============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 3 0.900 53.793 -66.019 5.157 -99.200 -91.000 HIS 20 0.900 43.944 -42.526 -2.433 -99.200 -91.000 PHE 27 1.000 25.634 -40.052 1.591 -99.200 -91.000 PHE 33 1.000 29.084 -36.390 -9.467 -99.200 -91.000 PHE 65 1.000 32.981 -50.835 -18.283 -99.200 -91.000 TYR 77 0.840 32.356 -32.795 -5.746 -99.200 -91.000 TYR 89 0.840 39.405 -62.286 -17.683 -99.200 -91.000 HIS 117 0.900 18.990 -19.348 -6.759 -99.200 -91.000 PHE 125 1.000 27.840 -22.626 -10.797 -99.200 -91.000 TYR 140 0.840 20.822 -20.783 -16.423 -99.200 -91.000 PHE 145 1.000 29.481 -16.543 -6.805 -99.200 -91.000 HIS 147 0.900 37.918 -24.844 -4.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d7sD1 MET 1 HA 0.10 -0.13 0.17 -0.75 4.52 3.90 3d7sD1 MET 1 HB2 0.03 -0.01 0.04 -0.04 2.15 2.17 3d7sD1 MET 1 HB3 0.02 0.01 -0.03 -0.04 2.03 1.99 3d7sD1 MET 1 HG2 0.03 -0.03 -0.03 -0.04 2.63 2.56 3d7sD1 MET 1 HG3 0.03 -0.02 0.03 -0.04 2.56 2.56 3d7sD1 MET 1 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 3d7sD1 THR 2 H 0.10 -0.02 0.04 -0.55 8.28 7.86 3d7sD1 THR 2 HA 0.04 -0.07 0.34 -0.75 4.39 3.95 3d7sD1 THR 2 HB -0.03 0.18 0.59 -0.04 4.32 5.02 3d7sD1 THR 2 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.17 3d7sD1 HIS 3 H 0.16 -0.01 0.03 -0.55 8.41 8.05 3d7sD1 HIS 3 HA -0.00 0.26 0.81 -0.75 4.63 4.95 3d7sD1 HIS 3 HB2 -0.00 -0.04 0.14 -0.04 3.26 3.32 3d7sD1 HIS 3 HB3 0.00 -0.04 0.18 -0.04 3.20 3.29 3d7sD1 HIS 3 HD2 0.00 -0.00 -0.01 -0.04 6.97 6.91 3d7sD1 HIS 3 HE1 0.00 0.05 -0.10 -0.04 7.75 7.66 3d7sD1 ASP 4 H 0.15 0.12 0.04 -0.55 8.40 8.16 3d7sD1 ASP 4 HA 0.04 0.03 0.49 -0.75 4.63 4.43 3d7sD1 ASP 4 HB2 0.03 -0.02 0.06 -0.04 2.71 2.73 3d7sD1 ASP 4 HB3 0.02 0.09 0.13 -0.04 2.70 2.90 3d7sD1 ASN 5 H 0.03 0.30 0.16 -0.55 8.53 8.47 3d7sD1 ASN 5 HA 0.01 0.04 0.33 -0.75 4.76 4.38 3d7sD1 ASN 5 HB2 0.00 0.00 0.17 -0.04 2.88 3.01 3d7sD1 ASN 5 HB3 0.01 0.20 0.42 -0.04 2.79 3.39 3d7sD1 ASN 5 HD21 -0.02 -0.04 -0.10 -0.04 7.03 6.83 3d7sD1 ASN 5 HD22 0.00 0.09 -0.03 -0.04 7.74 7.76 3d7sD1 LYS 6 H 0.00 0.19 0.18 -0.55 8.42 8.25 3d7sD1 LYS 6 HA 0.01 0.23 1.04 -0.75 4.32 4.84 3d7sD1 LYS 6 HB2 0.00 -0.01 0.03 -0.04 1.87 1.85 3d7sD1 LYS 6 HB3 0.00 0.05 0.10 -0.04 1.79 1.90 3d7sD1 LYS 6 HG2 0.01 0.07 -0.07 -0.04 1.46 1.42 3d7sD1 LYS 6 HG3 0.01 -0.15 -0.44 -0.04 1.46 0.83 3d7sD1 LYS 6 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 3d7sD1 LYS 6 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.59 3d7sD1 LYS 6 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 3d7sD1 LYS 6 HE3 0.00 0.01 -0.02 -0.04 2.99 2.93 3d7sD1 LEU 7 H 0.00 0.35 0.25 -0.55 8.37 8.42 3d7sD1 LEU 7 HA -0.00 0.09 0.51 -0.75 4.35 4.19 3d7sD1 LEU 7 HB2 -0.00 0.02 -0.34 -0.04 1.64 1.27 3d7sD1 LEU 7 HB3 -0.00 0.06 -0.09 -0.04 1.64 1.57 3d7sD1 LEU 7 HG -0.01 0.07 0.09 -0.04 1.64 1.76 3d7sD1 LEU 7 HD13 -0.01 0.06 0.02 -0.04 0.93 0.96 3d7sD1 LEU 7 HD23 -0.00 -0.11 0.20 -0.04 0.89 0.94 3d7sD1 GLN 8 H -0.00 -0.08 0.23 -0.55 8.47 8.07 3d7sD1 GLN 8 HA -0.00 0.18 0.80 -0.75 4.36 4.59 3d7sD1 GLN 8 HB2 -0.00 0.03 0.09 -0.04 2.15 2.23 3d7sD1 GLN 8 HB3 -0.00 -0.03 -0.17 -0.04 2.02 1.78 3d7sD1 GLN 8 HG2 -0.00 0.03 -0.40 -0.04 2.40 1.99 3d7sD1 GLN 8 HG3 -0.00 0.01 -0.06 -0.04 2.39 2.29 3d7sD1 GLN 8 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.93 3d7sD1 GLN 8 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.63 3d7sD1 VAL 9 H -0.00 -0.12 0.19 -0.55 8.24 7.76 3d7sD1 VAL 9 HA 0.00 0.29 1.02 -0.75 4.13 4.68 3d7sD1 VAL 9 HB -0.00 0.03 0.14 -0.04 2.12 2.25 3d7sD1 VAL 9 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.82 3d7sD1 VAL 9 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.85 3d7sD1 GLU 10 H 0.00 0.32 0.16 -0.55 8.60 8.54 3d7sD1 GLU 10 HA -0.00 0.07 0.27 -0.75 4.29 3.87 3d7sD1 GLU 10 HB2 0.00 0.10 -0.32 -0.04 2.09 1.83 3d7sD1 GLU 10 HB3 0.00 0.06 -0.05 -0.04 1.99 1.97 3d7sD1 GLU 10 HG2 0.00 -0.07 0.16 -0.04 2.34 2.39 3d7sD1 GLU 10 HG3 -0.00 0.06 0.13 -0.04 2.34 2.49 3d7sD1 ALA 11 H 0.01 0.14 0.10 -0.55 8.40 8.10 3d7sD1 ALA 11 HA 0.01 0.08 0.60 -0.75 4.34 4.27 3d7sD1 ALA 11 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 3d7sD1 ILE 12 H 0.01 0.14 0.19 -0.55 8.25 8.04 3d7sD1 ILE 12 HA 0.02 0.13 0.60 -0.75 4.18 4.18 3d7sD1 ILE 12 HB 0.02 0.09 0.06 -0.04 1.89 2.02 3d7sD1 ILE 12 HG12 0.01 -0.05 -0.13 -0.04 1.49 1.28 3d7sD1 ILE 12 HG13 0.01 0.11 0.14 -0.04 1.21 1.43 3d7sD1 ILE 12 HG23 0.02 -0.12 0.08 -0.04 0.93 0.87 3d7sD1 ILE 12 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.83 3d7sD1 LYS 13 H 0.03 -0.00 0.10 -0.55 8.42 7.99 3d7sD1 LYS 13 HA 0.05 0.03 0.28 -0.75 4.32 3.93 3d7sD1 LYS 13 HB2 0.03 0.04 0.06 -0.04 1.87 1.96 3d7sD1 LYS 13 HB3 0.04 -0.23 0.19 -0.04 1.79 1.76 3d7sD1 LYS 13 HG2 0.04 -0.01 0.10 -0.04 1.46 1.55 3d7sD1 LYS 13 HG3 0.03 0.00 0.11 -0.04 1.46 1.56 3d7sD1 LYS 13 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 3d7sD1 LYS 13 HD3 0.03 -0.05 0.04 -0.04 1.68 1.66 3d7sD1 LYS 13 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 3d7sD1 LYS 13 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 3d7sD1 ARG 14 H 0.06 -0.07 0.13 -0.55 8.46 8.03 3d7sD1 ARG 14 HA 0.09 0.26 0.41 -0.75 4.34 4.35 3d7sD1 ARG 14 HB2 0.06 -0.07 0.20 -0.04 1.90 2.04 3d7sD1 ARG 14 HB3 0.09 -0.22 0.29 -0.04 1.80 1.92 3d7sD1 ARG 14 HG2 0.06 0.35 0.13 -0.04 1.67 2.17 3d7sD1 ARG 14 HG3 0.07 -0.11 0.05 -0.04 1.67 1.64 3d7sD1 ARG 14 HD2 -0.01 -0.16 0.23 -0.04 3.22 3.25 3d7sD1 ARG 14 HD3 0.04 0.05 0.14 -0.04 3.22 3.40 3d7sD1 GLY 15 H 0.27 0.14 0.19 -0.55 8.43 8.48 3d7sD1 GLY 15 HA2 0.47 -0.19 0.30 -0.51 4.01 4.08 3d7sD1 GLY 15 HA3 0.15 0.23 0.73 -0.51 4.01 4.61 3d7sD1 THR 16 H 0.04 0.42 0.14 -0.55 8.28 8.32 3d7sD1 THR 16 HA -0.48 -0.12 0.53 -0.75 4.39 3.57 3d7sD1 THR 16 HB -0.15 0.07 0.01 -0.04 4.32 4.20 3d7sD1 THR 16 HG23 -0.31 0.00 -0.02 -0.04 1.22 0.86 3d7sD1 VAL 17 H -0.15 0.17 -0.07 -0.55 8.24 7.65 3d7sD1 VAL 17 HA -0.05 0.07 0.81 -0.75 4.13 4.21 3d7sD1 VAL 17 HB -0.04 0.08 -0.02 -0.04 2.12 2.09 3d7sD1 VAL 17 