============================================================================= 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 -3.198 -6.144 8.855 -99.200 -91.000 PHE 12 1.000 -5.737 -8.937 6.789 -99.200 -91.000 PHE 17 1.000 -10.509 -8.046 4.384 -99.200 -91.000 HIS 20 0.900 -1.587 -18.438 10.514 -99.200 -91.000 PHE 24 1.000 5.174 -7.626 5.875 -99.200 -91.000 PHE 35 1.000 1.924 -13.831 5.396 -99.200 -91.000 TRP 47 1.040 2.028 -0.779 0.581 -99.200 -91.000 TRP6 47 1.020 3.851 -1.481 1.903 -99.200 -91.000 TYR 50 0.840 8.056 -6.661 -6.721 -99.200 -91.000 PHE 55 1.000 12.449 -5.760 -3.420 -99.200 -91.000 TYR 60 0.840 1.387 -10.315 -10.111 -99.200 -91.000 HIS 66 0.900 -13.239 -3.209 1.637 -99.200 -91.000 TYR 67 0.840 -7.372 -4.524 -3.290 -99.200 -91.000 PHE 81 1.000 0.625 -11.457 -2.164 -99.200 -91.000 PHE 86 1.000 4.849 3.674 1.359 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dadA4 GLY 1 HA2 0.01 -0.07 0.21 -0.51 4.01 3.65 2dadA4 GLY 1 HA3 0.01 0.01 0.16 -0.51 4.01 3.68 2dadA4 SER 2 H 0.01 0.10 0.09 -0.55 8.46 8.12 2dadA4 SER 2 HA 0.02 0.03 0.32 -0.75 4.49 4.09 2dadA4 SER 2 HB2 0.01 0.00 0.12 -0.04 3.95 4.05 2dadA4 SER 2 HB3 0.01 -0.07 -0.12 -0.04 3.93 3.71 2dadA4 SER 3 H 0.02 0.01 -0.27 -0.55 8.46 7.67 2dadA4 SER 3 HA 0.02 0.07 0.39 -0.75 4.49 4.22 2dadA4 SER 3 HB2 0.02 -0.02 0.02 -0.04 3.95 3.93 2dadA4 SER 3 HB3 0.03 -0.08 0.01 -0.04 3.93 3.86 2dadA4 GLY 4 H 0.04 0.01 0.16 -0.55 8.43 8.09 2dadA4 GLY 4 HA2 0.06 -0.06 0.27 -0.51 4.01 3.78 2dadA4 GLY 4 HA3 0.05 0.24 0.90 -0.51 4.01 4.69 2dadA4 SER 5 H 0.04 -0.03 0.17 -0.55 8.46 8.10 2dadA4 SER 5 HA 0.04 0.14 0.46 -0.75 4.49 4.38 2dadA4 SER 5 HB2 0.03 -0.01 0.16 -0.04 3.95 4.09 2dadA4 SER 5 HB3 0.03 -0.04 0.16 -0.04 3.93 4.05 2dadA4 SER 6 H 0.05 0.13 0.10 -0.55 8.46 8.20 2dadA4 SER 6 HA 0.10 0.12 0.51 -0.75 4.49 4.47 2dadA4 SER 6 HB2 0.03 -0.09 -0.13 -0.04 3.95 3.72 2dadA4 SER 6 HB3 0.01 0.12 0.06 -0.04 3.93 4.09 2dadA4 GLY 7 H -0.08 0.07 0.20 -0.55 8.43 8.08 2dadA4 GLY 7 HA2 0.05 0.15 1.07 -0.51 4.01 4.77 2dadA4 GLY 7 HA3 -0.71 0.04 0.42 -0.51 4.01 3.24 2dadA4 GLN 8 H 0.17 0.53 0.28 -0.55 8.47 8.90 2dadA4 GLN 8 HA 0.08 0.17 0.69 -0.75 4.36 4.55 2dadA4 GLN 8 HB2 0.00 0.06 -0.24 -0.04 2.15 1.93 2dadA4 GLN 8 HB3 0.00 -0.01 -0.02 -0.04 2.02 1.95 2dadA4 GLN 8 HG2 -0.07 0.01 -0.32 -0.04 2.40 1.98 2dadA4 GLN 8 HG3 -0.05 -0.05 -0.14 -0.04 2.39 2.11 2dadA4 GLN 8 HE21 0.01 -0.03 -0.09 -0.04 6.97 6.82 2dadA4 GLN 8 HE22 0.01 0.03 -0.11 -0.04 7.69 7.58 2dadA4 ILE 9 H -0.58 0.49 0.18 -0.55 8.25 7.79 2dadA4 ILE 9 HA -0.47 0.34 1.10 -0.75 4.18 4.40 2dadA4 ILE 9 HB -3.19 -0.01 -0.10 -0.04 1.89 -1.45 2dadA4 ILE 9 HG12 -0.26 -0.04 -0.23 -0.04 1.49 0.92 2dadA4 ILE 9 HG13 -0.38 0.08 -0.07 -0.04 1.21 0.81 2dadA4 ILE 9 HG23 -0.87 -0.05 0.02 -0.04 0.93 -0.01 2dadA4 ILE 9 HD13 -0.21 -0.01 -0.16 -0.04 0.88 0.46 2dadA4 HIS 10 H -0.02 0.64 0.29 -0.55 8.41 8.78 2dadA4 HIS 10 HA -0.18 0.12 1.03 -0.75 4.63 4.84 2dadA4 HIS 10 HB2 -0.04 0.01 -0.12 -0.04 3.26 3.07 2dadA4 HIS 10 HB3 0.14 -0.04 0.11 -0.04 3.20 3.36 2dadA4 HIS 10 HD2 -0.07 -0.01 -0.12 -0.04 6.97 6.72 2dadA4 HIS 10 HE1 -0.25 0.00 -0.14 -0.04 7.75 7.31 2dadA4 LEU 11 H -0.13 0.73 0.30 -0.55 8.37 8.73 2dadA4 LEU 11 HA 0.28 0.15 0.93 -0.75 4.35 4.96 2dadA4 LEU 11 HB2 0.46 0.09 0.11 -0.04 