============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 5 1.040 -29.553 -17.315 44.295 -99.200 -91.000 TRP6 5 1.020 -27.449 -17.249 43.217 -99.200 -91.000 TYR 12 0.840 -23.629 -22.314 45.385 -99.200 -91.000 TYR 30 0.840 -20.158 -20.120 36.523 -99.200 -91.000 HIS 66 0.900 -33.920 -9.982 49.682 -99.200 -91.000 HIS 67 0.900 -32.825 0.074 49.534 -99.200 -91.000 TYR 73 0.840 -28.969 -14.603 52.740 -99.200 -91.000 TYR 74 0.840 -27.245 -13.551 44.841 -99.200 -91.000 PHE 77 1.000 -24.377 -23.696 50.663 -99.200 -91.000 TRP 84 1.040 -19.126 -22.536 52.771 -99.200 -91.000 TRP6 84 1.020 -18.767 -23.538 50.651 -99.200 -91.000 HIS 101 0.900 -4.990 3.944 43.846 -99.200 -91.000 HIS 108 0.900 -2.891 12.582 51.943 -99.200 -91.000 TYR 131 0.840 -35.230 -2.495 52.965 -99.200 -91.000 HIS 133 0.900 -31.440 2.766 60.558 -99.200 -91.000 HIS 139 0.900 -24.212 -2.642 58.322 -99.200 -91.000 PHE 160 1.000 -29.366 -6.525 57.922 -99.200 -91.000 PHE 165 1.000 -24.902 -11.827 66.401 -99.200 -91.000 TRP 175 1.040 -33.715 4.777 94.760 -99.200 -91.000 TRP6 175 1.020 -35.916 3.955 94.440 -99.200 -91.000 TYR 187 0.840 -27.002 -1.591 70.057 -99.200 -91.000 PHE 189 1.000 -33.892 4.479 64.482 -99.200 -91.000 TRP 194 1.040 -20.785 7.631 67.132 -99.200 -91.000 TRP6 194 1.020 -20.531 9.476 68.619 -99.200 -91.000 PHE 196 1.000 -24.450 8.837 56.992 -99.200 -91.000 TYR 210 0.840 -11.403 9.853 69.805 -99.200 -91.000 HIS 211 0.900 -6.188 7.882 62.548 -99.200 -91.000 TYR 213 0.840 -5.111 8.103 70.899 -99.200 -91.000 TYR 243 0.840 -13.642 17.750 53.116 -99.200 -91.000 PHE 247 1.000 -18.620 16.425 55.191 -99.200 -91.000 HIS 271 0.900 -27.638 18.951 56.911 -99.200 -91.000 PHE 273 1.000 -22.393 16.672 52.570 -99.200 -91.000 PHE 274 1.000 -26.322 13.480 53.071 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dakB1 SER 6 HA -0.12 0.00 0.16 -0.75 4.49 3.78 3dakB1 SER 6 HB2 -0.03 -0.08 0.08 -0.04 3.95 3.88 3dakB1 SER 6 HB3 -0.03 0.07 -0.02 -0.04 3.93 3.91 3dakB1 ALA 7 H -0.05 0.07 0.04 -0.55 8.40 7.91 3dakB1 ALA 7 HA -0.04 -0.04 0.35 -0.75 4.34 3.85 3dakB1 ALA 7 HB3 -0.06 -0.01 0.10 -0.04 1.41 1.39 3dakB1 LEU 8 H -0.12 0.17 0.32 -0.55 8.37 8.20 3dakB1 LEU 8 HA -0.06 0.00 0.05 -0.75 4.35 3.60 3dakB1 LEU 8 HB2 -0.14 0.03 0.12 -0.04 1.64 1.60 3dakB1 LEU 8 HB3 -0.09 0.09 0.11 -0.04 1.64 1.70 3dakB1 LEU 8 HG -0.07 -0.05 0.07 -0.04 1.64 1.55 3dakB1 LEU 8 HD13 -0.07 -0.01 0.02 -0.04 0.93 0.83 3dakB1 LEU 8 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.79 3dakB1 PRO 9 HA 0.08 0.12 0.61 -0.51 4.44 4.74 3dakB1 PRO 9 HB2 0.09 0.11 -0.03 -0.04 2.28 2.41 3dakB1 PRO 9 HB3 0.07 0.02 0.11 -0.04 2.02 2.18 3dakB1 PRO 9 HG2 -0.00 -0.02 -0.02 -0.04 2.03 1.95 3dakB1 PRO 9 HG3 0.02 0.00 0.04 -0.04 2.03 2.05 3dakB1 PRO 9 HD2 -0.04 0.02 0.19 -0.04 3.68 3.81 3dakB1 PRO 9 HD3 -0.00 0.13 0.11 -0.04 3.65 3.85 3dakB1 TRP 10 H 0.40 0.17 0.11 -0.55 7.97 8.10 3dakB1 TRP 10 HA -0.00 0.04 0.52 -0.75 4.62 4.42 3dakB1 TRP 10 HB2 0.06 0.10 -0.03 -0.04 3.23 3.32 3dakB1 TRP 10 HB3 0.15 -0.00 -0.12 -0.04 3.23 3.22 3dakB1 TRP 10 HD1 -0.05 0.04 0.04 -0.04 7.22 7.22 3dakB1 TRP 10 HE1 -0.43 0.03 -0.05 -0.04 10.20 9.71 3dakB1 TRP 10 HE3 0.24 -0.01 -0.08 -0.04 7.59 7.70 3dakB1 TRP 10 HZ2 -0.90 0.02 -0.09 -0.04 7.44 6.43 3dakB1 TRP 10 HZ3 0.11 -0.05 -0.10 -0.04 7.13 7.05 3dakB1 TRP 10 HH2 -0.19 -0.02 -0.13 -0.04 7.19 6.81 3dakB1 SER 11 H 0.13 0.10 0.10 -0.55 8.46 8.24 3dakB1 SER 11 HA 0.06 0.04 0.47 -0.75 4.49 4.31 3dakB1 SER 11 HB2 -0.08 0.08 0.12 -0.04 3.95 4.03 3dakB1 SER 11 HB3 0.01 0.03 0.07 -0.04 3.93 4.00 3dakB1 ILE 12 H 0.03 0.16 0.13 -0.55 8.25 8.01 3dakB1 ILE 12 HA -0.09 0.22 0.68 -0.75 4.18 4.24 3dakB1 ILE 12 HB -0.01 -0.04 0.17 -0.04 1.89 1.97 3dakB1 ILE 12 HG12 0.02 0.02 0.06 -0.04 1.49 1.54 3dakB1 ILE 12 HG13 -0.06 -0.05 -0.12 -0.04 1.21 0.94 3dakB1 ILE 12 HG23 0.20 0.05 -0.04 -0.04 0.93 1.11 3dakB1 ILE 12 HD13 0.03 0.00 0.03 -0.04 0.88 0.91 3dakB1 ASN 13 H -0.08 0.04 -0.20 -0.55 8.53 7.75 3dakB1 ASN 13 HA -0.24 0.14 0.79 -0.75 4.76 4.71 3dakB1 ASN 13 HB2 -0.08 0.06 0.06 -0.04 2.88 2.87 3dakB1 ASN 13 HB3 -0.07 0.00 0.08 -0.04 2.79 2.76 3dakB1 ASN 13 HD21 -0.04 0.04 -0.02 -0.04 7.03 6.96 3dakB1 ASN 13 HD22 -0.05 0.05 -0.01 -0.04 7.74 7.68 3dakB1 ARG 14 H -0.31 0.23 0.11 -0.55 8.46 7.95 3dakB1 ARG 14 HA 0.09 0.12 0.29 -0.75 4.34 4.09 3dakB1 ARG 14 HB2 -0.26 0.06 0.08 -0.04 1.90 1.74 3dakB1 ARG 14 HB3 -0.11 -0.04 0.10 -0.04 1.80 1.71 3dakB1 ARG 14 HG2 0.05 0.04 0.02 -0.04 1.67 1.74 3dakB1 ARG 14 HG3 -0.48 -0.02 -0.01 -0.04 1.67 1.12 3dakB1 ARG 14 HD2 -0.03 -0.02 -0.06 -0.04 3.22 3.07 3dakB1 ARG 14 HD3 0.07 0.01 -0.39 -0.04 3.22 2.87 3dakB1 ASP 15 H -0.01 0.03 -0.32 -0.55 8.40 7.56 3dakB1 ASP 15 HA 0.10 0.16 0.27 -0.75 4.63 4.41 3dakB1 ASP 15 HB2 -0.01 -0.02 -0.04 -0.04 2.71 2.60 3dakB1 ASP 15 HB3 0.02 0.05 0.07 -0.04 2.70 2.80 3dakB1 ASP 16 H 0.04 0.40 -0.62 -0.55 8.40 7.67 3dakB1 ASP 16 HA -0.11 0.10 0.68 -0.75 4.63 4.54 3dakB1 ASP 16 HB2 -0.24 0.23 0.05 -0.04 2.71 2.70 3dakB1 ASP 16 HB3 -0.45 -0.06 0.11 -0.04 2.70 2.26 3dakB1 TYR 17 H 0.27 0.42 -0.28 -0.55 8.29 8.15 3dakB1 TYR 17 HA 0.16 0.29 0.92 -0.75 4.56 5.17 3dakB1 TYR 17 HB2 0.45 0.08 0.07 -0.04 3.06 3.62 3dakB1 TYR 17 HB3 0.27 -0.05 -0.20 -0.04 2.98 2.96 3dakB1 TYR 17 HD2 0.26 0.03 -0.19 -0.04 7.15 7.21 3dakB1 TYR 17 HE2 0.32 0.00 -0.25 -0.04 6.85 6.88 3dakB1 GLU 18 H 0.22 0.68 0.27 -0.55 8.60 9.22 3dakB1 GLU 18 HA 0.18 0.12 0.84 -0.75 4.29 4.68 3dakB1 GLU 18 HB2 0.15 0.02 0.06 -0.04 2.09 2.28 3dakB1 GLU 18 HB3 0.21 -0.09 0.21 -0.04 1.99 2.27 3dakB1 GLU 18 HG2 0.11 0.18 -0.22 -0.04 2.34 2.36 3dakB1 GLU 18 HG3 0.10 -0.01 0.01 -0.04 2.34 2.40 3dakB1 LEU 19 H 0.16 0.16 0.13 -0.55 8.37 8.28 3dakB1 LEU 19 HA 0.05 0.09 0.52 -0.75 4.35 4.26 3dakB1 LEU 19 HB2 0.09 -0.04 0.13 -0.04 1.64 1.78 3dakB1 LEU 19 HB3 0.00 0.08 0.00 -0.04 1.64 1.68 3dakB1 LEU 19 HG 0.19 0.04 0.02 -0.04 1.64 1.85 3dakB1 LEU 19 HD13 0.13 -0.01 -0.02 -0.04 0.93 0.99 3dakB1 LEU 19 HD23 -0.36 -0.01 -0.11 -0.04 0.89 0.37 3dakB1 GLN 20 H 0.02 0.72 0.17 -0.55 8.47 8.84 3dakB1 GLN 20 HA 0.04 0.18 0.83 -0.75 4.36 4.65 3dakB1 GLN 20 HB2 0.05 0.01 -0.11 -0.04 2.15 2.06 3dakB1 GLN 20 HB3 0.03 -0.16 0.16 -0.04 2.02 2.02 3dakB1 GLN 20 HG2 0.05 0.01 -0.09 -0.04 2.40 2.33 3dakB1 GLN 20 HG3 0.09 0.11 -0.44 -0.04 2.39 2.11 3dakB1 GLN 20 HE21 0.03 -0.01 -0.07 -0.04 6.97 6.88 3dakB1 GLN 20 HE22 0.02 0.02 -0.06 -0.04 7.69 7.63 3dakB1 GLU 21 H 0.02 0.08 0.10 -0.55 8.60 8.26 3dakB1 GLU 21 HA 0.00 0.04 0.33 -0.75 4.29 3.91 3dakB1 GLU 21 HB2 0.01 -0.04 0.11 -0.04 2.09 2.13 3dakB1 GLU 21 HB3 0.00 0.15 0.05 -0.04 1.99 2.14 3dakB1 GLU 21 HG2 0.01 0.03 0.02 -0.04 2.34 2.35 3dakB1 GLU 21 HG3 0.01 -0.06 0.06 -0.04 2.34 2.31 3dakB1 VAL 22 H -0.01 0.11 0.22 -0.55 8.24 8.01 3dakB1 VAL 22 HA -0.04 0.04 0.80 -0.75 4.13 4.18 3dakB1 VAL 22 HB -0.01 -0.02 0.12 -0.04 2.12 2.18 3dakB1 VAL 22 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.75 3dakB1 VAL 22 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94 3dakB1 ILE 23 H -0.04 0.76 0.53 -0.55 8.25 8.95 3dakB1 ILE 23 HA -0.01 0.14 0.83 -0.75 4.18 4.39 3dakB1 ILE 23 HB -0.03 0.02 0.03 -0.04 1.89 1.87 3dakB1 ILE 23 HG12 -0.01 0.02 -0.06 -0.04 1.49 1.40 3dakB1 ILE 23 HG13 -0.02 0.00 -0.12 -0.04 1.21 1.03 3dakB1 ILE 23 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.78 3dakB1 ILE 23 HD13 -0.02 -0.02 -0.19 -0.04 0.88 0.60 3dakB1 GLY 24 H -0.03 0.49 0.38 -0.55 8.43 8.73 3dakB1 GLY 24 HA2 -0.01 0.15 0.55 -0.51 4.01 4.18 3dakB1 GLY 24 HA3 -0.02 0.01 0.32 -0.51 4.01 3.81 3dakB1 SER 25 H -0.01 0.23 0.06 -0.55 8.46 8.19 3dakB1 SER 25 HA -0.02 0.13 1.04 -0.75 4.49 4.89 3dakB1 