============================================================================= 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 -3.270 -6.168 8.795 -99.200 -91.000 PHE 12 1.000 -5.650 -8.842 6.472 -99.200 -91.000 PHE 17 1.000 -10.627 -7.758 4.566 -99.200 -91.000 HIS 20 0.900 0.568 -15.607 10.494 -99.200 -91.000 PHE 24 1.000 5.160 -7.496 5.692 -99.200 -91.000 PHE 35 1.000 1.672 -13.964 5.259 -99.200 -91.000 TRP 47 1.040 2.112 -0.770 0.626 -99.200 -91.000 TRP6 47 1.020 3.992 -1.466 1.869 -99.200 -91.000 TYR 50 0.840 8.395 -6.391 -6.309 -99.200 -91.000 PHE 55 1.000 12.955 -5.601 -2.566 -99.200 -91.000 TYR 60 0.840 1.600 -10.457 -9.753 -99.200 -91.000 HIS 66 0.900 -10.723 -1.554 3.844 -99.200 -91.000 TYR 67 0.840 -7.196 -4.747 -3.233 -99.200 -91.000 PHE 81 1.000 0.574 -11.263 -2.272 -99.200 -91.000 PHE 86 1.000 5.075 4.313 -0.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dadA13 GLY 1 HA2 0.00 -0.09 0.20 -0.51 4.01 3.61 2dadA13 GLY 1 HA3 -0.00 0.00 0.09 -0.51 4.01 3.59 2dadA13 SER 2 H 0.00 0.08 0.10 -0.55 8.46 8.09 2dadA13 SER 2 HA 0.00 0.08 0.45 -0.75 4.49 4.26 2dadA13 SER 2 HB2 0.00 -0.02 0.16 -0.04 3.95 4.05 2dadA13 SER 2 HB3 0.00 0.01 0.01 -0.04 3.93 3.91 2dadA13 SER 3 H -0.00 0.14 -0.02 -0.55 8.46 8.03 2dadA13 SER 3 HA -0.01 0.11 0.53 -0.75 4.49 4.37 2dadA13 SER 3 HB2 -0.01 0.07 -0.18 -0.04 3.95 3.79 2dadA13 SER 3 HB3 -0.02 -0.00 -0.07 -0.04 3.93 3.80 2dadA13 GLY 4 H -0.01 0.08 0.07 -0.55 8.43 8.03 2dadA13 GLY 4 HA2 -0.01 0.09 0.41 -0.51 4.01 3.99 2dadA13 GLY 4 HA3 -0.01 -0.04 0.40 -0.51 4.01 3.86 2dadA13 SER 5 H -0.01 0.02 0.14 -0.55 8.46 8.07 2dadA13 SER 5 HA -0.02 0.10 0.44 -0.75 4.49 4.25 2dadA13 SER 5 HB2 0.00 0.00 0.12 -0.04 3.95 4.04 2dadA13 SER 5 HB3 0.00 -0.06 0.10 -0.04 3.93 3.93 2dadA13 SER 6 H -0.05 0.21 0.23 -0.55 8.46 8.30 2dadA13 SER 6 HA -0.37 0.06 0.74 -0.75 4.49 4.16 2dadA13 SER 6 HB2 -0.11 0.00 0.04 -0.04 3.95 3.83 2dadA13 SER 6 HB3 -0.39 0.05 0.13 -0.04 3.93 3.68 2dadA13 GLY 7 H -1.42 0.00 0.13 -0.55 8.43 6.59 2dadA13 GLY 7 HA2 0.21 0.07 0.56 -0.51 4.01 4.34 2dadA13 GLY 7 HA3 0.28 -0.04 0.23 -0.51 4.01 3.98 2dadA13 GLN 8 H 0.52 0.23 0.10 -0.55 8.47 8.78 2dadA13 GLN 8 HA 0.26 0.28 0.88 -0.75 4.36 5.03 2dadA13 GLN 8 HB2 0.11 0.05 -0.06 -0.04 2.15 2.21 2dadA13 GLN 8 HB3 0.10 0.13 0.17 -0.04 2.02 2.37 2dadA13 GLN 8 HG2 -0.04 0.02 -0.07 -0.04 2.40 2.27 2dadA13 GLN 8 HG3 0.02 -0.07 -0.08 -0.04 2.39 2.22 2dadA13 GLN 8 HE21 -0.07 -0.05 -0.20 -0.04 6.97 6.62 2dadA13 GLN 8 HE22 0.11 -0.03 -0.34 -0.04 7.69 7.39 2dadA13 ILE 9 H -0.57 0.56 0.27 -0.55 8.25 7.96 2dadA13 ILE 9 HA -0.37 0.22 1.02 -0.75 4.18 4.30 2dadA13 ILE 9 HB -2.34 -0.01 -0.21 -0.04 1.89 -0.70 2dadA13 ILE 9 HG12 -0.22 -0.01 -0.29 -0.04 1.49 0.93 2dadA13 ILE 9 HG13 -0.25 0.00 -0.15 -0.04 1.21 0.78 2dadA13 ILE 9 HG23 -0.98 -0.05 -0.04 -0.04 0.93 -0.18 2dadA13 ILE 9 HD13 -0.17 -0.01 -0.19 -0.04 0.88 0.47 2dadA13 HIS 10 H -0.02 0.45 0.16 -0.55 8.41 8.45 2dadA13 HIS 10 HA -0.26 0.14 1.03 -0.75 4.63 4.79 2dadA13 HIS 10 HB2 -0.06 0.03 -0.06 -0.04 3.26 3.13 2dadA13 HIS 10 HB3 0.08 -0.05 0.15 -0.04 3.20 3.33 2dadA13 HIS 10 HD2 -0.08 -0.01 -0.10 -0.04 6.97 6.74 2dadA13 HIS 10 HE1 -0.15 0.00 -0.13 -0.04 7.75 7.42 2dadA13 LEU 11 H -0.27 0.75 0.30 -0.55 8.37 8.60 2dadA13 LEU 11 HA 0.17 0.15 0.93 -0.75 4.35 4.84 2dadA13 LEU 11 HB2 0.36 0.07 0.10 -0.04 1.64 