1.64 2.26 2dadA4 LEU 11 HB3 0.42 0.05 -0.03 -0.04 1.64 2.05 2dadA4 LEU 11 HG 0.31 -0.00 -0.13 -0.04 1.64 1.78 2dadA4 LEU 11 HD13 0.32 0.03 -0.10 -0.04 0.93 1.13 2dadA4 LEU 11 HD23 0.14 -0.05 -0.27 -0.04 0.89 0.67 2dadA4 PHE 12 H 0.46 0.56 0.26 -0.55 8.34 9.08 2dadA4 PHE 12 HA 0.24 0.15 1.01 -0.75 4.62 5.27 2dadA4 PHE 12 HB2 0.17 -0.09 0.12 -0.04 3.15 3.31 2dadA4 PHE 12 HB3 0.17 0.24 -0.00 -0.04 3.06 3.42 2dadA4 PHE 12 HD2 0.25 0.12 -0.34 -0.04 7.28 7.26 2dadA4 PHE 12 HE2 0.11 0.02 -0.20 -0.04 7.38 7.27 2dadA4 PHE 12 HZ -0.46 -0.04 -0.16 -0.04 7.32 6.62 2dadA4 SER 13 H 0.31 0.33 0.02 -0.55 8.46 8.58 2dadA4 SER 13 HA 0.39 0.41 0.43 -0.75 4.49 4.96 2dadA4 SER 13 HB2 0.30 -0.01 0.07 -0.04 3.95 4.26 2dadA4 SER 13 HB3 0.31 -0.15 0.19 -0.04 3.93 4.23 2dadA4 GLU 14 H 0.21 0.32 -0.11 -0.55 8.60 8.47 2dadA4 GLU 14 HA 0.07 0.12 0.77 -0.75 4.29 4.50 2dadA4 GLU 14 HB2 0.08 0.12 -0.56 -0.04 2.09 1.69 2dadA4 GLU 14 HB3 0.04 0.07 -0.09 -0.04 1.99 1.96 2dadA4 GLU 14 HG2 0.11 -0.08 -0.13 -0.04 2.34 2.20 2dadA4 GLU 14 HG3 0.04 -0.07 -0.06 -0.04 2.34 2.21 2dadA4 PRO 15 HA -0.09 0.09 0.42 -0.51 4.44 4.35 2dadA4 PRO 15 HB2 -0.09 0.05 0.05 -0.04 2.28 2.26 2dadA4 PRO 15 HB3 -0.05 -0.01 0.15 -0.04 2.02 2.07 2dadA4 PRO 15 HG2 -0.03 0.04 0.02 -0.04 2.03 2.01 2dadA4 PRO 15 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 2dadA4 PRO 15 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 2dadA4 PRO 15 HD3 0.01 0.16 0.22 -0.04 3.65 3.99 2dadA4 GLN 16 H -0.35 0.64 0.32 -0.55 8.47 8.53 2dadA4 GLN 16 HA -0.57 -0.01 0.37 -0.75 4.36 3.39 2dadA4 GLN 16 HB2 -0.10 0.22 -0.11 -0.04 2.15 2.13 2dadA4 GLN 16 HB3 -0.08 -0.00 0.17 -0.04 2.02 2.07 2dadA4 GLN 16 HG2 -0.10 -0.01 0.02 -0.04 2.40 2.27 2dadA4 GLN 16 HG3 -0.12 -0.05 -0.14 -0.04 2.39 2.03 2dadA4 GLN 16 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 2dadA4 GLN 16 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 2dadA4 PHE 17 H -0.69 0.08 -0.19 -0.55 8.34 6.98 2dadA4 PHE 17 HA -0.96 0.05 0.18 -0.75 4.62 3.13 2dadA4 PHE 17 HB2 -0.37 0.10 0.07 -0.04 3.15 2.91 2dadA4 PHE 17 HB3 -1.29 -0.02 0.02 -0.04 3.06 1.72 2dadA4 PHE 17 HD2 -0.56 0.09 -0.25 -0.04 7.28 6.52 2dadA4 PHE 17 HE2 0.01 0.07 -0.17 -0.04 7.38 7.25 2dadA4 PHE 17 HZ 0.10 0.02 -0.48 -0.04 7.32 6.93 2dadA4 GLN 18 H -0.01 0.24 -0.55 -0.55 8.47 7.60 2dadA4 GLN 18 HA 0.08 0.19 0.82 -0.75 4.36 4.70 2dadA4 GLN 18 HB2 0.01 0.12 -0.11 -0.04 2.15 2.12 2dadA4 GLN 18 HB3 0.02 -0.20 0.08 -0.04 2.02 1.87 2dadA4 GLN 18 HG2 -0.00 0.31 -0.44 -0.04 2.40 2.23 2dadA4 GLN 18 HG3 -0.01 -0.07 -0.07 -0.04 2.39 2.20 2dadA4 GLN 18 HE21 0.02 0.08 -0.03 -0.04 6.97 7.00 2dadA4 GLN 18 HE22 0.01 -0.08 -0.01 -0.04 7.69 7.58 2dadA4 GLY 19 H 0.02 0.08 0.09 -0.55 8.43 8.08 2dadA4 GLY 19 HA2 -0.09 0.00 0.32 -0.51 4.01 3.73 2dadA4 GLY 19 HA3 0.02 -0.02 0.44 -0.51 4.01 3.94 2dadA4 HIS 20 H -0.05 0.03 0.18 -0.55 8.41 8.03 2dadA4 HIS 20 HA -0.02 0.06 0.42 -0.75 4.63 4.33 2dadA4 HIS 20 HB2 -0.05 -0.04 0.10 -0.04 3.26 3.24 2dadA4 HIS 20 HB3 -0.18 0.05 0.08 -0.04 3.20 3.11 2dadA4 HIS 20 HD2 -0.05 0.03 0.04 -0.04 6.97 6.93 2dadA4 HIS 20 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 2dadA4 SER 21 H -0.03 0.17 0.21 -0.55 8.46 8.26 2dadA4 SER 21 HA -0.12 0.23 0.96 -0.75 4.49 4.80 2dadA4 SER 21 HB2 -0.02 -0.01 -0.04 -0.04 3.95 3.84 2dadA4 SER 21 HB3 0.17 0.14 -0.16 -0.04 3.93 4.05 2dadA4 GLN 22 H -0.33 0.83 0.22 -0.55 8.47 8.65 2dadA4 GLN 22 HA -0.43 0.10 0.86 -0.75 4.36 4.14 2dadA4 GLN 22 HB2 -0.04 -0.00 0.01 -0.04 2.15 2.08 2dadA4 GLN 22 HB3 -0.34 -0.01 -0.02 -0.04 2.02 1.61 2dadA4 GLN 22 HG2 -0.59 0.05 -0.66 -0.04 2.40 1.15 2dadA4 GLN 22 HG3 -1.30 0.01 -0.13 -0.04 2.39 0.94 2dadA4 GLN 22 HE21 -0.34 0.02 -0.00 -0.04 6.97 6.61 2dadA4 GLN 22 HE22 -0.15 -0.03 0.04 -0.04 7.69 7.51 2dadA4 SER 23 H -0.59 0.17 0.17 -0.55 8.46 7.67 2dadA4 SER 23 HA -0.49 0.23 1.16 -0.75 4.49 4.64 2dadA4 SER 23 HB2 -0.33 0.05 -0.01 -0.04 3.95 3.63 2dadA4 SER 23 HB3 -1.04 -0.01 0.01 -0.04 3.93 2.85 2dadA4 PHE 24 H -0.18 0.76 0.28 -0.55 8.34 8.66 2dadA4 PHE 24 HA -0.04 0.10 0.98 -0.75 4.62 4.91 2dadA4 PHE 24 HB2 -0.22 -0.04 0.09 -0.04 3.15 2.93 2dadA4 PHE 24 HB3 0.13 0.18 -0.01 -0.04 3.06 3.32 2dadA4 PHE 24 HD2 -0.02 0.03 -0.13 -0.04 7.28 7.12 2dadA4 PHE 24 HE2 0.14 0.03 -0.11 -0.04 7.38 7.39 2dadA4 PHE 24 HZ 0.21 -0.11 -0.06 -0.04 7.32 7.31 2dadA4 GLU 25 H 0.06 0.16 0.12 -0.55 8.60 8.39 2dadA4 GLU 25 HA 0.08 0.12 0.63 -0.75 4.29 4.36 2dadA4 GLU 25 HB2 0.06 -0.05 0.12 -0.04 2.09 2.18 2dadA4 GLU 25 HB3 0.05 0.06 0.08 -0.04 1.99 2.14 2dadA4 GLU 25 HG2 -0.00 0.04 0.00 -0.04 2.34 2.34 2dadA4 GLU 25 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.24 2dadA4 GLU 26 H 0.25 -0.01 -0.04 -0.55 8.60 8.26 2dadA4 GLU 26 HA 0.23 0.24 0.89 -0.75 4.29 4.90 2dadA4 GLU 26 HB2 0.15 -0.05 0.15 -0.04 2.09 2.30 2dadA4 GLU 26 HB3 0.14 0.01 -0.01 -0.04 1.99 2.08 2dadA4 GLU 26 HG2 0.21 0.23 -0.23 -0.04 2.34 2.50 2dadA4 GLU 26 HG3 0.13 -0.00 0.00 -0.04 2.34 2.43 2dadA4 THR 27 H 0.17 0.11 0.13 -0.55 8.28 8.15 2dadA4 THR 27 HA 0.20 -0.06 0.32 -0.75 4.39 4.10 2dadA4 THR 27 HB 0.10 -0.00 0.08 -0.04 4.32 4.46 2dadA4 THR 27 HG23 0.10 0.03 0.11 -0.04 1.22 1.41 2dadA4 THR 28 H 0.27 0.22 0.13 -0.55 8.28 8.35 2dadA4 THR 28 HA 0.13 0.19 0.95 -0.75 4.39 4.91 2dadA4 THR 28 HB -0.14 -0.06 0.00 -0.04 4.32 4.08 2dadA4 THR 28 HG23 -0.17 -0.05 -0.20 -0.04 1.22 0.76 2dadA4 SER 29 H 0.03 0.11 0.22 -0.55 8.46 8.26 2dadA4 SER 29 HA -0.39 0.18 1.05 -0.75 4.49 4.58 2dadA4 SER 29 HB2 -0.26 -0.04 0.10 -0.04 3.95 3.70 2dadA4 SER 29 HB3 -0.03 0.06 -0.00 -0.04 3.93 3.92 2dadA4 GLN 30 H -0.02 -0.02 0.19 -0.55 8.47 8.07 2dadA4 GLN 30 HA -0.06 0.36 0.98 -0.75 4.36 4.89 2dadA4 GLN 30 HB2 -0.05 -0.00 -0.05 -0.04 2.15 2.01 2dadA4 GLN 30 HB3 -0.00 -0.06 0.12 -0.04 2.02 2.04 2dadA4 GLN 30 HG2 0.03 -0.03 -0.17 -0.04 2.40 2.19 2dadA4 GLN 30 HG3 -0.00 0.06 0.05 -0.04 2.39 2.45 2dadA4 GLN 30 HE21 -0.02 0.02 0.04 -0.04 6.97 6.97 2dadA4 GLN 30 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.64 2dadA4 ILE 31 H -0.01 0.42 0.20 -0.55 8.25 8.31 2dadA4 ILE 31 HA 0.13 0.03 0.41 -0.75 4.18 3.99 2dadA4 ILE 31 HB 0.01 -0.00 0.02 -0.04 1.89 1.88 2dadA4 ILE 31 HG12 -0.02 0.00 -0.57 -0.04 1.49 0.86 2dadA4 ILE 31 HG13 -0.03 0.22 -0.55 -0.04 1.21 0.81 2dadA4 ILE 31 HG23 0.14 -0.06 -0.16 -0.04 0.93 0.81 2dadA4 ILE 31 HD13 -0.18 -0.04 -0.34 -0.04 0.88 0.29 2dadA4 ASP 32 H 0.41 0.16 0.11 -0.55 8.40 8.53 2dadA4 ASP 32 HA 0.13 0.03 0.39 -0.75 4.63 4.43 2dadA4 ASP 32 HB2 0.20 0.01 0.17 -0.04 2.71 3.05 2dadA4 ASP 32 HB3 0.05 0.04 0.05 -0.04 2.70 2.80 2dadA4 ASP 33 H 0.07 0.17 0.28 -0.55 