.28 8.27 2dadA12 THR 28 HA 0.07 0.19 0.94 -0.75 4.39 4.84 2dadA12 THR 28 HB -0.23 -0.09 -0.01 -0.04 4.32 3.96 2dadA12 THR 28 HG23 -0.36 -0.04 -0.17 -0.04 1.22 0.60 2dadA12 SER 29 H -0.03 0.12 0.22 -0.55 8.46 8.23 2dadA12 SER 29 HA -0.55 0.19 1.02 -0.75 4.49 4.40 2dadA12 SER 29 HB2 -0.22 -0.03 0.09 -0.04 3.95 3.75 2dadA12 SER 29 HB3 -0.01 0.06 0.02 -0.04 3.93 3.95 2dadA12 GLN 30 H -0.08 0.01 0.22 -0.55 8.47 8.08 2dadA12 GLN 30 HA -0.09 0.38 0.93 -0.75 4.36 4.82 2dadA12 GLN 30 HB2 -0.07 -0.01 -0.10 -0.04 2.15 1.93 2dadA12 GLN 30 HB3 -0.02 -0.05 0.06 -0.04 2.02 1.98 2dadA12 GLN 30 HG2 0.01 0.14 -0.14 -0.04 2.40 2.37 2dadA12 GLN 30 HG3 -0.03 0.00 0.12 -0.04 2.39 2.44 2dadA12 GLN 30 HE21 -0.02 0.01 0.03 -0.04 6.97 6.95 2dadA12 GLN 30 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 2dadA12 ILE 31 H -0.02 0.25 0.20 -0.55 8.25 8.13 2dadA12 ILE 31 HA 0.12 0.11 0.62 -0.75 4.18 4.27 2dadA12 ILE 31 HB 0.01 -0.02 -0.00 -0.04 1.89 1.83 2dadA12 ILE 31 HG12 -0.05 0.09 -0.38 -0.04 1.49 1.11 2dadA12 ILE 31 HG13 -0.03 0.27 -0.46 -0.04 1.21 0.95 2dadA12 ILE 31 HG23 0.23 -0.05 -0.12 -0.04 0.93 0.95 2dadA12 ILE 31 HD13 -0.20 -0.03 -0.37 -0.04 0.88 0.23 2dadA12 ASP 32 H 0.37 0.18 0.09 -0.55 8.40 8.50 2dadA12 ASP 32 HA 0.12 0.03 0.37 -0.75 4.63 4.40 2dadA12 ASP 32 HB2 0.20 0.01 0.16 -0.04 2.71 3.04 2dadA12 ASP 32 HB3 0.07 0.04 0.03 -0.04 2.70 2.80 2dadA12 ASP 33 H 0.08 0.16 0.28 -0.55 8.40 8.37 2dadA12 ASP 33 HA 0.05 0.02 0.33 -0.75 4.63 4.28 2dadA12 ASP 33 HB2 0.09 0.10 -0.32 -0.04 2.71 2.54 2dadA12 ASP 33 HB3 0.07 0.02 0.19 -0.04 2.70 2.93 2dadA12 SER 34 H 0.08 0.52 -0.47 -0.55 8.46 8.04 2dadA12 SER 34 HA -0.01 0.03 0.11 -0.75 4.49 3.87 2dadA12 SER 34 HB2 -0.03 0.03 0.01 -0.04 3.95 3.93 2dadA12 SER 34 HB3 0.00 -0.09 -0.14 -0.04 3.93 3.67 2dadA12 PHE 35 H 0.26 0.28 -0.66 -0.55 8.34 7.67 2dadA12 PHE 35 HA 0.03 -0.02 0.33 -0.75 4.62 4.20 2dadA12 PHE 35 HB2 0.07 -0.06 0.02 -0.04 3.15 3.14 2dadA12 PHE 35 HB3 0.05 0.21 0.07 -0.04 3.06 3.35 2dadA12 PHE 35 HD2 0.09 0.08 -0.14 -0.04 7.28 7.27 2dadA12 PHE 35 HE2 0.18 -0.05 -0.25 -0.04 7.38 7.22 2dadA12 PHE 35 HZ 0.12 -0.04 -0.18 -0.04 7.32 7.18 2dadA12 SER 36 H 0.03 0.04 0.21 -0.55 8.46 8.20 2dadA12 SER 36 HA -0.27 0.01 0.35 -0.75 4.49 3.82 2dadA12 SER 36 HB2 -0.06 0.01 