2.13 2dadA13 LEU 11 HB3 0.45 0.06 -0.06 -0.04 1.64 2.05 2dadA13 LEU 11 HG 0.29 0.01 -0.14 -0.04 1.64 1.76 2dadA13 LEU 11 HD13 0.17 0.01 -0.12 -0.04 0.93 0.96 2dadA13 LEU 11 HD23 0.10 -0.04 -0.21 -0.04 0.89 0.70 2dadA13 PHE 12 H 0.47 0.57 0.27 -0.55 8.34 9.10 2dadA13 PHE 12 HA 0.20 0.19 0.98 -0.75 4.62 5.23 2dadA13 PHE 12 HB2 0.19 -0.04 0.10 -0.04 3.15 3.36 2dadA13 PHE 12 HB3 0.17 0.28 -0.00 -0.04 3.06 3.46 2dadA13 PHE 12 HD2 0.25 0.16 -0.33 -0.04 7.28 7.32 2dadA13 PHE 12 HE2 0.08 -0.01 -0.19 -0.04 7.38 7.21 2dadA13 PHE 12 HZ -0.26 -0.04 -0.14 -0.04 7.32 6.84 2dadA13 SER 13 H 0.30 0.37 0.05 -0.55 8.46 8.64 2dadA13 SER 13 HA 0.42 0.40 0.45 -0.75 4.49 5.01 2dadA13 SER 13 HB2 0.36 0.01 0.09 -0.04 3.95 4.37 2dadA13 SER 13 HB3 0.23 -0.20 0.20 -0.04 3.93 4.12 2dadA13 GLU 14 H 0.22 0.34 -0.10 -0.55 8.60 8.52 2dadA13 GLU 14 HA 0.07 0.15 0.80 -0.75 4.29 4.56 2dadA13 GLU 14 HB2 0.09 0.08 -0.73 -0.04 2.09 1.49 2dadA13 GLU 14 HB3 0.04 0.08 -0.09 -0.04 1.99 1.97 2dadA13 GLU 14 HG2 0.09 -0.15 -0.08 -0.04 2.34 2.15 2dadA13 GLU 14 HG3 0.05 -0.03 -0.06 -0.04 2.34 2.26 2dadA13 PRO 15 HA -0.07 0.11 0.39 -0.51 4.44 4.35 2dadA13 PRO 15 HB2 -0.09 0.05 0.05 -0.04 2.28 2.24 2dadA13 PRO 15 HB3 -0.04 -0.01 0.14 -0.04 2.02 2.07 2dadA13 PRO 15 HG2 -0.04 0.03 0.01 -0.04 2.03 2.00 2dadA13 PRO 15 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 2dadA13 PRO 15 HD2 0.01 0.06 0.18 -0.04 3.68 3.89 2dadA13 PRO 15 HD3 0.01 0.17 0.21 -0.04 3.65 4.00 2dadA13 GLN 16 H -0.35 0.74 0.34 -0.55 8.47 8.66 2dadA13 GLN 16 HA -0.73 -0.02 0.37 -0.75 4.36 3.22 2dadA13 GLN 16 HB2 -0.14 0.22 -0.13 -0.04 2.15 2.07 2dadA13 GLN 16 HB3 -0.16 -0.01 0.18 -0.04 2.02 2.00 2dadA13 GLN 16 HG2 -0.17 -0.03 -0.08 -0.04 2.40 2.07 2dadA13 GLN 16 HG3 -0.10 -0.00 -0.09 -0.04 2.39 2.16 2dadA13 GLN 16 HE21 -0.06 0.00 -0.01 -0.04 6.97 6.86 2dadA13 GLN 16 HE22 -0.05 -0.01 -0.00 -0.04 7.69 7.59 2dadA13 PHE 17 H -0.70 0.08 -0.17 -0.55 8.34 7.00 2dadA13 PHE 17 HA -1.19 0.05 0.17 -0.75 4.62 2.90 2dadA13 PHE 17 HB2 -0.37 0.10 0.09 -0.04 3.15 2.93 2dadA13 PHE 17 HB3 -1.15 -0.02 0.02 -0.04 3.06 1.87 2dadA13 PHE 17 HD2 -0.55 0.09 -0.22 -0.04 7.28 6.55 2dadA13 PHE 17 HE2 -0.05 0.06 -0.21 -0.04 7.38 7.14 2dadA13 PHE 17 HZ -0.01 0.00 -0.32 -0.04 7.32 6.95 2dadA13 GLN 18 H -0.04 0.24 -0.55 -0.55 8.47 7.58 2dadA13 GLN 18 HA 0.07 0.20 0.82 -0.75 4.36 4.70 2dadA13 GLN 18 HB2 -0.00 0.23 -0.12 -0.04 2.15 2.21 2dadA13 GLN 18 HB3 0.03 -0.20 0.07 -0.04 2.02 1.87 2dadA13 GLN 18 HG2 0.02 -0.06 -0.02 -0.04 2.40 2.29 2dadA13 GLN 18 HG3 -0.02 0.29 -0.33 -0.04 2.39 2.28 2dadA13 GLN 18 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.91 2dadA13 GLN 18 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.57 2dadA13 GLY 19 H 0.07 0.08 0.09 -0.55 8.43 8.13 2dadA13 GLY 19 HA2 0.08 0.01 0.32 -0.51 4.01 3.91 2dadA13 GLY 19 HA3 0.11 -0.03 0.44 -0.51 4.01 4.02 2dadA13 HIS 20 H 0.18 0.04 0.18 -0.55 8.41 8.26 2dadA13 HIS 20 HA -0.03 0.05 0.40 -0.75 4.63 4.29 2dadA13 HIS 20 HB2 -0.03 -0.01 0.17 -0.04 3.26 3.35 2dadA13 HIS 20 HB3 -0.14 -0.03 0.04 -0.04 3.20 3.02 2dadA13 HIS 20 HD2 -0.07 -0.01 0.06 -0.04 6.97 6.90 2dadA13 HIS 20 HE1 -0.26 -0.03 -0.01 -0.04 7.75 7.41 2dadA13 SER 21 H -0.63 0.15 0.21 -0.55 8.46 7.65 2dadA13 SER 21 HA -0.20 0.29 0.97 -0.75 4.49 4.80 2dadA13 SER 21 HB2 0.03 -0.03 -0.06 -0.04 3.95 3.85 2dadA13 SER 21 