============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 5 0.840 4.261 -21.809 40.526 -99.200 -91.000 HIS 8 0.900 5.637 -23.582 28.838 -99.200 -91.000 HIS 41 0.900 4.978 -5.097 43.145 -99.200 -91.000 PHE 48 1.000 -3.016 -10.503 20.403 -99.200 -91.000 PHE 49 1.000 5.449 -13.244 17.924 -99.200 -91.000 PHE 59 1.000 -4.928 -14.136 27.237 -99.200 -91.000 HIS 64 0.900 -3.409 -3.403 32.379 -99.200 -91.000 PHE 73 1.000 4.978 -8.121 19.436 -99.200 -91.000 TYR 98 0.840 12.862 -8.149 27.262 -99.200 -91.000 HIS 106 0.900 3.517 -17.022 14.723 -99.200 -91.000 PHE 118 1.000 13.671 -22.411 20.543 -99.200 -91.000 HIS 134 0.900 -8.210 -18.380 20.712 -99.200 -91.000 PHE 143 1.000 -17.036 -18.846 34.359 -99.200 -91.000 HIS 156 0.900 -30.481 -33.270 24.995 -99.200 -91.000 TYR 165 0.840 -12.418 -25.323 5.759 -99.200 -91.000 HIS 170 0.900 -12.811 -28.378 13.767 -99.200 -91.000 PHE 179 1.000 -16.625 -32.144 31.126 -99.200 -91.000 PHE 184 1.000 -21.245 -32.898 21.653 -99.200 -91.000 TYR 185 0.840 -29.395 -32.665 19.854 -99.200 -91.000 PHE 186 1.000 -21.646 -32.867 15.807 -99.200 -91.000 TYR 197 0.840 -10.634 -33.863 13.746 -99.200 -91.000 TRP 209 1.040 -21.974 -38.556 16.254 -99.200 -91.000 TRP6 209 1.020 -22.213 -38.468 13.905 -99.200 -91.000 HIS 212 0.900 -30.484 -32.962 13.330 -99.200 -91.000 TYR 226 0.840 -19.857 -22.233 20.107 -99.200 -91.000 TYR 240 0.840 -22.612 -16.811 2.793 -99.200 -91.000 PHE 247 1.000 -27.683 -24.348 6.634 -99.200 -91.000 HIS 255 0.900 -41.769 -21.770 17.872 -99.200 -91.000 HIS 265 0.900 -20.887 -15.971 16.474 -99.200 -91.000 HIS 282 0.900 -33.871 -18.716 24.813 -99.200 -91.000 TRP 284 1.040 -24.967 -16.285 28.794 -99.200 -91.000 TRP6 284 1.020 -26.614 -15.049 29.923 -99.200 -91.000 TYR 285 0.840 -25.547 -13.298 20.798 -99.200 -91.000 PHE 286 1.000 -23.558 -8.928 22.171 -99.200 -91.000 PHE 294 1.000 -15.268 -12.633 35.247 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d7sA1 ALA 1 HA -0.16 -0.15 0.18 -0.75 4.34 3.46 3d7sA1 ALA 1 HB3 -0.10 0.00 0.01 -0.04 1.41 1.28 3d7sA1 ASN 2 H 0.03 0.15 0.25 -0.55 8.53 8.42 3d7sA1 ASN 2 HA 0.02 0.19 0.83 -0.75 4.76 5.05 3d7sA1 ASN 2 HB2 0.04 -0.04 0.17 -0.04 2.88 3.01 3d7sA1 ASN 2 HB3 0.03 0.13 0.17 -0.04 2.79 3.09 3d7sA1 ASN 2 HD21 0.11 0.56 0.26 -0.04 7.03 7.92 3d7sA1 ASN 2 HD22 0.06 0.03 0.18 -0.04 7.74 7.98 3d7sA1 PRO 3 HA 0.04 0.12 0.36 -0.51 4.44 4.44 3d7sA1 PRO 3 HB2 0.03 -0.02 0.02 -0.04 2.28 2.26 3d7sA1 PRO 3 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 3d7sA1 PRO 3 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 3d7sA1 PRO 3 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 3d7sA1 PRO 3 HD2 0.03 0.11 0.27 -0.04 3.68 4.05 3d7sA1 PRO 3 HD3 0.02 0.17 0.19 -0.04 3.65 3.99 3d7sA1 LEU 4 H 0.06 0.01 -0.70 -0.55 8.37 7.20 3d7sA1 LEU 4 HA 0.02 0.17 0.82 -0.75 4.35 4.61 3d7sA1 LEU 4 HB2 0.04 0.03 -0.15 -0.04 1.64 1.52 3d7sA1 LEU 4 HB3 0.02 0.01 -0.01 -0.04 1.64 1.62 3d7sA1 LEU 4 HG 0.03 -0.09 -0.27 -0.04 1.64 1.28 3d7sA1 LEU 4 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 3d7sA1 LEU 4 HD23 0.03 0.06 -0.11 -0.04 0.89 0.83 3d7sA1 TYR 5 H 0.16 0.33 0.06 -0.55 8.29 8.29 3d7sA1 TYR 5 HA -0.01 0.31 0.60 -0.75 4.56 4.71 3d7sA1 TYR 5 HB2 -0.00 -0.06 0.24 -0.04 3.06 3.20 3d7sA1 TYR 5 HB3 -0.01 -0.04 0.19 -0.04 2.98 3.09 3d7sA1 TYR 5 HD2 -0.01 0.11 -0.42 -0.04 7.15 6.80 3d7sA1 TYR 5 HE2 -0.00 0.05 -0.19 -0.04 6.85 6.67 3d7sA1 GLN 6 H -0.40 0.61 0.50 -0.55 8.47 8.63 3d7sA1 GLN 6 HA -0.38 0.08 0.44 -0.75 4.36 3.75 3d7sA1 GLN 6 HB2 -0.28 0.21 -0.15 -0.04 2.15 1.89 3d7sA1 GLN 6 HB3 -0.23 -0.10 0.21 -0.04 2.02 1.86 3d7sA1 GLN 6 HG2 -1.86 -0.02 -0.10 -0.04 2.40 0.39 3d7sA1 GLN 6 HG3 -0.28 -0.10 0.02 -0.04 2.39 1.99 3d7sA1 GLN 6 HE21 -0.21 0.00 0.15 -0.04 6.97 6.88 3d7sA1 GLN 6 HE22 -0.61 0.02 0.14 -0.04 7.69 7.19 3d7sA1 LYS 7 H -0.11 0.49 -0.42 -0.55 8.42 7.82 3d7sA1 LYS 7 HA -0.17 0.06 0.65 -0.75 4.32 4.12 3d7sA1 LYS 7 HB2 -0.02 0.01 0.04 -0.04 1.87 1.85 3d7sA1 LYS 7 HB3 -0.02 -0.11 0.14 -0.04 1.79 1.76 3d7sA1 LYS 7 HG2 -0.02 0.12 -0.34 -0.04 1.46 1.18 3d7sA1 LYS 7 HG3 0.01 0.04 0.10 -0.04 1.46 1.57 3d7sA1 LYS 7 HD2 0.01 0.06 0.06 -0.04 1.69 1.78 3d7sA1 LYS 7 HD3 0.00 -0.11 0.04 -0.04 1.68 1.57 3d7sA1 LYS 7 HE2 0.01 -0.11 -0.03 -0.04 2.99 2.82 3d7sA1 LYS 7 HE3 -0.02 0.03 -0.11 -0.04 2.99 2.85 3d7sA1 HIS 8 H -0.00 0.04 0.17 -0.55 8.41 8.07 3d7sA1 HIS 8 HA -0.01 0.19 0.78 -0.75 4.63 4.83 3d7sA1 HIS 8 HB2 -0.01 -0.09 0.11 -0.04 3.26 3.24 3d7sA1 HIS 8 HB3 -0.01 -0.04 0.14 -0.04 3.20 3.25 3d7sA1 HIS 8 HD2 -0.02 -0.06 0.04 -0.04 6.97 6.89 3d7sA1 HIS 8 HE1 -0.02 0.41 -0.02 -0.04 7.75 8.07 3d7sA1 ILE 9 H 0.12 0.58 0.26 -0.55 8.25 8.65 3d7sA1 ILE 9 HA 0.06 0.20 0.85 -0.75 4.18 4.54 3d7sA1 ILE 9 HB 0.08 -0.04 0.21 -0.04 1.89 2.10 3d7sA1 ILE 9 HG12 0.05 0.14 -0.34 -0.04 1.49 1.29 3d7sA1 ILE 9 HG13 0.06 -0.02 -0.12 -0.04 1.21 1.09 3d7sA1 ILE 9 HG23 0.06 -0.02 -0.15 -0.04 0.93 0.77 3d7sA1 ILE 9 HD13 0.04 0.06 -0.07 -0.04 0.88 0.87 3d7sA1 ILE 10 H 0.05 0.18 -0.00 -0.55 8.25 7.92 3d7sA1 ILE 10 HA 0.04 0.23 1.35 -0.75 4.18 5.05 3d7sA1 ILE 10 HB 0.01 0.04 0.08 -0.04 1.89 1.98 3d7sA1 ILE 10 HG12 -0.04 0.02 -0.22 -0.04 1.49 1.21 3d7sA1 ILE 10 HG13 -0.01 -0.12 -0.22 -0.04 1.21 0.82 3d7sA1 ILE 10 HG23 0.00 -0.04 -0.25 -0.04 0.93 0.61 3d7sA1 ILE 10 HD13 0.02 0.02 -0.48 -0.04 0.88 0.40 3d7sA1 SER 11 H 0.03 0.17 0.14 -0.55 8.46 8.25 3d7sA1 SER 11 HA 0.04 0.14 0.93 -0.75 4.49 4.84 3d7sA1 SER 11 HB2 0.02 0.06 0.03 -0.04 3.95 4.02 3d7sA1 SER 11 HB3 0.02 -0.10 0.10 -0.04 3.93 3.91 3d7sA1 ILE 12 H 0.05 0.13 0.14 -0.55 8.25 8.01 3d7sA1 ILE 12 HA 0.05 0.16 0.41 -0.75 4.18 4.04 3d7sA1 ILE 12 HB 0.06 -0.12 0.10 -0.04 1.89 1.89 3d7sA1 ILE 12 HG12 0.06 -0.02 -0.05 -0.04 1.49 1.43 3d7sA1 ILE 12 HG13 0.06 0.12 0.02 -0.04 1.21 1.37 3d7sA1 ILE 12 HG23 0.06 0.02 -0.12 -0.04 0.93 0.85 3d7sA1 ILE 12 HD13 0.04 0.01 -0.04 -0.04 0.88 0.85 3d7sA1 ASN 13 H 0.03 -0.10 -0.18 -0.55 8.53 7.74 3d7sA1 ASN 13 HA 0.03 0.20 0.37 -0.75 4.76 4.61 3d7sA1 ASN 13 HB2 0.01 -0.14 0.06 -0.04 2.88 2.77 3d7sA1 ASN 13 HB3 0.01 0.11 -0.04 -0.04 2.79 2.83 3d7sA1 ASN 13 HD21 0.00 0.04 -0.02 -0.04 7.03 7.02 3d7sA1 ASN 13 HD22 0.00 -0.04 0.01 -0.04 7.74 7.67 3d7sA1 ASP 14 H 0.02 -0.11 -0.21 -0.55 8.40 7.55 3d7sA1 ASP 14 HA 0.01 0.06 0.23 -0.75 4.63 4.18 3d7sA1 ASP 14 HB2 0.03 0.08 0.05 -0.04 2.71 2.83 3d7sA1 ASP 14 HB3 0.02 0.09 0.17 -0.04 2.70 2.94 3d7sA1 LEU 15 H 0.03 0.40 -1.22 -0.55 8.37 7.03 3d7sA1 LEU 15 HA 0.03 0.10 1.00 -0.75 4.35 4.72 3d7sA1 LEU 15 HB2 0.05 0.07 0.06 -0.04 1.64 1.78 3d7sA1 LEU 15 HB3 0.04 -0.08 -0.01 -0.04 1.64 1.55 3d7sA1 LEU 15 HG 0.04 0.02 -0.22 -0.04 1.64 1.44 3d7sA1 LEU 15 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.86 3d7sA1 LEU 15 HD23 0.04 0.00 -0.33 -0.04 0.89 0.56 3d7sA1 SER 16 H 0.02 0.12 0.17 -0.55 8.46 8.22 3d7sA1 SER 16 HA -0.01 0.16 0.47 -0.75 4.49 4.36 3d7sA1 SER 16 HB2 -0.01 0.02 0.15 -0.04 3.95 4.07 3d7sA1 SER 16 HB3 0.01 0.12 0.13 -0.04 3.93 4.15 3d7sA1 ARG 17 H -0.05 0.18 0.21 -0.55 8.46 8.25 3d7sA1 ARG 17 HA -0.12 0.16 0.46 -0.75 4.34 4.08 3d7sA1 ARG 17 HB2 -0.13 0.02 0.23 -0.04 1.90 1.98 3d7sA1 ARG 17 HB3 -0.11 -0.09 0.15 -0.04 1.80 1.71 3d7sA1 ARG 17 HG2 -0.58 0.17 0.18 -0.04 1.67 1.40 3d7sA1 ARG 17 HG3 -0.29 0.04 0.11 -0.04 1.67 1.48 3d7sA1 ARG 17 HD2 -0.13 -0.09 -0.22 -0.04 3.22 2.73 3d7sA1 ARG 17 HD3 -0.38 -0.02 -0.03 -0.04 3.22 2.74 3d7sA1 ASP 18 H -0.03 0.09 -0.04 -0.55 8.40 7.87 3d7sA1 ASP 18 HA 0.01 0.10 0.35 -0.75 4.63 4.34 3d7sA1 ASP 18 HB2 0.00 -0.01 -0.02 -0.04 2.71 2.64 3d7sA1 ASP 18 HB3 0.01 0.06 0.04 -0.04 2.70 2.77 3d7sA1 ASP 19 H 0.01 0.05 -0.59 -0.55 8.40 7.33 3d7sA1 ASP 19 HA 0.03 0.07 0.39 -0.75 4.63 4.37 3d7sA1 ASP 19 HB2 0.03 0.32 0.16 -0.04 2.71 3.18 3d7sA1 ASP 19 HB3 0.04 0.02 -0.05 -0.04 2.70 2.67 3d7sA1 LEU 20 H 0.06 0.48 -0.02 -0.55 8.37 8.34 3d7sA1 LEU 20 HA 0.08 -0.04 0.31 -0.75 4.35 3.95 3d7sA1 LEU 20 HB2 0.18 0.16 0.06 -0.04 1.64 2.00 3d7sA1 LEU 20 HB3 0.17 -0.05 -0.01 -0.04 1.64 1.71 3d7sA1 LEU 20 HG 0.07 0.18 0.02 -0.04 1.64 1.88 3d7sA1 LEU 20 HD13 0.16 0.01 -0.03 -0.04 0.93 1.03 3d7sA1 LEU 20 HD23 0.09 -0.03 -0.02 -0.04 0.89 0.89 3d7sA1 ASN 21 H 0.09 0.28 -0.61 -0.55 8.53 7.75 3d7sA1 ASN 21 HA 0.11 -0.02 0.31 -0.75 4.76 4.41 3d7sA1 ASN 21 HB2 0.06 0.31 0.11 -0.04 2.88 3.32 3d7sA1 ASN 21 HB3 0.07 -0.04 -0.03 -0.04 2.79 2.75 3d7sA1 ASN 21 HD21 0.08 -0.02 -0.07 -0.04 7.03 6.97 3d7sA1 ASN 21 HD22 0.04 -0.06 -0.00 -0.04 7.74 7.68 3d7sA1 LEU 22 H 0.05 0.45 -0.01 -0.55 8.37 8.31 3d7sA1 LEU 22 HA 0.04 -0.01 0.37 -0.75 4.35 4.00 3d7sA1 LEU 22 HB2 0.03 -0.00 0.16 -0.04 1.64 1.79 3d7sA1 LEU 22 HB3 0.04 0.02 0.18 -0.04 1.64 1.84 3d7sA1 LEU 22 HG 0.03 -0.00 -0.25 -0.04 1.64 1.38 3d7sA1 LEU 22 HD13 0.03 -0.00 0.05 -0.04 0.93 0.97 3d7sA1 LEU 22 HD23 0.03 -0.00 -0.00 -0.04 0.89 0.88 3d7sA1 VAL 23 H 0.05 0.38 -0.15 -0.55 8.24 7.98 3d7sA1 VAL 23 HA 0.03 0.01 0.21 -0.75 4.13 3.63 3d7sA1 VAL 23 HB 0.05 0.07 0.04 -0.04 2.12 2.25 3d7sA1 VAL 23 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 3d7sA1 VAL 23 HG23 0.04 0.02 -0.11 -0.04 0.95 0.86 3d7sA1 LEU 24 H 0.08 0.61 -0.17 -0.55 8.37 8.34 3d7sA1 LEU 24 HA 0.11 -0.06 0.36 -0.75 4.35 4.01 3d7sA1 LEU 24 HB2 0.13 0.10 0.11 -0.04 1.64 1.93 3d7sA1 LEU 24 HB3 0.24 -0.03 -0.04 -0.04 1.64 1.76 3d7sA1 LEU 24 HG 0.12 0.37 -0.01 -0.04 1.64 2.09 3d7sA1 LEU 24 HD13 0.13 -0.02 -0.15 -0.04 0.93 0.84 3d7sA1 LEU 24 HD23 0.16 -0.06 -0.08 -0.04 0.89 0.86 3d7sA1 ALA 25 H 0.08 0.64 0.04 -0.55 8.40 8.62 3d7sA1 ALA 25 HA 0.08 -0.02 0.37 -0.75 4.34 4.01 3d7sA1 ALA 25 HB3 0.05 0.01 0.12 -0.04 1.41 1.54 3d7sA1 THR 26 H 0.04 0.55 -0.11 -0.55 8.28 8.21 3d7sA1 THR 26 HA 0.02 -0.03 0.34 -0.75 4.39 3.96 3d7sA1 THR 26 HB 0.01 0.38 0.20 -0.04 4.32 4.87 3d7sA1 THR 26 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.05 3d7sA1 ALA 27 H -0.03 0.63 -0.01 -0.55 8.40 8.44 3d7sA1 ALA 27 HA -0.09 0.00 0.33 -0.75 4.34 3.83 3d7sA1 ALA 27 HB3 -0.44 -0.00 -0.03 -0.04 1.41 0.89 3d7sA1 ALA 28 H 0.09 0.67 -0.16 -0.55 8.40 8.45 3d7sA1 ALA 28 HA 0.14 0.01 0.49 -0.75 4.34 4.23 3d7sA1 ALA 28 HB3 0.19 0.02 0.08 -0.04 1.41 1.66 3d7sA1 LYS 29 H 0.02 0.76 0.02 -0.55 8.42 8.67 3d7sA1 LYS 29 HA -0.00 -0.05 0.41 -0.75 4.32 3.93 3d7sA1 LYS 29 HB2 0.02 0.11 0.10 -0.04 1.87 2.05 3d7sA1 LYS 29 HB3 0.01 0.11 0.07 -0.04 1.79 1.94 3d7sA1 LYS 29 HG2 0.01 -0.23 0.04 -0.04 1.46 1.24 3d7sA1 LYS 29 HG3 0.01 0.00 0.09 -0.04 1.46 1.52 3d7sA1 LYS 29 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 3d7sA1 LYS 29 HD3 0.01 0.34 0.04 -0.04 1.68 2.03 3d7sA1 LYS 29 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 3d7sA1 LYS 29 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 3d7sA1 LEU 30 H -0.04 0.42 -0.43 -0.55 8.37 7.77 3d7sA1 LEU 30 HA 0.01 0.14 0.39 -0.75 4.35 4.14 3d7sA1 LEU 30 HB2 0.03 0.11 0.01 -0.04 1.64 1.75 3d7sA1 LEU 30 HB3 0.10 -0.07 -0.00 -0.04 1.64 1.62 3d7sA1 LEU 30 HG 0.02 0.04 -0.15 -0.04 1.64 1.51 3d7sA1 LEU 30 HD13 0.04 -0.01 -0.20 -0.04 0.93 0.72 3d7sA1 LEU 30 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 3d7sA1 LYS 31 H -0.17 0.37 -0.33 -0.55 8.42 7.74 3d7sA1 LYS 31 HA -0.43 0.05 0.58 -0.75 4.32 3.76 3d7sA1 LYS 31 HB2 -0.89 0.04 0.14 -0.04 1.87 1.12 3d7sA1 LYS 31 HB3 -0.23 0.12 0.19 -0.04 1.79 1.82 3d7sA1 LYS 31 HG2 -0.24 -0.01 0.01 -0.04 1.46 1.18 3d7sA1 LYS 31 HG3 -0.96 -0.05 0.07 -0.04 1.46 0.48 3d7sA1 LYS 31 HD2 -0.07 0.01 0.00 -0.04 1.69 1.59 3d7sA1 LYS 31 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 3d7sA1 LYS 31 HE2 0.09 -0.02 -0.01 -0.04 2.99 3.00 3d7sA1 LYS 31 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.93 3d7sA1 ALA 32 H -0.06 0.19 -0.26 -0.55 8.40 7.72 3d7sA1 ALA 32 HA -0.03 0.08 0.65 -0.75 4.34 4.29 3d7sA1 ALA 32 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.40 3d7sA1 ASN 33 H -0.01 0.42 -0.04 -0.55 8.53 8.35 3d7sA1 ASN 33 HA 0.01 0.18 0.84 -0.75 4.76 