8.40 8.37 2dadA4 ASP 33 HA 0.04 0.02 0.33 -0.75 4.63 4.26 2dadA4 ASP 33 HB2 0.03 -0.06 -0.14 -0.04 2.71 2.50 2dadA4 ASP 33 HB3 0.06 0.13 0.08 -0.04 2.70 2.93 2dadA4 SER 34 H 0.07 0.56 -0.41 -0.55 8.46 8.13 2dadA4 SER 34 HA -0.01 0.05 0.12 -0.75 4.49 3.89 2dadA4 SER 34 HB2 -0.03 0.03 0.01 -0.04 3.95 3.92 2dadA4 SER 34 HB3 0.00 -0.09 -0.14 -0.04 3.93 3.66 2dadA4 PHE 35 H 0.24 0.26 -0.74 -0.55 8.34 7.55 2dadA4 PHE 35 HA -0.04 -0.03 0.35 -0.75 4.62 4.14 2dadA4 PHE 35 HB2 -0.07 -0.08 0.03 -0.04 3.15 3.00 2dadA4 PHE 35 HB3 -0.02 0.24 0.08 -0.04 3.06 3.32 2dadA4 PHE 35 HD2 0.04 0.04 -0.10 -0.04 7.28 7.21 2dadA4 PHE 35 HE2 0.18 -0.09 -0.20 -0.04 7.38 7.23 2dadA4 PHE 35 HZ 0.12 -0.05 -0.18 -0.04 7.32 7.18 2dadA4 SER 36 H -0.03 0.04 0.21 -0.55 8.46 8.13 2dadA4 SER 36 HA -0.36 0.00 0.36 -0.75 4.49 3.74 2dadA4 SER 36 HB2 -0.11 0.02 0.09 -0.04 3.95 3.91 2dadA4 SER 36 HB3 -0.05 -0.06 0.06 -0.04 3.93 3.84 2dadA4 THR 37 H -0.46 0.33 0.20 -0.55 8.28 7.80 2dadA4 THR 37 HA 0.02 0.22 0.66 -0.75 4.39 4.53 2dadA4 THR 37 HB -0.62 -0.09 -0.03 -0.04 4.32 3.53 2dadA4 THR 37 HG23 0.30 -0.02 -0.12 -0.04 1.22 1.34 2dadA4 LYS 38 H 0.07 0.51 0.07 -0.55 8.42 8.52 2dadA4 LYS 38 HA -0.03 0.09 0.84 -0.75 4.32 4.46 2dadA4 LYS 38 HB2 0.02 0.11 -0.06 -0.04 1.87 1.89 2dadA4 LYS 38 HB3 -0.02 -0.12 0.05 -0.04 1.79 1.66 2dadA4 LYS 38 HG2 -0.04 -0.06 0.08 -0.04 1.46 1.39 2dadA4 LYS 38 HG3 -0.02 0.12 0.01 -0.04 1.46 1.53 2dadA4 LYS 38 HD2 -0.01 0.04 0.08 -0.04 1.69 1.76 2dadA4 LYS 38 HD3 -0.03 -0.08 0.10 -0.04 1.68 1.63 2dadA4 LYS 38 HE2 -0.03 0.04 0.03 -0.04 2.99 3.00 2dadA4 LYS 38 HE3 -0.02 0.01 0.04 -0.04 2.99 2.98 2dadA4 SER 39 H 0.15 0.36 0.08 -0.55 8.46 8.51 2dadA4 SER 39 HA 0.10 0.16 0.68 -0.75 4.49 4.67 2dadA4 SER 39 HB2 -0.25 0.29 0.19 -0.04 3.95 4.14 2dadA4 SER 39 HB3 -0.22 0.10 -0.06 -0.04 3.93 3.72 2dadA4 CYS 40 H 0.33 0.40 0.26 -0.55 8.50 8.94 2dadA4 CYS 40 HA 0.57 0.24 0.89 -0.75 4.58 5.53 2dadA4 CYS 40 HB2 0.20 -0.06 -0.01 -0.04 2.97 3.06 2dadA4 CYS 40 HB3 0.29 0.01 -0.29 -0.04 2.97 2.94 2dadA4 ARG 41 H 0.31 0.33 0.22 -0.55 8.46 8.77 2dadA4 ARG 41 HA 0.29 0.16 0.97 -0.75 4.34 5.01 2dadA4 ARG 41 HB2 0.46 0.04 -0.15 -0.04 1.90 2.21 2dadA4 ARG 41 HB3 0.24 -0.08 0.12 -0.04 1.80 2.03 2dadA4 ARG 41 HG2 0.08 0.05 -0.09 -0.04 1.67 1.67 2dadA4 ARG 41 HG3 -0.01 -0.03 -0.00 -0.04 1.67 1.59 2dadA4 ARG 41 HD2 -0.11 -0.02 -0.08 -0.04 3.22 2.97 2dadA4 ARG 41 HD3 -0.02 -0.00 -0.09 -0.04 3.22 3.07 2dadA4 VAL 42 H 0.22 0.36 0.23 -0.55 8.24 8.49 2dadA4 VAL 42 HA 0.01 0.18 0.94 -0.75 4.13 4.50 2dadA4 VAL 42 HB 0.26 0.10 0.13 -0.04 2.12 2.57 2dadA4 VAL 42 HG13 0.36 -0.10 -0.19 -0.04 0.97 1.00 2dadA4 VAL 42 HG23 0.22 -0.01 -0.12 -0.04 0.95 1.00 2dadA4 SER 43 H 0.12 0.45 0.16 -0.55 8.46 8.64 2dadA4 SER 43 HA 0.11 -0.04 0.67 -0.75 4.49 4.48 2dadA4 SER 43 HB2 0.05 0.03 -0.32 -0.04 3.95 3.67 2dadA4 SER 43 HB3 0.05 0.05 0.10 -0.04 3.93 4.10 2dadA4 GLY 44 H 0.14 0.06 0.13 -0.55 8.43 8.21 2dadA4 GLY 44 HA2 0.14 -0.03 0.31 -0.51 4.01 3.92 2dadA4 GLY 44 HA3 0.14 0.38 0.78 -0.51 4.01 4.80 2dadA4 GLY 45 H 0.20 -0.02 0.10 -0.55 8.43 8.16 2dadA4 GLY 45 HA2 0.17 -0.05 0.45 -0.51 4.01 4.07 2dadA4 GLY 45 HA3 0.41 0.26 0.90 -0.51 4.01 5.06 2dadA4 SER 46 H 0.08 0.20 0.22 -0.55 8.46 8.42 2dadA4 SER 46 HA 0.27 0.32 0.63 -0.75 4.49 4.96 