============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 11 0.840 12.878 0.932 31.737 -99.200 -91.000 HIS 14 0.900 15.475 3.660 28.702 -99.200 -91.000 PHE 22 1.000 13.220 -4.061 30.332 -99.200 -91.000 HIS 41 0.900 18.081 1.070 32.595 -99.200 -91.000 TYR 46 0.840 25.401 0.221 24.473 -99.200 -91.000 HIS 52 0.900 27.745 -12.388 31.075 -99.200 -91.000 PHE 67 1.000 27.010 2.165 40.343 -99.200 -91.000 PHE 79 1.000 7.926 -5.362 37.295 -99.200 -91.000 HIS 88 0.900 9.829 -8.365 26.935 -99.200 -91.000 HIS 120 0.900 20.248 0.850 36.256 -99.200 -91.000 HIS 123 0.900 24.347 -3.323 41.956 -99.200 -91.000 TRP 148 1.040 23.605 5.524 28.906 -99.200 -91.000 TRP6 148 1.020 22.880 4.546 26.859 -99.200 -91.000 PHE 162 1.000 36.279 10.680 31.820 -99.200 -91.000 HIS 174 0.900 29.045 10.242 20.078 -99.200 -91.000 PHE 183 1.000 32.743 11.453 23.459 -99.200 -91.000 PHE 187 1.000 37.432 12.491 25.157 -99.200 -91.000 TYR 200 0.840 29.064 -0.257 21.441 -99.200 -91.000 HIS 201 0.900 23.005 7.187 18.726 -99.200 -91.000 TYR 213 0.840 22.430 2.699 13.922 -99.200 -91.000 TYR 218 0.840 35.466 13.850 14.105 -99.200 -91.000 TYR 228 0.840 31.461 -3.517 11.063 -99.200 -91.000 PHE 239 1.000 23.181 -1.156 10.345 -99.200 -91.000 TYR 261 0.840 20.535 6.167 1.230 -99.200 -91.000 TYR 267 0.840 15.265 10.518 -10.543 -99.200 -91.000 PHE 281 1.000 19.219 12.630 -17.438 -99.200 -91.000 HIS 294 0.900 18.040 22.159 2.691 -99.200 -91.000 PHE 323 1.000 9.656 4.675 -15.078 -99.200 -91.000 HIS 340 0.900 0.063 17.397 3.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dafA1 MET 1 HA -0.02 -0.09 0.26 -0.75 4.52 3.92 3dafA1 MET 1 HB2 -0.02 -0.08 0.07 -0.04 2.15 2.07 3dafA1 MET 1 HB3 -0.02 -0.02 0.04 -0.04 2.03 1.99 3dafA1 MET 1 HG2 -0.03 0.10 -0.24 -0.04 2.63 2.42 3dafA1 MET 1 HG3 -0.04 -0.04 -0.39 -0.04 2.56 2.05 3dafA1 MET 1 HE3 -0.02 0.00 -0.09 -0.04 2.10 1.95 3dafA1 LYS 2 H -0.02 0.10 0.24 -0.55 8.42 8.18 3dafA1 LYS 2 HA -0.04 0.25 1.05 -0.75 4.32 4.83 3dafA1 LYS 2 HB2 -0.02 0.00 0.06 -0.04 1.87 1.86 3dafA1 LYS 2 HB3 -0.02 0.08 0.21 -0.04 1.79 2.01 3dafA1 LYS 2 HG2 -0.03 -0.03 -0.35 -0.04 1.46 1.01 3dafA1 LYS 2 HG3 -0.03 -0.05 -0.07 -0.04 1.46 1.27 3dafA1 LYS 2 HD2 -0.02 -0.05 -0.13 -0.04 1.69 1.46 3dafA1 LYS 2 HD3 -0.02 0.00 -0.47 -0.04 1.68 1.15 3dafA1 LYS 2 HE2 -0.03 0.07 -0.13 -0.04 2.99 2.86 3dafA1 LYS 2 HE3 -0.03 -0.16 -0.12 -0.04 2.99 2.64 3dafA1 ILE 3 H -0.05 0.69 0.37 -0.55 8.25 8.72 3dafA1 ILE 3 HA -0.05 0.20 1.09 -0.75 4.18 4.68 3dafA1 ILE 3 HB -0.07 0.02 0.12 -0.04 1.89 1.93 3dafA1 ILE 3 HG12 -0.07 -0.03 -0.07 -0.04 1.49 1.28 3dafA1 ILE 3 HG13 -0.06 0.02 -0.37 -0.04 1.21 0.76 3dafA1 ILE 3 HG23 -0.09 -0.02 -0.21 -0.04 0.93 0.57 3dafA1 ILE 3 HD13 -0.11 -0.01 -0.12 -0.04 0.88 0.60 3dafA1 ALA 4 H -0.03 0.57 0.34 -0.55 8.40 8.73 3dafA1 ALA 4 HA -0.03 0.22 0.93 -0.75 4.34 4.70 3dafA1 ALA 4 HB3 -0.04 0.04 -0.08 -0.04 1.41 1.29 3dafA1 ILE 5 H -0.01 0.79 0.33 -0.55 8.25 8.81 3dafA1 ILE 5 HA 0.06 0.30 0.95 -0.75 4.18 4.73 3dafA1 ILE 5 HB 0.01 -0.05 0.07 -0.04 1.89 1.88 3dafA1 ILE 5 HG12 0.03 0.02 -0.12 -0.04 1.49 1.38 3dafA1 ILE 5 HG13 -0.01 0.00 -0.40 -0.04 1.21 0.76 3dafA1 ILE 5 HG23 0.06 -0.02 -0.20 -0.04 0.93 0.73 3dafA1 ILE 5 HD13 0.02 0.02 -0.12 -0.04 0.88 0.75 3dafA1 LEU 6 H 0.11 0.72 0.25 -0.55 8.37 8.91 3dafA1 LEU 6 HA 0.05 0.15 1.00 -0.75 4.35 4.79 3dafA1 LEU 6 HB2 0.11 -0.10 0.13 -0.04 1.64 1.75 3dafA1 LEU 6 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.57 3dafA1 LEU 6 HG -0.05 0.06 -0.28 -0.04 1.64 1.33 3dafA1 LEU 6 HD13 -0.59 -0.00 -0.13 -0.04 0.93 0.16 3dafA1 LEU 6 HD23 -0.17 0.01 -0.26 -0.04 0.89 0.44 3dafA1 GLY 7 H 0.12 0.69 0.22 -0.55 8.43 8.92 3dafA1 GLY 7 HA2 0.16 -0.13 0.50 -0.51 4.01 4.03 3dafA1 GLY 7 HA3 0.28 0.36 0.87 -0.51 4.01 5.01 3dafA1 ALA 8 H 0.11 0.06 0.16 -0.55 8.40 8.18 3dafA1 ALA 8 HA -0.02 0.16 0.57 -0.75 4.34 4.30 3dafA1 ALA 8 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 3dafA1 GLY 9 H 0.25 -0.01 -0.01 -0.55 8.43 8.11 3dafA1 GLY 9 HA2 0.46 0.03 0.32 -0.51 4.01 4.32 3dafA1 GLY 9 HA3 0.29 0.06 0.48 -0.51 4.01 4.32 3dafA1 CYS 10 H 0.21 0.21 0.20 -0.55 8.50 8.58 3dafA1 CYS 10 HA 0.06 0.29 0.83 -0.75 4.58 5.00 3dafA1 CYS 10 HB2 0.08 0.11 0.06 -0.04 2.97 3.18 3dafA1 CYS 10 HB3 0.04 -0.01 0.16 -0.04 2.97 3.11 3dafA1 TYR 11 H -0.21 0.61 0.29 -0.55 8.29 8.43 3dafA1 TYR 11 HA -1.08 0.06 0.59 -0.75 4.56 3.37 3dafA1 TYR 11 HB2 -0.88 0.16 0.10 -0.04 3.06 2.39 3dafA1 TYR 11 HB3 -0.29 0.04 -0.02 -0.04 2.98 2.67 3dafA1 TYR 11 HD2 -0.55 0.00 -0.05 -0.04 7.15 6.51 3dafA1 TYR 11 HE2 -0.16 0.03 -0.10 -0.04 6.85 6.57 3dafA1 ARG 12 H -0.09 0.08 -0.24 -0.55 8.46 7.66 3dafA1 ARG 12 HA -0.05 0.10 0.12 -0.75 4.34 3.76 3dafA1 ARG 12 HB2 -0.01 0.11 0.02 -0.04 1.90 1.97 3dafA1 ARG 12 HB3 -0.01 0.03 0.08 -0.04 1.80 1.86 3dafA1 ARG 12 HG2 -0.02 -0.13 0.04 -0.04 1.67 1.52 3dafA1 ARG 12 HG3 -0.02 0.03 -0.13 -0.04 1.67 1.51 3dafA1 ARG 12 HD2 0.00 0.00 0.00 -0.04 3.22 3.18 3dafA1 ARG 12 HD3 0.00 0.10 -0.03 -0.04 3.22 3.26 3dafA1 THR 13 H -0.06 0.13 -0.18 -0.55 8.28 7.62 3dafA1 THR 13 HA -0.04 0.15 0.44 -0.75 4.39 4.18 3dafA1 THR 13 HB -0.02 0.04 0.04 -0.04 4.32 4.35 3dafA1 THR 13 HG23 -0.01 0.01 0.03 -0.04 1.22 1.21 3dafA1 HIS 14 H -0.18 0.20 -0.31 -0.55 8.41 7.58 3dafA1 HIS 14 HA -0.27 0.04 0.41 -0.75 4.63 4.06 3dafA1 HIS 14 HB2 -1.69 0.14 0.16 -0.04 3.26 1.83 3dafA1 HIS 14 HB3 -0.70 -0.01 0.00 -0.04 3.20 2.45 3dafA1 HIS 14 HD2 -0.19 -0.13 -0.01 -0.04 6.97 6.60 3dafA1 HIS 14 HE1 0.17 -0.14 0.10 -0.04 7.75 7.84 3dafA1 ALA 15 H -0.54 0.51 -0.03 -0.55 8.40 7.79 3dafA1 ALA 15 HA -0.07 0.00 0.40 -0.75 4.34 3.92 3dafA1 ALA 15 HB3 0.04 0.05 0.07 -0.04 1.41 1.52 3dafA1 ALA 16 H -0.09 0.41 -0.21 -0.55 8.40 7.97 3dafA1 ALA 16 HA -0.02 0.05 0.32 -0.75 4.34 3.93 3dafA1 ALA 16 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.41 3dafA1 ALA 17 H -0.08 0.35 -0.27 -0.55 8.40 7.85 3dafA1 ALA 17 HA -0.04 0.04 0.46 -0.75 4.34 4.04 3dafA1 ALA 17 HB3 -0.08 0.00 0.10 -0.04 1.41 1.40 3dafA1 GLY 18 H -0.05 0.33 -0.21 -0.55 8.43 7.96 3dafA1 GLY 18 HA2 -0.01 0.05 0.28 -0.51 4.01 3.82 3dafA1 GLY 18 HA3 -0.01 0.09 0.11 -0.51 4.01 3.69 3dafA1 ILE 19 H -0.04 0.01 -0.38 -0.55 8.25 7.29 3dafA1 ILE 19 HA -0.01 0.23 0.91 -0.75 4.18 4.56 3dafA1 ILE 19 HB -0.02 -0.04 0.14 -0.04 1.89 1.94 3dafA1 ILE 19 HG12 -0.04 0.13 -0.16 -0.04 1.49 1.37 3dafA1 ILE 19 HG13 -0.05 -0.06 -0.25 -0.04 1.21 0.80 3dafA1 ILE 19 HG23 -0.02 0.06 -0.13 -0.04 0.93 0.80 3dafA1 ILE 19 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.77 3dafA1 THR 20 H -0.03 0.13 0.00 -0.55 8.28 7.84 3dafA1 THR 20 HA -0.03 0.25 0.99 -0.75 4.39 4.84 3dafA1 THR 20 HB -0.09 -0.03 0.15 -0.04 4.32 4.31 3dafA1 THR 20 HG23 -0.14 -0.01 -0.07 -0.04 1.22 0.96 3dafA1 ASN 21 H -0.01 0.18 0.18 -0.55 8.53 8.33 3dafA1 ASN 21 HA 0.13 0.17 0.49 -0.75 4.76 4.80 3dafA1 ASN 21 HB2 0.48 -0.08 0.17 -0.04 2.88 3.42 3dafA1 ASN 21 HB3 0.12 0.13 -0.15 -0.04 2.79 2.85 3dafA1 ASN 21 HD21 0.08 0.08 -0.00 -0.04 7.03 7.15 3dafA1 ASN 21 HD22 0.05 0.02 -0.07 -0.04 7.74 7.70 3dafA1 PHE 22 H 0.46 0.18 0.08 -0.55 8.34 8.51 3dafA1 PHE 22 HA -0.02 0.21 0.76 -0.75 4.62 4.81 3dafA1 PHE 22 HB2 -0.61 -0.04 0.10 -0.04 3.15 2.55 3dafA1 PHE 22 HB3 -0.25 0.18 0.25 -0.04 3.06 3.20 3dafA1 PHE 22 HD2 -0.03 0.04 -0.04 -0.04 7.28 7.21 3dafA1 PHE 22 HE2 -0.16 0.03 -0.24 -0.04 7.38 6.97 3dafA1 PHE 22 HZ -0.96 -0.07 -0.11 -0.04 7.32 6.14 3dafA1 MET 23 H 0.11 0.05 -0.21 -0.55 8.47 7.88 3dafA1 MET 23 HA 0.11 0.00 0.24 -0.75 4.52 4.12 3dafA1 MET 23 HB2 0.18 -0.09 0.14 -0.04 2.15 2.33 3dafA1 MET 23 HB3 0.09 0.27 0.20 -0.04 2.03 2.55 3dafA1 MET 23 HG2 0.08 0.03 0.02 -0.04 2.63 2.72 3dafA1 MET 23 HG3 0.08 0.01 -0.13 -0.04 2.56 2.48 3dafA1 MET 23 HE3 0.10 0.01 0.06 -0.04 2.10 2.24 3dafA1 ARG 24 H 0.05 0.19 -0.12 -0.55 8.46 8.02 3dafA1 ARG 24 HA 0.04 0.05 0.33 -0.75 4.34 4.01 3dafA1 ARG 24 HB2 0.05 -0.11 -0.48 -0.04 1.90 1.32 3dafA1 ARG 24 HB3 0.05 0.00 -0.56 -0.04 1.80 1.26 3dafA1 ARG 24 HG2 0.07 0.18 -0.37 -0.04 1.67 1.51 3dafA1 ARG 24 HG3 0.06 -0.03 -0.46 -0.04 1.67 1.19 3dafA1 ARG 24 HD2 0.04 -0.10 -0.01 -0.04 3.22 3.11 3dafA1 ARG 24 HD3 0.04 -0.07 -0.06 -0.04 3.22 3.09 3dafA1 ALA 25 H 0.06 0.43 -0.09 -0.55 8.40 8.26 3dafA1 ALA 25 HA 0.05 0.02 0.41 -0.75 4.34 4.06 3dafA1 ALA 25 HB3 0.13 0.05 0.10 -0.04 1.41 1.65 3dafA1 CYS 26 H -0.01 0.57 -0.26 -0.55 8.50 8.26 3dafA1 CYS 26 HA -0.03 -0.06 0.40 -0.75 4.58 4.14 3dafA1 CYS 26 HB2 -0.01 0.17 0.15 -0.04 2.97 3.23 3dafA1 CYS 26 HB3 0.01 -0.05 0.04 -0.04 2.97 2.92 3dafA1 GLU 27 H 0.02 0.51 -0.06 -0.55 8.60 8.52 3dafA1 GLU 27 HA 0.02 -0.01 0.45 -0.75 4.29 3.99 3dafA1 GLU 27 HB2 0.03 0.12 0.19 -0.04 2.09 2.39 3dafA1 GLU 27 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 3dafA1 GLU 27 HG2 0.03 -0.05 0.03 -0.04 2.34 2.32 3dafA1 GLU 27 HG3 0.04 0.15 0.10 -0.04 2.34 2.59 3dafA1 VAL 28 H 0.02 0.60 -0.14 -0.55 8.24 8.17 3dafA1 VAL 28 HA 0.01 0.06 0.35 -0.75 4.13 3.81 3dafA1 VAL 28 HB 0.02 0.03 0.05 -0.04 2.12 2.19 3dafA1 VAL 28 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.78 3dafA1 VAL 28 HG23 0.04 0.07 -0.04 -0.04 0.95 0.98 3dafA1 ALA 29 H -0.00 0.61 -0.19 -0.55 8.40 8.27 3dafA1 ALA 29 HA -0.05 0.04 0.32 -0.75 4.34 3.90 3dafA1 ALA 29 HB3 -0.03 -0.03 -0.01 -0.04 1.41 1.30 3dafA1 LYS 30 H -0.01 0.53 -0.27 -0.55 8.42 8.12 3dafA1 LYS 30 HA -0.01 -0.05 0.40 -0.75 4.32 3.91 3dafA1 LYS 30 HB2 0.00 -0.02 0.09 -0.04 1.87 1.90 3dafA1 LYS 30 HB3 0.00 0.15 0.15 -0.04 1.79 2.06 3dafA1 LYS 30 HG2 0.00 0.04 -0.16 -0.04 1.46 1.30 3dafA1 LYS 30 HG3 0.00 -0.07 0.02 -0.04 1.46 1.37 3dafA1 LYS 30 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 3dafA1 LYS 30 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 3dafA1 LYS 30 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3dafA1 LYS 30 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 3dafA1 GLU 31 H -0.00 0.55 -0.08 -0.55 8.60 8.52 3dafA1 GLU 31 HA -0.00 -0.03 0.32 -0.75 4.29 3.83 3dafA1 GLU 31 HB2 0.00 -0.02 0.11 -0.04 2.09 2.15 3dafA1 GLU 31 HB3 0.00 0.11 0.17 -0.04 1.99 2.23 3dafA1 GLU 31 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 3dafA1 GLU 31 HG3 0.00 0.05 -0.17 -0.04 2.34 2.19 3dafA1 VAL 32 H -0.02 0.49 -0.19 -0.55 8.24 7.96 3dafA1 VAL 32 HA -0.01 0.20 0.75 -0.75 4.13 4.32 3dafA1 VAL 32 HB -0.04 0.01 0.10 -0.04 2.12 2.14 3dafA1 VAL 32 HG13 0.03 0.01 -0.15 -0.04 0.97 0.82 3dafA1 VAL 32 HG23 -0.12 0.03 -0.12 -0.04 0.95 0.70 3dafA1 GLY 33 H -0.03 0.32 -0.52 -0.55 8.43 7.65 3dafA1 GLY 33 HA2 -0.03 -0.02 0.30 -0.51 4.01 3.76 3dafA1 GLY 33 HA3 -0.03 -0.02 0.40 -0.51 4.01 3.86 3dafA1 LYS 34 H -0.07 0.40 -0.19 -0.55 8.42 8.00 3dafA1 LYS 34 HA -0.07 0.19 0.87 -0.75 4.32 4.56 3dafA1 LYS 34 HB2 -0.21 -0.01 0.08 -0.04 1.87 1.68 3dafA1 LYS 34 HB3 -0.15 -0.11 0.06 -0.04 1.79 1.55 3dafA1 LYS 34 HG2 -0.11 0.09 -0.12 -0.04 1.46 1.29 3dafA1 LYS 34 HG3 -0.20 0.21 -0.23 -0.04 1.46 1.19 3dafA1 LYS 34 HD2 -0.71 0.03 -0.05 -0.04 1.69 0.92 3dafA1 LYS 34 HD3 -0.16 -0.08 -0.02 -0.04 1.68 1.38 3dafA1 LYS 34 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.88 3dafA1 LYS 34 HE3 -0.04 0.07 -0.03 -0.04 2.99 2.95 3dafA1 PRO 35 HA -0.04 0.08 0.24 -0.51 4.44 4.22 3dafA1 PRO 35 HB2 -0.03 0.00 -0.01 -0.04 2.28 2.21 3dafA1 PRO 35 HB3 -0.02 -0.05 -0.05 -0.04 2.02 1.86 3dafA1 PRO 35 HG2 -0.02 0.04 0.02 -0.04 2.03 2.02 3dafA1 PRO 35 HG3 -0.02 0.08 -0.04 -0.04 2.03 2.00 3dafA1 PRO 35 HD2 -0.03 0.10 0.14 -0.04 3.68 3.84 3dafA1 PRO 35 HD3 -0.04 0.37 -0.20 -0.04 3.65 3.74 3dafA1 GLU 36 H -0.04 0.20 -0.32 -0.55 8.60 7.89 3dafA1 GLU 36 HA -0.03 0.01 0.26 -0.75 4.29 3.77 3dafA1 GLU 36 HB2 -0.03 0.13 -0.03 -0.04 2.09 2.12 3dafA1 GLU 36 HB3 -0.01 -0.02 -0.10 -0.04 1.99 1.81 3dafA1 GLU 36 HG2 -0.00 0.06 0.02 -0.04 2.34 2.37 3dafA1 GLU 36 HG3 -0.01 -0.06 0.02 -0.04 2.34 2.25 3dafA1 ILE 37 H -0.05 0.52 -0.36 -0.55 8.25 7.81 3dafA1 ILE 37 HA -0.01 -0.00 0.32 -0.75 4.18 3.74 3dafA1 ILE 37 HB -0.04 0.12 0.06 -0.04 1.89 1.98 3dafA1 ILE 37 HG12 -0.00 -0.05 -0.01 -0.04 1.49 1.39 3dafA1 ILE 37 HG13 -0.09 -0.05 0.01 -0.04 1.21 1.03 3dafA1 ILE 37 HG23 0.02 0.01 -0.09 -0.04 0.93 0.82 3dafA1 ILE 37 HD13 -0.22 0.03 -0.09 -0.04 0.88 0.56 3dafA1 ALA 38 H -0.05 0.50 -0.28 -0.55 8.40 8.02 3dafA1 ALA 38 HA -0.03 0.04 -0.10 -0.75 4.34 3.49 3dafA1 ALA 38 HB3 -0.09 -0.01 0.03 -0.04 1.41 1.31 3dafA1 LEU 39 H -0.09 0.37 -0.51 -0.55 8.37 7.60 3dafA1 LEU 39 HA -0.55 0.11 0.70 -0.75 4.35 3.85 3dafA1 LEU 39 HB2 -0.08 0.13 -0.10 -0.04 1.64 1.55 3dafA1 LEU 39 HB3 -0.15 -0.12 -0.06 -0.04 1.64 1.27 3dafA1 LEU 39 HG -0.13 -0.06 -0.13 -0.04 1.64 1.28 3dafA1 LEU 39 HD13 -0.03 0.05 -0.01 -0.04 0.93 0.89 3dafA1 LEU 39 HD23 -0.27 -0.02 -0.22 -0.04 0.89 0.35 3dafA1 THR 40 H 0.03 0.50 -0.25 -0.55 8.28 8.01 3dafA1 THR 40 HA 0.04 0.00 0.35 -0.75 4.39 4.03 3dafA1 THR 40 HB -0.02 -0.18 -0.18 -0.04 4.32 3.89 3dafA1 THR 40 HG23 0.01 0.03 -0.09 -0.04 1.22 1.13 3dafA1 HIS 41 H -0.20 0.22 0.20 -0.55 8.41 8.08 3dafA1 HIS 41 HA 0.01 0.12 0.64 -0.75 4.63 4.65 3dafA1 HIS 41 HB2 0.11 -0.09 0.11 -0.04 3.26 3.35 3dafA1 HIS 41 HB3 0.07 0.17 -0.19 -0.04 3.20 3.21 3dafA1 HIS 41 HD2 -0.23 -0.02 0.05 -0.04 6.97 6.73 3dafA1 HIS 41 HE1 -0.32 -0.15 -0.63 -0.04 7.75 6.60 3dafA1 SER 42 H 0.09 0.05 0.16 -0.55 