SER 25 HB2 -0.02 0.02 -0.06 -0.04 3.95 3.85 3dakB1 SER 25 HB3 -0.01 -0.04 -0.10 -0.04 3.93 3.73 3dakB1 GLY 26 H -0.01 0.57 0.29 -0.55 8.43 8.74 3dakB1 GLY 26 HA2 -0.00 0.20 0.82 -0.51 4.01 4.53 3dakB1 GLY 26 HA3 -0.00 -0.01 0.38 -0.51 4.01 3.87 3dakB1 ALA 27 H 0.00 0.23 0.10 -0.55 8.40 8.19 3dakB1 ALA 27 HA 0.00 0.13 0.82 -0.75 4.34 4.54 3dakB1 ALA 27 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 3dakB1 THR 28 H 0.01 0.19 -0.10 -0.55 8.28 7.83 3dakB1 THR 28 HA 0.00 0.23 0.13 -0.75 4.39 4.00 3dakB1 THR 28 HB 0.01 0.05 0.06 -0.04 4.32 4.40 3dakB1 THR 28 HG23 0.01 0.05 0.02 -0.04 1.22 1.25 3dakB1 ALA 29 H -0.00 0.18 -0.16 -0.55 8.40 7.87 3dakB1 ALA 29 HA -0.01 0.40 0.74 -0.75 4.34 4.72 3dakB1 ALA 29 HB3 -0.01 -0.00 -0.11 -0.04 1.41 1.24 3dakB1 VAL 30 H -0.05 0.50 0.26 -0.55 8.24 8.40 3dakB1 VAL 30 HA -0.04 0.21 1.12 -0.75 4.13 4.66 3dakB1 VAL 30 HB -0.07 -0.02 0.17 -0.04 2.12 2.15 3dakB1 VAL 30 HG13 -0.08 0.02 -0.16 -0.04 0.97 0.71 3dakB1 VAL 30 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.82 3dakB1 VAL 31 H -0.05 0.44 0.20 -0.55 8.24 8.28 3dakB1 VAL 31 HA -0.11 0.34 0.97 -0.75 4.13 4.57 3dakB1 VAL 31 HB -0.04 -0.05 0.17 -0.04 2.12 2.16 3dakB1 VAL 31 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.70 3dakB1 VAL 31 HG23 -0.05 -0.01 -0.10 -0.04 0.95 0.76 3dakB1 GLN 32 H -0.16 0.75 0.29 -0.55 8.47 8.80 3dakB1 GLN 32 HA -0.07 0.04 1.04 -0.75 4.36 4.63 3dakB1 GLN 32 HB2 -0.14 -0.07 -0.12 -0.04 2.15 1.78 3dakB1 GLN 32 HB3 -0.22 -0.02 0.05 -0.04 2.02 1.79 3dakB1 GLN 32 HG2 -0.08 0.15 -0.18 -0.04 2.40 2.26 3dakB1 GLN 32 HG3 -0.05 0.02 -0.33 -0.04 2.39 1.99 3dakB1 GLN 32 HE21 -0.01 -0.09 -0.06 -0.04 6.97 6.77 3dakB1 GLN 32 HE22 -0.02 0.62 -0.02 -0.04 7.69 8.23 3dakB1 ALA 33 H -0.03 0.64 0.22 -0.55 8.40 8.69 3dakB1 ALA 33 HA -0.00 0.17 0.76 -0.75 4.34 4.52 3dakB1 ALA 33 HB3 0.03 -0.03 0.08 -0.04 1.41 1.45 3dakB1 ALA 34 H 0.08 0.76 0.37 -0.55 8.40 9.06 3dakB1 ALA 34 HA 0.12 0.20 0.54 -0.75 4.34 4.44 3dakB1 ALA 34 HB3 0.12 -0.01 -0.25 -0.04 1.41 1.23 3dakB1 TYR 35 H 0.26 0.59 0.23 -0.55 8.29 8.82 3dakB1 TYR 35 HA 0.13 0.21 1.03 -0.75 4.56 5.17 3dakB1 TYR 35 HB2 0.06 -0.01 0.04 -0.04 3.06 3.11 3dakB1 TYR 35 HB3 0.07 -0.03 0.14 -0.04 2.98 3.11 3dakB1 TYR 35 HD2 0.04 -0.05 -0.19 -0.04 7.15 6.92 3dakB1 TYR 35 HE2 0.01 0.02 -0.23 -0.04 6.85 6.62 3dakB1 CYS 36 H -0.30 0.75 0.25 -0.55 8.50 8.65 3dakB1 CYS 36 HA -0.25 0.40 1.03 -0.75 4.58 5.01 3dakB1 CYS 36 HB2 0.32 -0.00 -0.03 -0.04 2.97 3.21 3dakB1 CYS 36 HB3 0.04 0.02 0.18 -0.04 2.97 3.17 3dakB1 ALA 37 H -0.19 0.35 0.10 -0.55 8.40 8.12 3dakB1 ALA 37 HA -0.19 0.02 0.40 -0.75 4.34 3.81 3dakB1 ALA 37 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 3dakB1 PRO 38 HA -0.16 0.08 0.46 -0.51 4.44 4.32 3dakB1 PRO 38 HB2 -0.31 0.02 0.01 -0.04 2.28 1.96 3dakB1 PRO 38 HB3 -0.20 0.05 0.08 -0.04 2.02 1.91 3dakB1 PRO 38 HG2 -0.22 -0.01 0.08 -0.04 2.03 1.84 3dakB1 PRO 38 HG3 -0.15 0.03 0.08 -0.04 2.03 1.96 3dakB1 PRO 38 HD2 -0.31 0.11 0.05 -0.04 3.68 3.49 3dakB1 PRO 38 HD3 -0.17 0.09 0.19 -0.04 3.65 3.72 3dakB1 LYS 39 H -0.39 0.09 -0.37 -0.55 8.42 7.19 3dakB1 LYS 39 HA -0.38 0.21 0.62 -0.75 4.32 4.03 3dakB1 LYS 39 HB2 -0.61 -0.04 0.01 -0.04 1.87 1.19 3dakB1 LYS 39 HB3 -0.64 0.01 0.02 -0.04 1.79 1.14 3dakB1 LYS 39 HG2 -0.88 -0.07 -0.17 -0.04 1.46 0.29 3dakB1 LYS 39 HG3 -2.47 -0.09 -0.06 -0.04 1.46 -1.20 3dakB1 LYS 39 HD2 -1.65 -0.05 -0.07 -0.04 1.69 -0.13 3dakB1 LYS 39 HD3 -0.70 0.09 -0.02 -0.04 1.68 1.01 3dakB1 LYS 39 HE2 -0.70 -0.05 -0.22 -0.04 2.99 1.98 3dakB1 LYS 39 HE3 -1.59 -0.14 -0.29 -0.04 2.99 0.92 3dakB1 LYS 40 H -0.26 0.29 -0.24 -0.55 8.42 7.65 3dakB1 LYS 40 HA -0.18 -0.06 0.29 -0.75 4.32 3.62 3dakB1 LYS 40 HB2 -0.04 0.12 -0.02 -0.04 1.87 1.90 3dakB1 LYS 40 HB3 0.08 -0.09 0.19 -0.04 1.79 1.93 3dakB1 LYS 40 HG2 0.08 -0.07 0.07 -0.04 1.46 1.50 3dakB1 LYS 40 HG3 -0.05 0.16 -0.07 -0.04 1.46 1.46 3dakB1 LYS 40 HD2 0.03 -0.04 0.02 -0.04 1.69 1.65 3dakB1 LYS 40 HD3 0.03 -0.06 0.00 -0.04 1.68 1.61 3dakB1 LYS 40 HE2 -0.05 0.10 -0.05 -0.04 2.99 2.96 3dakB1 LYS 40 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 3dakB1 GLU 41 H -0.41 0.33 -0.03 -0.55 8.60 7.95 3dakB1 GLU 41 HA 0.10 0.14 0.86 -0.75 4.29 4.64 3dakB1 GLU 41 HB2 0.07 0.21 -0.24 -0.04 2.09 2.09 3dakB1 GLU 41 HB3 0.19 -0.09 -0.11 -0.04 1.99 1.93 3dakB1 GLU 41 HG2 0.28 -0.03 -0.43 -0.04 2.34 2.11 3dakB1 GLU 41 HG3 0.18 -0.01 0.05 -0.04 2.34 2.52 3dakB1 LYS 42 H 0.19 0.20 0.16 -0.55 8.42 8.41 3dakB1 LYS 42 HA 0.23 0.21 1.02 -0.75 4.32 5.03 3dakB1 LYS 42 HB2 0.29 -0.02 0.07 -0.04 1.87 2.17 3dakB1 LYS 42 HB3 0.16 -0.02 0.18 -0.04 1.79 2.07 3dakB1 LYS 42 HG2 0.11 0.01 -0.13 -0.04 1.46 1.41 3dakB1 LYS 42 HG3 0.17 0.01 -0.09 -0.04 1.46 1.51 3dakB1 LYS 42 HD2 0.09 -0.01 -0.05 -0.04 1.69 1.68 3dakB1 LYS 42 HD3 0.09 0.00 -0.01 -0.04 1.68 1.72 3dakB1 LYS 42 HE2 0.05 0.00 -0.05 -0.04 2.99 2.96 3dakB1 LYS 42 HE3 0.06 -0.01 -0.06 -0.04 2.99 2.94 3dakB1 VAL 43 H 0.17 0.81 0.38 -0.55 8.24 9.05 3dakB1 VAL 43 HA 0.13 0.04 0.84 -0.75 4.13 4.39 3dakB1 VAL 43 HB 0.09 0.22 0.06 -0.04 2.12 2.44 3dakB1 VAL 43 HG13 0.35 0.00 -0.26 -0.04 0.97 1.02 3dakB1 VAL 43 HG23 0.21 0.00 -0.26 -0.04 0.95 0.86 3dakB1 ALA 44 H -0.02 0.51 0.08 -0.55 8.40 8.42 3dakB1 ALA 44 HA -0.04 0.17 0.86 -0.75 4.34 4.57 3dakB1 ALA 44 HB3 -0.05 -0.01 -0.10 -0.04 1.41 1.21 3dakB1 ILE 45 H -0.14 0.88 0.25 -0.55 8.25 8.68 3dakB1 ILE 45 HA -0.21 0.35 1.07 -0.75 4.18 4.64 3dakB1 ILE 45 HB -0.46 0.01 0.04 -0.04 1.89 1.44 3dakB1 ILE 45 HG12 -0.18 0.02 -0.34 -0.04 1.49 0.94 3dakB1 ILE 45 HG13 -0.13 0.03 -0.31 -0.04 1.21 0.76 3dakB1 ILE 45 HG23 -0.71 -0.02 -0.28 -0.04 0.93 -0.12 3dakB1 ILE 45 HD13 -0.19 -0.01 -0.22 -0.04 0.88 0.42 3dakB1 LYS 46 H -0.16 0.65 0.31 -0.55 8.42 8.66 3dakB1 LYS 46 HA -0.14 0.19 1.00 -0.75 4.32 4.62 3dakB1 LYS 46 HB2 -0.08 0.02 0.05 -0.04 1.87 1.82 3dakB1 LYS 46 HB3 -0.07 -0.05 0.17 -0.04 1.79 1.80 3dakB1 LYS 46 HG2 -0.04 -0.03 -0.23 -0.04 1.46 1.12 3dakB1 LYS 46 HG3 -0.06 0.01 -0.16 -0.04 1.46 1.20 3dakB1 LYS 46 HD2 -0.04 0.01 -0.09 -0.04 1.69 1.54 3dakB1 LYS 46 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.50 3dakB1 LYS 46 HE2 -0.01 -0.01 -0.14 -0.04 2.99 2.79 3dakB1 LYS 46 HE3 -0.02 -0.01 -0.18 -0.04 2.99 2.74 3dakB1 ARG 47 H -0.17 0.71 0.25 -0.55 8.46 8.70 3dakB1 ARG 47 HA -0.08 0.24 0.94 -0.75 4.34 4.69 3dakB1 ARG 47 HB2 -0.16 -0.06 0.25 -0.04 1.90 1.89 3dakB1 ARG 47 HB3 -0.05 -0.02 -0.02 -0.04 1.80 1.66 3dakB1 ARG 47 HG2 -1.32 -0.02 -0.24 -0.04 1.67 0.06 3dakB1 ARG 47 HG3 -0.56 0.15 -0.10 -0.04 1.67 1.13 3dakB1 ARG 47 HD2 -0.28 -0.03 -0.07 -0.04 3.22 2.81 3dakB1 ARG 47 HD3 -1.34 0.01 -0.09 -0.04 3.22 1.76 3dakB1 ILE 48 H 0.09 0.77 0.28 -0.55 8.25 8.84 3dakB1 ILE 48 HA 0.02 0.20 0.77 -0.75 4.18 4.42 3dakB1 ILE 48 HB 0.03 -0.03 0.11 -0.04 1.89 1.96 3dakB1 ILE 48 HG12 -0.00 0.02 -0.21 -0.04 1.49 1.26 3dakB1 ILE 48 HG13 -0.01 -0.02 -0.35 -0.04 1.21 0.79 3dakB1 ILE 48 HG23 0.03 0.00 -0.24 -0.04 0.93 0.67 3dakB1 ILE 48 HD13 0.00 -0.00 -0.16 -0.04 0.88 0.68 3dakB1 ASN 49 H 0.04 0.47 0.26 -0.55 8.53 8.75 3dakB1 ASN 49 HA 0.06 0.23 0.98 -0.75 4.76 5.28 3dakB1 ASN 49 HB2 0.05 0.05 0.13 -0.04 2.88 3.07 3dakB1 ASN 49 HB3 0.03 -0.02 0.23 -0.04 2.79 2.99 3dakB1 ASN 49 HD21 0.04 -0.02 0.04 -0.04 7.03 7.04 3dakB1 ASN 49 HD22 0.05 0.02 0.01 -0.04 7.74 7.78 3dakB1 LEU 50 H 0.04 0.36 0.25 -0.55 8.37 8.48 3dakB1 LEU 50 HA 0.03 0.05 0.20 -0.75 4.35 3.87 3dakB1 LEU 50 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 3dakB1 LEU 50 HB3 0.02 0.04 -0.15 -0.04 1.64 1.51 3dakB1 LEU 50 HG 0.04 0.07 0.03 -0.04 1.64 1.73 3dakB1 LEU 50 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.74 