HB3 0.19 0.15 -0.13 -0.04 3.93 4.10 2dadA13 GLN 22 H -0.47 0.90 0.25 -0.55 8.47 8.60 2dadA13 GLN 22 HA -0.55 0.10 0.85 -0.75 4.36 4.01 2dadA13 GLN 22 HB2 -0.27 0.01 -0.02 -0.04 2.15 1.83 2dadA13 GLN 22 HB3 -0.41 -0.01 -0.05 -0.04 2.02 1.51 2dadA13 GLN 22 HG2 -0.48 0.12 0.10 -0.04 2.40 2.09 2dadA13 GLN 22 HG3 -0.84 -0.04 -0.27 -0.04 2.39 1.20 2dadA13 GLN 22 HE21 0.42 -0.33 0.07 -0.04 6.97 7.09 2dadA13 GLN 22 HE22 0.27 0.10 -0.06 -0.04 7.69 7.96 2dadA13 SER 23 H -0.64 0.18 0.17 -0.55 8.46 7.62 2dadA13 SER 23 HA -0.56 0.26 1.19 -0.75 4.49 4.63 2dadA13 SER 23 HB2 -0.31 0.06 -0.00 -0.04 3.95 3.66 2dadA13 SER 23 HB3 -0.96 -0.02 0.02 -0.04 3.93 2.93 2dadA13 PHE 24 H -0.23 0.65 0.31 -0.55 8.34 8.52 2dadA13 PHE 24 HA -0.05 0.11 1.01 -0.75 4.62 4.93 2dadA13 PHE 24 HB2 -0.34 -0.05 0.06 -0.04 3.15 2.78 2dadA13 PHE 24 HB3 0.10 0.16 -0.02 -0.04 3.06 3.25 2dadA13 PHE 24 HD2 -0.06 0.01 -0.10 -0.04 7.28 7.09 2dadA13 PHE 24 HE2 0.09 0.02 -0.10 -0.04 7.38 7.35 2dadA13 PHE 24 HZ 0.17 -0.09 -0.07 -0.04 7.32 7.29 2dadA13 GLU 25 H 0.11 0.12 0.16 -0.55 8.60 8.44 2dadA13 GLU 25 HA 0.17 0.20 0.77 -0.75 4.29 4.67 2dadA13 GLU 25 HB2 0.07 -0.06 0.12 -0.04 2.09 2.18 2dadA13 GLU 25 HB3 0.07 0.05 0.03 -0.04 1.99 2.10 2dadA13 GLU 25 HG2 0.01 -0.00 0.00 -0.04 2.34 2.31 2dadA13 GLU 25 HG3 0.03 0.06 -0.01 -0.04 2.34 2.38 2dadA13 GLU 26 H 0.26 -0.03 0.05 -0.55 8.60 8.33 2dadA13 GLU 26 HA 0.14 0.25 0.87 -0.75 4.29 4.80 2dadA13 GLU 26 HB2 0.09 -0.04 0.13 -0.04 2.09 2.23 2dadA13 GLU 26 HB3 0.09 0.02 -0.03 -0.04 1.99 2.02 2dadA13 GLU 26 HG2 0.14 -0.09 0.02 -0.04 2.34 2.37 2dadA13 GLU 26 HG3 0.19 0.12 -0.27 -0.04 2.34 2.34 2dadA13 THR 27 H 0.09 0.12 0.11 -0.55 8.28 8.05 2dadA13 THR 27 HA 0.19 -0.06 0.29 -0.75 4.39 4.05 2dadA13 THR 27 HB 0.10 -0.01 0.09 -0.04 4.32 4.46 2dadA13 THR 27 HG23 0.18 0.04 0.02 -0.04 1.22 1.43 2dadA13 THR 28 H 0.28 0.14 0.09 -0.55 8.28 8.24 2dadA13 THR 28 HA 0.11 0.18 0.97 -0.75 4.39 4.90 2dadA13 THR 28 HB -0.23 -0.09 0.04 -0.04 4.32 3.99 2dadA13 THR 28 HG23 -0.22 -0.08 -0.04 -0.04 1.22 0.84 2dadA13 SER 29 H -0.01 0.11 0.26 -0.55 8.46 8.27 2dadA13 SER 29 HA -0.80 0.18 1.06 -0.75 4.49 4.17 2dadA13 SER 29 HB2 -0.32 0.08 0.03 -0.04 3.95 3.70 2dadA13 SER 29 HB3 -0.04 0.02 0.11 -0.04 3.93 3.97 2dadA13 GLN 30 H -0.06 -0.03 0.26 -0.55 8.47 8.10 2dadA13 GLN 30 HA -0.06 0.39 1.00 -0.75 4.36 4.93 2dadA13 GLN 30 HB2 -0.04 -0.00 -0.08 -0.04 2.15 1.99 2dadA13 GLN 30 HB3 0.02 -0.04 0.04 -0.04 2.02 1.99 2dadA13 GLN 30 HG2 0.04 0.03 -0.12 -0.04 2.40 2.31 2dadA13 GLN 30 HG3 -0.00 0.02 0.17 -0.04 2.39 2.54 2dadA13 GLN 30 HE21 -0.01 0.02 0.05 -0.04 6.97 6.99 2dadA13 GLN 30 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 2dadA13 ILE 31 H 0.02 0.21 0.19 -0.55 8.25 8.13 2dadA13 ILE 31 HA 0.21 0.17 0.86 -0.75 4.18 4.67 2dadA13 ILE 31 HB 0.04 -0.01 -0.01 -0.04 1.89 1.86 2dadA13 ILE 31 HG12 -0.02 0.13 -0.60 -0.04 1.49 0.96 2dadA13 ILE 31 HG13 -0.00 0.27 -0.57 -0.04 1.21 0.87 2dadA13 ILE 31 HG23 0.24 -0.06 -0.11 -0.04 0.93 0.95 2dadA13 ILE 31 HD13 -0.10 0.01 -0.43 -0.04 0.88 0.31 2dadA13 ASP 32 H 0.38 0.21 0.08 -0.55 8.40 8.51 2dadA13 ASP 32 HA 0.14 0.03 0.37 -0.75 4.63 4.41 2dadA13 ASP 32 HB2 0.20 0.03 0.15 -0.04 2.71 3.05 2dadA13 ASP 32 HB3 0.22 0.02 0.14 -0.04 2.70 3.04 2dadA13 ASP 33 H 0.08 0.15 0.30 -0.55 8.40 8.38 2dadA13 ASP 33 HA 0.05 0.02 0.35 -0.75 4.63 