0.12 -0.04 3.95 3.98 2dadA12 SER 36 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.90 2dadA12 THR 37 H -0.39 0.17 0.14 -0.55 8.28 7.65 2dadA12 THR 37 HA 0.09 0.29 0.84 -0.75 4.39 4.85 2dadA12 THR 37 HB -0.31 -0.10 0.04 -0.04 4.32 3.91 2dadA12 THR 37 HG23 0.35 0.01 -0.16 -0.04 1.22 1.38 2dadA12 LYS 38 H 0.06 0.52 0.05 -0.55 8.42 8.50 2dadA12 LYS 38 HA -0.05 0.08 0.61 -0.75 4.32 4.20 2dadA12 LYS 38 HB2 0.01 0.12 -0.08 -0.04 1.87 1.88 2dadA12 LYS 38 HB3 -0.03 -0.12 0.00 -0.04 1.79 1.59 2dadA12 LYS 38 HG2 -0.05 -0.00 0.03 -0.04 1.46 1.39 2dadA12 LYS 38 HG3 -0.03 0.09 0.01 -0.04 1.46 1.50 2dadA12 LYS 38 HD2 -0.03 0.01 0.08 -0.04 1.69 1.71 2dadA12 LYS 38 HD3 -0.04 -0.10 0.08 -0.04 1.68 1.59 2dadA12 LYS 38 HE2 -0.03 -0.05 0.06 -0.04 2.99 2.93 2dadA12 LYS 38 HE3 -0.04 0.05 0.04 -0.04 2.99 3.00 2dadA12 SER 39 H 0.15 0.41 -0.03 -0.55 8.46 8.45 2dadA12 SER 39 HA 0.09 0.16 0.63 -0.75 4.49 4.62 2dadA12 SER 39 HB2 -0.33 0.27 0.15 -0.04 3.95 4.01 2dadA12 SER 39 HB3 -0.23 0.07 -0.15 -0.04 3.93 3.58 2dadA12 CYS 40 H 0.33 0.38 0.25 -0.55 8.50 8.90 2dadA12 CYS 40 HA 0.55 0.19 0.94 -0.75 4.58 5.51 2dadA12 CYS 40 HB2 0.22 -0.07 -0.02 -0.04 2.97 3.05 2dadA12 CYS 40 HB3 0.30 0.01 -0.24 -0.04 2.97 3.00 2dadA12 ARG 41 H 0.32 0.31 0.14 -0.55 8.46 8.68 2dadA12 ARG 41 HA 0.25 0.12 0.92 -0.75 4.34 4.88 2dadA12 ARG 41 HB2 0.42 0.05 -0.19 -0.04 1.90 2.14 2dadA12 ARG 41 HB3 0.23 -0.08 0.14 -0.04 1.80 2.06 2dadA12 ARG 41 HG2 0.01 0.04 -0.13 -0.04 1.67 1.56 2dadA12 ARG 41 HG3 -0.14 -0.02 -0.00 -0.04 1.67 1.47 2dadA12 ARG 41 HD2 -0.14 -0.02 -0.09 -0.04 3.22 2.94 2dadA12 ARG 41 HD3 -0.07 0.01 -0.09 -0.04 3.22 3.03 2dadA12 VAL 42 H 0.19 0.41 0.20 -0.55 8.24 8.49 2dadA12 VAL 42 HA -0.02 0.12 0.83 -0.75 4.13 4.31 2dadA12 VAL 42 HB 0.23 0.06 0.10 -0.04 2.12 2.47 2dadA12 VAL 42 HG13 0.30 -0.07 -0.17 -0.04 0.97 0.98 2dadA12 VAL 42 HG23 0.23 -0.01 -0.12 -0.04 0.95 1.01 2dadA12 SER 43 H 0.03 0.59 0.19 -0.55 8.46 8.72 2dadA12 SER 43 HA 0.06 -0.01 0.76 -0.75 4.49 4.55 2dadA12 SER 43 HB2 0.01 0.02 -0.25 -0.04 3.95 3.69 2dadA12 SER 43 HB3 0.02 0.08 0.10 -0.04 3.93 4.08 2dadA12 GLY 44 H 0.11 0.03 0.17 -0.55 8.43 8.20 2dadA12 GLY 44 HA2 0.09 0.04 0.33 -0.51 4.01 3.96 2dadA12 GLY 44 HA3 0.09 0.21 0.98 -0.51 4.01 4.77 2dadA12 GLY 45 H 0.19 -0.09 0.19 -0.55 8.43 8.17 2dadA12 GLY 45 HA2 0.20 -0.02 0.54 -0.51 4.01 4.21 2dadA12 GLY 45 HA3 0.41 0.32 0.95 -0.51 4.01 5.18 2dadA12 SER 46 H 0.15 0.38 0.35 -0.55 8.46 8.79 2dadA12 SER 46 HA 0.28 0.42 0.80 -0.75 4.49 5.24 2dadA12 SER 46 HB2 0.02 -0.08 0.12 -0.04 3.95 3.97 2dadA12 SER 46 HB3 0.09 -0.07 0.07 -0.04 3.93 3.98 2dadA12 TRP 47 H 0.28 0.30 0.30 -0.55 7.97 8.31 2dadA12 TRP 47 HA 0.11 0.18 0.78 -0.75 4.62 4.93 2dadA12 TRP 47 HB2 0.05 0.02 -0.03 -0.04 3.23 3.23 2dadA12 TRP 47 HB3 0.04 -0.03 -0.16 -0.04 3.23 3.04 2dadA12 TRP 47 HD1 0.13 0.09 -0.74 -0.04 7.22 6.67 2dadA12 TRP 47 HE1 -0.02 -0.07 -0.54 -0.04 10.20 9.53 2dadA12 TRP 47 HE3 0.09 -0.12 -0.19 -0.04 7.59 7.33 2dadA12 TRP 47 HZ2 -0.18 0.36 -0.63 -0.04 7.44 6.95 2dadA12 TRP 47 HZ3 0.11 -0.05 -0.25 -0.04 7.13 6.91 2dadA12 TRP 47 HH2 0.07 0.09 -0.66 -0.04 7.19 6.65 2dadA12 VAL 48 H 0.08 0.50 0.21 -0.55 8.24 8.49 2dadA12 VAL 48 HA -0.07 0.22 0.68 -0.75 4.13 4.21 2dadA12 VAL 48 HB 0.00 0.02 0.08 -0.04 2.12 2.19 2dadA12 VAL 48 HG13 -0.65 -0.01 -0.27 -0.04 0.97 0.01 2dadA12 VAL 48 HG23 -0.06 -0.01 -0.12 -0.04 0.95 0.72 2dadA12 VAL 49 H -0.14 0.65 0.21 -0.55 8.24 8.42 2dadA12 VAL 49 HA 0.06 0.38 1.08 -0.75 4.13 4.89 2dadA12 VAL 49 HB -0.26 -0.06 -0.07 -0.04 2.12 1.70 2dadA12 VAL 49 HG13 -0.41 0.01 -0.20 -0.04 0.97 0.33 2dadA12 VAL 49 HG23 -0.44 -0.01 0.10 -0.04 0.95 0.56 2dadA12 TYR 50 H 0.39 0.56 0.33 -0.55 8.29 9.02 2dadA12 TYR 50 HA 0.14 0.29 0.93 -0.75 4.56 5.16 2dadA12 TYR 50 HB2 0.06 -0.09 0.15 -0.04 3.06 3.14 2dadA12 TYR 50 HB3 0.07 0.28 -0.02 -0.04 2.98 3.27 2dadA12 TYR 50 HD2 0.10 0.17 -0.26 -0.04 7.15 7.12 2dadA12 TYR 50 HE2 0.10 0.02 -0.24 -0.04 6.85 6.69 2dadA12 ASP 51 H 0.26 0.26 0.13 -0.55 8.40 8.50 2dadA12 ASP 51 HA 0.15 0.35 0.62 -0.75 4.63 5.00 2dadA12 ASP 51 HB2 0.10 0.01 0.19 -0.04 2.71 2.96 2dadA12 ASP 51 HB3 0.28 -0.03 0.07 -0.04 2.70 2.98 2dadA12 GLY 52 H 0.16 0.09 -0.65 -0.55 8.43 7.49 2dadA12 GLY 52 HA2 0.03 0.11 0.79 -0.51 4.01 4.42 2dadA12 GLY 52 HA3 0.05 0.09 0.12 -0.51 4.01 3.76 2dadA12 GLU 53 H -0.02 0.14 0.10 -0.55 8.60 8.27 2dadA12 GLU 53 HA -0.13 0.11 0.42 -0.75 4.29 3.94 2dadA12 GLU 53 HB2 -0.05 0.00 0.08 -0.04 2.09 2.08 2dadA12 GLU 53 HB3 -0.08 0.02 0.07 -0.04 1.99 1.96 2dadA12 GLU 53 HG2 -0.05 0.03 0.09 -0.04 2.34 2.36 2dadA12 GLU 53 HG3 -0.03 -0.02 0.10 -0.04 2.34 2.35 2dadA12 ASN 54 H -0.34 0.33 0.25 -0.55 8.53 8.23 2dadA12 ASN 54 HA -0.46 0.02 0.36 -0.75 4.76 3.92 2dadA12 ASN 54 HB2 -0.06 0.20 0.17 -0.04 2.88 3.15 2dadA12 ASN 54 HB3 -0.02 -0.01 0.15 -0.04 2.79 2.87 2dadA12 ASN 54 HD21 -0.05 -0.01 -0.05 -0.04 7.03 6.88 2dadA12 ASN 54 HD22 -0.05 0.02 0.01 -0.04 7.74 7.68 2dadA12 PHE 55 H -0.67 0.09 -0.02 -0.55 8.34 7.19 2dadA12 PHE 55 HA -0.69 -0.01 0.25 -0.75 4.62 3.42 2dadA12 PHE 55 HB2 -0.41 0.12 0.10 -0.04 3.15 2.92 2dadA12 PHE 55 HB3 -1.32 -0.03 0.05 -0.04 3.06 1.73 2dadA12 PHE 55 HD2 -0.27 0.10 -0.26 -0.04 7.28 6.81 2dadA12 PHE 55 HE2 -0.05 0.21 0.06 -0.04 7.38 7.56 2dadA12 PHE 55 HZ -0.04 -0.06 -0.09 -0.04 7.32 7.09 2dadA12 THR 56 H -0.07 0.27 -0.65 -0.55 8.28 7.28 2dadA12 THR 56 HA 0.02 0.18 0.71 -0.75 4.39 4.55 2dadA12 THR 56 HB 0.01 -0.11 0.01 -0.04 4.32 4.19 2dadA12 THR 56 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.06 2dadA12 GLY 57 H 0.05 0.14 0.09 -0.55 8.43 8.16 2dadA12 GLY 57 HA2 0.05 0.01 0.29 -0.51 4.01 3.85 2dadA12 GLY 57 HA3 0.08 0.05 0.63 -0.51 4.01 4.25 2dadA12 ASN 58 H 0.09 0.04 0.15 -0.55 8.53 8.27 2dadA12 ASN 58 HA -0.06 0.22 0.76 -0.75 4.76 4.93 2dadA12 ASN 58 HB2 0.00 -0.03 0.03 -0.04 2.88 2.84 2dadA12 ASN 58 HB3 -0.33 0.03 0.12 -0.04 2.79 2.57 2dadA12 ASN 58 HD21 0.18 -0.01 0.03 -0.04 7.03 7.19 2dadA12 ASN 58 HD22 0.08 0.02 -0.01 -0.04 7.74 7.80 2dadA12 GLN 59 H -0.50 0.22 0.14 -0.55 8.47 7.79 2dadA12 GLN 59 HA -0.55 0.23 0.66 -0.75 4.36 3.95 2dadA12 GLN 59 HB2 -0.62 -0.04 -0.15 -0.04 2.15 1.29 2dadA12 GLN 59 HB3 -0.24 0.11 -0.32 -0.04 2.02 1.53 2dadA12 GLN 59 HG2 -0.17 -0.03 0.01 -0.04 2.40 2.17 2dadA12 GLN 59 HG3 -0.23 -0.02 -0.10 -0.04 2.39 2.00 2dadA12 GLN 59 HE21 0.09 0.05 -0.13 -0.04 6.97 6.94 2dadA12 GLN 59 HE22 0.06 0.00 -0.08 -0.04 7.69 7.64 2dadA12 TYR 60 H -0.23 0.43 0.12 -0.55 8.29 8.05 2dadA12 TYR 60 HA -0.09 0.13 0.94 -0.75 4.56 4.79 2dadA12 TYR 60 HB2 -0.08 -0.02 0.15 -0.04 3.06 3.07 2dadA12 TYR 60 HB3 -0.05 0.10 0.05 -0.04 2.98 3.04 2dadA12 TYR 60 HD2 -0.00 0.20 -0.05 -0.04 7.15 7.26 2dadA12 TYR 60 HE2 0.03 -0.03 -0.10 -0.04 6.85 6.71 2dadA12 VAL 61 H -0.03 0.13 0.11 -0.55 8.24 7.90 2dadA12 VAL 61 HA -0.01 0.16 0.53 -0.75 4.13 4.06 2dadA12 