8.46 8.21 3dafA1 SER 42 HA -0.48 0.06 0.40 -0.75 4.49 3.72 3dafA1 SER 42 HB2 -0.39 0.27 -0.09 -0.04 3.95 3.70 3dafA1 SER 42 HB3 -0.84 -0.01 0.15 -0.04 3.93 3.19 3dafA1 SER 43 H -1.45 0.21 0.12 -0.55 8.46 6.80 3dafA1 SER 43 HA -0.85 0.05 0.41 -0.75 4.49 3.35 3dafA1 SER 43 HB2 -0.17 0.02 0.03 -0.04 3.95 3.79 3dafA1 SER 43 HB3 -0.88 -0.04 0.04 -0.04 3.93 3.01 3dafA1 ILE 44 H -0.38 0.32 -0.14 -0.55 8.25 7.50 3dafA1 ILE 44 HA -0.09 0.09 0.61 -0.75 4.18 4.03 3dafA1 ILE 44 HB -0.16 -0.06 0.14 -0.04 1.89 1.77 3dafA1 ILE 44 HG12 -0.14 0.16 0.16 -0.04 1.49 1.63 3dafA1 ILE 44 HG13 -0.06 -0.01 0.07 -0.04 1.21 1.17 3dafA1 ILE 44 HG23 -0.04 0.02 -0.05 -0.04 0.93 0.82 3dafA1 ILE 44 HD13 -0.08 -0.03 -0.05 -0.04 0.88 0.68 3dafA1 THR 45 H -0.18 0.24 -0.45 -0.55 8.28 7.34 3dafA1 THR 45 HA 0.01 0.10 0.38 -0.75 4.39 4.13 3dafA1 THR 45 HB -0.11 0.09 -0.19 -0.04 4.32 4.07 3dafA1 THR 45 HG23 0.06 0.05 -0.35 -0.04 1.22 0.94 3dafA1 TYR 46 H -0.11 0.24 -0.26 -0.55 8.29 7.61 3dafA1 TYR 46 HA 0.06 0.09 0.26 -0.75 4.56 4.22 3dafA1 TYR 46 HB2 -0.08 0.11 0.10 -0.04 3.06 3.14 3dafA1 TYR 46 HB3 0.03 0.02 -0.19 -0.04 2.98 2.80 3dafA1 TYR 46 HD2 0.12 0.02 -0.09 -0.04 7.15 7.16 3dafA1 TYR 46 HE2 0.33 0.06 -0.02 -0.04 6.85 7.18 3dafA1 GLY 47 H 0.05 0.48 -0.26 -0.55 8.43 8.15 3dafA1 GLY 47 HA2 0.01 -0.00 0.34 -0.51 4.01 3.85 3dafA1 GLY 47 HA3 -0.00 0.02 0.23 -0.51 4.01 3.75 3dafA1 ALA 48 H 0.04 0.56 -0.17 -0.55 8.40 8.28 3dafA1 ALA 48 HA 0.12 0.11 0.37 -0.75 4.34 4.20 3dafA1 ALA 48 HB3 0.10 -0.01 0.07 -0.04 1.41 1.53 3dafA1 GLU 49 H 0.09 0.54 -0.14 -0.55 8.60 8.54 3dafA1 GLU 49 HA 0.08 0.03 0.48 -0.75 4.29 4.13 3dafA1 GLU 49 HB2 0.11 0.04 0.06 -0.04 2.09 2.26 3dafA1 GLU 49 HB3 0.07 0.03 -0.05 -0.04 1.99 2.00 3dafA1 GLU 49 HG2 0.07 0.04 0.03 -0.04 2.34 2.44 3dafA1 GLU 49 HG3 0.09 -0.06 -0.01 -0.04 2.34 2.31 3dafA1 LEU 50 H 0.03 0.47 -0.25 -0.55 8.37 8.08 3dafA1 LEU 50 HA -0.02 -0.01 0.36 -0.75 4.35 3.93 3dafA1 LEU 50 HB2 -0.04 0.07 0.09 -0.04 1.64 1.72 3dafA1 LEU 50 HB3 -0.07 -0.04 -0.06 -0.04 1.64 1.43 3dafA1 LEU 50 HG -0.02 0.06 -0.05 -0.04 1.64 1.59 3dafA1 LEU 50 HD13 -0.17 -0.04 -0.20 -0.04 0.93 0.47 3dafA1 LEU 50 HD23 -0.10 -0.02 -0.11 -0.04 0.89 0.61 3dafA1 LEU 51 H -0.07 0.55 -0.10 -0.55 8.37 8.20 3dafA1 LEU 51 HA -0.13 0.09 0.28 -0.75 4.35 3.83 3dafA1 LEU 51 HB2 -0.17 -0.10 -0.01 -0.04 1.64 1.32 3dafA1 LEU 51 HB3 -0.41 0.05 0.05 -0.04 1.64 1.29 3dafA1 LEU 51 HG -0.50 0.03 -0.20 -0.04 1.64 0.92 3dafA1 LEU 51 HD13 -0.13 0.01 -0.17 -0.04 0.93 0.60 3dafA1 LEU 51 HD23 -0.20 -0.01 -0.08 -0.04 0.89 0.55 3dafA1 HIS 52 H -0.04 0.40 -0.23 -0.55 8.41 8.00 3dafA1 HIS 52 HA -0.01 0.17 0.68 -0.75 4.63 4.72 3dafA1 HIS 52 HB2 0.00 0.08 0.06 -0.04 3.26 3.36 3dafA1 HIS 52 HB3 -0.00 -0.06 0.03 -0.04 3.20 3.12 3dafA1 HIS 52 HD2 -0.00 -0.03 0.10 -0.04 6.97 6.99 3dafA1 HIS 52 HE1 -0.01 -0.07 -0.09 -0.04 7.75 7.54 3dafA1 LEU 53 H 0.04 0.46 -0.10 -0.55 8.37 8.21 3dafA1 LEU 53 HA 0.03 0.12 0.67 -0.75 4.35 4.42 3dafA1 LEU 53 HB2 0.03 0.28 0.10 -0.04 1.64 2.00 3dafA1 LEU 53 HB3 0.01 -0.04 -0.09 -0.04 1.64 1.48 3dafA1 LEU 53 HG 0.06 -0.08 -0.08 -0.04 1.64 1.50 3dafA1 LEU 53 HD13 0.03 0.01 0.05 -0.04 0.93 0.98 3dafA1 LEU 53 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 3dafA1 VAL 54 H -0.01 0.37 -0.15 -0.55 8.24 7.90 3dafA1 VAL 54 HA -0.02 0.14 0.79 -0.75 4.13 4.30 3dafA1 VAL 54 HB -0.03 0.18 0.16 -0.04 2.12 2.39 3dafA1 VAL 54 HG13 -0.03 -0.08 -0.08 -0.04 0.97 0.74 3dafA1 VAL 54 HG23 -0.02 -0.00 -0.07 -0.04 0.95 0.82 3dafA1 PRO 55 HA -0.01 0.16 0.21 -0.51 4.44 4.29 3dafA1 PRO 55 HB2 -0.01 -0.05 0.04 -0.04 2.28 2.22 3dafA1 PRO 55 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 3dafA1 PRO 55 HG2 -0.01 -0.04 0.08 -0.04 2.03 2.02 3dafA1 PRO 55 HG3 -0.01 0.09 0.07 -0.04 2.03 2.13 3dafA1 PRO 55 HD2 -0.02 -0.02 0.18 -0.04 3.68 3.78 3dafA1 PRO 55 HD3 -0.01 0.39 0.31 -0.04 3.65 4.30 3dafA1 ASP 56 H -0.02 0.02 -0.16 -0.55 8.40 7.69 3dafA1 ASP 56 HA -0.02 0.08 0.29 -0.75 4.63 4.23 3dafA1 ASP 56 HB2 -0.02 -0.09 0.05 -0.04 2.71 2.62 3dafA1 ASP 56 HB3 -0.02 -0.01 -0.10 -0.04 2.70 2.53 3dafA1 VAL 57 H -0.03 0.25 -0.46 -0.55 8.24 7.45 3dafA1 VAL 57 HA -0.04 0.07 0.72 -0.75 4.13 4.12 3dafA1 VAL 57 HB -0.05 0.39 0.10 -0.04 2.12 2.51 3dafA1 VAL 57 HG13 -0.07 -0.06 -0.36 -0.04 0.97 0.44 3dafA1 VAL 57 HG23 -0.05 -0.09 -0.10 -0.04 0.95 0.67 3dafA1 LYS 58 H -0.04 0.56 0.37 -0.55 8.42 8.75 3dafA1 LYS 58 HA -0.04 0.19 0.75 -0.75 4.32 4.46 3dafA1 LYS 58 HB2 -0.03 0.04 0.10 -0.04 1.87 1.94 3dafA1 LYS 58 HB3 -0.03 -0.13 0.07 -0.04 1.79 1.65 3dafA1 LYS 58 HG2 -0.03 0.15 -0.35 -0.04 1.46 1.19 3dafA1 LYS 58 HG3 -0.02 -0.04 0.01 -0.04 1.46 1.36 3dafA1 LYS 58 HD2 -0.02 -0.13 -0.01 -0.04 1.69 1.49 3dafA1 LYS 58 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 3dafA1 LYS 58 HE2 -0.02 -0.13 -0.02 -0.04 2.99 2.79 3dafA1 LYS 58 HE3 -0.02 0.34 -0.08 -0.04 2.99 3.18 3dafA1 GLU 59 H -0.05 0.32 0.27 -0.55 8.60 8.60 3dafA1 GLU 59 HA -0.05 0.17 0.82 -0.75 4.29 4.48 3dafA1 GLU 59 HB2 -0.04 0.07 -0.13 -0.04 2.09 1.96 3dafA1 GLU 59 HB3 -0.04 -0.04 0.06 -0.04 1.99 1.93 3dafA1 GLU 59 HG2 -0.04 -0.05 -0.36 -0.04 2.34 1.84 3dafA1 GLU 59 HG3 -0.04 0.01 -0.02 -0.04 2.34 2.25 3dafA1 VAL 60 H -0.06 0.28 0.15 -0.55 8.24 8.06 3dafA1 VAL 60 HA -0.05 0.35 0.98 -0.75 4.13 4.65 3dafA1 VAL 60 HB -0.06 -0.01 0.08 -0.04 2.12 2.08 3dafA1 VAL 60 HG13 -0.04 -0.04 -0.18 -0.04 0.97 0.68 3dafA1 VAL 60 HG23 -0.07 0.02 -0.18 -0.04 0.95 0.68 3dafA1 ILE 61 H -0.04 0.63 0.31 -0.55 8.25 8.60 3dafA1 ILE 61 HA -0.07 0.25 1.02 -0.75 4.18 4.62 3dafA1 ILE 61 HB -0.05 0.01 -0.10 -0.04 1.89 1.70 3dafA1 ILE 61 HG12 -0.06 -0.09 -0.49 -0.04 1.49 0.81 3dafA1 ILE 61 HG13 -0.09 -0.01 -0.42 -0.04 1.21 0.65 3dafA1 ILE 61 HG23 -0.04 0.02 0.01 -0.04 0.93 0.88 3dafA1 ILE 61 HD13 -0.05 0.00 -0.25 -0.04 0.88 0.54 3dafA1 VAL 62 H -0.09 0.80 0.29 -0.55 8.24 8.70 3dafA1 VAL 62 HA 0.01 0.26 0.98 -0.75 4.13 4.63 3dafA1 VAL 62 HB -0.02 -0.04 0.13 -0.04 2.12 2.15 3dafA1 VAL 62 HG13 0.11 -0.02 -0.22 -0.04 0.97 0.79 3dafA1 VAL 62 HG23 -0.03 0.02 -0.12 -0.04 0.95 0.78 3dafA1 SER 63 H 0.04 0.73 0.35 -0.55 8.46 9.04 3dafA1 SER 63 HA 0.09 0.39 0.94 -0.75 4.49 5.15 3dafA1 SER 63 HB2 -0.01 0.05 -0.22 -0.04 3.95 3.73 3dafA1 SER 63 HB3 -0.01 -0.04 -0.04 -0.04 3.93 3.81 3dafA1 ASP 64 H 0.33 0.64 0.27 -0.55 8.40 9.09 3dafA1 ASP 64 HA 0.10 0.12 0.62 -0.75 4.63 4.72 3dafA1 ASP 64 HB2 0.11 0.05 -0.24 -0.04 2.71 2.60 3dafA1 ASP 64 HB3 -0.24 -0.01 0.02 -0.04 2.70 2.42 3dafA1 PRO 65 HA 0.07 0.15 0.59 -0.51 4.44 4.74 3dafA1 PRO 65 HB2 0.02 0.04 0.00 -0.04 2.28 2.30 3dafA1 PRO 65 HB3 0.04 0.09 0.10 -0.04 2.02 2.22 3dafA1 PRO 65 HG2 0.05 0.06 0.08 -0.04 2.03 2.19 3dafA1 PRO 65 HG3 0.07 0.09 0.10 -0.04 2.03 2.24 3dafA1 PRO 65 HD2 0.05 0.05 0.23 -0.04 3.68 3.97 3dafA1 PRO 65 HD3 0.08 0.13 0.15 -0.04 3.65 3.97 3dafA1 CYS 66 H -0.10 -0.00 -0.31 -0.55 8.50 7.55 3dafA1 CYS 66 HA -0.07 0.33 0.33 -0.75 4.58 4.42 3dafA1 CYS 66 HB2 -0.18 -0.04 -0.22 -0.04 2.97 2.49 3dafA1 CYS 66 HB3 -0.13 -0.00 -0.05 -0.04 2.97 2.75 3dafA1 PHE 67 H -0.15 0.29 -0.35 -0.55 8.34 7.59 3dafA1 PHE 67 HA 0.02 0.06 0.45 -0.75 4.62 4.40 3dafA1 PHE 67 HB2 0.01 0.09 -0.13 -0.04 3.15 3.07 3dafA1 PHE 67 HB3 0.02 -0.00 -0.03 -0.04 3.06 3.01 3dafA1 PHE 67 HD2 0.01 0.11 0.08 -0.04 7.28 7.45 3dafA1 PHE 67 HE2 -0.16 -0.03 -0.11 -0.04 7.38 7.04 3dafA1 PHE 67 HZ -0.23 -0.00 -0.04 -0.04 7.32 7.01 3dafA1 ALA 68 H 0.07 0.51 -0.37 -0.55 8.40 8.07 3dafA1 ALA 68 HA 0.08 0.21 0.91 -0.75 4.34 4.78 3dafA1 ALA 68 HB3 0.06 -0.03 0.09 -0.04 1.41 1.49 3dafA1 GLU 69 H 0.02 0.37 -0.10 -0.55 8.60 8.34 3dafA1 GLU 69 HA 0.02 0.13 0.81 -0.75 4.29 4.51 3dafA1 GLU 69 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 3dafA1 GLU 69 HB3 0.01 0.05 0.07 -0.04 1.99 2.08 3dafA1 GLU 69 HG2 0.02 0.08 -0.21 -0.04 2.34 2.19 3dafA1 GLU 69 HG3 0.00 -0.04 -0.33 -0.04 2.34 1.93 3dafA1 GLU 70 H 0.01 0.20 0.17 -0.55 8.60 8.44 3dafA1 GLU 70 HA 0.02 0.19 0.68 -0.75 4.29 4.43 3dafA1 GLU 70 HB2 0.02 -0.00 -0.01 -0.04 2.09 2.05 3dafA1 GLU 70 HB3 0.01 -0.02 0.12 -0.04 1.99 2.06 3dafA1 GLU 70 HG2 0.01 -0.04 0.00 -0.04 2.34 2.28 3dafA1 GLU 70 HG3 0.02 0.02 0.00 -0.04 2.34 2.33 3dafA1 PRO 71 HA 0.02 0.02 0.38 -0.51 4.44 4.34 3dafA1 PRO 71 HB2 0.02 0.02 -0.11 -0.04 2.28 2.18 3dafA1 PRO 71 HB3 0.02 -0.02 0.07 -0.04 2.02 2.06 3dafA1 PRO 71 HG2 0.02 0.02 0.05 -0.04 2.03 2.07 3dafA1 PRO 71 HG3 0.02 0.03 0.07 -0.04 2.03 2.10 3dafA1 PRO 71 HD2 0.01 0.15 0.29 -0.04 3.68 4.09 3dafA1 PRO 71 HD3 0.01 0.06 0.12 -0.04 3.65 3.81 3dafA1 GLY 72 H 0.00 0.65 -0.01 -0.55 8.43 8.53 3dafA1 GLY 72 HA2 -0.04 -0.02 0.23 -0.51 4.01 3.67 3dafA1 GLY 72 HA3 -0.01 0.30 0.44 -0.51 4.01 4.23 3dafA1 LEU 73 H -0.08 0.20 0.06 -0.55 8.37 8.01 3dafA1 LEU 73 HA -0.08 0.07 0.63 -0.75 4.35 4.21 3dafA1 LEU 73 HB2 -0.43 -0.09 0.02 -0.04 1.64 1.10 3dafA1 LEU 73 HB3 -0.01 0.01 0.09 -0.04 1.64 1.70 3dafA1 LEU 73 HG -0.17 0.16 -0.01 -0.04 1.64 1.58 3dafA1 LEU 73 HD13 -0.70 -0.03 -0.05 -0.04 0.93 0.11 3dafA1 LEU 73 HD23 -0.21 -0.01 -0.24 -0.04 0.89 0.39 3dafA1 VAL 74 H 0.06 0.64 0.33 -0.55 8.24 8.71 3dafA1 VAL 74 HA 0.05 0.15 0.64 -0.75 4.13 4.23 3dafA1 VAL 74 HB 0.07 -0.09 0.00 -0.04 2.12 2.05 3dafA1 VAL 74 HG13 0.05 -0.01 -0.24 -0.04 0.97 0.73 3dafA1 VAL 74 HG23 0.03 0.08 -0.20 -0.04 0.95 0.82 3dafA1 VAL 75 H 0.07 0.24 0.08 -0.55 8.24 8.08 3dafA1 VAL 75 HA 0.11 0.26 0.86 -0.75 4.13 4.61 3dafA1 VAL 75 HB 0.08 0.01 0.00 -0.04 2.12 2.18 3dafA1 VAL 75 HG13 0.07 -0.05 -0.57 -0.04 0.97 0.39 3dafA1 VAL 75 HG23 0.13 -0.01 -0.37 -0.04 0.95 0.66 3dafA1 ILE 76 H 0.09 0.70 0.26 -0.55 8.25 8.75 3dafA1 ILE 76 HA 0.04 0.07 0.77 -0.75 4.18 4.31 3dafA1 ILE 76 HB 0.11 0.04 0.19 -0.04 1.89 2.19 3dafA1 ILE 76 HG12 0.06 0.03 -0.05 -0.04 1.49 1.50 3dafA1 ILE 76 HG13 0.08 0.02 -0.08 -0.04 1.21 1.19 3dafA1 ILE 76 HG23 0.13 -0.03 -0.08 -0.04 0.93 0.91 3dafA1 ILE 76 HD13 0.10 -0.01 -0.09 -0.04 0.88 0.85 3dafA1 ASP 77 H -0.01 0.19 0.09 -0.55 8.40 8.11 3dafA1 ASP 77 HA 0.02 0.38 0.86 -0.75 4.63 5.14 3dafA1 ASP 77 HB2 -0.00 0.02 0.12 -0.04 2.71 2.80 3dafA1 ASP 77 HB3 0.02 0.00 -0.13 -0.04 2.70 2.54 3dafA1 GLU 78 H -0.16 0.07 -0.20 -0.55 8.60 7.76 3dafA1 GLU 78 HA -0.18 0.16 0.39 -0.75 4.29 3.91 3dafA1 GLU 78 HB2 -0.33 0.02 0.11 -0.04 2.09 1.85 3dafA1 GLU 78 HB3 -0.22 -0.02 0.05 -0.04 1.99 1.76 3dafA1 GLU 78 HG2 -0.55 -0.05 -0.06 -0.04 2.34 1.65 3dafA1 GLU 78 HG3 -1.51 0.02 -0.24 -0.04 2.34 0.57 3dafA1 PHE 79 H -0.05 0.16 -0.40 -0.55 8.34 7.50 3dafA1 PHE 79 HA -0.03 0.14 1.01 -0.75 4.62 4.98 3dafA1 PHE 79 HB2 -0.11 0.05 -0.01 -0.04 3.15 3.04 3dafA1 PHE 79 HB3 -0.08 -0.00 -0.09 -0.04 3.06 2.84 3dafA1 PHE 79 HD2 -0.04 0.04 -0.06 -0.04 7.28 7.18 3dafA1 PHE 79 HE2 0.00 0.00 -0.11 -0.04 7.38 7.24 3dafA1 PHE 79 HZ 0.02 0.09 -0.21 -0.04 7.32 7.17 3dafA1 ASP 80 H 0.08 0.15 0.10 -0.55 8.40 8.19 3dafA1 ASP 80 HA 0.01 0.22 0.52 -0.75 4.63 4.63 3dafA1 ASP 80 HB2 0.01 0.13 0.09 -0.04 2.71 2.90 3dafA1 ASP 80 HB3 0.03 -0.08 0.18 -0.04 2.70 2.79 3dafA1 PRO 81 HA -0.06 0.08 0.33 -0.51 4.44 4.27 3dafA1 PRO 81 HB2 -0.04 0.05 -0.20 -0.04 2.28 2.05 3dafA1 PRO 81 HB3 -0.05 0.10 -0.06 -0.04 2.02 1.97 3dafA1 PRO 81 HG2 -0.02 -0.04 0.04 -0.04 2.03 1.97 3dafA1 PRO 81 HG3 -0.02 0.08 -0.02 -0.04 2.03 2.03 3dafA1 PRO 81 HD2 -0.01 0.06 0.26 -0.04 3.68 3.96 3dafA1 PRO 81 HD3 -0.01 0.35 0.22 -0.04 3.65 4.17 3dafA1 LYS 82 H -0.01 0.14 -0.21 -0.55 8.42 7.79 3dafA1 LYS 82 HA -0.01 0.13 0.39 -0.75 4.32 4.08 3dafA1 LYS 82 HB2 -0.00 -0.02 0.05 -0.04 1.87 1.86 3dafA1 LYS 82 HB3 0.00 0.05 -0.01 -0.04 1.79 1.79 3dafA1 LYS 82 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.43 3dafA1 LYS 82 HG3 -0.01 -0.02 -0.00 -0.04 1.46 1.39 3dafA1 LYS 82 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 3dafA1 LYS 82 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.66 3dafA1 LYS 82 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 3dafA1 LYS 82 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 3dafA1 GLU 83 H 0.01 0.10 -0.25 -0.55 8.60 7.92 3dafA1 GLU 83 HA 0.03 0.09 0.52 -0.75 4.29 4.17 3dafA1 GLU 83 HB2 0.04 0.05 0.13 -0.04 2.09 2.28 3dafA1 GLU 83 HB3 0.05 0.03 -0.01 -0.04 1.99 2.01 3dafA1 GLU 83 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 3dafA1 GLU 83 HG3 0.02 -0.06 0.00 -0.04 2.34 2.26 3dafA1 VAL 84 H 0.01 0.51 -0.15 -0.55 8.24 8.05 3dafA1 VAL 84 HA 0.09 -0.01 0.40 -0.75 4.13 3.85 3dafA1 VAL 84 HB -0.10 0.11 0.04 -0.04 2.12 2.13 3dafA1 VAL 84 HG13 -0.23 0.00 -0.13 -0.04 0.97 0.57 3dafA1 VAL 84 HG23 -0.10 0.03 -0.12 -0.04 0.95 0.72 3dafA1 MET 85 H 0.00 0.64 -0.15 -0.55 8.47 8.41 3dafA1 MET 85 HA 0.03 0.00 0.43 -0.75 4.52 4.23 3dafA1 MET 85 HB2 0.01 0.07 0.16 -0.04 2.15 2.35 3dafA1 MET 85 HB3 0.01 -0.00 -0.02 -0.04 2.03 1.98 3dafA1 MET 85 HG2 -0.02 -0.01 0.08 -0.04 2.63 2.64 3dafA1 MET 85 HG3 -0.04 0.08 0.07 -0.04 2.56 2.63 3dafA1 MET 85 HE3 -0.01 0.05 -0.13 -0.04 2.10 1.97 3dafA1 GLU 86 H 0.04 0.51 -0.18 -0.55 8.60 8.42 3dafA1 GLU 86 HA 0.03 0.03 0.36 -0.75 4.29 3.96 3dafA1 GLU 86 HB2 0.03 0.08 0.19 -0.04 2.09 2.35 3dafA1 GLU 86 HB3 0.02 -0.01 -0.07 -0.04 1.99 1.89 3dafA1 GLU 86 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 3dafA1 GLU 86 HG3 0.01 -0.03 -0.00 -0.04 2.34 2.28 3dafA1 ALA 87 H 