HG13 -0.02 0.07 0.17 -0.04 0.97 1.15 3d7sD1 VAL 17 HG23 -0.01 0.01 -0.30 -0.04 0.95 0.60 3d7sD1 ILE 18 H -0.03 0.38 0.19 -0.55 8.25 8.24 3d7sD1 ILE 18 HA -0.04 0.39 1.24 -0.75 4.18 5.01 3d7sD1 ILE 18 HB -0.02 -0.21 0.09 -0.04 1.89 1.70 3d7sD1 ILE 18 HG12 -0.06 0.06 -0.17 -0.04 1.49 1.28 3d7sD1 ILE 18 HG13 -0.05 -0.11 -0.40 -0.04 1.21 0.60 3d7sD1 ILE 18 HG23 -0.02 0.01 -0.24 -0.04 0.93 0.64 3d7sD1 ILE 18 HD13 -0.05 -0.01 -0.16 -0.04 0.88 0.61 3d7sD1 ASP 19 H -0.01 0.74 0.42 -0.55 8.40 9.00 3d7sD1 ASP 19 HA -0.00 0.14 1.20 -0.75 4.63 5.22 3d7sD1 ASP 19 HB2 0.00 0.05 -0.12 -0.04 2.71 2.60 3d7sD1 ASP 19 HB3 0.02 -0.10 0.11 -0.04 2.70 2.69 3d7sD1 HIS 20 H -0.02 0.12 0.15 -0.55 8.41 8.12 3d7sD1 HIS 20 HA -0.00 -0.11 0.50 -0.75 4.63 4.26 3d7sD1 HIS 20 HB2 -0.01 -0.09 -0.36 -0.04 3.26 2.77 3d7sD1 HIS 20 HB3 -0.00 0.28 0.32 -0.04 3.20 3.75 3d7sD1 HIS 20 HD2 0.00 -0.06 -0.06 -0.04 6.97 6.81 3d7sD1 HIS 20 HE1 -0.00 0.31 0.13 -0.04 7.75 8.14 3d7sD1 ILE 21 H 0.08 -0.02 0.32 -0.55 8.25 8.08 3d7sD1 ILE 21 HA 0.09 0.23 0.71 -0.75 4.18 4.45 3d7sD1 ILE 21 HB 0.03 -0.24 0.06 -0.04 1.89 1.71 3d7sD1 ILE 21 HG12 0.03 0.04 -0.85 -0.04 1.49 0.67 3d7sD1 ILE 21 HG13 0.02 -0.11 -0.35 -0.04 1.21 0.72 3d7sD1 ILE 21 HG23 0.05 0.04 -0.25 -0.04 0.93 0.73 3d7sD1 ILE 21 HD13 0.02 0.04 -0.04 -0.04 0.88 0.86 3d7sD1 PRO 22 HA 0.08 0.07 0.41 -0.51 4.44 4.50 3d7sD1 PRO 22 HB2 0.06 0.06 0.03 -0.04 2.28 2.39 3d7sD1 PRO 22 HB3 0.05 -0.00 0.18 -0.04 2.02 2.21 3d7sD1 PRO 22 HG2 0.06 0.23 0.18 -0.04 2.03 2.45 3d7sD1 PRO 22 HG3 0.06 0.01 0.11 -0.04 2.03 2.17 3d7sD1 PRO 22 HD2 0.08 0.15 0.14 -0.04 3.68 4.00 3d7sD1 PRO 22 HD3 0.08 0.18 0.20 -0.04 3.65 4.07 3d7sD1 ALA 23 H 0.05 0.18 0.15 -0.55 8.40 8.22 3d7sD1 ALA 23 HA 0.04 0.06 0.69 -0.75 4.34 4.37 3d7sD1 ALA 23 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 3d7sD1 GLN 24 H 0.05 0.13 0.17 -0.55 8.47 8.27 3d7sD1 GLN 24 HA 0.08 -0.00 0.35 -0.75 4.36 4.03 3d7sD1 GLN 24 HB2 0.05 0.33 -0.11 -0.04 2.15 2.37 3d7sD1 GLN 24 HB3 0.05 0.04 0.14 -0.04 2.02 2.21 3d7sD1 GLN 24 HG2 0.04 -0.07 -0.14 -0.04 2.40 2.18 3d7sD1 GLN 24 HG3 0.04 0.06 -0.03 -0.04 2.39 2.42 3d7sD1 GLN 24 HE21 0.04 0.02 0.03 -0.04 6.97 7.02 3d7sD1 GLN 24 HE22 0.03 -0.02 0.02 -0.04 7.69 7.68 3d7sD1 ILE 25 H 0.06 0.05 -1.14 -0.55 8.25 6.67 3d7sD1 ILE 25 HA 0.04 0.19 0.61 -0.75 4.18 4.26 3d7sD1 ILE 25 HB 0.06 -0.04 -0.30 -0.04 1.89 1.57 3d7sD1 ILE 25 HG12 0.08 0.07 -0.01 -0.04 1.49 1.59 3d7sD1 ILE 25 HG13 0.10 0.02 -0.01 -0.04 1.21 1.27 3d7sD1 ILE 25 HG23 0.08 0.04 -0.16 -0.04 0.93 0.85 3d7sD1 ILE 25 HD13 0.06 0.04 -0.24 -0.04 0.88 0.69 3d7sD1 GLY 26 H 0.06 -0.07 -0.16 -0.55 8.43 7.72 3d7sD1 GLY 26 HA2 0.04 0.16 0.23 -0.51 4.01 3.93 3d7sD1 GLY 26 HA3 0.07 -0.02 0.26 -0.51 4.01 3.80 3d7sD1 PHE 27 H 0.20 0.05 -0.09 -0.55 8.34 7.94 3d7sD1 PHE 27 HA -0.00 0.05 0.25 -0.75 4.62 4.17 3d7sD1 PHE 27 HB2 0.00 -0.01 0.06 -0.04 3.15 3.16 3d7sD1 PHE 27 HB3 0.00 0.01 -0.04 -0.04 3.06 2.99 3d7sD1 PHE 27 HD2 -0.00 -0.01 0.01 -0.04 7.28 7.24 3d7sD1 PHE 27 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.33 3d7sD1 PHE 27 HZ -0.00 0.03 -0.03 -0.04 7.32 7.28 3d7sD1 LYS 28 H -0.05 0.05 -0.85 -0.55 8.42 7.01 3d7sD1 LYS 28 HA -0.46 -0.03 0.25 -0.75 4.32 3.33 3d7sD1 LYS 28 HB2 -0.12 0.00 0.05 -0.04 1.87 1.76 3d7sD1 LYS 28 HB3 -0.13 0.17 0.15 -0.04 1.79 1.94 3d7sD1 LYS 28 HG2 -0.40 0.02 -0.16 -0.04 1.46 0.87 3d7sD1 LYS 28 HG3 -0.27 -0.06 -0.05 -0.04 1.46 1.04 3d7sD1 LYS 28 HD2 -0.07 0.03 0.01 -0.04 1.69 1.62 3d7sD1 LYS 28 HD3 -0.15 0.02 -0.03 -0.04 1.68 1.48 3d7sD1 LYS 28 HE2 -0.10 -0.04 -0.01 -0.04 2.99 2.81 3d7sD1 LYS 28 HE3 -0.04 0.03 0.04 -0.04 2.99 2.97 3d7sD1 LEU 29 H -0.08 0.38 0.02 -0.55 8.37 8.14 3d7sD1 LEU 29 HA 0.15 0.01 0.28 -0.75 4.35 4.04 3d7sD1 LEU 29 HB2 -0.02 0.01 -0.07 -0.04 1.64 1.52 3d7sD1 LEU 29 HB3 -0.12 -0.02 0.00 -0.04 1.64 1.46 3d7sD1 LEU 29 HG -0.08 -0.04 0.10 -0.04 1.64 1.58 3d7sD1 LEU 29 HD13 -0.00 0.08 0.03 -0.04 0.93 1.00 3d7sD1 LEU 29 HD23 -0.09 -0.00 -0.03 -0.04 0.89 0.73 3d7sD1 LEU 30 H -0.00 0.39 -0.72 -0.55 8.37 7.48 3d7sD1 LEU 30 HA 0.07 0.01 0.42 -0.75 4.35 4.08 3d7sD1 LEU 30 HB2 0.19 0.15 0.24 -0.04 1.64 2.18 3d7sD1 LEU 30 HB3 0.15 -0.06 -0.03 -0.04 1.64 1.66 3d7sD1 LEU 30 HG 0.09 0.02 -0.06 -0.04 1.64 1.65 3d7sD1 LEU 30 HD13 0.09 -0.06 -0.24 -0.04 0.93 0.68 3d7sD1 LEU 30 HD23 0.27 -0.03 -0.02 -0.04 0.89 1.07 3d7sD1 SER 31 H -0.15 0.33 0.14 -0.55 8.46 8.25 3d7sD1 SER 31 HA 0.01 -0.03 0.38 -0.75 4.49 4.09 3d7sD1 SER 31 HB2 -0.14 0.03 -0.03 -0.04 3.95 3.76 3d7sD1 SER 31 HB3 -0.05 -0.05 0.08 -0.04 3.93 3.88 3d7sD1 LEU 32 H -0.16 0.56 -0.20 -0.55 8.37 8.03 3d7sD1 LEU 32 HA -0.21 0.06 0.34 -0.75 4.35 3.78 3d7sD1 LEU 32 HB2 -0.19 0.09 -0.19 -0.04 1.64 1.31 3d7sD1 LEU 32 HB3 -0.54 0.04 -0.21 -0.04 1.64 0.89 3d7sD1 LEU 32 HG -0.42 -0.02 -0.07 -0.04 1.64 1.09 3d7sD1 LEU 32 HD13 -0.30 0.03 0.06 -0.04 0.93 0.68 3d7sD1 LEU 32 HD23 -0.22 -0.03 -0.06 -0.04 0.89 0.54 3d7sD1 PHE 33 H 0.17 0.41 -0.26 -0.55 8.34 8.11 3d7sD1 PHE 33 HA -0.02 0.17 0.80 -0.75 4.62 4.81 3d7sD1 PHE 33 HB2 -0.04 0.16 0.05 -0.04 3.15 3.28 3d7sD1 PHE 33 HB3 -0.01 -0.09 0.09 -0.04 3.06 3.00 3d7sD1 PHE 33 HD2 -0.06 0.02 -0.01 -0.04 7.28 7.18 3d7sD1 PHE 33 HE2 -0.15 0.07 -0.04 -0.04 7.38 7.22 3d7sD1 PHE 33 HZ 0.17 0.05 0.05 -0.04 7.32 7.55 3d7sD1 LYS 34 H 0.01 0.30 -0.46 -0.55 8.42 7.72 3d7sD1 LYS 34 HA 0.03 0.01 0.33 -0.75 4.32 3.93 3d7sD1 LYS 34 HB2 0.04 0.17 -0.15 -0.04 1.87 1.89 3d7sD1 LYS 34 HB3 0.03 -0.15 0.19 -0.04 1.79 1.81 3d7sD1 LYS 34 HG2 0.00 -0.03 0.02 -0.04 1.46 1.42 3d7sD1 LYS 34 HG3 -0.02 0.15 -0.14 -0.04 1.46 1.40 3d7sD1 LYS 34 HD2 -0.01 0.03 -0.08 -0.04 1.69 1.59 3d7sD1 LYS 34 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 3d7sD1 LYS 34 HE2 -0.02 0.07 -0.01 -0.04 2.99 2.99 3d7sD1 LYS 34 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3d7sD1 LEU 35 H 0.06 0.58 -0.02 -0.55 8.37 8.45 3d7sD1 LEU 35 HA 0.05 0.16 0.64 -0.75 4.35 4.45 3d7sD1 LEU 35 HB2 0.06 -0.07 0.12 -0.04 1.64 1.71 3d7sD1 LEU 35 HB3 0.04 -0.04 0.11 -0.04 1.64 1.71 3d7sD1 LEU 35 HG 0.10 0.24 -0.02 -0.04 1.64 1.92 3d7sD1 LEU 35 HD13 -0.00 -0.04 -0.20 -0.04 0.93 0.64 3d7sD1 LEU 35 HD23 0.04 0.02 -0.22 -0.04 0.89 0.69 3d7sD1 THR 36 H 0.04 -0.10 -0.41 -0.55 8.28 7.26 3d7sD1 THR 36 HA 0.03 0.12 0.45 -0.75 4.39 4.24 3d7sD1 THR 36 HB 0.03 0.00 0.06 -0.04 4.32 4.38 3d7sD1 THR 36 HG23 0.05 0.06 -0.09 -0.04 1.22 1.20 3d7sD1 GLU 37 H 0.03 0.05 -0.08 -0.55 8.60 8.06 3d7sD1 GLU 37 HA 0.02 0.12 0.44 -0.75 4.29 4.12 3d7sD1 GLU 37 HB2 0.03 0.13 0.17 -0.04 2.09 2.39 3d7sD1 GLU 37 HB3 0.02 0.00 0.25 -0.04 1.99 2.23 3d7sD1 GLU 37 HG2 0.02 0.03 0.07 -0.04 2.34 2.41 3d7sD1 GLU 37 HG3 0.02 0.01 0.06 -0.04 2.34 2.38 3d7sD1 THR 38 H 0.02 0.68 -0.80 -0.55 8.28 7.64 3d7sD1 THR 38 HA 0.02 0.14 0.49 -0.75 4.39 4.28 3d7sD1 THR 38 HB 0.02 -0.42 0.18 -0.04 4.32 4.06 3d7sD1 THR 38 HG23 0.02 0.04 -0.21 -0.04 1.22 1.03 3d7sD1 ASP 39 H 0.02 0.04 0.11 -0.55 8.40 8.01 3d7sD1 ASP 39 HA 0.01 0.22 0.71 -0.75 4.63 4.82 3d7sD1 ASP 39 HB2 0.01 -0.03 0.00 -0.04 2.71 2.66 3d7sD1 ASP 39 HB3 0.01 0.00 0.17 -0.04 2.70 2.84 3d7sD1 GLN 40 H 0.02 0.00 0.05 -0.55 8.47 8.00 3d7sD1 GLN 40 HA 0.02 0.17 0.72 -0.75 4.36 4.51 3d7sD1 GLN 40 HB2 0.03 -0.00 -0.02 -0.04 2.15 2.12 3d7sD1 GLN 40 HB3 0.03 0.11 0.17 -0.04 2.02 2.28 3d7sD1 GLN 40 HG2 0.03 0.07 -0.01 -0.04 2.40 2.45 3d7sD1 GLN 40 HG3 0.02 0.02 -0.04 -0.04 2.39 2.35 3d7sD1 GLN 40 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 3d7sD1 GLN 40 HE22 0.02 0.14 -0.20 -0.04 7.69 7.60 3d7sD1 ARG 41 H 0.02 0.11 0.14 -0.55 8.46 8.18 3d7sD1 ARG 41 HA 0.02 0.05 0.47 -0.75 4.34 4.12 3d7sD1 ARG 41 HB2 0.02 0.02 0.07 -0.04 1.90 1.96 3d7sD1 ARG 41 HB3 0.02 -0.00 0.14 -0.04 1.80 1.91 3d7sD1 ARG 41 HG2 0.03 -0.10 0.11 -0.04 1.67 1.67 3d7sD1 ARG 41 HG3 0.03 0.05 0.13 -0.04 1.67 1.84 3d7sD1 ARG 41 HD2 0.02 0.02 -0.09 -0.04 3.22 3.13 3d7sD1 ARG 41 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.10 3d7sD1 ILE 42 H 0.02 0.17 0.23 -0.55 8.25 8.12 3d7sD1 ILE 42 HA 0.02 0.26 0.85 -0.75 4.18 4.56 3d7sD1 ILE 42 HB 0.02 -0.04 0.12 -0.04 1.89 1.96 3d7sD1 ILE 42 HG12 0.03 -0.05 -0.34 -0.04 1.49 1.08 3d7sD1 ILE 42 HG13 0.02 0.47 -0.23 -0.04 1.21 1.43 3d7sD1 ILE 42 HG23 0.03 0.07 0.10 -0.04 0.93 1.08 3d7sD1 ILE 42 HD13 0.03 0.00 -0.15 -0.04 0.88 0.72 3d7sD1 THR 43 H 0.01 0.02 -0.21 -0.55 8.28 7.56 3d7sD1 THR 43 HA 0.01 -0.02 0.43 -0.75 4.39 4.06 3d7sD1 THR 43 HB 0.01 0.03 0.05 -0.04 4.32 4.36 3d7sD1 THR 43 HG23 0.01 -0.03 0.04 -0.04 1.22 1.19 3d7sD1 ILE 44 H 0.00 0.12 0.20 -0.55 8.25 8.03 3d7sD1 ILE 44 HA 0.00 0.17 0.64 -0.75 4.18 4.23 3d7sD1 ILE 44 HB 0.01 -0.02 0.28 -0.04 1.89 2.12 3d7sD1 ILE 44 HG12 0.01 -0.04 -0.20 -0.04 1.49 1.22 3d7sD1 ILE 44 HG13 0.03 -0.05 -0.06 -0.04 1.21 1.09 3d7sD1 ILE 44 HG23 0.02 -0.00 -0.23 -0.04 0.93 0.68 3d7sD1 ILE 44 HD13 0.01 0.02 0.03 -0.04 0.88 0.90 3d7sD1 GLY 45 H 0.01 0.34 0.20 -0.55 8.43 8.43 3d7sD1 GLY 45 HA2 -0.00 -0.01 0.45 -0.51 4.01 3.93 3d7sD1 GLY 45 HA3 -0.00 0.12 0.42 -0.51 4.01 4.03 3d7sD1 LEU 46 H -0.00 0.18 0.19 -0.55 8.37 8.19 3d7sD1 LEU 46 HA 0.01 0.20 1.12 -0.75 4.35 4.92 3d7sD1 LEU 46 HB2 0.01 0.05 0.10 -0.04 1.64 1.76 3d7sD1 LEU 46 HB3 0.02 -0.06 0.13 -0.04 1.64 1.69 3d7sD1 LEU 46 HG 0.04 0.01 0.05 -0.04 1.64 1.70 3d7sD1 LEU 46 HD13 0.03 0.02 -0.22 -0.04 0.93 0.71 3d7sD1 LEU 46 HD23 0.07 -0.09 0.05 -0.04 0.89 0.87 3d7sD1 ASN 47 H 0.01 0.07 0.16 -0.55 8.53 8.22 3d7sD1 ASN 47 HA -0.00 -0.08 0.39 -0.75 4.76 4.31 3d7sD1 ASN 47 HB2 0.00 0.16 0.07 -0.04 2.88 3.07 3d7sD1 ASN 47 HB3 0.00 0.03 0.18 -0.04 2.79 2.96 3d7sD1 ASN 47 HD21 0.02 -0.07 0.04 -0.04 7.03 6.97 3d7sD1 ASN 47 HD22 0.01 0.07 0.04 -0.04 7.74 7.82 3d7sD1 LEU 48 H -0.02 0.42 0.10 -0.55 8.37 8.32 3d7sD1 LEU 48 HA -0.01 0.20 0.85 -0.75 4.35 4.63 3d7sD1 LEU 48 HB2 -0.02 0.05 -0.01 -0.04 1.64 1.61 3d7sD1 LEU 48 HB3 -0.01 0.04 -0.20 -0.04 1.64 1.43 3d7sD1 LEU 48 HG -0.03 0.01 -0.00 -0.04 1.64 1.57 3d7sD1 LEU 48 HD13 -0.03 0.02 -0.22 -0.04 0.93 0.67 3d7sD1 LEU 48 HD23 -0.01 -0.02 -0.25 -0.04 0.89 0.57 3d7sD1 PRO 49 HA -0.04 -0.04 0.45 -0.51 4.44 4.30 3d7sD1 PRO 49 HB2 -0.01 0.03 0.04 -0.04 2.28 2.30 3d7sD1 PRO 49 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.97 3d7sD1 PRO 49 HG2 -0.01 0.05 0.06 -0.04 2.03 2.09 3d7sD1 PRO 49 HG3 -0.01 0.14 -0.00 -0.04 2.03 2.12 3d7sD1 PRO 49 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 3d7sD1 PRO 49 HD3 -0.01 0.21 0.16 -0.04 3.65 3.97 3d7sD1 SER 50 H -0.07 -0.05 0.07 -0.55 8.46 7.86 3d7sD1 SER 50 HA -0.04 0.15 0.55 -0.75 4.49 4.40 3d7sD1 SER 50 HB2 -0.07 0.09 -0.24 -0.04 3.95 3.68 3d7sD1 SER 50 HB3 -0.16 -0.02 -0.11 -0.04 3.93 3.60 3d7sD1 GLY 51 H -0.03 -0.08 0.01 -0.55 8.43 7.79 3d7sD1 GLY 51 HA2 0.02 0.01 0.34 -0.51 4.01 3.87 3d7sD1 GLY 51 HA3 0.02 0.27 0.97 -0.51 4.01 4.77 3d7sD1 GLU 52 H 0.03 0.34 0.20 -0.55 8.60 8.63 3d7sD1 GLU 52 HA 0.09 0.12 0.36 -0.75 4.29 4.09 3d7sD1 GLU 52 HB2 0.08 0.01 -0.51 -0.04 2.09 1.63 3d7sD1 GLU 52 HB3 0.08 -0.15 -0.03 -0.04 1.99 1.85 3d7sD1 GLU 52 HG2 0.28 0.15 0.22 -0.04 2.34 2.94 3d7sD1 GLU 52 HG3 0.48 0.07 0.10 -0.04 2.34 2.96 3d7sD1 MET 53 H 0.05 0.17 0.15 -0.55 8.47 8.29 3d7sD1 MET 53 HA 0.02 0.17 0.60 -0.75 4.52 4.56 3d7sD1 MET 53 HB2 0.02 0.04 0.15 -0.04 2.15 2.32 3d7sD1 MET 53 HB3 0.02 0.00 0.12 -0.04 2.03 2.14 3d7sD1 MET 53 HG2 0.02 0.03 0.04 -0.04 2.63 2.68 3d7sD1 MET 53 HG3 0.03 -0.09 0.06 -0.04 2.56 2.53 3d7sD1 MET 53 HE3 0.02 -0.02 -0.02 -0.04 2.10 2.05 3d7sD1 GLY 54 H 0.03 0.02 -0.20 -0.55 8.43 7.73 3d7sD1 GLY 54 HA2 0.01 0.17 0.57 -0.51 4.01 4.26 3d7sD1 GLY 54 HA3 0.02 0.02 0.29 -0.51 4.01 3.82 3d7sD1 ARG 55 H 0.03 0.12 0.14 -0.55 8.46 8.19 3d7sD1 ARG 55 HA 0.00 0.29 0.83 -0.75 4.34 4.71 3d7sD1 ARG 55 HB2 0.03 -0.05 0.02 -0.04 1.90 1.86 3d7sD1 ARG 55 HB3 0.01 -0.08 0.07 -0.04 1.80 1.76 3d7sD1 ARG 55 HG2 0.02 -0.03 -0.03 -0.04 1.67 1.59 3d7sD1 ARG 55 HG3 0.01 0.17 -0.12 -0.04 1.67 1.69 3d7sD1 ARG 55 HD2 0.02 -0.29 -0.62 -0.04 3.22 2.28 3d7sD1 ARG 55 HD3 0.02 -0.01 -0.08 -0.04 3.22 3.11 3d7sD1 LYS 56 H -0.01 0.18 0.11 -0.55 8.42 8.14 3d7sD1 LYS 56 