3dakB1 LEU 50 HD23 0.03 -0.02 -0.19 -0.04 0.89 0.67 3dakB1 GLU 51 H 0.02 0.12 0.01 -0.55 8.60 8.21 3dakB1 GLU 51 HA 0.02 0.10 0.48 -0.75 4.29 4.14 3dakB1 GLU 51 HB2 0.02 -0.06 0.12 -0.04 2.09 2.13 3dakB1 GLU 51 HB3 0.02 0.08 -0.06 -0.04 1.99 1.99 3dakB1 GLU 51 HG2 0.01 0.05 0.07 -0.04 2.34 2.43 3dakB1 GLU 51 HG3 0.02 -0.04 0.10 -0.04 2.34 2.38 3dakB1 LYS 52 H 0.02 0.09 -0.24 -0.55 8.42 7.74 3dakB1 LYS 52 HA 0.01 0.09 0.36 -0.75 4.32 4.03 3dakB1 LYS 52 HB2 0.02 0.10 0.11 -0.04 1.87 2.06 3dakB1 LYS 52 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 3dakB1 LYS 52 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 3dakB1 LYS 52 HG3 0.02 -0.11 0.04 -0.04 1.46 1.36 3dakB1 LYS 52 HD2 0.02 -0.00 0.08 -0.04 1.69 1.75 3dakB1 LYS 52 HD3 0.02 0.01 0.04 -0.04 1.68 1.70 3dakB1 LYS 52 HE2 0.02 -0.04 0.02 -0.04 2.99 2.95 3dakB1 LYS 52 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 3dakB1 CYS 53 H 0.02 0.27 -0.32 -0.55 8.50 7.92 3dakB1 CYS 53 HA 0.01 0.18 0.72 -0.75 4.58 4.73 3dakB1 CYS 53 HB2 0.03 -0.02 -0.02 -0.04 2.97 2.92 3dakB1 CYS 53 HB3 0.02 -0.00 0.06 -0.04 2.97 3.01 3dakB1 GLN 54 H 0.01 0.32 -0.31 -0.55 8.47 7.94 3dakB1 GLN 54 HA 0.01 0.03 0.34 -0.75 4.36 3.98 3dakB1 GLN 54 HB2 -0.00 0.08 -0.26 -0.04 2.15 1.93 3dakB1 GLN 54 HB3 0.00 -0.03 0.31 -0.04 2.02 2.27 3dakB1 GLN 54 HG2 -0.00 -0.03 0.05 -0.04 2.40 2.37 3dakB1 GLN 54 HG3 0.00 -0.03 0.08 -0.04 2.39 2.40 3dakB1 GLN 54 HE21 0.00 -0.03 0.00 -0.04 6.97 6.91 3dakB1 GLN 54 HE22 0.00 -0.03 0.03 -0.04 7.69 7.65 3dakB1 THR 55 H 0.03 0.47 0.02 -0.55 8.28 8.25 3dakB1 THR 55 HA 0.05 0.20 0.85 -0.75 4.39 4.73 3dakB1 THR 55 HB 0.07 0.22 -0.37 -0.04 4.32 4.20 3dakB1 THR 55 HG23 0.05 -0.01 -0.18 -0.04 1.22 1.03 3dakB1 SER 56 H 0.04 0.25 0.19 -0.55 8.46 8.39 3dakB1 SER 56 HA 0.02 0.16 0.55 -0.75 4.49 4.46 3dakB1 SER 56 HB2 0.01 -0.05 0.17 -0.04 3.95 4.04 3dakB1 SER 56 HB3 0.02 0.23 -0.20 -0.04 3.93 3.94 3dakB1 MET 57 H 0.01 0.23 0.15 -0.55 8.47 8.32 3dakB1 MET 57 HA -0.01 0.13 0.59 -0.75 4.52 4.48 3dakB1 MET 57 HB2 0.00 0.03 0.12 -0.04 2.15 2.26 3dakB1 MET 57 HB3 -0.00 0.07 0.02 -0.04 2.03 2.08 3dakB1 MET 57 HG2 0.01 -0.03 -0.01 -0.04 2.63 2.56 3dakB1 MET 57 HG3 0.01 0.07 0.01 -0.04 2.56 2.60 3dakB1 MET 57 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 3dakB1 ASP 58 H -0.00 0.10 -0.08 -0.55 8.40 7.87 3dakB1 ASP 58 HA -0.02 0.15 0.58 -0.75 4.63 4.59 3dakB1 ASP 58 HB2 0.00 -0.03 0.04 -0.04 2.71 2.68 3dakB1 ASP 58 HB3 -0.00 0.10 -0.04 -0.04 2.70 2.71 3dakB1 GLU 59 H -0.00 0.03 -0.31 -0.55 8.60 7.77 3dakB1 GLU 59 HA -0.00 0.18 0.60 -0.75 4.29 4.31 3dakB1 GLU 59 HB2 0.05 0.06 0.07 -0.04 2.09 2.23 3dakB1 GLU 59 HB3 0.04 -0.12 0.14 -0.04 1.99 2.01 3dakB1 GLU 59 HG2 0.20 -0.00 0.01 -0.04 2.34 2.50 3dakB1 GLU 59 HG3 0.14 -0.00 -0.21 -0.04 2.34 2.22 3dakB1 LEU 60 H -0.06 0.18 -0.30 -0.55 8.37 7.64 3dakB1 LEU 60 HA -0.35 0.16 0.47 -0.75 4.35 3.88 3dakB1 LEU 60 HB2 -0.06 0.06 0.11 -0.04 1.64 1.70 3dakB1 LEU 60 HB3 -0.12 -0.07 0.06 -0.04 1.64 1.47 3dakB1 LEU 60 HG 0.00 0.14 0.03 -0.04 1.64 1.77 3dakB1 LEU 60 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.77 3dakB1 LEU 60 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.71 3dakB1 LEU 61 H -0.09 0.22 -0.33 -0.55 8.37 7.62 3dakB1 LEU 61 HA -0.07 0.03 0.34 -0.75 4.35 3.89 3dakB1 LEU 61 HB2 -0.05 0.08 0.08 -0.04 1.64 1.71 3dakB1 LEU 61 HB3 -0.04 0.02 -0.03 -0.04 1.64 1.55 3dakB1 LEU 61 HG -0.03 0.50 0.25 -0.04 1.64 2.32 3dakB1 LEU 61 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 3dakB1 LEU 61 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 3dakB1 LYS 62 H -0.13 0.22 -0.16 -0.55 8.42 7.80 3dakB1 LYS 62 HA -0.09 0.10 0.46 -0.75 4.32 4.04 3dakB1 LYS 62 HB2 -0.15 0.04 0.04 -0.04 1.87 1.76 3dakB1 LYS 62 HB3 -0.10 0.06 -0.02 -0.04 1.79 1.69 3dakB1 LYS 62 HG2 -0.05 0.03 0.03 -0.04 1.46 1.42 3dakB1 LYS 62 HG3 -0.06 -0.04 0.02 -0.04 1.46 1.34 3dakB1 LYS 62 HD2 -0.03 0.01 0.01 -0.04 1.69 1.63 3dakB1 LYS 62 HD3 -0.05 0.02 0.01 -0.04 1.68 1.62 3dakB1 LYS 62 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.93 3dakB1 LYS 62 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.92 3dakB1 GLU 63 H -0.29 0.14 -0.36 -0.55 8.60 7.54 3dakB1 GLU 63 HA -0.31 0.09 0.40 -0.75 4.29 3.71 3dakB1 GLU 63 HB2 -0.39 0.20 0.12 -0.04 2.09 1.98 3dakB1 GLU 63 HB3 -0.39 -0.17 -0.13 -0.04 1.99 1.26 3dakB1 GLU 63 HG2 -0.83 0.04 0.00 -0.04 2.34 1.52 3dakB1 GLU 63 HG3 -1.23 0.01 -0.07 -0.04 2.34 1.01 3dakB1 ILE 64 H -0.19 0.51 -0.07 -0.55 8.25 7.94 3dakB1 ILE 64 HA -0.29 -0.01 0.47 -0.75 4.18 3.60 3dakB1 ILE 64 HB -0.08 0.08 0.12 -0.04 1.89 1.96 3dakB1 ILE 64 HG12 -0.08 -0.03 -0.03 -0.04 1.49 1.31 3dakB1 ILE 64 HG13 -0.15 -0.05 -0.02 -0.04 1.21 0.95 3dakB1 ILE 64 HG23 -0.01 0.00 -0.08 -0.04 0.93 0.80 3dakB1 ILE 64 HD13 -0.05 -0.02 -0.16 -0.04 0.88 0.62 3dakB1 GLN 65 H -0.10 0.65 -0.05 -0.55 8.47 8.42 3dakB1 GLN 65 HA -0.03 0.02 0.41 -0.75 4.36 4.01 3dakB1 GLN 65 HB2 -0.04 0.01 0.13 -0.04 2.15 2.21 3dakB1 GLN 65 HB3 -0.05 0.07 0.16 -0.04 2.02 2.15 3dakB1 GLN 65 HG2 -0.00 0.03 -0.15 -0.04 2.40 2.24 3dakB1 GLN 65 HG3 0.01 -0.03 0.02 -0.04 2.39 2.35 3dakB1 GLN 65 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 3dakB1 GLN 65 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.64 3dakB1 ALA 66 H -0.10 0.62 -0.12 -0.55 8.40 8.24 3dakB1 ALA 66 HA 0.03 0.06 0.48 -0.75 4.34 4.16 3dakB1 ALA 66 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 3dakB1 MET 67 H -0.23 0.39 -0.21 -0.55 8.47 7.88 3dakB1 MET 67 HA 0.08 0.02 0.34 -0.75 4.52 4.20 3dakB1 MET 67 HB2 -0.79 0.07 0.13 -0.04 2.15 1.52 3dakB1 MET 67 HB3 -0.70 -0.03 0.03 -0.04 2.03 1.30 3dakB1 MET 67 HG2 -0.29 0.09 -0.08 -0.04 2.63 2.31 3dakB1 MET 67 HG3 -0.44 0.14 0.08 -0.04 2.56 2.30 3dakB1 MET 67 HE3 -0.10 -0.00 -0.00 -0.04 2.10 1.95 3dakB1 SER 68 H -0.19 0.51 -0.18 -0.55 8.46 8.05 3dakB1 SER 68 HA 0.28 0.04 0.36 -0.75 4.49 4.41 3dakB1 SER 68 HB2 0.22 -0.06 0.08 -0.04 3.95 4.15 3dakB1 SER 68 HB3 0.07 -0.03 0.08 -0.04 3.93 4.01 3dakB1 GLN 69 H 0.02 0.28 -0.53 -0.55 8.47 7.69 3dakB1 GLN 69 HA 0.18 0.11 0.65 -0.75 4.36 4.55 3dakB1 GLN 69 HB2 0.05 0.10 0.07 -0.04 2.15 2.33 3dakB1 GLN 69 HB3 0.07 -0.07 0.07 -0.04 2.02 2.04 3dakB1 GLN 69 HG2 0.07 -0.06 -0.02 -0.04 2.40 2.35 3dakB1 GLN 69 HG3 0.06 0.04 -0.06 -0.04 2.39 2.39 3dakB1 GLN 69 HE21 0.02 -0.06 -0.06 -0.04 6.97 6.83 3dakB1 GLN 69 HE22 0.03 -0.03 -0.04 -0.04 7.69 7.61 3dakB1 CYS 70 H -0.09 0.32 -0.15 -0.55 8.50 8.02 3dakB1 CYS 70 HA 0.18 0.12 0.92 -0.75 4.58 5.04 3dakB1 CYS 70 HB2 -0.03 0.01 0.11 -0.04 2.97 3.01 3dakB1 CYS 70 HB3 -0.10 -0.10 -0.04 -0.04 2.97 2.69 3dakB1 HIS 71 H 0.31 0.25 0.08 -0.55 8.41 8.51 3dakB1 HIS 71 HA 0.05 0.15 0.90 -0.75 4.63 4.97 3dakB1 HIS 71 HB2 0.06 -0.01 0.05 -0.04 3.26 3.32 3dakB1 HIS 71 HB3 0.03 -0.05 -0.04 -0.04 3.20 3.10 3dakB1 HIS 71 HD2 0.12 0.00 -0.27 -0.04 6.97 6.78 3dakB1 HIS 71 HE1 0.21 0.12 0.06 -0.04 7.75 8.09 3dakB1 HIS 72 H 0.03 0.43 0.17 -0.55 8.41 8.49 3dakB1 HIS 72 HA -0.29 0.17 0.71 -0.75 4.63 4.46 3dakB1 HIS 72 HB2 -1.22 0.10 -0.39 -0.04 3.26 1.71 3dakB1 HIS 72 HB3 -0.28 -0.06 -0.10 -0.04 3.20 2.71 3dakB1 HIS 72 HD2 -0.61 0.06 0.03 -0.04 6.97 6.39 3dakB1 HIS 72 HE1 -0.07 -0.00 -0.16 -0.04 7.75 7.47 3dakB1 PRO 73 HA -0.04 0.14 0.50 -0.51 4.44 4.53 3dakB1 PRO 73 HB2 -0.07 0.04 0.02 -0.04 2.28 2.23 3dakB1 PRO 73 HB3 -0.11 0.04 0.11 -0.04 2.02 2.02 3dakB1 PRO 73 HG2 -0.36 0.02 0.04 -0.04 2.03 1.69 3dakB1 PRO 73 HG3 -0.28 0.07 0.07 -0.04 2.03 1.84 3dakB1 PRO 73 HD2 -1.42 0.11 0.22 -0.04 3.68 2.55 3dakB1 PRO 73 HD3 -0.38 0.16 0.16 -0.04 3.65 3.55 3dakB1 ASN 74 H 0.51 0.06 -0.35 -0.55 8.53 8.21 3dakB1 ASN 