0.07 0.53 -0.22 -0.55 8.40 8.22 3dafA1 ALA 87 HA 0.00 0.03 0.29 -0.75 4.34 3.91 3dafA1 ALA 87 HB3 0.00 0.04 0.05 -0.04 1.41 1.45 3dafA1 HIS 88 H 0.22 0.51 -0.24 -0.55 8.41 8.37 3dafA1 HIS 88 HA 0.03 -0.05 0.36 -0.75 4.63 4.23 3dafA1 HIS 88 HB2 0.04 0.15 0.15 -0.04 3.26 3.56 3dafA1 HIS 88 HB3 0.05 -0.01 -0.01 -0.04 3.20 3.19 3dafA1 HIS 88 HD2 0.08 -0.01 -0.03 -0.04 6.97 6.97 3dafA1 HIS 88 HE1 0.09 0.00 0.02 -0.04 7.75 7.82 3dafA1 LEU 89 H 0.11 0.76 0.02 -0.55 8.37 8.71 3dafA1 LEU 89 HA 0.06 0.06 0.35 -0.75 4.35 4.07 3dafA1 LEU 89 HB2 0.04 0.07 0.05 -0.04 1.64 1.76 3dafA1 LEU 89 HB3 0.04 -0.02 0.07 -0.04 1.64 1.68 3dafA1 LEU 89 HG 0.07 0.05 0.07 -0.04 1.64 1.78 3dafA1 LEU 89 HD13 0.02 0.02 -0.08 -0.04 0.93 0.85 3dafA1 LEU 89 HD23 0.06 -0.02 -0.14 -0.04 0.89 0.74 3dafA1 SER 90 H 0.04 0.42 -0.33 -0.55 8.46 8.03 3dafA1 SER 90 HA 0.02 0.10 0.70 -0.75 4.49 4.56 3dafA1 SER 90 HB2 0.01 -0.07 0.13 -0.04 3.95 3.97 3dafA1 SER 90 HB3 0.02 0.05 0.11 -0.04 3.93 4.06 3dafA1 GLY 91 H 0.02 0.41 -0.47 -0.55 8.43 7.85 3dafA1 GLY 91 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 3dafA1 GLY 91 HA3 0.01 0.06 0.53 -0.51 4.01 4.09 3dafA1 ASN 92 H -0.02 0.44 -0.11 -0.55 8.53 8.29 3dafA1 ASN 92 HA -0.04 0.17 0.91 -0.75 4.76 5.05 3dafA1 ASN 92 HB2 -0.02 0.03 0.16 -0.04 2.88 3.00 3dafA1 ASN 92 HB3 -0.03 -0.13 0.15 -0.04 2.79 2.74 3dafA1 ASN 92 HD21 -0.00 0.05 -0.10 -0.04 7.03 6.94 3dafA1 ASN 92 HD22 -0.00 -0.02 -0.10 -0.04 7.74 7.57 3dafA1 PRO 93 HA -0.55 0.04 0.23 -0.51 4.44 3.65 3dafA1 PRO 93 HB2 -0.21 -0.01 -0.02 -0.04 2.28 2.00 3dafA1 PRO 93 HB3 -0.59 -0.01 0.08 -0.04 2.02 1.47 3dafA1 PRO 93 HG2 -0.06 0.01 0.03 -0.04 2.03 1.96 3dafA1 PRO 93 HG3 -0.03 0.07 0.03 -0.04 2.03 2.06 3dafA1 PRO 93 HD2 -0.05 0.30 -0.23 -0.04 3.68 3.66 3dafA1 PRO 93 HD3 -0.07 0.20 0.00 -0.04 3.65 3.74 3dafA1 GLU 94 H -0.07 0.22 -0.31 -0.55 8.60 7.89 3dafA1 GLU 94 HA -0.03 -0.00 0.48 -0.75 4.29 3.98 3dafA1 GLU 94 HB2 -0.02 0.06 0.04 -0.04 2.09 2.13 3dafA1 GLU 94 HB3 -0.01 0.03 0.14 -0.04 1.99 2.11 3dafA1 GLU 94 HG2 -0.02 -0.03 -0.01 -0.04 2.34 2.23 3dafA1 GLU 94 HG3 -0.01 0.07 0.01 -0.04 2.34 2.37 3dafA1 SER 95 H -0.06 0.52 -0.44 -0.55 8.46 7.94 3dafA1 SER 95 HA -0.01 0.10 0.60 -0.75 4.49 4.43 3dafA1 SER 95 HB2 -0.00 -0.03 0.11 -0.04 3.95 3.99 3dafA1 SER 95 HB3 -0.02 0.01 0.11 -0.04 3.93 3.99 3dafA1 ILE 96 H -0.04 0.31 -0.13 -0.55 8.25 7.83 3dafA1 ILE 96 HA 0.02 0.19 0.92 -0.75 4.18 4.56 3dafA1 ILE 96 HB 0.02 0.04 -0.14 -0.04 1.89 1.77 3dafA1 ILE 96 HG12 0.01 -0.02 -0.08 -0.04 1.49 1.36 3dafA1 ILE 96 HG13 -0.08 -0.08 -0.08 -0.04 1.21 0.93 3dafA1 ILE 96 HG23 0.02 0.02 0.01 -0.04 0.93 0.93 3dafA1 ILE 96 HD13 0.13 0.00 0.03 -0.04 0.88 1.00 3dafA1 MET 97 H -0.02 0.39 0.23 -0.55 8.47 8.53 3dafA1 MET 97 HA 0.05 -0.01 0.31 -0.75 4.52 4.11 3dafA1 MET 97 HB2 0.01 0.03 0.06 -0.04 2.15 2.22 3dafA1 MET 97 HB3 0.06 0.05 -0.02 -0.04 2.03 2.08 3dafA1 MET 97 HG2 0.01 0.13 0.04 -0.04 2.63 2.77 3dafA1 MET 97 HG3 0.10 0.08 0.02 -0.04 2.56 2.72 3dafA1 MET 97 HE3 0.27 0.05 -0.04 -0.04 2.10 2.33 3dafA1 PRO 98 HA 0.03 0.07 0.40 -0.51 4.44 4.44 3dafA1 PRO 98 HB2 0.03 0.03 -0.02 -0.04 2.28 2.28 3dafA1 PRO 98 HB3 0.02 0.05 0.06 -0.04 2.02 2.10 3dafA1 PRO 98 HG2 0.01 0.16 0.06 -0.04 2.03 2.22 3dafA1 PRO 98 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 3dafA1 PRO 98 HD2 0.01 0.13 -0.30 -0.04 3.68 3.48 3dafA1 PRO 98 HD3 0.00 -0.03 0.11 -0.04 3.65 3.69 3dafA1 LYS 99 H 0.04 0.25 -0.32 -0.55 8.42 7.83 3dafA1 LYS 99 HA 0.09 0.05 0.45 -0.75 4.32 4.15 3dafA1 LYS 99 HB2 0.10 0.02 0.06 -0.04 1.87 2.01 3dafA1 LYS 99 HB3 0.13 0.14 0.10 -0.04 1.79 2.11 3dafA1 LYS 99 HG2 0.45 -0.03 -0.21 -0.04 1.46 1.63 3dafA1 LYS 99 HG3 0.16 -0.03 0.02 -0.04 1.46 1.57 3dafA1 LYS 99 HD2 0.11 0.01 0.00 -0.04 1.69 1.78 3dafA1 LYS 99 HD3 0.24 0.02 -0.01 -0.04 1.68 1.89 3dafA1 LYS 99 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 3dafA1 LYS 99 HE3 0.07 -0.02 -0.06 -0.04 2.99 2.94 3dafA1 ILE 100 H -0.10 0.46 -0.09 -0.55 8.25 7.97 3dafA1 ILE 100 HA -0.36 -0.01 0.40 -0.75 4.18 3.45 3dafA1 ILE 100 HB -0.12 0.10 0.13 -0.04 1.89 1.97 3dafA1 ILE 100 HG12 -2.24 -0.04 -0.03 -0.04 1.49 -0.86 3dafA1 ILE 100 HG13 -0.73 0.11 0.00 -0.04 1.21 0.56 3dafA1 ILE 100 HG23 -0.10 -0.02 -0.14 -0.04 0.93 0.63 3dafA1 ILE 100 HD13 -0.34 -0.02 -0.10 -0.04 0.88 0.38 3dafA1 ARG 101 H 0.04 0.73 -0.07 -0.55 8.46 8.61 3dafA1 ARG 101 HA 0.13 -0.08 0.32 -0.75 4.34 3.95 3dafA1 ARG 101 HB2 0.05 0.09 0.16 -0.04 1.90 2.15 3dafA1 ARG 101 HB3 0.04 0.08 0.05 -0.04 1.80 1.94 3dafA1 ARG 101 HG2 0.09 -0.13 0.05 -0.04 1.67 1.64 3dafA1 ARG 101 HG3 0.08 0.20 0.01 -0.04 1.67 1.92 3dafA1 ARG 101 HD2 0.03 0.00 -0.04 -0.04 3.22 3.17 3dafA1 ARG 101 HD3 0.02 0.09 0.08 -0.04 3.22 3.36 3dafA1 GLU 102 H 0.07 0.59 -0.15 -0.55 8.60 8.56 3dafA1 GLU 102 HA 0.05 0.02 0.32 -0.75 4.29 3.92 3dafA1 GLU 102 HB2 0.07 0.09 0.15 -0.04 2.09 2.35 3dafA1 GLU 102 HB3 0.05 -0.05 0.01 -0.04 1.99 1.96 3dafA1 GLU 102 HG2 0.04 0.15 0.07 -0.04 2.34 2.56 3dafA1 GLU 102 HG3 0.04 -0.04 -0.00 -0.04 2.34 2.30 3dafA1 VAL 103 H 0.14 0.60 -0.11 -0.55 8.24 8.31 3dafA1 VAL 103 HA 0.10 0.03 0.55 -0.75 4.13 4.06 3dafA1 VAL 103 HB 0.35 0.11 0.15 -0.04 2.12 2.69 3dafA1 VAL 103 HG13 0.14 -0.03 -0.13 -0.04 0.97 0.91 3dafA1 VAL 103 HG23 0.19 0.02 0.03 -0.04 0.95 1.15 3dafA1 VAL 104 H 0.14 0.70 -0.05 -0.55 8.24 8.48 3dafA1 VAL 104 HA 0.11 -0.01 0.47 -0.75 4.13 3.95 3dafA1 VAL 104 HB 0.16 0.15 0.11 -0.04 2.12 2.49 3dafA1 VAL 104 HG13 0.14 -0.03 -0.21 -0.04 0.97 0.83 3dafA1 VAL 104 HG23 0.18 0.03 -0.03 -0.04 0.95 1.09 3dafA1 LYS 105 H 0.07 0.66 -0.10 -0.55 8.42 8.49 3dafA1 LYS 105 HA 0.03 -0.03 0.36 -0.75 4.32 3.93 3dafA1 LYS 105 HB2 0.04 0.09 0.12 -0.04 1.87 2.08 3dafA1 LYS 105 HB3 0.02 -0.03 -0.02 -0.04 1.79 1.72 3dafA1 LYS 105 HG2 0.01 -0.06 -0.04 -0.04 1.46 1.33 3dafA1 LYS 105 HG3 0.02 -0.05 -0.06 -0.04 1.46 1.34 3dafA1 LYS 105 HD2 0.01 0.10 -0.23 -0.04 1.69 1.53 3dafA1 LYS 105 HD3 0.03 -0.01 -0.21 -0.04 1.68 1.45 3dafA1 LYS 105 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 3dafA1 LYS 105 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 3dafA1 ALA 106 H 0.05 0.48 -0.28 -0.55 8.40 8.11 3dafA1 ALA 106 HA 0.03 0.02 0.40 -0.75 4.34 4.04 3dafA1 ALA 106 HB3 0.04 0.03 0.11 -0.04 1.41 1.54 3dafA1 LYS 107 H 0.05 0.47 -0.16 -0.55 8.42 8.23 3dafA1 LYS 107 HA 0.03 0.04 0.48 -0.75 4.32 4.12 3dafA1 LYS 107 HB2 0.05 0.04 0.11 -0.04 1.87 2.04 3dafA1 LYS 107 HB3 0.06 0.06 0.14 -0.04 1.79 2.01 3dafA1 LYS 107 HG2 0.05 -0.06 -0.07 -0.04 1.46 1.34 3dafA1 LYS 107 HG3 0.04 -0.02 -0.19 -0.04 1.46 1.26 3dafA1 LYS 107 HD2 0.03 0.01 0.06 -0.04 1.69 1.75 3dafA1 LYS 107 HD3 0.03 -0.00 -0.00 -0.04 1.68 1.67 3dafA1 LYS 107 HE2 0.04 -0.04 -0.09 -0.04 2.99 2.86 3dafA1 LYS 107 HE3 0.03 0.01 -0.08 -0.04 2.99 2.91 3dafA1 ALA 108 H 0.04 0.59 -0.17 -0.55 8.40 8.31 3dafA1 ALA 108 HA 0.03 -0.01 0.28 -0.75 4.34 3.89 3dafA1 ALA 108 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 3dafA1 LYS 109 H 0.02 0.38 -0.33 -0.55 8.42 7.93 3dafA1 LYS 109 HA 0.01 -0.02 0.44 -0.75 4.32 4.00 3dafA1 LYS 109 HB2 0.02 0.25 0.14 -0.04 1.87 2.24 3dafA1 LYS 109 HB3 0.01 -0.04 -0.09 -0.04 1.79 1.64 3dafA1 LYS 109 HG2 0.01 -0.05 0.08 -0.04 1.46 1.45 3dafA1 LYS 109 HG3 0.01 0.03 0.06 -0.04 1.46 1.52 3dafA1 LYS 109 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 3dafA1 LYS 109 HD3 0.01 0.02 0.03 -0.04 1.68 1.71 3dafA1 LYS 109 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 3dafA1 LYS 109 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 3dafA1 GLU 110 H 0.02 0.44 -0.40 -0.55 8.60 8.11 3dafA1 GLU 110 HA 0.01 0.11 0.66 -0.75 4.29 4.31 3dafA1 GLU 110 HB2 0.01 -0.08 0.14 -0.04 2.09 2.12 3dafA1 GLU 110 HB3 0.02 -0.04 0.01 -0.04 1.99 1.94 3dafA1 GLU 110 HG2 0.02 0.50 0.15 -0.04 2.34 2.97 3dafA1 GLU 110 HG3 0.02 -0.07 -0.13 -0.04 2.34 2.12 3dafA1 LEU 111 H 0.02 0.43 -0.28 -0.55 8.37 7.99 3dafA1 LEU 111 HA 0.02 0.19 0.95 -0.75 4.35 4.75 3dafA1 LEU 111 HB2 0.02 -0.04 0.00 -0.04 1.64 1.58 3dafA1 LEU 111 HB3 0.02 0.05 -0.08 -0.04 1.64 1.59 3dafA1 LEU 111 HG 0.02 0.08 -0.24 -0.04 1.64 1.46 3dafA1 LEU 111 HD13 0.04 -0.06 -0.21 -0.04 0.93 0.66 3dafA1 LEU 111 HD23 0.02 0.01 -0.07 -0.04 0.89 0.82 3dafA1 PRO 112 HA 0.01 0.06 0.48 -0.51 4.44 4.48 3dafA1 PRO 112 HB2 0.01 0.02 0.00 -0.04 2.28 2.28 3dafA1 PRO 112 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 3dafA1 PRO 112 HG2 0.01 -0.07 -0.21 -0.04 2.03 1.73 3dafA1 PRO 112 HG3 0.01 0.09 0.05 -0.04 2.03 2.15 3dafA1 PRO 112 HD2 0.02 0.06 0.17 -0.04 3.68 3.89 3dafA1 PRO 112 HD3 0.01 0.18 0.19 -0.04 3.65 3.99 3dafA1 LYS 113 H 0.01 0.06 0.17 -0.55 8.42 8.10 3dafA1 LYS 113 HA 0.01 0.14 0.49 -0.75 4.32 4.21 3dafA1 LYS 113 HB2 0.01 -0.03 0.14 -0.04 1.87 1.95 3dafA1 LYS 113 HB3 0.01 0.03 0.15 -0.04 1.79 1.94 3dafA1 LYS 113 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 3dafA1 LYS 113 HG3 0.01 0.03 0.08 -0.04 1.46 1.54 3dafA1 LYS 113 HD2 0.00 -0.01 0.05 -0.04 1.69 1.70 3dafA1 LYS 113 HD3 0.00 -0.05 0.05 -0.04 1.68 1.65 3dafA1 LYS 113 HE2 0.00 0.04 0.03 -0.04 2.99 3.02 3dafA1 LYS 113 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 3dafA1 PRO 114 HA 0.02 -0.00 0.33 -0.51 4.44 4.27 3dafA1 PRO 114 HB2 0.04 -0.01 0.00 -0.04 2.28 2.27 3dafA1 PRO 114 HB3 0.05 -0.05 0.02 -0.04 2.02 2.00 3dafA1 PRO 114 HG2 0.05 -0.08 0.10 -0.04 2.03 2.06 3dafA1 PRO 114 HG3 0.05 0.08 0.18 -0.04 2.03 2.30 3dafA1 PRO 114 HD2 0.02 0.04 0.24 -0.04 3.68 3.95 3dafA1 PRO 114 HD3 0.02 0.17 0.27 -0.04 3.65 4.07 3dafA1 PRO 115 HA 0.01 -0.00 0.21 -0.51 4.44 4.15 3dafA1 PRO 115 HB2 0.00 -0.05 -0.05 -0.04 2.28 2.14 3dafA1 PRO 115 HB3 0.02 -0.04 0.07 -0.04 2.02 2.03 3dafA1 PRO 115 HG2 0.02 0.10 -0.07 -0.04 2.03 2.03 3dafA1 PRO 115 HG3 0.03 0.02 0.05 -0.04 2.03 2.09 3dafA1 PRO 115 HD2 0.02 0.13 0.18 -0.04 3.68 3.97 3dafA1 PRO 115 HD3 0.03 0.09 0.29 -0.04 3.65 4.02 3dafA1 LYS 116 H 0.01 0.38 -0.01 -0.55 8.42 8.25 3dafA1 LYS 116 HA 0.00 0.00 0.31 -0.75 4.32 3.88 3dafA1 LYS 116 HB2 0.01 0.17 0.01 -0.04 1.87 2.03 3dafA1 LYS 116 HB3 0.01 0.06 0.02 -0.04 1.79 1.85 3dafA1 LYS 116 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 3dafA1 LYS 116 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 3dafA1 LYS 116 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 3dafA1 LYS 116 HD3 0.01 0.06 0.05 -0.04 1.68 1.76 3dafA1 LYS 116 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 3dafA1 LYS 116 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 3dafA1 ALA 117 H 0.01 0.29 -0.46 -0.55 8.40 7.69 3dafA1 ALA 117 HA -0.00 0.27 0.55 -0.75 4.34 4.40 3dafA1 ALA 117 HB3 0.02 0.10 -0.06 -0.04 1.41 1.42 3dafA1 CYS 118 H 0.00 0.57 0.02 -0.55 8.50 8.54 3dafA1 CYS 118 HA 0.07 0.05 0.70 -0.75 4.58 4.64 3dafA1 CYS 118 HB2 0.01 -0.04 0.00 -0.04 2.97 2.90 3dafA1 CYS 118 HB3 0.20 0.26 0.00 -0.04 2.97 3.39 3dafA1 ILE 119 H 0.08 -0.02 0.18 -0.55 8.25 7.93 3dafA1 ILE 119 HA 0.13 0.31 0.62 -0.75 4.18 4.48 3dafA1 ILE 119 HB 0.04 -0.28 0.17 -0.04 1.89 1.78 3dafA1 ILE 119 HG12 0.06 0.12 -0.12 -0.04 1.49 1.50 3dafA1 ILE 119 HG13 0.05 -0.05 -0.14 -0.04 1.21 1.03 3dafA1 ILE 119 HG23 0.08 0.02 -0.14 -0.04 0.93 0.86 3dafA1 ILE 119 HD13 0.04 0.01 -0.08 -0.04 0.88 0.81 3dafA1 HIS 120 H 0.22 0.86 0.46 -0.55 8.41 9.41 3dafA1 HIS 120 HA 0.24 0.08 0.78 -0.75 4.63 4.97 3dafA1 HIS 120 HB2 0.02 0.05 -0.04 -0.04 3.26 3.26 3dafA1 HIS 120 HB3 0.01 0.02 0.14 -0.04 3.20 3.33 3dafA1 HIS 120 HD2 0.05 -0.04 -0.76 -0.04 6.97 6.18 3dafA1 HIS 120 HE1 -0.36 0.16 0.02 -0.04 7.75 7.52 3dafA1 LEU 121 H 0.12 0.21 0.18 -0.55 8.37 8.33 3dafA1 LEU 121 HA 0.07 0.25 1.00 -0.75 4.35 4.92 3dafA1 LEU 121 HB2 -0.10 0.24 0.11 -0.04 1.64 1.86 3dafA1 LEU 121 HB3 -0.03 0.01 0.16 -0.04 1.64 1.74 3dafA1 LEU 121 HG -0.19 -0.07 -0.07 -0.04 1.64 1.28 3dafA1 LEU 121 HD13 -0.43 -0.00 -0.03 -0.04 0.93 0.42 3dafA1 LEU 121 HD23 0.05 -0.00 -0.10 -0.04 0.89 0.80 3dafA1 VAL 122 H 0.11 0.11 0.02 -0.55 8.24 7.93 3dafA1 VAL 122 HA 0.05 0.13 0.50 -0.75 4.13 4.06 3dafA1 VAL 122 HB 0.00 0.11 -0.17 -0.04 2.12 2.01 3dafA1 VAL 122 HG13 0.02 0.03 -0.34 -0.04 0.97 0.64 3dafA1 VAL 122 HG23 0.03 0.05 -0.10 -0.04 0.95 0.89 3dafA1 HIS 123 H 0.13 0.15 0.03 -0.55 8.41 8.18 3dafA1 HIS 123 HA 0.00 0.16 0.57 -0.75 4.63 4.62 3dafA1 HIS 123 HB2 0.02 0.00 0.08 -0.04 3.26 3.32 3dafA1 HIS 123 HB3 0.00 0.00 0.03 -0.04 3.20 3.20 3dafA1 HIS 123 HD2 0.05 0.00 -0.02 -0.04 6.97 6.95 3dafA1 HIS 123 HE1 -0.07 0.05 0.01 -0.04 7.75 7.69 3dafA1 PRO 124 HA -0.03 0.09 0.40 -0.51 4.44 4.40 3dafA1 PRO 124 HB2 -0.11 0.07 -0.06 -0.04 2.28 2.15 3dafA1 PRO 124 HB3 -0.07 0.06 0.03 -0.04 2.02 2.00 3dafA1 PRO 124 HG2 -0.10 0.02 0.04 -0.04 2.03 1.95 3dafA1 PRO 124 HG3 -0.21 0.04 0.07 -0.04 2.03 1.88 3dafA1 PRO 124 HD2 -1.08 0.08 0.18 -0.04 3.68 2.82 3dafA1 PRO 124 HD3 -0.42 0.22 0.23 -0.04 3.65 3.64 3dafA1 GLU 125 H 0.59 0.07 -0.24 -0.55 8.60 8.47 3dafA1 GLU 125 HA 0.05 0.40 0.48 -0.75 4.29 4.46 3dafA1 GLU 125 HB2 0.08 -0.08 0.04 -0.04 2.09 2.08 3dafA1 GLU 125 HB3 0.00 0.05 0.02 -0.04 1.99 2.02 3dafA1 GLU 125 HG2 -0.00 0.23 0.10 -0.04 2.34 2.63 3dafA1 GLU 125 HG3 0.16 -0.11 -0.00 -0.04 2.34 2.35 3dafA1 ASP 126 H 0.13 0.21 -0.41 -0.55 8.40 7.79 3dafA1 ASP 126 HA 0.03 0.12 0.45 -0.75 4.63 4.47 3dafA1 ASP 