2dadA4 SER 46 HB2 0.01 -0.00 0.08 -0.04 3.95 4.00 2dadA4 SER 46 HB3 0.08 -0.06 0.03 -0.04 3.93 3.93 2dadA4 TRP 47 H 0.28 0.28 0.29 -0.55 7.97 8.28 2dadA4 TRP 47 HA 0.10 0.27 0.91 -0.75 4.62 5.15 2dadA4 TRP 47 HB2 0.06 0.02 0.02 -0.04 3.23 3.29 2dadA4 TRP 47 HB3 0.04 -0.02 -0.15 -0.04 3.23 3.05 2dadA4 TRP 47 HD1 0.15 0.12 -0.51 -0.04 7.22 6.94 2dadA4 TRP 47 HE1 -0.06 0.00 -0.39 -0.04 10.20 9.72 2dadA4 TRP 47 HE3 0.08 -0.08 -0.23 -0.04 7.59 7.32 2dadA4 TRP 47 HZ2 -0.35 0.17 -0.36 -0.04 7.44 6.86 2dadA4 TRP 47 HZ3 0.09 -0.05 -0.23 -0.04 7.13 6.90 2dadA4 TRP 47 HH2 0.07 0.08 -0.64 -0.04 7.19 6.66 2dadA4 VAL 48 H 0.08 0.60 0.27 -0.55 8.24 8.64 2dadA4 VAL 48 HA -0.11 0.21 0.69 -0.75 4.13 4.17 2dadA4 VAL 48 HB 0.08 -0.04 0.06 -0.04 2.12 2.18 2dadA4 VAL 48 HG13 -0.65 0.00 -0.26 -0.04 0.97 0.02 2dadA4 VAL 48 HG23 -0.05 0.01 -0.08 -0.04 0.95 0.79 2dadA4 VAL 49 H -0.22 0.81 0.28 -0.55 8.24 8.56 2dadA4 VAL 49 HA -0.03 0.28 1.07 -0.75 4.13 4.69 2dadA4 VAL 49 HB -0.78 -0.03 -0.08 -0.04 2.12 1.19 2dadA4 VAL 49 HG13 -0.54 0.01 -0.17 -0.04 0.97 0.23 2dadA4 VAL 49 HG23 -0.36 -0.01 0.12 -0.04 0.95 0.65 2dadA4 TYR 50 H 0.35 0.57 0.30 -0.55 8.29 8.96 2dadA4 TYR 50 HA 0.08 0.30 0.97 -0.75 4.56 5.16 2dadA4 TYR 50 HB2 0.08 -0.09 0.17 -0.04 3.06 3.17 2dadA4 TYR 50 HB3 0.05 0.35 0.06 -0.04 2.98 3.40 2dadA4 TYR 50 HD2 0.10 0.21 -0.29 -0.04 7.15 7.13 2dadA4 TYR 50 HE2 0.05 0.01 -0.23 -0.04 6.85 6.64 2dadA4 ASP 51 H 0.23 0.32 0.18 -0.55 8.40 8.58 2dadA4 ASP 51 HA 0.18 0.28 0.65 -0.75 4.63 4.98 2dadA4 ASP 51 HB2 0.11 0.04 0.18 -0.04 2.71 3.01 2dadA4 ASP 51 HB3 0.25 -0.02 0.05 -0.04 2.70 2.94 2dadA4 GLY 52 H 0.16 0.11 -0.59 -0.55 8.43 7.56 2dadA4 GLY 52 HA2 0.03 0.15 0.76 -0.51 4.01 4.44 2dadA4 GLY 52 HA3 0.04 0.05 0.08 -0.51 4.01 3.67 2dadA4 GLU 53 H -0.03 0.15 0.10 -0.55 8.60 8.27 2dadA4 GLU 53 HA -0.14 0.14 0.43 -0.75 4.29 3.98 2dadA4 GLU 53 HB2 -0.06 0.00 0.08 -0.04 2.09 2.07 2dadA4 GLU 53 HB3 -0.10 0.02 0.06 -0.04 1.99 1.93 2dadA4 GLU 53 HG2 -0.06 0.04 0.07 -0.04 2.34 2.35 2dadA4 GLU 53 HG3 -0.04 -0.03 0.05 -0.04 2.34 2.29 2dadA4 ASN 54 H -0.36 0.31 0.22 -0.55 8.53 8.15 2dadA4 ASN 54 HA -0.62 0.02 0.34 -0.75 4.76 3.76 2dadA4 ASN 54 HB2 -0.11 0.22 -0.09 -0.04 2.88 2.85 2dadA4 ASN 54 HB3 -0.09 0.01 0.17 -0.04 2.79 2.84 2dadA4 ASN 54 HD21 -0.12 -0.15 -0.47 -0.04 7.03 6.25 2dadA4 ASN 54 HD22 -0.08 0.02 -0.08 -0.04 7.74 7.55 2dadA4 PHE 55 H -0.68 0.09 -0.11 -0.55 8.34 7.08 2dadA4 PHE 55 HA -0.73 0.00 0.23 -0.75 4.62 3.36 2dadA4 PHE 55 HB2 -0.43 0.12 0.08 -0.04 3.15 2.89 2dadA4 PHE 55 HB3 -1.45 -0.03 0.03 -0.04 3.06 1.56 2dadA4 PHE 55 HD2 -0.31 0.07 -0.23 -0.04 7.28 6.77 2dadA4 PHE 55 HE2 -0.05 0.26 0.05 -0.04 7.38 7.60 2dadA4 PHE 55 HZ -0.04 -0.05 -0.08 -0.04 7.32 7.11 2dadA4 THR 56 H -0.09 0.17 -0.68 -0.55 8.28 7.13 2dadA4 THR 56 HA 0.01 0.20 0.64 -0.75 4.39 4.48 2dadA4 THR 56 HB 0.00 -0.14 0.05 -0.04 4.32 4.20 2dadA4 THR 56 HG23 -0.03 0.02 -0.14 -0.04 1.22 1.03 2dadA4 GLY 57 H 0.03 0.11 0.08 -0.55 8.43 8.10 2dadA4 GLY 57 HA2 0.04 0.01 0.30 -0.51 4.01 3.85 2dadA4 GLY 57 HA3 0.06 0.01 0.47 -0.51 4.01 4.04 2dadA4 ASN 58 H 0.07 0.05 0.18 -0.55 8.53 8.29 2dadA4 ASN 58 HA -0.07 0.20 0.78 -0.75 4.76 4.92 2dadA4 ASN 58 HB2 -0.01 -0.03 0.02 -0.04 2.88 2.82 2dadA4 ASN 58 HB3 -0.30 0.04 0.10 -0.04 2.79 2.59 