74 HA 0.06 0.39 0.94 -0.75 4.76 5.40 3dakB1 ASN 74 HB2 0.13 -0.09 0.06 -0.04 2.88 2.95 3dakB1 ASN 74 HB3 0.04 0.03 0.23 -0.04 2.79 3.06 3dakB1 ASN 74 HD21 0.03 -0.07 0.03 -0.04 7.03 6.98 3dakB1 ASN 74 HD22 0.04 0.54 0.18 -0.04 7.74 8.46 3dakB1 ILE 75 H 0.08 0.49 -0.31 -0.55 8.25 7.96 3dakB1 ILE 75 HA 0.04 0.13 0.83 -0.75 4.18 4.42 3dakB1 ILE 75 HB 0.02 0.02 0.04 -0.04 1.89 1.93 3dakB1 ILE 75 HG12 -0.07 -0.01 -0.07 -0.04 1.49 1.31 3dakB1 ILE 75 HG13 -0.04 0.02 -0.33 -0.04 1.21 0.82 3dakB1 ILE 75 HG23 0.03 0.05 -0.11 -0.04 0.93 0.85 3dakB1 ILE 75 HD13 -0.03 0.01 -0.15 -0.04 0.88 0.67 3dakB1 VAL 76 H 0.05 0.50 0.05 -0.55 8.24 8.28 3dakB1 VAL 76 HA -0.01 -0.01 0.29 -0.75 4.13 3.65 3dakB1 VAL 76 HB 0.02 -0.08 0.07 -0.04 2.12 2.09 3dakB1 VAL 76 HG13 -0.07 0.01 -0.15 -0.04 0.97 0.73 3dakB1 VAL 76 HG23 0.01 -0.00 -0.28 -0.04 0.95 0.64 3dakB1 SER 77 H -0.07 0.03 0.18 -0.55 8.46 8.05 3dakB1 SER 77 HA 0.01 0.15 0.37 -0.75 4.49 4.28 3dakB1 SER 77 HB2 -0.37 -0.18 0.13 -0.04 3.95 3.49 3dakB1 SER 77 HB3 -0.05 0.15 -0.04 -0.04 3.93 3.94 3dakB1 TYR 78 H 0.09 0.27 0.26 -0.55 8.29 8.36 3dakB1 TYR 78 HA -0.24 0.01 0.83 -0.75 4.56 4.41 3dakB1 TYR 78 HB2 -0.06 -0.07 0.09 -0.04 3.06 2.97 3dakB1 TYR 78 HB3 -0.05 0.21 0.17 -0.04 2.98 3.26 3dakB1 TYR 78 HD2 -0.01 0.05 -0.17 -0.04 7.15 6.99 3dakB1 TYR 78 HE2 0.02 -0.02 -0.20 -0.04 6.85 6.61 3dakB1 TYR 79 H -0.65 0.73 0.41 -0.55 8.29 8.23 3dakB1 TYR 79 HA -0.51 0.20 0.88 -0.75 4.56 4.38 3dakB1 TYR 79 HB2 -0.98 0.04 -0.01 -0.04 3.06 2.07 3dakB1 TYR 79 HB3 -2.08 -0.06 -0.08 -0.04 2.98 0.73 3dakB1 TYR 79 HD2 -0.74 0.05 -0.25 -0.04 7.15 6.18 3dakB1 TYR 79 HE2 -0.08 -0.01 -0.16 -0.04 6.85 6.56 3dakB1 THR 80 H -0.66 0.40 0.34 -0.55 8.28 7.81 3dakB1 THR 80 HA -0.29 0.12 0.41 -0.75 4.39 3.87 3dakB1 THR 80 HB 0.14 0.16 -0.25 -0.04 4.32 4.32 3dakB1 THR 80 HG23 0.26 0.01 -0.31 -0.04 1.22 1.14 3dakB1 SER 81 H 0.15 0.35 0.23 -0.55 8.46 8.65 3dakB1 SER 81 HA -0.14 0.28 0.86 -0.75 4.49 4.74 3dakB1 SER 81 HB2 0.06 -0.00 0.09 -0.04 3.95 4.05 3dakB1 SER 81 HB3 0.27 -0.01 -0.02 -0.04 3.93 4.13 3dakB1 PHE 82 H -0.37 0.54 0.36 -0.55 8.34 8.32 3dakB1 PHE 82 HA 0.02 0.06 0.49 -0.75 4.62 4.44 3dakB1 PHE 82 HB2 -0.05 0.05 0.12 -0.04 3.15 3.22 3dakB1 PHE 82 HB3 0.02 0.11 0.15 -0.04 3.06 3.30 3dakB1 PHE 82 HD2 -0.12 0.05 -0.40 -0.04 7.28 6.77 3dakB1 PHE 82 HE2 -0.32 0.04 -0.19 -0.04 7.38 6.87 3dakB1 PHE 82 HZ -0.12 0.03 -0.24 -0.04 7.32 6.95 3dakB1 VAL 83 H 0.11 0.17 0.20 -0.55 8.24 8.17 3dakB1 VAL 83 HA -0.04 0.19 0.86 -0.75 4.13 4.38 3dakB1 VAL 83 HB 0.01 -0.02 0.18 -0.04 2.12 2.25 3dakB1 VAL 83 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 3dakB1 VAL 83 HG23 0.02 -0.02 -0.00 -0.04 0.95 0.91 3dakB1 VAL 84 H -0.25 0.67 0.23 -0.55 8.24 8.34 3dakB1 VAL 84 HA -0.23 0.12 0.81 -0.75 4.13 4.08 3dakB1 VAL 84 HB -0.98 -0.02 0.12 -0.04 2.12 1.20 3dakB1 VAL 84 HG13 -0.34 -0.01 -0.06 -0.04 0.97 0.52 3dakB1 VAL 84 HG23 -1.38 0.02 -0.16 -0.04 0.95 -0.61 3dakB1 LYS 85 H -0.08 0.19 0.01 -0.55 8.42 7.99 3dakB1 LYS 85 HA -0.02 0.06 0.35 -0.75 4.32 3.96 3dakB1 LYS 85 HB2 -0.00 0.13 -0.07 -0.04 1.87 1.88 3dakB1 LYS 85 HB3 0.01 -0.04 0.22 -0.04 1.79 1.94 3dakB1 LYS 85 HG2 -0.00 0.03 0.05 -0.04 1.46 1.49 3dakB1 LYS 85 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.42 3dakB1 LYS 85 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.59 3dakB1 LYS 85 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 3dakB1 LYS 85 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 3dakB1 LYS 85 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 3dakB1 ASP 86 H 0.02 0.17 0.23 -0.55 8.40 8.28 3dakB1 ASP 86 HA 0.02 0.18 0.80 -0.75 4.63 4.88 3dakB1 ASP 86 HB2 0.03 -0.10 0.24 -0.04 2.71 2.84 3dakB1 ASP 86 HB3 0.02 0.04 0.07 -0.04 2.70 2.79 3dakB1 GLU 87 H 0.02 0.50 -0.34 -0.55 8.60 8.24 3dakB1 GLU 87 HA 0.10 0.20 0.98 -0.75 4.29 4.81 3dakB1 GLU 87 HB2 0.23 0.14 0.07 -0.04 2.09 2.49 3dakB1 GLU 87 HB3 0.40 0.02 -0.20 -0.04 1.99 2.17 3dakB1 GLU 87 HG2 0.14 -0.01 -0.33 -0.04 2.34 2.10 3dakB1 GLU 87 HG3 0.13 -0.09 -0.29 -0.04 2.34 2.05 3dakB1 LEU 88 H 0.09 0.61 0.29 -0.55 8.37 8.81 3dakB1 LEU 88 HA 0.04 0.11 0.81 -0.75 4.35 4.55 3dakB1 LEU 88 HB2 0.03 -0.05 0.04 -0.04 1.64 1.62 3dakB1 LEU 88 HB3 0.05 0.02 0.15 -0.04 1.64 1.81 3dakB1 LEU 88 HG 0.03 0.03 -0.39 -0.04 1.64 1.27 3dakB1 LEU 88 HD13 0.02 0.01 -0.12 -0.04 0.93 0.79 3dakB1 LEU 88 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.73 3dakB1 TRP 89 H 0.01 0.72 0.29 -0.55 7.97 8.44 3dakB1 TRP 89 HA -0.19 0.31 1.04 -0.75 4.62 5.03 3dakB1 TRP 89 HB2 -0.85 0.08 0.14 -0.04 3.23 2.56 3dakB1 TRP 89 HB3 -0.58 0.01 -0.14 -0.04 3.23 2.47 3dakB1 TRP 89 HD1 -0.09 -0.08 -0.62 -0.04 7.22 6.39 3dakB1 TRP 89 HE1 -0.00 -0.02 -0.10 -0.04 10.20 10.04 3dakB1 TRP 89 HE3 -0.19 0.01 -0.15 -0.04 7.59 7.22 3dakB1 TRP 89 HZ2 0.05 -0.01 -0.05 -0.04 7.44 7.39 3dakB1 TRP 89 HZ3 0.21 0.10 -0.05 -0.04 7.13 7.34 3dakB1 TRP 89 HH2 0.11 0.03 -0.03 -0.04 7.19 7.26 3dakB1 LEU 90 H -0.09 0.71 0.33 -0.55 8.37 8.77 3dakB1 LEU 90 HA -0.03 0.20 1.08 -0.75 4.35 4.84 3dakB1 LEU 90 HB2 -0.04 -0.10 0.21 -0.04 1.64 1.66 3dakB1 LEU 90 HB3 0.06 0.06 0.02 -0.04 1.64 1.74 3dakB1 LEU 90 HG -0.01 0.04 -0.15 -0.04 1.64 1.49 3dakB1 LEU 90 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 3dakB1 LEU 90 HD23 0.04 0.02 -0.12 -0.04 0.89 0.79 3dakB1 VAL 91 H -0.20 0.82 0.36 -0.55 8.24 8.67 3dakB1 VAL 91 HA -0.19 0.18 0.75 -0.75 4.13 4.11 3dakB1 VAL 91 HB -0.22 -0.09 0.12 -0.04 2.12 1.90 3dakB1 VAL 91 HG13 -0.06 0.01 -0.16 -0.04 0.97 0.72 3dakB1 VAL 91 HG23 -0.28 0.01 -0.22 -0.04 0.95 0.42 3dakB1 MET 92 H -0.19 0.67 0.39 -0.55 8.47 8.79 3dakB1 MET 92 HA -0.68 0.16 0.99 -0.75 4.52 4.23 3dakB1 MET 92 HB2 -0.22 0.08 0.08 -0.04 2.15 2.05 3dakB1 MET 92 HB3 -0.15 -0.07 -0.12 -0.04 2.03 1.65 3dakB1 MET 92 HG2 -0.14 0.20 0.06 -0.04 2.63 2.72 3dakB1 MET 92 HG3 -0.13 0.08 -0.18 -0.04 2.56 2.30 3dakB1 MET 92 HE3 -0.07 -0.02 -0.17 -0.04 2.10 1.80 3dakB1 LYS 93 H -0.57 0.52 0.21 -0.55 8.42 8.03 3dakB1 LYS 93 HA -0.04 0.06 0.53 -0.75 4.32 4.12 3dakB1 LYS 93 HB2 -0.16 0.06 0.12 -0.04 1.87 1.86 3dakB1 LYS 93 HB3 -0.16 -0.11 0.13 -0.04 1.79 1.61 3dakB1 LYS 93 HG2 0.00 -0.05 -0.50 -0.04 1.46 0.87 3dakB1 LYS 93 HG3 0.09 0.04 0.03 -0.04 1.46 1.58 3dakB1 LYS 93 HD2 0.09 0.05 0.01 -0.04 1.69 1.80 3dakB1 LYS 93 HD3 0.02 -0.06 -0.05 -0.04 1.68 1.55 3dakB1 LYS 93 HE2 0.04 -0.07 -0.03 -0.04 2.99 2.89 3dakB1 LYS 93 HE3 0.08 0.06 0.03 -0.04 2.99 3.12 3dakB1 LEU 94 H 0.07 0.25 0.26 -0.55 8.37 8.40 3dakB1 LEU 94 HA -0.01 0.08 0.70 -0.75 4.35 4.37 3dakB1 LEU 94 HB2 0.04 -0.10 -0.22 -0.04 1.64 1.32 3dakB1 LEU 94 HB3 0.07 0.17 0.12 -0.04 1.64 1.96 3dakB1 LEU 94 HG 0.03 -0.03 -0.45 -0.04 1.64 1.15 3dakB1 LEU 94 HD13 0.01 -0.00 -0.14 -0.04 0.93 0.75 3dakB1 LEU 94 HD23 0.05 0.00 -0.16 -0.04 0.89 0.75 3dakB1 LEU 95 H -0.00 0.21 0.08 -0.55 8.37 8.11 3dakB1 LEU 95 HA 0.02 0.07 0.78 -0.75 4.35 4.47 3dakB1 LEU 95 HB2 -0.00 0.00 0.05 -0.04 1.64 1.65 3dakB1 LEU 95 HB3 0.01 0.10 -0.16 -0.04 1.64 1.54 3dakB1 LEU 95 HG 0.00 -0.00 -0.23 -0.04 1.64 1.37 3dakB1 LEU 95 HD13 0.01 0.01 -0.26 -0.04 0.93 0.66 3dakB1 LEU 95 HD23 -0.01 0.00 -0.32 -0.04 0.89 0.52 3dakB1 SER 96 H 0.02 0.05 0.20 -0.55 8.46 8.18 3dakB1 SER 96 HA 0.01 0.20 0.62 -0.75 4.49 4.56 3dakB1 SER 96 HB2 0.01 0.04 0.12 -0.04 3.95 4.08 3dakB1 SER 96 HB3 0.02 0.03 0.01 -0.04 3.93 3.95 3dakB1 GLY 97 H 0.01 0.33 -0.03 -0.55 8.43 8.19 3dakB1 GLY 97 HA2 -0.00 0.04 0.21 -0.51 4.01 3.75 3dakB1 GLY 97 HA3 0.00 0.06 0.12 -0.51 4.01 3.68 3dakB1 GLY 98 H -0.00 0.11 -0.46 -0.55 8.43 7.53 3dakB1 GLY 98 HA2 -0.01 0.01 0.27 -0.51 4.01 3.78 3dakB1 GLY 98 HA3 -0.01 