126 HB2 0.07 0.12 0.06 -0.04 2.71 2.92 3dafA1 ASP 126 HB3 0.03 -0.01 0.08 -0.04 2.70 2.76 3dafA1 VAL 127 H 0.05 0.32 -0.42 -0.55 8.24 7.64 3dafA1 VAL 127 HA 0.06 0.21 0.80 -0.75 4.13 4.44 3dafA1 VAL 127 HB 0.10 0.03 0.10 -0.04 2.12 2.31 3dafA1 VAL 127 HG13 0.01 -0.03 -0.34 -0.04 0.97 0.57 3dafA1 VAL 127 HG23 0.03 -0.02 -0.06 -0.04 0.95 0.87 3dafA1 GLY 128 H 0.05 0.35 -0.27 -0.55 8.43 8.02 3dafA1 GLY 128 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 3dafA1 GLY 128 HA3 0.06 0.17 0.50 -0.51 4.01 4.24 3dafA1 LEU 129 H 0.01 0.26 -0.11 -0.55 8.37 7.99 3dafA1 LEU 129 HA -0.04 0.20 0.57 -0.75 4.35 4.32 3dafA1 LEU 129 HB2 -0.04 -0.19 -0.18 -0.04 1.64 1.20 3dafA1 LEU 129 HB3 -0.05 0.05 -0.04 -0.04 1.64 1.57 3dafA1 LEU 129 HG 0.00 0.04 -0.17 -0.04 1.64 1.48 3dafA1 LEU 129 HD13 -0.03 -0.04 -0.03 -0.04 0.93 0.79 3dafA1 LEU 129 HD23 -0.04 0.01 -0.34 -0.04 0.89 0.48 3dafA1 LYS 130 H -0.06 0.59 0.41 -0.55 8.42 8.81 3dafA1 LYS 130 HA -0.07 0.09 0.80 -0.75 4.32 4.39 3dafA1 LYS 130 HB2 -0.07 -0.03 0.10 -0.04 1.87 1.84 3dafA1 LYS 130 HB3 -0.08 -0.01 0.04 -0.04 1.79 1.71 3dafA1 LYS 130 HG2 -0.05 0.02 0.04 -0.04 1.46 1.42 3dafA1 LYS 130 HG3 -0.05 0.07 0.05 -0.04 1.46 1.49 3dafA1 LYS 130 HD2 -0.05 -0.01 -0.05 -0.04 1.69 1.53 3dafA1 LYS 130 HD3 -0.05 -0.03 -0.00 -0.04 1.68 1.56 3dafA1 LYS 130 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 3dafA1 LYS 130 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.93 3dafA1 VAL 131 H -0.15 0.20 0.19 -0.55 8.24 7.94 3dafA1 VAL 131 HA -0.33 0.34 1.04 -0.75 4.13 4.42 3dafA1 VAL 131 HB -1.68 -0.01 0.11 -0.04 2.12 0.50 3dafA1 VAL 131 HG13 -0.29 0.01 -0.20 -0.04 0.97 0.44 3dafA1 VAL 131 HG23 -0.28 -0.00 -0.02 -0.04 0.95 0.60 3dafA1 THR 132 H -0.33 0.60 0.39 -0.55 8.28 8.40 3dafA1 THR 132 HA -0.11 0.14 0.53 -0.75 4.39 4.21 3dafA1 THR 132 HB -0.07 0.19 -0.14 -0.04 4.32 4.25 3dafA1 THR 132 HG23 -0.04 0.01 -0.28 -0.04 1.22 0.87 3dafA1 SER 133 H 0.04 0.22 0.12 -0.55 8.46 8.29 3dafA1 SER 133 HA 0.18 0.23 0.91 -0.75 4.49 5.05 3dafA1 SER 133 HB2 0.10 -0.01 0.12 -0.04 3.95 4.11 3dafA1 SER 133 HB3 0.16 0.03 -0.10 -0.04 3.93 3.98 3dafA1 ASP 134 H 0.03 0.11 -0.09 -0.55 8.40 7.90 3dafA1 ASP 134 HA 0.04 0.18 0.63 -0.75 4.63 4.74 3dafA1 ASP 134 HB2 0.03 0.08 0.04 -0.04 2.71 2.82 3dafA1 ASP 134 HB3 0.01 0.02 0.17 -0.04 2.70 2.86 3dafA1 ASP 135 H 0.04 0.28 0.07 -0.55 8.40 8.25 3dafA1 ASP 135 HA -0.09 0.06 0.23 -0.75 4.63 4.08 3dafA1 ASP 135 HB2 0.09 0.04 0.00 -0.04 2.71 2.80 3dafA1 ASP 135 HB3 -0.45 0.05 -0.08 -0.04 2.70 2.18 3dafA1 ARG 136 H 0.06 0.07 -0.24 -0.55 8.46 7.80 3dafA1 ARG 136 HA 0.08 0.14 0.43 -0.75 4.34 4.24 3dafA1 ARG 136 HB2 0.06 -0.07 0.02 -0.04 1.90 1.87 3dafA1 ARG 136 HB3 0.06 0.08 -0.03 -0.04 1.80 1.87 3dafA1 ARG 136 HG2 0.17 0.02 0.10 -0.04 1.67 1.91 3dafA1 ARG 136 HG3 0.14 -0.10 -0.01 -0.04 1.67 1.66 3dafA1 ARG 136 HD2 0.08 0.26 0.11 -0.04 3.22 3.63 3dafA1 ARG 136 HD3 0.06 -0.08 0.02 -0.04 3.22 3.19 3dafA1 GLU 137 H 0.01 0.03 -0.23 -0.55 8.60 7.87 3dafA1 GLU 137 HA 0.00 0.09 0.43 -0.75 4.29 4.06 3dafA1 GLU 137 HB2 0.00 -0.04 0.07 -0.04 2.09 2.08 3dafA1 GLU 137 HB3 -0.00 0.04 0.08 -0.04 1.99 2.07 3dafA1 GLU 137 HG2 -0.02 0.09 -0.43 -0.04 2.34 1.94 3dafA1 GLU 137 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.29 3dafA1 ALA 138 H -0.03 0.23 -0.37 -0.55 8.40 7.69 3dafA1 ALA 138 HA -0.04 0.05 0.22 -0.75 4.34 3.82 3dafA1 ALA 138 HB3 -0.07 0.00 -0.08 -0.04 1.41 1.22 3dafA1 VAL 139 H -0.06 0.37 -0.20 -0.55 8.24 7.79 3dafA1 VAL 139 HA -0.03 0.03 0.29 -0.75 4.13 3.66 3dafA1 VAL 139 HB 0.05 -0.03 -0.06 -0.04 2.12 2.04 3dafA1 VAL 139 HG13 -0.23 -0.01 -0.11 -0.04 0.97 0.59 3dafA1 VAL 139 HG23 0.10 0.05 -0.18 -0.04 0.95 0.88 3dafA1 GLU 140 H 0.00 0.24 -0.45 -0.55 8.60 7.85 3dafA1 GLU 140 HA 0.02 0.10 0.45 -0.75 4.29 4.11 3dafA1 GLU 140 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 3dafA1 GLU 140 HB3 0.00 0.10 0.11 -0.04 1.99 2.16 3dafA1 GLU 140 HG2 0.01 0.01 -0.20 -0.04 2.34 2.11 3dafA1 GLU 140 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 3dafA1 GLY 141 H 0.01 0.13 0.23 -0.55 8.43 8.25 3dafA1 GLY 141 HA2 0.00 -0.04 0.33 -0.51 4.01 3.79 3dafA1 GLY 141 HA3 -0.00 0.01 0.37 -0.51 4.01 3.87 3dafA1 ALA 142 H 0.00 0.49 -0.40 -0.55 8.40 7.94 3dafA1 ALA 142 HA -0.02 0.05 0.58 -0.75 4.34 4.20 3dafA1 ALA 142 HB3 -0.01 0.05 -0.05 -0.04 1.41 1.36 3dafA1 ASP 143 H -0.02 0.49 0.38 -0.55 8.40 8.71 3dafA1 ASP 143 HA -0.01 0.07 0.67 -0.75 4.63 4.61 3dafA1 ASP 143 HB2 -0.02 0.07 0.16 -0.04 2.71 2.88 3dafA1 ASP 143 HB3 -0.02 -0.06 0.10 -0.04 2.70 2.68 3dafA1 ILE 144 H -0.03 0.37 0.22 -0.55 8.25 8.25 3dafA1 ILE 144 HA -0.02 0.27 0.92 -0.75 4.18 4.59 3dafA1 ILE 144 HB -0.08 -0.03 0.04 -0.04 1.89 1.79 3dafA1 ILE 144 HG12 -0.03 0.04 -0.11 -0.04 1.49 1.35 3dafA1 ILE 144 HG13 -0.04 -0.07 -0.40 -0.04 1.21 0.66 3dafA1 ILE 144 HG23 -0.10 -0.02 -0.21 -0.04 0.93 0.55 3dafA1 ILE 144 HD13 -0.07 -0.00 -0.12 -0.04 0.88 0.64 3dafA1 VAL 145 H 0.01 0.84 0.31 -0.55 8.24 8.85 3dafA1 VAL 145 HA 0.00 0.22 0.97 -0.75 4.13 4.57 3dafA1 VAL 145 HB 0.08 -0.05 0.13 -0.04 2.12 2.25 3dafA1 VAL 145 HG13 0.07 -0.03 -0.22 -0.04 0.97 0.75 3dafA1 VAL 145 HG23 0.03 0.02 -0.18 -0.04 0.95 0.77 3dafA1 ILE 146 H 0.01 0.88 0.27 -0.55 8.25 8.86 3dafA1 ILE 146 HA 0.07 0.02 0.79 -0.75 4.18 4.31 3dafA1 ILE 146 HB 0.02 0.04 0.15 -0.04 1.89 2.05 3dafA1 ILE 146 HG12 -0.28 -0.03 -0.16 -0.04 1.49 0.98 3dafA1 ILE 146 HG13 -0.15 0.01 -0.23 -0.04 1.21 0.79 3dafA1 ILE 146 HG23 0.19 -0.02 -0.18 -0.04 0.93 0.88 3dafA1 ILE 146 HD13 -0.51 0.01 -0.14 -0.04 0.88 0.20 3dafA1 THR 147 H 0.18 0.52 0.22 -0.55 8.28 8.65 3dafA1 THR 147 HA 0.23 0.13 0.98 -0.75 4.39 4.97 3dafA1 THR 147 HB 0.30 -0.06 0.12 -0.04 4.32 4.64 3dafA1 THR 147 HG23 0.45 0.02 -0.11 -0.04 1.22 1.55 3dafA1 TRP 148 H 0.30 0.75 0.19 -0.55 7.97 8.66 3dafA1 TRP 148 HA 0.06 -0.03 0.67 -0.75 4.62 4.57 3dafA1 TRP 148 HB2 0.09 0.06 -0.21 -0.04 3.23 3.12 3dafA1 TRP 148 HB3 0.07 0.20 0.06 -0.04 3.23 3.51 3dafA1 TRP 148 HD1 0.05 -0.12 -0.10 -0.04 7.22 7.01 3dafA1 TRP 148 HE1 0.06 -0.09 0.02 -0.04 10.20 10.15 3dafA1 TRP 148 HE3 0.10 0.17 0.01 -0.04 7.59 7.83 3dafA1 TRP 148 HZ2 0.06 -0.02 0.08 -0.04 7.44 7.53 3dafA1 TRP 148 HZ3 -0.15 0.12 0.07 -0.04 7.13 7.14 3dafA1 TRP 148 HH2 -0.11 0.07 0.13 -0.04 7.19 7.23 3dafA1 LEU 149 H -0.01 0.07 0.03 -0.55 8.37 7.91 3dafA1 LEU 149 HA 0.10 0.17 0.63 -0.75 4.35 4.50 3dafA1 LEU 149 HB2 0.11 -0.03 0.01 -0.04 1.64 1.69 3dafA1 LEU 149 HB3 0.10 0.06 0.05 -0.04 1.64 1.82 3dafA1 LEU 149 HG 0.21 -0.13 -0.03 -0.04 1.64 1.66 3dafA1 LEU 149 HD13 0.30 0.01 -0.06 -0.04 0.93 1.14 3dafA1 LEU 149 HD23 0.17 0.02 -0.16 -0.04 0.89 0.88 3dafA1 PRO 150 HA -0.04 0.03 0.40 -0.51 4.44 4.32 3dafA1 PRO 150 HB2 0.01 -0.02 -0.10 -0.04 2.28 2.13 3dafA1 PRO 150 HB3 0.00 0.09 0.08 -0.04 2.02 2.15 3dafA1 PRO 150 HG2 0.04 0.08 0.03 -0.04 2.03 2.13 3dafA1 PRO 150 HG3 0.04 0.04 0.05 -0.04 2.03 2.12 3dafA1 PRO 150 HD2 0.06 0.08 0.10 -0.04 3.68 3.88 3dafA1 PRO 150 HD3 0.08 0.12 0.20 -0.04 3.65 4.01 3dafA1 LYS 151 H -0.06 0.09 0.20 -0.55 8.42 8.10 3dafA1 LYS 151 HA -0.05 0.26 0.79 -0.75 4.32 4.56 3dafA1 LYS 151 HB2 -0.06 -0.04 0.24 -0.04 1.87 1.96 3dafA1 LYS 151 HB3 -0.04 -0.01 0.14 -0.04 1.79 1.84 3dafA1 LYS 151 HG2 -0.04 -0.04 0.08 -0.04 1.46 1.42 3dafA1 LYS 151 HG3 -0.07 0.14 0.22 -0.04 1.46 1.72 3dafA1 LYS 151 HD2 -0.06 -0.03 0.06 -0.04 1.69 1.63 3dafA1 LYS 151 HD3 -0.04 -0.00 0.03 -0.04 1.68 1.62 3dafA1 LYS 151 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.89 3dafA1 LYS 151 HE3 -0.06 0.06 0.03 -0.04 2.99 2.98 3dafA1 GLY 152 H -0.02 -0.45 0.27 -0.55 8.43 7.68 3dafA1 GLY 152 HA2 -0.01 0.33 0.43 -0.51 4.01 4.25 3dafA1 GLY 152 HA3 -0.02 0.25 0.45 -0.51 4.01 4.18 3dafA1 ASN 153 H -0.02 -0.07 0.30 -0.55 8.53 8.20 3dafA1 ASN 153 HA -0.02 0.18 0.73 -0.75 4.76 4.90 3dafA1 ASN 153 HB2 -0.02 0.07 0.17 -0.04 2.88 3.06 3dafA1 ASN 153 HB3 -0.02 0.02 0.15 -0.04 2.79 2.89 3dafA1 ASN 153 HD21 -0.01 0.04 -0.05 -0.04 7.03 6.98 3dafA1 ASN 153 HD22 -0.01 0.03 -0.00 -0.04 7.74 7.71 3dafA1 LYS 154 H -0.01 0.01 -0.23 -0.55 8.42 7.65 3dafA1 LYS 154 HA -0.00 0.16 0.62 -0.75 4.32 4.35 3dafA1 LYS 154 HB2 0.01 0.06 -0.18 -0.04 1.87 1.72 3dafA1 LYS 154 HB3 0.02 0.01 -0.04 -0.04 1.79 1.74 3dafA1 LYS 154 HG2 -0.00 -0.07 -0.03 -0.04 1.46 1.32 3dafA1 LYS 154 HG3 0.00 0.13 -0.11 -0.04 1.46 1.44 3dafA1 LYS 154 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 3dafA1 LYS 154 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 3dafA1 LYS 154 HE2 0.01 -0.05 0.06 -0.04 2.99 2.97 3dafA1 LYS 154 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 3dafA1 GLN 155 H 0.00 0.22 -0.44 -0.55 8.47 7.71 3dafA1 GLN 155 HA 0.04 0.03 0.14 -0.75 4.36 3.81 3dafA1 GLN 155 HB2 0.04 0.22 0.08 -0.04 2.15 2.45 3dafA1 GLN 155 HB3 0.09 -0.03 -0.06 -0.04 2.02 1.98 3dafA1 GLN 155 HG2 0.09 -0.07 -0.07 -0.04 2.40 2.31 3dafA1 GLN 155 HG3 0.04 0.05 -0.02 -0.04 2.39 2.41 3dafA1 GLN 155 HE21 -0.02 -0.16 -0.24 -0.04 6.97 6.52 3dafA1 GLN 155 HE22 -0.00 0.43 -0.18 -0.04 7.69 7.90 3dafA1 PRO 156 HA -0.18 0.07 0.50 -0.51 4.44 4.32 3dafA1 PRO 156 HB2 -0.07 0.05 0.01 -0.04 2.28 2.23 3dafA1 PRO 156 HB3 -0.10 0.07 0.05 -0.04 2.02 1.99 3dafA1 PRO 156 HG2 -0.05 0.07 0.05 -0.04 2.03 2.05 3dafA1 PRO 156 HG3 -0.08 0.04 0.05 -0.04 2.03 1.99 3dafA1 PRO 156 HD2 -0.03 0.16 -0.36 -0.04 3.68 3.40 3dafA1 PRO 156 HD3 -0.03 0.21 0.08 -0.04 3.65 3.87 3dafA1 ASP 157 H -0.05 0.23 -0.30 -0.55 8.40 7.74 3dafA1 ASP 157 HA -0.07 0.09 0.42 -0.75 4.63 4.33 3dafA1 ASP 157 HB2 -0.02 0.09 0.04 -0.04 2.71 2.79 3dafA1 ASP 157 HB3 -0.02 0.01 -0.00 -0.04 2.70 2.65 3dafA1 ILE 158 H -0.01 0.29 -0.20 -0.55 8.25 7.78 3dafA1 ILE 158 HA 0.06 0.07 0.52 -0.75 4.18 4.08 3dafA1 ILE 158 HB 0.08 0.04 0.10 -0.04 1.89 2.08 3dafA1 ILE 158 HG12 0.09 -0.02 0.01 -0.04 1.49 1.52 3dafA1 ILE 158 HG13 0.05 0.06 -0.01 -0.04 1.21 1.27 3dafA1 ILE 158 HG23 0.28 -0.02 -0.16 -0.04 0.93 0.99 3dafA1 ILE 158 HD13 0.07 -0.03 -0.12 -0.04 0.88 0.76 3dafA1 ILE 159 H -0.13 0.66 -0.06 -0.55 8.25 8.17 3dafA1 ILE 159 HA -1.11 0.01 0.32 -0.75 4.18 2.64 3dafA1 ILE 159 HB -0.41 0.10 0.10 -0.04 1.89 1.64 3dafA1 ILE 159 HG12 0.11 -0.02 -0.05 -0.04 1.49 1.48 3dafA1 ILE 159 HG13 0.03 -0.02 0.01 -0.04 1.21 1.19 3dafA1 ILE 159 HG23 -1.00 -0.00 -0.15 -0.04 0.93 -0.26 3dafA1 ILE 159 HD13 -0.11 -0.02 -0.10 -0.04 0.88 0.60 3dafA1 LYS 160 H -0.24 0.56 -0.14 -0.55 8.42 8.05 3dafA1 LYS 160 HA -0.25 0.02 0.37 -0.75 4.32 3.71 3dafA1 LYS 160 HB2 -0.12 -0.02 0.08 -0.04 1.87 1.77 3dafA1 LYS 160 HB3 -0.15 0.10 0.11 -0.04 1.79 1.80 3dafA1 LYS 160 HG2 -0.09 0.07 0.12 -0.04 1.46 1.51 3dafA1 LYS 160 HG3 -0.07 0.02 -0.25 -0.04 1.46 1.12 3dafA1 LYS 160 HD2 -0.05 -0.01 -0.05 -0.04 1.69 1.54 3dafA1 LYS 160 HD3 -0.07 -0.02 -0.04 -0.04 1.68 1.50 3dafA1 LYS 160 HE2 -0.04 -0.07 0.04 -0.04 2.99 2.87 3dafA1 LYS 160 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 3dafA1 LYS 161 H -0.14 0.30 -0.60 -0.55 8.42 7.44 3dafA1 LYS 161 HA -0.02 0.10 0.45 -0.75 4.32 4.10 3dafA1 LYS 161 HB2 0.08 0.14 0.09 -0.04 1.87 2.14 3dafA1 LYS 161 HB3 0.07 -0.09 0.09 -0.04 1.79 1.82 3dafA1 LYS 161 HG2 0.01 -0.04 0.01 -0.04 1.46 1.39 3dafA1 LYS 161 HG3 -0.02 0.18 0.05 -0.04 1.46 1.64 3dafA1 LYS 161 HD2 0.05 -0.03 0.06 -0.04 1.69 1.74 3dafA1 LYS 161 HD3 0.04 -0.06 0.03 -0.04 1.68 1.65 3dafA1 LYS 161 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 3dafA1 LYS 161 HE3 0.01 0.13 -0.01 -0.04 2.99 3.08 3dafA1 PHE 162 H -0.38 0.35 -0.25 -0.55 8.34 7.51 3dafA1 PHE 162 HA 0.03 0.20 0.91 -0.75 4.62 5.01 3dafA1 PHE 162 HB2 0.05 0.01 -0.13 -0.04 3.15 3.04 3dafA1 PHE 162 HB3 0.05 -0.11 -0.26 -0.04 3.06 2.69 3dafA1 PHE 162 HD2 0.08 -0.00 -0.31 -0.04 7.28 7.01 3dafA1 PHE 162 HE2 0.17 -0.03 -0.21 -0.04 7.38 7.27 3dafA1 PHE 162 HZ 0.21 -0.05 -0.11 -0.04 7.32 7.33 3dafA1 ALA 163 H -0.35 0.46 0.06 -0.55 8.40 8.02 3dafA1 ALA 163 HA 0.13 0.01 0.27 -0.75 4.34 4.01 3dafA1 ALA 163 HB3 -0.13 0.02 0.01 -0.04 1.41 1.27 3dafA1 ASP 164 H 0.02 0.10 -0.37 -0.55 8.40 7.61 3dafA1 ASP 164 HA 0.05 0.13 0.35 -0.75 4.63 4.41 3dafA1 ASP 164 HB2 0.03 0.00 0.06 -0.04 2.71 2.75 3dafA1 ASP 164 HB3 0.01 0.02 0.03 -0.04 2.70 2.73 3dafA1 ALA 165 H 0.13 0.41 -0.42 -0.55 8.40 7.97 3dafA1 ALA 165 HA 0.06 0.10 0.51 -0.75 4.34 4.26 3dafA1 ALA 165 HB3 0.10 -0.00 0.03 -0.04 1.41 1.50 3dafA1 ILE 166 H 0.14 0.25 -0.31 -0.55 8.25 7.78 3dafA1 ILE 166 HA 0.08 0.15 0.41 -0.75 4.18 4.07 3dafA1 ILE 166 HB 0.11 0.05 0.02 -0.04 1.89 2.02 3dafA1 ILE 166 HG12 0.24 -0.04 -0.10 -0.04 1.49 1.56 3dafA1 ILE 166 HG13 0.33 0.06 -0.02 -0.04 1.21 1.53 3dafA1 ILE 166 HG23 0.04 0.03 -0.16 -0.04 0.93 0.80 3dafA1 ILE 166 HD13 0.42 -0.03 -0.08 -0.04 0.88 1.14 3dafA1 PRO 167 HA 0.02 -0.04 0.35 -0.51 4.44 4.27 3dafA1 PRO 167 HB2 0.01 0.04 0.00 -0.04 2.28 2.29 3dafA1 PRO 167 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 3dafA1 PRO 167 HG2 0.01 0.22 0.01 -0.04 2.03 2.22 3dafA1 PRO 167 HG3 0.01 -0.17 0.18 -0.04 2.03 2.01 3dafA1 PRO 167 HD2 0.02 0.11 0.19 -0.04 3.68 3.97 3dafA1 PRO 167 HD3 0.03 0.34 0.33 -0.04 3.65 4.32 3dafA1 GLU 168 H 0.02 0.07 0.15 -0.55 8.60 8.29 3dafA1 GLU 168 HA 0.01 0.02 0.47 -0.75 4.29 4.04 3dafA1 GLU 168 HB2 0.01 0.02 0.16 -0.04 2.09 2.24 3dafA1 GLU 168 HB3 0.01 -0.01 