HA -0.01 0.22 0.50 -0.75 4.32 4.28 3d7sD1 LYS 56 HB2 -0.23 0.12 -0.05 -0.04 1.87 1.67 3d7sD1 LYS 56 HB3 -0.16 0.06 -0.09 -0.04 1.79 1.56 3d7sD1 LYS 56 HG2 -0.24 0.08 -0.16 -0.04 1.46 1.09 3d7sD1 LYS 56 HG3 -0.69 -0.10 0.17 -0.04 1.46 0.80 3d7sD1 LYS 56 HD2 -1.10 0.11 -0.12 -0.04 1.69 0.54 3d7sD1 LYS 56 HD3 -0.31 -0.09 -0.16 -0.04 1.68 1.09 3d7sD1 LYS 56 HE2 -0.19 -0.01 -0.05 -0.04 2.99 2.70 3d7sD1 LYS 56 HE3 -0.36 -0.01 0.05 -0.04 2.99 2.63 3d7sD1 ASP 57 H -0.01 0.32 0.43 -0.55 8.40 8.59 3d7sD1 ASP 57 HA -0.02 0.15 1.07 -0.75 4.63 5.08 3d7sD1 ASP 57 HB2 0.03 0.05 0.08 -0.04 2.71 2.82 3d7sD1 ASP 57 HB3 0.02 0.07 0.06 -0.04 2.70 2.80 3d7sD1 LEU 58 H -0.01 0.40 0.29 -0.55 8.37 8.50 3d7sD1 LEU 58 HA -0.01 0.17 0.78 -0.75 4.35 4.54 3d7sD1 LEU 58 HB2 -0.02 -0.03 0.02 -0.04 1.64 1.57 3d7sD1 LEU 58 HB3 -0.02 0.18 0.12 -0.04 1.64 1.88 3d7sD1 LEU 58 HG -0.06 -0.10 -0.38 -0.04 1.64 1.06 3d7sD1 LEU 58 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.81 3d7sD1 LEU 58 HD23 -0.04 0.16 0.27 -0.04 0.89 1.24 3d7sD1 ILE 59 H -0.01 0.39 0.26 -0.55 8.25 8.33 3d7sD1 ILE 59 HA 0.00 0.17 0.99 -0.75 4.18 4.59 3d7sD1 ILE 59 HB -0.02 -0.05 -0.03 -0.04 1.89 1.74 3d7sD1 ILE 59 HG12 -0.01 -0.04 -0.35 -0.04 1.49 1.05 3d7sD1 ILE 59 HG13 -0.01 0.04 -0.19 -0.04 1.21 1.00 3d7sD1 ILE 59 HG23 -0.00 0.02 -0.10 -0.04 0.93 0.81 3d7sD1 ILE 59 HD13 0.02 0.11 -0.31 -0.04 0.88 0.65 3d7sD1 LYS 60 H 0.00 0.26 0.06 -0.55 8.42 8.19 3d7sD1 LYS 60 HA -0.01 0.07 0.79 -0.75 4.32 4.42 3d7sD1 LYS 60 HB2 0.01 0.21 0.07 -0.04 1.87 2.12 3d7sD1 LYS 60 HB3 0.01 0.00 -0.05 -0.04 1.79 1.71 3d7sD1 LYS 60 HG2 -0.00 0.08 0.01 -0.04 1.46 1.51 3d7sD1 LYS 60 HG3 -0.00 -0.12 -0.66 -0.04 1.46 0.63 3d7sD1 LYS 60 HD2 0.00 -0.04 -0.14 -0.04 1.69 1.47 3d7sD1 LYS 60 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 3d7sD1 LYS 60 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 3d7sD1 LYS 60 HE3 -0.00 -0.03 -0.12 -0.04 2.99 2.79 3d7sD1 ILE 61 H 0.00 0.40 0.22 -0.55 8.25 8.32 3d7sD1 ILE 61 HA 0.02 0.70 1.15 -0.75 4.18 5.29 3d7sD1 ILE 61 HB 0.01 -0.06 -0.06 -0.04 1.89 1.74 3d7sD1 ILE 61 HG12 0.04 -0.14 0.14 -0.04 1.49 1.49 3d7sD1 ILE 61 HG13 0.03 0.17 -0.10 -0.04 1.21 1.26 3d7sD1 ILE 61 HG23 0.02 0.03 -0.11 -0.04 0.93 0.84 3d7sD1 ILE 61 HD13 0.03 -0.04 -0.11 -0.04 0.88 0.72 3d7sD1 GLU 62 H 0.05 0.29 0.27 -0.55 8.60 8.65 3d7sD1 GLU 62 HA 0.11 0.10 0.64 -0.75 4.29 4.37 3d7sD1 GLU 62 HB2 0.05 0.33 -0.23 -0.04 2.09 2.19 3d7sD1 GLU 62 HB3 0.04 -0.10 -0.02 -0.04 1.99 1.87 3d7sD1 GLU 62 HG2 0.05 -0.04 -0.10 -0.04 2.34 2.21 3d7sD1 GLU 62 HG3 0.07 -0.16 -0.39 -0.04 2.34 1.82 3d7sD1 ASN 63 H 0.09 0.12 0.06 -0.55 8.53 8.27 3d7sD1 ASN 63 HA 0.01 0.01 0.34 -0.75 4.76 4.37 3d7sD1 ASN 63 HB2 0.03 0.28 0.26 -0.04 2.88 3.41 3d7sD1 ASN 63 HB3 0.02 0.00 0.16 -0.04 2.79 2.93 3d7sD1 ASN 63 HD21 0.02 0.02 -0.08 -0.04 7.03 6.95 3d7sD1 ASN 63 HD22 0.03 0.05 -0.15 -0.04 7.74 7.62 3d7sD1 THR 64 H 0.15 0.08 -0.71 -0.55 8.28 7.26 3d7sD1 THR 64 HA 0.11 0.21 0.93 -0.75 4.39 4.89 3d7sD1 THR 64 HB 0.07 -0.01 -0.05 -0.04 4.32 4.30 3d7sD1 THR 64 HG23 0.06 0.02 -0.14 -0.04 1.22 1.11 3d7sD1 PHE 65 H 0.23 0.27 0.05 -0.55 8.34 8.34 3d7sD1 PHE 65 HA -0.01 0.07 0.97 -0.75 4.62 4.90 3d7sD1 PHE 65 HB2 -0.00 0.01 0.04 -0.04 3.15 3.15 3d7sD1 PHE 65 HB3 -0.01 0.12 -0.07 -0.04 3.06 3.06 3d7sD1 PHE 65 HD2 -0.01 -0.01 -0.44 -0.04 7.28 6.78 3d7sD1 PHE 65 HE2 -0.01 -0.04 -0.20 -0.04 7.38 7.08 3d7sD1 PHE 65 HZ -0.02 0.00 -0.80 -0.04 7.32 6.46 3d7sD1 LEU 66 H -0.14 0.09 0.06 -0.55 8.37 7.84 3d7sD1 LEU 66 HA 0.00 0.09 0.28 -0.75 4.35 3.97 3d7sD1 LEU 66 HB2 -0.09 0.08 -0.01 -0.04 1.64 1.59 3d7sD1 LEU 66 HB3 -0.11 -0.04 -0.04 -0.04 1.64 1.41 3d7sD1 LEU 66 HG -0.08 0.10 -0.14 -0.04 1.64 1.48 3d7sD1 LEU 66 HD13 -0.04 -0.09 -0.40 -0.04 0.93 0.36 3d7sD1 LEU 66 HD23 -0.03 -0.12 -0.07 -0.04 0.89 0.63 3d7sD1 SER 67 H 0.01 0.16 0.14 -0.55 8.46 8.23 3d7sD1 SER 67 HA 0.03 0.21 0.64 -0.75 4.49 4.62 3d7sD1 SER 67 HB2 0.03 0.19 0.18 -0.04 3.95 4.30 3d7sD1 SER 67 HB3 0.02 -0.16 0.32 -0.04 3.93 4.07 3d7sD1 GLU 68 H 0.02 0.29 0.19 -0.55 8.60 8.55 3d7sD1 GLU 68 HA -0.01 0.07 0.24 -0.75 4.29 3.83 3d7sD1 GLU 68 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 3d7sD1 GLU 68 HB3 0.00 0.05 0.17 -0.04 1.99 2.18 3d7sD1 GLU 68 HG2 0.02 -0.05 0.15 -0.04 2.34 2.42 3d7sD1 GLU 68 HG3 0.02 0.05 0.07 -0.04 2.34 2.44 3d7sD1 ASP 69 H 0.00 -0.06 -1.50 -0.55 8.40 6.29 3d7sD1 ASP 69 HA -0.00 0.17 0.76 -0.75 4.63 4.81 3d7sD1 ASP 69 HB2 0.01 0.01 -0.03 -0.04 2.71 2.66 3d7sD1 ASP 69 HB3 0.01 0.11 -0.07 -0.04 2.70 2.70 3d7sD1 GLN 70 H 0.01 -0.08 0.13 -0.55 8.47 7.99 3d7sD1 GLN 70 HA 0.03 0.05 0.38 -0.75 4.36 4.06 3d7sD1 GLN 70 HB2 0.02 -0.03 0.23 -0.04 2.15 2.34 3d7sD1 GLN 70 HB3 -0.00 -0.11 0.21 -0.04 2.02 2.08 3d7sD1 GLN 70 HG2 -0.01 0.07 -0.14 -0.04 2.40 2.28 3d7sD1 GLN 70 HG3 0.06 0.05 0.04 -0.04 2.39 2.49 3d7sD1 GLN 70 HE21 0.07 0.05 -0.00 -0.04 6.97 7.04 3d7sD1 GLN 70 HE22 0.11 0.05 -0.01 -0.04 7.69 7.79 3d7sD1 VAL 71 H -0.02 0.36 -0.46 -0.55 8.24 7.58 3d7sD1 VAL 71 HA -0.06 0.02 0.16 -0.75 4.13 3.49 3d7sD1 VAL 71 HB -0.03 0.06 -0.12 -0.04 2.12 1.99 3d7sD1 VAL 71 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 3d7sD1 VAL 71 HG23 -0.03 -0.04 -0.28 -0.04 0.95 0.56 3d7sD1 ASP 72 H -0.01 0.30 -0.17 -0.55 8.40 7.97 3d7sD1 ASP 72 HA -0.01 0.14 0.51 -0.75 4.63 4.52 3d7sD1 ASP 72 HB2 0.02 -0.15 0.19 -0.04 2.71 2.73 3d7sD1 ASP 72 HB3 0.01 0.02 -0.02 -0.04 2.70 2.66 3d7sD1 GLN 73 H 0.04 0.14 0.02 -0.55 8.47 8.12 3d7sD1 GLN 73 HA 0.10 0.01 0.35 -0.75 4.36 4.06 3d7sD1 GLN 73 HB2 0.10 0.12 0.11 -0.04 2.15 2.44 3d7sD1 GLN 73 HB3 0.17 -0.04 0.17 -0.04 2.02 2.27 3d7sD1 GLN 73 HG2 0.05 -0.04 0.10 -0.04 2.40 2.47 3d7sD1 GLN 73 HG3 0.06 -0.07 0.04 -0.04 2.39 2.38 3d7sD1 GLN 73 HE21 0.05 -0.12 -0.15 -0.04 6.97 6.70 3d7sD1 GLN 73 HE22 0.04 -0.04 0.00 -0.04 7.69 7.65 3d7sD1 LEU 74 H 0.00 0.22 -1.47 -0.55 8.37 6.58 3d7sD1 LEU 74 HA -0.11 0.05 0.75 -0.75 4.35 4.29 3d7sD1 LEU 74 HB2 -0.16 0.11 0.04 -0.04 1.64 1.60 3d7sD1 LEU 74 HB3 -0.51 -0.10 0.01 -0.04 1.64 1.00 3d7sD1 LEU 74 HG -0.08 0.57 -0.16 -0.04 1.64 1.92 3d7sD1 LEU 74 HD13 -0.15 -0.09 -0.22 -0.04 0.93 0.43 3d7sD1 LEU 74 HD23 -0.32 -0.03 -0.23 -0.04 0.89 0.27 3d7sD1 ALA 75 H 0.00 0.57 0.35 -0.55 8.40 8.77 3d7sD1 ALA 75 HA -0.01 -0.00 0.22 -0.75 4.34 3.79 3d7sD1 ALA 75 HB3 -0.01 0.00 0.02 -0.04 1.41 1.37 3d7sD1 LEU 76 H -0.05 0.07 -0.07 -0.55 8.37 7.78 3d7sD1 LEU 76 HA -0.12 -0.01 0.26 -0.75 4.35 3.73 3d7sD1 LEU 76 HB2 -0.17 -0.06 -0.05 -0.04 1.64 1.33 3d7sD1 LEU 76 HB3 -0.29 0.06 -0.23 -0.04 1.64 1.14 3d7sD1 LEU 76 HG -0.27 -0.03 -0.14 -0.04 1.64 1.16 3d7sD1 LEU 76 HD13 -0.22 -0.02 -0.11 -0.04 0.93 0.54 3d7sD1 LEU 76 HD23 -0.86 0.05 -0.41 -0.04 0.89 -0.37 3d7sD1 TYR 77 H 0.01 0.44 0.29 -0.55 8.29 8.48 3d7sD1 TYR 77 HA 0.03 -0.05 0.47 -0.75 4.56 4.25 3d7sD1 TYR 77 HB2 0.03 0.19 0.21 -0.04 3.06 3.45 3d7sD1 TYR 77 HB3 0.04 -0.10 0.02 -0.04 2.98 2.90 3d7sD1 TYR 77 HD2 0.11 0.18 0.03 -0.04 7.15 7.43 3d7sD1 TYR 77 HE2 0.11 0.01 -0.06 -0.04 6.85 6.87 3d7sD1 ALA 78 H 0.11 0.39 -0.13 -0.55 8.40 8.22 3d7sD1 ALA 78 HA 0.06 0.05 0.77 -0.75 4.34 4.47 3d7sD1 ALA 78 HB3 0.04 0.03 0.04 -0.04 1.41 1.48 3d7sD1 PRO 79 HA -0.04 0.03 0.24 -0.51 4.44 4.16 3d7sD1 PRO 79 HB2 -0.04 -0.14 0.12 -0.04 2.28 2.18 3d7sD1 PRO 79 HB3 -0.04 -0.01 0.06 -0.04 2.02 1.98 3d7sD1 PRO 79 HG2 -0.01 -0.06 0.09 -0.04 2.03 2.01 3d7sD1 PRO 79 HG3 -0.02 0.07 0.07 -0.04 2.03 2.11 3d7sD1 PRO 79 HD2 0.02 -0.02 0.17 -0.04 3.68 3.81 3d7sD1 PRO 79 HD3 0.03 0.60 0.04 -0.04 3.65 4.28 3d7sD1 GLN 80 H -0.07 0.09 -0.10 -0.55 8.47 7.84 3d7sD1 GLN 80 HA -0.05 0.17 0.94 -0.75 4.36 4.66 3d7sD1 GLN 80 HB2 -0.17 -0.04 0.05 -0.04 2.15 1.95 3d7sD1 GLN 80 HB3 -0.08 0.01 0.06 -0.04 2.02 1.97 3d7sD1 GLN 80 HG2 -0.08 -0.09 -0.08 -0.04 2.40 2.11 3d7sD1 GLN 80 HG3 -0.08 -0.02 -0.03 -0.04 2.39 2.22 3d7sD1 GLN 80 HE21 -0.04 0.02 -0.00 -0.04 6.97 6.91 3d7sD1 GLN 80 HE22 -0.05 -0.04 0.01 -0.04 7.69 7.57 3d7sD1 ALA 81 H -0.03 0.21 0.26 -0.55 8.40 8.30 3d7sD1 ALA 81 HA 0.04 0.05 0.55 -0.75 4.34 4.23 3d7sD1 ALA 81 HB3 0.02 0.07 0.12 -0.04 1.41 1.58 3d7sD1 THR 82 H 0.01 0.51 0.45 -0.55 8.28 8.70 3d7sD1 THR 82 HA -0.02 0.28 0.86 -0.75 4.39 4.76 3d7sD1 THR 82 HB -0.01 0.02 -0.13 -0.04 4.32 4.16 3d7sD1 THR 82 HG23 -0.01 -0.06 0.15 -0.04 1.22 1.25 3d7sD1 VAL 83 H -0.04 0.04 0.19 -0.55 8.24 7.89 3d7sD1 VAL 83 HA -0.07 0.30 0.99 -0.75 4.13 4.60 3d7sD1 VAL 83 HB -0.07 -0.22 0.31 -0.04 2.12 2.10 3d7sD1 VAL 83 HG13 -0.14 -0.01 -0.08 -0.04 0.97 0.71 3d7sD1 VAL 83 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.72 3d7sD1 ASN 84 H -0.07 0.07 0.35 -0.55 8.53 8.33 3d7sD1 ASN 84 HA -0.05 0.18 0.22 -0.75 4.76 4.35 3d7sD1 ASN 84 HB2 -0.03 -0.04 -0.43 -0.04 2.88 2.34 3d7sD1 ASN 84 HB3 -0.04 0.13 0.32 -0.04 2.79 3.16 3d7sD1 ASN 84 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 3d7sD1 ASN 84 HD22 -0.01 0.04 -0.08 -0.04 7.74 7.65 3d7sD1 ARG 85 H -0.15 0.13 0.19 -0.55 8.46 8.08 3d7sD1 ARG 85 HA -0.45 -0.05 0.38 -0.75 4.34 3.47 3d7sD1 ARG 85 HB2 -0.17 0.02 0.03 -0.04 1.90 1.74 3d7sD1 ARG 85 HB3 -0.74 -0.00 -0.13 -0.04 1.80 0.88 3d7sD1 ARG 85 HG2 -0.51 0.04 -0.01 -0.04 1.67 1.15 3d7sD1 ARG 85 HG3 -0.92 -0.07 0.05 -0.04 1.67 0.69 3d7sD1 ARG 85 HD2 -0.22 -0.02 -0.02 -0.04 3.22 2.93 3d7sD1 ARG 85 HD3 -0.22 -0.07 0.10 -0.04 3.22 2.99 3d7sD1 ILE 86 H -0.10 0.32 -0.13 -0.55 8.25 7.79 3d7sD1 ILE 86 HA 0.05 0.23 0.74 -0.75 4.18 4.44 3d7sD1 ILE 86 HB 0.09 -0.02 0.06 -0.04 1.89 1.97 3d7sD1 ILE 86 HG12 -0.00 -0.07 -0.25 -0.04 1.49 1.12 3d7sD1 ILE 86 HG13 -0.03 0.02 -0.07 -0.04 1.21 1.08 3d7sD1 ILE 86 HG23 0.05 -0.01 -0.51 -0.04 0.93 0.42 3d7sD1 ILE 86 HD13 0.02 0.03 -0.09 -0.04 0.88 0.80 3d7sD1 ASP 87 H 0.18 0.26 -0.21 -0.55 8.40 8.08 3d7sD1 ASP 87 HA 0.03 -0.09 0.56 -0.75 4.63 4.38 3d7sD1 ASP 87 HB2 0.22 -0.02 -0.01 -0.04 2.71 2.86 3d7sD1 ASP 87 HB3 0.00 0.10 0.05 -0.04 2.70 2.82 3d7sD1 ASN 88 H -0.04 0.02 0.16 -0.55 8.53 8.12 3d7sD1 ASN 88 HA -0.01 -0.11 0.44 -0.75 4.76 4.33 3d7sD1 ASN 88 HB2 -0.13 0.07 -0.24 -0.04 2.88 2.53 3d7sD1 ASN 88 HB3 -0.17 0.05 0.06 -0.04 2.79 2.69 3d7sD1 ASN 88 HD21 -0.05 0.01 0.01 -0.04 7.03 6.96 3d7sD1 ASN 88 HD22 -0.07 0.00 -0.07 -0.04 7.74 7.56 3d7sD1 TYR 89 H 0.10 -0.00 0.04 -0.55 8.29 7.87 3d7sD1 TYR 89 HA 0.02 -0.03 0.24 -0.75 4.56 4.04 3d7sD1 TYR 89 HB2 0.01 0.02 0.06 -0.04 3.06 3.10 3d7sD1 TYR 89 HB3 0.01 -0.09 -0.01 -0.04 2.98 2.85 3d7sD1 TYR 89 HD2 0.01 -0.05 -0.35 -0.04 7.15 6.72 3d7sD1 TYR 89 HE2 0.01 -0.04 -0.07 -0.04 6.85 6.71 3d7sD1 GLU 90 H -0.21 0.76 -0.05 -0.55 8.60 8.55 3d7sD1 GLU 90 HA 0.08 0.15 0.58 -0.75 4.29 4.35 3d7sD1 GLU 90 HB2 0.27 -0.06 -0.22 -0.04 2.09 2.03 3d7sD1 GLU 90 HB3 0.04 0.07 -0.00 -0.04 1.99 2.06 3d7sD1 GLU 90 HG2 0.15 -0.05 0.02 -0.04 2.34 2.42 3d7sD1 GLU 90 HG3 0.09 -0.12 0.15 -0.04 2.34 2.42 3d7sD1 VAL 91 H 0.03 0.07 0.10 -0.55 8.24 7.89 3d7sD1 VAL 91 HA 0.00 0.08 0.32 -0.75 4.13 3.78 3d7sD1 VAL 91 HB 0.01 -0.01 0.07 -0.04 2.12 2.15 3d7sD1 VAL 91 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.82 3d7sD1 VAL 91 HG23 0.01 0.02 0.06 -0.04 0.95 1.00 3d7sD1 VAL 92 H -0.01 0.06 0.21 -0.55 8.24 7.95 3d7sD1 VAL 92 HA -0.01 0.05 0.42 -0.75 4.13 3.84 3d7sD1 VAL 92 HB -0.03 0.40 -0.15 -0.04 2.12 2.30 3d7sD1 VAL 92 HG13 0.07 0.03 -0.08 -0.04 0.97 0.95 3d7sD1 VAL 92 HG23 -0.01 -0.03 0.18 -0.04 0.95 1.05 3d7sD1 GLY 93 H -0.02 0.01 0.08 -0.55 8.43 7.96 3d7sD1 GLY 93 HA2 -0.01 0.13 0.50 -0.51 4.01 4.12 3d7sD1 GLY 93 HA3 -0.03 0.02 0.46 -0.51 4.01 3.95 3d7sD1 LYS 94 H -0.02 0.20 0.13 -0.55 8.42 8.19 3d7sD1 LYS 94 HA -0.03 -0.00 0.72 -0.75 4.32 4.25 3d7sD1 LYS 94 HB2 -0.01 -0.00 0.18 -0.04 1.87 2.00 3d7sD1 LYS 94 HB3 -0.01 0.09 0.00 -0.04 1.79 1.83 3d7sD1 LYS 94 HG2 -0.01 0.08 0.03 -0.04 1.46 1.51 3d7sD1 LYS 94 HG3 -0.01 -0.07 0.00 -0.04 1.46 1.33 3d7sD1 LYS 94 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.63 3d7sD1 LYS 94 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 3d7sD1 LYS 94 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 3d7sD1 LYS 94 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 