0.11 0.60 -0.51 4.01 4.19 3dakB1 SER 99 H -0.00 0.02 0.16 -0.55 8.46 8.10 3dakB1 SER 99 HA 0.01 0.30 1.07 -0.75 4.49 5.11 3dakB1 SER 99 HB2 0.01 0.14 0.17 -0.04 3.95 4.23 3dakB1 SER 99 HB3 0.01 0.06 0.03 -0.04 3.93 3.98 3dakB1 VAL 100 H 0.01 0.74 0.33 -0.55 8.24 8.77 3dakB1 VAL 100 HA 0.01 0.11 0.66 -0.75 4.13 4.15 3dakB1 VAL 100 HB 0.01 0.05 0.23 -0.04 2.12 2.36 3dakB1 VAL 100 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 3dakB1 VAL 100 HG23 0.02 0.04 -0.01 -0.04 0.95 0.95 3dakB1 LEU 101 H 0.00 0.25 -0.29 -0.55 8.37 7.78 3dakB1 LEU 101 HA -0.01 0.10 0.37 -0.75 4.35 4.06 3dakB1 LEU 101 HB2 0.00 -0.05 -0.23 -0.04 1.64 1.31 3dakB1 LEU 101 HB3 0.00 0.03 -0.10 -0.04 1.64 1.53 3dakB1 LEU 101 HG -0.00 -0.13 -0.05 -0.04 1.64 1.42 3dakB1 LEU 101 HD13 0.00 0.02 -0.05 -0.04 0.93 0.87 3dakB1 LEU 101 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.84 3dakB1 ASP 102 H -0.00 0.06 -0.14 -0.55 8.40 7.78 3dakB1 ASP 102 HA 0.00 0.06 0.57 -0.75 4.63 4.51 3dakB1 ASP 102 HB2 -0.02 0.19 0.06 -0.04 2.71 2.90 3dakB1 ASP 102 HB3 -0.03 0.05 0.01 -0.04 2.70 2.70 3dakB1 ILE 103 H 0.01 0.34 -0.33 -0.55 8.25 7.72 3dakB1 ILE 103 HA 0.04 0.06 0.49 -0.75 4.18 4.02 3dakB1 ILE 103 HB 0.02 0.13 0.17 -0.04 1.89 2.16 3dakB1 ILE 103 HG12 0.00 -0.02 0.02 -0.04 1.49 1.45 3dakB1 ILE 103 HG13 -0.00 0.08 0.02 -0.04 1.21 1.27 3dakB1 ILE 103 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.79 3dakB1 ILE 103 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.83 3dakB1 ILE 104 H 0.01 0.40 -0.13 -0.55 8.25 7.98 3dakB1 ILE 104 HA 0.01 0.04 0.46 -0.75 4.18 3.93 3dakB1 ILE 104 HB -0.01 0.09 0.23 -0.04 1.89 2.16 3dakB1 ILE 104 HG12 -0.01 0.04 0.03 -0.04 1.49 1.51 3dakB1 ILE 104 HG13 0.00 0.10 0.02 -0.04 1.21 1.29 3dakB1 ILE 104 HG23 -0.04 0.01 -0.07 -0.04 0.93 0.78 3dakB1 ILE 104 HD13 -0.02 -0.04 -0.18 -0.04 0.88 0.60 3dakB1 LYS 105 H 0.01 0.55 -0.04 -0.55 8.42 8.39 3dakB1 LYS 105 HA -0.03 0.03 0.26 -0.75 4.32 3.84 3dakB1 LYS 105 HB2 0.02 0.04 0.18 -0.04 1.87 2.07 3dakB1 LYS 105 HB3 0.01 -0.02 0.02 -0.04 1.79 1.77 3dakB1 LYS 105 HG2 -0.01 0.00 0.03 -0.04 1.46 1.44 3dakB1 LYS 105 HG3 -0.01 0.08 0.04 -0.04 1.46 1.53 3dakB1 LYS 105 HD2 0.00 -0.09 -0.12 -0.04 1.69 1.44 3dakB1 LYS 105 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 3dakB1 LYS 105 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 3dakB1 LYS 105 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.91 3dakB1 HIS 106 H 0.12 0.43 -0.34 -0.55 8.41 8.07 3dakB1 HIS 106 HA -0.02 -0.00 0.43 -0.75 4.63 4.29 3dakB1 HIS 106 HB2 -0.01 0.15 0.16 -0.04 3.26 3.52 3dakB1 HIS 106 HB3 -0.01 0.11 0.12 -0.04 3.20 3.38 3dakB1 HIS 106 HD2 0.00 0.01 -0.04 -0.04 6.97 6.90 3dakB1 HIS 106 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.69 3dakB1 ILE 107 H 0.05 0.56 -0.07 -0.55 8.25 8.25 3dakB1 ILE 107 HA -0.04 -0.00 0.39 -0.75 4.18 3.78 3dakB1 ILE 107 HB 0.01 0.08 0.16 -0.04 1.89 2.10 3dakB1 ILE 107 HG12 0.03 -0.05 0.04 -0.04 1.49 1.48 3dakB1 ILE 107 HG13 0.06 0.07 0.09 -0.04 1.21 1.38 3dakB1 ILE 107 HG23 0.04 0.01 -0.26 -0.04 0.93 0.69 3dakB1 ILE 107 HD13 0.04 0.03 -0.07 -0.04 0.88 0.83 3dakB1 VAL 108 H -0.08 0.59 -0.09 -0.55 8.24 8.10 3dakB1 VAL 108 HA -0.52 -0.04 0.50 -0.75 4.13 3.32 3dakB1 VAL 108 HB -0.16 0.12 0.08 -0.04 2.12 2.12 3dakB1 VAL 108 HG13 -0.40 -0.02 -0.09 -0.04 0.97 0.42 3dakB1 VAL 108 HG23 -0.20 0.04 0.00 -0.04 0.95 0.75 3dakB1 ALA 109 H -0.09 0.54 -0.13 -0.55 8.40 8.18 3dakB1 ALA 109 HA -0.06 0.03 0.49 -0.75 4.34 4.05 3dakB1 ALA 109 HB3 -0.05 0.00 0.12 -0.04 1.41 1.45 3dakB1 LYS 110 H -0.11 0.38 -0.27 -0.55 8.42 7.87 3dakB1 LYS 110 HA -0.06 0.09 0.71 -0.75 4.32 4.31 3dakB1 LYS 110 HB2 -0.10 0.09 0.13 -0.04 1.87 1.94 3dakB1 LYS 110 HB3 -0.07 -0.06 0.15 -0.04 1.79 1.78 3dakB1 LYS 110 HG2 -0.17 -0.05 0.04 -0.04 1.46 1.24 3dakB1 LYS 110 HG3 -0.35 0.04 0.01 -0.04 1.46 1.13 3dakB1 LYS 110 HD2 -0.45 0.04 -0.11 -0.04 1.69 1.13 3dakB1 LYS 110 HD3 -0.13 -0.03 0.01 -0.04 1.68 1.50 3dakB1 LYS 110 HE2 -0.10 -0.02 0.01 -0.04 2.99 2.84 3dakB1 LYS 110 HE3 -0.37 -0.02 -0.01 -0.04 2.99 2.54 3dakB1 GLY 111 H 0.03 0.40 -0.58 -0.55 8.43 7.73 3dakB1 GLY 111 HA2 0.32 0.03 0.33 -0.51 4.01 4.19 3dakB1 GLY 111 HA3 0.08 0.02 0.44 -0.51 4.01 4.04 3dakB1 GLU 112 H 0.10 0.48 -0.21 -0.55 8.60 8.43 3dakB1 GLU 112 HA 0.03 0.08 0.56 -0.75 4.29 4.20 3dakB1 GLU 112 HB2 0.03 0.06 0.11 -0.04 2.09 2.25 3dakB1 GLU 112 HB3 0.02 -0.01 0.20 -0.04 1.99 2.17 3dakB1 GLU 112 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 3dakB1 GLU 112 HG3 -0.00 0.09 -0.09 -0.04 2.34 2.30 3dakB1 HIS 113 H 0.32 0.05 -0.60 -0.55 8.41 7.64 3dakB1 HIS 113 HA 0.01 0.55 0.54 -0.75 4.63 4.98 3dakB1 HIS 113 HB2 0.01 -0.04 -0.07 -0.04 3.26 3.13 3dakB1 HIS 113 HB3 0.00 -0.02 -0.22 -0.04 3.20 2.92 3dakB1 HIS 113 HD2 -0.00 -0.03 -0.05 -0.04 6.97 6.85 3dakB1 HIS 113 HE1 -0.01 0.04 0.07 -0.04 7.75 7.80 3dakB1 LYS 114 H -0.18 0.17 -0.16 -0.55 8.42 7.69 3dakB1 LYS 114 HA -0.17 -0.05 0.51 -0.75 4.32 3.86 3dakB1 LYS 114 HB2 -0.07 0.06 -0.07 -0.04 1.87 1.74 3dakB1 LYS 114 HB3 -0.09 -0.08 0.04 -0.04 1.79 1.62 3dakB1 LYS 114 HG2 -0.16 -0.05 0.05 -0.04 1.46 1.26 3dakB1 LYS 114 HG3 -0.15 0.15 0.10 -0.04 1.46 1.51 3dakB1 LYS 114 HD2 -0.05 0.03 0.01 -0.04 1.69 1.64 3dakB1 LYS 114 HD3 -0.06 -0.06 0.00 -0.04 1.68 1.52 3dakB1 LYS 114 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.91 3dakB1 LYS 114 HE3 -0.06 -0.06 0.03 -0.04 2.99 2.86 3dakB1 SER 115 H -0.04 -0.02 -0.10 -0.55 8.46 7.75 3dakB1 SER 115 HA -0.03 0.07 0.43 -0.75 4.49 4.21 3dakB1 SER 115 HB2 -0.06 -0.09 0.04 -0.04 3.95 3.80 3dakB1 SER 115 HB3 -0.05 -0.06 -0.64 -0.04 3.93 3.13 3dakB1 GLY 116 H 0.03 0.31 -0.69 -0.55 8.43 7.53 3dakB1 GLY 116 HA2 0.24 0.03 0.40 -0.51 4.01 4.17 3dakB1 GLY 116 HA3 0.14 0.06 0.82 -0.51 4.01 4.52 3dakB1 VAL 117 H 0.21 0.58 0.24 -0.55 8.24 8.72 3dakB1 VAL 117 HA 0.10 0.09 0.49 -0.75 4.13 4.06 3dakB1 VAL 117 HB 0.05 0.05 -0.13 -0.04 2.12 2.05 3dakB1 VAL 117 HG13 0.02 -0.04 -0.09 -0.04 0.97 0.82 3dakB1 VAL 117 HG23 0.07 -0.01 -0.30 -0.04 0.95 0.66 3dakB1 LEU 118 H 0.10 0.38 0.28 -0.55 8.37 8.58 3dakB1 LEU 118 HA 0.05 0.19 0.99 -0.75 4.35 4.83 3dakB1 LEU 118 HB2 0.04 0.00 0.03 -0.04 1.64 1.68 3dakB1 LEU 118 HB3 0.04 -0.11 0.04 -0.04 1.64 1.56 3dakB1 LEU 118 HG 0.03 0.04 -0.09 -0.04 1.64 1.58 3dakB1 LEU 118 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 3dakB1 LEU 118 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 3dakB1 ASP 119 H 0.02 0.08 0.14 -0.55 8.40 8.09 3dakB1 ASP 119 HA -0.05 0.24 0.41 -0.75 4.63 4.47 3dakB1 ASP 119 HB2 -0.07 0.00 0.18 -0.04 2.71 2.78 3dakB1 ASP 119 HB3 -0.04 0.17 0.10 -0.04 2.70 2.89 3dakB1 GLU 120 H -0.08 0.30 0.21 -0.55 8.60 8.48 3dakB1 GLU 120 HA -0.03 0.08 0.34 -0.75 4.29 3.93 3dakB1 GLU 120 HB2 -0.05 0.07 0.22 -0.04 2.09 2.29 3dakB1 GLU 120 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 3dakB1 GLU 120 HG2 -0.11 -0.06 0.11 -0.04 2.34 2.24 3dakB1 GLU 120 HG3 0.03 0.26 0.17 -0.04 2.34 2.76 3dakB1 SER 121 H -0.05 0.09 -0.27 -0.55 8.46 7.68 3dakB1 SER 121 HA -0.14 0.17 0.55 -0.75 4.49 4.31 3dakB1 SER 121 HB2 -0.07 0.36 0.18 -0.04 3.95 4.38 3dakB1 SER 121 HB3 -0.06 -0.03 0.10 -0.04 3.93 3.89 3dakB1 THR 122 H -0.01 0.19 -0.10 -0.55 8.28 7.81 3dakB1 THR 122 HA 0.01 0.10 0.57 -0.75 4.39 4.31 3dakB1 THR 122 HB 0.01 0.00 0.11 -0.04 4.32 4.40 3dakB1 THR 122 HG23 0.02 0.06 0.00 -0.04 1.22 1.27 3dakB1 ILE 123 H 0.03 0.34 -0.36 -0.55 8.25 7.71 3dakB1 ILE 123 HA 0.09 0.04 0.30 -0.75 4.18 3.85 3dakB1 ILE 123 HB 0.06 0.06 0.00 -0.04 1.89 1.98 3dakB1 ILE 123 HG12 0.03 -0.06 -0.14 -0.04 1.49 1.28 3dakB1 ILE 123 HG13 0.03 0.05 -0.23 -0.04 1.21 1.03 3dakB1 ILE 123 