4.30 2dadA13 ASP 33 HB2 0.07 0.09 -0.21 -0.04 2.71 2.62 2dadA13 ASP 33 HB3 0.04 0.02 0.17 -0.04 2.70 2.89 2dadA13 SER 34 H 0.09 0.44 -0.66 -0.55 8.46 7.78 2dadA13 SER 34 HA 0.00 0.04 0.10 -0.75 4.49 3.87 2dadA13 SER 34 HB2 -0.03 0.04 0.02 -0.04 3.95 3.94 2dadA13 SER 34 HB3 0.01 -0.11 -0.24 -0.04 3.93 3.54 2dadA13 PHE 35 H 0.26 0.36 -0.44 -0.55 8.34 7.97 2dadA13 PHE 35 HA -0.00 -0.04 0.33 -0.75 4.62 4.15 2dadA13 PHE 35 HB2 0.04 -0.08 0.04 -0.04 3.15 3.11 2dadA13 PHE 35 HB3 0.07 0.18 0.11 -0.04 3.06 3.38 2dadA13 PHE 35 HD2 0.12 -0.01 -0.11 -0.04 7.28 7.24 2dadA13 PHE 35 HE2 0.19 -0.07 -0.25 -0.04 7.38 7.20 2dadA13 PHE 35 HZ 0.10 -0.06 -0.25 -0.04 7.32 7.07 2dadA13 SER 36 H 0.00 0.03 0.21 -0.55 8.46 8.16 2dadA13 SER 36 HA -0.32 0.04 0.34 -0.75 4.49 3.80 2dadA13 SER 36 HB2 -0.14 0.02 0.09 -0.04 3.95 3.87 2dadA13 SER 36 HB3 -0.08 0.01 0.15 -0.04 3.93 3.97 2dadA13 THR 37 H -0.37 0.21 0.14 -0.55 8.28 7.71 2dadA13 THR 37 HA 0.10 0.22 0.70 -0.75 4.39 4.66 2dadA13 THR 37 HB -0.35 -0.10 -0.02 -0.04 4.32 3.81 2dadA13 THR 37 HG23 0.35 -0.02 -0.08 -0.04 1.22 1.42 2dadA13 LYS 38 H 0.11 0.46 0.05 -0.55 8.42 8.49 2dadA13 LYS 38 HA -0.02 0.13 0.78 -0.75 4.32 4.46 2dadA13 LYS 38 HB2 0.04 0.10 -0.07 -0.04 1.87 1.90 2dadA13 LYS 38 HB3 0.00 -0.13 0.01 -0.04 1.79 1.63 2dadA13 LYS 38 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 2dadA13 LYS 38 HG3 -0.01 0.10 -0.00 -0.04 1.46 1.51 2dadA13 LYS 38 HD2 -0.01 0.01 0.08 -0.04 1.69 1.73 2dadA13 LYS 38 HD3 -0.02 -0.11 0.08 -0.04 1.68 1.60 2dadA13 LYS 38 HE2 -0.02 -0.04 0.05 -0.04 2.99 2.95 2dadA13 LYS 38 HE3 -0.03 0.01 0.06 -0.04 2.99 2.99 2dadA13 SER 39 H 0.20 0.36 0.04 -0.55 8.46 8.52 2dadA13 SER 39 HA 0.15 0.15 0.66 -0.75 4.49 4.70 2dadA13 SER 39 HB2 -0.13 0.24 0.20 -0.04 3.95 4.22 2dadA13 SER 39 HB3 -0.13 0.07 -0.01 -0.04 3.93 3.81 2dadA13 CYS 40 H 0.39 0.48 0.29 -0.55 8.50 9.11 2dadA13 CYS 40 HA 0.61 0.26 0.90 -0.75 4.58 5.60 2dadA13 CYS 40 HB2 0.18 -0.06 -0.02 -0.04 2.97 3.02 2dadA13 CYS 40 HB3 0.26 0.03 -0.28 -0.04 2.97 2.94 2dadA13 ARG 41 H 0.35 0.43 0.21 -0.55 8.46 8.91 2dadA13 ARG 41 HA 0.26 0.17 1.05 -0.75 4.34 5.07 2dadA13 ARG 41 HB2 0.49 0.01 -0.14 -0.04 1.90 2.22 2dadA13 ARG 41 HB3 0.27 -0.07 0.18 -0.04 1.80 2.14 2dadA13 ARG 41 HG2 0.07 0.05 0.14 -0.04 1.67 1.89 2dadA13 ARG 41 HG3 0.01 -0.03 -0.03 -0.04 1.67 1.58 2dadA13 ARG 41 HD2 -0.02 0.16 -0.37 -0.04 3.22 2.95 2dadA13 ARG 41 HD3 0.06 -0.05 -0.12 -0.04 3.22 3.07 2dadA13 VAL 42 H 0.17 0.35 0.26 -0.55 8.24 8.47 2dadA13 VAL 42 HA -0.01 0.09 0.78 -0.75 4.13 4.23 2dadA13 VAL 42 HB 0.17 -0.08 0.11 -0.04 2.12 2.28 2dadA13 VAL 42 HG13 0.30 -0.07 -0.05 -0.04 0.97 1.12 2dadA13 VAL 42 HG23 0.21 -0.02 -0.11 -0.04 0.95 0.99 2dadA13 SER 43 H 0.10 0.68 0.29 -0.55 8.46 8.98 2dadA13 SER 43 HA 0.06 -0.04 0.68 -0.75 4.49 4.44 2dadA13 SER 43 HB2 0.04 0.05 -0.10 -0.04 3.95 3.90 2dadA13 SER 43 HB3 0.06 -0.03 0.02 -0.04 3.93 3.93 2dadA13 GLY 44 H 0.14 0.05 0.21 -0.55 8.43 8.28 2dadA13 GLY 44 HA2 0.14 0.01 0.35 -0.51 4.01 4.00 2dadA13 GLY 44 HA3 0.20 0.25 1.03 -0.51 4.01 4.97 2dadA13 GLY 45 H 0.20 -0.04 0.21 -0.55 8.43 8.25 2dadA13 GLY 45 HA2 0.12 -0.03 0.45 -0.51 4.01 4.04 2dadA13 GLY 45 HA3 0.26 0.31 0.97 -0.51 4.01 5.04 2dadA13 SER 46 H -0.10 0.43 0.36 -0.55 8.46 8.59 2dadA13 SER 46 HA 0.18 0.42 0.83 -0.75 4.49 5.17 2dadA13 SER 46 HB2 -0.14 -0.09 0.12 -0.04 3.95 3.80 2dadA13 SER 46 HB3 -0.01 -0.06 0.06 -0.04 3.93 3.87 2dadA13 TRP 47 H 0.20 0.27 0.26 -0.55 7.97 8.16 2dadA13 TRP 47 HA -0.00 0.13 0.75 -0.75 4.62 4.75 2dadA13 TRP 47 HB2 0.01 0.02 -0.04 -0.04 3.23 3.18 2dadA13 TRP 47 HB3 -0.02 0.00 -0.19 -0.04 3.23 2.98 2dadA13 TRP 47 HD1 0.13 0.06 -0.69 -0.04 7.22 6.67 2dadA13 TRP 47 HE1 0.22 -0.11 -0.49 -0.04 10.20 9.79 2dadA13 TRP 47 HE3 0.04 -0.06 -0.22 -0.04 7.59 7.32 2dadA13 TRP 47 HZ2 0.07 0.42 -0.76 -0.04 7.44 7.13 2dadA13 TRP 47 HZ3 0.07 -0.05 -0.24 -0.04 7.13 6.86 2dadA13 TRP 47 HH2 0.12 0.07 -0.73 -0.04 7.19 6.61 2dadA13 VAL 48 H -0.02 0.54 0.16 -0.55 8.24 8.37 2dadA13 VAL 48 HA -0.14 0.18 0.63 -0.75 4.13 4.05 2dadA13 VAL 48 HB -0.12 0.03 0.07 -0.04 2.12 2.06 2dadA13 VAL 48 HG13 -0.59 -0.01 -0.25 -0.04 0.97 0.09 2dadA13 VAL 48 HG23 -0.10 -0.02 -0.13 -0.04 0.95 0.66 2dadA13 VAL 49 H -0.22 0.56 0.19 -0.55 8.24 8.22 2dadA13 VAL 49 HA -0.13 0.34 1.03 -0.75 4.13 4.62 2dadA13 VAL 49 HB -0.34 -0.06 -0.10 -0.04 2.12 1.58 2dadA13 VAL 49 HG13 -0.56 0.02 -0.20 -0.04 0.97 0.18 2dadA13 VAL 49 HG23 -0.35 -0.02 0.11 -0.04 0.95 0.64 2dadA13 TYR 50 H 0.19 0.68 0.30 -0.55 8.29 8.91 2dadA13 TYR 50 HA 0.16 0.27 0.97 -0.75 4.56 5.21 2dadA13 TYR 50 HB2 0.04 -0.04 0.14 -0.04 3.06 3.17 2dadA13 TYR 50 HB3 0.07 0.44 0.01 -0.04 2.98 3.45 2dadA13 TYR 50 HD2 0.07 0.17 -0.29 -0.04 7.15 7.07 2dadA13 TYR 50 HE2 0.13 -0.02 -0.30 -0.04 6.85 6.62 2dadA13 ASP 51 H 0.28 0.23 0.09 -0.55 8.40 8.46 2dadA13 ASP 51 HA 0.13 0.27 0.38 -0.75 4.63 4.66 2dadA13 ASP 51 HB2 0.08 0.02 0.12 -0.04 2.71 2.88 2dadA13 ASP 51 HB3 0.22 -0.04 0.08 -0.04 2.70 2.93 2dadA13 GLY 52 H 0.16 0.21 -0.47 -0.55 8.43 7.79 2dadA13 GLY 52 HA2 0.03 0.16 0.84 -0.51 4.01 4.53 2dadA13 GLY 52 HA3 0.04 -0.02 0.02 -0.51 4.01 3.55 2dadA13 GLU 53 H -0.02 0.10 0.10 -0.55 8.60 8.25 2dadA13 GLU 53 HA -0.11 0.19 0.43 -0.75 4.29 4.05 2dadA13 GLU 53 HB2 -0.04 -0.02 0.08 -0.04 2.09 2.06 2dadA13 GLU 53 HB3 -0.08 0.02 0.11 -0.04 1.99 2.00 2dadA13 GLU 53 HG2 -0.04 0.07 0.07 -0.04 2.34 2.39 2dadA13 GLU 53 HG3 -0.02 -0.00 0.09 -0.04 2.34 2.36 2dadA13 ASN 54 H -0.32 0.43 0.26 -0.55 8.53 8.35 2dadA13 ASN 54 HA -0.41 0.01 0.35 -0.75 4.76 3.95 2dadA13 ASN 54 HB2 -0.03 0.17 0.18 -0.04 2.88 3.15 2dadA13 ASN 54 HB3 0.02 -0.01 0.13 -0.04 2.79 2.89 2dadA13 ASN 54 HD21 -0.03 -0.01 -0.06 -0.04 7.03 6.89 2dadA13 ASN 54 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 2dadA13 PHE 55 H -0.63 0.09 -0.09 -0.55 8.34 7.16 2dadA13 PHE 55 HA -0.77 0.02 0.21 -0.75 4.62 3.33 2dadA13 PHE 55 HB2 -0.39 0.10 0.13 -0.04 3.15 2.95 2dadA13 PHE 55 HB3 -1.09 -0.02 0.02 -0.04 3.06 1.93 2dadA13 PHE 55 HD2 -0.12 0.15 -0.32 -0.04 7.28 6.95 2dadA13 PHE 55 HE2 -0.01 0.17 -0.01 -0.04 7.38 7.49 2dadA13 PHE 55 HZ -0.01 -0.07 -0.18 -0.04 7.32 7.03 2dadA13 THR 56 H -0.08 0.18 -0.60 -0.55 8.28 7.22 2dadA13 THR 56 HA -0.02 0.22 0.77 -0.75 4.39 4.61 2dadA13 THR 56 HB 0.01 -0.17 0.07 -0.04 4.32 4.19 2dadA13 THR 56 HG23 -0.01 0.04 -0.14 -0.04 1.22 1.06 2dadA13 GLY 57 H 0.03 0.10 0.09 -0.55 8.43 8.11 2dadA13 GLY 57 HA2 0.05 0.01 0.31 -0.51 4.01 3.87 2dadA13 GLY 57 HA3 0.08 -0.02 0.48 -0.51 4.01 4.03 2dadA13 ASN 58 H 0.10 0.01 0.17 -0.55 8.53 8.26 2dadA13 ASN 58 HA -0.03 0.14 0.49 -0.75 4.76 4.60 2dadA13 ASN 58 HB2 0.13 -0.05 0.08 -0.04 2.88 2.99 2dadA13 ASN 58 HB3 -0.33 0.02 0.14 -0.04 2.79 2.58 2dadA13 