VAL 61 HB 0.01 -0.07 -0.00 -0.04 2.12 2.02 2dadA12 VAL 61 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.81 2dadA12 VAL 61 HG23 0.01 0.01 -0.08 -0.04 0.95 0.84 2dadA12 LEU 62 H 0.09 0.02 0.21 -0.55 8.37 8.15 2dadA12 LEU 62 HA 0.01 0.17 0.85 -0.75 4.35 4.62 2dadA12 LEU 62 HB2 0.12 -0.10 0.14 -0.04 1.64 1.76 2dadA12 LEU 62 HB3 -0.06 0.06 0.06 -0.04 1.64 1.66 2dadA12 LEU 62 HG -0.08 0.07 -0.49 -0.04 1.64 1.09 2dadA12 LEU 62 HD13 -0.19 -0.04 -0.09 -0.04 0.93 0.57 2dadA12 LEU 62 HD23 -0.32 0.07 0.00 -0.04 0.89 0.60 2dadA12 GLU 63 H 0.22 0.19 0.11 -0.55 8.60 8.57 2dadA12 GLU 63 HA 0.16 0.05 0.59 -0.75 4.29 4.33 2dadA12 GLU 63 HB2 0.16 0.07 0.00 -0.04 2.09 2.28 2dadA12 GLU 63 HB3 0.10 -0.02 0.09 -0.04 1.99 2.12 2dadA12 GLU 63 HG2 0.09 -0.04 -0.05 -0.04 2.34 2.29 2dadA12 GLU 63 HG3 0.10 0.03 -0.01 -0.04 2.34 2.43 2dadA12 GLU 64 H 0.11 0.05 0.08 -0.55 8.60 8.30 2dadA12 GLU 64 HA 0.10 0.12 0.38 -0.75 4.29 4.14 2dadA12 GLU 64 HB2 0.08 -0.10 0.15 -0.04 2.09 2.19 2dadA12 GLU 64 HB3 0.02 0.01 0.17 -0.04 1.99 2.15 2dadA12 GLU 64 HG2 -0.01 0.19 0.03 -0.04 2.34 2.50 2dadA12 GLU 64 HG3 0.06 -0.29 0.10 -0.04 2.34 2.17 2dadA12 GLY 65 H -0.03 0.33 0.39 -0.55 8.43 8.57 2dadA12 GLY 65 HA2 -0.39 -0.02 0.40 -0.51 4.01 3.49 2dadA12 GLY 65 HA3 -0.39 0.10 0.39 -0.51 4.01 3.60 2dadA12 HIS 66 H -0.95 0.13 0.15 -0.55 8.41 7.20 2dadA12 HIS 66 HA -0.04 0.11 0.79 -0.75 4.63 4.73 2dadA12 HIS 66 HB2 -0.00 0.02 -0.01 -0.04 3.26 3.23 2dadA12 HIS 66 HB3 -0.24 0.02 0.07 -0.04 3.20 3.01 2dadA12 HIS 66 HD2 -0.13 0.03 0.02 -0.04 6.97 6.84 2dadA12 HIS 66 HE1 -0.04 0.00 0.06 -0.04 7.75 7.73 2dadA12 TYR 67 H 0.38 0.46 0.32 -0.55 8.29 8.90 2dadA12 TYR 67 HA 0.17 0.14 0.88 -0.75 4.56 4.99 2dadA12 TYR 67 HB2 0.17 -0.07 0.26 -0.04 3.06 3.39 2dadA12 TYR 67 HB3 0.10 0.13 0.12 -0.04 2.98 3.29 2dadA12 TYR 67 HD2 0.11 -0.06 -0.12 -0.04 7.15 7.04 2dadA12 TYR 67 HE2 0.07 0.08 -0.05 -0.04 6.85 6.91 2dadA12 PRO 68 HA -1.15 0.03 0.45 -0.51 4.44 3.27 2dadA12 PRO 68 HB2 -0.17 -0.01 0.02 -0.04 2.28 2.07 2dadA12 PRO 68 HB3 -0.16 0.06 0.09 -0.04 2.02 1.96 2dadA12 PRO 68 HG2 -0.00 -0.05 0.10 -0.04 2.03 2.04 2dadA12 PRO 68 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 2dadA12 PRO 68 HD2 0.15 0.07 0.33 -0.04 3.68 4.19 2dadA12 PRO 68 HD3 0.19 0.38 0.15 -0.04 3.65 4.33 2dadA12 CYS 69 H 0.02 0.16 -0.08 -0.55 8.50 8.05 2dadA12 CYS 69 HA -0.06 0.28 0.77 -0.75 4.58 4.82 2dadA12 CYS 69 HB2 -0.02 -0.11 0.17 -0.04 2.97 2.97 2dadA12 CYS 69 HB3 -0.05 0.08 -0.06 -0.04 2.97 2.89 2dadA12 LEU 70 H -0.02 0.10 0.20 -0.55 8.37 8.12 2dadA12 LEU 70 HA 0.02 0.15 0.55 -0.75 4.35 4.31 2dadA12 LEU 70 HB2 -0.03 -0.12 0.15 -0.04 1.64 1.59 2dadA12 LEU 70 HB3 -0.04 0.13 -0.13 -0.04 1.64 1.55 2dadA12 LEU 70 HG -0.03 0.21 0.16 -0.04 1.64 1.94 2dadA12 LEU 70 HD13 -0.10 -0.04 0.03 -0.04 0.93 0.77 2dadA12 LEU 70 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 2dadA12 SER 71 H -0.01 0.07 0.03 -0.55 8.46 8.00 2dadA12 SER 71 HA -0.00 0.22 0.28 -0.75 4.49 4.23 2dadA12 SER 71 HB2 -0.00 0.02 0.11 -0.04 3.95 4.04 2dadA12 SER 71 HB3 0.01 -0.13 0.08 -0.04 3.93 3.85 2dadA12 ALA 72 H 0.05 0.01 -0.27 -0.55 8.40 7.64 2dadA12 ALA 72 HA 0.09 0.03 0.30 -0.75 4.34 4.00 2dadA12 ALA 72 HB3 0.17 0.01 0.04 -0.04 1.41 1.58 2dadA12 MET 73 H 0.04 0.26 -0.52 -0.55 8.47 7.70 2dadA12 MET 73 HA -0.23 0.00 0.54 -0.75 4.52 4.09 2dadA12 MET 73 HB2 -0.09 0.12 0.20 -0.04 2.15 2.34 2dadA12 MET 73 HB3 -0.29 -0.06 0.09 -0.04 2.03 1.73 2dadA12 MET 73 HG2 -1.09 -0.07 0.04 -0.04 2.63 1.47 2dadA12 MET 73 HG3 -0.07 -0.06 0.07 -0.04 2.56 2.46 2dadA12 MET 73 HE3 0.12 -0.02 -0.12 -0.04 2.10 2.04 2dadA12 GLY 74 H -0.01 0.55 -0.06 -0.55 8.43 8.36 2dadA12 GLY 74 HA2 0.01 -0.01 0.35 -0.51 4.01 3.86 2dadA12 GLY 74 HA3 0.01 0.12 0.87 -0.51 4.01 4.50 2dadA12 CYS 75 H -0.08 0.09 -0.34 -0.55 8.50 7.63 2dadA12 CYS 75 HA -0.33 0.02 0.30 -0.75 4.58 3.82 2dadA12 CYS 75 HB2 -0.06 -0.02 0.01 -0.04 2.97 2.85 2dadA12 CYS 75 HB3 -0.20 0.02 0.01 -0.04 2.97 2.77 2dadA12 PRO 76 HA -0.05 0.17 0.42 -0.51 4.44 4.48 2dadA12 PRO 76 HB2 -0.05 -0.06 -0.00 -0.04 2.28 2.12 2dadA12 PRO 76 HB3 -0.03 0.08 0.10 -0.04 2.02 2.12 2dadA12 PRO 76 HG2 -0.12 -0.07 -0.15 -0.04 2.03 1.66 2dadA12 PRO 76 HG3 -0.06 0.07 0.00 -0.04 2.03 2.00 2dadA12 PRO 76 HD2 -0.37 0.05 0.16 -0.04 3.68 3.48 2dadA12 PRO 76 HD3 -0.24 0.18 0.14 -0.04 3.65 3.69 2dadA12 PRO 77 HA -0.05 0.07 0.42 -0.51 4.44 4.37 2dadA12 PRO 77 HB2 -0.03 0.04 0.11 -0.04 2.28 2.36 2dadA12 PRO 77 HB3 -0.03 0.01 0.14 -0.04 2.02 2.11 2dadA12 PRO 77 HG2 -0.03 0.05 -0.01 -0.04 2.03 2.00 2dadA12 PRO 77 