5.03 3d7sA1 ASN 33 HB2 0.01 -0.02 0.24 -0.04 2.88 3.07 3d7sA1 ASN 33 HB3 0.01 -0.02 0.09 -0.04 2.79 2.82 3d7sA1 ASN 33 HD21 0.00 -0.04 -0.05 -0.04 7.03 6.90 3d7sA1 ASN 33 HD22 0.01 0.00 -0.02 -0.04 7.74 7.69 3d7sA1 PRO 34 HA 0.05 0.01 0.47 -0.51 4.44 4.47 3d7sA1 PRO 34 HB2 0.04 -0.07 0.06 -0.04 2.28 2.27 3d7sA1 PRO 34 HB3 0.08 -0.00 0.04 -0.04 2.02 2.09 3d7sA1 PRO 34 HG2 0.06 -0.05 -0.02 -0.04 2.03 1.98 3d7sA1 PRO 34 HG3 0.07 0.36 -0.02 -0.04 2.03 2.39 3d7sA1 PRO 34 HD2 0.02 0.04 0.05 -0.04 3.68 3.76 3d7sA1 PRO 34 HD3 0.01 0.13 -1.16 -0.04 3.65 2.59 3d7sA1 GLN 35 H 0.04 0.14 0.13 -0.55 8.47 8.24 3d7sA1 GLN 35 HA 0.02 0.21 0.98 -0.75 4.36 4.82 3d7sA1 GLN 35 HB2 0.02 -0.02 0.23 -0.04 2.15 2.34 3d7sA1 GLN 35 HB3 0.01 -0.06 0.12 -0.04 2.02 2.05 3d7sA1 GLN 35 HG2 0.02 0.15 -0.38 -0.04 2.40 2.14 3d7sA1 GLN 35 HG3 0.02 0.04 0.04 -0.04 2.39 2.45 3d7sA1 GLN 35 HE21 0.01 0.06 0.07 -0.04 6.97 7.06 3d7sA1 GLN 35 HE22 0.01 0.03 -0.03 -0.04 7.69 7.66 3d7sA1 PRO 36 HA 0.03 0.31 0.29 -0.51 4.44 4.55 3d7sA1 PRO 36 HB2 0.01 -0.02 -0.06 -0.04 2.28 2.18 3d7sA1 PRO 36 HB3 0.02 -0.00 0.04 -0.04 2.02 2.04 3d7sA1 PRO 36 HG2 0.02 0.01 0.01 -0.04 2.03 2.03 3d7sA1 PRO 36 HG3 0.03 0.06 -0.00 -0.04 2.03 2.08 3d7sA1 PRO 36 HD2 0.02 0.09 0.17 -0.04 3.68 3.92 3d7sA1 PRO 36 HD3 0.03 0.27 -0.72 -0.04 3.65 3.18 3d7sA1 GLU 37 H 0.00 0.07 -0.45 -0.55 8.60 7.68 3d7sA1 GLU 37 HA -0.03 0.23 0.75 -0.75 4.29 4.49 3d7sA1 GLU 37 HB2 -0.02 0.02 -0.07 -0.04 2.09 1.98 3d7sA1 GLU 37 HB3 -0.06 0.00 0.09 -0.04 1.99 1.99 3d7sA1 GLU 37 HG2 -0.01 -0.11 -0.42 -0.04 2.34 1.77 3d7sA1 GLU 37 HG3 -0.01 -0.01 -0.08 -0.04 2.34 2.19 3d7sA1 LEU 38 H 0.01 0.44 -0.10 -0.55 8.37 8.17 3d7sA1 LEU 38 HA 0.00 -0.01 0.38 -0.75 4.35 3.98 3d7sA1 LEU 38 HB2 0.02 0.22 0.26 -0.04 1.64 2.09 3d7sA1 LEU 38 HB3 0.02 0.00 0.06 -0.04 1.64 1.68 3d7sA1 LEU 38 HG 0.02 0.01 -0.02 -0.04 1.64 1.61 3d7sA1 LEU 38 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 3d7sA1 LEU 38 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.81 3d7sA1 LEU 39 H 0.01 0.26 -0.16 -0.55 8.37 7.94 3d7sA1 LEU 39 HA 0.01 0.19 0.73 -0.75 4.35 4.53 3d7sA1 LEU 39 HB2 0.01 0.05 -0.03 -0.04 1.64 1.63 3d7sA1 LEU 39 HB3 0.01 -0.09 0.07 -0.04 1.64 1.59 3d7sA1 LEU 39 HG 0.02 -0.08 -0.17 -0.04 1.64 1.37 3d7sA1 LEU 39 HD13 0.03 -0.03 -0.20 -0.04 0.93 0.68 3d7sA1 LEU 39 HD23 0.03 0.05 -0.20 -0.04 0.89 0.73 3d7sA1 LYS 40 H -0.05 0.41 -0.55 -0.55 8.42 7.67 3d7sA1 LYS 40 HA -0.06 0.26 0.44 -0.75 4.32 4.21 3d7sA1 LYS 40 HB2 -0.13 -0.04 0.16 -0.04 1.87 1.82 3d7sA1 LYS 40 HB3 -0.25 0.02 0.03 -0.04 1.79 1.56 3d7sA1 LYS 40 HG2 -0.42 -0.07 0.00 -0.04 1.46 0.93 3d7sA1 LYS 40 HG3 -0.94 -0.03 -0.09 -0.04 1.46 0.36 3d7sA1 LYS 40 HD2 -0.05 0.07 0.19 -0.04 1.69 1.87 3d7sA1 LYS 40 HD3 -0.07 0.03 0.13 -0.04 1.68 1.73 3d7sA1 LYS 40 HE2 -0.05 -0.03 0.02 -0.04 2.99 2.89 3d7sA1 LYS 40 HE3 0.02 -0.05 0.04 -0.04 2.99 2.96 3d7sA1 HIS 41 H 0.07 0.17 0.24 -0.55 8.41 8.34 3d7sA1 HIS 41 HA 0.02 -0.06 0.35 -0.75 4.63 4.19 3d7sA1 HIS 41 HB2 0.02 0.24 0.10 -0.04 3.26 3.59 3d7sA1 HIS 41 HB3 0.02 -0.06 0.23 -0.04 3.20 3.34 3d7sA1 HIS 41 HD2 0.02 0.02 -0.03 -0.04 6.97 6.93 3d7sA1 HIS 41 HE1 0.02 -0.03 0.01 -0.04 7.75 7.69 3d7sA1 LYS 42 H 0.06 0.35 -0.15 -0.55 8.42 8.12 3d7sA1 LYS 42 HA 0.06 0.13 0.81 -0.75 4.32 4.56 3d7sA1 LYS 42 HB2 0.02 0.19 0.05 -0.04 1.87 2.09 3d7sA1 LYS 42 HB3 0.03 -0.06 -0.04 -0.04 1.79 1.68 3d7sA1 LYS 42 HG2 0.04 0.16 -0.40 -0.04 1.46 1.22 3d7sA1 LYS 42 HG3 0.03 -0.03 -0.08 -0.04 1.46 1.34 3d7sA1 LYS 42 HD2 0.04 0.00 0.03 -0.04 1.69 1.72 3d7sA1 LYS 42 HD3 0.05 -0.01 0.06 -0.04 1.68 1.74 3d7sA1 LYS 42 HE2 0.06 0.03 -0.06 -0.04 2.99 2.98 3d7sA1 LYS 42 HE3 0.06 0.05 -0.01 -0.04 2.99 3.05 3d7sA1 VAL 43 H 0.04 0.18 0.16 -0.55 8.24 8.07 3d7sA1 VAL 43 HA 0.02 0.26 1.16 -0.75 4.13 4.82 3d7sA1 VAL 43 HB 0.05 -0.03 0.17 -0.04 2.12 2.28 3d7sA1 VAL 43 HG13 0.06 -0.01 -0.24 -0.04 0.97 0.74 3d7sA1 VAL 43 HG23 0.04 -0.00 -0.12 -0.04 0.95 0.83 3d7sA1 ILE 44 H -0.00 0.64 0.27 -0.55 8.25 8.61 3d7sA1 ILE 44 HA 0.00 0.22 1.06 -0.75 4.18 4.71 3d7sA1 ILE 44 HB -0.03 -0.07 -0.11 -0.04 1.89 1.63 3d7sA1 ILE 44 HG12 -0.02 0.07 -0.19 -0.04 1.49 1.30 3d7sA1 ILE 44 HG13 -0.01 0.04 -0.18 -0.04 1.21 1.02 3d7sA1 ILE 44 HG23 -0.04 -0.02 -0.22 -0.04 0.93 0.61 3d7sA1 ILE 44 HD13 0.00 0.02 -0.66 -0.04 0.88 0.20 3d7sA1 ALA 45 H -0.01 0.64 0.26 -0.55 8.40 8.75 3d7sA1 ALA 45 HA 0.03 0.39 1.03 -0.75 4.34 5.04 3d7sA1 ALA 45 HB3 0.04 -0.03 0.11 -0.04 1.41 1.49 3d7sA1 SER 46 H -0.01 0.39 0.12 -0.55 8.46 8.42 3d7sA1 SER 46 HA -0.10 0.13 0.62 -0.75 4.49 4.39 3d7sA1 SER 46 HB2 -0.01 0.06 -0.01 -0.04 3.95 3.94 3d7sA1 SER 46 HB3 -0.01 -0.06 0.06 -0.04 3.93 3.89 3d7sA1 CYS 47 H -0.17 1.14 0.44 -0.55 8.50 9.36 3d7sA1 CYS 47 HA -0.83 0.08 1.02 -0.75 4.58 4.10 3d7sA1 CYS 47 HB2 -0.14 -0.07 0.24 -0.04 2.97 2.96 3d7sA1 CYS 47 HB3 -0.68 -0.09 -0.01 -0.04 2.97 2.14 3d7sA1 PHE 48 H -0.89 0.69 0.21 -0.55 8.34 7.80 3d7sA1 PHE 48 HA -0.18 0.15 1.10 -0.75 4.62 4.93 3d7sA1 PHE 48 HB2 -0.30 0.21 0.15 -0.04 3.15 3.18 3d7sA1 PHE 48 HB3 -0.14 -0.21 0.02 -0.04 3.06 2.69 3d7sA1 PHE 48 HD2 -0.13 0.05 -0.23 -0.04 7.28 6.92 3d7sA1 PHE 48 HE2 -0.02 0.03 -0.09 -0.04 7.38 7.25 3d7sA1 PHE 48 HZ 0.09 0.01 -0.37 -0.04 7.32 7.01 3d7sA1 PHE 49 H -0.06 0.27 -0.06 -0.55 8.34 7.93 3d7sA1 PHE 49 HA 0.14 0.05 0.21 -0.75 4.62 4.28 3d7sA1 PHE 49 HB2 -0.15 0.07 0.22 -0.04 3.15 3.24 3d7sA1 PHE 49 HB3 -0.24 -0.06 0.03 -0.04 3.06 2.75 3d7sA1 PHE 49 HD2 0.11 0.05 -0.02 -0.04 7.28 7.38 3d7sA1 PHE 49 HE2 0.11 0.02 -0.07 -0.04 7.38 7.40 3d7sA1 PHE 49 HZ 0.15 0.03 -0.08 -0.04 7.32 7.38 3d7sA1 GLU 50 H 0.04 0.39 -0.47 -0.55 8.60 8.01 3d7sA1 GLU 50 HA 0.03 0.11 0.74 -0.75 4.29 4.42 3d7sA1 GLU 50 HB2 -0.02 -0.27 -0.31 -0.04 2.09 1.44 3d7sA1 GLU 50 HB3 0.01 0.05 -0.19 -0.04 1.99 1.82 3d7sA1 GLU 50 HG2 0.02 0.07 -0.05 -0.04 2.34 2.33 3d7sA1 GLU 50 HG3 -0.01 -0.10 -0.13 -0.04 2.34 2.06 3d7sA1 ALA 51 H 0.09 0.14 0.03 -0.55 8.40 8.11 3d7sA1 ALA 51 HA 0.19 0.02 0.41 -0.75 4.34 4.21 3d7sA1 ALA 51 HB3 0.04 -0.02 0.18 -0.04 1.41 1.57 3d7sA1 SER 52 H -0.01 0.13 0.03 -0.55 8.46 8.06 3d7sA1 SER 52 HA 0.05 0.04 0.51 -0.75 4.49 4.33 3d7sA1 SER 52 HB2 0.18 0.26 -0.19 -0.04 3.95 4.15 3d7sA1 SER 52 HB3 0.53 0.04 0.04 -0.04 3.93 4.49 3d7sA1 THR 53 H -0.05 0.19 0.08 -0.55 8.28 7.96 3d7sA1 THR 53 HA -0.21 0.08 0.33 -0.75 4.39 3.84 3d7sA1 THR 53 HB -0.04 -0.04 0.14 -0.04 4.32 4.34 3d7sA1 THR 53 HG23 -0.07 0.03 -0.04 -0.04 1.22 1.10 3d7sA1 ARG 54 H -0.01 0.12 -0.03 -0.55 8.46 7.99 3d7sA1 ARG 54 HA 0.01 0.08 0.35 -0.75 4.34 4.02 3d7sA1 ARG 54 HB2 0.07 -0.02 0.05 -0.04 1.90 1.95 3d7sA1 ARG 54 HB3 0.04 0.11 0.02 -0.04 1.80 1.93 3d7sA1 ARG 54 HG2 0.02 0.03 0.05 -0.04 1.67 1.73 3d7sA1 ARG 54 HG3 0.02 -0.14 0.05 -0.04 1.67 1.56 3d7sA1 ARG 54 HD2 0.04 0.09 -0.08 -0.04 3.22 3.22 3d7sA1 ARG 54 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 3d7sA1 THR 55 H 0.12 0.12 -0.16 -0.55 8.28 7.81 3d7sA1 THR 55 HA 0.17 0.06 0.35 -0.75 4.39 4.22 3d7sA1 THR 55 HB 0.39 0.01 0.07 -0.04 4.32 4.75 3d7sA1 THR 55 HG23 0.19 -0.01 0.02 -0.04 1.22 1.38 3d7sA1 ARG 56 H -0.06 0.37 -0.43 -0.55 8.46 7.78 3d7sA1 ARG 56 HA 0.07 0.05 0.42 -0.75 4.34 4.13 3d7sA1 ARG 56 HB2 -1.24 -0.00 0.01 -0.04 1.90 0.62 3d7sA1 ARG 56 HB3 -0.34 0.05 0.14 -0.04 1.80 1.60 3d7sA1 ARG 56 HG2 -0.19 0.01 -0.22 -0.04 1.67 1.23 3d7sA1 ARG 56 HG3 -0.43 0.00 -0.07 -0.04 1.67 1.13 3d7sA1 ARG 56 HD2 -0.27 0.03 -0.16 -0.04 3.22 2.78 3d7sA1 ARG 56 HD3 -0.75 -0.08 -0.14 -0.04 3.22 2.20 3d7sA1 LEU 57 H -0.04 0.54 0.06 -0.55 8.37 8.39 3d7sA1 LEU 57 HA 0.01 0.02 0.36 -0.75 4.35 3.98 3d7sA1 LEU 57 HB2 -0.01 0.06 0.10 -0.04 1.64 1.75 3d7sA1 LEU 57 HB3 -0.01 0.01 -0.01 -0.04 1.64 1.59 3d7sA1 LEU 57 HG -0.05 0.03 -0.01 -0.04 1.64 1.57 3d7sA1 LEU 57 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 3d7sA1 LEU 57 HD23 -0.04 -0.00 -0.06 -0.04 0.89 0.75 3d7sA1 SER 58 H 0.04 0.50 -0.06 -0.55 8.46 8.38 3d7sA1 SER 58 HA -0.02 0.02 0.28 -0.75 4.49 4.02 3d7sA1 SER 58 HB2 0.02 0.03 0.06 -0.04 3.95 4.01 3d7sA1 SER 58 HB3 0.02 -0.01 0.03 -0.04 3.93 3.94 3d7sA1 PHE 59 H 0.21 0.42 -0.32 -0.55 8.34 8.10 3d7sA1 PHE 59 HA 0.03 0.03 0.31 -0.75 4.62 4.23 3d7sA1 PHE 59 HB2 0.14 0.39 0.20 -0.04 3.15 3.83 3d7sA1 PHE 59 HB3 0.10 -0.03 -0.05 -0.04 3.06 3.04 3d7sA1 PHE 59 HD2 0.08 0.05 -0.11 -0.04 7.28 7.27 3d7sA1 PHE 59 HE2 0.03 0.01 -0.10 -0.04 7.38 7.28 3d7sA1 PHE 59 HZ 0.02 -0.02 -0.10 -0.04 7.32 7.17 3d7sA1 GLU 60 H 0.20 0.77 -0.01 -0.55 8.60 9.02 3d7sA1 GLU 60 HA 0.11 0.03 0.30 -0.75 4.29 3.98 3d7sA1 GLU 60 HB2 0.09 0.04 0.06 -0.04 2.09 2.25 3d7sA1 GLU 60 HB3 0.17 -0.06 -0.09 -0.04 1.99 1.97 3d7sA1 GLU 60 HG2 0.06 -0.03 -0.05 -0.04 2.34 2.27 3d7sA1 GLU 60 HG3 0.08 0.02 0.01 -0.04 2.34 2.41 3d7sA1 THR 61 H 0.09 0.93 -0.14 -0.55 8.28 8.60 3d7sA1 THR 61 HA 0.12 -0.05 0.47 -0.75 4.39 4.17 3d7sA1 THR 61 HB -0.01 0.13 0.15 -0.04 4.32 4.56 3d7sA1 THR 61 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.08 3d7sA1 SER 62 H 0.01 0.70 -0.10 -0.55 8.46 8.53 3d7sA1 SER 62 HA -0.03 -0.01 0.38 -0.75 4.49 4.08 3d7sA1 SER 62 HB2 -0.11 0.29 0.26 -0.04 3.95 4.35 3d7sA1 SER 62 HB3 -0.12 0.02 0.23 -0.04 3.93 4.02 3d7sA1 MET 63 H 0.06 0.32 -1.26 -0.55 8.47 7.04 3d7sA1 MET 63 HA 0.02 0.10 0.57 -0.75 4.52 4.47 3d7sA1 MET 63 HB2 -0.03 0.29 0.13 -0.04 2.15 2.50 3d7sA1 MET 63 HB3 -0.13 -0.08 -0.14 -0.04 2.03 1.63 3d7sA1 MET 63 HG2 0.09 0.01 -0.11 -0.04 2.63 2.58 3d7sA1 MET 63 HG3 0.21 0.35 -0.41 -0.04 2.56 2.66 3d7sA1 MET 63 HE3 -0.10 -0.03 -0.27 -0.04 2.10 1.65 3d7sA1 HIS 64 H 0.11 0.39 0.35 -0.55 8.41 8.71 3d7sA1 HIS 64 HA 0.02 0.26 0.65 -0.75 4.63 4.82 3d7sA1 HIS 64 HB2 0.01 -0.00 0.26 -0.04 3.26 3.49 3d7sA1 HIS 64 HB3 0.01 -0.04 0.09 -0.04 3.20 3.23 3d7sA1 HIS 64 HD2 0.02 0.11 -0.08 -0.04 6.97 6.97 3d7sA1 HIS 64 HE1 0.02 -0.09 0.06 -0.04 7.75 7.70 3d7sA1 ARG 65 H 0.08 0.47 0.12 -0.55 8.46 8.58 3d7sA1 ARG 65 HA 0.06 0.02 0.32 -0.75 4.34 3.98 3d7sA1 ARG 65 HB2 0.03 0.05 -0.02 -0.04 1.90 1.91 3d7sA1 ARG 65 HB3 0.05 0.00 0.05 -0.04 1.80 1.86 3d7sA1 ARG 65 HG2 0.04 -0.02 0.08 -0.04 1.67 1.72 3d7sA1 ARG 65 HG3 -0.00 -0.01 -0.04 -0.04 1.67 1.58 3d7sA1 ARG 65 HD2 0.05 0.03 0.02 -0.04 3.22 3.27 3d7sA1 ARG 65 HD3 0.04 0.00 0.04 -0.04 3.22 3.26 3d7sA1 LEU 66 H 0.03 0.20 -1.29 -0.55 8.37 6.76 3d7sA1 LEU 66 HA 0.02 0.20 0.75 -0.75 4.35 4.57 3d7sA1 LEU 66 HB2 0.01 0.12 -0.11 -0.04 1.64 1.62 3d7sA1 LEU 66 HB3 0.02 -0.22 0.08 -0.04 1.64 1.48 3d7sA1 LEU 66 HG 0.03 -0.06 -0.42 -0.04 1.64 1.14 3d7sA1 LEU 66 HD13 0.03 0.01 -0.10 -0.04 0.93 0.83 3d7sA1 LEU 66 HD23 0.03 0.03 -0.06 -0.04 0.89 0.86 3d7sA1 GLY 67 H 0.03 0.74 0.14 -0.55 8.43 8.80 3d7sA1 GLY 67 HA2 0.04 -0.05 0.39 -0.51 4.01 3.87 3d7sA1 GLY 67 HA3 0.00 0.02 0.39 -0.51 4.01 3.91 3d7sA1 ALA 68 H -0.02 0.11 -0.42 -0.55 8.40 7.51 3d7sA1 ALA 68 HA -0.00 0.21 0.75 -0.75 4.34 4.55 3d7sA1 ALA 68 HB3 -0.04 0.02 -0.02 -0.04 1.41 1.33 3d7sA1 SER 69 H 0.00 0.63 0.42 -0.55 8.46 8.97 3d7sA1 SER 69 HA 0.00 0.08 0.79 -0.75 4.49 4.61 3d7sA1 SER 69 HB2 0.03 -0.04 0.10 -0.04 3.95 4.00 3d7sA1 SER 69 HB3 0.05 -0.03 0.09 -0.04 3.93 4.00 3d7sA1 VAL 70 H 0.05 0.12 0.19 -0.55 8.24 8.05 3d7sA1 VAL 70 HA -0.02 0.33 1.14 -0.75 4.13 4.83 3d7sA1 VAL 70 HB 0.11 -0.05 0.02 -0.04 2.12 2.17 3d7sA1 VAL 70 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.86 3d7sA1 VAL 70 HG23 -0.33 0.03 -0.20 -0.04 0.95 0.41 3d7sA1 VAL 71 H 0.03 0.38 0.31 -0.55 8.24 8.41 3d7sA1 VAL 71 HA 0.06 0.05 0.54 -0.75 4.13 4.02 3d7sA1 VAL 71 HB 0.08 -0.04 0.05 -0.04 2.12 2.17 3d7sA1 VAL 71 HG13 0.05 -0.01 -0.25 -0.04 0.97 0.72 3d7sA1 VAL 71 HG23 0.09 0.04 -0.07 -0.04 0.95 0.96 3d7sA1 GLY 72 H 0.09 0.25 0.18 -0.55 8.43 8.40 3d7sA1 GLY 72 HA2 0.20 0.02 0.36 -0.51 4.01 4.08 3d7sA1 GLY 72 HA3 -0.01 0.40 0.56 -0.51 4.01 4.45 3d7sA1 PHE 73 H -0.42 0.36 0.32 -0.55 8.34 8.05 3d7sA1 PHE 73 HA -0.02 0.05 0.59 -0.75 4.62 4.48 3d7sA1 PHE 73 HB2 -0.04 