0.06 -0.04 1.99 2.02 3dafA1 GLU 168 HG2 0.01 -0.00 0.00 -0.04 2.34 2.31 3dafA1 GLU 168 HG3 0.01 0.02 0.07 -0.04 2.34 2.40 3dafA1 GLY 169 H 0.00 0.07 0.03 -0.55 8.43 7.99 3dafA1 GLY 169 HA2 -0.00 0.19 0.30 -0.51 4.01 3.99 3dafA1 GLY 169 HA3 0.00 -0.01 0.32 -0.51 4.01 3.82 3dafA1 ALA 170 H -0.00 0.48 -0.46 -0.55 8.40 7.87 3dafA1 ALA 170 HA -0.00 0.08 0.46 -0.75 4.34 4.12 3dafA1 ALA 170 HB3 -0.00 0.01 -0.09 -0.04 1.41 1.29 3dafA1 ILE 171 H -0.01 0.50 0.33 -0.55 8.25 8.52 3dafA1 ILE 171 HA 0.00 0.22 0.91 -0.75 4.18 4.56 3dafA1 ILE 171 HB -0.01 0.01 0.22 -0.04 1.89 2.07 3dafA1 ILE 171 HG12 0.02 -0.10 0.04 -0.04 1.49 1.41 3dafA1 ILE 171 HG13 0.00 0.07 0.09 -0.04 1.21 1.34 3dafA1 ILE 171 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.70 3dafA1 ILE 171 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 3dafA1 VAL 172 H 0.01 0.67 0.25 -0.55 8.24 8.62 3dafA1 VAL 172 HA 0.07 0.29 1.01 -0.75 4.13 4.75 3dafA1 VAL 172 HB -0.29 -0.06 -0.03 -0.04 2.12 1.70 3dafA1 VAL 172 HG13 0.14 -0.01 -0.10 -0.04 0.97 0.95 3dafA1 VAL 172 HG23 -0.13 0.03 -0.32 -0.04 0.95 0.49 3dafA1 THR 173 H 0.18 0.66 0.39 -0.55 8.28 8.96 3dafA1 THR 173 HA 0.15 0.34 0.82 -0.75 4.39 4.94 3dafA1 THR 173 HB 0.07 -0.14 -0.31 -0.04 4.32 3.90 3dafA1 THR 173 HG23 0.04 0.03 -0.37 -0.04 1.22 0.88 3dafA1 HIS 174 H -0.38 0.26 0.44 -0.55 8.41 8.19 3dafA1 HIS 174 HA -0.34 0.18 0.93 -0.75 4.63 4.64 3dafA1 HIS 174 HB2 -0.60 -0.05 0.08 -0.04 3.26 2.66 3dafA1 HIS 174 HB3 -2.27 0.02 -0.05 -0.04 3.20 0.86 3dafA1 HIS 174 HD2 -0.10 0.19 0.01 -0.04 6.97 7.03 3dafA1 HIS 174 HE1 0.06 -0.09 0.00 -0.04 7.75 7.68 3dafA1 ALA 175 H -0.09 0.05 0.10 -0.55 8.40 7.91 3dafA1 ALA 175 HA -0.16 0.18 0.86 -0.75 4.34 4.47 3dafA1 ALA 175 HB3 -0.19 0.04 0.20 -0.04 1.41 1.42 3dafA1 CYS 176 H -0.61 0.18 0.19 -0.55 8.50 7.71 3dafA1 CYS 176 HA -0.34 0.13 -0.02 -0.75 4.58 3.59 3dafA1 CYS 176 HB2 -0.15 0.00 0.09 -0.04 2.97 2.87 3dafA1 CYS 176 HB3 -0.66 0.00 0.13 -0.04 2.97 2.40 3dafA1 THR 177 H -0.24 0.05 -0.35 -0.55 8.28 7.19 3dafA1 THR 177 HA -0.12 0.12 0.37 -0.75 4.39 4.01 3dafA1 THR 177 HB -0.11 -0.07 -0.03 -0.04 4.32 4.08 3dafA1 THR 177 HG23 -0.24 -0.02 -0.00 -0.04 1.22 0.92 3dafA1 ILE 178 H -0.07 0.37 -0.26 -0.55 8.25 7.74 3dafA1 ILE 178 HA -0.07 0.11 0.58 -0.75 4.18 4.05 3dafA1 ILE 178 HB -0.03 0.07 -0.18 -0.04 1.89 1.71 3dafA1 ILE 178 HG12 -0.05 0.05 -0.06 -0.04 1.49 1.38 3dafA1 ILE 178 HG13 -0.03 0.01 0.11 -0.04 1.21 1.26 3dafA1 ILE 178 HG23 -0.20 -0.03 -0.14 -0.04 0.93 0.52 3dafA1 ILE 178 HD13 0.12 0.01 -0.09 -0.04 0.88 0.88 3dafA1 PRO 179 HA -0.07 0.15 0.69 -0.51 4.44 4.70 3dafA1 PRO 179 HB2 -0.05 -0.21 -0.01 -0.04 2.28 1.97 3dafA1 PRO 179 HB3 -0.02 0.07 0.10 -0.04 2.02 2.14 3dafA1 PRO 179 HG2 -0.03 0.07 0.06 -0.04 2.03 2.10 3dafA1 PRO 179 HG3 -0.03 0.11 0.03 -0.04 2.03 2.11 3dafA1 PRO 179 HD2 -0.06 0.04 0.20 -0.04 3.68 3.82 3dafA1 PRO 179 HD3 -0.05 0.21 0.16 -0.04 3.65 3.92 3dafA1 THR 180 H -0.01 0.20 0.13 -0.55 8.28 8.05 3dafA1 THR 180 HA -0.24 0.16 0.26 -0.75 4.39 3.82 3dafA1 THR 180 HB 0.09 -0.04 0.03 -0.04 4.32 4.36 3dafA1 THR 180 HG23 0.14 0.03 -0.14 -0.04 1.22 1.21 3dafA1 THR 181 H -0.08 0.07 -0.18 -0.55 8.28 7.55 3dafA1 THR 181 HA -0.50 0.00 0.30 -0.75 4.39 3.43 3dafA1 THR 181 HB -0.01 0.00 -0.04 -0.04 4.32 4.22 3dafA1 THR 181 HG23 0.15 0.04 -0.01 -0.04 1.22 1.36 3dafA1 LYS 182 H -0.07 0.10 -0.25 -0.55 8.42 7.64 3dafA1 LYS 182 HA -0.04 0.09 0.42 -0.75 4.32 4.03 3dafA1 LYS 182 HB2 -0.04 -0.04 0.09 -0.04 1.87 1.83 3dafA1 LYS 182 HB3 -0.04 0.10 0.09 -0.04 1.79 1.90 3dafA1 LYS 182 HG2 -0.02 0.02 -0.13 -0.04 1.46 1.29 3dafA1 LYS 182 HG3 -0.03 0.01 0.03 -0.04 1.46 1.42 3dafA1 LYS 182 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 3dafA1 LYS 182 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 3dafA1 LYS 182 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.92 3dafA1 LYS 182 HE3 -0.02 -0.05 -0.08 -0.04 2.99 2.80 3dafA1 PHE 183 H 0.02 0.47 -0.18 -0.55 8.34 8.10 3dafA1 PHE 183 HA -0.03 0.03 0.38 -0.75 4.62 4.24 3dafA1 PHE 183 HB2 -0.23 0.01 -0.08 -0.04 3.15 2.81 3dafA1 PHE 183 HB3 -0.13 0.03 0.05 -0.04 3.06 2.96 3dafA1 PHE 183 HD2 0.15 -0.01 -0.10 -0.04 7.28 7.28 3dafA1 PHE 183 HE2 0.22 0.06 -0.26 -0.04 7.38 7.35 3dafA1 PHE 183 HZ 0.34 0.08 -0.20 -0.04 7.32 7.51 3dafA1 ALA 184 H -0.03 0.64 -0.05 -0.55 8.40 8.42 3dafA1 ALA 184 HA 0.06 0.07 0.37 -0.75 4.34 4.09 3dafA1 ALA 184 HB3 -0.28 0.01 0.08 -0.04 1.41 1.19 3dafA1 LYS 185 H -0.07 0.38 -0.33 -0.55 8.42 7.84 3dafA1 LYS 185 HA -0.01 -0.00 0.35 -0.75 4.32 3.90 3dafA1 LYS 185 HB2 -0.03 0.03 0.11 -0.04 1.87 1.94 3dafA1 LYS 185 HB3 -0.05 0.11 0.14 -0.04 1.79 1.95 3dafA1 LYS 185 HG2 -0.02 -0.03 -0.02 -0.04 1.46 1.35 3dafA1 LYS 185 HG3 -0.04 0.00 -0.14 -0.04 1.46 1.24 3dafA1 LYS 185 HD2 -0.00 -0.05 0.07 -0.04 1.69 1.67 3dafA1 LYS 185 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3dafA1 LYS 185 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 3dafA1 LYS 185 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3dafA1 ILE 186 H -0.13 0.47 -0.16 -0.55 8.25 7.88 3dafA1 ILE 186 HA -0.19 -0.01 0.42 -0.75 4.18 3.65 3dafA1 ILE 186 HB -0.54 0.19 0.14 -0.04 1.89 1.63 3dafA1 ILE 186 HG12 -0.16 -0.07 0.04 -0.04 1.49 1.25 3dafA1 ILE 186 HG13 -0.13 0.22 0.11 -0.04 1.21 1.37 3dafA1 ILE 186 HG23 -0.52 -0.02 -0.11 -0.04 0.93 0.25 3dafA1 ILE 186 HD13 -0.10 -0.04 -0.11 -0.04 0.88 0.59 3dafA1 PHE 187 H -0.13 0.39 -0.20 -0.55 8.34 7.85 3dafA1 PHE 187 HA -0.13 0.03 0.30 -0.75 4.62 4.06 3dafA1 PHE 187 HB2 -0.13 0.12 0.08 -0.04 3.15 3.18 3dafA1 PHE 187 HB3 -0.09 0.08 -0.01 -0.04 3.06 3.00 3dafA1 PHE 187 HD2 -0.31 0.10 -0.04 -0.04 7.28 6.98 3dafA1 PHE 187 HE2 -1.03 -0.03 -0.10 -0.04 7.38 6.18 3dafA1 PHE 187 HZ -0.04 -0.04 -0.10 -0.04 7.32 7.10 3dafA1 LYS 188 H 0.05 0.47 -0.14 -0.55 8.42 8.25 3dafA1 LYS 188 HA 0.05 -0.06 0.35 -0.75 4.32 3.91 3dafA1 LYS 188 HB2 0.06 0.04 0.07 -0.04 1.87 1.99 3dafA1 LYS 188 HB3 0.02 0.07 0.14 -0.04 1.79 1.98 3dafA1 LYS 188 HG2 0.02 0.02 -0.19 -0.04 1.46 1.27 3dafA1 LYS 188 HG3 0.03 -0.05 0.04 -0.04 1.46 1.44 3dafA1 LYS 188 HD2 0.06 -0.00 -0.01 -0.04 1.69 1.70 3dafA1 LYS 188 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 3dafA1 LYS 188 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 3dafA1 LYS 188 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 3dafA1 ASP 189 H -0.04 0.67 -0.11 -0.55 8.40 8.37 3dafA1 ASP 189 HA -0.02 0.00 0.44 -0.75 4.63 4.29 3dafA1 ASP 189 HB2 -0.09 0.17 0.16 -0.04 2.71 2.91 3dafA1 ASP 189 HB3 -0.06 -0.06 0.03 -0.04 2.70 2.57 3dafA1 LEU 190 H -0.06 0.31 -0.46 -0.55 8.37 7.61 3dafA1 LEU 190 HA -0.05 0.11 0.63 -0.75 4.35 4.28 3dafA1 LEU 190 HB2 -0.10 0.05 0.05 -0.04 1.64 1.60 3dafA1 LEU 190 HB3 -0.08 -0.05 0.10 -0.04 1.64 1.58 3dafA1 LEU 190 HG -0.17 0.05 -0.07 -0.04 1.64 1.41 3dafA1 LEU 190 HD13 -0.35 -0.03 -0.18 -0.04 0.93 0.33 3dafA1 LEU 190 HD23 -0.11 0.00 0.00 -0.04 0.89 0.74 3dafA1 GLY 191 H -0.00 0.38 -0.56 -0.55 8.43 7.70 3dafA1 GLY 191 HA2 0.01 0.01 0.32 -0.51 4.01 3.85 3dafA1 GLY 191 HA3 0.01 0.05 0.45 -0.51 4.01 4.00 3dafA1 ARG 192 H 0.05 0.65 -0.10 -0.55 8.46 8.51 3dafA1 ARG 192 HA 0.04 0.15 0.85 -0.75 4.34 4.63 3dafA1 ARG 192 HB2 0.19 0.00 0.06 -0.04 1.90 2.12 3dafA1 ARG 192 HB3 0.08 -0.06 0.12 -0.04 1.80 1.90 3dafA1 ARG 192 HG2 0.06 0.10 -0.38 -0.04 1.67 1.41 3dafA1 ARG 192 HG3 0.13 0.02 -0.14 -0.04 1.67 1.65 3dafA1 ARG 192 HD2 0.04 0.12 -0.13 -0.04 3.22 3.20 3dafA1 ARG 192 HD3 0.05 0.04 -0.12 -0.04 3.22 3.15 3dafA1 GLU 193 H 0.03 0.20 -0.26 -0.55 8.60 8.03 3dafA1 GLU 193 HA 0.05 0.11 0.46 -0.75 4.29 4.16 3dafA1 GLU 193 HB2 0.03 0.01 0.05 -0.04 2.09 2.13 3dafA1 GLU 193 HB3 0.03 0.02 0.01 -0.04 1.99 2.01 3dafA1 GLU 193 HG2 0.05 0.00 0.06 -0.04 2.34 2.41 3dafA1 GLU 193 HG3 0.04 -0.01 0.06 -0.04 2.34 2.39 3dafA1 ASP 194 H 0.02 0.06 -0.32 -0.55 8.40 7.62 3dafA1 ASP 194 HA 0.01 0.06 0.43 -0.75 4.63 4.38 3dafA1 ASP 194 HB2 0.01 -0.04 0.08 -0.04 2.71 2.72 3dafA1 ASP 194 HB3 0.01 0.01 0.08 -0.04 2.70 2.76 3dafA1 LEU 195 H -0.01 0.32 -0.40 -0.55 8.37 7.74 3dafA1 LEU 195 HA -0.03 0.01 0.31 -0.75 4.35 3.89 3dafA1 LEU 195 HB2 -0.17 0.04 0.03 -0.04 1.64 1.51 3dafA1 LEU 195 HB3 -0.20 0.04 -0.10 -0.04 1.64 1.34 3dafA1 LEU 195 HG -0.03 -0.10 -0.01 -0.04 1.64 1.46 3dafA1 LEU 195 HD13 -0.20 0.01 -0.04 -0.04 0.93 0.65 3dafA1 LEU 195 HD23 -0.04 -0.00 -0.11 -0.04 0.89 0.70 3dafA1 ASN 196 H -0.02 0.60 0.12 -0.55 8.53 8.68 3dafA1 ASN 196 HA 0.03 0.13 0.99 -0.75 4.76 5.16 3dafA1 ASN 196 HB2 0.01 0.15 0.15 -0.04 2.88 3.15 3dafA1 ASN 196 HB3 0.04 -0.17 0.09 -0.04 2.79 2.71 3dafA1 ASN 196 HD21 0.01 -0.08 0.09 -0.04 7.03 7.02 3dafA1 ASN 196 HD22 0.01 0.49 0.07 -0.04 7.74 8.27 3dafA1 ILE 197 H 0.09 0.63 0.25 -0.55 8.25 8.66 3dafA1 ILE 197 HA 0.09 0.30 0.64 -0.75 4.18 4.46 3dafA1 ILE 197 HB 0.18 -0.03 0.15 -0.04 1.89 2.15 3dafA1 ILE 197 HG12 -0.00 0.26 -0.01 -0.04 1.49 1.70 3dafA1 ILE 197 HG13 0.01 -0.08 0.02 -0.04 1.21 1.12 3dafA1 ILE 197 HG23 0.33 -0.04 -0.11 -0.04 0.93 1.06 3dafA1 ILE 197 HD13 -0.51 -0.01 -0.22 -0.04 0.88 0.10 3dafA1 THR 198 H 0.22 0.66 0.39 -0.55 8.28 9.00 3dafA1 THR 198 HA 0.21 -0.00 0.50 -0.75 4.39 4.34 3dafA1 THR 198 HB 0.13 0.05 -0.17 -0.04 4.32 4.29 3dafA1 THR 198 HG23 0.10 0.04 -0.21 -0.04 1.22 1.11 3dafA1 SER 199 H 0.07 0.11 0.36 -0.55 8.46 8.46 3dafA1 SER 199 HA -0.44 0.03 1.18 -0.75 4.49 4.51 3dafA1 SER 199 HB2 -0.33 0.14 0.21 -0.04 3.95 3.93 3dafA1 SER 199 HB3 -0.29 -0.09 0.08 -0.04 3.93 3.59 3dafA1 TYR 200 H -0.01 0.60 0.15 -0.55 8.29 8.47 3dafA1 TYR 200 HA 0.01 0.14 0.44 -0.75 4.56 4.40 3dafA1 TYR 200 HB2 -0.03 -0.00 -0.11 -0.04 3.06 2.87 3dafA1 TYR 200 HB3 0.00 -0.03 0.09 -0.04 2.98 3.00 3dafA1 TYR 200 HD2 -0.37 -0.02 -0.04 -0.04 7.15 6.67 3dafA1 TYR 200 HE2 -0.77 0.01 -0.11 -0.04 6.85 5.93 3dafA1 HIS 201 H 0.14 0.53 0.14 -0.55 8.41 8.68 3dafA1 HIS 201 HA 0.15 0.07 0.67 -0.75 4.63 4.77 3dafA1 HIS 201 HB2 -0.04 0.02 0.10 -0.04 3.26 3.30 3dafA1 HIS 201 HB3 0.11 0.04 0.18 -0.04 3.20 3.48 3dafA1 HIS 201 HD2 0.04 0.03 -0.17 -0.04 6.97 6.83 3dafA1 HIS 201 HE1 -0.06 0.09 -0.01 -0.04 7.75 7.72 3dafA1 PRO 202 HA 0.32 0.36 0.50 -0.51 4.44 5.10 3dafA1 PRO 202 HB2 0.25 0.03 -0.13 -0.04 2.28 2.39 3dafA1 PRO 202 HB3 0.41 0.06 0.09 -0.04 2.02 2.54 3dafA1 PRO 202 HG2 0.21 0.13 0.18 -0.04 2.03 2.50 3dafA1 PRO 202 HG3 0.47 -0.04 0.17 -0.04 2.03 2.59 3dafA1 PRO 202 HD2 -0.10 -0.05 0.29 -0.04 3.68 3.78 3dafA1 PRO 202 HD3 0.33 0.20 0.38 -0.04 3.65 4.52 3dafA1 GLY 203 H 0.76 -0.04 -0.22 -0.55 8.43 8.39 3dafA1 GLY 203 HA2 0.08 -0.02 0.25 -0.51 4.01 3.82 3dafA1 GLY 203 HA3 -0.12 0.09 0.30 -0.51 4.01 3.77 3dafA1 CYS 204 H 0.15 0.25 -0.22 -0.55 8.50 8.13 3dafA1 CYS 204 HA 0.02 0.06 0.41 -0.75 4.58 4.31 3dafA1 CYS 204 HB2 0.04 0.00 0.09 -0.04 2.97 3.07 3dafA1 CYS 204 HB3 0.08 0.00 -0.25 -0.04 2.97 2.76 3dafA1 VAL 205 H -0.04 0.17 0.14 -0.55 8.24 7.96 3dafA1 VAL 205 HA 0.05 0.17 0.92 -0.75 4.13 4.51 3dafA1 VAL 205 HB -0.06 -0.08 0.15 -0.04 2.12 2.08 3dafA1 VAL 205 HG13 -0.61 0.01 0.04 -0.04 0.97 0.38 3dafA1 VAL 205 HG23 -0.09 -0.01 0.12 -0.04 0.95 0.93 3dafA1 PRO 206 HA 0.11 0.31 0.31 -0.51 4.44 4.66 3dafA1 PRO 206 HB2 -0.17 0.02 -0.05 -0.04 2.28 2.04 3dafA1 PRO 206 HB3 -0.06 0.15 0.03 -0.04 2.02 2.10 3dafA1 PRO 206 HG2 -0.65 -0.09 0.04 -0.04 2.03 1.30 3dafA1 PRO 206 HG3 -0.25 0.11 0.07 -0.04 2.03 1.92 3dafA1 PRO 206 HD2 0.14 -0.09 0.30 -0.04 3.68 3.99 3dafA1 PRO 206 HD3 0.31 0.27 0.31 -0.04 3.65 4.49 3dafA1 GLU 207 H 0.02 -0.07 -0.17 -0.55 8.60 7.83 3dafA1 GLU 207 HA 0.04 0.15 0.44 -0.75 4.29 4.17 3dafA1 GLU 207 HB2 0.08 0.12 0.17 -0.04 2.09 2.43 3dafA1 GLU 207 HB3 0.06 -0.09 0.13 -0.04 1.99 2.05 3dafA1 GLU 207 HG2 -0.20 0.23 -0.10 -0.04 2.34 2.22 3dafA1 GLU 207 HG3 -0.73 0.07 -0.04 -0.04 2.34 1.60 3dafA1 MET 208 H 0.01 0.43 -0.30 -0.55 8.47 8.06 3dafA1 MET 208 HA 0.02 -0.12 0.74 -0.75 4.52 4.40 3dafA1 MET 208 HB2 -0.03 -0.01 0.17 -0.04 2.15 2.23 3dafA1 MET 208 HB3 0.00 0.12 0.19 -0.04 2.03 2.29 3dafA1 MET 208 HG2 0.03 0.10 -0.18 -0.04 2.63 2.54 3dafA1 MET 208 HG3 0.04 -0.11 0.06 -0.04 2.56 2.51 3dafA1 MET 208 HE3 0.02 0.05 0.03 -0.04 2.10 2.16 3dafA1 LYS 209 H 0.06 0.32 0.06 -0.55 8.42 8.30 3dafA1 LYS 209 HA 0.06 0.16 0.91 -0.75 4.32 4.70 3dafA1 LYS 209 HB2 0.10 0.03 -0.08 -0.04 1.87 1.88 3dafA1 LYS 209 HB3 0.09 0.07 -0.13 -0.04 1.79 1.78 3dafA1 LYS 209 HG2 0.06 0.07 -0.11 -0.04 1.46 1.43 3dafA1 LYS 209 HG3 0.05 -0.18 -0.32 -0.04 1.46 0.96 3dafA1 LYS 209 HD2 0.08 0.04 -0.09 -0.04 1.69 1.68 3dafA1 LYS 209 HD3 0.08 0.04 -0.08 -0.04 1.68 1.68 3dafA1 LYS 209 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 3dafA1 LYS 209 HE3 0.03 -0.11 -0.01 -0.04 2.99 2.86 3dafA1 GLY 210 H 0.05 0.13 0.07 -0.55 8.43 8.14 3dafA1 GLY 210 HA2 0.06 0.08 0.71 -0.51 4.01 4.34 3dafA1 GLY 210 HA3 0.03 0.08 0.42 -0.51 4.01 4.02 3dafA1 GLN 211 H 0.06 0.35 0.20 -0.55 8.47 8.54 3dafA1 GLN 211 HA -0.07 0.22 0.53 -0.75 4.36 4.28 3dafA1 GLN 211 HB2 0.08 -0.08 -0.12 -0.04 2.15 2.00 3dafA1 GLN 211 HB3 0.11 0.06 -0.32 -0.04 2.02 1.84 3dafA1 GLN 211 HG2 0.16 -0.04 -0.26 -0.04 2.40 2.22 3dafA1 GLN 211 HG3 0.31 0.14 -0.30 -0.04 2.39 2.50 3dafA1 GLN 211 HE21 0.17 -0.02 -0.12 -0.04 6.97 6.96 3dafA1 GLN 211 HE22 0.28 0.25 -0.14 -0.04 7.69 8.04 3dafA1 VAL 212 H -0.26 0.33 