HG3 -0.02 0.04 0.07 -0.04 2.03 2.09 2dadA12 PRO 77 HD2 -0.03 0.09 0.18 -0.04 3.68 3.88 2dadA12 PRO 77 HD3 -0.02 0.17 0.18 -0.04 3.65 3.94 2dadA12 GLY 78 H -0.07 -0.02 -0.96 -0.55 8.43 6.84 2dadA12 GLY 78 HA2 -0.08 0.19 0.56 -0.51 4.01 4.17 2dadA12 GLY 78 HA3 -0.05 -0.00 0.27 -0.51 4.01 3.71 2dadA12 ALA 79 H -0.15 0.31 -0.08 -0.55 8.40 7.94 2dadA12 ALA 79 HA -0.12 0.12 0.79 -0.75 4.34 4.37 2dadA12 ALA 79 HB3 -0.23 0.03 -0.00 -0.04 1.41 1.17 2dadA12 THR 80 H -0.12 0.19 0.08 -0.55 8.28 7.87 2dadA12 THR 80 HA -0.46 0.11 0.90 -0.75 4.39 4.19 2dadA12 THR 80 HB -0.09 -0.02 0.09 -0.04 4.32 4.25 2dadA12 THR 80 HG23 -0.14 0.04 -0.24 -0.04 1.22 0.84 2dadA12 PHE 81 H -0.84 0.16 -0.04 -0.55 8.34 7.06 2dadA12 PHE 81 HA 0.01 0.09 0.23 -0.75 4.62 4.19 2dadA12 PHE 81 HB2 -0.11 0.01 -0.11 -0.04 3.15 2.90 2dadA12 PHE 81 HB3 -0.00 -0.02 -0.11 -0.04 3.06 2.89 2dadA12 PHE 81 HD2 -0.04 -0.02 -0.22 -0.04 7.28 6.96 2dadA12 PHE 81 HE2 -0.08 -0.01 -0.17 -0.04 7.38 7.08 2dadA12 PHE 81 HZ -0.08 0.02 -0.12 -0.04 7.32 7.10 2dadA12 LYS 82 H 0.16 0.64 0.35 -0.55 8.42 9.02 2dadA12 LYS 82 HA -0.01 0.09 0.86 -0.75 4.32 4.51 2dadA12 LYS 82 HB2 0.03 0.09 -0.30 -0.04 1.87 1.65 2dadA12 LYS 82 HB3 -0.03 -0.12 -0.12 -0.04 1.79 1.48 2dadA12 LYS 82 HG2 -0.01 0.06 -0.30 -0.04 1.46 1.17 2dadA12 LYS 82 HG3 0.04 0.16 -0.33 -0.04 1.46 1.28 2dadA12 LYS 82 HD2 0.00 -0.20 -0.15 -0.04 1.69 1.30 2dadA12 LYS 82 HD3 -0.01 -0.08 -0.05 -0.04 1.68 1.49 2dadA12 LYS 82 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 2dadA12 LYS 82 HE3 0.00 0.20 -0.03 -0.04 2.99 3.12 2dadA12 SER 83 H 0.12 0.21 0.27 -0.55 8.46 8.51 2dadA12 SER 83 HA -0.11 0.05 0.42 -0.75 4.49 4.09 2dadA12 SER 83 HB2 -0.61 0.21 0.21 -0.04 3.95 3.72 2dadA12 SER 83 HB3 -0.45 0.13 0.04 -0.04 3.93 3.61 2dadA12 LEU 84 H 0.10 0.48 0.17 -0.55 8.37 8.58 2dadA12 LEU 84 HA 0.31 0.44 1.04 -0.75 4.35 5.38 2dadA12 LEU 84 HB2 0.38 -0.12 0.00 -0.04 1.64 1.85 2dadA12 LEU 84 HB3 0.56 -0.00 -0.02 -0.04 1.64 2.13 2dadA12 LEU 84 HG -0.16 -0.12 -0.36 -0.04 1.64 0.96 2dadA12 LEU 84 HD13 -0.45 0.02 -0.15 -0.04 0.93 0.31 2dadA12 LEU 84 HD23 0.01 0.05 -0.31 -0.04 0.89 0.60 2dadA12 ARG 85 H 0.31 0.18 0.10 -0.55 8.46 8.50 2dadA12 ARG 85 HA 0.04 0.05 0.66 -0.75 4.34 4.33 2dadA12 ARG 85 HB2 0.29 0.10 -0.28 -0.04 