0.14 0.04 -0.04 3.15 3.24 3d7sA1 PHE 73 HB3 -0.04 0.13 -0.11 -0.04 3.06 3.00 3d7sA1 PHE 73 HD2 -0.08 0.17 -0.31 -0.04 7.28 7.01 3d7sA1 PHE 73 HE2 -0.37 0.03 -0.15 -0.04 7.38 6.85 3d7sA1 PHE 73 HZ -1.16 -0.01 -0.10 -0.04 7.32 6.00 3d7sA1 SER 74 H 0.05 0.12 0.14 -0.55 8.46 8.23 3d7sA1 SER 74 HA -0.00 0.15 0.80 -0.75 4.49 4.69 3d7sA1 SER 74 HB2 -0.11 0.01 0.03 -0.04 3.95 3.84 3d7sA1 SER 74 HB3 -0.02 0.05 -0.02 -0.04 3.93 3.90 3d7sA1 ASP 75 H 0.07 -0.12 0.15 -0.55 8.40 7.95 3d7sA1 ASP 75 HA 0.07 -0.09 0.39 -0.75 4.63 4.25 3d7sA1 ASP 75 HB2 0.03 -0.09 0.06 -0.04 2.71 2.67 3d7sA1 ASP 75 HB3 0.05 0.12 -0.14 -0.04 2.70 2.69 3d7sA1 SER 76 H 0.06 0.04 0.17 -0.55 8.46 8.18 3d7sA1 SER 76 HA 0.12 -0.04 0.51 -0.75 4.49 4.32 3d7sA1 SER 76 HB2 0.05 -0.06 0.02 -0.04 3.95 3.92 3d7sA1 SER 76 HB3 0.04 0.01 0.21 -0.04 3.93 4.15 3d7sA1 ALA 77 H 0.04 -0.02 0.11 -0.55 8.40 7.98 3d7sA1 ALA 77 HA 0.00 0.24 0.85 -0.75 4.34 4.68 3d7sA1 ALA 77 HB3 -0.09 0.04 0.10 -0.04 1.41 1.42 3d7sA1 ASN 78 H -0.14 0.18 0.12 -0.55 8.53 8.15 3d7sA1 ASN 78 HA -0.04 0.09 0.36 -0.75 4.76 4.42 3d7sA1 ASN 78 HB2 -0.09 0.04 0.12 -0.04 2.88 2.92 3d7sA1 ASN 78 HB3 -0.13 -0.04 0.09 -0.04 2.79 2.66 3d7sA1 ASN 78 HD21 -0.02 0.04 -0.13 -0.04 7.03 6.89 3d7sA1 ASN 78 HD22 -0.05 -0.06 -0.15 -0.04 7.74 7.44 3d7sA1 THR 79 H -0.01 -0.05 -0.76 -0.55 8.28 6.91 3d7sA1 THR 79 HA 0.00 0.25 0.88 -0.75 4.39 4.77 3d7sA1 THR 79 HB 0.06 -0.04 -0.10 -0.04 4.32 4.21 3d7sA1 THR 79 HG23 0.03 -0.07 -0.04 -0.04 1.22 1.10 3d7sA1 SER 80 H 0.00 0.69 -0.09 -0.55 8.46 8.51 3d7sA1 SER 80 HA 0.00 0.13 0.24 -0.75 4.49 4.10 3d7sA1 SER 80 HB2 0.01 0.38 0.53 -0.04 3.95 4.83 3d7sA1 SER 80 HB3 0.01 -0.53 0.30 -0.04 3.93 3.66 3d7sA1 LEU 81 H 0.01 0.10 0.12 -0.55 8.37 8.06 3d7sA1 LEU 81 HA 0.02 0.19 0.76 -0.75 4.35 4.56 3d7sA1 LEU 81 HB2 0.01 -0.03 0.01 -0.04 1.64 1.59 3d7sA1 LEU 81 HB3 0.01 0.01 0.08 -0.04 1.64 1.70 3d7sA1 LEU 81 HG 0.01 0.10 0.06 -0.04 1.64 1.78 3d7sA1 LEU 81 HD13 0.01 -0.00 0.02 -0.04 0.93 0.91 3d7sA1 LEU 81 HD23 0.01 -0.01 0.14 -0.04 0.89 0.98 3d7sA1 GLY 82 H 0.01 -0.02 0.04 -0.55 8.43 7.92 3d7sA1 GLY 82 HA2 0.01 0.02 0.23 -0.51 4.01 3.77 3d7sA1 GLY 82 HA3 0.01 0.21 0.91 -0.51 4.01 4.63 3d7sA1 LYS 83 H 0.01 0.12 0.07 -0.55 8.42 8.06 3d7sA1 LYS 83 HA 0.00 0.18 0.75 -0.75 4.32 4.49 3d7sA1 LYS 83 HB2 0.00 0.06 -0.17 -0.04 1.87 1.72 3d7sA1 LYS 83 HB3 0.00 0.06 0.16 -0.04 1.79 1.98 3d7sA1 LYS 83 HG2 0.00 0.06 0.13 -0.04 1.46 1.60 3d7sA1 LYS 83 HG3 0.00 0.06 0.06 -0.04 1.46 1.54 3d7sA1 LYS 83 HD2 0.00 0.07 0.10 -0.04 1.69 1.82 3d7sA1 LYS 83 HD3 -0.00 0.04 0.04 -0.04 1.68 1.71 3d7sA1 LYS 83 HE2 0.00 0.03 -0.00 -0.04 2.99 2.97 3d7sA1 LYS 83 HE3 0.00 -0.07 -0.01 -0.04 2.99 2.87 3d7sA1 LYS 84 H 0.00 0.15 0.17 -0.55 8.42 8.19 3d7sA1 LYS 84 HA -0.00 0.10 0.84 -0.75 4.32 4.51 3d7sA1 LYS 84 HB2 -0.00 0.02 0.04 -0.04 1.87 1.89 3d7sA1 LYS 84 HB3 -0.00 0.00 0.11 -0.04 1.79 1.86 3d7sA1 LYS 84 HG2 -0.00 0.09 -0.42 -0.04 1.46 1.08 3d7sA1 LYS 84 HG3 -0.01 -0.09 -0.02 -0.04 1.46 1.30 3d7sA1 LYS 84 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 3d7sA1 LYS 84 HD3 -0.01 0.03 -0.07 -0.04 1.68 1.59 3d7sA1 LYS 84 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.90 3d7sA1 LYS 84 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 3d7sA1 GLY 85 H -0.00 -0.08 0.17 -0.55 8.43 7.97 3d7sA1 GLY 85 HA2 -0.00 0.16 0.58 -0.51 4.01 4.24 3d7sA1 GLY 85 HA3 0.01 0.01 0.39 -0.51 4.01 3.91 3d7sA1 GLU 86 H -0.00 0.03 0.17 -0.55 8.60 8.24 3d7sA1 GLU 86 HA -0.02 -0.01 0.37 -0.75 4.29 3.88 3d7sA1 GLU 86 HB2 -0.02 0.04 0.31 -0.04 2.09 2.38 3d7sA1 GLU 86 HB3 -0.01 0.22 -0.25 -0.04 1.99 1.91 3d7sA1 GLU 86 HG2 -0.02 0.14 -0.44 -0.04 2.34 1.98 3d7sA1 GLU 86 HG3 -0.04 -0.17 -0.04 -0.04 2.34 2.05 3d7sA1 THR 87 H -0.05 0.13 0.13 -0.55 8.28 7.95 3d7sA1 THR 87 HA -0.06 0.11 0.41 -0.75 4.39 4.09 3d7sA1 THR 87 HB -0.15 -0.14 0.15 -0.04 4.32 4.14 3d7sA1 THR 87 HG23 -0.06 0.05 0.09 -0.04 1.22 1.26 3d7sA1 LEU 88 H -0.13 0.16 0.18 -0.55 8.37 8.04 3d7sA1 LEU 88 HA -0.12 0.14 0.46 -0.75 4.35 4.07 3d7sA1 LEU 88 HB2 -0.22 0.03 0.09 -0.04 1.64 1.50 3d7sA1 LEU 88 HB3 -0.21 -0.01 0.08 -0.04 1.64 1.46 3d7sA1 LEU 88 HG -0.23 0.06 -0.16 -0.04 1.64 1.27 3d7sA1 LEU 88 HD13 -0.61 -0.00 -0.02 -0.04 0.93 0.26 3d7sA1 LEU 88 HD23 -0.52 0.00 -0.03 -0.04 0.89 0.30 3d7sA1 ALA 89 H -0.27 -0.00 -0.07 -0.55 8.40 7.51 3d7sA1 ALA 89 HA -0.94 0.17 0.26 -0.75 4.34 3.09 3d7sA1 ALA 89 HB3 -0.71 0.01 0.06 -0.04 1.41 0.72 3d7sA1 ASP 90 H -0.22 -0.02 -0.28 -0.55 8.40 7.33 3d7sA1 ASP 90 HA -0.13 0.10 0.29 -0.75 4.63 4.14 3d7sA1 ASP 90 HB2 -0.08 0.02 -0.01 -0.04 2.71 2.60 3d7sA1 ASP 90 HB3 -0.05 0.07 -0.05 -0.04 2.70 2.63 3d7sA1 THR 91 H -0.08 0.21 -0.52 -0.55 8.28 7.34 3d7sA1 THR 91 HA 0.01 0.06 0.44 -0.75 4.39 4.14 3d7sA1 THR 91 HB 0.12 0.02 0.11 -0.04 4.32 4.52 3d7sA1 THR 91 HG23 0.21 -0.01 -0.10 -0.04 1.22 1.27 3d7sA1 ILE 92 H -0.04 0.61 0.02 -0.55 8.25 8.30 3d7sA1 ILE 92 HA 0.04 -0.05 0.31 -0.75 4.18 3.73 3d7sA1 ILE 92 HB -0.03 0.13 0.02 -0.04 1.89 1.98 3d7sA1 ILE 92 HG12 -0.06 0.28 0.06 -0.04 1.49 1.73 3d7sA1 ILE 92 HG13 -0.01 -0.10 -0.05 -0.04 1.21 1.01 3d7sA1 ILE 92 HG23 0.06 0.05 -0.22 -0.04 0.93 0.78 3d7sA1 ILE 92 HD13 0.12 -0.04 -0.07 -0.04 0.88 0.85 3d7sA1 SER 93 H -0.08 0.45 -0.26 -0.55 8.46 8.02 3d7sA1 SER 93 HA 0.03 0.22 0.39 -0.75 4.49 4.36 3d7sA1 SER 93 HB2 -0.06 -0.01 0.09 -0.04 3.95 3.93 3d7sA1 SER 93 HB3 -0.00 -0.03 -0.04 -0.04 3.93 3.82 3d7sA1 VAL 94 H -0.04 0.36 -0.23 -0.55 8.24 7.77 3d7sA1 VAL 94 HA -0.04 0.05 0.37 -0.75 4.13 3.76 3d7sA1 VAL 94 HB -0.02 0.04 0.21 -0.04 2.12 2.31 3d7sA1 VAL 94 HG13 0.07 -0.02 -0.18 -0.04 0.97 0.81 3d7sA1 VAL 94 HG23 0.01 0.02 0.06 -0.04 0.95 0.99 3d7sA1 ILE 95 H -0.13 0.61 0.07 -0.55 8.25 8.25 3d7sA1 ILE 95 HA -1.01 0.02 0.40 -0.75 4.18 2.84 3d7sA1 ILE 95 HB -0.06 0.01 0.04 -0.04 1.89 1.85 3d7sA1 ILE 95 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.42 3d7sA1 ILE 95 HG13 -0.03 0.08 0.05 -0.04 1.21 1.27 3d7sA1 ILE 95 HG23 -0.06 -0.00 -0.21 -0.04 0.93 0.61 3d7sA1 ILE 95 HD13 0.12 -0.04 -0.11 -0.04 0.88 0.82 3d7sA1 SER 96 H -0.11 0.66 -0.13 -0.55 8.46 8.33 3d7sA1 SER 96 HA -0.08 -0.04 0.33 -0.75 4.49 3.95 3d7sA1 SER 96 HB2 -0.01 0.08 0.17 -0.04 3.95 4.15 3d7sA1 SER 96 HB3 -0.00 -0.14 0.11 -0.04 3.93 3.86 3d7sA1 THR 97 H -0.28 0.31 -1.00 -0.55 8.28 6.76 3d7sA1 THR 97 HA -0.02 0.10 0.69 -0.75 4.39 4.42 3d7sA1 THR 97 HB 0.05 -0.12 0.15 -0.04 4.32 4.35 3d7sA1 THR 97 HG23 -0.02 0.06 0.07 -0.04 1.22 1.29 3d7sA1 TYR 98 H -0.35 0.56 -0.04 -0.55 8.29 7.90 3d7sA1 TYR 98 HA 0.02 0.21 0.78 -0.75 4.56 4.82 3d7sA1 TYR 98 HB2 0.02 -0.06 0.17 -0.04 3.06 3.14 3d7sA1 TYR 98 HB3 0.01 0.00 0.04 -0.04 2.98 2.99 3d7sA1 TYR 98 HD2 0.02 0.01 -0.16 -0.04 7.15 6.97 3d7sA1 TYR 98 HE2 0.01 -0.07 -0.08 -0.04 6.85 6.68 3d7sA1 VAL 99 H -0.01 0.25 0.06 -0.55 8.24 7.99 3d7sA1 VAL 99 HA 0.10 0.23 1.05 -0.75 4.13 4.75 3d7sA1 VAL 99 HB 0.03 -0.05 0.08 -0.04 2.12 2.14 3d7sA1 VAL 99 HG13 0.12 -0.02 -0.26 -0.04 0.97 0.77 3d7sA1 VAL 99 HG23 -0.03 0.03 -0.10 -0.04 0.95 0.80 3d7sA1 ASP 100 H 0.04 0.68 0.36 -0.55 8.40 8.93 3d7sA1 ASP 100 HA 0.02 0.18 0.79 -0.75 4.63 4.86 3d7sA1 ASP 100 HB2 0.03 -0.03 0.17 -0.04 2.71 2.83 3d7sA1 ASP 100 HB3 0.02 0.06 0.23 -0.04 2.70 2.96 3d7sA1 ALA 101 H 0.01 0.09 -0.10 -0.55 8.40 7.85 3d7sA1 ALA 101 HA -0.00 0.17 0.39 -0.75 4.34 4.14 3d7sA1 ALA 101 HB3 -0.01 0.06 -0.05 -0.04 1.41 1.37 3d7sA1 ILE 102 H 0.00 0.80 0.24 -0.55 8.25 8.75 3d7sA1 ILE 102 HA -0.02 0.16 1.12 -0.75 4.18 4.68 3d7sA1 ILE 102 HB 0.03 0.14 0.10 -0.04 1.89 2.11 3d7sA1 ILE 102 HG12 0.02 -0.03 -0.08 -0.04 1.49 1.35 3d7sA1 ILE 102 HG13 0.01 0.02 -0.41 -0.04 1.21 0.79 3d7sA1 ILE 102 HG23 0.03 -0.06 -0.23 -0.04 0.93 0.63 3d7sA1 ILE 102 HD13 0.03 0.00 -0.12 -0.04 0.88 0.75 3d7sA1 VAL 103 H -0.10 0.73 0.26 -0.55 8.24 8.59 3d7sA1 VAL 103 HA -0.20 0.20 0.85 -0.75 4.13 4.22 3d7sA1 VAL 103 HB -0.31 0.00 0.08 -0.04 2.12 1.85 3d7sA1 VAL 103 HG13 -1.03 -0.02 -0.13 -0.04 0.97 -0.25 3d7sA1 VAL 103 HG23 -0.34 0.02 -0.22 -0.04 0.95 0.37 3d7sA1 MET 104 H -0.10 0.42 0.20 -0.55 8.47 8.44 3d7sA1 MET 104 HA -0.19 0.46 1.14 -0.75 4.52 5.17 3d7sA1 MET 104 HB2 0.30 -0.00 0.05 -0.04 2.15 2.46 3d7sA1 MET 104 HB3 0.09 0.03 -0.13 -0.04 2.03 1.98 3d7sA1 MET 104 HG2 0.00 0.03 -0.03 -0.04 2.63 2.59 3d7sA1 MET 104 HG3 0.04 -0.11 -0.31 -0.04 2.56 2.13 3d7sA1 MET 104 HE3 -0.15 -0.00 -0.30 -0.04 2.10 1.61 3d7sA1 ARG 105 H -0.36 0.58 0.43 -0.55 8.46 8.56 3d7sA1 ARG 105 HA -0.12 0.12 0.82 -0.75 4.34 4.41 3d7sA1 ARG 105 HB2 -0.56 0.06 0.07 -0.04 1.90 1.43 3d7sA1 ARG 105 HB3 -0.99 -0.06 0.09 -0.04 1.80 0.81 3d7sA1 ARG 105 HG2 -0.09 -0.19 -0.31 -0.04 1.67 1.04 3d7sA1 ARG 105 HG3 -0.09 0.24 0.08 -0.04 1.67 1.85 3d7sA1 ARG 105 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.10 3d7sA1 ARG 105 HD3 0.03 -0.00 -0.10 -0.04 3.22 3.11 3d7sA1 HIS 106 H 0.05 0.72 0.35 -0.55 8.41 8.99 3d7sA1 HIS 106 HA 0.06 0.11 0.75 -0.75 4.63 4.80 3d7sA1 HIS 106 HB2 -0.04 0.03 -0.38 -0.04 3.26 2.84 3d7sA1 HIS 106 HB3 -0.06 -0.11 0.01 -0.04 3.20 3.00 3d7sA1 HIS 106 HD2 -0.97 0.05 -0.04 -0.04 6.97 5.96 3d7sA1 HIS 106 HE1 -0.10 0.04 -0.02 -0.04 7.75 7.63 3d7sA1 PRO 107 HA 0.04 0.12 0.80 -0.51 4.44 4.89 3d7sA1 PRO 107 HB2 0.00 0.06 0.06 -0.04 2.28 2.36 3d7sA1 PRO 107 HB3 -0.02 0.07 0.06 -0.04 2.02 2.09 3d7sA1 PRO 107 HG2 -0.11 0.02 0.01 -0.04 2.03 1.91 3d7sA1 PRO 107 HG3 -0.13 0.12 -0.02 -0.04 2.03 1.96 3d7sA1 PRO 107 HD2 -1.03 0.10 0.11 -0.04 3.68 2.83 3d7sA1 PRO 107 HD3 -0.15 0.16 -0.14 -0.04 3.65 3.48 3d7sA1 GLN 108 H 0.46 0.12 -0.15 -0.55 8.47 8.35 3d7sA1 GLN 108 HA 0.05 0.22 1.01 -0.75 4.36 4.88 3d7sA1 GLN 108 HB2 0.05 -0.05 -0.02 -0.04 2.15 2.09 3d7sA1 GLN 108 HB3 0.02 0.10 -0.05 -0.04 2.02 2.04 3d7sA1 GLN 108 HG2 0.04 0.09 -0.10 -0.04 2.40 2.39 3d7sA1 GLN 108 HG3 0.10 -0.12 -0.38 -0.04 2.39 1.95 3d7sA1 GLN 108 HE21 0.06 0.03 -0.05 -0.04 6.97 6.98 3d7sA1 GLN 108 HE22 0.05 0.01 -0.07 -0.04 7.69 7.64 3d7sA1 GLU 109 H 0.01 0.18 0.07 -0.55 8.60 8.32 3d7sA1 GLU 109 HA -0.00 0.03 0.31 -0.75 4.29 3.87 3d7sA1 GLU 109 HB2 -0.01 0.06 0.13 -0.04 2.09 2.24 3d7sA1 GLU 109 HB3 -0.00 0.03 0.02 -0.04 1.99 2.00 3d7sA1 GLU 109 HG2 0.01 0.15 -0.06 -0.04 2.34 2.40 3d7sA1 GLU 109 HG3 0.02 0.03 0.08 -0.04 2.34 2.44 3d7sA1 GLY 110 H -0.03 0.03 0.26 -0.55 8.43 8.14 3d7sA1 GLY 110 HA2 -0.05 -0.03 0.34 -0.51 4.01 3.77 3d7sA1 GLY 110 HA3 -0.05 0.31 0.78 -0.51 4.01 4.53 3d7sA1 ALA 111 H -0.14 0.31 0.08 -0.55 8.40 8.11 3d7sA1 ALA 111 HA -0.28 0.13 0.39 -0.75 4.34 3.81 3d7sA1 ALA 111 HB3 -0.65 0.02 0.03 -0.04 1.41 0.77 3d7sA1 ALA 112 H -0.08 0.04 -0.06 -0.55 8.40 7.75 3d7sA1 ALA 112 HA -0.06 0.16 0.31 -0.75 4.34 4.00 3d7sA1 ALA 112 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.36 3d7sA1 ARG 113 H -0.06 -0.07 -0.34 -0.55 8.46 7.44 3d7sA1 ARG 113 HA -0.09 0.11 0.33 -0.75 4.34 3.94 3d7sA1 ARG 113 HB2 -0.04 -0.09 0.04 -0.04 1.90 1.77 3d7sA1 ARG 113 HB3 -0.05 0.05 0.08 -0.04 1.80 1.84 3d7sA1 ARG 113 HG2 -0.05 0.08 -0.19 -0.04 1.67 1.46 3d7sA1 ARG 113 HG3 -0.06 0.04 0.01 -0.04 1.67 1.62 3d7sA1 ARG 113 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 3d7sA1 ARG 113 HD3 -0.04 0.07 -0.03 -0.04 3.22 3.18 3d7sA1 LEU 114 H -0.07 0.52 -0.20 -0.55 8.37 8.07 3d7sA1 LEU 114 HA 0.00 0.05 0.35 -0.75 4.35 4.00 3d7sA1 LEU 114 HB2 -0.03 0.02 0.08 -0.04 1.64 1.67 3d7sA1 LEU 114 HB3 -0.08 0.04 0.14 -0.04 1.64 1.70 3d7sA1 LEU 114 HG 0.25 0.04 -0.04 -0.04 1.64 1.85 3d7sA1 LEU 114 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.79 3d7sA1 LEU 114 HD23 0.02 -0.02 -0.55 -0.04 0.89 0.30 3d7sA1 ALA 115 H -0.05 0.55 -0.21 -0.55 8.40 8.14 3d7sA1 ALA 115 HA 0.11 -0.01 0.27 -0.75 4.34 3.96 3d7sA1 ALA 115 HB3 -0.03 0.02 0.03 -0.04 1.41 1.39 3d7sA1 THR 116 H -0.12 0.41 -0.33 -0.55 8.28 7.69 3d7sA1 THR 116 HA -0.35 0.08 0.35 -0.75 4.39 3.72 3d7sA1 THR 116 HB -0.29 0.00 0.14 -0.04 4.32 4.13 3d7sA1 THR 116 HG23 -0.18 0.07 -0.09 -0.04 1.22 0.97 3d7sA1 GLU 117 H -0.12 0.36 -0.37 -0.55 8.60 7.92 3d7sA1 GLU 117 HA -0.20 0.10 0.56 -0.75 4.29 4.00 3d7sA1 GLU 117 HB2 -0.65 -0.04 0.12 -0.04 2.09 1.49 3d7sA1 GLU 117 HB3 -0.28 -0.05 0.14 -0.04 1.99 1.75 3d7sA1 GLU 117 HG2 -0.15 -0.03 0.04 -0.04 2.34 2.16 3d7sA1 GLU 117 HG3 -0.12 0.27 0.18 -0.04 2.34 2.62 3d7sA1 PHE 118 H 0.02 0.40 -0.55 -0.55 8.34 7.65 3d7sA1 PHE 118 HA -0.02 0.12 0.75 -0.75 4.62 4.71 3d7sA1 PHE 118 HB2 -0.05 0.06 -0.01 -0.04 3.15 3.10 3d7sA1 PHE 118 HB3 -0.03 -0.05 0.04 -0.04 3.06 2.98 3d7sA1 PHE 118 HD2 -0.04 0.12 -0.08 -0.04 7.28 7.24 3d7sA1 PHE 118 HE2 -0.04 -0.06 -0.03 -0.04 7.38 7.21 3d7sA1 PHE 118 HZ -0.03 -0.06 -0.01 -0.04 7.32 7.17 3d7sA1 SER 119 H 0.05 0.21 0.06 -0.55 8.46 8.24 3d7sA1 SER 119 HA 0.06 0.14 0.60 -0.75 4.49 4.54 3d7sA1 SER 119 HB2 0.06 -0.03 0.10 -0.04 3.95 4.04 3d7sA1 SER 119 HB3 0.06 -0.17 -0.04 -0.04 3.93 3.74 3d7sA1 GLY 120 H 0.04 -0.01 -0.37 -0.55 8.43 7.55 3d7sA1 GLY 120 HA2 0.02 -0.02 0.25 -0.51 4.01 3.76 3d7sA1 GLY 120 HA3 0.03 0.05 0.34 -0.51 4.01 3.91 3d7sA1 ASN 121 H 0.01 0.10 0.17 -0.55 8.53 8.26 3d7sA1 ASN 121 HA -0.01 0.12 0.47 -0.75 4.76 4.59 3d7sA1 ASN 121 HB2 -0.00 0.01 0.10 -0.04 2.88 2.95 3d7sA1 ASN 121 HB3 -0.03 0.05 0.19 -0.04 2.79 2.96 3d7sA1 ASN 121 HD21 0.01 -0.05 0.01 -0.04 7.03 6.96 3d7sA1 ASN 121 HD22 0.01 0.04 0.06 -0.04 7.74 7.80 3d7sA1 VAL 122 H 0.03 0.54 -0.48 -0.55 8.24 7.78 3d7sA1 VAL 122 HA -0.02 0.16 0.63 -0.75 4.13 4.16 3d7sA1 VAL 122 HB 0.03 0.03 0.17 -0.04 2.12 2.31 3d7sA1 VAL 122 HG13 0.01 -0.03 -0.26 -0.04 0.97 0.65 3d7sA1 VAL 122 HG23 0.00 0.02 0.10 -0.04 0.95 1.03 3d7sA1 PRO 123 HA -0.09 0.01 0.35 -0.51 4.44 4.20 3d7sA1 PRO 123 HB2 -0.03 -0.11 -0.02 -0.04 2.28 2.07 3d7sA1 PRO 123 HB3 -0.12 0.16 -0.05 -0.04 2.02 1.97 3d7sA1 PRO 123 HG2 -0.14 0.08 0.08 -0.04 2.03 2.01 3d7sA1 PRO 123 HG3 -0.21 0.13 0.02 -0.04 2.03 1.93 3d7sA1 PRO 123 HD2 -0.04 0.10 0.21 -0.04 3.68 3.90 3d7sA1 PRO 123 HD3 -0.08 0.40 0.42 -0.04 3.65 4.36 3d7sA1 VAL 124 H 0.61 0.16 0.20 -0.55 8.24 8.66 3d7sA1 VAL 124 HA 0.05 0.34 1.08 -0.75 4.13 4.85 3d7sA1 VAL 124 HB 0.01 -0.12 -0.06 -0.04 2.12 1.90 3d7sA1 VAL 124 HG13 0.05 0.05 -0.28 -0.04 0.97 0.75 3d7sA1 VAL 124 HG23 -0.09 -0.01 -0.03 -0.04 0.95 0.77 3d7sA1 LEU 125 H 0.00 0.66 0.30 -0.55 8.37 8.79 3d7sA1 LEU 125 HA 0.07 0.12 0.94 -0.75 4.35 4.72 3d7sA1 LEU 125 HB2 -0.03 -0.00 0.20 -0.04 1.64 1.77 3d7sA1 LEU 125 HB3 0.14 -0.02 -0.02 -0.04 1.64 1.69 3d7sA1 LEU 125 HG 0.08 -0.00 -0.10 -0.04 1.64 1.57 3d7sA1 LEU 125 HD13 0.03 -0.02 -0.46 -0.04 0.93 0.44 3d7sA1 LEU 125 HD23 0.13 0.01 -0.15 -0.04 0.89 0.84 3d7sA1 ASN 126 H 0.06 0.61 0.27 -0.55 8.53 8.92 3d7sA1 ASN 126 HA 0.02 0.09 0.54 -0.75 4.76 4.66 3d7sA1 ASN 126 HB2 0.03 -0.06 0.20 -0.04 2.88 3.01 3d7sA1 ASN 126 HB3 0.07 0.12 0.30 -0.04 2.79 3.25 3d7sA1 ASN 126 HD21 0.06 -0.10 0.14 -0.04 7.03 7.09 3d7sA1 ASN 126 HD22 0.06 0.33 0.11 -0.04 7.74 8.20 3d7sA1 ALA 127 H 0.00 0.79 0.41 -0.55 8.40 9.05 3d7sA1 ALA 127 HA 0.33 0.11 0.86 -0.75 4.34 4.88 3d7sA1 ALA 127 HB3 -0.01 -0.00 -0.03 -0.04 1.41 1.32 3d7sA1 GLY 128 H 0.18 0.03 -0.46 -0.55 8.43 7.64 3d7sA1 GLY 128 HA2 0.13 0.45 0.63 -0.51 4.01 4.71 3d7sA1 GLY 128 HA3 -0.12 0.15 0.74 -0.51 4.01 4.28 3d7sA1 ASP 129 H 0.05 0.35 0.09 -0.55 8.40 8.34 3d7sA1 ASP 129 HA 0.05 0.31 0.82 -0.75 4.63 5.05 3d7sA1 ASP 129 HB2 -0.00 0.05 0.06 -0.04 2.71 2.78 3d7sA1 ASP 129 HB3 0.00 -0.02 0.06 -0.04 2.70 2.71 3d7sA1 GLY 130 H 0.04 0.53 0.01 -0.55 8.43 8.46 3d7sA1 GLY 130 HA2 0.02 0.16 0.29 -0.51 4.01 3.98 3d7sA1 GLY 130 HA3 0.03 -0.06 0.20 -0.51 4.01 3.67 3d7sA1 SER 131 H 0.03 0.09 0.18 -0.55 8.46 8.22 3d7sA1 SER 131 HA 0.06 0.18 0.75 -0.75 4.49 4.73 3d7sA1 SER 131 HB2 0.10 0.06 0.22 -0.04 3.95 4.29 3d7sA1 SER 131 HB3 0.05 -0.01 0.12 -0.04 3.93 4.05 3d7sA1 ASN 132 H 0.04 0.48 -0.36 -0.55 8.53 8.14 3d7sA1 ASN 132 HA 0.04 0.26 0.96 -0.75 4.76 5.27 3d7sA1 ASN 132 HB2 0.01 -0.05 0.09 -0.04 2.88 2.90 3d7sA1 ASN 132 HB3 0.02 -0.03 0.32 -0.04 2.79 3.07 3d7sA1 ASN 132 HD21 -0.01 0.05 -0.01 -0.04 7.03 7.03 3d7sA1 ASN 132 HD22 -0.01 -0.14 0.02 -0.04 7.74 7.58 3d7sA1 GLN 133 H 0.05 0.05 0.21 -0.55 8.47 8.23 3d7sA1 GLN 133 HA 0.09 0.26 1.10 -0.75 4.36 5.06 3d7sA1 GLN 133 HB2 0.05 -0.04 0.19 -0.04 2.15 2.32 3d7sA1 GLN 133 HB3 0.07 0.12 0.20 -0.04 2.02 2.37 3d7sA1 GLN 133 HG2 0.03 -0.03 -0.08 -0.04 2.40 2.28 3d7sA1 GLN 133 HG3 0.03 -0.07 0.10 -0.04 2.39 2.41 3d7sA1 GLN 133 HE21 0.05 0.08 -0.02 -0.04 6.97 7.04 3d7sA1 GLN 133 HE22 0.03 0.01 -0.10 -0.04 7.69 7.58 3d7sA1 HIS 134 H 0.15 0.17 -0.01 -0.55 8.41 8.18 3d7sA1 HIS 134 HA 0.07 0.15 0.55 -0.75 4.63 4.64 3d7sA1 HIS 134 HB2 0.06 0.06 -0.14 -0.04 3.26 3.21 3d7sA1 HIS 134 HB3 0.07 -0.03 0.08 -0.04 3.20 3.27 3d7sA1 HIS 134 HD2 0.09 -0.02 0.03 -0.04 6.97 7.02 3d7sA1 HIS 134 HE1 0.14 0.10 -0.07 -0.04 7.75 7.88 3d7sA1 PRO 135 HA 0.02 -0.02 0.28 -0.51 4.44 4.21 3d7sA1 PRO 135 HB2 0.03 0.13 -0.21 -0.04 2.28 2.20 3d7sA1 PRO 135 HB3 0.04 -0.03 -0.31 -0.04 2.02 1.69 3d7sA1 PRO 135 HG2 0.07 0.18 0.03 -0.04 2.03 2.28 3d7sA1 PRO 135 HG3 0.07 0.15 -0.13 -0.04 2.03 2.08 3d7sA1 PRO 135 HD2 0.13 0.10 -0.12 -0.04 3.68 3.75 3d7sA1 PRO 135 HD3 0.08 0.13 -0.03 -0.04 3.65 3.78 3d7sA1 THR 136 H -0.15 0.21 -0.24 -0.55 8.28 7.56 3d7sA1 THR 136 HA -0.09 0.12 0.44 -0.75 4.39 4.10 3d7sA1 THR 136 HB -0.24 0.03 0.01 -0.04 4.32 4.09 3d7sA1 THR 136 HG23 -0.10 0.04 -0.05 -0.04 1.22 1.07 3d7sA1 GLN 137 H -0.54 0.29 -0.16 -0.55 8.47 7.51 3d7sA1 GLN 137 HA -0.01 0.12 0.41 -0.75 4.36 4.12 3d7sA1 GLN 137 HB2 0.10 0.00 0.11 -0.04 2.15 2.33 3d7sA1 GLN 137 HB3 0.10 -0.06 0.14 -0.04 2.02 2.15 3d7sA1 GLN 137 HG2 0.23 -0.06 0.00 -0.04 2.40 2.53 3d7sA1 GLN 137 HG3 0.18 0.01 -0.16 -0.04 2.39 2.39 3d7sA1 GLN 137 HE21 0.15 0.15 0.03 -0.04 6.97 7.26 3d7sA1 GLN 137 HE22 0.22 -0.06 -0.04 -0.04 7.69 7.77 3d7sA1 THR 138 H 0.01 0.18 -0.05 -0.55 8.28 7.87 3d7sA1 THR 138 HA 0.05 0.04 0.29 -0.75 4.39 4.01 3d7sA1 THR 138 HB 0.04 0.07 -0.02 -0.04 4.32 4.36 3d7sA1 THR 138 HG23 0.05 0.02 -0.16 -0.04 1.22 1.09 3d7sA1 LEU 139 H 0.00 0.45 -0.38 -0.55 8.37 7.90 3d7sA1 LEU 139 HA 0.06 0.05 0.54 -0.75 4.35 4.25 3d7sA1 LEU 139 HB2 -0.01 0.03 0.09 -0.04 1.64 1.71 3d7sA1 LEU 139 HB3 0.02 -0.02 -0.10 -0.04 1.64 1.51 3d7sA1 LEU 139 HG 0.03 -0.04 -0.02 -0.04 1.64 1.56 3d7sA1 LEU 139 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.65 3d7sA1 LEU 139 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.84 3d7sA1 LEU 140 H 0.01 0.81 0.08 -0.55 8.37 8.72 3d7sA1 LEU 140 HA 0.10 -0.03 0.43 -0.75 4.35 4.09 3d7sA1 LEU 140 HB2 0.05 -0.12 0.14 -0.04 1.64 1.67 3d7sA1 LEU 140 HB3 -0.02 0.10 0.24 -0.04 1.64 1.91 3d7sA1 LEU 140 HG 0.07 0.14 0.11 -0.04 1.64 1.92 3d7sA1 LEU 140 HD13 0.12 -0.02 -0.24 -0.04 0.93 0.75 3d7sA1 LEU 140 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.82 3d7sA1 ASP 141 H 0.10 0.55 -0.37 -0.55 8.40 8.13 3d7sA1 ASP 141 HA 0.19 0.01 0.38 -0.75 4.63 4.45 3d7sA1 ASP 141 HB2 0.06 0.10 0.11 -0.04 2.71 2.94 3d7sA1 ASP 141 HB3 0.06 -0.03 -0.10 -0.04 2.70 2.59 3d7sA1 LEU 142 H 0.07 0.48 0.02 -0.55 8.37 8.39 3d7sA1 LEU 142 HA 0.00 -0.01 0.36 -0.75 4.35 3.95 3d7sA1 LEU 142 HB2 0.10 0.12 0.19 -0.04 1.64 2.00 3d7sA1 LEU 142 HB3 0.04 -0.01 -0.07 -0.04 1.64 1.55 3d7sA1 LEU 142 HG 0.05 0.30 0.16 -0.04 1.64 2.10 3d7sA1 LEU 142 HD13 0.10 -0.03 -0.04 -0.04 0.93 0.92 3d7sA1 LEU 142 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.79 3d7sA1 PHE 143 H 0.23 0.53 -0.17 -0.55 8.34 8.38 3d7sA1 PHE 143 HA 0.03 -0.01 0.25 -0.75 4.62 4.14 3d7sA1 PHE 143 HB2 0.06 -0.02 0.02 -0.04 3.15 3.18 3d7sA1 PHE 143 HB3 0.08 0.07 0.05 -0.04 3.06 3.22 3d7sA1 PHE 143 HD2 0.10 -0.03 -0.09 -0.04 7.28 7.22 3d7sA1 PHE 143 HE2 0.07 0.02 -0.08 -0.04 7.38 7.35 3d7sA1 PHE 143 HZ -0.10 0.04 -0.13 -0.04 7.32 7.09 3d7sA1 THR 144 H 0.25 0.43 -0.28 -0.55 8.28 8.13 3d7sA1 THR 144 HA 0.08 -0.01 0.31 -0.75 4.39 4.02 3d7sA1 THR 144 HB 0.21 0.21 0.21 -0.04 4.32 4.91 3d7sA1 THR 144 HG23 0.45 -0.04 -0.15 -0.04 1.22 1.45 3d7sA1 ILE 145 H 0.05 0.56 -0.07 -0.55 8.25 8.24 3d7sA1 ILE 145 HA -0.04 -0.01 0.38 -0.75 4.18 3.76 3d7sA1 ILE 145 HB -0.05 0.13 0.18 -0.04 1.89 2.10 3d7sA1 ILE 145 HG12 0.01 -0.05 -0.06 -0.04 1.49 1.35 3d7sA1 ILE 145 HG13 0.04 0.15 -0.09 -0.04 1.21 1.28 3d7sA1 ILE 145 HG23 -0.10 -0.00 -0.23 -0.04 0.93 0.56 3d7sA1 ILE 145 HD13 -0.04 -0.04 -0.11 -0.04 0.88 0.64 3d7sA1 GLN 146 H -0.08 0.73 -0.02 -0.55 8.47 8.55 3d7sA1 GLN 146 HA -0.12 0.01 0.18 -0.75 4.36 3.68 3d7sA1 GLN 146 HB2 -0.07 -0.09 -0.11 -0.04 2.15 1.85 3d7sA1 GLN 146 HB3 -0.14 0.21 0.02 -0.04 2.02 2.07 3d7sA1 GLN 146 HG2 -0.01 -0.06 -0.15 -0.04 2.40 2.13 3d7sA1 GLN 146 HG3 -0.11 0.04 -0.29 -0.04 2.39 1.99 3d7sA1 GLN 146 HE21 -0.01 -0.05 -0.11 -0.04 6.97 6.76 3d7sA1 GLN 146 HE22 0.02 -0.02 -0.11 -0.04 7.69 7.54 3d7sA1 GLU 147 H -0.22 0.45 -0.61 -0.55 8.60 7.68 3d7sA1 GLU 147 HA -0.20 0.10 0.72 -0.75 4.29 4.16 3d7sA1 GLU 147 HB2 -0.47 0.12 0.06 -0.04 2.09 1.76 3d7sA1 GLU 147 HB3 -0.11 -0.00 -0.02 -0.04 1.99 1.81 3d7sA1 GLU 147 HG2 -0.17 -0.01 0.06 -0.04 2.34 2.18 3d7sA1 GLU 147 HG3 -0.50 -0.04 -0.06 -0.04 2.34 1.70 3d7sA1 THR 148 H -0.18 0.48 0.11 -0.55 8.28 8.15 3d7sA1 THR 148 HA -0.28 0.13 0.80 -0.75 4.39 4.29 3d7sA1 THR 148 HB -0.53 0.08 0.13 -0.04 4.32 3.96 3d7sA1 THR 148 HG23 -0.96 -0.01 -0.01 -0.04 1.22 0.20 3d7sA1 GLN 149 H -0.15 0.44 -0.05 -0.55 8.47 8.16 3d7sA1 GLN 149 HA -0.13 0.23 1.01 -0.75 4.36 4.72 3d7sA1 GLN 149 HB2 -0.12 0.14 0.02 -0.04 2.15 2.15 3d7sA1 GLN 149 HB3 -0.11 -0.08 0.06 -0.04 2.02 1.84 3d7sA1 GLN 149 HG2 -0.12 0.01 -0.10 -0.04 2.40 2.15 3d7sA1 GLN 149 HG3 -0.10 -0.14 -0.10 -0.04 2.39 2.01 3d7sA1 GLN 149 HE21 -0.14 0.44 -0.15 -0.04 6.97 7.07 3d7sA1 GLN 149 HE22 -0.15 -0.16 -0.16 -0.04 7.69 7.19 3d7sA1 GLY 150 H -0.12 0.28 -0.20 -0.55 8.43 7.84 3d7sA1 GLY 150 HA2 -0.08 0.09 0.37 -0.51 4.01 3.87 3d7sA1 GLY 150 HA3 -0.07 0.06 0.54 -0.51 4.01 4.03 3d7sA1 ARG 151 H -0.10 0.18 -0.56 -0.55 8.46 7.43 3d7sA1 ARG 151 HA -0.07 0.11 0.56 -0.75 4.34 4.19 3d7sA1 ARG 151 HB2 -0.05 -0.11 0.09 -0.04 1.90 1.80 3d7sA1 ARG 151 HB3 -0.05 0.08 -0.26 -0.04 1.80 1.53 3d7sA1 ARG 151 HG2 -0.09 0.08 -0.10 -0.04 1.67 1.52 3d7sA1 ARG 151 HG3 -0.10 -0.17 -0.32 -0.04 1.67 1.04 3d7sA1 ARG 151 HD2 -0.06 -0.06 -0.08 -0.04 3.22 2.98 3d7sA1 ARG 151 HD3 -0.05 -0.10 -0.05 -0.04 3.22 2.98 3d7sA1 LEU 152 H -0.12 0.15 -0.02 -0.55 8.37 7.84 3d7sA1 LEU 152 HA -0.24 0.19 0.71 -0.75 4.35 4.26 3d7sA1 LEU 152 HB2 -0.85 0.00 0.02 -0.04 1.64 0.77 3d7sA1 LEU 152 HB3 -0.82 -0.01 0.11 -0.04 1.64 0.88 3d7sA1 LEU 152 HG -0.20 -0.01 -0.27 -0.04 1.64 1.12 3d7sA1 LEU 152 HD13 -0.30 -0.01 -0.12 -0.04 0.93 0.45 3d7sA1 LEU 152 HD23 -0.17 0.07 -0.17 -0.04 0.89 0.58 3d7sA1 ASP 153 H -0.10 0.32 -0.15 -0.55 8.40 7.92 3d7sA1 ASP 153 HA -0.00 0.16 0.52 -0.75 4.63 4.56 3d7sA1 ASP 153 HB2 0.08 0.12 0.18 -0.04 2.71 3.05 3d7sA1 ASP 153 HB3 0.14 -0.07 -0.16 -0.04 2.70 2.57 3d7sA1 ASN 154 H -0.03 0.61 0.17 -0.55 8.53 8.74 3d7sA1 ASN 154 HA -0.10 0.47 0.55 -0.75 4.76 4.93 3d7sA1 ASN 154 HB2 -0.06 0.03 -0.24 -0.04 2.88 2.58 3d7sA1 ASN 154 HB3 -0.09 -0.02 0.21 -0.04 2.79 2.85 3d7sA1 ASN 154 HD21 -0.01 -0.05 -0.08 -0.04 7.03 6.86 3d7sA1 ASN 154 HD22 -0.01 -0.01 -0.17 -0.04 7.74 7.51 3d7sA1 LEU 155 H -0.20 0.18 0.02 -0.55 8.37 7.82 3d7sA1 LEU 155 HA -0.29 0.17 0.70 -0.75 4.35 4.17 3d7sA1 LEU 155 HB2 -0.20 -0.08 -0.29 -0.04 1.64 1.04 3d7sA1 LEU 155 HB3 -0.17 -0.04 -0.14 -0.04 1.64 1.25 3d7sA1 LEU 155 HG -0.14 0.27 -0.61 -0.04 1.64 1.12 3d7sA1 LEU 155 HD13 -0.15 0.05 -0.25 -0.04 0.93 0.54 3d7sA1 LEU 155 HD23 -0.13 0.02 0.01 -0.04 0.89 0.75 3d7sA1 HIS 156 H -0.17 0.19 0.18 -0.55 8.41 8.07 3d7sA1 HIS 156 HA -0.08 0.31 0.98 -0.75 4.63 5.09 3d7sA1 HIS 156 HB2 0.07 -0.10 0.30 -0.04 3.26 3.49 3d7sA1 HIS 156 HB3 0.60 -0.02 -0.06 -0.04 3.20 3.68 3d7sA1 HIS 156 HD2 0.01 0.34 0.13 -0.04 6.97 7.40 3d7sA1 HIS 156 HE1 0.00 -0.02 -0.08 -0.04 7.75 7.61 