2dadA4 ASN 58 HD21 0.15 -0.00 0.02 -0.04 7.03 7.17 2dadA4 ASN 58 HD22 0.08 0.02 -0.01 -0.04 7.74 7.79 2dadA4 GLN 59 H -0.46 0.22 0.14 -0.55 8.47 7.83 2dadA4 GLN 59 HA -0.59 0.20 0.72 -0.75 4.36 3.93 2dadA4 GLN 59 HB2 -0.77 -0.05 -0.15 -0.04 2.15 1.14 2dadA4 GLN 59 HB3 -0.04 0.10 -0.31 -0.04 2.02 1.73 2dadA4 GLN 59 HG2 -0.11 0.01 -0.03 -0.04 2.40 2.23 2dadA4 GLN 59 HG3 -0.26 -0.01 -0.07 -0.04 2.39 2.01 2dadA4 GLN 59 HE21 -0.19 -0.04 -0.24 -0.04 6.97 6.45 2dadA4 GLN 59 HE22 -0.06 0.00 -0.12 -0.04 7.69 7.47 2dadA4 TYR 60 H -0.37 0.33 0.07 -0.55 8.29 7.77 2dadA4 TYR 60 HA -0.12 0.13 0.91 -0.75 4.56 4.72 2dadA4 TYR 60 HB2 -0.17 -0.01 0.11 -0.04 3.06 2.95 2dadA4 TYR 60 HB3 -0.11 0.11 0.02 -0.04 2.98 2.97 2dadA4 TYR 60 HD2 -0.06 0.16 -0.04 -0.04 7.15 7.17 2dadA4 TYR 60 HE2 0.01 -0.02 -0.10 -0.04 6.85 6.70 2dadA4 VAL 61 H -0.03 0.15 0.13 -0.55 8.24 7.94 2dadA4 VAL 61 HA -0.03 0.23 0.68 -0.75 4.13 4.26 2dadA4 VAL 61 HB 0.01 -0.05 -0.04 -0.04 2.12 1.99 2dadA4 VAL 61 HG13 -0.06 -0.00 -0.08 -0.04 0.97 0.78 2dadA4 VAL 61 HG23 0.00 0.00 -0.06 -0.04 0.95 0.85 2dadA4 LEU 62 H 0.08 0.20 0.30 -0.55 8.37 8.40 2dadA4 LEU 62 HA -0.05 0.21 1.00 -0.75 4.35 4.76 2dadA4 LEU 62 HB2 0.11 -0.09 0.16 -0.04 1.64 1.78 2dadA4 LEU 62 HB3 -0.10 0.06 0.05 -0.04 1.64 1.60 2dadA4 LEU 62 HG -0.09 0.09 -0.23 -0.04 1.64 1.37 2dadA4 LEU 62 HD13 -0.14 -0.03 -0.12 -0.04 0.93 0.60 2dadA4 LEU 62 HD23 -0.29 0.01 -0.09 -0.04 0.89 0.49 2dadA4 GLU 63 H 0.17 0.20 0.10 -0.55 8.60 8.53 2dadA4 GLU 63 HA 0.16 0.03 0.48 -0.75 4.29 4.21 2dadA4 GLU 63 HB2 0.21 0.06 0.07 -0.04 2.09 2.39 2dadA4 GLU 63 HB3 0.14 0.05 0.06 -0.04 1.99 2.20 2dadA4 GLU 63 HG2 0.09 -0.04 -0.05 -0.04 2.34 2.30 2dadA4 GLU 63 HG3 0.09 0.06 0.01 -0.04 2.34 2.46 2dadA4 GLU 64 H 0.14 0.07 0.10 -0.55 8.60 8.35 2dadA4 GLU 64 HA 0.16 0.11 0.45 -0.75 4.29 4.26 2dadA4 GLU 64 HB2 0.12 -0.10 0.09 -0.04 2.09 2.16 2dadA4 GLU 64 HB3 0.08 0.01 0.15 -0.04 1.99 2.19 2dadA4 GLU 64 HG2 0.10 0.29 0.02 -0.04 2.34 2.70 2dadA4 GLU 64 HG3 0.09 -0.17 0.06 -0.04 2.34 2.28 2dadA4 GLY 65 H 0.08 0.29 0.33 -0.55 8.43 8.58 2dadA4 GLY 65 HA2 -0.02 -0.01 0.37 -0.51 4.01 3.84 2dadA4 GLY 65 HA3 -0.26 0.13 0.45 -0.51 4.01 3.83 2dadA4 HIS 66 H 0.08 0.14 0.14 -0.55 8.41 8.22 2dadA4 HIS 66 HA 0.03 0.12 0.75 -0.75 4.63 4.77 2dadA4 HIS 66 HB2 -0.17 0.05 0.01 -0.04 3.26 3.10 2dadA4 HIS 66 HB3 -0.17 -0.01 0.10 -0.04 3.20 3.08 2dadA4 HIS 66 HD2 0.20 0.01 -0.02 -0.04 6.97 7.12 2dadA4 HIS 66 HE1 -0.04 0.01 0.06 -0.04 7.75 7.73 2dadA4 TYR 67 H 0.33 0.50 0.37 -0.55 8.29 8.94 2dadA4 TYR 67 HA -0.01 0.12 0.78 -0.75 4.56 4.70 2dadA4 TYR 67 HB2 0.13 -0.02 0.27 -0.04 3.06 3.39 2dadA4 TYR 67 HB3 0.04 0.09 0.09 -0.04 2.98 3.15 2dadA4 TYR 67 HD2 0.05 -0.05 -0.11 -0.04 7.15 7.00 2dadA4 TYR 67 HE2 0.04 0.20 -0.10 -0.04 6.85 6.95 2dadA4 PRO 68 HA -0.95 0.03 0.46 -0.51 4.44 3.47 2dadA4 PRO 68 HB2 -0.14 -0.01 0.02 -0.04 2.28 2.11 2dadA4 PRO 68 HB3 -0.09 0.07 0.10 -0.04 2.02 2.06 2dadA4 PRO 68 HG2 -0.03 -0.06 0.14 -0.04 2.03 2.03 2dadA4 PRO 68 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 2dadA4 PRO 68 HD2 0.00 0.06 0.34 -0.04 3.68 4.04 2dadA4 PRO 68 HD3 -0.05 0.45 0.29 -0.04 3.65 4.30 2dadA4 CYS 69 H -0.00 0.16 0.00 -0.55 8.50 8.11 2dadA4 CYS 69 HA -0.05 0.27 0.80 -0.75 4.58 4.84 2dadA4 CYS 69 HB2 -0.05 