ASN 58 HD21 0.17 -0.00 0.04 -0.04 7.03 7.20 2dadA13 ASN 58 HD22 0.07 0.02 0.02 -0.04 7.74 7.81 2dadA13 GLN 59 H -0.42 0.20 0.16 -0.55 8.47 7.86 2dadA13 GLN 59 HA -0.26 0.29 0.68 -0.75 4.36 4.32 2dadA13 GLN 59 HB2 -0.32 -0.06 -0.15 -0.04 2.15 1.57 2dadA13 GLN 59 HB3 0.10 0.15 -0.30 -0.04 2.02 1.93 2dadA13 GLN 59 HG2 -0.08 -0.04 -0.02 -0.04 2.40 2.22 2dadA13 GLN 59 HG3 -0.17 -0.03 -0.04 -0.04 2.39 2.11 2dadA13 GLN 59 HE21 -0.07 -0.05 -0.12 -0.04 6.97 6.69 2dadA13 GLN 59 HE22 -0.00 0.01 -0.08 -0.04 7.69 7.58 2dadA13 TYR 60 H -0.11 0.47 0.17 -0.55 8.29 8.27 2dadA13 TYR 60 HA -0.08 0.13 0.95 -0.75 4.56 4.81 2dadA13 TYR 60 HB2 -0.11 -0.03 0.15 -0.04 3.06 3.02 2dadA13 TYR 60 HB3 -0.06 0.10 0.06 -0.04 2.98 3.03 2dadA13 TYR 60 HD2 -0.02 0.20 -0.04 -0.04 7.15 7.25 2dadA13 TYR 60 HE2 0.03 -0.04 -0.10 -0.04 6.85 6.70 2dadA13 VAL 61 H -0.04 0.13 0.10 -0.55 8.24 7.88 2dadA13 VAL 61 HA -0.05 0.17 0.50 -0.75 4.13 4.00 2dadA13 VAL 61 HB -0.03 -0.08 -0.01 -0.04 2.12 1.96 2dadA13 VAL 61 HG13 -0.07 0.01 -0.05 -0.04 0.97 0.81 2dadA13 VAL 61 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 2dadA13 LEU 62 H 0.04 0.02 0.20 -0.55 8.37 8.07 2dadA13 LEU 62 HA -0.02 0.18 0.86 -0.75 4.35 4.62 2dadA13 LEU 62 HB2 0.08 -0.10 0.13 -0.04 1.64 1.71 2dadA13 LEU 62 HB3 -0.09 0.04 0.03 -0.04 1.64 1.58 2dadA13 LEU 62 HG -0.11 0.09 -0.46 -0.04 1.64 1.13 2dadA13 LEU 62 HD13 -0.20 -0.04 -0.11 -0.04 0.93 0.53 2dadA13 LEU 62 HD23 -0.33 0.03 -0.06 -0.04 0.89 0.49 2dadA13 GLU 63 H 0.20 0.19 0.09 -0.55 8.60 8.54 2dadA13 GLU 63 HA 0.11 0.03 0.50 -0.75 4.29 4.18 2dadA13 GLU 63 HB2 0.17 0.05 0.00 -0.04 2.09 2.27 2dadA13 GLU 63 HB3 0.08 0.02 0.04 -0.04 1.99 2.09 2dadA13 GLU 63 HG2 0.06 -0.03 -0.03 -0.04 2.34 2.30 2dadA13 GLU 63 HG3 0.09 0.02 -0.00 -0.04 2.34 2.40 2dadA13 GLU 64 H 0.09 0.06 0.08 -0.55 8.60 8.28 2dadA13 GLU 64 HA 0.09 0.05 0.37 -0.75 4.29 4.05 2dadA13 GLU 64 HB2 0.08 -0.07 0.15 -0.04 2.09 2.22 2dadA13 GLU 64 HB3 0.03 0.02 0.16 -0.04 1.99 2.16 2dadA13 GLU 64 HG2 -0.01 0.22 -0.03 -0.04 2.34 2.48 2dadA13 GLU 64 HG3 0.09 -0.21 0.02 -0.04 2.34 2.20 2dadA13 GLY 65 H -0.04 0.29 0.40 -0.55 8.43 8.53 2dadA13 GLY 65 HA2 -0.32 0.02 0.37 -0.51 4.01 3.58 2dadA13 GLY 65 HA3 -0.27 0.08 0.39 -0.51 4.01 3.69 2dadA13 HIS 66 H -0.20 0.17 0.15 -0.55 8.41 7.98 2dadA13 HIS 66 HA 0.02 0.18 1.07 -0.75 4.63 5.15 2dadA13 HIS 66 HB2 0.00 -0.02 0.19 -0.04 3.26 3.39 2dadA13 HIS 66 HB3 -0.12 0.04 0.02 -0.04 3.20 3.10 2dadA13 HIS 66 HD2 -0.07 -0.01 0.04 -0.04 6.97 6.90 2dadA13 HIS 66 HE1 -0.12 0.01 -0.07 -0.04 7.75 7.54 2dadA13 TYR 67 H 0.41 0.62 0.33 -0.55 8.29 9.10 2dadA13 TYR 67 HA 0.14 0.15 0.90 -0.75 4.56 5.00 2dadA13 TYR 67 HB2 0.19 0.01 0.28 -0.04 3.06 3.49 2dadA13 TYR 67 HB3 0.11 0.10 0.09 -0.04 2.98 3.24 2dadA13 TYR 67 HD2 0.09 -0.03 -0.18 -0.04 7.15 6.99 2dadA13 TYR 67 HE2 0.05 0.17 -0.09 -0.04 6.85 6.94 2dadA13 PRO 68 HA -0.94 0.02 0.48 -0.51 4.44 3.49 2dadA13 PRO 68 HB2 -0.18 -0.00 0.03 -0.04 2.28 2.08 2dadA13 PRO 68 HB3 -0.24 0.07 0.10 -0.04 2.02 1.91 2dadA13 PRO 68 HG2 -0.00 -0.06 0.14 -0.04 2.03 2.07 2dadA13 PRO 68 HG3 0.01 0.08 0.11 -0.04 2.03 2.19 2dadA13 PRO 68 HD2 0.11 0.08 0.36 -0.04 3.68 4.19 2dadA13 PRO 68 HD3 0.15 0.38 0.18 -0.04 3.65 4.32 2dadA13 CYS 69 H 0.04 0.17 0.02 -0.55 8.50 8.18 2dadA13 CYS 69 HA -0.02 0.28 0.81 -0.75 4.58 4.89 2dadA13 CYS 69 HB2 -0.04 0.03 -0.12 -0.04 2.97 2.80 2dadA13 CYS 69 HB3 0.01 -0.12 0.01 -0.04 2.97 2.82 2dadA13 LEU 70 H 0.01 0.13 0.22 -0.55 8.37 8.18 2dadA13 LEU 70 HA 0.04 0.12 0.50 -0.75 4.35 4.25 2dadA13 LEU 70 HB2 -0.01 -0.12 0.15 -0.04 1.64 1.61 2dadA13 LEU 70 HB3 -0.02 0.20 -0.11 -0.04 1.64 1.67 2dadA13 LEU 70 HG 0.01 0.18 0.19 -0.04 1.64 1.97 2dadA13 LEU 70 HD13 -0.07 -0.02 0.05 -0.04 0.93 0.84 2dadA13 LEU 70 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 2dadA13 SER 71 H 0.01 0.06 -0.00 -0.55 8.46 7.98 2dadA13 SER 71 HA 0.02 0.19 0.28 -0.75 4.49 4.22 2dadA13 SER 71 HB2 0.01 0.02 0.10 -0.04 3.95 4.05 2dadA13 SER 71 HB3 0.02 -0.10 0.05 -0.04 3.93 3.87 2dadA13 ALA 72 H 0.07 0.01 -0.37 -0.55 8.40 7.55 2dadA13 ALA 72 HA 0.10 0.05 0.35 -0.75 4.34 4.08 2dadA13 ALA 72 HB3 0.18 -0.01 0.05 -0.04 1.41 1.59 2dadA13 MET 73 H 0.09 0.23 -0.36 -0.55 8.47 7.88 2dadA13 MET 73 HA -0.14 0.02 0.54 -0.75 4.52 4.19 2dadA13 MET 73 HB2 -0.07 0.08 0.16 -0.04 2.15 2.28 2dadA13 MET 73 HB3 -0.32 -0.04 0.09 -0.04 2.03 1.72 2dadA13 MET 73 HG2 -1.07 -0.07 0.01 -0.04 2.63 1.46 2dadA13 MET 73 HG3 0.07 -0.03 0.07 -0.04 2.56 2.64 2dadA13 MET 73 HE3 0.06 -0.01 -0.16 -0.04 2.10 1.95 2dadA13 GLY 74 H 0.02 0.48 -0.22 -0.55 8.43 8.16 2dadA13 GLY 74 HA2 0.03 0.03 0.33 -0.51 4.01 3.88 2dadA13 GLY 74 HA3 0.03 0.12 0.80 -0.51 4.01 4.44 2dadA13 CYS 75 H -0.04 0.08 -0.44 -0.55 8.50 7.56 2dadA13 CYS 75 HA -0.15 0.02 0.31 -0.75 4.58 4.00 2dadA13 CYS 75 HB2 -0.04 -0.04 0.01 -0.04 2.97 2.87 2dadA13 CYS 75 HB3 -0.15 0.06 -0.03 -0.04 2.97 2.81 2dadA13 PRO 76 HA -0.02 0.16 0.41 -0.51 4.44 4.48 2dadA13 PRO 76 HB2 -0.03 -0.07 0.01 -0.04 2.28 2.14 2dadA13 PRO 76 HB3 -0.01 0.07 0.10 -0.04 2.02 2.15 2dadA13 PRO 76 HG2 -0.09 -0.04 -0.19 -0.04 2.03 1.68 2dadA13 PRO 76 HG3 -0.01 0.06 0.00 -0.04 2.03 2.04 2dadA13 PRO 76 HD2 -0.28 0.04 0.14 -0.04 3.68 3.54 2dadA13 PRO 76 HD3 -0.06 0.18 0.15 -0.04 3.65 3.88 2dadA13 PRO 77 HA -0.04 0.09 0.41 -0.51 4.44 4.39 2dadA13 PRO 77 HB2 -0.02 0.04 0.11 -0.04 2.28 2.36 2dadA13 PRO 77 HB3 -0.02 0.01 0.14 -0.04 2.02 2.10 2dadA13 PRO 77 HG2 -0.02 0.04 -0.01 -0.04 2.03 2.01 2dadA13 PRO 77 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2dadA13 PRO 77 HD2 -0.02 0.09 0.19 -0.04 3.68 3.90 2dadA13 PRO 77 HD3 -0.01 0.16 0.18 -0.04 3.65 3.94 2dadA13 GLY 78 H -0.06 -0.00 -0.97 -0.55 8.43 6.86 2dadA13 GLY 78 HA2 -0.07 0.21 0.72 -0.51 4.01 4.36 2dadA13 GLY 78 HA3 -0.05 -0.02 0.27 -0.51 4.01 3.71 2dadA13 ALA 79 H -0.14 0.31 -0.12 -0.55 8.40 7.90 2dadA13 ALA 79 HA -0.12 0.14 0.92 -0.75 4.34 4.52 2dadA13 ALA 79 HB3 -0.22 0.04 -0.04 -0.04 1.41 1.15 2dadA13 THR 80 H -0.13 0.19 0.03 -0.55 8.28 7.82 2dadA13 THR 80 HA -0.50 0.13 0.89 -0.75 4.39 4.16 2dadA13 THR 80 HB -0.11 -0.02 0.08 -0.04 4.32 4.23 2dadA13 THR 80 HG23 -0.17 0.03 -0.20 -0.04 1.22 0.84 2dadA13 PHE 81 H -0.98 0.16 -0.08 -0.55 8.34 6.89 2dadA13 PHE 81 HA -0.03 0.01 0.11 -0.75 4.62 3.94 2dadA13 PHE 81 HB2 -0.14 0.03 -0.16 -0.04 3.15 2.83 2dadA13 PHE 81 HB3 -0.05 -0.02 -0.15 -0.04 3.06 2.80 2dadA13 PHE 81 HD2 -0.11 -0.02 -0.24 -0.04 7.28 6.88 2dadA13 PHE 81 HE2 -0.12 -0.01 -0.18 -0.04 7.38 7.03 2dadA13 PHE 81 HZ -0.10 0.02 -0.15 -0.04 7.32 7.05 2dadA13 LYS 82 H 0.14 0.58 0.21 -0.55 8.42 8.80 2dadA13 LYS 82 HA 0.00 0.08 0.79 -0.75 4.32 4.44 2dadA13 LYS 82 HB2 0.04 0.16 -0.57 -0.04 1.87 1.46 2dadA13 LYS 82 HB3 -0.02 -0.17 -0.25 -0.04 1.79 1.31 2dadA13 LYS 82 HG2 -0.01 -0.05 -0.15 -0.04 1.46 1.21 2dadA13 LYS 82 HG3 0.01 0.36 -0.15 -0.04 1.46 1.64 2dadA13 LYS 82 HD2 0.00 -0.15 0.06 -0.04 1.69 1.57 2dadA13 LYS 82 HD3 -0.01 -0.13 -0.00 -0.04 1.68 1.50 2dadA13 LYS 82 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2dadA13 LYS 82 HE3 -0.00 0.15 0.06 -0.04 2.99 3.16 2dadA13 SER 83 H 0.11 0.23 0.20 -0.55 8.46 8.46 2dadA13 SER 83 HA -0.11 0.01 0.27 -0.75 4.49 3.90 2dadA13 SER 83 HB2 -0.56 0.18 0.19 -0.04 3.95 3.73 2dadA13 SER 83 HB3 -0.38 0.18 0.06 -0.04 3.93 3.76 2dadA13 LEU 84 H 0.06 0.49 0.10 -0.55 8.37 8.48 2dadA13 LEU 84 HA 0.24 0.43 1.06 -0.75 4.35 5.32 2dadA13 LEU 84 HB2 0.34 -0.15 -0.00 -0.04 1.64 1.79 2dadA13 LEU 84 HB3 0.50 -0.01 -0.04 -0.04 1.64 2.05 2dadA13 LEU 84 HG -0.23 -0.10 -0.35 -0.04 1.64 0.92 2dadA13 LEU 84 HD13 -0.82 0.02 -0.16 -0.04 0.93 -0.08 2dadA13 LEU 84 HD23 -0.07 0.05 -0.34 -0.04 0.89 0.50 2dadA13 ARG 85 H 0.26 0.25 0.12 -0.55 8.46 8.54 2dadA13 ARG 85 HA 0.09 0.02 0.67 -0.75 4.34 4.36 2dadA13 ARG 85 HB2 0.44 0.11 -0.26 -0.04 1.90 2.16 2dadA13 ARG 85 HB3 0.24 -0.07 0.05 -0.04 1.80 1.98 2dadA13 ARG 85 HG2 -0.08 0.11 -0.21 -0.04 1.67 1.44 2dadA13 ARG 85 HG3 -0.15 0.01 0.03 -0.04 1.67 1.51 2dadA13 ARG 85 HD2 -0.04 0.03 -0.07 -0.04 3.22 3.10 2dadA13 ARG 85 HD3 0.04 -0.06 -0.10 -0.04 3.22 3.06 2dadA13 PHE 86 H -0.27 0.10 0.06 -0.55 8.34 7.68 2dadA13 PHE 86 HA -1.14 0.12 0.55 -0.75 4.62 3.39 2dadA13 PHE 86 HB2 -1.55 0.06 -0.05 -0.04 3.15 1.57 2dadA13 PHE 86 HB3 -0.52 -0.04 0.10 -0.04 3.06 2.56 2dadA13 PHE 86 HD2 -0.46 0.04 -0.13 -0.04 7.28 6.69 2dadA13 PHE 86 HE2 -0.07 0.21 -0.05 -0.04 7.38 7.43 2dadA13 PHE 86 HZ -0.05 -0.09 -0.07 -0.04 7.32 7.06 2dadA13 ILE 87 H -0.85 0.33 0.18 -0.55 8.25 7.36 2dadA13 ILE 87 HA -0.41 0.16 0.66 -0.75 4.18 3.84 2dadA13 ILE 87 HB -0.37 -0.08 0.17 -0.04 1.89 1.57 2dadA13 ILE 87 HG12 -0.24 0.11 -0.08 -0.04 1.49 1.24 2dadA13 ILE 87 HG13 -0.33 0.04 -0.21 -0.04 1.21 0.68 2dadA13 ILE 87 HG23 -0.19 0.01 -0.03 -0.04 0.93 0.68 2dadA13 ILE 87 HD13 -0.12 -0.02 -0.10 -0.04 0.88 0.60 2dadA13 SER 88 H -0.80 0.12 0.29 -0.55 8.46 7.52 2dadA13 SER 88 HA -0.51 0.11 0.49 -0.75 4.49 3.82 2dadA13 SER 88 HB2 -0.20 0.18 0.04 -0.04 3.95 3.93 2dadA13 SER 88 HB3 -0.19 -0.06 -0.07 -0.04 3.93 3.57 2dadA13 GLY 89 H 0.13 0.15 0.18 -0.55 8.43 8.34 2dadA13 GLY 89 HA2 0.17 0.10 0.62 -0.51 4.01 4.38 2dadA13 GLY 89 HA3 0.16 0.05 0.31 -0.51 4.01 4.02 2dadA13 PRO 90 HA 0.03 0.10 0.39 -0.51 4.44 4.45 2dadA13 PRO 90 HB2 0.03 0.06 0.07 -0.04 2.28 2.40 2dadA13 PRO 90 HB3 0.04 0.01 0.13 -0.04 2.02 2.16 2dadA13 PRO 90 HG2 0.05 0.07 -0.02 -0.04 2.03 2.09 2dadA13 PRO 90 HG3 0.06 0.03 0.06 -0.04 2.03 2.14 2dadA13 PRO 90 HD2 0.09 0.13 0.12 -0.04 3.68 3.98 2dadA13 PRO 90 HD3 0.10 0.01 0.08 -0.04 3.65 3.80 2dadA13 SER 91 H 0.05 -0.05 -0.72 -0.55 8.46 7.19 2dadA13 SER 91 HA 0.02 0.19 0.83 -0.75 4.49 4.78 2dadA13 SER 91 HB2 0.02 0.05 -0.02 -0.04 3.95 3.96 2dadA13 SER 91 HB3 0.03 -0.02 -0.06 -0.04 3.93 3.85 2dadA13 SER 92 H 0.01 0.22 0.11 -0.55 8.46 8.25 2dadA13 SER 92 HA 0.00 0.13 0.93 -0.75 4.49 4.80 2dadA13 SER 92 HB2 0.00 0.01 0.10 -0.04 3.95 4.02 2dadA13 SER 92 HB3 -0.00 0.01 -0.03 -0.04 3.93 3.86 2dadA13 GLY 93 H 0.00 0.15 0.02 -0.55 8.43 8.06 2dadA13 GLY 93 HA2 0.00 0.15 0.36 -0.51 4.01 4.02 2dadA13 GLY 93 HA3 0.00 0.06 0.18 -0.51 4.01 3.75