3d7sA1 VAL 157 H -0.18 0.74 0.32 -0.55 8.24 8.57 3d7sA1 VAL 157 HA 0.05 0.23 1.10 -0.75 4.13 4.75 3d7sA1 VAL 157 HB -0.19 -0.05 -0.03 -0.04 2.12 1.81 3d7sA1 VAL 157 HG13 0.09 0.01 -0.14 -0.04 0.97 0.89 3d7sA1 VAL 157 HG23 -0.27 0.03 -0.28 -0.04 0.95 0.39 3d7sA1 ALA 158 H 0.14 0.67 0.36 -0.55 8.40 9.02 3d7sA1 ALA 158 HA 0.25 0.35 1.03 -0.75 4.34 5.22 3d7sA1 ALA 158 HB3 0.07 -0.02 0.05 -0.04 1.41 1.46 3d7sA1 MET 159 H 0.28 0.45 0.23 -0.55 8.47 8.89 3d7sA1 MET 159 HA 0.27 0.27 0.86 -0.75 4.52 5.16 3d7sA1 MET 159 HB2 0.39 -0.07 0.04 -0.04 2.15 2.47 3d7sA1 MET 159 HB3 0.26 0.01 -0.03 -0.04 2.03 2.23 3d7sA1 MET 159 HG2 0.25 0.13 -0.20 -0.04 2.63 2.77 3d7sA1 MET 159 HG3 0.35 -0.06 -0.66 -0.04 2.56 2.15 3d7sA1 MET 159 HE3 -0.05 0.01 -0.16 -0.04 2.10 1.86 3d7sA1 VAL 160 H 0.14 0.71 0.27 -0.55 8.24 8.81 3d7sA1 VAL 160 HA 0.14 0.41 1.01 -0.75 4.13 4.94 3d7sA1 VAL 160 HB 0.04 -0.09 0.01 -0.04 2.12 2.04 3d7sA1 VAL 160 HG13 0.07 -0.00 -0.03 -0.04 0.97 0.97 3d7sA1 VAL 160 HG23 0.06 -0.00 -0.19 -0.04 0.95 0.77 3d7sA1 GLY 161 H 0.18 0.37 0.32 -0.55 8.43 8.74 3d7sA1 GLY 161 HA2 0.07 0.05 0.33 -0.51 4.01 3.96 3d7sA1 GLY 161 HA3 0.02 0.14 0.94 -0.51 4.01 4.61 3d7sA1 ASP 162 H 0.01 0.13 -0.11 -0.55 8.40 7.88 3d7sA1 ASP 162 HA 0.01 0.17 0.71 -0.75 4.63 4.77 3d7sA1 ASP 162 HB2 0.03 0.03 0.07 -0.04 2.71 2.81 3d7sA1 ASP 162 HB3 0.04 0.07 0.13 -0.04 2.70 2.89 3d7sA1 LEU 163 H -0.01 0.52 0.17 -0.55 8.37 8.50 3d7sA1 LEU 163 HA -0.05 0.11 0.81 -0.75 4.35 4.46 3d7sA1 LEU 163 HB2 -0.08 0.07 -0.31 -0.04 1.64 1.27 3d7sA1 LEU 163 HB3 -0.10 -0.04 -0.03 -0.04 1.64 1.43 3d7sA1 LEU 163 HG 0.04 0.18 -0.26 -0.04 1.64 1.57 3d7sA1 LEU 163 HD13 0.05 -0.00 -0.16 -0.04 0.93 0.78 3d7sA1 LEU 163 HD23 0.07 -0.01 -0.57 -0.04 0.89 0.33 3d7sA1 LYS 164 H -0.08 0.18 0.02 -0.55 8.42 7.98 3d7sA1 LYS 164 HA -0.11 0.14 0.55 -0.75 4.32 4.15 3d7sA1 LYS 164 HB2 -0.21 0.26 -0.12 -0.04 1.87 1.76 3d7sA1 LYS 164 HB3 -0.30 -0.12 0.09 -0.04 1.79 1.41 3d7sA1 LYS 164 HG2 -1.44 -0.05 -0.15 -0.04 1.46 -0.22 3d7sA1 LYS 164 HG3 -0.51 -0.05 0.05 -0.04 1.46 0.91 3d7sA1 LYS 164 HD2 -0.21 -0.07 -0.00 -0.04 1.69 1.37 3d7sA1 LYS 164 HD3 -0.19 0.05 0.04 -0.04 1.68 1.54 3d7sA1 LYS 164 HE2 -0.07 0.05 0.08 -0.04 2.99 3.00 3d7sA1 LYS 164 HE3 -0.15 0.01 0.06 -0.04 2.99 2.87 3d7sA1 TYR 165 H 0.00 -0.06 -0.29 -0.55 8.29 7.40 3d7sA1 TYR 165 HA 0.10 0.27 0.84 -0.75 4.56 5.01 3d7sA1 TYR 165 HB2 0.01 -0.04 -0.01 -0.04 3.06 2.97 3d7sA1 TYR 165 HB3 0.02 -0.02 0.07 -0.04 2.98 3.01 3d7sA1 TYR 165 HD2 0.03 -0.02 0.00 -0.04 7.15 7.13 3d7sA1 TYR 165 HE2 0.02 0.03 -0.00 -0.04 6.85 6.85 3d7sA1 GLY 166 H -0.07 0.04 -0.37 -0.55 8.43 7.48 3d7sA1 GLY 166 HA2 -0.03 -0.00 0.41 -0.51 4.01 3.87 3d7sA1 GLY 166 HA3 -0.15 0.12 0.35 -0.51 4.01 3.82 3d7sA1 ARG 167 H -0.00 0.22 0.32 -0.55 8.46 8.45 3d7sA1 ARG 167 HA 0.05 0.15 0.39 -0.75 4.34 4.17 3d7sA1 ARG 167 HB2 0.09 -0.03 -0.05 -0.04 1.90 1.86 3d7sA1 ARG 167 HB3 0.08 0.10 0.07 -0.04 1.80 2.01 3d7sA1 ARG 167 HG2 0.04 0.09 0.09 -0.04 1.67 1.85 3d7sA1 ARG 167 HG3 0.04 -0.12 0.23 -0.04 1.67 1.78 3d7sA1 ARG 167 HD2 0.09 -0.05 -0.00 -0.04 3.22 3.21 3d7sA1 ARG 167 HD3 0.00 0.07 -0.01 -0.04 3.22 3.25 3d7sA1 THR 168 H 0.06 0.11 -0.07 -0.55 8.28 7.83 3d7sA1 THR 168 HA 0.12 0.02 0.20 -0.75 4.39 3.97 3d7sA1 THR 168 HB 0.21 0.03 0.01 -0.04 4.32 4.52 3d7sA1 THR 168 HG23 0.17 0.00 0.05 -0.04 1.22 1.40 3d7sA1 VAL 169 H -0.06 0.10 -0.61 -0.55 8.24 7.12 3d7sA1 VAL 169 HA 0.03 0.11 0.44 -0.75 4.13 3.96 3d7sA1 VAL 169 HB -0.16 0.08 0.10 -0.04 2.12 2.10 3d7sA1 VAL 169 HG13 0.01 0.01 -0.25 -0.04 0.97 0.70 3d7sA1 VAL 169 HG23 0.17 -0.01 -0.11 -0.04 0.95 0.96 3d7sA1 HIS 170 H -0.31 0.45 -0.01 -0.55 8.41 8.00 3d7sA1 HIS 170 HA -0.12 0.03 0.34 -0.75 4.63 4.13 3d7sA1 HIS 170 HB2 0.06 0.08 0.15 -0.04 3.26 3.51 3d7sA1 HIS 170 HB3 0.08 -0.04 -0.01 -0.04 3.20 3.19 3d7sA1 HIS 170 HD2 -0.19 -0.10 0.03 -0.04 6.97 6.67 3d7sA1 HIS 170 HE1 0.03 0.06 -0.30 -0.04 7.75 7.49 3d7sA1 SER 171 H 0.14 0.38 -0.20 -0.55 8.46 8.22 3d7sA1 SER 171 HA 0.08 0.04 0.35 -0.75 4.49 4.21 3d7sA1 SER 171 HB2 0.07 -0.05 0.00 -0.04 3.95 3.94 3d7sA1 SER 171 HB3 0.10 -0.02 0.07 -0.04 3.93 4.04 3d7sA1 LEU 172 H 0.03 0.39 -0.43 -0.55 8.37 7.81 3d7sA1 LEU 172 HA 0.02 0.02 0.55 -0.75 4.35 4.19 3d7sA1 LEU 172 HB2 -0.08 -0.03 0.13 -0.04 1.64 1.62 3d7sA1 LEU 172 HB3 -0.08 0.16 0.24 -0.04 1.64 1.91 3d7sA1 LEU 172 HG -0.07 0.02 -0.27 -0.04 1.64 1.28 3d7sA1 LEU 172 HD13 -0.04 -0.02 0.04 -0.04 0.93 0.87 3d7sA1 LEU 172 HD23 -0.70 -0.01 -0.10 -0.04 0.89 0.04 3d7sA1 THR 173 H -0.01 0.59 -0.13 -0.55 8.28 8.18 3d7sA1 THR 173 HA -0.02 0.09 0.42 -0.75 4.39 4.13 3d7sA1 THR 173 HB -0.18 0.06 -0.07 -0.04 4.32 4.09 3d7sA1 THR 173 HG23 -0.70 -0.01 -0.05 -0.04 1.22 0.42 3d7sA1 GLN 174 H 0.02 0.08 -0.66 -0.55 8.47 7.37 3d7sA1 GLN 174 HA -0.00 0.11 0.52 -0.75 4.36 4.24 3d7sA1 GLN 174 HB2 0.05 0.09 0.03 -0.04 2.15 2.27 3d7sA1 GLN 174 HB3 0.06 0.08 0.14 -0.04 2.02 2.26 3d7sA1 GLN 174 HG2 0.05 -0.14 -0.07 -0.04 2.40 2.20 3d7sA1 GLN 174 HG3 0.04 0.06 -0.10 -0.04 2.39 2.35 3d7sA1 GLN 174 HE21 0.05 -0.01 -0.05 -0.04 6.97 6.92 3d7sA1 GLN 174 HE22 0.03 0.04 -0.04 -0.04 7.69 7.68 3d7sA1 ALA 175 H 0.08 0.50 -0.02 -0.55 8.40 8.41 3d7sA1 ALA 175 HA 0.13 0.08 0.36 -0.75 4.34 4.15 3d7sA1 ALA 175 HB3 0.13 0.01 0.10 -0.04 1.41 1.60 3d7sA1 LEU 176 H 0.17 0.50 -0.05 -0.55 8.37 8.44 3d7sA1 LEU 176 HA 0.26 0.08 0.31 -0.75 4.35 4.24 3d7sA1 LEU 176 HB2 0.44 0.01 -0.04 -0.04 1.64 2.01 3d7sA1 LEU 176 HB3 0.30 -0.01 -0.10 -0.04 1.64 1.79 3d7sA1 LEU 176 HG 0.09 0.09 0.07 -0.04 1.64 1.84 3d7sA1 LEU 176 HD13 0.12 -0.03 -0.14 -0.04 0.93 0.84 3d7sA1 LEU 176 HD23 -0.13 -0.00 -0.06 -0.04 0.89 0.66 3d7sA1 ALA 177 H 0.18 0.10 -1.12 -0.55 8.40 7.02 3d7sA1 ALA 177 HA 0.22 0.02 0.37 -0.75 4.34 4.19 3d7sA1 ALA 177 HB3 0.05 0.14 0.07 -0.04 1.41 1.62 3d7sA1 LYS 178 H 0.18 0.61 -0.27 -0.55 8.42 8.39 3d7sA1 LYS 178 HA -0.06 0.01 0.46 -0.75 4.32 3.97 3d7sA1 LYS 178 HB2 -0.02 0.24 0.19 -0.04 1.87 2.24 3d7sA1 LYS 178 HB3 -0.30 -0.17 0.24 -0.04 1.79 1.52 3d7sA1 LYS 178 HG2 -0.04 -0.05 0.05 -0.04 1.46 1.38 3d7sA1 LYS 178 HG3 0.03 0.09 0.06 -0.04 1.46 1.60 3d7sA1 LYS 178 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 3d7sA1 LYS 178 HD3 0.02 -0.01 0.02 -0.04 1.68 1.68 3d7sA1 LYS 178 HE2 -0.02 0.13 -0.06 -0.04 2.99 3.00 3d7sA1 LYS 178 HE3 -0.10 -0.09 0.10 -0.04 2.99 2.85 3d7sA1 PHE 179 H 0.21 0.39 -1.00 -0.55 8.34 7.39 3d7sA1 PHE 179 HA 0.02 0.07 0.91 -0.75 4.62 4.87 3d7sA1 PHE 179 HB2 0.04 0.20 0.04 -0.04 3.15 3.39 3d7sA1 PHE 179 HB3 0.01 -0.10 0.15 -0.04 3.06 3.08 3d7sA1 PHE 179 HD2 0.03 -0.06 -0.14 -0.04 7.28 7.07 3d7sA1 PHE 179 HE2 0.03 -0.08 -0.12 -0.04 7.38 7.18 3d7sA1 PHE 179 HZ 0.03 -0.08 -0.07 -0.04 7.32 7.16 3d7sA1 ASP 180 H 0.18 0.10 0.17 -0.55 8.40 8.31 3d7sA1 ASP 180 HA 0.07 0.24 0.84 -0.75 4.63 5.03 3d7sA1 ASP 180 HB2 0.05 -0.02 0.09 -0.04 2.71 2.79 3d7sA1 ASP 180 HB3 0.03 -0.00 0.09 -0.04 2.70 2.78 3d7sA1 GLY 181 H 0.03 0.22 0.22 -0.55 8.43 8.36 3d7sA1 GLY 181 HA2 -0.00 0.08 0.37 -0.51 4.01 3.95 3d7sA1 GLY 181 HA3 -0.02 0.03 0.45 -0.51 4.01 3.97 3d7sA1 ASN 182 H 0.02 0.21 -0.16 -0.55 8.53 8.05 3d7sA1 ASN 182 HA -0.19 0.05 0.97 -0.75 4.76 4.84 3d7sA1 ASN 182 HB2 0.02 0.09 -0.04 -0.04 2.88 2.91 3d7sA1 ASN 182 HB3 -0.45 -0.01 -0.16 -0.04 2.79 2.13 3d7sA1 ASN 182 HD21 -0.00 0.25 -0.15 -0.04 7.03 7.09 3d7sA1 ASN 182 HD22 0.14 0.30 -0.10 -0.04 7.74 8.03 3d7sA1 ARG 183 H -0.27 0.89 0.43 -0.55 8.46 8.95 3d7sA1 ARG 183 HA -0.13 0.21 0.88 -0.75 4.34 4.55 3d7sA1 ARG 183 HB2 0.00 -0.01 -0.01 -0.04 1.90 1.83 3d7sA1 ARG 183 HB3 0.18 0.04 0.18 -0.04 1.80 2.16 3d7sA1 ARG 183 HG2 -0.06 -0.04 -0.08 -0.04 1.67 1.45 3d7sA1 ARG 183 HG3 -0.91 -0.04 -0.29 -0.04 1.67 0.39 3d7sA1 ARG 183 HD2 -0.20 0.22 -0.01 -0.04 3.22 3.19 3d7sA1 ARG 183 HD3 -0.08 -0.03 -0.04 -0.04 3.22 3.03 3d7sA1 PHE 184 H -0.05 1.09 0.49 -0.55 8.34 9.31 3d7sA1 PHE 184 HA -0.27 0.29 1.23 -0.75 4.62 5.11 3d7sA1 PHE 184 HB2 -0.18 0.00 0.05 -0.04 3.15 2.98 3d7sA1 PHE 184 HB3 -0.85 -0.08 -0.12 -0.04 3.06 1.97 3d7sA1 PHE 184 HD2 0.04 0.02 -0.21 -0.04 7.28 7.10 3d7sA1 PHE 184 HE2 0.06 0.03 -0.23 -0.04 7.38 7.20 3d7sA1 PHE 184 HZ 0.05 -0.03 -0.24 -0.04 7.32 7.06 3d7sA1 TYR 185 H 0.09 0.78 0.35 -0.55 8.29 8.96 3d7sA1 TYR 185 HA 0.02 0.26 1.18 -0.75 4.56 5.27 3d7sA1 TYR 185 HB2 0.01 -0.10 0.12 -0.04 3.06 3.04 3d7sA1 TYR 185 HB3 0.09 -0.01 -0.03 -0.04 2.98 2.98 3d7sA1 TYR 185 HD2 -0.00 0.09 -0.19 -0.04 7.15 7.00 3d7sA1 TYR 185 HE2 -0.06 -0.06 -0.14 -0.04 6.85 6.55 3d7sA1 PHE 186 H 0.06 0.55 0.26 -0.55 8.34 8.65 3d7sA1 PHE 186 HA 0.20 0.13 0.88 -0.75 4.62 5.08 3d7sA1 PHE 186 HB2 0.14 -0.06 0.09 -0.04 3.15 3.28 3d7sA1 PHE 186 HB3 0.08 -0.01 0.00 -0.04 3.06 3.10 3d7sA1 PHE 186 HD2 0.11 -0.00 -0.13 -0.04 7.28 7.21 3d7sA1 PHE 186 HE2 -0.45 0.02 -0.15 -0.04 7.38 6.76 3d7sA1 PHE 186 HZ -0.51 0.08 -0.15 -0.04 7.32 6.70 3d7sA1 ILE 187 H 0.27 0.78 0.30 -0.55 8.25 9.04 3d7sA1 ILE 187 HA 0.20 0.14 0.97 -0.75 4.18 4.74 3d7sA1 ILE 187 HB 0.10 -0.02 0.00 -0.04 1.89 1.93 3d7sA1 ILE 187 HG12 0.21 -0.04 -0.34 -0.04 1.49 1.28 3d7sA1 ILE 187 HG13 0.16 0.07 -0.44 -0.04 1.21 0.96 3d7sA1 ILE 187 HG23 -0.08 -0.04 -0.48 -0.04 0.93 0.28 3d7sA1 ILE 187 HD13 -0.06 -0.05 -0.47 -0.04 0.88 0.26 3d7sA1 ALA 188 H 0.22 0.38 0.17 -0.55 8.40 8.62 3d7sA1 ALA 188 HA 0.43 0.09 0.70 -0.75 4.34 4.80 3d7sA1 ALA 188 HB3 0.11 0.02 -0.14 -0.04 1.41 1.37 3d7sA1 PRO 189 HA 0.00 0.08 0.55 -0.51 4.44 4.57 3d7sA1 PRO 189 HB2 -0.19 -0.07 0.01 -0.04 2.28 1.99 3d7sA1 PRO 189 HB3 -0.58 0.16 0.10 -0.04 2.02 1.65 3d7sA1 PRO 189 HG2 -0.09 -0.11 0.04 -0.04 2.03 1.83 3d7sA1 PRO 189 HG3 -0.24 0.06 0.00 -0.04 2.03 1.81 3d7sA1 PRO 189 HD2 0.02 0.29 0.22 -0.04 3.68 4.17 3d7sA1 PRO 189 HD3 -0.30 0.15 0.16 -0.04 3.65 3.62 3d7sA1 ASP 190 H 0.03 0.17 0.21 -0.55 8.40 8.26 3d7sA1 ASP 190 HA 0.02 0.09 0.36 -0.75 4.63 4.35 3d7sA1 ASP 190 HB2 0.01 -0.04 0.10 -0.04 2.71 2.74 3d7sA1 ASP 190 HB3 0.02 0.04 0.06 -0.04 2.70 2.78 3d7sA1 ALA 191 H -0.02 0.06 -0.17 -0.55 8.40 7.72 3d7sA1 ALA 191 HA -0.01 0.04 0.32 -0.75 4.34 3.94 3d7sA1 ALA 191 HB3 -0.02 0.00 0.04 -0.04 1.41 1.40 3d7sA1 LEU 192 H -0.03 0.51 -0.84 -0.55 8.37 7.46 3d7sA1 LEU 192 HA -0.08 0.22 0.96 -0.75 4.35 4.70 3d7sA1 LEU 192 HB2 -0.03 0.05 0.11 -0.04 1.64 1.74 3d7sA1 LEU 192 HB3 -0.02 -0.28 0.23 -0.04 1.64 1.53 3d7sA1 LEU 192 HG -0.01 -0.10 -0.35 -0.04 1.64 1.14 3d7sA1 LEU 192 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.88 3d7sA1 LEU 192 HD23 0.12 0.12 -0.08 -0.04 0.89 1.02 3d7sA1 ALA 193 H -0.04 0.43 -0.03 -0.55 8.40 8.21 3d7sA1 ALA 193 HA -0.02 0.02 0.26 -0.75 4.34 3.84 3d7sA1 ALA 193 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.36 3d7sA1 MET 194 H -0.14 0.07 0.03 -0.55 8.47 7.88 3d7sA1 MET 194 HA -0.25 0.14 0.25 -0.75 4.52 3.91 3d7sA1 MET 194 HB2 -0.63 -0.04 0.02 -0.04 2.15 1.47 3d7sA1 MET 194 HB3 -0.54 -0.03 0.02 -0.04 2.03 1.43 3d7sA1 MET 194 HG2 -1.25 -0.02 -0.11 -0.04 2.63 1.21 3d7sA1 MET 194 HG3 -0.66 0.16 -0.20 -0.04 2.56 1.82 3d7sA1 MET 194 HE3 -0.67 -0.01 -0.14 -0.04 2.10 1.25 3d7sA1 PRO 195 HA -0.20 0.07 0.38 -0.51 4.44 4.17 3d7sA1 PRO 195 HB2 -0.91 -0.16 -0.01 -0.04 2.28 1.16 3d7sA1 PRO 195 HB3 -0.15 0.02 0.12 -0.04 2.02 1.98 3d7sA1 PRO 195 HG2 -0.65 0.04 0.09 -0.04 2.03 1.46 3d7sA1 PRO 195 HG3 -0.17 0.16 0.18 -0.04 2.03 2.16 3d7sA1 PRO 195 HD2 -0.48 0.00 0.13 -0.04 3.68 3.29 3d7sA1 PRO 195 HD3 -0.12 0.36 0.18 -0.04 3.65 4.02 3d7sA1 GLN 196 H -0.13 0.16 0.17 -0.55 8.47 8.13 3d7sA1 GLN 196 HA -0.19 0.14 0.44 -0.75 4.36 3.99 3d7sA1 GLN 196 HB2 -0.06 0.06 0.15 -0.04 2.15 2.26 3d7sA1 GLN 196 HB3 -0.04 -0.03 0.13 -0.04 2.02 2.04 3d7sA1 GLN 196 HG2 -0.02 0.04 -0.00 -0.04 2.40 2.38 3d7sA1 GLN 196 HG3 -0.04 -0.04 -0.09 -0.04 2.39 2.18 3d7sA1 GLN 196 HE21 0.03 0.02 -0.00 -0.04 6.97 6.98 3d7sA1 GLN 196 HE22 0.00 0.01 0.00 -0.04 7.69 7.67 3d7sA1 TYR 197 H 0.03 0.10 -0.03 -0.55 8.29 7.84 3d7sA1 TYR 197 HA -0.10 0.07 0.29 -0.75 4.56 4.08 3d7sA1 TYR 197 HB2 -0.10 0.07 0.04 -0.04 3.06 3.03 3d7sA1 TYR 197 HB3 -0.11 -0.02 0.10 -0.04 2.98 2.91 3d7sA1 TYR 197 HD2 -0.16 -0.00 -0.22 -0.04 7.15 6.73 3d7sA1 TYR 197 HE2 -0.27 0.05 -0.07 -0.04 6.85 6.52 3d7sA1 ILE 198 H -0.97 0.10 -0.61 -0.55 8.25 6.22 3d7sA1 ILE 198 HA -0.40 0.08 0.36 -0.75 4.18 3.46 3d7sA1 ILE 198 HB -0.76 0.21 -0.01 -0.04 1.89 1.28 3d7sA1 ILE 198 HG12 -1.77 -0.10 -0.07 -0.04 1.49 -0.49 3d7sA1 ILE 198 HG13 -0.74 0.01 -0.03 -0.04 1.21 0.41 3d7sA1 ILE 198 HG23 -0.56 0.01 -0.28 -0.04 0.93 0.06 3d7sA1 ILE 198 HD13 -0.26 0.01 -0.10 -0.04 0.88 0.49 3d7sA1 LEU 199 H -0.49 0.36 -0.04 -0.55 8.37 7.65 3d7sA1 LEU 199 HA -0.73 0.06 0.42 -0.75 4.35 3.34 3d7sA1 LEU 199 HB2 -0.28 0.05 0.18 -0.04 1.64 1.54 3d7sA1 LEU 199 HB3 -0.45 -0.01 0.02 -0.04 1.64 1.16 3d7sA1 LEU 199 HG -0.62 0.21 0.01 -0.04 1.64 1.20 3d7sA1 LEU 199 HD13 -0.39 -0.02 -0.04 -0.04 0.93 0.44 3d7sA1 LEU 199 HD23 -1.75 -0.02 -0.08 -0.04 0.89 -1.01 3d7sA1 ASP 200 H -0.13 0.56 -0.11 -0.55 8.40 8.17 3d7sA1 ASP 200 HA 0.03 -0.01 0.33 -0.75 4.63 4.23 3d7sA1 ASP 200 HB2 -0.01 0.18 0.02 -0.04 2.71 2.86 3d7sA1 ASP 200 HB3 0.01 -0.01 -0.06 -0.04 2.70 2.61 3d7sA1 MET 201 H -0.08 0.32 -0.42 -0.55 8.47 7.74 3d7sA1 MET 201 HA 0.01 0.04 0.55 -0.75 4.52 4.36 3d7sA1 MET 201 HB2 0.01 -0.05 0.08 -0.04 2.15 2.15 3d7sA1 MET 201 HB3 -0.06 0.11 0.16 -0.04 2.03 2.20 3d7sA1 MET 201 HG2 0.01 -0.01 0.01 -0.04 2.63 2.60 3d7sA1 MET 201 HG3 0.01 -0.08 -0.02 -0.04 2.56 2.43 3d7sA1 MET 201 HE3 -0.06 -0.01 -0.02 -0.04 2.10 1.96 3d7sA1 LEU 202 H -0.11 0.40 -0.15 -0.55 8.37 7.96 3d7sA1 LEU 202 HA 0.04 0.06 0.43 -0.75 4.35 4.12 3d7sA1 LEU 202 HB2 -0.21 0.06 0.24 -0.04 1.64 1.68 3d7sA1 LEU 202 HB3 0.20 -0.01 -0.04 -0.04 1.64 1.75 3d7sA1 LEU 202 HG -0.26 0.23 -0.01 -0.04 1.64 1.56 3d7sA1 LEU 202 HD13 -0.27 -0.04 -0.14 -0.04 0.93 0.44 3d7sA1 LEU 202 HD23 -0.08 0.02 -0.06 -0.04 0.89 0.73 3d7sA1 ASP 203 H 0.13 0.53 -0.03 -0.55 8.40 8.49 3d7sA1 ASP 203 HA 0.19 0.12 0.61 -0.75 4.63 4.80 3d7sA1 ASP 203 HB2 0.13 0.03 0.11 -0.04 2.71 2.94 3d7sA1 ASP 203 HB3 0.13 -0.03 0.04 -0.04 2.70 2.79 3d7sA1 GLU 204 H 0.06 0.50 -0.10 -0.55 8.60 8.52 3d7sA1 GLU 204 HA 0.04 0.01 0.44 -0.75 4.29 4.03 3d7sA1 GLU 204 HB2 0.03 0.08 0.19 -0.04 2.09 2.36 3d7sA1 GLU 204 HB3 0.03 0.06 0.08 -0.04 1.99 2.12 3d7sA1 GLU 204 HG2 0.02 -0.04 0.07 -0.04 2.34 2.35 3d7sA1 GLU 204 HG3 0.02 0.01 0.20 -0.04 2.34 2.53 3d7sA1 LYS 205 H 0.07 0.06 -1.18 -0.55 8.42 6.81 3d7sA1 LYS 205 HA 0.04 0.11 0.75 -0.75 4.32 4.47 3d7sA1 LYS 205 HB2 0.06 0.16 0.08 -0.04 1.87 2.13 3d7sA1 LYS 205 HB3 0.06 -0.02 0.16 -0.04 1.79 1.95 3d7sA1 LYS 205 HG2 0.03 -0.05 0.07 -0.04 1.46 1.46 3d7sA1 LYS 205 HG3 0.03 -0.01 -0.22 -0.04 1.46 1.22 3d7sA1 LYS 205 HD2 0.03 0.04 -0.05 -0.04 1.69 1.68 3d7sA1 LYS 205 HD3 0.04 0.09 0.01 -0.04 1.68 1.78 3d7sA1 LYS 205 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 3d7sA1 LYS 205 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.86 3d7sA1 GLY 206 H 0.07 0.51 0.09 -0.55 8.43 8.56 3d7sA1 GLY 206 HA2 0.06 -0.00 0.39 -0.51 4.01 3.94 3d7sA1 GLY 206 HA3 0.05 0.02 0.52 -0.51 4.01 4.09 3d7sA1 ILE 207 H 0.13 0.46 -0.00 -0.55 8.25 8.29 3d7sA1 ILE 207 HA 0.13 0.07 0.58 -0.75 4.18 4.20 3d7sA1 ILE 207 HB 0.23 -0.07 0.09 -0.04 1.89 2.09 3d7sA1 ILE 207 HG12 0.12 0.01 0.02 -0.04 1.49 1.59 3d7sA1 ILE 207 HG13 0.16 -0.02 0.07 -0.04 1.21 1.37 3d7sA1 ILE 207 HG23 0.37 0.00 -0.05 -0.04 0.93 1.21 3d7sA1 ILE 207 HD13 0.11 0.01 -0.03 -0.04 0.88 0.93 3d7sA1 ALA 208 H 0.12 0.27 0.26 -0.55 8.40 8.50 3d7sA1 ALA 208 HA 0.01 0.16 0.90 -0.75 4.34 4.66 3d7sA1 ALA 208 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 3d7sA1 TRP 209 H -0.36 0.27 0.28 -0.55 7.97 7.62 3d7sA1 TRP 209 HA -0.21 0.44 1.12 -0.75 4.62 5.23 3d7sA1 TRP 209 HB2 -0.32 -0.05 -0.01 -0.04 3.23 2.80 3d7sA1 TRP 209 HB3 -0.02 0.01 -0.15 -0.04 3.23 3.03 3d7sA1 TRP 209 HD1 0.07 0.21 -0.12 -0.04 7.22 7.33 3d7sA1 TRP 209 HE1 0.04 0.02 -0.01 -0.04 10.20 10.20 3d7sA1 TRP 209 HE3 0.20 0.00 -0.39 -0.04 7.59 7.35 3d7sA1 TRP 209 HZ2 0.02 -0.01 -0.03 -0.04 7.44 7.39 3d7sA1 TRP 209 HZ3 0.09 -0.05 -0.07 -0.04 7.13 7.06 3d7sA1 TRP 209 HH2 0.03 -0.02 -0.02 -0.04 7.19 7.13 3d7sA1 SER 210 H 0.05 0.63 0.48 -0.55 8.46 9.08 3d7sA1 SER 210 HA -0.17 0.10 0.84 -0.75 4.49 4.50 3d7sA1 SER 210 HB2 -0.02 0.02 0.06 -0.04 3.95 3.96 3d7sA1 SER 210 HB3 -0.04 0.04 -0.15 -0.04 3.93 3.74 3d7sA1 LEU 211 H -0.08 0.15 0.21 -0.55 8.37 8.11 3d7sA1 LEU 211 HA 0.16 0.34 1.05 -0.75 4.35 5.14 3d7sA1 LEU 211 HB2 0.05 -0.03 0.06 -0.04 1.64 1.68 3d7sA1 LEU 211 HB3 0.15 0.03 0.12 -0.04 1.64 1.90 3d7sA1 LEU 211 HG 0.45 -0.03 0.02 -0.04 1.64 2.04 3d7sA1 LEU 211 HD13 0.32 -0.00 -0.01 -0.04 0.93 1.20 3d7sA1 LEU 211 HD23 0.67 0.01 -0.30 -0.04 0.89 1.23 3d7sA1 HIS 212 H 0.13 0.59 0.45 -0.55 8.41 9.04 3d7sA1 HIS 212 HA 0.05 0.15 0.76 -0.75 4.63 4.85 3d7sA1 HIS 212 HB2 0.03 0.01 -0.14 -0.04 3.26 3.12 3d7sA1 HIS 212 HB3 -0.01 -0.18 0.13 -0.04 3.20 3.10 3d7sA1 HIS 212 HD2 0.14 0.05 -0.40 -0.04 6.97 6.72 3d7sA1 HIS 212 HE1 0.03 0.01 -0.12 -0.04 7.75 7.63 3d7sA1 SER 213 H 0.10 0.04 0.22 -0.55 8.46 8.27 3d7sA1 SER 213 HA 0.09 0.22 0.85 -0.75 4.49 4.89 3d7sA1 SER 213 HB2 0.08 0.02 0.08 -0.04 3.95 4.09 3d7sA1 SER 213 HB3 0.07 0.03 0.04 -0.04 3.93 4.03 3d7sA1 SER 214 H -0.01 0.01 0.16 -0.55 8.46 8.07 3d7sA1 SER 214 HA -0.34 0.40 1.01 -0.75 4.49 4.80 3d7sA1 SER 214 HB2 -0.11 -0.09 0.06 -0.04 3.95 3.77 3d7sA1 SER 214 HB3 -0.12 0.13 -0.03 -0.04 3.93 3.86 3d7sA1 ILE 215 H -0.20 0.30 0.06 -0.55 8.25 7.85 3d7sA1 ILE 215 HA -0.10 0.09 0.27 -0.75 4.18 3.69 3d7sA1 ILE 215 HB -0.08 -0.05 0.03 -0.04 1.89 1.75 3d7sA1 ILE 215 HG12 -0.08 0.05 -0.12 -0.04 1.49 1.30 3d7sA1 ILE 215 HG13 -0.18 0.06 -0.04 -0.04 1.21 1.01 3d7sA1 ILE 215 HG23 -0.07 0.02 -0.15 -0.04 0.93 0.69 3d7sA1 ILE 215 HD13 -0.04 -0.01 -0.26 -0.04 0.88 0.53 3d7sA1 GLU 216 H -0.09 0.05 -0.20 -0.55 8.60 7.82 3d7sA1 GLU 216 HA -0.09 0.09 0.29 -0.75 4.29 3.84 3d7sA1 GLU 216 HB2 -0.04 0.08 -0.04 -0.04 2.09 2.04 3d7sA1 GLU 216 HB3 -0.04 0.01 0.07 -0.04 1.99 2.00 3d7sA1 GLU 216 HG2 -0.07 -0.10 -0.03 -0.04 2.34 2.10 3d7sA1 GLU 216 HG3 -0.07 -0.18 -0.02 -0.04 2.34 2.04 3d7sA1 GLU 217 H -0.10 0.10 -0.29 -0.55 8.60 7.77 3d7sA1 GLU 217 HA -0.11 0.02 0.31 -0.75 4.29 3.76 3d7sA1 GLU 217 HB2 -0.19 0.09 0.11 -0.04 2.09 2.07 3d7sA1 GLU 217 HB3 -0.13 0.04 -0.01 -0.04 1.99 1.86 3d7sA1 GLU 217 HG2 -0.02 0.04 0.08 -0.04 2.34 2.40 3d7sA1 GLU 217 HG3 -0.04 -0.08 0.13 -0.04 2.34 2.31 3d7sA1 VAL 218 H -0.32 0.25 -0.17 -0.55 8.24 7.46 3d7sA1 VAL 218 HA -0.42 0.18 0.84 -0.75 4.13 3.98 3d7sA1 VAL 218 HB -0.99 0.00 0.00 -0.04 2.12 1.09 3d7sA1 VAL 218 HG13 -0.87 -0.01 -0.17 -0.04 0.97 -0.12 3d7sA1 VAL 218 HG23 -0.31 0.02 -0.19 -0.04 0.95 0.43 3d7sA1 MET 219 H -0.22 0.42 -0.15 -0.55 8.47 7.98 3d7sA1 MET 219 HA -0.19 -0.03 0.24 -0.75 4.52 3.79 3d7sA1 MET 219 HB2 -0.13 -0.08 -0.11 -0.04 2.15 1.79 3d7sA1 MET 219 HB3 -0.16 0.13 0.07 -0.04 2.03 2.03 3d7sA1 MET 219 HG2 -0.14 -0.04 -0.15 -0.04 2.63 2.26 3d7sA1 MET 219 HG3 -0.19 0.05 -0.47 -0.04 2.56 1.91 3d7sA1 MET 219 HE3 -0.09 -0.04 -0.08 -0.04 2.10 1.85 3d7sA1 ALA 220 H -0.21 0.11 -0.51 -0.55 8.40 7.25 3d7sA1 ALA 220 HA -0.16 0.17 0.36 -0.75 4.34 3.95 3d7sA1 ALA 220 HB3 -0.15 -0.02 0.02 -0.04 1.41 1.23 3d7sA1 GLU 221 H -0.26 0.20 -0.05 -0.55 8.60 7.95 3d7sA1 GLU 221 HA -0.08 0.25 0.90 -0.75 4.29 4.61 3d7sA1 GLU 221 HB2 -0.37 -0.01 -0.01 -0.04 2.09 1.67 3d7sA1 GLU 221 HB3 -0.10 0.01 0.11 -0.04 1.99 1.97 3d7sA1 GLU 221 HG2 -0.15 -0.00 -0.02 -0.04 2.34 2.12 3d7sA1 GLU 221 HG3 -0.13 -0.00 -0.14 -0.04 2.34 2.03 3d7sA1 VAL 222 H -0.18 0.26 -0.25 -0.55 8.24 7.52 3d7sA1 VAL 222 HA 0.06 0.01 0.43 -0.75 4.13 3.87 3d7sA1 VAL 222 HB -0.04 0.03 -0.25 -0.04 2.12 1.82 3d7sA1 VAL 222 HG13 -0.29 0.04 -0.22 -0.04 0.97 0.45 3d7sA1 VAL 222 HG23 -0.14 0.03 -0.09 -0.04 0.95 0.71 3d7sA1 ASP 223 H 0.06 0.33 0.36 -0.55 8.40 8.60 3d7sA1 ASP 223 HA -0.03 0.09 0.60 -0.75 4.63 4.54 3d7sA1 ASP 223 HB2 -0.05 0.00 0.11 -0.04 2.71 2.73 3d7sA1 ASP 223 HB3 -0.06 0.07 0.07 -0.04 2.70 2.74 3d7sA1 ILE 224 H 0.02 0.35 0.26 -0.55 8.25 8.33 3d7sA1 ILE 224 HA 0.01 0.28 1.08 -0.75 4.18 4.80 3d7sA1 ILE 224 HB 0.01 -0.06 0.07 -0.04 1.89 1.87 3d7sA1 ILE 224 HG12 -0.05 -0.04 -0.27 -0.04 1.49 1.09 3d7sA1 ILE 224 HG13 -0.02 -0.04 -0.09 -0.04 1.21 1.01 3d7sA1 ILE 224 HG23 0.11 -0.01 -0.26 -0.04 0.93 0.72 3d7sA1 ILE 224 HD13 -0.05 0.13 0.02 -0.04 0.88 0.94 3d7sA1 LEU 225 H 0.07 0.73 0.29 -0.55 8.37 8.91 3d7sA1 LEU 225 HA 0.09 0.08 0.87 -0.75 4.35 4.64 3d7sA1 LEU 225 HB2 -0.00 0.07 -0.14 -0.04 1.64 1.53 3d7sA1 LEU 225 HB3 0.05 -0.01 0.08 -0.04 1.64 1.72 3d7sA1 LEU 225 HG 0.05 -0.08 -0.25 -0.04 1.64 1.33 3d7sA1 LEU 225 HD13 0.03 -0.01 -0.13 -0.04 0.93 0.78 3d7sA1 LEU 225 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.70 3d7sA1 TYR 226 H 0.23 0.58 0.13 -0.55 8.29 8.67 3d7sA1 TYR 226 HA 0.08 0.17 1.12 -0.75 4.56 5.18 3d7sA1 TYR 226 HB2 0.10 0.04 -0.06 -0.04 3.06 3.10 3d7sA1 TYR 226 HB3 0.10 -0.07 0.25 -0.04 2.98 3.22 3d7sA1 TYR 226 HD2 0.08 -0.02 -0.14 -0.04 7.15 7.02 3d7sA1 TYR 226 HE2 0.07 -0.07 -0.20 -0.04 6.85 6.61 3d7sA1 MET 227 H -0.12 0.64 0.27 -0.55 8.47 8.71 3d7sA1 MET 227 HA -0.08 0.07 0.70 -0.75 4.52 4.45 3d7sA1 MET 227 HB2 -0.08 0.10 0.08 -0.04 2.15 2.22 3d7sA1 MET 227 HB3 -0.13 -0.05 -0.05 -0.04 2.03 1.76 3d7sA1 MET 227 HG2 0.04 0.01 -0.14 -0.04 2.63 2.51 3d7sA1 MET 227 HG3 0.06 -0.04 -0.10 -0.04 2.56 2.44 3d7sA1 MET 227 HE3 0.03 -0.02 -0.07 -0.04 2.10 2.00 3d7sA1 THR 228 H -0.18 0.38 0.29 -0.55 8.28 8.22 3d7sA1 THR 228 HA -0.60 0.04 0.66 -0.75 4.39 3.74 3d7sA1 THR 228 HB -0.09 -0.07 0.16 -0.04 4.32 4.27 3d7sA1 THR 228 HG23 -0.10 0.03 -0.34 -0.04 1.22 0.77 3d7sA1 ARG 229 H -0.04 0.21 0.22 -0.55 8.46 8.30 3d7sA1 ARG 229 HA 0.02 0.29 1.22 -0.75 4.34 5.11 3d7sA1 ARG 229 HB2 0.13 -0.05 0.04 -0.04 1.90 1.99 3d7sA1 ARG 229 HB3 0.09 0.06 0.02 -0.04 1.80 1.93 3d7sA1 ARG 229 HG2 0.11 0.08 -0.10 -0.04 1.67 1.72 3d7sA1 ARG 229 HG3 0.10 -0.17 0.12 -0.04 1.67 1.68 3d7sA1 ARG 229 HD2 0.07 -0.03 -0.02 -0.04 3.22 3.21 3d7sA1 ARG 229 HD3 0.08 0.02 -0.20 -0.04 3.22 3.09 3d7sA1 VAL 230 H 0.04 0.24 0.13 -0.55 8.24 8.10 3d7sA1 VAL 230 HA 0.04 0.13 0.84 -0.75 4.13 4.39 3d7sA1 VAL 230 HB -0.16 0.02 0.13 -0.04 2.12 2.07 3d7sA1 VAL 230 HG13 -0.01 0.05 -0.15 -0.04 0.97 0.82 3d7sA1 VAL 230 HG23 -0.06 -0.00 -0.10 -0.04 0.95 0.75 3d7sA1 GLN 231 H 0.07 0.17 0.05 -0.55 8.47 8.22 3d7sA1 GLN 231 HA 0.12 0.04 0.43 -0.75 4.36 4.19 3d7sA1 GLN 231 HB2 0.04 0.05 0.11 -0.04 2.15 2.31 3d7sA1 GLN 231 HB3 0.03 -0.06 -0.02 -0.04 2.02 1.93 3d7sA1 GLN 231 HG2 0.05 -0.00 -0.02 -0.04 2.40 2.38 3d7sA1 GLN 231 HG3 0.02 0.06 0.01 -0.04 2.39 2.45 3d7sA1 GLN 231 HE21 -0.00 0.03 0.02 -0.04 6.97 6.98 3d7sA1 GLN 231 HE22 0.01 0.04 0.01 -0.04 7.69 7.70 3d7sA1 LYS 232 H 0.02 0.12 0.18 -0.55 8.42 8.19 3d7sA1 LYS 232 HA 0.04 0.13 0.38 -0.75 4.32 4.11 3d7sA1 LYS 232 HB2 -0.08 -0.09 0.15 -0.04 1.87 1.81 3d7sA1 LYS 232 HB3 -0.15 0.07 0.03 -0.04 1.79 1.70 3d7sA1 LYS 232 HG2 -0.72 0.06 0.10 -0.04 1.46 0.86 3d7sA1 LYS 232 HG3 -0.25 -0.06 0.16 -0.04 1.46 1.26 3d7sA1 LYS 232 HD2 -0.17 0.02 0.05 -0.04 1.69 1.55 3d7sA1 LYS 232 HD3 -0.22 0.03 0.05 -0.04 1.68 1.50 3d7sA1 LYS 232 HE2 -0.08 -0.03 0.05 -0.04 2.99 2.89 3d7sA1 LYS 232 HE3 -0.08 0.04 0.03 -0.04 2.99 2.94 3d7sA1 GLU 233 H 0.01 0.05 -0.18 -0.55 8.60 7.93 3d7sA1 GLU 233 HA 0.01 0.07 0.28 -0.75 4.29 3.90 3d7sA1 GLU 233 HB2 -0.02 0.05 -0.08 -0.04 2.09 2.01 3d7sA1 GLU 233 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 3d7sA1 GLU 233 HG2 -0.01 0.01 0.02 -0.04 2.34 2.33 3d7sA1 GLU 233 HG3 0.01 -0.16 -0.15 -0.04 2.34 2.00 3d7sA1 ARG 234 H 0.08 0.61 -0.79 -0.55 8.46 7.80 3d7sA1 ARG 234 HA -0.01 0.07 0.58 -0.75 4.34 4.23 3d7sA1 ARG 234 HB2 0.07 0.34 -0.00 -0.04 1.90 2.27 3d7sA1 ARG 234 HB3 0.07 -0.06 0.06 -0.04 1.80 1.83 3d7sA1 ARG 234 HG2 -0.04 -0.02 -0.08 -0.04 1.67 1.49 3d7sA1 ARG 234 HG3 0.03 -0.13 0.03 -0.04 1.67 1.56 3d7sA1 ARG 234 HD2 0.13 -0.08 0.01 -0.04 3.22 3.23 3d7sA1 ARG 234 HD3 0.17 0.03 0.05 -0.04 3.22 3.42 3d7sA1 LEU 235 H 0.07 0.50 -0.20 -0.55 8.37 8.21 3d7sA1 LEU 235 HA 0.04 -0.01 0.43 -0.75 4.35 4.06 3d7sA1 LEU 235 HB2 0.08 -0.09 -0.11 -0.04 1.64 1.48 3d7sA1 LEU 235 HB3 0.02 0.00 0.10 -0.04 1.64 1.72 3d7sA1 LEU 235 HG 0.03 0.16 -0.84 -0.04 1.64 0.95 3d7sA1 LEU 235 HD13 0.30 0.03 -0.11 -0.04 0.93 1.11 3d7sA1 LEU 235 HD23 -0.16 -0.03 -0.16 -0.04 0.89 0.50 3d7sA1 ASP 236 H 0.03 0.12 0.12 -0.55 8.40 8.13 3d7sA1 ASP 236 HA 0.02 0.15 0.42 -0.75 4.63 4.46 3d7sA1 ASP 236 HB2 0.02 0.13 0.18 -0.04 2.71 3.01 3d7sA1 ASP 236 HB3 0.03 -0.19 0.16 -0.04 2.70 2.66 3d7sA1 PRO 237 HA -0.03 0.12 0.45 -0.51 4.44 4.47 3d7sA1 PRO 237 HB2 -0.03 0.05 0.02 -0.04 2.28 2.28 3d7sA1 PRO 237 HB3 -0.04 0.04 0.14 -0.04 2.02 2.13 3d7sA1 PRO 237 HG2 0.00 -0.05 0.09 -0.04 2.03 2.03 3d7sA1 PRO 237 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 3d7sA1 PRO 237 HD2 0.01 0.05 0.25 -0.04 3.68 3.94 3d7sA1 PRO 237 HD3 -0.00 0.18 0.19 -0.04 3.65 3.98 3d7sA1 SER 238 H 0.02 0.05 -0.32 -0.55 8.46 7.66 3d7sA1 SER 238 HA 0.03 0.15 0.59 -0.75 4.49 4.51 3d7sA1 SER 238 HB2 0.02 -0.02 0.01 -0.04 3.95 3.92 3d7sA1 SER 238 HB3 0.02 0.05 0.01 -0.04 3.93 3.97 3d7sA1 GLU 239 H 0.04 -0.01 -0.20 -0.55 8.60 7.88 3d7sA1 GLU 239 HA 0.02 0.05 0.37 -0.75 4.29 3.98 3d7sA1 GLU 239 HB2 0.02 0.00 0.11 -0.04 2.09 2.18 3d7sA1 GLU 239 HB3 0.04 0.03 0.11 -0.04 1.99 2.13 3d7sA1 GLU 239 HG2 0.01 0.09 -0.31 -0.04 2.34 2.09 3d7sA1 GLU 239 HG3 -0.01 -0.02 -0.11 -0.04 2.34 2.16 3d7sA1 TYR 240 H 0.16 0.54 -0.32 -0.55 8.29 8.11 3d7sA1 TYR 240 HA -0.05 -0.02 0.17 -0.75 4.56 3.91 3d7sA1 TYR 240 HB2 -0.02 0.18 -0.02 -0.04 3.06 3.15 3d7sA1 TYR 240 HB3 -0.01 0.11 0.02 -0.04 2.98 3.06 3d7sA1 TYR 240 HD2 -0.01 0.11 -0.32 -0.04 7.15 6.88 3d7sA1 TYR 240 HE2 -0.00 0.13 -0.13 -0.04 6.85 6.80 3d7sA1 ALA 241 H 0.19 0.26 -0.25 -0.55 8.40 8.06 3d7sA1 ALA 241 HA 0.19 0.01 0.36 -0.75 4.34 4.14 3d7sA1 ALA 241 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 3d7sA1 ASN 242 H 0.05 0.47 -0.09 -0.55 8.53 8.42 3d7sA1 ASN 242 HA 0.03 -0.02 0.38 -0.75 4.76 4.40 3d7sA1 ASN 242 HB2 0.02 0.27 0.25 -0.04 2.88 3.38 3d7sA1 ASN 242 HB3 0.01 -0.06 0.04 -0.04 2.79 2.74 3d7sA1 ASN 242 HD21 0.02 -0.05 -0.02 -0.04 7.03 6.94 3d7sA1 ASN 242 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.67 3d7sA1 VAL 243 H -0.04 0.39 -0.03 -0.55 8.24 8.02 3d7sA1 VAL 243 HA 0.01 0.11 0.64 -0.75 4.13 4.13 3d7sA1 VAL 243 HB -0.21 -0.06 0.19 -0.04 2.12 2.01 3d7sA1 VAL 243 HG13 -0.03 -0.01 0.03 -0.04 0.97 0.92 3d7sA1 VAL 243 HG23 -0.26 0.03 -0.17 -0.04 0.95 0.51 3d7sA1 LYS 244 H -0.03 0.47 -0.62 -0.55 8.42 7.69 3d7sA1 LYS 244 HA -0.22 -0.07 0.43 -0.75 4.32 3.71 3d7sA1 LYS 244 HB2 0.01 0.10 0.02 -0.04 1.87 1.95 3d7sA1 LYS 244 HB3 0.09 0.17 0.16 -0.04 1.79 2.17 3d7sA1 LYS 244 HG2 0.21 -0.08 0.04 -0.04 1.46 1.58 3d7sA1 LYS 244 HG3 0.10 0.03 0.23 -0.04 1.46 1.78 3d7sA1 LYS 244 HD2 0.19 -0.06 -0.00 -0.04 1.69 1.77 3d7sA1 LYS 244 HD3 0.12 -0.12 0.00 -0.04 1.68 1.64 3d7sA1 LYS 244 HE2 -0.43 0.06 0.01 -0.04 2.99 2.59 3d7sA1 LYS 244 HE3 -0.18 -0.12 -0.00 -0.04 2.99 2.64 3d7sA1 ALA 245 H 0.11 0.06 -1.93 -0.55 8.40 6.09 3d7sA1 ALA 245 HA 0.15 0.05 0.26 -0.75 4.34 4.05 3d7sA1 ALA 245 HB3 0.36 -0.01 0.09 -0.04 1.41 1.81 3d7sA1 GLN 246 H 0.05 0.09 0.10 -0.55 8.47 8.16 3d7sA1 GLN 246 HA 0.02 0.12 0.50 -0.75 4.36 4.25 3d7sA1 GLN 246 HB2 -0.22 -0.04 0.30 -0.04 2.15 2.14 3d7sA1 GLN 246 HB3 -0.10 -0.05 0.14 -0.04 2.02 1.96 3d7sA1 GLN 246 HG2 -0.01 0.03 0.12 -0.04 2.40 2.50 3d7sA1 GLN 246 HG3 -0.05 -0.06 0.09 -0.04 2.39 2.33 3d7sA1 GLN 246 HE21 0.02 0.02 0.00 -0.04 6.97 6.97 3d7sA1 GLN 246 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 3d7sA1 PHE 247 H 0.18 0.24 0.41 -0.55 8.34 8.62 3d7sA1 PHE 247 HA 0.01 0.02 0.38 -0.75 4.62 4.28 3d7sA1 PHE 247 HB2 -0.04 0.08 -0.08 -0.04 3.15 3.07 3d7sA1 PHE 247 HB3 -0.03 -0.12 0.17 -0.04 3.06 3.04 3d7sA1 PHE 247 HD2 -0.00 -0.03 -0.62 -0.04 7.28 6.59 3d7sA1 PHE 247 HE2 0.01 -0.17 -0.23 -0.04 7.38 6.95 3d7sA1 PHE 247 HZ 0.01 -0.11 0.00 -0.04 7.32 7.19 3d7sA1 VAL 248 H 0.09 0.07 0.24 -0.55 8.24 8.09 3d7sA1 VAL 248 HA 0.07 0.09 0.92 -0.75 4.13 4.45 3d7sA1 VAL 248 HB 0.08 -0.14 0.03 -0.04 2.12 2.06 3d7sA1 VAL 248 HG13 0.11 -0.01 0.03 -0.04 0.97 1.06 3d7sA1 VAL 248 HG23 0.06 0.02 -0.24 -0.04 0.95 0.75 3d7sA1 LEU 249 H 0.04 0.34 0.25 -0.55 8.37 8.46 3d7sA1 LEU 249 HA 0.02 0.02 0.57 -0.75 4.35 4.20 3d7sA1 LEU 249 HB2 0.03 -0.01 0.02 -0.04 1.64 1.64 3d7sA1 LEU 249 HB3 0.05 0.01 0.10 -0.04 1.64 1.76 3d7sA1 LEU 249 HG 0.06 -0.09 -0.40 -0.04 1.64 1.17 3d7sA1 LEU 249 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.83 3d7sA1 LEU 249 HD23 0.06 0.01 -0.15 -0.04 0.89 0.77 3d7sA1 ARG 250 H 0.03 0.31 0.17 -0.55 8.46 8.43 3d7sA1 ARG 250 HA 0.05 0.04 0.74 -0.75 4.34 4.42 3d7sA1 ARG 250 HB2 0.03 0.15 -0.21 -0.04 1.90 1.84 3d7sA1 ARG 250 HB3 0.03 -0.04 0.04 -0.04 1.80 1.79 3d7sA1 ARG 250 HG2 0.04 -0.04 0.10 -0.04 1.67 1.73 3d7sA1 ARG 250 HG3 0.03 0.09 -0.01 -0.04 1.67 1.75 3d7sA1 ARG 250 HD2 0.03 -0.37 -0.16 -0.04 3.22 2.68 3d7sA1 ARG 250 HD3 0.03 0.03 0.00 -0.04 3.22 3.24 3d7sA1 ALA 251 H 0.06 0.11 0.01 -0.55 8.40 8.03 3d7sA1 ALA 251 HA 0.07 0.13 0.26 -0.75 4.34 4.05 3d7sA1 ALA 251 HB3 0.07 0.02 -0.12 -0.04 1.41 1.34 3d7sA1 SER 252 H 0.04 0.02 -0.38 -0.55 8.46 7.59 3d7sA1 SER 252 HA 0.02 0.09 0.31 -0.75 4.49 4.16 3d7sA1 SER 252 HB2 -0.01 0.04 0.08 -0.04 3.95 4.02 3d7sA1 SER 252 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 3d7sA1 ASP 253 H 0.05 0.55 -0.52 -0.55 8.40 7.93 3d7sA1 ASP 253 HA 0.13 0.16 0.83 -0.75 4.63 4.99 3d7sA1 ASP 253 HB2 0.01 0.00 0.15 -0.04 2.71 2.83 3d7sA1 ASP 253 HB3 0.02 -0.05 0.13 -0.04 2.70 2.76 3d7sA1 LEU 254 H 0.15 0.28 -0.45 -0.55 8.37 7.80 3d7sA1 LEU 254 HA -0.04 0.18 0.68 -0.75 4.35 4.42 3d7sA1 LEU 254 HB2 0.08 0.08 0.08 -0.04 1.64 1.84 3d7sA1 LEU 254 HB3 -0.03 0.06 0.13 -0.04 1.64 1.75 3d7sA1 LEU 254 HG 0.03 -0.11 -0.40 -0.04 1.64 1.12 3d7sA1 LEU 254 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.85 3d7sA1 LEU 254 HD23 -0.10 0.12 -0.12 -0.04 0.89 0.75 3d7sA1 HIS 255 H 0.43 0.08 -0.05 -0.55 8.41 8.32 3d7sA1 HIS 255 HA 0.02 0.22 0.71 -0.75 4.63 4.83 3d7sA1 HIS 255 HB2 -0.00 0.05 -0.00 -0.04 3.26 3.27 3d7sA1 HIS 255 HB3 0.00 0.02 0.06 -0.04 3.20 3.24 3d7sA1 HIS 255 HD2 -0.01 0.04 -0.02 -0.04 6.97 6.94 3d7sA1 HIS 255 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.68 3d7sA1 ASN 256 H -0.90 0.04 -0.04 -0.55 8.53 7.08 3d7sA1 ASN 256 HA -0.10 0.18 0.54 -0.75 4.76 4.63 3d7sA1 ASN 256 HB2 -0.15 0.06 0.15 -0.04 2.88 2.89 3d7sA1 ASN 256 HB3 -0.21 -0.04 0.06 -0.04 2.79 2.55 3d7sA1 ASN 256 HD21 -0.20 -0.03 -0.06 -0.04 7.03 6.70 3d7sA1 ASN 256 HD22 -0.15 0.03 0.01 -0.04 7.74 7.58 3d7sA1 ALA 257 H -0.07 0.22 -1.33 -0.55 8.40 6.68 3d7sA1 ALA 257 HA -0.14 0.18 0.54 -0.75 4.34 4.17 3d7sA1 ALA 257 HB3 -0.19 0.01 -0.14 -0.04 1.41 1.05 3d7sA1 LYS 258 H -0.07 0.26 0.13 -0.55 8.42 8.18 3d7sA1 LYS 258 HA -0.01 -0.02 0.38 -0.75 4.32 3.92 3d7sA1 LYS 258 HB2 -0.02 0.03 0.13 -0.04 1.87 1.96 3d7sA1 LYS 258 HB3 -0.02 -0.08 0.05 -0.04 1.79 1.70 3d7sA1 LYS 258 HG2 -0.04 -0.00 0.11 -0.04 1.46 1.49 3d7sA1 LYS 258 HG3 -0.06 0.13 0.10 -0.04 1.46 1.58 3d7sA1 LYS 258 HD2 -0.01 -0.22 -0.25 -0.04 1.69 1.17 3d7sA1 LYS 258 HD3 -0.00 0.05 -0.60 -0.04 1.68 1.09 3d7sA1 LYS 258 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 3d7sA1 LYS 258 HE3 0.05 0.02 -0.05 -0.04 2.99 2.97 3d7sA1 ALA 259 H 0.01 0.07 0.21 -0.55 8.40 8.14 3d7sA1 ALA 259 HA 0.05 0.09 0.36 -0.75 4.34 4.09 3d7sA1 ALA 259 HB3 -0.03 -0.02 0.12 -0.04 1.41 1.45 3d7sA1 ASN 260 H -0.02 -0.05 -0.20 -0.55 8.53 7.71 3d7sA1 ASN 260 HA -0.10 0.09 0.43 -0.75 4.76 4.42 3d7sA1 ASN 260 HB2 -0.10 0.13 0.10 -0.04 2.88 2.98 3d7sA1 ASN 260 HB3 -0.07 -0.08 0.10 -0.04 2.79 2.71 3d7sA1 ASN 260 HD21 -0.04 -0.07 -0.02 -0.04 7.03 6.85 3d7sA1 ASN 260 HD22 -0.07 0.07 -0.06 -0.04 7.74 7.63 3d7sA1 MET 261 H 0.02 0.09 -0.33 -0.55 8.47 7.69 3d7sA1 MET 261 HA -0.03 0.44 0.55 -0.75 4.52 4.72 3d7sA1 MET 261 HB2 -0.03 -0.05 0.15 -0.04 2.15 2.18 3d7sA1 MET 261 HB3 -0.04 -0.04 -0.10 -0.04 2.03 1.81 3d7sA1 MET 261 HG2 -0.05 -0.06 -0.45 -0.04 2.63 2.03 3d7sA1 MET 261 HG3 -0.14 -0.06 -0.13 -0.04 2.56 2.19 3d7sA1 MET 261 HE3 -0.20 -0.05 -0.21 -0.04 2.10 1.60 3d7sA1 LYS 262 H -0.02 0.35 0.35 -0.55 8.42 8.54 3d7sA1 LYS 262 HA 0.06 0.20 0.95 -0.75 4.32 4.77 3d7sA1 LYS 262 HB2 -0.11 -0.11 0.08 -0.04 1.87 1.69 3d7sA1 LYS 262 HB3 -0.07 -0.08 -0.03 -0.04 1.79 1.57 3d7sA1 LYS 262 HG2 -0.29 0.37 -0.29 -0.04 1.46 1.21 3d7sA1 LYS 262 HG3 -0.66 -0.11 -0.01 -0.04 1.46 0.63 3d7sA1 LYS 262 HD2 -1.30 -0.17 -0.02 -0.04 1.69 0.16 3d7sA1 LYS 262 HD3 -0.20 0.01 0.20 -0.04 1.68 1.65 3d7sA1 LYS 262 HE2 -0.79 -0.10 0.06 -0.04 2.99 2.12 3d7sA1 LYS 262 HE3 -0.59 0.03 0.11 -0.04 2.99 2.50 3d7sA1 VAL 263 H 0.13 1.16 0.28 -0.55 8.24 9.26 3d7sA1 VAL 263 HA 0.12 0.16 0.88 -0.75 4.13 4.53 3d7sA1 VAL 263 HB 0.12 -0.14 -0.02 -0.04 2.12 2.04 3d7sA1 VAL 263 HG13 0.26 -0.03 -0.14 -0.04 0.97 1.02 3d7sA1 VAL 263 HG23 0.09 0.01 -0.22 -0.04 0.95 0.79 3d7sA1 LEU 264 H 0.18 0.65 0.41 -0.55 8.37 9.07 3d7sA1 LEU 264 HA 0.23 0.08 0.87 -0.75 4.35 4.77 3d7sA1 LEU 264 HB2 0.41 0.09 0.05 -0.04 1.64 2.14 3d7sA1 LEU 264 HB3 0.37 -0.04 -0.06 -0.04 1.64 1.87 3d7sA1 LEU 264 HG 0.30 0.00 -0.16 -0.04 1.64 1.75 3d7sA1 LEU 264 HD13 0.18 0.00 -0.54 -0.04 0.93 0.53 3d7sA1 LEU 264 HD23 0.26 -0.00 -0.13 -0.04 0.89 0.98 3d7sA1 HIS 265 H 0.17 0.31 0.10 -0.55 8.41 8.44 3d7sA1 HIS 265 HA -0.44 0.37 0.60 -0.75 4.63 4.41 3d7sA1 HIS 265 HB2 -0.10 0.08 -0.26 -0.04 3.26 2.95 3d7sA1 HIS 265 HB3 -0.11 -0.08 -0.15 -0.04 3.20 2.83 3d7sA1 HIS 265 HD2 -0.20 -0.01 -0.22 -0.04 6.97 6.50 3d7sA1 HIS 265 HE1 -0.06 0.10 -0.08 -0.04 7.75 7.66 3d7sA1 PRO 266 HA 0.15 0.10 0.48 -0.51 4.44 4.66 3d7sA1 PRO 266 HB2 0.15 0.14 0.05 -0.04 2.28 2.58 3d7sA1 PRO 266 HB3 0.19 -0.03 0.09 -0.04 2.02 2.23 3d7sA1 PRO 266 HG2 0.14 -0.04 0.13 -0.04 2.03 2.22 3d7sA1 PRO 266 HG3 0.06 -0.05 0.08 -0.04 2.03 2.09 3d7sA1 PRO 266 HD2 -0.41 0.27 0.30 -0.04 3.68 3.79 3d7sA1 PRO 266 HD3 -0.45 0.12 0.11 -0.04 3.65 3.39 3d7sA1 LEU 267 H 0.49 0.01 -0.22 -0.55 8.37 8.09 3d7sA1 LEU 267 HA -0.39 -0.08 -0.12 -0.75 4.35 3.01 3d7sA1 LEU 267 HB2 -0.03 0.29 0.44 -0.04 1.64 2.30 3d7sA1 LEU 267 HB3 -0.12 -0.15 0.12 -0.04 1.64 1.45 3d7sA1 LEU 267 HG -0.13 0.25 -0.71 -0.04 1.64 1.01 3d7sA1 LEU 267 HD13 -0.05 -0.00 -0.07 -0.04 0.93 0.76 3d7sA1 LEU 267 HD23 -0.70 -0.06 -0.18 -0.04 0.89 -0.09 3d7sA1 PRO 268 HA -0.12 0.09 0.35 -0.51 4.44 4.25 3d7sA1 PRO 268 HB2 -0.03 0.10 -0.05 -0.04 2.28 2.25 3d7sA1 PRO 268 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 3d7sA1 PRO 268 HG2 0.01 -0.02 0.03 -0.04 2.03 2.01 3d7sA1 PRO 268 HG3 0.01 0.03 0.06 -0.04 2.03 2.08 3d7sA1 PRO 268 HD2 0.03 0.11 0.47 -0.04 3.68 4.26 3d7sA1 PRO 268 HD3 0.02 0.07 -0.00 -0.04 3.65 3.69 3d7sA1 ARG 269 H -0.20 0.25 0.12 -0.55 8.46 8.08 3d7sA1 ARG 269 HA -0.08 0.11 0.89 -0.75 4.34 4.51 3d7sA1 ARG 269 HB2 -0.18 -0.06 -0.10 -0.04 1.90 1.52 3d7sA1 ARG 269 HB3 -0.84 0.00 -0.11 -0.04 1.80 0.81 3d7sA1 ARG 269 HG2 -0.40 0.00 -0.02 -0.04 1.67 1.21 3d7sA1 ARG 269 HG3 -0.17 0.01 0.03 -0.04 1.67 1.51 3d7sA1 ARG 269 HD2 -0.12 0.10 -0.22 -0.04 3.22 2.94 3d7sA1 ARG 269 HD3 -0.32 -0.04 -0.10 -0.04 3.22 2.72 3d7sA1 VAL 270 H 0.03 -0.02 0.01 -0.55 8.24 7.72 3d7sA1 VAL 270 HA -0.00 0.27 0.88 -0.75 4.13 4.52 3d7sA1 VAL 270 HB 0.05 -0.17 0.17 -0.04 2.12 2.13 3d7sA1 VAL 270 HG13 0.02 0.03 -0.07 -0.04 0.97 0.90 3d7sA1 VAL 270 HG23 0.01 0.02 -0.15 -0.04 0.95 0.79 3d7sA1 ASP 271 H 0.06 -0.01 0.15 -0.55 8.40 8.05 3d7sA1 ASP 271 HA 0.03 0.29 0.86 -0.75 4.63 5.06 3d7sA1 ASP 271 HB2 0.08 0.09 -0.05 -0.04 2.71 2.79 3d7sA1 ASP 271 HB3 0.06 0.04 0.01 -0.04 2.70 2.77 