0.03 -0.13 -0.04 2.97 2.79 2dadA4 CYS 69 HB3 -0.01 -0.10 0.01 -0.04 2.97 2.82 2dadA4 LEU 70 H -0.01 0.12 0.23 -0.55 8.37 8.15 2dadA4 LEU 70 HA 0.01 0.12 0.50 -0.75 4.35 4.23 2dadA4 LEU 70 HB2 -0.03 -0.13 0.13 -0.04 1.64 1.57 2dadA4 LEU 70 HB3 -0.03 0.16 -0.10 -0.04 1.64 1.63 2dadA4 LEU 70 HG -0.00 0.18 0.26 -0.04 1.64 2.04 2dadA4 LEU 70 HD13 -0.06 0.10 0.19 -0.04 0.93 1.12 2dadA4 LEU 70 HD23 0.08 0.04 -0.02 -0.04 0.89 0.95 2dadA4 SER 71 H -0.01 0.05 -0.02 -0.55 8.46 7.92 2dadA4 SER 71 HA -0.02 0.19 0.28 -0.75 4.49 4.18 2dadA4 SER 71 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.99 2dadA4 SER 71 HB3 0.00 -0.07 0.02 -0.04 3.93 3.84 2dadA4 ALA 72 H 0.03 0.00 -0.42 -0.55 8.40 7.48 2dadA4 ALA 72 HA 0.07 0.05 0.35 -0.75 4.34 4.07 2dadA4 ALA 72 HB3 0.18 0.01 0.06 -0.04 1.41 1.62 2dadA4 MET 73 H -0.02 0.24 -0.27 -0.55 8.47 7.87 2dadA4 MET 73 HA -0.49 0.02 0.54 -0.75 4.52 3.84 2dadA4 MET 73 HB2 -0.13 0.05 0.17 -0.04 2.15 2.21 2dadA4 MET 73 HB3 -0.31 -0.05 0.06 -0.04 2.03 1.69 2dadA4 MET 73 HG2 -0.78 -0.05 0.01 -0.04 2.63 1.77 2dadA4 MET 73 HG3 -0.23 -0.03 0.06 -0.04 2.56 2.32 2dadA4 MET 73 HE3 0.11 -0.01 -0.17 -0.04 2.10 1.98 2dadA4 GLY 74 H -0.06 0.55 -0.19 -0.55 8.43 8.19 2dadA4 GLY 74 HA2 -0.03 0.03 0.32 -0.51 4.01 3.81 2dadA4 GLY 74 HA3 -0.05 0.13 0.83 -0.51 4.01 4.42 2dadA4 CYS 75 H -0.16 0.07 -0.39 -0.55 8.50 7.48 2dadA4 CYS 75 HA -0.55 0.04 0.28 -0.75 4.58 3.60 2dadA4 CYS 75 HB2 -0.07 -0.06 0.00 -0.04 2.97 2.80 2dadA4 CYS 75 HB3 -0.13 0.05 -0.02 -0.04 2.97 2.83 2dadA4 PRO 76 HA -0.06 0.12 0.39 -0.51 4.44 4.38 2dadA4 PRO 76 HB2 -0.04 0.10 -0.07 -0.04 2.28 2.23 2dadA4 PRO 76 HB3 -0.04 0.02 0.08 -0.04 2.02 2.03 2dadA4 PRO 76 HG2 -0.07 -0.01 -0.12 -0.04 2.03 1.78 2dadA4 PRO 76 HG3 -0.05 0.03 0.00 -0.04 2.03 1.97 2dadA4 PRO 76 HD2 -0.34 0.03 0.13 -0.04 3.68 3.46 2dadA4 PRO 76 HD3 -0.33 0.16 0.13 -0.04 3.65 3.56 2dadA4 PRO 77 HA -0.04 -0.03 0.48 -0.51 4.44 4.34 2dadA4 PRO 77 HB2 -0.02 0.04 0.07 -0.04 2.28 2.32 2dadA4 PRO 77 HB3 -0.02 -0.00 0.12 -0.04 2.02 2.07 2dadA4 PRO 77 HG2 -0.02 0.05 0.15 -0.04 2.03 2.17 2dadA4 PRO 77 HG3 -0.02 0.03 0.10 -0.04 2.03 2.11 2dadA4 PRO 77 HD2 -0.03 0.10 0.18 -0.04 3.68 3.89 2dadA4 PRO 77 HD3 -0.03 0.15 0.18 -0.04 3.65 3.90 2dadA4 GLY 78 H -0.06 0.11 0.26 -0.55 8.43 8.20 2dadA4 GLY 78 HA2 -0.07 0.01 0.30 -0.51 4.01 3.75 2dadA4 GLY 78 HA3 -0.05 0.13 0.67 -0.51 4.01 4.25 2dadA4 ALA 79 H -0.11 0.10 0.08 -0.55 8.40 7.93 2dadA4 ALA 79 HA -0.07 0.11 0.58 -0.75 4.34 4.20 2dadA4 ALA 79 HB3 -0.04 0.05 -0.04 -0.04 1.41 1.34 2dadA4 THR 80 H -0.09 0.18 0.09 -0.55 8.28 7.91 2dadA4 THR 80 HA -0.46 0.08 0.93 -0.75 4.39 4.18 2dadA4 THR 80 HB -0.08 -0.03 0.12 -0.04 4.32 4.29 2dadA4 THR 80 HG23 -0.14 0.01 -0.24 -0.04 1.22 0.80 2dadA4 PHE 81 H -0.83 0.16 -0.05 -0.55 8.34 7.07 2dadA4 PHE 81 HA 0.00 0.15 0.33 -0.75 4.62 4.35 2dadA4 PHE 81 HB2 -0.13 -0.00 -0.15 -0.04 3.15 2.82 2dadA4 PHE 81 HB3 -0.01 -0.00 -0.09 -0.04 3.06 2.91 2dadA4 PHE 81 HD2 -0.05 -0.01 -0.28 -0.04 7.28 6.89 2dadA4 PHE 81 HE2 -0.05 -0.03 -0.20 -0.04 7.38 7.06 2dadA4 PHE 81 HZ -0.06 0.01 -0.17 -0.04 7.32 7.06 2dadA4 LYS 82 H 0.16 0.67 0.33 -0.55 8.42 9.03 2dadA4 LYS 82 HA 0.00 0.10 0.86 -0.75 4.32 4.53 2dadA4 LYS 82 HB2 0.02 0.08 -0.43 -0.04 1.87 1.50 2dadA4 LYS 82 HB3 -0.02 -0.11 -0.13 -0.04 1.79 1.50 2dadA4 LYS 82 HG2 0.00 0.10 -0.42 -0.04 1.46 1.10 2dadA4 LYS 82 HG3 0.05 0.10 -0.50 -0.04 1.46 1.07 2dadA4 LYS 82 HD2 0.00 -0.14 -0.09 -0.04 1.69 1.42 2dadA4 LYS 82 HD3 -0.01 -0.09 -0.07 -0.04 1.68 1.47 2dadA4 LYS 82 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.86 2dadA4 LYS 82 HE3 0.00 0.15 -0.07 -0.04 2.99 3.03 2dadA4 SER 83 H 0.13 0.26 0.25 -0.55 8.46 8.55 2dadA4 SER 83 HA -0.05 0.05 0.49 -0.75 4.49 4.23 2dadA4 SER 83 HB2 -0.43 0.15 0.18 -0.04 3.95 3.81 2dadA4 SER 83 HB3 -0.39 0.09 0.10 -0.04 3.93 3.70 2dadA4 LEU 84 H 0.17 0.49 0.08 -0.55 8.37 8.57 2dadA4 LEU 84 HA 0.31 0.48 1.09 -0.75 4.35 5.48 2dadA4 LEU 84 HB2 0.28 -0.14 0.02 -0.04 1.64 1.75 2dadA4 LEU 84 HB3 0.49 0.01 -0.02 -0.04 1.64 2.07 2dadA4 LEU 84 HG -0.12 -0.13 -0.50 -0.04 1.64 0.85 2dadA4 LEU 84 HD13 -0.78 0.01 -0.18 -0.04 0.93 -0.06 2dadA4 LEU 84 HD23 -0.00 0.05 -0.24 -0.04 0.89 0.65 2dadA4 ARG 85 H 0.31 0.31 0.18 -0.55 8.46 8.71 2dadA4 ARG 85 HA -0.02 0.10 0.85 -0.75 4.34 4.52 2dadA4 ARG 85 HB2 0.18 0.08 -0.20 -0.04 1.90 1.92 2dadA4 ARG 85 HB3 0.04 -0.12 0.13 -0.04 1.80 1.82 2dadA4 ARG 85 HG2 -0.20 0.02 -0.21 -0.04 1.67 1.24 2dadA4 ARG 85 HG3 -0.28 0.04 0.03 -0.04 1.67 1.41 2dadA4 ARG 85 HD2 -0.27 0.03 -0.08 -0.04 3.22 2.86 2dadA4 ARG 85 HD3 -0.07 -0.04 -0.09 -0.04 3.22 2.98 2dadA4 PHE 86 H -0.35 0.10 0.05 -0.55 8.34 7.59 2dadA4 PHE 86 HA -1.96 0.16 0.56 -0.75 4.62 2.62 2dadA4 PHE 86 HB2 -2.41 0.07 -0.12 -0.04 3.15 0.65 2dadA4 PHE 86 HB3 -0.65 -0.10 0.11 -0.04 3.06 2.38 2dadA4 PHE 86 HD2 -0.58 0.04 -0.07 -0.04 7.28 6.63 2dadA4 PHE 86 HE2 -0.03 0.07 0.06 -0.04 7.38 7.45 2dadA4 PHE 86 HZ 0.00 -0.05 0.02 -0.04 7.32 7.26 2dadA4 ILE 87 H -0.46 0.78 0.29 -0.55 8.25 8.30 2dadA4 ILE 87 HA -0.45 0.09 0.65 -0.75 4.18 3.71 2dadA4 ILE 87 HB -0.14 -0.17 0.12 -0.04 1.89 1.66 2dadA4 ILE 87 HG12 -0.17 0.02 -0.17 -0.04 1.49 1.13 2dadA4 ILE 87 HG13 -0.19 0.17 -0.13 -0.04 1.21 1.01 2dadA4 ILE 87 HG23 -0.16 0.02 -0.13 -0.04 0.93 0.63 2dadA4 ILE 87 HD13 -0.05 -0.04 -0.19 -0.04 0.88 0.56 2dadA4 SER 88 H -0.69 0.23 0.12 -0.55 8.46 7.57 2dadA4 SER 88 HA -0.53 0.05 0.38 -0.75 4.49 3.64 2dadA4 SER 88 HB2 -0.18 -0.02 0.01 -0.04 3.95 3.71 2dadA4 SER 88 HB3 -0.52 0.05 0.11 -0.04 3.93 3.53 2dadA4 GLY 89 H 0.00 0.17 0.31 -0.55 8.43 8.36 2dadA4 GLY 89 HA2 -0.04 0.12 0.55 -0.51 4.01 4.13 2dadA4 GLY 89 HA3 0.03 -0.04 0.39 -0.51 4.01 3.87 2dadA4 PRO 90 HA 0.02 0.12 0.34 -0.51 4.44 4.40 2dadA4 PRO 90 HB2 0.04 0.10 0.07 -0.04 2.28 2.45 2dadA4 PRO 90 HB3 0.05 0.02 0.09 -0.04 2.02 2.13 2dadA4 PRO 90 HG2 0.09 0.06 -0.14 -0.04 2.03 2.00 2dadA4 PRO 90 HG3 0.10 0.00 -0.06 -0.04 2.03 2.03 2dadA4 PRO 90 HD2 0.09 -0.08 0.10 -0.04 3.68 3.75 2dadA4 PRO 90 HD3 0.09 0.04 0.08 -0.04 3.65 3.83 2dadA4 SER 91 H -0.03 0.02 -1.49 -0.55 8.46 6.42 2dadA4 SER 91 HA -0.01 -0.06 0.27 -0.75 4.49 3.93 2dadA4 SER 91 HB2 -0.06 -0.07 -0.06 -0.04 3.95 3.72 2dadA4 SER 91 HB3 -0.09 -0.05 -0.06 -0.04 3.93 3.68 2dadA4 SER 92 H -0.01 0.05 0.17 -0.55 8.46 8.13 2dadA4 SER 92 HA -0.01 0.17 0.61 -0.75 4.49 4.51 2dadA4 SER 92 HB2 0.00 0.07 0.13 -0.04 3.95 4.11 2dadA4 SER 92 HB3 -0.00 -0.06 0.14 -0.04 3.93 3.96 2dadA4 GLY 93 H -0.01 0.15 0.00 -0.55 8.43 8.02 2dadA4 GLY 93 HA2 -0.02 0.10 0.08 -0.51 4.01 3.65 2dadA4 GLY 93 HA3 -0.02 0.18 0.37 -0.51 4.01 4.04