0.17 -0.55 8.24 7.92 3dafA1 VAL 212 HA -0.02 0.24 0.63 -0.75 4.13 4.23 3dafA1 VAL 212 HB -0.44 0.09 -0.28 -0.04 2.12 1.45 3dafA1 VAL 212 HG13 -0.31 0.02 -0.16 -0.04 0.97 0.48 3dafA1 VAL 212 HG23 -0.94 -0.01 -0.25 -0.04 0.95 -0.29 3dafA1 TYR 213 H 0.17 0.54 0.24 -0.55 8.29 8.69 3dafA1 TYR 213 HA 0.12 0.24 0.89 -0.75 4.56 5.05 3dafA1 TYR 213 HB2 -0.06 -0.08 0.08 -0.04 3.06 2.96 3dafA1 TYR 213 HB3 -0.03 -0.05 -0.06 -0.04 2.98 2.80 3dafA1 TYR 213 HD2 0.03 0.07 -0.24 -0.04 7.15 6.97 3dafA1 TYR 213 HE2 -0.14 0.09 -0.25 -0.04 6.85 6.51 3dafA1 ILE 214 H 0.14 0.79 0.34 -0.55 8.25 8.96 3dafA1 ILE 214 HA 0.10 0.22 0.90 -0.75 4.18 4.63 3dafA1 ILE 214 HB 0.12 -0.01 0.08 -0.04 1.89 2.03 3dafA1 ILE 214 HG12 0.11 0.16 -0.15 -0.04 1.49 1.57 3dafA1 ILE 214 HG13 0.02 -0.08 -0.46 -0.04 1.21 0.65 3dafA1 ILE 214 HG23 0.11 0.02 -0.08 -0.04 0.93 0.94 3dafA1 ILE 214 HD13 0.14 -0.01 -0.27 -0.04 0.88 0.71 3dafA1 ALA 215 H 0.10 -0.01 0.28 -0.55 8.40 8.23 3dafA1 ALA 215 HA 0.11 0.24 0.58 -0.75 4.34 4.52 3dafA1 ALA 215 HB3 0.19 -0.03 0.11 -0.04 1.41 1.64 3dafA1 GLU 216 H 0.08 0.59 0.39 -0.55 8.60 9.12 3dafA1 GLU 216 HA 0.07 0.18 0.94 -0.75 4.29 4.73 3dafA1 GLU 216 HB2 0.02 -0.10 -0.13 -0.04 2.09 1.84 3dafA1 GLU 216 HB3 0.01 0.02 0.01 -0.04 1.99 1.98 3dafA1 GLU 216 HG2 0.01 0.04 -0.09 -0.04 2.34 2.26 3dafA1 GLU 216 HG3 0.03 0.07 -0.14 -0.04 2.34 2.26 3dafA1 GLY 217 H 0.01 0.23 0.17 -0.55 8.43 8.29 3dafA1 GLY 217 HA2 -0.14 0.07 0.37 -0.51 4.01 3.79 3dafA1 GLY 217 HA3 -0.24 0.11 0.88 -0.51 4.01 4.25 3dafA1 TYR 218 H 0.16 0.14 0.00 -0.55 8.29 8.04 3dafA1 TYR 218 HA 0.05 0.24 0.95 -0.75 4.56 5.04 3dafA1 TYR 218 HB2 0.11 0.13 0.02 -0.04 3.06 3.28 3dafA1 TYR 218 HB3 0.08 0.03 0.21 -0.04 2.98 3.25 3dafA1 TYR 218 HD2 0.08 0.04 -0.11 -0.04 7.15 7.12 3dafA1 TYR 218 HE2 0.05 -0.04 -0.06 -0.04 6.85 6.76 3dafA1 ALA 219 H 0.07 0.00 0.10 -0.55 8.40 8.03 3dafA1 ALA 219 HA 0.06 0.20 0.82 -0.75 4.34 4.67 3dafA1 ALA 219 HB3 0.08 0.04 -0.17 -0.04 1.41 1.31 3dafA1 SER 220 H 0.03 0.20 0.15 -0.55 8.46 8.29 3dafA1 SER 220 HA 0.01 0.15 0.56 -0.75 4.49 4.45 3dafA1 SER 220 HB2 0.01 -0.00 0.16 -0.04 3.95 4.08 3dafA1 SER 220 HB3 0.01 0.19 0.15 -0.04 3.93 4.25 3dafA1 GLU 221 H 0.00 0.22 0.19 -0.55 8.60 8.46 3dafA1 GLU 221 HA 0.00 0.08 0.47 -0.75 4.29 4.08 3dafA1 GLU 221 HB2 -0.00 0.04 0.16 -0.04 2.09 2.24 3dafA1 GLU 221 HB3 0.00 0.00 0.10 -0.04 1.99 2.06 3dafA1 GLU 221 HG2 -0.01 0.01 -0.10 -0.04 2.34 2.20 3dafA1 GLU 221 HG3 -0.01 0.00 0.05 -0.04 2.34 2.34 3dafA1 GLU 222 H 0.01 0.06 -0.21 -0.55 8.60 7.92 3dafA1 GLU 222 HA 0.02 0.12 0.42 -0.75 4.29 4.10 3dafA1 GLU 222 HB2 0.01 0.11 -0.08 -0.04 2.09 2.09 3dafA1 GLU 222 HB3 0.01 0.07 0.05 -0.04 1.99 2.09 3dafA1 GLU 222 HG2 0.01 -0.17 0.06 -0.04 2.34 2.19 3dafA1 GLU 222 HG3 0.01 0.13 0.03 -0.04 2.34 2.46 3dafA1 ALA 223 H 0.02 0.02 -0.16 -0.55 8.40 7.73 3dafA1 ALA 223 HA 0.03 0.13 0.54 -0.75 4.34 4.28 3dafA1 ALA 223 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 3dafA1 VAL 224 H 0.04 0.57 -0.16 -0.55 8.24 8.14 3dafA1 VAL 224 HA 0.07 0.04 0.35 -0.75 4.13 3.83 3dafA1 VAL 224 HB 0.02 0.07 0.09 -0.04 2.12 2.26 3dafA1 VAL 224 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 3dafA1 VAL 224 HG23 0.05 -0.00 -0.04 -0.04 0.95 0.92 3dafA1 ASN 225 H 0.03 0.54 -0.22 -0.55 8.53 8.33 3dafA1 ASN 225 HA 0.11 0.00 0.46 -0.75 4.76 4.58 3dafA1 ASN 225 HB2 0.03 0.13 0.17 -0.04 2.88 3.17 3dafA1 ASN 225 HB3 0.06 0.02 -0.05 -0.04 2.79 2.77 3dafA1 ASN 225 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 3dafA1 ASN 225 HD22 0.05 0.02 -0.03 -0.04 7.74 7.74 3dafA1 LYS 226 H 0.05 0.55 -0.14 -0.55 8.42 8.32 3dafA1 LYS 226 HA 0.03 0.02 0.45 -0.75 4.32 4.07 3dafA1 LYS 226 HB2 0.02 0.01 0.12 -0.04 1.87 1.98 3dafA1 LYS 226 HB3 0.03 0.08 0.21 -0.04 1.79 2.06 3dafA1 LYS 226 HG2 0.01 0.00 -0.22 -0.04 1.46 1.21 3dafA1 LYS 226 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.39 3dafA1 LYS 226 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 3dafA1 LYS 226 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 3dafA1 LYS 226 HE2 -0.01 0.00 -0.08 -0.04 2.99 2.87 3dafA1 LYS 226 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 3dafA1 LEU 227 H 0.06 0.57 -0.16 -0.55 8.37 8.30 3dafA1 LEU 227 HA 0.04 0.03 0.34 -0.75 4.35 4.01 3dafA1 LEU 227 HB2 0.07 0.15 0.09 -0.04 1.64 1.91 3dafA1 LEU 227 HB3 0.13 0.02 -0.02 -0.04 1.64 1.72 3dafA1 LEU 227 HG 0.04 0.01 -0.08 -0.04 1.64 1.56 3dafA1 LEU 227 HD13 0.18 -0.03 -0.11 -0.04 0.93 0.92 3dafA1 LEU 227 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.75 3dafA1 TYR 228 H 0.19 0.66 -0.09 -0.55 8.29 8.50 3dafA1 TYR 228 HA -0.01 -0.03 0.38 -0.75 4.56 4.14 3dafA1 TYR 228 HB2 0.00 -0.02 0.02 -0.04 3.06 3.02 3dafA1 TYR 228 HB3 -0.00 0.10 0.14 -0.04 2.98 3.18 3dafA1 TYR 228 HD2 -0.04 -0.01 -0.17 -0.04 7.15 6.90 3dafA1 TYR 228 HE2 -0.09 0.10 -0.15 -0.04 6.85 6.67 3dafA1 GLU 229 H 0.08 0.64 -0.13 -0.55 8.60 8.65 3dafA1 GLU 229 HA -0.22 0.01 0.47 -0.75 4.29 3.80 3dafA1 GLU 229 HB2 0.01 0.14 0.12 -0.04 2.09 2.31 3dafA1 GLU 229 HB3 -0.03 -0.02 -0.00 -0.04 1.99 1.90 3dafA1 GLU 229 HG2 0.12 0.12 0.05 -0.04 2.34 2.59 3dafA1 GLU 229 HG3 0.04 -0.04 -0.01 -0.04 2.34 2.28 3dafA1 ILE 230 H -0.01 0.45 -0.22 -0.55 8.25 7.92 3dafA1 ILE 230 HA -0.03 0.05 0.41 -0.75 4.18 3.85 3dafA1 ILE 230 HB 0.00 0.06 0.15 -0.04 1.89 2.06 3dafA1 ILE 230 HG12 -0.03 -0.02 -0.03 -0.04 1.49 1.37 3dafA1 ILE 230 HG13 -0.02 0.03 0.01 -0.04 1.21 1.19 3dafA1 ILE 230 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.68 3dafA1 ILE 230 HD13 -0.03 -0.02 -0.14 -0.04 0.88 0.65 3dafA1 GLY 231 H 0.00 0.71 -0.13 -0.55 8.43 8.47 3dafA1 GLY 231 HA2 0.09 -0.03 0.16 -0.51 4.01 3.73 3dafA1 GLY 231 HA3 -0.02 0.03 0.17 -0.51 4.01 3.67 3dafA1 LYS 232 H -0.26 0.54 -0.32 -0.55 8.42 7.82 3dafA1 LYS 232 HA -0.24 -0.07 0.07 -0.75 4.32 3.32 3dafA1 LYS 232 HB2 -0.29 0.14 0.06 -0.04 1.87 1.74 3dafA1 LYS 232 HB3 -0.21 0.01 -0.13 -0.04 1.79 1.42 3dafA1 LYS 232 HG2 -0.44 -0.13 -0.05 -0.04 1.46 0.79 3dafA1 LYS 232 HG3 -0.93 0.15 -0.04 -0.04 1.46 0.60 3dafA1 LYS 232 HD2 -0.22 0.03 -0.03 -0.04 1.69 1.42 3dafA1 LYS 232 HD3 -0.35 -0.05 -0.03 -0.04 1.68 1.22 3dafA1 LYS 232 HE2 -0.63 -0.03 -0.13 -0.04 2.99 2.16 3dafA1 LYS 232 HE3 -0.23 0.07 -0.02 -0.04 2.99 2.76 3dafA1 ILE 233 H -0.10 0.35 -0.36 -0.55 8.25 7.59 3dafA1 ILE 233 HA -0.06 0.05 0.41 -0.75 4.18 3.83 3dafA1 ILE 233 HB -0.04 0.08 0.12 -0.04 1.89 2.00 3dafA1 ILE 233 HG12 -0.05 -0.03 0.00 -0.04 1.49 1.37 3dafA1 ILE 233 HG13 -0.08 0.01 0.02 -0.04 1.21 1.13 3dafA1 ILE 233 HG23 -0.02 -0.02 -0.20 -0.04 0.93 0.64 3dafA1 ILE 233 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.77 3dafA1 ALA 234 H -0.02 0.62 -0.03 -0.55 8.40 8.42 3dafA1 ALA 234 HA 0.01 0.13 0.28 -0.75 4.34 4.01 3dafA1 ALA 234 HB3 0.05 -0.04 -0.14 -0.04 1.41 1.24 3dafA1 ARG 235 H -0.04 0.58 -0.22 -0.55 8.46 8.22 3dafA1 ARG 235 HA 0.02 0.11 0.55 -0.75 4.34 4.27 3dafA1 ARG 235 HB2 -0.13 0.20 -0.16 -0.04 1.90 1.77 3dafA1 ARG 235 HB3 -0.06 -0.14 -0.16 -0.04 1.80 1.40 3dafA1 ARG 235 HG2 0.00 -0.04 -0.29 -0.04 1.67 1.30 3dafA1 ARG 235 HG3 -0.32 -0.08 -0.16 -0.04 1.67 1.06 3dafA1 ARG 235 HD2 -0.27 -0.11 -0.14 -0.04 3.22 2.66 3dafA1 ARG 235 HD3 -0.06 0.23 -0.20 -0.04 3.22 3.15 3dafA1 GLY 236 H -0.07 0.31 -0.40 -0.55 8.43 7.73 3dafA1 GLY 236 HA2 -0.05 0.08 0.33 -0.51 4.01 3.85 3dafA1 GLY 236 HA3 -0.04 0.05 0.49 -0.51 4.01 4.01 3dafA1 LYS 237 H -0.12 0.29 -0.61 -0.55 8.42 7.43 3dafA1 LYS 237 HA -0.25 0.11 0.64 -0.75 4.32 4.06 3dafA1 LYS 237 HB2 -0.12 0.05 0.10 -0.04 1.87 1.85 3dafA1 LYS 237 HB3 -0.41 -0.08 -0.03 -0.04 1.79 1.23 3dafA1 LYS 237 HG2 -0.09 0.05 0.01 -0.04 1.46 1.38 3dafA1 LYS 237 HG3 -0.04 0.08 -0.20 -0.04 1.46 1.26 3dafA1 LYS 237 HD2 0.09 -0.07 -0.03 -0.04 1.69 1.63 3dafA1 LYS 237 HD3 0.05 -0.04 -0.02 -0.04 1.68 1.63 3dafA1 LYS 237 HE2 0.05 0.15 0.01 -0.04 2.99 3.16 3dafA1 LYS 237 HE3 0.14 -0.05 -0.04 -0.04 2.99 3.00 3dafA1 ALA 238 H -0.49 0.29 0.12 -0.55 8.40 7.77 3dafA1 ALA 238 HA -0.34 0.22 0.84 -0.75 4.34 4.31 3dafA1 ALA 238 HB3 -0.28 -0.01 -0.20 -0.04 1.41 0.88 3dafA1 PHE 239 H -0.14 0.69 0.33 -0.55 8.34 8.66 3dafA1 PHE 239 HA 0.05 0.13 0.85 -0.75 4.62 4.91 3dafA1 PHE 239 HB2 -0.23 -0.05 0.07 -0.04 3.15 2.89 3dafA1 PHE 239 HB3 0.02 0.02 -0.04 -0.04 3.06 3.02 3dafA1 PHE 239 HD2 -0.45 0.02 -0.09 -0.04 7.28 6.72 3dafA1 PHE 239 HE2 -0.06 0.02 -0.10 -0.04 7.38 7.20 3dafA1 PHE 239 HZ -0.00 0.02 -0.08 -0.04 7.32 7.22 3dafA1 LYS 240 H 0.06 0.22 0.15 -0.55 8.42 8.29 3dafA1 LYS 240 HA 0.07 0.29 0.98 -0.75 4.32 4.91 3dafA1 LYS 240 HB2 -0.14 -0.02 0.06 -0.04 1.87 1.73 3dafA1 LYS 240 HB3 -0.05 -0.02 -0.01 -0.04 1.79 1.66 3dafA1 LYS 240 HG2 -0.06 0.04 -0.09 -0.04 1.46 1.31 3dafA1 LYS 240 HG3 -0.50 -0.00 -0.10 -0.04 1.46 0.82 3dafA1 LYS 240 HD2 -0.24 -0.04 -0.08 -0.04 1.69 1.28 3dafA1 LYS 240 HD3 -0.36 0.02 -0.14 -0.04 1.68 1.16 3dafA1 LYS 240 HE2 -2.30 0.05 -0.06 -0.04 2.99 0.64 3dafA1 LYS 240 HE3 -0.55 -0.01 -0.02 -0.04 2.99 2.36 3dafA1 MET 241 H 0.07 0.56 0.27 -0.55 8.47 8.83 3dafA1 MET 241 HA 0.03 0.14 0.51 -0.75 4.52 4.45 3dafA1 MET 241 HB2 0.03 0.00 0.06 -0.04 2.15 2.20 3dafA1 MET 241 HB3 0.08 0.13 -0.24 -0.04 2.03 1.96 3dafA1 MET 241 HG2 0.11 -0.04 -0.25 -0.04 2.63 2.41 3dafA1 MET 241 HG3 0.05 0.08 -0.35 -0.04 2.56 2.30 3dafA1 MET 241 HE3 0.21 0.02 -0.22 -0.04 2.10 2.06 3dafA1 PRO 242 HA 0.03 0.11 0.61 -0.51 4.44 4.68 3dafA1 PRO 242 HB2 0.01 -0.05 0.06 -0.04 2.28 2.26 3dafA1 PRO 242 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 3dafA1 PRO 242 HG2 -0.01 0.09 0.08 -0.04 2.03 2.15 3dafA1 PRO 242 HG3 -0.00 0.08 0.08 -0.04 2.03 2.15 3dafA1 PRO 242 HD2 0.00 0.13 0.19 -0.04 3.68 3.97 3dafA1 PRO 242 HD3 0.01 0.20 0.16 -0.04 3.65 3.97 3dafA1 ALA 243 H 0.10 0.63 0.40 -0.55 8.40 8.98 3dafA1 ALA 243 HA 0.14 0.03 0.47 -0.75 4.34 4.23 3dafA1 ALA 243 HB3 0.30 0.01 0.10 -0.04 1.41 1.77 3dafA1 ASN 244 H 0.08 0.14 -0.19 -0.55 8.53 8.01 3dafA1 ASN 244 HA 0.05 0.03 0.47 -0.75 4.76 4.56 3dafA1 ASN 244 HB2 0.02 0.05 0.10 -0.04 2.88 3.01 3dafA1 ASN 244 HB3 0.05 -0.00 0.09 -0.04 2.79 2.88 3dafA1 ASN 244 HD21 -0.01 0.03 -0.11 -0.04 7.03 6.90 3dafA1 ASN 244 HD22 -0.01 0.02 -0.21 -0.04 7.74 7.50 3dafA1 LEU 245 H 0.02 0.55 -0.47 -0.55 8.37 7.93 3dafA1 LEU 245 HA -0.04 0.17 0.77 -0.75 4.35 4.49 3dafA1 LEU 245 HB2 -0.01 0.15 -0.03 -0.04 1.64 1.71 3dafA1 LEU 245 HB3 -0.05 0.01 0.00 -0.04 1.64 1.55 3dafA1 LEU 245 HG -0.03 -0.12 -0.17 -0.04 1.64 1.28 3dafA1 LEU 245 HD13 -0.06 0.01 -0.00 -0.04 0.93 0.83 3dafA1 LEU 245 HD23 -0.09 0.02 -0.05 -0.04 0.89 0.73 3dafA1 ILE 246 H 0.02 0.34 -0.15 -0.55 8.25 7.92 3dafA1 ILE 246 HA -0.07 0.12 0.36 -0.75 4.18 3.83 3dafA1 ILE 246 HB 0.07 0.03 0.16 -0.04 1.89 2.11 3dafA1 ILE 246 HG12 0.07 0.07 -0.02 -0.04 1.49 1.56 3dafA1 ILE 246 HG13 0.12 -0.10 0.01 -0.04 1.21 1.20 3dafA1 ILE 246 HG23 -0.04 0.00 -0.17 -0.04 0.93 0.68 3dafA1 ILE 246 HD13 0.09 0.03 -0.31 -0.04 0.88 0.65 3dafA1 GLY 247 H -0.01 0.14 -0.12 -0.55 8.43 7.89 3dafA1 GLY 247 HA2 -0.04 0.02 0.41 -0.51 4.01 3.89 3dafA1 GLY 247 HA3 -0.02 0.07 0.24 -0.51 4.01 3.79 3dafA1 PRO 248 HA -0.07 -0.03 0.24 -0.51 4.44 4.07 3dafA1 PRO 248 HB2 -0.08 0.14 0.02 -0.04 2.28 2.32 3dafA1 PRO 248 HB3 -0.08 -0.00 0.02 -0.04 2.02 1.92 3dafA1 PRO 248 HG2 -0.05 0.15 0.13 -0.04 2.03 2.23 3dafA1 PRO 248 HG3 -0.04 -0.02 0.04 -0.04 2.03 1.97 3dafA1 PRO 248 HD2 -0.04 -0.09 -0.45 -0.04 3.68 3.07 3dafA1 PRO 248 HD3 -0.03 0.02 0.04 -0.04 3.65 3.64 3dafA1 VAL 249 H -0.13 0.36 -0.54 -0.55 8.24 7.38 3dafA1 VAL 249 HA -0.13 0.04 0.42 -0.75 4.13 3.70 3dafA1 VAL 249 HB -0.21 0.06 0.07 -0.04 2.12 2.00 3dafA1 VAL 249 HG13 -0.26 -0.01 -0.13 -0.04 0.97 0.53 3dafA1 VAL 249 HG23 -0.09 -0.01 -0.06 -0.04 0.95 0.75 3dafA1 CYS 250 H -0.23 0.37 0.04 -0.55 8.50 8.13 3dafA1 CYS 250 HA -0.32 0.25 0.76 -0.75 4.58 4.51 3dafA1 CYS 250 HB2 -0.48 -0.04 0.04 -0.04 2.97 2.46 3dafA1 CYS 250 HB3 -0.44 -0.13 0.03 -0.04 2.97 2.39 3dafA1 ASP 251 H -0.11 0.51 0.15 -0.55 8.40 8.41 3dafA1 ASP 251 HA -0.04 0.12 0.55 -0.75 4.63 4.50 3dafA1 ASP 251 HB2 -0.05 0.08 0.06 -0.04 2.71 2.76 3dafA1 ASP 251 HB3 -0.03 -0.12 0.18 -0.04 2.70 2.68 3dafA1 MET 252 H -0.04 0.13 0.15 -0.55 8.47 8.16 3dafA1 MET 252 HA -0.04 0.21 0.45 -0.75 4.52 4.38 3dafA1 MET 252 HB2 -0.03 0.06 0.15 -0.04 2.15 2.28 3dafA1 MET 252 HB3 -0.04 0.03 0.13 -0.04 2.03 2.11 3dafA1 MET 252 HG2 -0.03 -0.06 0.06 -0.04 2.63 2.56 3dafA1 MET 252 HG3 -0.03 0.01 -0.20 -0.04 2.56 2.30 3dafA1 MET 252 HE3 -0.03 0.01 0.01 -0.04 2.10 2.05 3dafA1 CYS 253 H -0.05 0.04 -0.34 -0.55 8.50 7.61 3dafA1 CYS 253 HA -0.04 0.08 0.65 -0.75 4.58 4.52 3dafA1 CYS 253 HB2 -0.05 -0.04 0.08 -0.04 2.97 2.92 3dafA1 CYS 253 HB3 -0.04 0.00 0.05 -0.04 2.97 2.94 3dafA1 SER 254 H -0.06 0.55 -0.51 -0.55 8.46 7.88 3dafA1 SER 254 HA -0.07 0.25 0.46 -0.75 4.49 4.37 3dafA1 SER 254 HB2 -0.08 -0.02 0.08 -0.04 3.95 3.89 3dafA1 SER 254 HB3 -0.10 0.24 -0.10 -0.04 3.93 3.94 3dafA1 ALA 255 H -0.04 0.25 -0.41 -0.55 8.40 7.65 3dafA1 ALA 255 HA -0.03 0.08 0.27 -0.75 4.34 3.90 3dafA1 ALA 255 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 3dafA1 VAL 256 H -0.04 0.22 -0.15 -0.55 8.24 7.72 3dafA1 VAL 256 HA -0.04 0.04 0.43 -0.75 4.13 3.80 3dafA1 VAL 256 HB -0.06 0.15 0.19 -0.04 2.12 2.36 3dafA1 VAL 