3d7sD1 SER 95 H -0.03 0.01 0.39 -0.55 8.46 8.28 3d7sD1 SER 95 HA -0.02 0.22 0.87 -0.75 4.49 4.81 3d7sD1 SER 95 HB2 -0.04 -0.03 -0.01 -0.04 3.95 3.83 3d7sD1 SER 95 HB3 -0.03 0.07 0.09 -0.04 3.93 4.02 3d7sD1 ARG 96 H -0.02 0.23 0.20 -0.55 8.46 8.31 3d7sD1 ARG 96 HA -0.02 0.34 0.85 -0.75 4.34 4.75 3d7sD1 ARG 96 HB2 -0.02 -0.07 -0.01 -0.04 1.90 1.76 3d7sD1 ARG 96 HB3 -0.02 0.10 0.06 -0.04 1.80 1.90 3d7sD1 ARG 96 HG2 -0.02 -0.14 -0.43 -0.04 1.67 1.05 3d7sD1 ARG 96 HG3 -0.02 -0.02 -0.07 -0.04 1.67 1.53 3d7sD1 ARG 96 HD2 -0.02 0.45 0.27 -0.04 3.22 3.88 3d7sD1 ARG 96 HD3 -0.01 -0.12 -0.02 -0.04 3.22 3.03 3d7sD1 PRO 97 HA -0.02 0.01 0.47 -0.51 4.44 4.38 3d7sD1 PRO 97 HB2 -0.03 0.06 0.06 -0.04 2.28 2.33 3d7sD1 PRO 97 HB3 -0.02 0.03 -0.00 -0.04 2.02 1.99 3d7sD1 PRO 97 HG2 -0.03 0.03 0.31 -0.04 2.03 2.29 3d7sD1 PRO 97 HG3 -0.03 0.01 0.17 -0.04 2.03 2.14 3d7sD1 PRO 97 HD2 -0.03 0.10 0.31 -0.04 3.68 4.03 3d7sD1 PRO 97 HD3 -0.02 0.17 0.06 -0.04 3.65 3.82 3d7sD1 SER 98 H -0.02 0.20 0.31 -0.55 8.46 8.41 3d7sD1 SER 98 HA -0.02 0.16 0.90 -0.75 4.49 4.77 3d7sD1 SER 98 HB2 -0.02 0.05 0.03 -0.04 3.95 3.97 3d7sD1 SER 98 HB3 -0.01 -0.00 -0.01 -0.04 3.93 3.86 3d7sD1 LEU 99 H -0.02 0.10 0.13 -0.55 8.37 8.03 3d7sD1 LEU 99 HA -0.02 0.11 0.43 -0.75 4.35 4.12 3d7sD1 LEU 99 HB2 -0.02 -0.05 0.09 -0.04 1.64 1.62 3d7sD1 LEU 99 HB3 -0.02 0.13 -0.07 -0.04 1.64 1.64 3d7sD1 LEU 99 HG -0.04 0.00 0.05 -0.04 1.64 1.60 3d7sD1 LEU 99 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.78 3d7sD1 LEU 99 HD23 -0.06 0.01 -0.06 -0.04 0.89 0.74 3d7sD1 PRO 100 HA 0.01 0.04 0.50 -0.51 4.44 4.48 3d7sD1 PRO 100 HB2 0.04 0.36 0.01 -0.04 2.28 2.65 3d7sD1 PRO 100 HB3 0.03 -0.10 0.10 -0.04 2.02 2.02 3d7sD1 PRO 100 HG2 0.05 0.09 -0.21 -0.04 2.03 1.92 3d7sD1 PRO 100 HG3 0.03 -0.10 -0.66 -0.04 2.03 1.26 3d7sD1 PRO 100 HD2 0.01 0.05 0.02 -0.04 3.68 3.72 3d7sD1 PRO 100 HD3 -0.00 0.11 0.15 -0.04 3.65 3.87 3d7sD1 GLU 101 H 0.02 0.08 0.18 -0.55 8.60 8.34 3d7sD1 GLU 101 HA 0.01 0.14 0.52 -0.75 4.29 4.21 3d7sD1 GLU 101 HB2 0.02 -0.07 0.16 -0.04 2.09 2.16 3d7sD1 GLU 101 HB3 0.01 0.03 0.08 -0.04 1.99 2.08 3d7sD1 GLU 101 HG2 0.01 -0.03 0.11 -0.04 2.34 2.39 3d7sD1 GLU 101 HG3 0.01 0.00 0.06 -0.04 2.34 2.37 3d7sD1 ARG 102 H 0.03 0.07 0.00 -0.55 8.46 8.01 3d7sD1 ARG 102 HA 0.06 0.11 0.67 -0.75 4.34 4.43 3d7sD1 ARG 102 HB2 0.04 -0.02 -0.10 -0.04 1.90 1.78 3d7sD1 ARG 102 HB3 0.05 -0.03 -0.01 -0.04 1.80 1.78 3d7sD1 ARG 102 HG2 0.02 0.03 -0.64 -0.04 1.67 1.04 3d7sD1 ARG 102 HG3 0.02 -0.03 -0.11 -0.04 1.67 1.50 3d7sD1 ARG 102 HD2 0.01 0.34 0.05 -0.04 3.22 3.58 3d7sD1 ARG 102 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.15 3d7sD1 ILE 103 H 0.11 0.14 -0.03 -0.55 8.25 7.92 3d7sD1 ILE 103 HA 0.10 0.16 0.68 -0.75 4.18 4.36 3d7sD1 ILE 103 HB 0.11 -0.10 0.03 -0.04 1.89 1.88 3d7sD1 ILE 103 HG12 0.07 -0.17 -1.14 -0.04 1.49 0.20 3d7sD1 ILE 103 HG13 0.04 -0.04 -0.24 -0.04 1.21 0.93 3d7sD1 ILE 103 HG23 0.14 0.07 -0.05 -0.04 0.93 1.05 3d7sD1 ILE 103 HD13 0.08 0.03 -0.09 -0.04 0.88 0.86 3d7sD1 ASP 104 H 0.08 0.17 0.11 -0.55 8.40 8.21 3d7sD1 ASP 104 HA 0.09 0.43 1.16 -0.75 4.63 5.55 3d7sD1 ASP 104 HB2 0.04 0.05 -0.01 -0.04 2.71 2.75 3d7sD1 ASP 104 HB3 0.03 -0.03 -0.01 -0.04 2.70 2.65 3d7sD1 ASN 105 H 0.04 0.19 0.13 -0.55 8.53 8.34 3d7sD1 ASN 105 HA 0.01 -0.10 0.44 -0.75 4.76 4.36 3d7sD1 ASN 105 HB2 -0.03 0.18 -0.12 -0.04 2.88 2.86 3d7sD1 ASN 105 HB3 -0.03 0.06 0.17 -0.04 2.79 2.95 3d7sD1 ASN 105 HD21 0.01 -0.04 0.01 -0.04 7.03 6.97 3d7sD1 ASN 105 HD22 -0.01 0.09 0.06 -0.04 7.74 7.84 3d7sD1 VAL 106 H 0.03 0.04 -0.72 -0.55 8.24 7.03 3d7sD1 VAL 106 HA -0.10 0.28 1.02 -0.75 4.13 4.57 3d7sD1 VAL 106 HB -0.13 -0.04 0.02 -0.04 2.12 1.92 3d7sD1 VAL 106 HG13 -0.42 0.10 -0.05 -0.04 0.97 0.56 3d7sD1 VAL 106 HG23 0.06 0.01 -0.18 -0.04 0.95 0.79 3d7sD1 LEU 107 H 0.13 -0.02 -0.07 -0.55 8.37 7.86 3d7sD1 LEU 107 HA 0.02 0.33 0.85 -0.75 4.35 4.79 3d7sD1 LEU 107 HB2 0.17 -0.07 -0.13 -0.04 1.64 1.57 3d7sD1 LEU 107 HB3 -0.24 -0.03 0.00 -0.04 1.64 1.33 3d7sD1 LEU 107 HG 0.06 -0.07 -0.22 -0.04 1.64 1.37 3d7sD1 LEU 107 HD13 -0.17 -0.01 -0.15 -0.04 0.93 0.56 3d7sD1 LEU 107 HD23 0.02 0.11 -0.37 -0.04 0.89 0.61 3d7sD1 VAL 108 H -0.00 0.21 0.02 -0.55 8.24 7.91 3d7sD1 VAL 108 HA 0.15 0.08 0.72 -0.75 4.13 4.33 3d7sD1 VAL 108 HB 0.08 0.06 -0.11 -0.04 2.12 2.10 3d7sD1 VAL 108 HG13 0.03 0.00 -0.30 -0.04 0.97 0.66 3d7sD1 VAL 108 HG23 -0.02 -0.01 0.13 -0.04 0.95 1.01 3d7sD1 CYS 109 H 0.28 0.11 0.04 -0.55 8.50 8.38 3d7sD1 CYS 109 HA 0.30 0.02 0.38 -0.75 4.58 4.53 3d7sD1 CYS 109 HB2 -0.02 -0.10 0.20 -0.04 2.97 3.01 3d7sD1 CYS 109 HB3 0.02 0.18 0.25 -0.04 2.97 3.38 3d7sD1 PRO 110 HA -0.06 0.14 0.39 -0.51 4.44 4.40 3d7sD1 PRO 110 HB2 -0.22 -0.07 0.12 -0.04 2.28 2.07 3d7sD1 PRO 110 HB3 -0.23 0.20 0.10 -0.04 2.02 2.06 3d7sD1 PRO 110 HG2 -2.31 -0.06 -0.09 -0.04 2.03 -0.47 3d7sD1 PRO 110 HG3 -0.84 -0.03 -0.13 -0.04 2.03 0.98 3d7sD1 PRO 110 HD2 -0.83 -0.09 0.17 -0.04 3.68 2.89 3d7sD1 PRO 110 HD3 -0.39 0.28 0.16 -0.04 3.65 3.67 3d7sD1 ASN 111 H 0.08 0.37 -1.16 -0.55 8.53 7.28 3d7sD1 ASN 111 HA 0.14 0.09 0.63 -0.75 4.76 4.87 3d7sD1 ASN 111 HB2 0.37 0.05 -0.05 -0.04 2.88 3.21 3d7sD1 ASN 111 HB3 0.21 0.04 0.04 -0.04 2.79 3.04 3d7sD1 ASN 111 HD21 0.11 0.04 0.05 -0.04 7.03 7.20 3d7sD1 ASN 111 HD22 0.19 0.06 0.04 -0.04 7.74 7.98 3d7sD1 SER 112 H 0.02 0.19 0.06 -0.55 8.46 8.19 3d7sD1 SER 112 HA -0.22 0.13 0.21 -0.75 4.49 3.85 3d7sD1 SER 112 HB2 -0.08 0.03 0.08 -0.04 3.95 3.93 3d7sD1 SER 112 HB3 -0.03 0.02 0.09 -0.04 3.93 3.97 3d7sD1 ASN 113 H 0.07 -0.13 -0.81 -0.55 8.53 7.11 3d7sD1 ASN 113 HA 0.04 0.24 0.91 -0.75 4.76 5.20 3d7sD1 ASN 113 HB2 0.06 -0.08 0.07 -0.04 2.88 2.90 3d7sD1 ASN 113 HB3 0.06 -0.04 0.03 -0.04 2.79 2.81 3d7sD1 ASN 113 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 3d7sD1 ASN 113 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.70 3d7sD1 CYS 114 H 0.12 0.01 0.01 -0.55 8.50 8.10 3d7sD1 CYS 114 HA 0.10 -0.02 0.26 -0.75 4.58 4.17 3d7sD1 CYS 114 HB2 0.18 -0.07 0.12 -0.04 2.97 3.16 3d7sD1 CYS 114 HB3 0.14 0.26 0.13 -0.04 2.97 3.46 3d7sD1 ILE 115 H 0.07 -0.06 -0.64 -0.55 8.25 7.07 3d7sD1 ILE 115 HA 0.03 0.04 0.28 -0.75 4.18 3.78 3d7sD1 ILE 115 HB 0.01 -0.01 -0.04 -0.04 1.89 1.81 3d7sD1 ILE 115 HG12 -0.07 0.01 -0.09 -0.04 1.49 1.29 3d7sD1 ILE 115 HG13 -0.09 -0.04 -0.18 -0.04 1.21 0.86 3d7sD1 ILE 115 HG23 -0.13 0.01 -0.19 -0.04 0.93 0.57 3d7sD1 ILE 115 HD13 -0.01 0.00 -0.00 -0.04 0.88 0.84 3d7sD1 SER 116 H -0.24 0.28 0.47 -0.55 8.46 8.43 3d7sD1 SER 116 HA -0.30 -0.04 0.51 -0.75 4.49 3.90 3d7sD1 SER 116 HB2 -0.35 0.06 0.05 -0.04 3.95 3.68 3d7sD1 SER 116 HB3 -0.66 -0.10 0.14 -0.04 3.93 3.26 3d7sD1 HIS 117 H -0.07 -0.07 0.33 -0.55 8.41 8.05 3d7sD1 HIS 117 HA -0.04 0.15 0.51 -0.75 4.63 4.49 3d7sD1 HIS 117 HB2 -0.03 -0.02 -0.05 -0.04 3.26 3.12 3d7sD1 HIS 117 HB3 -0.03 -0.05 0.00 -0.04 3.20 3.09 3d7sD1 HIS 117 HD2 -0.02 -0.09 0.00 -0.04 6.97 6.82 3d7sD1 HIS 117 HE1 0.01 0.17 -0.32 -0.04 7.75 7.57 3d7sD1 ALA 118 H 0.06 0.24 0.21 -0.55 8.40 8.35 3d7sD1 ALA 118 HA 0.01 0.17 0.59 -0.75 4.34 4.36 3d7sD1 ALA 118 HB3 0.01 -0.00 0.12 -0.04 1.41 1.49 3d7sD1 GLU 119 H -0.05 -0.25 -0.29 -0.55 8.60 7.47 3d7sD1 GLU 119 HA -0.05 0.24 0.78 -0.75 4.29 4.51 3d7sD1 GLU 119 HB2 -0.15 -0.08 0.06 -0.04 2.09 1.87 3d7sD1 GLU 119 HB3 -0.12 0.04 -0.13 -0.04 1.99 1.74 3d7sD1 GLU 119 HG2 -0.06 0.04 0.00 -0.04 2.34 2.29 3d7sD1 GLU 119 HG3 -0.08 -0.02 -0.07 -0.04 2.34 2.13 3d7sD1 PRO 120 HA -0.04 0.12 0.47 -0.51 4.44 4.48 3d7sD1 PRO 120 HB2 -0.02 -0.00 0.17 -0.04 2.28 2.38 3d7sD1 PRO 120 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 3d7sD1 PRO 120 HG2 -0.03 -0.00 0.13 -0.04 2.03 2.08 3d7sD1 PRO 120 HG3 -0.02 0.03 0.11 -0.04 2.03 2.11 3d7sD1 PRO 120 HD2 -0.04 0.03 0.21 -0.04 3.68 3.84 3d7sD1 PRO 120 HD3 -0.03 0.24 0.22 -0.04 3.65 4.04 3d7sD1 VAL 121 H -0.08 0.54 0.29 -0.55 8.24 8.43 3d7sD1 VAL 121 HA -0.03 0.10 0.67 -0.75 4.13 4.12 3d7sD1 VAL 121 HB -0.07 -0.00 0.02 -0.04 2.12 2.03 3d7sD1 VAL 121 HG13 -0.09 -0.01 -0.29 -0.04 0.97 0.54 3d7sD1 VAL 121 HG23 -0.40 0.00 -0.23 -0.04 0.95 0.28 3d7sD1 SER 122 H 0.03 0.14 0.15 -0.55 8.46 8.23 3d7sD1 SER 122 HA -0.00 0.16 0.68 -0.75 4.49 4.58 3d7sD1 SER 122 HB2 0.02 -0.04 0.03 -0.04 3.95 3.91 3d7sD1 SER 122 HB3 0.01 0.06 0.08 -0.04 3.93 4.04 3d7sD1 SER 123 H 0.00 0.24 0.21 -0.55 8.46 8.36 3d7sD1 SER 123 HA -0.01 0.05 0.54 -0.75 4.49 4.32 3d7sD1 SER 123 HB2 0.02 -0.11 -0.07 -0.04 3.95 3.75 3d7sD1 SER 123 HB3 -0.02 0.15 0.14 -0.04 3.93 4.16 3d7sD1 SER 124 H -0.06 0.22 0.30 -0.55 8.46 8.38 3d7sD1 SER 124 HA 0.00 0.16 0.88 -0.75 4.49 4.78 3d7sD1 SER 124 HB2 -0.03 0.00 -0.01 -0.04 3.95 3.86 3d7sD1 SER 124 HB3 -0.16 0.00 0.19 -0.04 3.93 3.93 3d7sD1 PHE 125 H 0.17 0.17 0.06 -0.55 8.34 8.19 3d7sD1 PHE 125 HA 0.02 0.15 0.80 -0.75 4.62 4.83 3d7sD1 PHE 125 HB2 0.02 0.08 0.01 -0.04 3.15 3.22 3d7sD1 PHE 125 HB3 0.04 -0.28 -0.00 -0.04 3.06 2.78 3d7sD1 PHE 125 HD2 0.05 0.09 -0.30 -0.04 7.28 7.08 3d7sD1 PHE 125 HE2 0.01 0.03 -0.26 -0.04 7.38 7.13 3d7sD1 PHE 125 HZ -0.06 0.03 -0.32 -0.04 7.32 6.93 3d7sD1 ALA 126 H 0.29 0.09 -0.01 -0.55 8.40 8.23 3d7sD1 ALA 126 HA 0.08 0.18 0.69 -0.75 4.34 4.53 3d7sD1 ALA 126 HB3 0.06 -0.03 0.00 -0.04 1.41 1.40 3d7sD1 VAL 127 H 0.05 0.55 0.24 -0.55 8.24 8.53 3d7sD1 VAL 127 HA 0.03 0.08 0.61 -0.75 4.13 4.09 3d7sD1 VAL 127 HB 0.01 0.19 0.09 -0.04 2.12 2.37 3d7sD1 VAL 127 HG13 -0.02 -0.04 -0.11 -0.04 0.97 0.76 3d7sD1 VAL 127 HG23 0.03 -0.03 -0.22 -0.04 0.95 0.69 3d7sD1 ARG 128 H 0.01 0.32 0.35 -0.55 8.46 8.59 3d7sD1 ARG 128 HA 0.00 0.07 0.66 -0.75 4.34 4.32 3d7sD1 ARG 128 HB2 0.02 0.09 -0.11 -0.04 1.90 1.86 3d7sD1 ARG 128 HB3 0.02 0.03 -0.03 -0.04 1.80 1.78 3d7sD1 ARG 128 HG2 0.01 -0.03 -0.35 -0.04 1.67 1.25 3d7sD1 ARG 128 HG3 0.01 0.04 0.02 -0.04 1.67 1.69 3d7sD1 ARG 128 HD2 0.01 0.01 -0.08 -0.04 3.22 3.12 3d7sD1 ARG 128 HD3 0.01 0.01 -0.10 -0.04 3.22 3.10 3d7sD1 LYS 129 H -0.01 0.21 0.20 -0.55 8.42 8.27 3d7sD1 LYS 129 HA -0.01 0.17 1.30 -0.75 4.32 5.03 3d7sD1 LYS 129 HB2 -0.04 -0.01 -0.01 -0.04 1.87 1.77 3d7sD1 LYS 129 HB3 -0.02 0.04 0.05 -0.04 1.79 1.81 3d7sD1 LYS 129 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.36 3d7sD1 LYS 129 HG3 -0.03 0.11 0.11 -0.04 1.46 1.61 3d7sD1 LYS 129 HD2 -0.05 0.01 -0.05 -0.04 1.69 1.55 3d7sD1 LYS 129 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.56 3d7sD1 LYS 129 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 3d7sD1 LYS 129 HE3 -0.02 0.03 -0.08 -0.04 2.99 2.88 3d7sD1 ARG 130 H -0.00 0.25 0.17 -0.55 8.46 8.32 3d7sD1 ARG 130 HA -0.00 0.17 0.69 -0.75 4.34 4.45 3d7sD1 ARG 130 HB2 0.00 0.12 -0.07 -0.04 1.90 1.90 3d7sD1 ARG 130 HB3 0.01 -0.11 0.07 -0.04 1.80 1.72 3d7sD1 ARG 130 HG2 0.00 0.03 -0.28 -0.04 1.67 1.38 3d7sD1 ARG 130 HG3 -0.00 0.06 -0.01 -0.04 1.67 1.67 3d7sD1 ARG 130 HD2 0.00 0.06 -0.03 -0.04 3.22 3.21 3d7sD1 ARG 130 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 3d7sD1 ALA 131 H 0.01 -0.02 0.17 -0.55 8.40 8.01 3d7sD1 ALA 131 HA -0.00 0.18 0.62 -0.75 4.34 4.39 3d7sD1 ALA 131 HB3 0.00 0.04 -0.02 -0.04 1.41 1.38 3d7sD1 ASN 132 H 0.01 0.12 0.16 -0.55 8.53 8.28 3d7sD1 ASN 132 HA 0.02 0.15 0.52 -0.75 4.76 4.69 3d7sD1 ASN 132 HB2 0.01 -0.05 0.11 -0.04 2.88 2.91 3d7sD1 ASN 132 HB3 0.01 0.03 0.08 -0.04 2.79 2.87 3d7sD1 ASN 132 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 3d7sD1 ASN 132 HD22 0.01 0.06 0.06 -0.04 7.74 7.83 3d7sD1 ASP 133 H 0.03 -0.06 -0.26 -0.55 8.40 7.57 3d7sD1 ASP 133 HA 0.14 0.18 0.32 -0.75 4.63 4.51 3d7sD1 ASP 133 HB2 0.20 -0.23 0.27 -0.04 2.71 2.91 3d7sD1 ASP 133 HB3 0.08 0.32 0.03 -0.04 2.70 3.09 3d7sD1 ILE 134 H 0.35 0.11 0.24 -0.55 8.25 8.40 3d7sD1 ILE 134 HA 0.01 0.22 1.06 -0.75 4.18 4.72 3d7sD1 ILE 134 HB -0.04 -0.11 0.09 -0.04 1.89 1.79 3d7sD1 ILE 134 HG12 -0.56 -0.11 -0.07 -0.04 1.49 0.72 3d7sD1 ILE 134 HG13 -0.52 0.10 -0.05 -0.04 1.21 0.69 3d7sD1 ILE 134 HG23 -0.07 0.03 -0.02 -0.04 0.93 0.84 3d7sD1 ILE 134 HD13 -0.11 0.09 -0.36 -0.04 0.88 0.46 3d7sD1 ALA 135 H 0.03 1.02 0.47 -0.55 8.40 9.38 3d7sD1 ALA 135 HA 0.07 0.40 