1.90 1.97 2dadA12 ARG 85 HB3 0.11 -0.10 0.09 -0.04 1.80 1.87 2dadA12 ARG 85 HG2 -0.13 0.05 -0.23 -0.04 1.67 1.32 2dadA12 ARG 85 HG3 -0.17 0.02 0.04 -0.04 1.67 1.53 2dadA12 ARG 85 HD2 -0.12 0.03 -0.07 -0.04 3.22 3.02 2dadA12 ARG 85 HD3 -0.02 -0.05 -0.08 -0.04 3.22 3.03 2dadA12 PHE 86 H -0.29 0.11 0.04 -0.55 8.34 7.65 2dadA12 PHE 86 HA -1.41 0.15 0.56 -0.75 4.62 3.17 2dadA12 PHE 86 HB2 -1.77 0.07 -0.05 -0.04 3.15 1.36 2dadA12 PHE 86 HB3 -0.55 -0.07 0.13 -0.04 3.06 2.54 2dadA12 PHE 86 HD2 -0.49 0.07 -0.03 -0.04 7.28 6.78 2dadA12 PHE 86 HE2 -0.06 0.05 -0.19 -0.04 7.38 7.14 2dadA12 PHE 86 HZ -0.03 0.09 0.09 -0.04 7.32 7.44 2dadA12 ILE 87 H -0.39 0.29 0.22 -0.55 8.25 7.83 2dadA12 ILE 87 HA -0.36 0.06 0.42 -0.75 4.18 3.55 2dadA12 ILE 87 HB -0.18 -0.13 0.20 -0.04 1.89 1.74 2dadA12 ILE 87 HG12 -0.14 0.04 -0.02 -0.04 1.49 1.33 2dadA12 ILE 87 HG13 -0.14 0.05 -0.09 -0.04 1.21 0.99 2dadA12 ILE 87 HG23 -0.15 0.00 -0.05 -0.04 0.93 0.70 2dadA12 ILE 87 HD13 -0.05 -0.03 -0.08 -0.04 0.88 0.69 2dadA12 SER 88 H -0.31 0.11 0.23 -0.55 8.46 7.94 2dadA12 SER 88 HA -0.74 0.15 0.49 -0.75 4.49 3.64 2dadA12 SER 88 HB2 -0.10 0.11 0.13 -0.04 3.95 4.06 2dadA12 SER 88 HB3 -0.25 0.19 0.04 -0.04 3.93 3.87 2dadA12 GLY 89 H 0.15 0.23 0.21 -0.55 8.43 8.47 2dadA12 GLY 89 HA2 0.22 0.02 0.87 -0.51 4.01 4.61 2dadA12 GLY 89 HA3 0.24 0.25 0.31 -0.51 4.01 4.30 2dadA12 PRO 90 HA 0.05 0.09 0.37 -0.51 4.44 4.44 2dadA12 PRO 90 HB2 0.04 0.02 0.10 -0.04 2.28 2.39 2dadA12 PRO 90 HB3 0.05 0.00 0.13 -0.04 2.02 2.16 2dadA12 PRO 90 HG2 0.06 0.09 0.02 -0.04 2.03 2.15 2dadA12 PRO 90 HG3 0.05 0.00 0.08 -0.04 2.03 2.13 2dadA12 PRO 90 HD2 0.11 0.35 0.13 -0.04 3.68 4.23 2dadA12 PRO 90 HD3 0.10 -0.04 0.07 -0.04 3.65 3.74 2dadA12 SER 91 H 0.08 0.07 -0.85 -0.55 8.46 7.21 2dadA12 SER 91 HA 0.03 0.06 0.73 -0.75 4.49 4.56 2dadA12 SER 91 HB2 0.04 -0.12 -0.06 -0.04 3.95 3.77 2dadA12 SER 91 HB3 0.05 0.03 -0.10 -0.04 3.93 3.88 2dadA12 SER 92 H 0.02 0.16 0.13 -0.55 8.46 8.23 2dadA12 SER 92 HA 0.01 0.11 0.33 -0.75 4.49 4.18 2dadA12 SER 92 HB2 0.01 0.02 0.14 -0.04 3.95 4.08 2dadA12 SER 92 HB3 0.01 -0.06 0.05 -0.04 3.93 3.88 2dadA12 GLY 93 H 0.01 -0.02 -0.22 -0.55 8.43 7.65 2dadA12 GLY 93 HA2 0.00 0.21 0.49 -0.51 4.01 4.21 2dadA12 GLY 93 HA3 0.01 0.00 0.13 -0.51 4.01 3.63