HG23 0.16 -0.01 -0.15 -0.04 0.93 0.89 3dakB1 ILE 123 HD13 -0.08 0.02 -0.21 -0.04 0.88 0.57 3dakB1 ALA 124 H -0.01 0.50 -0.10 -0.55 8.40 8.24 3dakB1 ALA 124 HA 0.18 -0.00 0.37 -0.75 4.34 4.13 3dakB1 ALA 124 HB3 -0.49 0.04 -0.05 -0.04 1.41 0.87 3dakB1 THR 125 H 0.03 0.42 -0.38 -0.55 8.28 7.80 3dakB1 THR 125 HA 0.07 0.07 0.41 -0.75 4.39 4.19 3dakB1 THR 125 HB 0.03 0.04 0.15 -0.04 4.32 4.50 3dakB1 THR 125 HG23 0.03 0.01 -0.07 -0.04 1.22 1.15 3dakB1 ILE 126 H 0.08 0.64 -0.01 -0.55 8.25 8.41 3dakB1 ILE 126 HA 0.07 0.05 0.46 -0.75 4.18 4.01 3dakB1 ILE 126 HB 0.08 0.05 0.12 -0.04 1.89 2.10 3dakB1 ILE 126 HG12 0.04 -0.02 0.01 -0.04 1.49 1.47 3dakB1 ILE 126 HG13 0.05 0.20 0.14 -0.04 1.21 1.56 3dakB1 ILE 126 HG23 0.05 -0.03 -0.16 -0.04 0.93 0.75 3dakB1 ILE 126 HD13 0.03 -0.03 -0.06 -0.04 0.88 0.78 3dakB1 LEU 127 H 0.23 0.67 -0.13 -0.55 8.37 8.60 3dakB1 LEU 127 HA 0.24 -0.02 0.49 -0.75 4.35 4.30 3dakB1 LEU 127 HB2 0.57 0.21 0.04 -0.04 1.64 2.41 3dakB1 LEU 127 HB3 0.63 -0.05 -0.05 -0.04 1.64 2.12 3dakB1 LEU 127 HG 0.12 0.04 -0.03 -0.04 1.64 1.73 3dakB1 LEU 127 HD13 -0.08 -0.01 -0.11 -0.04 0.93 0.68 3dakB1 LEU 127 HD23 -0.10 -0.02 -0.15 -0.04 0.89 0.58 3dakB1 ARG 128 H 0.28 0.66 -0.10 -0.55 8.46 8.74 3dakB1 ARG 128 HA -0.25 0.01 0.65 -0.75 4.34 3.99 3dakB1 ARG 128 HB2 0.18 0.14 0.19 -0.04 1.90 2.37 3dakB1 ARG 128 HB3 0.09 0.11 0.15 -0.04 1.80 2.11 3dakB1 ARG 128 HG2 -0.03 -0.11 -0.22 -0.04 1.67 1.27 3dakB1 ARG 128 HG3 -0.02 0.03 0.06 -0.04 1.67 1.69 3dakB1 ARG 128 HD2 0.05 0.05 0.00 -0.04 3.22 3.28 3dakB1 ARG 128 HD3 0.02 -0.06 -0.07 -0.04 3.22 3.07 3dakB1 GLU 129 H 0.07 0.43 -0.22 -0.55 8.60 8.33 3dakB1 GLU 129 HA 0.02 0.03 0.51 -0.75 4.29 4.10 3dakB1 GLU 129 HB2 0.05 0.13 0.13 -0.04 2.09 2.36 3dakB1 GLU 129 HB3 0.04 0.01 0.09 -0.04 1.99 2.09 3dakB1 GLU 129 HG2 0.04 0.24 0.15 -0.04 2.34 2.74 3dakB1 GLU 129 HG3 0.04 -0.03 0.09 -0.04 2.34 2.39 3dakB1 VAL 130 H 0.09 0.37 -0.15 -0.55 8.24 8.00 3dakB1 VAL 130 HA 0.02 0.05 0.55 -0.75 4.13 4.00 3dakB1 VAL 130 HB 0.28 0.10 0.14 -0.04 2.12 2.60 3dakB1 VAL 130 HG13 0.18 -0.03 -0.12 -0.04 0.97 0.96 3dakB1 VAL 130 HG23 0.07 0.07 -0.03 -0.04 0.95 1.02 3dakB1 LEU 131 H -0.03 0.66 -0.16 -0.55 8.37 8.29 3dakB1 LEU 131 HA -0.28 -0.06 0.46 -0.75 4.35 3.71 3dakB1 LEU 131 HB2 -0.30 0.20 0.20 -0.04 1.64 1.70 3dakB1 LEU 131 HB3 -0.31 -0.03 -0.02 -0.04 1.64 1.24 3dakB1 LEU 131 HG -0.56 0.09 0.00 -0.04 1.64 1.14 3dakB1 LEU 131 HD13 -0.77 -0.00 -0.16 -0.04 0.93 -0.04 3dakB1 LEU 131 HD23 -0.94 -0.04 0.00 -0.04 0.89 -0.12 3dakB1 GLU 132 H -0.08 0.48 -0.24 -0.55 8.60 8.22 3dakB1 GLU 132 HA -0.07 0.02 0.51 -0.75 4.29 4.00 3dakB1 GLU 132 HB2 0.04 0.11 0.16 -0.04 2.09 2.36 3dakB1 GLU 132 HB3 0.11 -0.06 0.03 -0.04 1.99 2.03 3dakB1 GLU 132 HG2 -0.05 0.14 0.07 -0.04 2.34 2.47 3dakB1 GLU 132 HG3 0.01 0.00 0.02 -0.04 2.34 2.32 3dakB1 GLY 133 H -0.08 0.52 -0.12 -0.55 8.43 8.20 3dakB1 GLY 133 HA2 -0.54 -0.03 0.37 -0.51 4.01 3.31 3dakB1 GLY 133 HA3 -0.15 0.16 0.26 -0.51 4.01 3.77 3dakB1 LEU 134 H -0.19 0.61 -0.11 -0.55 8.37 8.13 3dakB1 LEU 134 HA -0.34 -0.00 0.47 -0.75 4.35 3.73 3dakB1 LEU 134 HB2 -0.25 0.09 0.14 -0.04 1.64 1.59 3dakB1 LEU 134 HB3 -0.43 -0.08 -0.01 -0.04 1.64 1.08 3dakB1 LEU 134 HG -0.09 0.17 0.03 -0.04 1.64 1.70 3dakB1 LEU 134 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 3dakB1 LEU 134 HD23 -0.03 -0.03 -0.02 -0.04 0.89 0.77 3dakB1 GLU 135 H -0.24 0.68 -0.14 -0.55 8.60 8.35 3dakB1 GLU 135 HA -0.19 -0.10 0.45 -0.75 4.29 3.69 3dakB1 GLU 135 HB2 -0.12 -0.05 0.05 -0.04 2.09 1.92 3dakB1 GLU 135 HB3 -0.11 0.19 0.13 -0.04 1.99 2.16 3dakB1 GLU 135 HG2 -0.05 0.03 -0.04 -0.04 2.34 2.24 3dakB1 GLU 135 HG3 -0.05 0.07 -0.24 -0.04 2.34 2.08 3dakB1 TYR 136 H -0.16 0.46 -0.27 -0.55 8.29 7.77 3dakB1 TYR 136 HA -0.14 0.04 0.56 -0.75 4.56 4.27 3dakB1 TYR 136 HB2 -0.30 0.00 0.09 -0.04 3.06 2.81 3dakB1 TYR 136 HB3 -0.60 0.12 0.13 -0.04 2.98 2.59 3dakB1 TYR 136 HD2 -0.13 -0.00 -0.07 -0.04 7.15 6.90 3dakB1 TYR 136 HE2 -0.05 -0.03 -0.07 -0.04 6.85 6.66 3dakB1 LEU 137 H -0.26 0.50 -0.10 -0.55 8.37 7.97 3dakB1 LEU 137 HA -0.51 0.06 0.39 -0.75 4.35 3.54 3dakB1 LEU 137 HB2 -0.28 0.08 0.09 -0.04 1.64 1.48 3dakB1 LEU 137 HB3 -0.18 -0.09 -0.21 -0.04 1.64 1.11 3dakB1 LEU 137 HG -0.24 0.25 0.01 -0.04 1.64 1.62 3dakB1 LEU 137 HD13 -0.07 -0.04 -0.13 -0.04 0.93 0.65 3dakB1 LEU 137 HD23 -0.88 -0.00 -0.10 -0.04 0.89 -0.13 3dakB1 HIS 138 H -0.28 0.49 -0.21 -0.55 8.41 7.87 3dakB1 HIS 138 HA -0.18 0.20 0.52 -0.75 4.63 4.42 3dakB1 HIS 138 HB2 -0.26 0.01 0.19 -0.04 3.26 3.17 3dakB1 HIS 138 HB3 -0.66 -0.07 0.06 -0.04 3.20 2.48 3dakB1 HIS 138 HD2 0.03 0.24 -0.07 -0.04 6.97 7.13 3dakB1 HIS 138 HE1 0.14 -0.02 -0.05 -0.04 7.75 7.78 3dakB1 LYS 139 H -0.16 0.59 0.05 -0.55 8.42 8.35 3dakB1 LYS 139 HA -0.15 -0.02 0.59 -0.75 4.32 3.99 3dakB1 LYS 139 HB2 -0.16 0.16 0.23 -0.04 1.87 2.06 3dakB1 LYS 139 HB3 -0.10 -0.02 -0.03 -0.04 1.79 1.60 3dakB1 LYS 139 HG2 -0.09 -0.08 0.11 -0.04 1.46 1.36 3dakB1 LYS 139 HG3 -0.08 0.09 0.10 -0.04 1.46 1.53 3dakB1 LYS 139 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 3dakB1 LYS 139 HD3 -0.03 -0.00 0.03 -0.04 1.68 1.64 3dakB1 LYS 139 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 3dakB1 LYS 139 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.90 3dakB1 ASN 140 H -0.31 0.42 -0.34 -0.55 8.53 7.76 3dakB1 ASN 140 HA -0.15 0.07 0.65 -0.75 4.76 4.59 3dakB1 ASN 140 HB2 -0.50 0.12 0.14 -0.04 2.88 2.60 3dakB1 ASN 140 HB3 -0.22 -0.05 0.09 -0.04 2.79 2.57 3dakB1 ASN 140 HD21 -0.13 0.04 0.05 -0.04 7.03 6.95 3dakB1 ASN 140 HD22 -0.58 -0.06 -0.02 -0.04 7.74 7.04 3dakB1 GLY 141 H -0.12 0.45 -0.62 -0.55 8.43 7.60 3dakB1 GLY 141 HA2 -0.05 -0.01 0.33 -0.51 4.01 3.77 3dakB1 GLY 141 HA3 -0.04 0.00 0.42 -0.51 4.01 3.89 3dakB1 GLN 142 H -0.03 0.54 -0.01 -0.55 8.47 8.42 3dakB1 GLN 142 HA 0.10 0.16 0.83 -0.75 4.36 4.70 3dakB1 GLN 142 HB2 -0.07 0.00 -0.06 -0.04 2.15 1.98 3dakB1 GLN 142 HB3 0.33 -0.10 -0.02 -0.04 2.02 2.19 3dakB1 GLN 142 HG2 -0.05 0.18 -0.27 -0.04 2.40 2.23 3dakB1 GLN 142 HG3 0.04 -0.04 -0.08 -0.04 2.39 2.26 3dakB1 GLN 142 HE21 0.03 -0.08 -0.03 -0.04 6.97 6.85 3dakB1 GLN 142 HE22 0.01 0.11 -0.04 -0.04 7.69 7.73 3dakB1 ILE 143 H 0.25 0.29 0.11 -0.55 8.25 8.35 3dakB1 ILE 143 HA 0.32 0.08 0.73 -0.75 4.18 4.55 3dakB1 ILE 143 HB 0.18 0.07 -0.07 -0.04 1.89 2.02 3dakB1 ILE 143 HG12 0.14 -0.12 -0.27 -0.04 1.49 1.20 3dakB1 ILE 143 HG13 0.11 0.03 -0.60 -0.04 1.21 0.72 3dakB1 ILE 143 HG23 0.28 -0.03 -0.13 -0.04 0.93 1.01 3dakB1 ILE 143 HD13 -0.03 0.03 -0.16 -0.04 0.88 0.67 3dakB1 HIS 144 H 0.41 0.10 0.08 -0.55 8.41 8.46 3dakB1 HIS 144 HA 0.44 0.15 0.64 -0.75 4.63 5.11 3dakB1 HIS 144 HB2 0.16 0.07 0.03 -0.04 3.26 3.48 3dakB1 HIS 144 HB3 0.19 -0.08 0.07 -0.04 3.20 3.34 3dakB1 HIS 144 HD2 0.20 0.02 -0.11 -0.04 6.97 7.03 3dakB1 HIS 144 HE1 0.09 0.19 -0.25 -0.04 7.75 7.74 3dakB1 ARG 145 H 0.32 0.01 -0.04 -0.55 8.46 8.19 3dakB1 ARG 145 HA 0.19 0.02 0.24 -0.75 4.34 4.03 3dakB1 ARG 145 HB2 0.08 0.38 0.06 -0.04 1.90 2.38 3dakB1 ARG 145 HB3 0.09 0.09 -0.04 -0.04 1.80 1.90 3dakB1 ARG 145 HG2 0.27 0.01 -0.11 -0.04 1.67 1.79 3dakB1 ARG 145 HG3 0.22 -0.15 -0.49 -0.04 1.67 1.21 3dakB1 ARG 145 HD2 0.14 0.09 -0.11 -0.04 3.22 3.30 3dakB1 ARG 145 HD3 0.21 -0.01 -0.12 -0.04 3.22 3.25 3dakB1 ASP 146 H 0.70 0.08 -0.64 -0.55 8.40 7.99 3dakB1 ASP 146 HA 0.16 0.28 0.80 -0.75 4.63 5.12 3dakB1 ASP 146 HB2 0.10 0.08 -0.25 -0.04 2.71 2.60 3dakB1 ASP 146 HB3 0.24 -0.02 0.00 -0.04 2.70 2.87 3dakB1 VAL 147 H 0.20 0.07 -0.19 -0.55 8.24 7.78 3dakB1 VAL 147 HA -0.07 0.08 0.55 -0.75 4.13 3.93 3dakB1 VAL 147 HB 0.13 -0.01 -0.05 -0.04 2.12 2.15 3dakB1 VAL 147 HG13 0.09 0.02 -0.25 -0.04 0.97 0.78 3dakB1 VAL 147 HG23 0.01 -0.02 -0.03 -0.04 0.95 0.87 3dakB1 LYS 148 H 0.01 0.35 0.17 -0.55 8.42 8.39 3dakB1 LYS 148 HA 0.00 0.12 0.43 -0.75 4.32 4.12 3dakB1 LYS 148 HB2 0.02 -0.12 0.01 -0.04 1.87 1.74 3dakB1 LYS 148 HB3 0.04 0.22 -0.12 -0.04 1.79 1.89 3dakB1 LYS 148 HG2 0.07 0.25 -0.45 -0.04 1.46 1.28 3dakB1 LYS 148 HG3 0.04 -0.21 -0.16 -0.04 1.46 1.10 3dakB1 LYS 148 HD2 0.05 0.07 -0.16 -0.04 1.69 1.61 3dakB1 LYS 148 HD3 0.03 -0.14 -0.12 -0.04 1.68 1.41 3dakB1 LYS 148 HE2 0.04 -0.03 -0.10 -0.04 2.99 2.87 3dakB1 LYS 148 HE3 0.06 0.08 -0.16 -0.04 2.99 2.93 3dakB1 ALA 149 H -0.02 0.23 0.07 -0.55 8.40 8.14 3dakB1 ALA 149 HA -0.01 0.12 0.46 -0.75 4.34 4.16 3dakB1 ALA 149 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.35 3dakB1 GLY 150 H 0.01 0.15 -0.23 -0.55 8.43 7.82 3dakB1 GLY 150 HA2 0.01 -0.06 0.35 -0.51 4.01 3.80 3dakB1 GLY 150 HA3 0.02 0.11 0.23 -0.51 4.01 3.85 3dakB1 ASN 151 H 0.02 0.37 -0.56 -0.55 8.53 7.82 3dakB1 ASN 151 HA 0.04 0.17 0.83 -0.75 4.76 5.04 3dakB1 ASN 151 HB2 0.04 0.02 0.12 -0.04 2.88 3.03 3dakB1 ASN 151 HB3 0.08 -0.01 0.25 -0.04 2.79 3.07 3dakB1 ASN 151 HD21 0.12 -0.07 -0.09 -0.04 7.03 6.94 3dakB1 ASN 151 HD22 0.17 0.64 0.10 -0.04 7.74 8.61 3dakB1 ILE 152 H 0.01 0.42 -0.09 -0.55 8.25 8.05 3dakB1 ILE 152 HA 0.01 0.20 0.85 -0.75 4.18 4.49 3dakB1 ILE 152 HB 0.01 -0.10 0.29 -0.04 1.89 2.05 3dakB1 ILE 152 HG12 0.01 0.04 -0.10 -0.04 1.49 1.39 3dakB1 ILE 152 HG13 0.00 0.12 -0.05 -0.04 1.21 1.24 3dakB1 ILE 152 HG23 0.03 0.02 -0.09 -0.04 0.93 0.84 3dakB1 ILE 152 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 3dakB1 LEU 153 H 0.02 0.77 0.24 -0.55 8.37 8.86 3dakB1 LEU 153 HA 0.01 0.17 0.83 -0.75 4.35 4.61 3dakB1 LEU 153 HB2 0.01 0.00 -0.04 -0.04 1.64 1.58 3dakB1 LEU 153 HB3 0.01 0.02 -0.07 -0.04 1.64 1.56 3dakB1 LEU 153 HG 0.02 -0.02 -0.22 -0.04 1.64 1.38 3dakB1 LEU 153 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 3dakB1 LEU 153 HD23 0.01 0.01 -0.26 -0.04 0.89 0.61 3dakB1 LEU 154 H 0.01 0.64 0.12 -0.55 8.37 8.58 3dakB1 LEU 154 HA 0.01 0.35 0.98 -0.75 4.35 4.94 3dakB1 LEU 154 HB2 0.01 0.06 -0.06 -0.04 1.64 1.61 3dakB1 LEU 154 HB3 0.01 0.07 -0.02 -0.04 1.64 1.65 3dakB1 LEU 154 HG 0.01 -0.13 -0.46 -0.04 1.64 1.02 3dakB1 LEU 154 HD13 0.01 0.02 -0.21 -0.04 0.93 0.71 3dakB1 LEU 154 HD23 0.02 0.01 -0.17 -0.04 0.89 0.71 3dakB1 GLY 155 H 0.01 0.69 0.17 -0.55 8.43 8.76 3dakB1 GLY 155 HA2 0.02 -0.02 0.79 -0.51 4.01 4.28 3dakB1 GLY 155 HA3 0.02 0.02 0.35 -0.51 4.01 3.89 3dakB1 GLU 156 H 0.02 0.13 0.20 -0.55 8.60 8.41 3dakB1 GLU 156 HA 0.01 0.17 0.52 -0.75 4.29 4.23 3dakB1 GLU 156 HB2 0.02 -0.06 0.17 -0.04 2.09 2.18 3dakB1 GLU 156 HB3 0.02 0.05 0.00 -0.04 1.99 2.02 3dakB1 GLU 156 HG2 0.01 0.04 0.10 -0.04 2.34 2.45 3dakB1 GLU 156 HG3 0.01 0.02 0.03 -0.04 2.34 2.37 3dakB1 ASP 157 H 0.02 -0.02 -0.21 -0.55 8.40 7.65 3dakB1 ASP 157 HA 0.01 0.20 0.58 -0.75 4.63 4.67 3dakB1 ASP 157 HB2 0.01 0.08 0.13 -0.04 2.71 2.90 3dakB1 ASP 157 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 3dakB1 GLY 158 H 0.01 0.35 -0.65 -0.55 8.43 7.59 3dakB1 GLY 158 HA2 0.01 0.06 0.24 -0.51 4.01 3.80 3dakB1 GLY 158 HA3 0.01 0.11 0.54 -0.51 4.01 4.16 3dakB1 SER 159 H 0.01 -0.13 -0.37 -0.55 8.46 7.44 3dakB1 SER 159 HA 0.01 0.17 0.54 -0.75 4.49 4.46 3dakB1 SER 159 HB2 0.01 0.17 -0.01 -0.04 3.95 4.08 3dakB1 SER 159 HB3 0.01 0.04 -0.02 -0.04 3.93 3.92 3dakB1 VAL 160 H 0.02 0.24 0.17 -0.55 8.24 8.12 3dakB1 VAL 160 HA 0.02 0.25 0.84 -0.75 4.13 4.48 3dakB1 VAL 160 HB 0.03 -0.04 0.14 -0.04 2.12 2.22 3dakB1 VAL 160 HG13 0.04 0.01 -0.06 -0.04 0.97 0.92 3dakB1 VAL 160 HG23 0.03 0.02 -0.08 -0.04 0.95 0.89 3dakB1 GLN 161 H 0.02 0.61 0.20 -0.55 8.47 8.76 3dakB1 GLN 161 HA 0.03 0.16 0.57 -0.75 4.36 4.37 3dakB1 GLN 161 HB2 0.02 -0.08 -0.17 -0.04 2.15 1.87 3dakB1 GLN 161 HB3 0.02 -0.02 -0.42 -0.04 2.02 1.56 3dakB1 GLN 161 HG2 0.02 0.33 -0.40 -0.04 2.40 2.32 3dakB1 GLN 161 HG3 0.02 -0.10 -0.55 -0.04 2.39 1.72 3dakB1 GLN 161 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.86 3dakB1 GLN 161 HE22 0.02 -0.10 -0.17 -0.04 7.69 7.39 3dakB1 ILE 162 H 0.02 0.71 0.19 -0.55 8.25 8.63 3dakB1 ILE 162 HA 0.01 0.21 0.89 -0.75 4.18 4.53 3dakB1 ILE 162 HB 0.02 -0.05 0.17 -0.04 1.89 1.99 3dakB1 ILE 162 HG12 -0.03 -0.05 0.06 -0.04 1.49 1.42 3dakB1 ILE 162 HG13 -0.02 0.23 0.20 -0.04 1.21 1.58 3dakB1 ILE 162 HG23 -0.21 0.02 -0.06 -0.04 0.93 0.64 3dakB1 ILE 162 HD13 -0.10 0.01 -0.00 -0.04 0.88 0.75 3dakB1 ALA 163 H 0.07 0.74 0.38 -0.55 8.40 9.04 3dakB1 ALA 163 HA 0.09 0.07 0.64 -0.75 4.34 4.39 3dakB1 ALA 163 HB3 0.05 -0.00 0.01 -0.04 1.41 1.42 3dakB1 ASP 164 H 0.09 0.18 0.13 -0.55 8.40 8.25 3dakB1 ASP 164 HA 0.03 0.00 0.24 -0.75 4.63 4.14 3dakB1 ASP 164 HB2 0.15 0.29 -0.46 -0.04 2.71 2.66 3dakB1 ASP 164 HB3 0.03 -0.08 -0.01 -0.04 2.70 2.60 3dakB1 PHE 165 H 0.25 0.09 -0.40 -0.55 8.34 7.73 3dakB1 PHE 165 HA -0.39 0.09 0.51 -0.75 4.62 4.08 3dakB1 PHE 165 HB2 0.12 0.01 -0.01 -0.04 3.15 3.24 3dakB1 PHE 165 HB3 -0.01 0.03 0.02 -0.04 3.06 3.06 3dakB1 PHE 165 HD2 -0.07 -0.01 -0.06 -0.04 7.28 7.09 3dakB1 PHE 165 HE2 -0.05 0.12 -0.28 -0.04 7.38 7.13 3dakB1 PHE 165 HZ -0.06 0.03 -0.08 -0.04 7.32 7.17 3dakB1 GLY 166 H -0.89 0.23 0.20 -0.55 8.43 7.42 3dakB1 GLY 166 HA2 -0.77 0.10 0.31 -0.51 4.01 3.13 3dakB1 GLY 166 HA3 -0.55 0.13 0.65 -0.51 4.01 3.73 3dakB1 VAL 167 H -0.24 0.22 0.07 -0.55 8.24 7.74 3dakB1 VAL 167 HA -0.14 0.05 0.27 -0.75 4.13 3.57 3dakB1 VAL 167 HB -0.09 -0.00 0.06 -0.04 2.12 2.06 3dakB1 VAL 167 HG13 -0.00 0.01 -0.22 -0.04 0.97 0.71 3dakB1 VAL 167 HG23 -0.16 0.01 -0.02 -0.04 0.95 0.73 3dakB1 SER 168 H -0.07 0.14 -0.22 -0.55 8.46 7.77 3dakB1 SER 168 HA 0.01 0.03 0.31 -0.75 4.49 4.09 3dakB1 SER 168 HB2 -0.02 0.04 0.03 -0.04 3.95 3.96 3dakB1 SER 168 HB3 0.00 0.04 -0.11 -0.04 3.93 3.82 3dakB1 ALA 169 H -0.08 0.49 -0.17 -0.55 8.40 8.09 3dakB1 ALA 169 HA -0.00 0.00 0.39 -0.75 4.34 3.98 3dakB1 ALA 169 HB3 -0.18 0.01 0.05 -0.04 1.41 1.25 3dakB1 PHE 170 H 0.07 0.53 -0.15 -0.55 8.34 8.24 3dakB1 PHE 170 HA -0.04 0.07 0.38 -0.75 4.62 4.27 3dakB1 PHE 170 HB2 -0.13 0.01 0.04 -0.04 3.15 3.04 3dakB1 PHE 170 HB3 -0.11 0.08 0.16 -0.04 3.06 3.16 3dakB1 PHE 170 HD2 -0.05 0.04 -0.10 -0.04 7.28 7.13 3dakB1 PHE 170 HE2 -0.03 -0.00 -0.15 -0.04 7.38 7.15 3dakB1 PHE 170 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.19 3dakB1 LEU 171 H 0.15 0.63 -0.08 -0.55 8.37 8.52 3dakB1 LEU 171 HA -0.15 0.02 0.40 -0.75 4.35 3.87 3dakB1 LEU 171 HB2 0.04 0.05 0.07 -0.04 1.64 1.75 3dakB1 LEU 171 HB3 0.01 0.01 -0.01 -0.04 1.64 1.61 3dakB1 LEU 171 HG 0.23 0.12 0.03 -0.04 1.64 1.98 3dakB1 LEU 171 HD13 0.06 -0.04 -0.12 -0.04 0.93 0.78 3dakB1 LEU 171 HD23 0.12 0.00 -0.08 -0.04 0.89 0.89 3dakB1 ALA 172 H -0.01 0.50 -0.21 -0.55 8.40 8.14 3dakB1 ALA 172 HA -0.02 -0.00 0.42 -0.75 4.34 3.98 3dakB1 ALA 172 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 3dakB1 THR 173 H -0.08 0.36 -0.45 -0.55 8.28 7.56 3dakB1 THR 173 HA -0.04 0.16 0.81 -0.75 4.39 4.56 3dakB1 THR 173 HB -0.04 -0.05 0.16 -0.04 4.32 4.35 3dakB1 THR 173 HG23 0.02 0.02 -0.16 -0.04 1.22 1.06 3dakB1 GLY 174 H -0.14 0.28 -0.28 -0.55 8.43 7.74 3dakB1 GLY 174 HA2 -0.11 -0.00 0.22 -0.51 4.01 3.60 3dakB1 GLY 174 HA3 -0.11 0.11 0.43 -0.51 4.01 3.94 3dakB1 GLY 175 H -0.44 0.45 0.02 -0.55 8.43 7.91 3dakB1 GLY 175 HA2 -1.84 -0.05 0.15 -0.51 4.01 1.76 3dakB1 GLY 175 HA3 -0.52 0.04 0.55 -0.51 4.01 3.56 3dakB1 ASP 176 H -0.14 0.10 0.07 -0.55 8.40 7.88 3dakB1 ASP 176 HA 0.00 0.19 0.53 -0.75 4.63 4.59 3dakB1 ASP 176 HB2 0.11 -0.06 0.10 -0.04 2.71 2.82 3dakB1 ASP 176 HB3 0.03 0.02 0.09 -0.04 2.70 2.80 3dakB1 THR 189 HA 0.05 0.03 0.23 -0.75 4.39 3.95 3dakB1 