1.29 -0.75 4.34 5.35 3d7sD1 ALA 135 HB3 0.03 -0.03 -0.06 -0.04 1.41 1.32 3d7sD1 LEU 136 H 0.10 0.46 0.33 -0.55 8.37 8.71 3d7sD1 LEU 136 HA 0.10 1.12 0.95 -0.75 4.35 5.76 3d7sD1 LEU 136 HB2 0.14 -0.20 -0.10 -0.04 1.64 1.44 3d7sD1 LEU 136 HB3 0.05 0.06 -0.23 -0.04 1.64 1.47 3d7sD1 LEU 136 HG 0.02 0.01 -0.20 -0.04 1.64 1.43 3d7sD1 LEU 136 HD13 -0.08 -0.06 -0.03 -0.04 0.93 0.71 3d7sD1 LEU 136 HD23 -0.17 0.00 -0.23 -0.04 0.89 0.45 3d7sD1 LYS 137 H 0.14 0.32 0.13 -0.55 8.42 8.46 3d7sD1 LYS 137 HA 0.18 0.11 0.60 -0.75 4.32 4.46 3d7sD1 LYS 137 HB2 0.06 -0.00 -0.11 -0.04 1.87 1.78 3d7sD1 LYS 137 HB3 0.06 0.03 0.01 -0.04 1.79 1.85 3d7sD1 LYS 137 HG2 0.03 0.08 -0.37 -0.04 1.46 1.17 3d7sD1 LYS 137 HG3 0.04 -0.00 -0.31 -0.04 1.46 1.15 3d7sD1 LYS 137 HD2 0.01 -0.02 -0.10 -0.04 1.69 1.55 3d7sD1 LYS 137 HD3 0.01 -0.00 -0.09 -0.04 1.68 1.56 3d7sD1 LYS 137 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 3d7sD1 LYS 137 HE3 -0.00 0.03 -0.08 -0.04 2.99 2.89 3d7sD1 CYS 138 H 0.32 0.57 0.11 -0.55 8.50 8.94 3d7sD1 CYS 138 HA -0.35 0.05 0.45 -0.75 4.58 3.98 3d7sD1 CYS 138 HB2 0.35 0.37 0.28 -0.04 2.97 3.93 3d7sD1 CYS 138 HB3 0.12 -0.41 0.22 -0.04 2.97 2.87 3d7sD1 LYS 139 H -0.35 0.64 0.52 -0.55 8.42 8.68 3d7sD1 LYS 139 HA -0.15 0.12 0.43 -0.75 4.32 3.96 3d7sD1 LYS 139 HB2 -0.24 0.09 0.07 -0.04 1.87 1.76 3d7sD1 LYS 139 HB3 -0.49 -0.11 0.23 -0.04 1.79 1.38 3d7sD1 LYS 139 HG2 -0.30 0.01 0.11 -0.04 1.46 1.24 3d7sD1 LYS 139 HG3 -0.21 -0.00 0.04 -0.04 1.46 1.24 3d7sD1 LYS 139 HD2 -1.14 -0.02 -0.08 -0.04 1.69 0.41 3d7sD1 LYS 139 HD3 -0.43 -0.00 -0.03 -0.04 1.68 1.18 3d7sD1 LYS 139 HE2 -0.17 -0.00 0.01 -0.04 2.99 2.79 3d7sD1 LYS 139 HE3 -0.22 -0.05 0.05 -0.04 2.99 2.73 3d7sD1 TYR 140 H -0.10 -0.02 -0.12 -0.55 8.29 7.50 3d7sD1 TYR 140 HA -0.05 0.24 0.71 -0.75 4.56 4.70 3d7sD1 TYR 140 HB2 -0.11 -0.03 0.10 -0.04 3.06 2.98 3d7sD1 TYR 140 HB3 -0.05 0.00 -0.09 -0.04 2.98 2.79 3d7sD1 TYR 140 HD2 -0.12 -0.02 0.05 -0.04 7.15 7.03 3d7sD1 TYR 140 HE2 -0.08 0.10 0.04 -0.04 6.85 6.87 3d7sD1 CYS 141 H 0.07 -0.04 -0.02 -0.55 8.50 7.96 3d7sD1 CYS 141 HA 0.07 0.23 0.72 -0.75 4.58 4.85 3d7sD1 CYS 141 HB2 0.11 0.04 0.11 -0.04 2.97 3.19 3d7sD1 CYS 141 HB3 0.11 -0.08 0.08 -0.04 2.97 3.04 3d7sD1 GLU 142 H 0.03 0.37 -0.21 -0.55 8.60 8.23 3d7sD1 GLU 142 HA 0.02 0.15 0.16 -0.75 4.29 3.86 3d7sD1 GLU 142 HB2 0.02 0.19 -0.34 -0.04 2.09 1.92 3d7sD1 GLU 142 HB3 0.01 -0.06 0.12 -0.04 1.99 2.01 3d7sD1 GLU 142 HG2 -0.02 0.03 -0.09 -0.04 2.34 2.22 3d7sD1 GLU 142 HG3 -0.01 0.06 -0.40 -0.04 2.34 1.94 3d7sD1 LYS 143 H 0.13 -0.07 -0.29 -0.55 8.42 7.64 3d7sD1 LYS 143 HA -0.03 0.20 0.83 -0.75 4.32 4.56 3d7sD1 LYS 143 HB2 0.30 -0.13 0.06 -0.04 1.87 2.06 3d7sD1 LYS 143 HB3 -0.10 0.06 -0.02 -0.04 1.79 1.69 3d7sD1 LYS 143 HG2 0.08 0.23 -0.26 -0.04 1.46 1.46 3d7sD1 LYS 143 HG3 0.11 -0.09 -0.03 -0.04 1.46 1.41 3d7sD1 LYS 143 HD2 -0.03 -0.03 0.00 -0.04 1.69 1.59 3d7sD1 LYS 143 HD3 -0.02 0.11 -0.00 -0.04 1.68 1.73 3d7sD1 LYS 143 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 3d7sD1 LYS 143 HE3 0.03 0.12 -0.03 -0.04 2.99 3.07 3d7sD1 GLU 144 H -0.13 0.19 0.10 -0.55 8.60 8.22 3d7sD1 GLU 144 HA 0.16 0.32 1.02 -0.75 4.29 5.03 3d7sD1 GLU 144 HB2 0.02 -0.02 -0.12 -0.04 2.09 1.93 3d7sD1 GLU 144 HB3 -0.06 -0.00 0.04 -0.04 1.99 1.92 3d7sD1 GLU 144 HG2 -0.00 -0.01 -0.31 -0.04 2.34 1.97 3d7sD1 GLU 144 HG3 0.07 -0.03 -0.20 -0.04 2.34 2.14 3d7sD1 PHE 145 H 0.26 0.48 0.36 -0.55 8.34 8.89 3d7sD1 PHE 145 HA 0.01 0.18 0.84 -0.75 4.62 4.89 3d7sD1 PHE 145 HB2 -0.04 0.01 -0.04 -0.04 3.15 3.04 3d7sD1 PHE 145 HB3 -0.03 -0.05 0.09 -0.04 3.06 3.03 3d7sD1 PHE 145 HD2 0.07 0.02 -0.06 -0.04 7.28 7.27 3d7sD1 PHE 145 HE2 0.08 0.00 -0.12 -0.04 7.38 7.31 3d7sD1 PHE 145 HZ 0.07 -0.06 -0.21 -0.04 7.32 7.08 3d7sD1 SER 146 H 0.14 0.13 0.20 -0.55 8.46 8.38 3d7sD1 SER 146 HA 0.08 0.58 1.01 -0.75 4.49 5.40 3d7sD1 SER 146 HB2 0.02 -0.04 0.15 -0.04 3.95 4.03 3d7sD1 SER 146 HB3 0.03 0.04 0.06 -0.04 3.93 4.02 3d7sD1 HIS 147 H 0.25 0.48 0.31 -0.55 8.41 8.90 3d7sD1 HIS 147 HA -0.11 0.03 0.14 -0.75 4.63 3.94 3d7sD1 HIS 147 HB2 -0.12 0.07 0.03 -0.04 3.26 3.21 3d7sD1 HIS 147 HB3 -0.08 0.00 0.07 -0.04 3.20 3.15 3d7sD1 HIS 147 HD2 -0.09 0.08 -0.13 -0.04 6.97 6.79 3d7sD1 HIS 147 HE1 -0.03 0.02 0.11 -0.04 7.75 7.81 3d7sD1 ASN 148 H -0.58 -0.06 -0.52 -0.55 8.53 6.82 3d7sD1 ASN 148 HA -0.30 0.15 0.45 -0.75 4.76 4.31 3d7sD1 ASN 148 HB2 -0.20 -0.13 0.12 -0.04 2.88 2.63 3d7sD1 ASN 148 HB3 -0.15 0.09 -0.01 -0.04 2.79 2.68 3d7sD1 ASN 148 HD21 -0.10 0.02 0.03 -0.04 7.03 6.94 3d7sD1 ASN 148 HD22 -0.11 0.04 0.03 -0.04 7.74 7.66 3d7sD1 VAL 149 H -0.08 0.01 0.03 -0.55 8.24 7.65 3d7sD1 VAL 149 HA -0.04 0.06 0.25 -0.75 4.13 3.64 3d7sD1 VAL 149 HB 0.02 0.05 -0.07 -0.04 2.12 2.08 3d7sD1 VAL 149 HG13 0.05 -0.01 0.06 -0.04 0.97 1.03 3d7sD1 VAL 149 HG23 0.11 -0.03 0.16 -0.04 0.95 1.15 3d7sD1 VAL 150 H -0.12 0.23 -0.43 -0.55 8.24 7.38 3d7sD1 VAL 150 HA -0.23 0.11 0.45 -0.75 4.13 3.71 3d7sD1 VAL 150 HB -0.21 0.06 -0.08 -0.04 2.12 1.85 3d7sD1 VAL 150 HG13 -0.42 0.01 -0.11 -0.04 0.97 0.41 3d7sD1 VAL 150 HG23 -0.32 -0.01 -0.16 -0.04 0.95 0.42 3d7sD1 LEU 151 H -0.10 0.45 -0.28 -0.55 8.37 7.89 3d7sD1 LEU 151 HA -0.02 0.01 0.62 -0.75 4.35 4.20 3d7sD1 LEU 151 HB2 -0.06 0.07 0.34 -0.04 1.64 1.94 3d7sD1 LEU 151 HB3 0.01 -0.09 0.13 -0.04 1.64 1.65 3d7sD1 LEU 151 HG -0.05 0.11 0.08 -0.04 1.64 1.73 3d7sD1 LEU 151 HD13 0.02 -0.06 -0.08 -0.04 0.93 0.78 3d7sD1 LEU 151 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.80 3d7sD1 ALA 152 H -0.04 0.48 0.13 -0.55 8.40 8.43 3d7sD1 ALA 152 HA -0.01 -0.06 0.24 -0.75 4.34 3.75 3d7sD1 ALA 152 HB3 -0.03 0.05 0.18 -0.04 1.41 1.57 3d7sD1 ASN 153 H -0.02 0.22 0.04 -0.55 8.53 8.23 3d7sD1 ASN 153 HA -0.02 0.28 0.64 -0.75 4.76 4.91 3d7sD1 ASN 153 HB2 -0.01 0.06 -0.11 -0.04 2.88 2.77 3d7sD1 ASN 153 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.75 3d7sD1 ASN 153 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.96 3d7sD1 ASN 153 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.72