256 HG13 -0.08 -0.01 -0.10 -0.04 0.97 0.74 3dafA1 VAL 256 HG23 -0.05 -0.00 0.05 -0.04 0.95 0.90 3dafA1 THR 257 H -0.05 0.60 0.01 -0.55 8.28 8.30 3dafA1 THR 257 HA -0.05 -0.06 0.39 -0.75 4.39 3.92 3dafA1 THR 257 HB -0.05 0.17 0.09 -0.04 4.32 4.49 3dafA1 THR 257 HG23 -0.09 -0.04 -0.18 -0.04 1.22 0.88 3dafA1 ALA 258 H -0.02 0.73 -0.19 -0.55 8.40 8.38 3dafA1 ALA 258 HA 0.07 -0.01 0.45 -0.75 4.34 4.09 3dafA1 ALA 258 HB3 -0.01 0.03 0.05 -0.04 1.41 1.45 3dafA1 THR 259 H -0.01 0.47 -0.16 -0.55 8.28 8.03 3dafA1 THR 259 HA -0.01 0.02 0.45 -0.75 4.39 4.10 3dafA1 THR 259 HB -0.03 0.03 0.21 -0.04 4.32 4.50 3dafA1 THR 259 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.08 3dafA1 VAL 260 H -0.01 0.70 0.01 -0.55 8.24 8.39 3dafA1 VAL 260 HA -0.01 0.01 0.42 -0.75 4.13 3.79 3dafA1 VAL 260 HB -0.02 0.10 0.13 -0.04 2.12 2.30 3dafA1 VAL 260 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 3dafA1 VAL 260 HG23 -0.06 0.02 0.03 -0.04 0.95 0.91 3dafA1 TYR 261 H 0.12 0.71 -0.05 -0.55 8.29 8.52 3dafA1 TYR 261 HA -0.02 -0.04 0.42 -0.75 4.56 4.17 3dafA1 TYR 261 HB2 -0.03 0.16 0.15 -0.04 3.06 3.30 3dafA1 TYR 261 HB3 -0.03 0.07 0.08 -0.04 2.98 3.06 3dafA1 TYR 261 HD2 -0.02 -0.01 0.03 -0.04 7.15 7.10 3dafA1 TYR 261 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 3dafA1 ALA 262 H 0.05 0.64 -0.16 -0.55 8.40 8.38 3dafA1 ALA 262 HA -0.11 -0.01 0.53 -0.75 4.34 3.99 3dafA1 ALA 262 HB3 -0.03 0.02 0.13 -0.04 1.41 1.50 3dafA1 GLY 263 H 0.00 0.64 -0.13 -0.55 8.43 8.39 3dafA1 GLY 263 HA2 -0.01 -0.04 0.43 -0.51 4.01 3.88 3dafA1 GLY 263 HA3 -0.02 0.08 0.32 -0.51 4.01 3.89 3dafA1 LEU 264 H 0.04 0.64 -0.07 -0.55 8.37 8.43 3dafA1 LEU 264 HA 0.07 -0.01 0.49 -0.75 4.35 4.15 3dafA1 LEU 264 HB2 0.16 0.11 0.16 -0.04 1.64 2.02 3dafA1 LEU 264 HB3 0.10 -0.07 0.01 -0.04 1.64 1.64 3dafA1 LEU 264 HG 0.04 0.22 0.07 -0.04 1.64 1.93 3dafA1 LEU 264 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.88 3dafA1 LEU 264 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 3dafA1 LEU 265 H -0.03 0.74 0.03 -0.55 8.37 8.57 3dafA1 LEU 265 HA -0.02 -0.02 0.54 -0.75 4.35 4.10 3dafA1 LEU 265 HB2 -0.15 0.09 0.18 -0.04 1.64 1.72 3dafA1 LEU 265 HB3 -0.12 -0.05 0.05 -0.04 1.64 1.48 3dafA1 LEU 265 HG -0.27 0.06 0.11 -0.04 1.64 1.49 3dafA1 LEU 265 HD13 -0.77 -0.01 -0.05 -0.04 0.93 0.06 3dafA1 LEU 265 HD23 -0.11 -0.02 0.02 -0.04 0.89 0.73 3dafA1 ALA 266 H -0.02 0.72 -0.07 -0.55 8.40 8.48 3dafA1 ALA 266 HA -0.03 0.00 0.44 -0.75 4.34 4.00 3dafA1 ALA 266 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 3dafA1 TYR 267 H 0.12 0.61 -0.12 -0.55 8.29 8.35 3dafA1 TYR 267 HA -0.08 0.01 0.45 -0.75 4.56 4.19 3dafA1 TYR 267 HB2 -0.04 0.09 0.16 -0.04 3.06 3.22 3dafA1 TYR 267 HB3 -0.03 0.06 0.22 -0.04 2.98 3.19 3dafA1 TYR 267 HD2 -0.04 0.02 -0.02 -0.04 7.15 7.07 3dafA1 TYR 267 HE2 -0.04 0.08 0.03 -0.04 6.85 6.88 3dafA1 ARG 268 H 0.11 0.78 -0.00 -0.55 8.46 8.80 3dafA1 ARG 268 HA -0.05 -0.06 0.44 -0.75 4.34 3.91 3dafA1 ARG 268 HB2 0.07 0.04 0.14 -0.04 1.90 2.10 3dafA1 ARG 268 HB3 0.02 0.13 0.20 -0.04 1.80 2.11 3dafA1 ARG 268 HG2 0.01 -0.03 -0.17 -0.04 1.67 1.44 3dafA1 ARG 268 HG3 0.03 -0.08 0.05 -0.04 1.67 1.63 3dafA1 ARG 268 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.15 3dafA1 ARG 268 HD3 0.04 0.00 -0.00 -0.04 3.22 3.22 3dafA1 ASP 269 H -0.02 0.64 -0.15 -0.55 8.40 8.32 3dafA1 ASP 269 HA -0.02 -0.01 0.48 -0.75 4.63 4.33 3dafA1 ASP 269 HB2 -0.03 0.11 0.20 -0.04 2.71 2.95 3dafA1 ASP 269 HB3 -0.01 -0.06 0.11 -0.04 2.70 2.69 3dafA1 ALA 270 H -0.09 0.55 -0.16 -0.55 8.40 8.15 3dafA1 ALA 270 HA 0.02 -0.04 0.45 -0.75 4.34 4.02 3dafA1 ALA 270 HB3 -0.29 0.02 0.18 -0.04 1.41 1.28 3dafA1 VAL 271 H -0.20 0.69 -0.01 -0.55 8.24 8.17 3dafA1 VAL 271 HA 0.01 0.03 0.42 -0.75 4.13 3.84 3dafA1 VAL 271 HB -0.25 0.08 0.15 -0.04 2.12 2.05 3dafA1 VAL 271 HG13 0.12 -0.01 -0.17 -0.04 0.97 0.87 3dafA1 VAL 271 HG23 -0.63 0.02 0.03 -0.04 0.95 0.33 3dafA1 THR 272 H -0.03 0.63 -0.03 -0.55 8.28 8.30 3dafA1 THR 272 HA 0.01 0.28 0.56 -0.75 4.39 4.49 3dafA1 THR 272 HB 0.01 -0.04 0.00 -0.04 4.32 4.26 3dafA1 THR 272 HG23 0.02 0.01 -0.09 -0.04 1.22 1.12 3dafA1 LYS 273 H 0.01 0.58 0.07 -0.55 8.42 8.53 3dafA1 LYS 273 HA 0.01 0.11 0.50 -0.75 4.32 4.19 3dafA1 LYS 273 HB2 0.02 0.12 0.18 -0.04 1.87 2.15 3dafA1 LYS 273 HB3 0.02 -0.04 0.05 -0.04 1.79 1.78 3dafA1 LYS 273 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 3dafA1 LYS 273 HG3 0.00 -0.04 0.13 -0.04 1.46 1.52 3dafA1 LYS 273 HD2 0.00 -0.02 0.07 -0.04 1.69 1.71 3dafA1 LYS 273 HD3 0.01 -0.00 0.03 -0.04 1.68 1.67 3dafA1 LYS 273 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 3dafA1 LYS 273 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 3dafA1 ILE 274 H 0.07 0.29 0.06 -0.55 8.25 8.12 3dafA1 ILE 274 HA 0.04 0.11 0.69 -0.75 4.18 4.26 3dafA1 ILE 274 HB 0.33 0.20 0.23 -0.04 1.89 2.61 3dafA1 ILE 274 HG12 0.12 0.02 0.11 -0.04 1.49 1.69 3dafA1 ILE 274 HG13 0.25 -0.10 0.06 -0.04 1.21 1.39 3dafA1 ILE 274 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.83 3dafA1 ILE 274 HD13 0.06 0.01 -0.06 -0.04 0.88 0.84 3dafA1 LEU 275 H 0.07 0.36 0.05 -0.55 8.37 8.31 3dafA1 LEU 275 HA -0.03 0.11 0.51 -0.75 4.35 4.18 3dafA1 LEU 275 HB2 0.05 0.13 0.22 -0.04 1.64 2.00 3dafA1 LEU 275 HB3 0.00 -0.06 0.14 -0.04 1.64 1.69 3dafA1 LEU 275 HG 0.23 0.05 -0.00 -0.04 1.64 1.87 3dafA1 LEU 275 HD13 0.19 -0.03 -0.01 -0.04 0.93 1.04 3dafA1 LEU 275 HD23 -0.18 0.01 -0.07 -0.04 0.89 0.61 3dafA1 GLY 276 H 0.01 0.02 -0.65 -0.55 8.43 7.26 3dafA1 GLY 276 HA2 -0.01 0.28 0.30 -0.51 4.01 4.07 3dafA1 GLY 276 HA3 -0.02 -0.02 0.34 -0.51 4.01 3.80 3dafA1 ALA 277 H -0.00 0.43 -0.11 -0.55 8.40 8.17 3dafA1 ALA 277 HA -0.07 0.13 0.64 -0.75 4.34 4.28 3dafA1 ALA 277 HB3 -0.08 -0.02 0.00 -0.04 1.41 1.27 3dafA1 PRO 278 HA 0.03 0.14 0.49 -0.51 4.44 4.60 3dafA1 PRO 278 HB2 0.10 -0.27 0.06 -0.04 2.28 2.13 3dafA1 PRO 278 HB3 0.05 0.04 0.14 -0.04 2.02 2.21 3dafA1 PRO 278 HG2 0.01 0.05 0.10 -0.04 2.03 2.14 3dafA1 PRO 278 HG3 0.00 0.14 0.11 -0.04 2.03 2.23 3dafA1 PRO 278 HD2 -0.04 0.02 0.20 -0.04 3.68 3.82 3dafA1 PRO 278 HD3 -0.07 0.26 0.24 -0.04 3.65 4.04 3dafA1 ALA 279 H 0.04 0.21 0.18 -0.55 8.40 8.29 3dafA1 ALA 279 HA 0.06 0.13 0.53 -0.75 4.34 4.30 3dafA1 ALA 279 HB3 0.04 0.03 0.10 -0.04 1.41 1.53 3dafA1 ASP 280 H 0.06 0.13 -0.12 -0.55 8.40 7.92 3dafA1 ASP 280 HA 0.05 0.08 0.40 -0.75 4.63 4.40 3dafA1 ASP 280 HB2 0.07 -0.00 0.06 -0.04 2.71 2.80 3dafA1 ASP 280 HB3 0.06 0.05 -0.01 -0.04 2.70 2.76 3dafA1 PHE 281 H 0.21 0.17 -0.44 -0.55 8.34 7.73 3dafA1 PHE 281 HA 0.03 0.05 0.43 -0.75 4.62 4.38 3dafA1 PHE 281 HB2 0.02 -0.03 0.07 -0.04 3.15 3.17 3dafA1 PHE 281 HB3 0.01 0.21 0.06 -0.04 3.06 3.29 3dafA1 PHE 281 HD2 0.01 0.01 -0.09 -0.04 7.28 7.16 3dafA1 PHE 281 HE2 0.03 0.02 -0.04 -0.04 7.38 7.35 3dafA1 PHE 281 HZ 0.04 0.02 -0.03 -0.04 7.32 7.32 3dafA1 ALA 282 H 0.15 0.40 -0.11 -0.55 8.40 8.29 3dafA1 ALA 282 HA -0.00 0.04 0.38 -0.75 4.34 4.00 3dafA1 ALA 282 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 3dafA1 GLN 283 H 0.04 0.63 -0.21 -0.55 8.47 8.38 3dafA1 GLN 283 HA 0.04 -0.00 0.42 -0.75 4.36 4.07 3dafA1 GLN 283 HB2 0.04 0.01 0.06 -0.04 2.15 2.22 3dafA1 GLN 283 HB3 0.03 0.07 0.14 -0.04 2.02 2.21 3dafA1 GLN 283 HG2 0.01 0.01 -0.21 -0.04 2.40 2.17 3dafA1 GLN 283 HG3 0.02 -0.05 0.02 -0.04 2.39 2.34 3dafA1 GLN 283 HE21 0.01 0.00 -0.03 -0.04 6.97 6.92 3dafA1 GLN 283 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 3dafA1 MET 284 H -0.04 0.65 -0.03 -0.55 8.47 8.51 3dafA1 MET 284 HA -0.03 -0.01 0.42 -0.75 4.52 4.14 3dafA1 MET 284 HB2 -0.02 -0.03 0.11 -0.04 2.15 2.17 3dafA1 MET 284 HB3 -0.10 0.12 0.21 -0.04 2.03 2.22 3dafA1 MET 284 HG2 -0.15 0.05 -0.43 -0.04 2.63 2.05 3dafA1 MET 284 HG3 -0.04 -0.05 -0.08 -0.04 2.56 2.34 3dafA1 MET 284 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.07 3dafA1 MET 285 H -0.25 0.57 -0.15 -0.55 8.47 8.10 3dafA1 MET 285 HA -0.14 0.01 0.44 -0.75 4.52 4.08 3dafA1 MET 285 HB2 -0.02 0.15 0.17 -0.04 2.15 2.41 3dafA1 MET 285 HB3 -0.04 -0.05 -0.04 -0.04 2.03 1.86 3dafA1 MET 285 HG2 -0.91 0.08 0.06 -0.04 2.63 1.81 3dafA1 MET 285 HG3 -0.41 -0.01 -0.01 -0.04 2.56 2.09 3dafA1 MET 285 HE3 -0.15 -0.00 -0.05 -0.04 2.10 1.85 3dafA1 ALA 286 H -0.01 0.68 -0.05 -0.55 8.40 8.47 3dafA1 ALA 286 HA -0.24 -0.01 0.36 -0.75 4.34 3.70 3dafA1 ALA 286 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 3dafA1 ASP 287 H -0.04 0.70 -0.18 -0.55 8.40 8.32 3dafA1 ASP 287 HA -0.02 -0.04 0.37 -0.75 4.63 4.18 3dafA1 ASP 287 HB2 -0.01 0.05 0.10 -0.04 2.71 2.80 3dafA1 ASP 287 HB3 -0.03 0.14 0.16 -0.04 2.70 2.93 3dafA1 GLU 288 H -0.05 0.50 -0.11 -0.55 8.60 8.39 3dafA1 GLU 288 HA -0.03 0.00 0.47 -0.75 4.29 3.99 3dafA1 GLU 288 HB2 -0.04 0.06 0.14 -0.04 2.09 2.22 3dafA1 GLU 288 HB3 -0.05 0.09 0.12 -0.04 1.99 2.11 3dafA1 GLU 288 HG2 -0.02 0.02 -0.00 -0.04 2.34 2.29 3dafA1 GLU 288 HG3 -0.03 -0.02 -0.10 -0.04 2.34 2.15 3dafA1 ALA 289 H -0.08 0.53 -0.10 -0.55 8.40 8.20 3dafA1 ALA 289 HA -0.06 0.02 0.45 -0.75 4.34 4.00 3dafA1 ALA 289 HB3 -0.13 0.05 0.10 -0.04 1.41 1.39 3dafA1 LEU 290 H -0.06 0.67 -0.11 -0.55 8.37 8.33 3dafA1 LEU 290 HA -0.03 0.00 0.32 -0.75 4.35 3.88 3dafA1 LEU 290 HB2 -0.02 0.11 0.19 -0.04 1.64 1.88 3dafA1 LEU 290 HB3 -0.00 0.00 -0.00 -0.04 1.64 1.59 3dafA1 LEU 290 HG -0.05 0.24 0.04 -0.04 1.64 1.82 3dafA1 LEU 290 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.82 3dafA1 LEU 290 HD23 -0.05 -0.03 -0.01 -0.04 0.89 0.76 3dafA1 THR 291 H -0.01 0.73 -0.01 -0.55 8.28 8.44 3dafA1 THR 291 HA 0.03 -0.01 0.40 -0.75 4.39 4.05 3dafA1 THR 291 HB -0.01 0.11 0.18 -0.04 4.32 4.55 3dafA1 THR 291 HG23 -0.02 -0.02 -0.05 -0.04 1.22 1.09 3dafA1 GLN 292 H -0.01 0.61 -0.17 -0.55 8.47 8.36 3dafA1 GLN 292 HA -0.00 0.02 0.33 -0.75 4.36 3.95 3dafA1 GLN 292 HB2 -0.02 0.09 0.10 -0.04 2.15 2.28 3dafA1 GLN 292 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.95 3dafA1 GLN 292 HG2 -0.02 0.16 0.09 -0.04 2.40 2.60 3dafA1 GLN 292 HG3 -0.01 -0.02 -0.00 -0.04 2.39 2.31 3dafA1 GLN 292 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 3dafA1 GLN 292 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.62 3dafA1 ILE 293 H -0.00 0.59 -0.06 -0.55 8.25 8.23 3dafA1 ILE 293 HA -0.00 0.06 0.59 -0.75 4.18 4.07 3dafA1 ILE 293 HB -0.03 0.04 0.12 -0.04 1.89 1.99 3dafA1 ILE 293 HG12 -0.03 0.12 0.07 -0.04 1.49 1.60 3dafA1 ILE 293 HG13 -0.04 -0.03 -0.00 -0.04 1.21 1.09 3dafA1 ILE 293 HG23 -0.04 -0.01 -0.08 -0.04 0.93 0.76 3dafA1 ILE 293 HD13 -0.02 -0.00 -0.03 -0.04 0.88 0.78 3dafA1 HIS 294 H 0.09 0.64 -0.03 -0.55 8.41 8.56 3dafA1 HIS 294 HA -0.03 -0.02 0.53 -0.75 4.63 4.37 3dafA1 HIS 294 HB2 -0.03 0.14 0.17 -0.04 3.26 3.51 3dafA1 HIS 294 HB3 -0.02 0.09 0.14 -0.04 3.20 3.36 3dafA1 HIS 294 HD2 -0.03 -0.00 -0.02 -0.04 6.97 6.88 3dafA1 HIS 294 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.66 3dafA1 ASN 295 H 0.04 0.67 -0.05 -0.55 8.53 8.65 3dafA1 ASN 295 HA -0.04 -0.03 0.42 -0.75 4.76 4.36 3dafA1 ASN 295 HB2 -0.01 0.12 0.18 -0.04 2.88 3.13 3dafA1 ASN 295 HB3 -0.02 -0.04 -0.02 -0.04 2.79 2.67 3dafA1 ASN 295 HD21 -0.03 -0.05 -0.03 -0.04 7.03 6.88 3dafA1 ASN 295 HD22 -0.02 -0.00 -0.03 -0.04 7.74 7.65 3dafA1 LEU 296 H 0.02 0.58 -0.22 -0.55 8.37 8.21 3dafA1 LEU 296 HA 0.00 -0.01 0.40 -0.75 4.35 3.99 3dafA1 LEU 296 HB2 -0.00 0.03 0.14 -0.04 1.64 1.77 3dafA1 LEU 296 HB3 0.00 0.18 0.24 -0.04 1.64 2.03 3dafA1 LEU 296 HG -0.00 -0.04 -0.26 -0.04 1.64 1.30 3dafA1 LEU 296 HD13 -0.00 0.01 0.06 -0.04 0.93 0.95 3dafA1 LEU 296 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 3dafA1 MET 297 H 0.04 0.55 -0.15 -0.55 8.47 8.36 3dafA1 MET 297 HA 0.01 0.01 0.25 -0.75 4.52 4.03 3dafA1 MET 297 HB2 0.00 0.03 0.09 -0.04 2.15 2.23 3dafA1 MET 297 HB3 0.08 0.11 0.16 -0.04 2.03 2.33 3dafA1 MET 297 HG2 0.02 -0.04 -0.16 -0.04 2.63 2.41 3dafA1 MET 297 HG3 -0.00 -0.07 -0.01 -0.04 2.56 2.43 3dafA1 MET 297 HE3 -0.02 0.00 -0.01 -0.04 2.10 2.03 3dafA1 LYS 298 H 0.07 0.64 -0.03 -0.55 8.42 8.54 3dafA1 LYS 298 HA 0.02 -0.04 0.41 -0.75 4.32 3.96 3dafA1 LYS 298 HB2 -0.02 0.07 0.14 -0.04 1.87 2.01 3dafA1 LYS 298 HB3 -0.02 -0.03 -0.00 -0.04 1.79 1.69 3dafA1 LYS 298 HG2 0.03 -0.07 0.02 -0.04 1.46 1.40 3dafA1 LYS 298 HG3 0.07 0.21 0.03 -0.04 1.46 1.72 3dafA1 LYS 298 HD2 -0.10 -0.00 -0.02 -0.04 1.69 1.52 3dafA1 LYS 298 HD3 -0.22 -0.05 -0.03 -0.04 1.68 1.33 3dafA1 LYS 298 HE2 -0.16 0.05 -0.16 -0.04 2.99 2.67 3dafA1 LYS 298 HE3 -0.20 -0.02 -0.05 -0.04 2.99 2.68 3dafA1 GLU 299 H 0.00 0.67 -0.11 -0.55 8.60 8.62 3dafA1 GLU 299 HA -0.01 0.03 0.52 -0.75 4.29 4.08 3dafA1 GLU 299 HB2 -0.00 0.07 0.13 -0.04 2.09 2.25 3dafA1 GLU 299 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 3dafA1 GLU 299 HG2 -0.02 0.05 0.08 -0.04 2.34 2.42 3dafA1 GLU 299 HG3 -0.01 -0.06 -0.01 -0.04 2.34 2.22 3dafA1 LYS 300 H 0.00 0.59 -0.06 -0.55 8.42 8.40 3dafA1 LYS 300 HA -0.00 0.09 0.58 -0.75 4.32 4.23 3dafA1 LYS 300 HB2 -0.00 0.13 -0.01 -0.04 1.87 1.95 3dafA1 LYS 300 HB3 -0.00 -0.07 -0.20 -0.04 1.79 1.48 3dafA1 LYS 300 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.41 3dafA1 LYS 300 HG3 -0.00 -0.06 0.02 -0.04 1.46 1.37 3dafA1 LYS 300 HD2 -0.00 0.06 -0.10 -0.04 1.69 1.61 3dafA1 LYS 300 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.53 