3d7sA1 GLU 272 H 0.08 -0.00 0.14 -0.55 8.60 8.27 3d7sA1 GLU 272 HA 0.07 0.04 0.46 -0.75 4.29 4.11 3d7sA1 GLU 272 HB2 0.05 0.01 -0.07 -0.04 2.09 2.04 3d7sA1 GLU 272 HB3 0.05 0.28 0.32 -0.04 1.99 2.59 3d7sA1 GLU 272 HG2 0.05 0.20 0.04 -0.04 2.34 2.59 3d7sA1 GLU 272 HG3 0.08 -0.09 0.23 -0.04 2.34 2.52 3d7sA1 ILE 273 H 0.01 0.06 -0.58 -0.55 8.25 7.19 3d7sA1 ILE 273 HA 0.03 0.20 1.13 -0.75 4.18 4.78 3d7sA1 ILE 273 HB -0.19 -0.06 0.00 -0.04 1.89 1.61 3d7sA1 ILE 273 HG12 0.05 0.04 -0.14 -0.04 1.49 1.40 3d7sA1 ILE 273 HG13 0.05 -0.13 -0.36 -0.04 1.21 0.73 3d7sA1 ILE 273 HG23 -0.07 0.03 -0.19 -0.04 0.93 0.66 3d7sA1 ILE 273 HD13 -0.02 0.01 -0.17 -0.04 0.88 0.66 3d7sA1 ALA 274 H 0.04 0.51 0.14 -0.55 8.40 8.55 3d7sA1 ALA 274 HA 0.03 0.11 0.43 -0.75 4.34 4.15 3d7sA1 ALA 274 HB3 0.04 -0.04 0.15 -0.04 1.41 1.52 3d7sA1 THR 275 H 0.04 0.16 0.20 -0.55 8.28 8.13 3d7sA1 THR 275 HA 0.08 0.17 0.40 -0.75 4.39 4.28 3d7sA1 THR 275 HB 0.04 -0.06 0.17 -0.04 4.32 4.44 3d7sA1 THR 275 HG23 0.06 0.02 -0.07 -0.04 1.22 1.19 3d7sA1 ASP 276 H 0.05 0.09 -0.01 -0.55 8.40 7.98 3d7sA1 ASP 276 HA 0.06 0.12 0.27 -0.75 4.63 4.33 3d7sA1 ASP 276 HB2 0.05 0.08 0.05 -0.04 2.71 2.84 3d7sA1 ASP 276 HB3 0.04 0.06 0.11 -0.04 2.70 2.88 3d7sA1 VAL 277 H 0.10 0.20 -0.77 -0.55 8.24 7.21 3d7sA1 VAL 277 HA 0.12 0.02 0.43 -0.75 4.13 3.95 3d7sA1 VAL 277 HB 0.18 0.26 -0.04 -0.04 2.12 2.48 3d7sA1 VAL 277 HG13 0.22 0.00 -0.22 -0.04 0.97 0.93 3d7sA1 VAL 277 HG23 0.09 -0.05 -0.18 -0.04 0.95 0.77 3d7sA1 ASP 278 H 0.18 0.49 0.02 -0.55 8.40 8.55 3d7sA1 ASP 278 HA 0.28 -0.05 0.33 -0.75 4.63 4.44 3d7sA1 ASP 278 HB2 0.16 0.06 0.07 -0.04 2.71 2.95 3d7sA1 ASP 278 HB3 0.24 -0.02 0.05 -0.04 2.70 2.93 3d7sA1 LYS 279 H 0.11 0.11 -0.75 -0.55 8.42 7.34 3d7sA1 LYS 279 HA 0.07 0.09 0.56 -0.75 4.32 4.29 3d7sA1 LYS 279 HB2 0.07 0.11 0.14 -0.04 1.87 2.15 3d7sA1 LYS 279 HB3 0.05 -0.01 -0.04 -0.04 1.79 1.75 3d7sA1 LYS 279 HG2 0.04 -0.06 0.00 -0.04 1.46 1.40 3d7sA1 LYS 279 HG3 0.04 0.02 0.00 -0.04 1.46 1.48 3d7sA1 LYS 279 HD2 0.07 -0.08 -0.18 -0.04 1.69 1.47 3d7sA1 LYS 279 HD3 0.05 -0.06 -0.08 -0.04 1.68 1.55 3d7sA1 LYS 279 HE2 0.06 0.22 -0.28 -0.04 2.99 2.94 3d7sA1 LYS 279 HE3 0.05 -0.05 -0.17 -0.04 2.99 2.78 3d7sA1 THR 280 H 0.09 0.06 0.10 -0.55 8.28 7.98 3d7sA1 THR 280 HA 0.04 0.05 0.37 -0.75 4.39 4.10 3d7sA1 THR 280 HB 0.14 0.00 0.14 -0.04 4.32 4.56 3d7sA1 THR 280 HG23 0.10 -0.00 0.10 -0.04 1.22 1.37 3d7sA1 PRO 281 HA 0.06 0.20 0.68 -0.51 4.44 4.87 3d7sA1 PRO 281 HB2 -0.12 0.10 0.18 -0.04 2.28 2.41 3d7sA1 PRO 281 HB3 -0.03 -0.01 0.14 -0.04 2.02 2.07 3d7sA1 PRO 281 HG2 -0.47 0.13 0.01 -0.04 2.03 1.66 3d7sA1 PRO 281 HG3 -0.14 0.00 0.09 -0.04 2.03 1.94 3d7sA1 PRO 281 HD2 -0.08 0.04 0.24 -0.04 3.68 3.83 3d7sA1 PRO 281 HD3 -0.03 0.11 0.18 -0.04 3.65 3.86 3d7sA1 HIS 282 H 0.06 -0.05 -0.35 -0.55 8.41 7.52 3d7sA1 HIS 282 HA -0.01 0.47 0.79 -0.75 4.63 5.13 3d7sA1 HIS 282 HB2 0.04 -0.12 -0.07 -0.04 3.26 3.08 3d7sA1 HIS 282 HB3 0.02 -0.14 -0.14 -0.04 3.20 2.90 3d7sA1 HIS 282 HD2 0.03 -0.12 -0.02 -0.04 6.97 6.82 3d7sA1 HIS 282 HE1 -0.04 0.26 -0.26 -0.04 7.75 7.66 3d7sA1 ALA 283 H 0.13 0.19 -0.15 -0.55 8.40 8.02 3d7sA1 ALA 283 HA -0.29 -0.11 0.48 -0.75 4.34 3.66 3d7sA1 ALA 283 HB3 -0.14 0.05 -0.03 -0.04 1.41 1.24 3d7sA1 TRP 284 H -0.29 0.37 0.43 -0.55 7.97 7.93 3d7sA1 TRP 284 HA -0.14 0.12 0.82 -0.75 4.62 4.67 3d7sA1 TRP 284 HB2 -0.07 0.20 -0.11 -0.04 3.23 3.21 3d7sA1 TRP 284 HB3 -0.03 -0.03 -0.03 -0.04 3.23 3.10 3d7sA1 TRP 284 HD1 0.02 -0.06 -0.07 -0.04 7.22 7.06 3d7sA1 TRP 284 HE1 -0.01 0.05 -0.07 -0.04 10.20 10.13 3d7sA1 TRP 284 HE3 -0.06 0.22 -0.22 -0.04 7.59 7.49 3d7sA1 TRP 284 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.38 3d7sA1 TRP 284 HZ3 -0.03 0.04 0.02 -0.04 7.13 7.12 3d7sA1 TRP 284 HH2 -0.01 -0.01 0.02 -0.04 7.19 7.14 3d7sA1 TYR 285 H -1.05 0.09 0.17 -0.55 8.29 6.95 3d7sA1 TYR 285 HA 0.01 0.00 0.44 -0.75 4.56 4.25 3d7sA1 TYR 285 HB2 -0.33 0.08 -0.05 -0.04 3.06 2.72 3d7sA1 TYR 285 HB3 -0.06 -0.06 -0.02 -0.04 2.98 2.80 3d7sA1 TYR 285 HD2 -0.79 0.03 -0.23 -0.04 7.15 6.12 3d7sA1 TYR 285 HE2 -0.15 0.03 -0.09 -0.04 6.85 6.60 3d7sA1 PHE 286 H -0.30 0.07 -0.43 -0.55 8.34 7.12 3d7sA1 PHE 286 HA 0.03 0.15 0.55 -0.75 4.62 4.59 3d7sA1 PHE 286 HB2 -0.15 0.05 0.02 -0.04 3.15 3.03 3d7sA1 PHE 286 HB3 -0.08 0.06 -0.06 -0.04 3.06 2.93 3d7sA1 PHE 286 HD2 0.05 0.06 -0.03 -0.04 7.28 7.32 3d7sA1 PHE 286 HE2 0.12 0.00 -0.03 -0.04 7.38 7.44 3d7sA1 PHE 286 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 3d7sA1 GLN 287 H -0.41 0.11 -0.09 -0.55 8.47 7.54 3d7sA1 GLN 287 HA -0.26 0.04 0.37 -0.75 4.36 3.75 3d7sA1 GLN 287 HB2 -2.29 0.07 0.11 -0.04 2.15 0.00 3d7sA1 GLN 287 HB3 -0.88 0.06 0.04 -0.04 2.02 1.20 3d7sA1 GLN 287 HG2 -1.25 0.10 0.04 -0.04 2.40 1.25 3d7sA1 GLN 287 HG3 -0.53 -0.07 0.02 -0.04 2.39 1.78 3d7sA1 GLN 287 HE21 -0.26 0.27 0.10 -0.04 6.97 7.03 3d7sA1 GLN 287 HE22 -0.87 0.00 0.05 -0.04 7.69 6.83 3d7sA1 GLN 288 H -0.20 0.94 -0.17 -0.55 8.47 8.50 3d7sA1 GLN 288 HA 0.17 0.05 0.47 -0.75 4.36 4.30 3d7sA1 GLN 288 HB2 0.27 0.02 0.03 -0.04 2.15 2.42 3d7sA1 GLN 288 HB3 0.11 -0.02 0.13 -0.04 2.02 2.21 3d7sA1 GLN 288 HG2 0.17 -0.02 -0.23 -0.04 2.40 2.28 3d7sA1 GLN 288 HG3 0.24 0.00 -0.04 -0.04 2.39 2.56 3d7sA1 GLN 288 HE21 0.13 0.50 0.06 -0.04 6.97 7.61 3d7sA1 GLN 288 HE22 0.12 0.05 -0.12 -0.04 7.69 7.69 3d7sA1 ALA 289 H 0.04 0.26 -0.46 -0.55 8.40 7.69 3d7sA1 ALA 289 HA 0.07 -0.03 0.38 -0.75 4.34 4.00 3d7sA1 ALA 289 HB3 0.09 0.07 0.20 -0.04 1.41 1.73 3d7sA1 GLY 290 H 0.01 0.46 -0.03 -0.55 8.43 8.32 3d7sA1 GLY 290 HA2 -0.05 0.02 0.52 -0.51 4.01 4.00 3d7sA1 GLY 290 HA3 -0.02 0.03 0.30 -0.51 4.01 3.81 3d7sA1 ASN 291 H 0.09 0.40 -0.56 -0.55 8.53 7.92 3d7sA1 ASN 291 HA 0.45 0.07 0.49 -0.75 4.76 5.02 3d7sA1 ASN 291 HB2 0.27 0.23 0.26 -0.04 2.88 3.60 3d7sA1 ASN 291 HB3 0.55 -0.10 -0.00 -0.04 2.79 3.20 3d7sA1 ASN 291 HD21 0.28 0.02 -0.06 -0.04 7.03 7.23 3d7sA1 ASN 291 HD22 0.31 -0.07 0.02 -0.04 7.74 7.96 3d7sA1 GLY 292 H 0.05 0.47 -0.06 -0.55 8.43 8.34 3d7sA1 GLY 292 HA2 -0.04 -0.08 0.45 -0.51 4.01 3.83 3d7sA1 GLY 292 HA3 -0.05 0.08 0.31 -0.51 4.01 3.85 3d7sA1 ILE 293 H -0.28 0.40 -0.88 -0.55 8.25 6.93 3d7sA1 ILE 293 HA -0.24 0.10 0.56 -0.75 4.18 3.85 3d7sA1 ILE 293 HB -0.86 0.17 0.05 -0.04 1.89 1.21 3d7sA1 ILE 293 HG12 -0.21 0.02 0.01 -0.04 1.49 1.26 3d7sA1 ILE 293 HG13 -0.22 -0.02 0.03 -0.04 1.21 0.96 3d7sA1 ILE 293 HG23 -0.28 -0.01 -0.05 -0.04 0.93 0.55 3d7sA1 ILE 293 HD13 -0.11 -0.04 0.03 -0.04 0.88 0.71 3d7sA1 PHE 294 H -0.31 0.67 0.03 -0.55 8.34 8.18 3d7sA1 PHE 294 HA -0.12 0.14 0.67 -0.75 4.62 4.56 3d7sA1 PHE 294 HB2 -0.43 0.06 0.10 -0.04 3.15 2.83 3d7sA1 PHE 294 HB3 -0.28 0.11 0.05 -0.04 3.06 2.89 3d7sA1 PHE 294 HD2 0.01 -0.01 0.01 -0.04 7.28 7.25 3d7sA1 PHE 294 HE2 0.05 0.01 -0.05 -0.04 7.38 7.35 3d7sA1 PHE 294 HZ 0.03 -0.02 -0.00 -0.04 7.32 7.29 3d7sA1 ALA 295 H -0.13 0.28 -0.01 -0.55 8.40 7.99 3d7sA1 ALA 295 HA -0.15 0.11 0.46 -0.75 4.34 4.01 3d7sA1 ALA 295 HB3 -0.09 0.00 -0.01 -0.04 1.41 1.28 3d7sA1 ARG 296 H -0.20 0.42 -0.16 -0.55 8.46 7.96 3d7sA1 ARG 296 HA -0.18 -0.05 0.26 -0.75 4.34 3.62 3d7sA1 ARG 296 HB2 -0.39 0.19 0.10 -0.04 1.90 1.76 3d7sA1 ARG 296 HB3 -0.65 0.08 -0.02 -0.04 1.80 1.16 3d7sA1 ARG 296 HG2 -1.47 -0.06 -0.02 -0.04 1.67 0.08 3d7sA1 ARG 296 HG3 -0.45 -0.12 0.02 -0.04 1.67 1.07 3d7sA1 ARG 296 HD2 -0.40 0.27 -0.05 -0.04 3.22 3.00 3d7sA1 ARG 296 HD3 -1.04 -0.02 -0.11 -0.04 3.22 2.01 3d7sA1 GLN 297 H -0.10 0.12 -0.72 -0.55 8.47 7.22 3d7sA1 GLN 297 HA 0.01 0.17 0.32 -0.75 4.36 4.10 3d7sA1 GLN 297 HB2 -0.06 0.71 0.36 -0.04 2.15 3.12 3d7sA1 GLN 297 HB3 0.04 -0.08 0.19 -0.04 2.02 2.13 3d7sA1 GLN 297 HG2 0.05 -0.05 -0.18 -0.04 2.40 2.18 3d7sA1 GLN 297 HG3 0.03 -0.02 -0.11 -0.04 2.39 2.25 3d7sA1 GLN 297 HE21 0.08 -0.01 -0.10 -0.04 6.97 6.90 3d7sA1 GLN 297 HE22 0.05 0.01 -0.29 -0.04 7.69 7.41 3d7sA1 ALA 298 H -0.02 0.71 -0.25 -0.55 8.40 8.29 3d7sA1 ALA 298 HA 0.02 -0.02 0.31 -0.75 4.34 3.89 3d7sA1 ALA 298 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 3d7sA1 LEU 299 H -0.00 0.59 -0.20 -0.55 8.37 8.20 3d7sA1 LEU 299 HA 0.03 -0.05 0.29 -0.75 4.35 3.86 3d7sA1 LEU 299 HB2 0.02 0.12 0.09 -0.04 1.64 1.83 3d7sA1 LEU 299 HB3 0.10 0.04 -0.13 -0.04 1.64 1.60 3d7sA1 LEU 299 HG 0.08 -0.06 -0.11 -0.04 1.64 1.51 3d7sA1 LEU 299 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 3d7sA1 LEU 299 HD23 0.01 -0.03 -0.14 -0.04 0.89 0.70 3d7sA1 LEU 300 H 0.07 0.57 -0.14 -0.55 8.37 8.33 3d7sA1 LEU 300 HA 0.06 -0.04 0.32 -0.75 4.35 3.93 3d7sA1 LEU 300 HB2 0.06 0.16 0.06 -0.04 1.64 1.87 3d7sA1 LEU 300 HB3 0.06 -0.05 -0.04 -0.04 1.64 1.57 3d7sA1 LEU 300 HG 0.17 0.22 0.10 -0.04 1.64 2.08 3d7sA1 LEU 300 HD13 0.17 -0.02 -0.01 -0.04 0.93 1.03 3d7sA1 LEU 300 HD23 0.16 -0.06 -0.10 -0.04 0.89 0.85 3d7sA1 ALA 301 H 0.04 0.42 -0.37 -0.55 8.40 7.94 3d7sA1 ALA 301 HA 0.04 -0.00 0.31 -0.75 4.34 3.94 3d7sA1 ALA 301 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 3d7sA1 LEU 302 H 0.04 0.71 0.07 -0.55 8.37 8.64 3d7sA1 LEU 302 HA 0.06 -0.03 0.29 -0.75 4.35 3.92 3d7sA1 LEU 302 HB2 0.04 0.07 0.07 -0.04 1.64 1.77 3d7sA1 LEU 302 HB3 0.05 -0.15 -0.08 -0.04 1.64 1.41 3d7sA1 LEU 302 HG 0.03 0.44 0.02 -0.04 1.64 2.09 3d7sA1 LEU 302 HD13 0.03 -0.05 -0.16 -0.04 0.93 0.70 3d7sA1 LEU 302 HD23 0.04 -0.03 -0.05 -0.04 0.89 0.81 3d7sA1 VAL 303 H 0.03 0.59 -0.21 -0.55 8.24 8.10 3d7sA1 VAL 303 HA -0.04 0.09 0.51 -0.75 4.13 3.93 3d7sA1 VAL 303 HB -0.00 0.06 0.05 -0.04 2.12 2.19 3d7sA1 VAL 303 HG13 -0.09 -0.01 -0.02 -0.04 0.97 0.81 3d7sA1 VAL 303 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 3d7sA1 LEU 304 H 0.03 0.57 -0.02 -0.55 8.37 8.40 3d7sA1 LEU 304 HA -0.07 0.09 0.83 -0.75 4.35 4.45 3d7sA1 LEU 304 HB2 0.04 0.14 0.11 -0.04 1.64 1.89 3d7sA1 LEU 304 HB3 0.04 -0.08 0.04 -0.04 1.64 1.59 3d7sA1 LEU 304 HG 0.00 -0.00 0.03 -0.04 1.64 1.62 3d7sA1 LEU 304 HD13 0.01 -0.04 -0.08 -0.04 0.93 0.78 3d7sA1 LEU 304 HD23 -0.05 0.01 0.01 -0.04 0.89 0.82 3d7sA1 ASN 305 H 0.12 0.76 0.10 -0.55 8.53 8.97 3d7sA1 ASN 305 HA 0.17 0.11 0.85 -0.75 4.76 5.13 3d7sA1 ASN 305 HB2 0.06 0.07 -0.04 -0.04 2.88 2.94 3d7sA1 ASN 305 HB3 0.07 0.05 -0.06 -0.04 2.79 2.81 3d7sA1 ASN 305 HD21 0.02 0.02 -0.32 -0.04 7.03 6.70 3d7sA1 ASN 305 HD22 0.03 0.01 -0.17 -0.04 7.74 7.56 3d7sA1 ARG 306 H -0.04 0.06 0.08 -0.55 8.46 8.01 3d7sA1 ARG 306 HA -0.01 0.23 1.13 -0.75 4.34 4.93 3d7sA1 ARG 306 HB2 -0.33 0.10 0.07 -0.04 1.90 1.71 3d7sA1 ARG 306 HB3 -1.18 0.07 0.03 -0.04 1.80 0.67 3d7sA1 ARG 306 HG2 -0.24 -0.01 0.16 -0.04 1.67 1.55 3d7sA1 ARG 306 HG3 -0.20 -0.09 0.14 -0.04 1.67 1.49 3d7sA1 ARG 306 HD2 -0.74 0.06 0.00 -0.04 3.22 2.50 3d7sA1 ARG 306 HD3 -0.23 -0.03 0.04 -0.04 3.22 2.96 3d7sA1 ASP 307 H -0.08 0.09 0.07 -0.55 8.40 7.94 3d7sA1 ASP 307 HA -0.03 0.17 0.41 -0.75 4.63 4.43 3d7sA1 ASP 307 HB2 -0.03 -0.02 0.21 -0.04 2.71 2.83 3d7sA1 ASP 307 HB3 -0.02 0.00 0.13 -0.04 2.70 2.77 3d7sA1 LEU 308 H 0.01 0.73 -0.31 -0.55 8.37 8.25 3d7sA1 LEU 308 HA 0.02 0.03 0.26 -0.75 4.35 3.89 3d7sA1 LEU 308 HB2 0.03 0.09 0.04 -0.04 1.64 1.76 3d7sA1 LEU 308 HB3 0.02 -0.06 -0.01 -0.04 1.64 1.55 3d7sA1 LEU 308 HG 0.05 0.10 -0.35 -0.04 1.64 1.40 3d7sA1 LEU 308 HD13 0.04 -0.05 -0.20 -0.04 0.93 0.67 3d7sA1 LEU 308 HD23 0.03 -0.01 -0.18 -0.04 0.89 0.69 3d7sA1 VAL 309 H 0.01 0.28 0.24 -0.55 8.24 8.22 3d7sA1 VAL 309 HA 0.01 0.10 0.78 -0.75 4.13 4.26 3d7sA1 VAL 309 HB 0.00 -0.01 0.13 -0.04 2.12 2.20 3d7sA1 VAL 309 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 3d7sA1 VAL 309 HG23 -0.00 0.03 -0.13 -0.04 0.95 0.81 3d7sA1 LEU 310 H 0.01 0.20 0.01 -0.55 8.37 8.05 3d7sA1 LEU 310 HA 0.01 0.25 0.64 -0.75 4.35 4.50 3d7sA1 LEU 310 HB2 0.01 -0.02 -0.07 -0.04 1.64 1.52 3d7sA1 LEU 310 HB3 0.01 0.15 -0.09 -0.04 1.64 1.67 3d7sA1 LEU 310 HG 0.02 0.22 -0.63 -0.04 1.64 1.20 3d7sA1 LEU 310 HD13 0.02 -0.07 -0.57 -0.04 0.93 0.27 3d7sA1 LEU 310 HD23 0.02 0.01 -0.15 -0.04 0.89 0.72