3dafA1 LYS 300 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.87 3dafA1 LYS 300 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 3dafA1 GLY 301 H 0.00 0.35 -0.29 -0.55 8.43 7.95 3dafA1 GLY 301 HA2 0.00 0.04 0.41 -0.51 4.01 3.95 3dafA1 GLY 301 HA3 0.00 0.06 0.66 -0.51 4.01 4.22 3dafA1 ILE 302 H -0.00 0.14 0.14 -0.55 8.25 7.98 3dafA1 ILE 302 HA -0.01 0.07 0.31 -0.75 4.18 3.80 3dafA1 ILE 302 HB -0.01 0.00 0.13 -0.04 1.89 1.98 3dafA1 ILE 302 HG12 -0.02 0.03 -0.00 -0.04 1.49 1.46 3dafA1 ILE 302 HG13 -0.03 -0.00 0.08 -0.04 1.21 1.22 3dafA1 ILE 302 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.84 3dafA1 ILE 302 HD13 -0.03 -0.00 0.00 -0.04 0.88 0.81 3dafA1 ALA 303 H -0.00 0.07 -0.21 -0.55 8.40 7.72 3dafA1 ALA 303 HA 0.00 0.10 0.54 -0.75 4.34 4.23 3dafA1 ALA 303 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 3dafA1 ASN 304 H -0.00 0.54 -0.45 -0.55 8.53 8.07 3dafA1 ASN 304 HA 0.00 0.17 0.71 -0.75 4.76 4.89 3dafA1 ASN 304 HB2 0.00 0.30 0.01 -0.04 2.88 3.15 3dafA1 ASN 304 HB3 0.00 -0.07 0.13 -0.04 2.79 2.81 3dafA1 ASN 304 HD21 0.00 -0.03 -0.14 -0.04 7.03 6.82 3dafA1 ASN 304 HD22 0.00 0.05 -0.16 -0.04 7.74 7.59 3dafA1 MET 305 H -0.00 0.28 -0.14 -0.55 8.47 8.05 3dafA1 MET 305 HA -0.00 0.08 0.37 -0.75 4.52 4.21 3dafA1 MET 305 HB2 -0.02 0.03 0.07 -0.04 2.15 2.19 3dafA1 MET 305 HB3 -0.01 -0.02 -0.02 -0.04 2.03 1.93 3dafA1 MET 305 HG2 -0.01 0.03 -0.19 -0.04 2.63 2.43 3dafA1 MET 305 HG3 -0.01 0.12 0.02 -0.04 2.56 2.65 3dafA1 MET 305 HE3 -0.04 0.05 0.04 -0.04 2.10 2.11 3dafA1 GLU 306 H 0.00 0.16 -0.21 -0.55 8.60 8.01 3dafA1 GLU 306 HA 0.00 0.34 0.27 -0.75 4.29 4.15 3dafA1 GLU 306 HB2 0.02 0.02 -0.01 -0.04 2.09 2.08 3dafA1 GLU 306 HB3 0.02 -0.03 0.10 -0.04 1.99 2.03 3dafA1 GLU 306 HG2 0.06 0.18 0.09 -0.04 2.34 2.63 3dafA1 GLU 306 HG3 0.01 -0.04 0.05 -0.04 2.34 2.33 3dafA1 GLU 307 H 0.00 0.34 -0.52 -0.55 8.60 7.87 3dafA1 GLU 307 HA 0.00 0.03 0.34 -0.75 4.29 3.91 3dafA1 GLU 307 HB2 0.00 0.25 0.11 -0.04 2.09 2.41 3dafA1 GLU 307 HB3 0.00 -0.04 -0.00 -0.04 1.99 1.91 3dafA1 GLU 307 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 3dafA1 GLU 307 HG3 0.01 -0.07 -0.01 -0.04 2.34 2.22 3dafA1 ALA 308 H 0.00 0.33 -0.21 -0.55 8.40 7.98 3dafA1 ALA 308 HA -0.00 0.11 0.75 -0.75 4.34 4.45 3dafA1 ALA 308 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.44 3dafA1 LEU 309 H -0.00 0.58 0.03 -0.55 8.37 8.44 3dafA1 LEU 309 HA -0.00 0.13 0.89 -0.75 4.35 4.61 3dafA1 LEU 309 HB2 -0.01 -0.00 -0.13 -0.04 1.64 1.46 3dafA1 LEU 309 HB3 -0.01 -0.00 0.05 -0.04 1.64 1.63 3dafA1 LEU 309 HG -0.01 0.00 -0.42 -0.04 1.64 1.18 3dafA1 LEU 309 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.82 3dafA1 LEU 309 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.72 3dafA1 ASP 310 H 0.00 0.16 0.01 -0.55 8.40 8.03 3dafA1 ASP 310 HA 0.01 0.21 0.60 -0.75 4.63 4.70 3dafA1 ASP 310 HB2 0.01 0.15 0.14 -0.04 2.71 2.96 3dafA1 ASP 310 HB3 0.01 -0.07 0.17 -0.04 2.70 2.77 3dafA1 PRO 311 HA -0.00 0.04 0.42 -0.51 4.44 4.39 3dafA1 PRO 311 HB2 0.05 0.21 -0.14 -0.04 2.28 2.36 3dafA1 PRO 311 HB3 0.01 -0.06 0.08 -0.04 2.02 2.01 3dafA1 PRO 311 HG2 0.06 0.17 0.07 -0.04 2.03 2.28 3dafA1 PRO 311 HG3 -0.01 0.00 0.08 -0.04 2.03 2.07 3dafA1 PRO 311 HD2 0.03 0.11 0.27 -0.04 3.68 4.05 3dafA1 PRO 311 HD3 0.02 0.23 0.38 -0.04 3.65 4.23 3dafA1 ALA 312 H 0.02 0.09 -0.33 -0.55 8.40 7.63 3dafA1 ALA 312 HA 0.01 0.08 0.30 -0.75 4.34 3.98 3dafA1 ALA 312 HB3 0.01 0.03 0.04 -0.04 1.41 1.44 3dafA1 ALA 313 H 0.01 0.59 -0.38 -0.55 8.40 8.07 3dafA1 ALA 313 HA 0.01 0.03 0.38 -0.75 4.34 4.01 3dafA1 ALA 313 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 3dafA1 LEU 314 H 0.00 0.47 -0.34 -0.55 8.37 7.96 3dafA1 LEU 314 HA 0.00 0.04 0.35 -0.75 4.35 4.00 3dafA1 LEU 314 HB2 -0.00 0.23 0.08 -0.04 1.64 1.91 3dafA1 LEU 314 HB3 -0.01 -0.08 0.04 -0.04 1.64 1.55 3dafA1 LEU 314 HG -0.01 -0.04 -0.12 -0.04 1.64 1.43 3dafA1 LEU 314 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.86 3dafA1 LEU 314 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.80 3dafA1 LEU 315 H 0.01 0.44 -0.38 -0.55 8.37 7.89 3dafA1 LEU 315 HA 0.01 0.02 0.27 -0.75 4.35 3.89 3dafA1 LEU 315 HB2 0.01 0.10 0.05 -0.04 1.64 1.76 3dafA1 LEU 315 HB3 0.01 -0.02 0.06 -0.04 1.64 1.65 3dafA1 LEU 315 HG 0.01 -0.00 0.06 -0.04 1.64 1.66 3dafA1 LEU 315 HD13 0.01 0.00 0.02 -0.04 0.93 0.93 3dafA1 LEU 315 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 3dafA1 GLY 316 H 0.01 0.31 -0.31 -0.55 8.43 7.89 3dafA1 GLY 316 HA2 0.02 0.15 0.61 -0.51 4.01 4.28 3dafA1 GLY 316 HA3 0.01 0.04 0.27 -0.51 4.01 3.83 3dafA1 THR 317 H 0.02 0.23 -0.32 -0.55 8.28 7.65 3dafA1 THR 317 HA 0.03 0.24 0.96 -0.75 4.39 4.87 3dafA1 THR 317 HB 0.02 -0.01 0.00 -0.04 4.32 4.30 3dafA1 THR 317 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 3dafA1 ALA 318 H 0.02 0.50 0.19 -0.55 8.40 8.57 3dafA1 ALA 318 HA 0.04 0.06 0.37 -0.75 4.34 4.05 3dafA1 ALA 318 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 3dafA1 ASP 319 H 0.03 0.17 -0.42 -0.55 8.40 7.63 3dafA1 ASP 319 HA 0.03 0.04 0.42 -0.75 4.63 4.37 3dafA1 ASP 319 HB2 0.03 -0.02 0.04 -0.04 2.71 2.71 3dafA1 ASP 319 HB3 0.02 0.13 0.12 -0.04 2.70 2.93 3dafA1 SER 320 H 0.06 0.34 -0.38 -0.55 8.46 7.93 3dafA1 SER 320 HA 0.08 0.07 0.30 -0.75 4.49 4.19 3dafA1 SER 320 HB2 0.08 -0.03 0.05 -0.04 3.95 4.01 3dafA1 SER 320 HB3 0.05 -0.01 0.04 -0.04 3.93 3.98 3dafA1 MET 321 H 0.09 0.36 -0.51 -0.55 8.47 7.87 3dafA1 MET 321 HA 0.33 0.14 0.70 -0.75 4.52 4.94 3dafA1 MET 321 HB2 0.05 0.12 0.07 -0.04 2.15 2.36 3dafA1 MET 321 HB3 0.01 -0.08 0.14 -0.04 2.03 2.07 3dafA1 MET 321 HG2 0.13 0.01 -0.09 -0.04 2.63 2.64 3dafA1 MET 321 HG3 0.14 -0.05 -0.02 -0.04 2.56 2.60 3dafA1 MET 321 HE3 0.14 -0.02 0.01 -0.04 2.10 2.19 3dafA1 CYS 322 H 0.10 0.47 -0.37 -0.55 8.50 8.16 3dafA1 CYS 322 HA -0.05 0.04 0.43 -0.75 4.58 4.25 3dafA1 CYS 322 HB2 0.05 0.14 0.19 -0.04 2.97 3.32 3dafA1 CYS 322 HB3 0.02 -0.03 0.11 -0.04 2.97 3.03 3dafA1 PHE 323 H -0.39 0.51 0.01 -0.55 8.34 7.91 3dafA1 PHE 323 HA 0.01 0.17 0.79 -0.75 4.62 4.84 3dafA1 PHE 323 HB2 0.00 -0.05 0.06 -0.04 3.15 3.12 3dafA1 PHE 323 HB3 0.01 0.10 -0.26 -0.04 3.06 2.87 3dafA1 PHE 323 HD2 0.01 0.03 -0.26 -0.04 7.28 7.01 3dafA1 PHE 323 HE2 0.00 0.01 0.00 -0.04 7.38 7.36 3dafA1 PHE 323 HZ -0.01 -0.02 -0.08 -0.04 7.32 7.17 3dafA1 GLY 324 H 0.20 0.17 0.13 -0.55 8.43 8.39 3dafA1 GLY 324 HA2 0.09 0.08 0.35 -0.51 4.01 4.01 3dafA1 GLY 324 HA3 0.14 0.11 0.39 -0.51 4.01 4.15 3dafA1 PRO 325 HA -0.03 0.06 0.50 -0.51 4.44 4.46 3dafA1 PRO 325 HB2 -0.07 0.24 0.16 -0.04 2.28 2.57 3dafA1 PRO 325 HB3 -0.04 0.00 0.19 -0.04 2.02 2.13 3dafA1 PRO 325 HG2 -0.02 -0.02 -0.22 -0.04 2.03 1.73 3dafA1 PRO 325 HG3 -0.01 0.05 0.06 -0.04 2.03 2.08 3dafA1 PRO 325 HD2 -0.04 0.13 0.23 -0.04 3.68 3.96 3dafA1 PRO 325 HD3 0.04 0.10 0.19 -0.04 3.65 3.94 3dafA1 LEU 326 H -0.21 0.51 -0.22 -0.55 8.37 7.91 3dafA1 LEU 326 HA -0.08 0.03 0.67 -0.75 4.35 4.22 3dafA1 LEU 326 HB2 -0.39 0.26 0.23 -0.04 1.64 1.69 3dafA1 LEU 326 HB3 -0.15 -0.07 0.11 -0.04 1.64 1.50 3dafA1 LEU 326 HG -0.15 0.02 -0.21 -0.04 1.64 1.26 3dafA1 LEU 326 HD13 -0.19 0.00 0.07 -0.04 0.93 0.77 3dafA1 LEU 326 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.79 3dafA1 ALA 327 H -0.06 0.53 -0.52 -0.55 8.40 7.80 3dafA1 ALA 327 HA -0.02 0.05 0.03 -0.75 4.34 3.64 3dafA1 ALA 327 HB3 0.01 -0.01 -0.08 -0.04 1.41 1.29 3dafA1 GLU 328 H -0.02 0.09 -0.38 -0.55 8.60 7.74 3dafA1 GLU 328 HA -0.01 0.24 1.01 -0.75 4.29 4.78 3dafA1 GLU 328 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.10 3dafA1 GLU 328 HB3 -0.01 0.00 -0.02 -0.04 1.99 1.92 3dafA1 GLU 328 HG2 -0.00 0.05 -0.05 -0.04 2.34 2.30 3dafA1 GLU 328 HG3 -0.00 -0.03 -0.17 -0.04 2.34 2.09 3dafA1 ILE 329 H -0.03 0.13 0.02 -0.55 8.25 7.83 3dafA1 ILE 329 HA -0.02 0.05 0.30 -0.75 4.18 3.76 3dafA1 ILE 329 HB -0.02 0.02 0.09 -0.04 1.89 1.94 3dafA1 ILE 329 HG12 -0.02 -0.02 -0.07 -0.04 1.49 1.33 3dafA1 ILE 329 HG13 -0.02 -0.02 0.05 -0.04 1.21 1.19 3dafA1 ILE 329 HG23 -0.03 0.03 0.05 -0.04 0.93 0.94 3dafA1 ILE 329 HD13 -0.02 0.02 -0.07 -0.04 0.88 0.76 3dafA1 LEU 330 H -0.03 0.60 -0.07 -0.55 8.37 8.33 3dafA1 LEU 330 HA -0.02 -0.01 0.21 -0.75 4.35 3.77 3dafA1 LEU 330 HB2 -0.04 0.15 0.10 -0.04 1.64 1.81 3dafA1 LEU 330 HB3 -0.02 0.05 -0.09 -0.04 1.64 1.55 3dafA1 LEU 330 HG -0.02 -0.04 -0.02 -0.04 1.64 1.51 3dafA1 LEU 330 HD13 -0.02 0.05 -0.20 -0.04 0.93 0.73 3dafA1 LEU 330 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.75 3dafA1 PRO 331 HA 0.00 0.03 0.42 -0.51 4.44 4.38 3dafA1 PRO 331 HB2 0.00 0.07 -0.01 -0.04 2.28 2.30 3dafA1 PRO 331 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 3dafA1 PRO 331 HG2 0.00 0.36 0.07 -0.04 2.03 2.43 3dafA1 PRO 331 HG3 0.01 0.00 0.03 -0.04 2.03 2.03 3dafA1 PRO 331 HD2 -0.01 0.08 -0.64 -0.04 3.68 3.07 3dafA1 PRO 331 HD3 -0.01 0.12 -0.05 -0.04 3.65 3.66 3dafA1 THR 332 H -0.01 0.43 -0.38 -0.55 8.28 7.78 3dafA1 THR 332 HA 0.00 0.00 0.46 -0.75 4.39 4.10 3dafA1 THR 332 HB -0.00 0.00 0.06 -0.04 4.32 4.34 3dafA1 THR 332 HG23 -0.00 -0.02 0.03 -0.04 1.22 1.19 3dafA1 ALA 333 H -0.01 0.62 -0.05 -0.55 8.40 8.41 3dafA1 ALA 333 HA -0.01 0.00 0.43 -0.75 4.34 4.01 3dafA1 ALA 333 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 3dafA1 LEU 334 H -0.00 0.58 -0.16 -0.55 8.37 8.24 3dafA1 LEU 334 HA 0.00 -0.02 0.28 -0.75 4.35 3.86 3dafA1 LEU 334 HB2 0.01 0.12 0.08 -0.04 1.64 1.81 3dafA1 LEU 334 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 3dafA1 LEU 334 HG 0.00 0.20 -0.10 -0.04 1.64 1.71 3dafA1 LEU 334 HD13 0.01 0.00 -0.19 -0.04 0.93 0.71 3dafA1 LEU 334 HD23 0.00 -0.04 -0.19 -0.04 0.89 0.63 3dafA1 LYS 335 H 0.01 0.49 -0.22 -0.55 8.42 8.15 3dafA1 LYS 335 HA 0.02 0.01 0.53 -0.75 4.32 4.12 3dafA1 LYS 335 HB2 0.01 0.03 0.12 -0.04 1.87 1.99 3dafA1 LYS 335 HB3 0.01 0.12 0.17 -0.04 1.79 2.05 3dafA1 LYS 335 HG2 0.02 0.00 -0.21 -0.04 1.46 1.23 3dafA1 LYS 335 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 3dafA1 LYS 335 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 3dafA1 LYS 335 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 3dafA1 LYS 335 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 3dafA1 LYS 335 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 3dafA1 VAL 336 H 0.02 0.51 -0.09 -0.55 8.24 8.13 3dafA1 VAL 336 HA 0.09 0.01 0.47 -0.75 4.13 3.95 3dafA1 VAL 336 HB 0.00 0.15 0.20 -0.04 2.12 2.43 3dafA1 VAL 336 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 3dafA1 VAL 336 HG23 0.02 0.04 0.05 -0.04 0.95 1.02 3dafA1 LEU 337 H 0.02 0.63 -0.06 -0.55 8.37 8.41 3dafA1 LEU 337 HA 0.05 0.01 0.39 -0.75 4.35 4.04 3dafA1 LEU 337 HB2 0.01 0.08 0.07 -0.04 1.64 1.76 3dafA1 LEU 337 HB3 0.01 0.01 -0.10 -0.04 1.64 1.53 3dafA1 LEU 337 HG -0.01 0.28 0.04 -0.04 1.64 1.91 3dafA1 LEU 337 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.78 3dafA1 LEU 337 HD23 -0.05 -0.03 -0.03 -0.04 0.89 0.75 3dafA1 GLU 338 H 0.03 0.68 -0.14 -0.55 8.60 8.62 3dafA1 GLU 338 HA 0.03 -0.07 0.37 -0.75 4.29 3.87 3dafA1 GLU 338 HB2 0.02 0.07 0.14 -0.04 2.09 2.28 3dafA1 GLU 338 HB3 0.02 0.11 0.11 -0.04 1.99 2.19 3dafA1 GLU 338 HG2 0.01 -0.06 0.06 -0.04 2.34 2.31 3dafA1 GLU 338 HG3 0.01 -0.02 0.01 -0.04 2.34 2.29 3dafA1 VAL 339 H 0.05 0.47 -0.28 -0.55 8.24 7.93 3dafA1 VAL 339 HA -0.03 -0.00 0.40 -0.75 4.13 3.74 3dafA1 VAL 339 HB 0.05 0.16 0.18 -0.04 2.12 2.47 3dafA1 VAL 339 HG13 -0.19 -0.03 -0.01 -0.04 0.97 0.70 3dafA1 VAL 339 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 3dafA1 HIS 340 H 0.17 0.35 -0.43 -0.55 8.41 7.96 3dafA1 HIS 340 HA -0.01 0.16 0.81 -0.75 4.63 4.85 3dafA1 HIS 340 HB2 -0.01 0.04 0.10 -0.04 3.26 3.35 3dafA1 HIS 340 HB3 -0.01 -0.10 0.18 -0.04 3.20 3.23 3dafA1 HIS 340 HD2 -0.01 -0.03 0.01 -0.04 6.97 6.90 3dafA1 HIS 340 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.61 3dafA1 LYS 341 H 0.03 0.42 -0.34 -0.55 8.42 7.98 3dafA1 LYS 341 HA 0.03 -0.25 0.46 -0.75 4.32 3.81 3dafA1 LYS 341 HB2 0.01 -0.08 0.07 -0.04 1.87 1.84 3dafA1 LYS 341 HB3 0.02 0.01 0.16 -0.04 1.79 1.94 3dafA1 LYS 341 HG2 -0.00 0.21 0.06 -0.04 1.46 1.69 3dafA1 LYS 341 HG3 0.00 -0.04 -0.23 -0.04 1.46 1.15 3dafA1 LYS 341 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.58 3dafA1 LYS 341 HD3 0.01 -0.01 0.05 -0.04 1.68 1.68 3dafA1 LYS 341 HE2 -0.00 -0.05 -0.04 -0.04 2.99 2.86 3dafA1 LYS 341 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.88 3dafA1 VAL 342 H 0.02 -0.07 0.22 -0.55 8.24 7.85 3dafA1 VAL 342 HA 0.01 0.11 0.57 -0.75 4.13 4.06 3dafA1 VAL 342 HB 0.01 -0.10 0.13 -0.04 2.12 2.12 3dafA1 VAL 342 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 3dafA1 VAL 342 HG23 0.01 0.02 0.07 -0.04 0.95 1.00 3dafA1 VAL 343 H 0.00 0.22 0.15 -0.55 8.24 8.06 3dafA1 VAL 343 HA 0.00 0.08 0.85 -0.75 4.13 4.30 3dafA1 VAL 343 HB -0.00 0.05 0.01 -0.04 2.12 2.13 3dafA1 VAL 343 HG13 -0.01 0.02 0.10 -0.04 0.97 1.04 3dafA1 VAL 343 HG23 -0.00 0.00 -0.09 -0.04 0.95 0.82 3dafA1 GLU 344 H 0.00 0.12 -0.04 -0.55 8.60 8.14 3dafA1 GLU 344 HA 0.00 0.21 0.52 -0.75 4.29 4.26 3dafA1 GLU 344 HB2 0.00 0.01 0.05 -0.04 2.09 2.11 3dafA1 GLU 344 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 3dafA1 GLU 344 HG2 0.00 0.00 -0.01 -0.04 2.34 2.29 3dafA1 GLU 344 HG3 0.00 0.04 -0.04 -0.04 2.34 2.30