THR 189 HB 0.12 -0.04 0.08 -0.04 4.32 4.43 3dakB1 THR 189 HG23 -0.00 -0.03 -0.06 -0.04 1.22 1.08 3dakB1 PRO 190 HA 0.15 0.10 0.41 -0.51 4.44 4.60 3dakB1 PRO 190 HB2 0.04 0.01 0.19 -0.04 2.28 2.47 3dakB1 PRO 190 HB3 0.05 0.05 0.08 -0.04 2.02 2.16 3dakB1 PRO 190 HG2 0.00 0.04 -0.04 -0.04 2.03 1.99 3dakB1 PRO 190 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 3dakB1 PRO 190 HD2 0.01 0.09 0.08 -0.04 3.68 3.82 3dakB1 PRO 190 HD3 0.03 0.15 0.15 -0.04 3.65 3.95 3dakB1 CYS 191 H 0.03 0.32 -0.52 -0.55 8.50 7.78 3dakB1 CYS 191 HA -0.23 0.07 0.27 -0.75 4.58 3.94 3dakB1 CYS 191 HB2 -1.32 0.04 0.05 -0.04 2.97 1.70 3dakB1 CYS 191 HB3 -1.06 0.00 0.00 -0.04 2.97 1.88 3dakB1 TRP 192 H 0.46 0.08 -0.27 -0.55 7.97 7.69 3dakB1 TRP 192 HA -0.01 0.17 0.65 -0.75 4.62 4.68 3dakB1 TRP 192 HB2 -0.01 0.01 -0.01 -0.04 3.23 3.18 3dakB1 TRP 192 HB3 -0.01 -0.02 0.08 -0.04 3.23 3.24 3dakB1 TRP 192 HD1 -0.01 -0.00 -0.00 -0.04 7.22 7.17 3dakB1 TRP 192 HE1 -0.00 -0.01 -0.03 -0.04 10.20 10.12 3dakB1 TRP 192 HE3 -0.00 0.04 0.05 -0.04 7.59 7.63 3dakB1 TRP 192 HZ2 -0.00 -0.01 -0.02 -0.04 7.44 7.37 3dakB1 TRP 192 HZ3 -0.00 0.15 0.05 -0.04 7.13 7.29 3dakB1 TRP 192 HH2 -0.00 0.00 0.00 -0.04 7.19 7.15 3dakB1 MET 193 H 0.12 0.45 -0.21 -0.55 8.47 8.28 3dakB1 MET 193 HA 0.10 -0.01 0.27 -0.75 4.52 4.13 3dakB1 MET 193 HB2 0.10 -0.04 0.02 -0.04 2.15 2.19 3dakB1 MET 193 HB3 0.07 0.20 0.16 -0.04 2.03 2.43 3dakB1 MET 193 HG2 0.03 0.04 -0.19 -0.04 2.63 2.46 3dakB1 MET 193 HG3 0.04 -0.08 -0.04 -0.04 2.56 2.43 3dakB1 MET 193 HE3 0.02 0.01 -0.01 -0.04 2.10 2.08 3dakB1 ALA 194 H 0.04 0.06 0.19 -0.55 8.40 8.14 3dakB1 ALA 194 HA 0.02 0.22 0.54 -0.75 4.34 4.37 3dakB1 ALA 194 HB3 0.01 -0.00 0.14 -0.04 1.41 1.51 3dakB1 PRO 195 HA -0.01 0.11 0.39 -0.51 4.44 4.43 3dakB1 PRO 195 HB2 -0.02 0.06 0.03 -0.04 2.28 2.31 3dakB1 PRO 195 HB3 -0.02 0.07 0.13 -0.04 2.02 2.16 3dakB1 PRO 195 HG2 -0.01 0.02 0.13 -0.04 2.03 2.12 3dakB1 PRO 195 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 3dakB1 PRO 195 HD2 -0.00 0.06 0.25 -0.04 3.68 3.95 3dakB1 PRO 195 HD3 -0.01 0.23 0.22 -0.04 3.65 4.06 3dakB1 GLU 196 H -0.01 0.13 -0.14 -0.55 8.60 8.03 3dakB1 GLU 196 HA -0.03 0.12 0.37 -0.75 4.29 4.00 3dakB1 GLU 196 HB2 -0.03 0.07 0.05 -0.04 2.09 2.14 3dakB1 GLU 196 HB3 -0.03 0.04 0.08 -0.04 1.99 2.04 3dakB1 GLU 196 HG2 -0.01 -0.01 -0.18 -0.04 2.34 2.10 3dakB1 GLU 196 HG3 -0.02 0.06 -0.05 -0.04 2.34 2.28 3dakB1 VAL 197 H -0.00 0.10 -0.26 -0.55 8.24 7.52 3dakB1 VAL 197 HA -0.00 0.11 0.72 -0.75 4.13 4.21 3dakB1 VAL 197 HB 0.01 0.10 0.03 -0.04 2.12 2.22 3dakB1 VAL 197 HG13 0.01 0.01 -0.06 -0.04 0.97 0.88 3dakB1 VAL 197 HG23 0.01 -0.02 0.03 -0.04 0.95 0.92 3dakB1 MET 198 H 0.00 0.61 -0.05 -0.55 8.47 8.48 3dakB1 MET 198 HA 0.01 0.01 0.49 -0.75 4.52 4.28 3dakB1 MET 198 HB2 -0.01 0.14 0.19 -0.04 2.15 2.43 3dakB1 MET 198 HB3 -0.01 -0.03 -0.03 -0.04 2.03 1.92 3dakB1 MET 198 HG2 0.01 -0.06 -0.00 -0.04 2.63 2.53 3dakB1 MET 198 HG3 0.01 0.16 -0.22 -0.04 2.56 2.46 3dakB1 MET 198 HE3 -0.01 -0.01 -0.11 -0.04 2.10 1.93 3dakB1 GLU 199 H -0.01 0.58 -0.11 -0.55 8.60 8.51 3dakB1 GLU 199 HA -0.01 0.04 0.38 -0.75 4.29 3.95 3dakB1 GLU 199 HB2 -0.03 0.01 0.10 -0.04 2.09 2.13 3dakB1 GLU 199 HB3 -0.03 0.07 0.10 -0.04 1.99 2.10 3dakB1 GLU 199 HG2 -0.06 -0.02 0.01 -0.04 2.34 2.22 3dakB1 GLU 199 HG3 -0.03 0.01 -0.12 -0.04 2.34 2.16 3dakB1 GLN 200 H -0.01 0.26 -0.29 -0.55 8.47 7.89 3dakB1 GLN 200 HA 0.02 0.12 0.60 -0.75 4.36 4.35 3dakB1 GLN 200 HB2 0.00 -0.03 0.12 -0.04 2.15 2.20 3dakB1 GLN 200 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 3dakB1 GLN 200 HG2 -0.01 0.05 0.20 -0.04 2.40 2.60 3dakB1 GLN 200 HG3 -0.00 0.02 -0.09 -0.04 2.39 2.28 3dakB1 GLN 200 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 3dakB1 GLN 200 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 3dakB1 VAL 201 H 0.00 0.49 -0.24 -0.55 8.24 7.93 3dakB1 VAL 201 HA 0.00 -0.00 0.46 -0.75 4.13 3.84 3dakB1 VAL 201 HB 0.01 0.10 0.15 -0.04 2.12 2.34 3dakB1 VAL 201 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.87 3dakB1 VAL 201 HG23 0.01 -0.03 -0.59 -0.04 0.95 0.30 3dakB1 ARG 202 H 0.00 0.54 -0.10 -0.55 8.46 8.34 3dakB1 ARG 202 HA -0.01 0.04 0.59 -0.75 4.34 4.21 3dakB1 ARG 202 HB2 -0.01 -0.11 0.09 -0.04 1.90 1.83 3dakB1 ARG 202 HB3 -0.00 -0.06 0.08 -0.04 1.80 1.77 3dakB1 ARG 202 HG2 -0.00 0.09 0.11 -0.04 1.67 1.83 3dakB1 ARG 202 HG3 0.00 0.37 -0.16 -0.04 1.67 1.84 3dakB1 ARG 202 HD2 -0.01 -0.09 -0.05 -0.04 3.22 3.03 3dakB1 ARG 202 HD3 -0.01 -0.07 -0.03 -0.04 3.22 3.07 3dakB1 GLY 203 H 0.01 0.19 -0.54 -0.55 8.43 7.54 3dakB1 GLY 203 HA2 0.05 0.02 0.32 -0.51 4.01 3.89 3dakB1 GLY 203 HA3 -0.05 0.01 0.57 -0.51 4.01 4.03 3dakB1 TYR 204 H -0.33 0.18 0.22 -0.55 8.29 7.81 3dakB1 TYR 204 HA -0.05 0.16 0.70 -0.75 4.56 4.61 3dakB1 TYR 204 HB2 -0.07 -0.12 0.16 -0.04 3.06 2.99 3dakB1 TYR 204 HB3 -0.06 0.11 -0.20 -0.04 2.98 2.80 3dakB1 TYR 204 HD2 -0.03 0.03 -0.09 -0.04 7.15 7.02 3dakB1 TYR 204 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.72 3dakB1 ASP 205 H 0.10 0.09 0.17 -0.55 8.40 8.22 3dakB1 ASP 205 HA -0.07 0.32 0.89 -0.75 4.63 5.02 3dakB1 ASP 205 HB2 0.03 -0.05 0.17 -0.04 2.71 2.83 3dakB1 ASP 205 HB3 -0.05 0.19 -0.22 -0.04 2.70 2.58 3dakB1 PHE 206 H 0.14 0.28 0.14 -0.55 8.34 8.35 3dakB1 PHE 206 HA -0.13 0.01 0.40 -0.75 4.62 4.14 3dakB1 PHE 206 HB2 -1.46 -0.02 0.15 -0.04 3.15 1.78 3dakB1 PHE 206 HB3 -0.29 0.18 0.14 -0.04 3.06 3.06 3dakB1 PHE 206 HD2 -0.29 -0.02 -0.06 -0.04 7.28 6.88 3dakB1 PHE 206 HE2 -0.04 -0.00 -0.00 -0.04 7.38 7.29 3dakB1 PHE 206 HZ -0.03 0.05 -0.02 -0.04 7.32 7.28 3dakB1 LYS 207 H -0.83 0.10 -0.36 -0.55 8.42 6.78 3dakB1 LYS 207 HA -0.27 0.10 0.47 -0.75 4.32 3.87 3dakB1 LYS 207 HB2 -0.30 -0.08 0.01 -0.04 1.87 1.46 3dakB1 LYS 207 HB3 -0.16 0.16 0.09 -0.04 1.79 1.84 3dakB1 LYS 207 HG2 -1.32 -0.16 -0.01 -0.04 1.46 -0.07 3dakB1 LYS 207 HG3 -0.36 0.08 -0.09 -0.04 1.46 1.05 3dakB1 LYS 207 HD2 -0.12 0.16 -0.04 -0.04 1.69 1.64 3dakB1 LYS 207 HD3 -0.26 -0.15 -0.08 -0.04 1.68 1.15 3dakB1 LYS 207 HE2 0.08 -0.09 -0.29 -0.04 2.99 2.65 3dakB1 LYS 207 HE3 -0.10 -0.15 -0.07 -0.04 2.99 2.63 3dakB1 ALA 208 H -0.02 0.49 -0.20 -0.55 8.40 8.12 3dakB1 ALA 208 HA 0.03 0.11 0.53 -0.75 4.34 4.26 3dakB1 ALA 208 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 3dakB1 ASP 209 H 0.14 0.35 -0.18 -0.55 8.40 8.16 3dakB1 ASP 209 HA 0.22 -0.01 0.50 -0.75 4.63 4.59 3dakB1 ASP 209 HB2 0.33 0.37 0.19 -0.04 2.71 3.57 3dakB1 ASP 209 HB3 0.32 -0.02 -0.03 -0.04 2.70 2.93 3dakB1 ILE 210 H 0.15 0.32 -0.34 -0.55 8.25 7.83 3dakB1 ILE 210 HA 0.17 -0.04 0.46 -0.75 4.18 4.02 3dakB1 ILE 210 HB 0.09 0.25 0.20 -0.04 1.89 2.39 3dakB1 ILE 210 HG12 0.14 -0.02 0.08 -0.04 1.49 1.65 3dakB1 ILE 210 HG13 0.11 0.27 0.06 -0.04 1.21 1.61 3dakB1 ILE 210 HG23 0.08 0.04 -0.03 -0.04 0.93 0.98 3dakB1 ILE 210 HD13 0.11 -0.07 -0.13 -0.04 0.88 0.75 3dakB1 TRP 211 H 0.29 0.36 -0.04 -0.55 7.97 8.04 3dakB1 TRP 211 HA 0.03 0.17 0.49 -0.75 4.62 4.56 3dakB1 TRP 211 HB2 -0.01 0.14 0.14 -0.04 3.23 3.47 3dakB1 TRP 211 HB3 0.00 0.07 0.19 -0.04 3.23 3.45 3dakB1 TRP 211 HD1 0.01 -0.03 -0.38 -0.04 7.22 6.77 3dakB1 TRP 211 HE1 0.01 -0.05 -0.09 -0.04 10.20 10.03 3dakB1 TRP 211 HE3 -0.01 0.23 -0.01 -0.04 7.59 7.76 3dakB1 TRP 211 HZ2 0.04 -0.02 -0.03 -0.04 7.44 7.38 3dakB1 TRP 211 HZ3 -0.01 -0.06 -0.60 -0.04 7.13 6.42 3dakB1 TRP 211 HH2 0.01 0.04 -0.06 -0.04 7.19 7.15 3dakB1 SER 212 H 0.34 0.46 -0.10 -0.55 8.46 8.62 3dakB1 SER 212 HA 0.23 0.02 0.35 -0.75 4.49 4.34 3dakB1 SER 212 HB2 0.20 -0.03 0.06 -0.04 3.95 4.14 3dakB1 SER 212 HB3 0.15 0.21 0.06 -0.04 3.93 4.31 3dakB1 PHE 213 H 0.27 0.54 -0.35 -0.55 8.34 8.24 3dakB1 PHE 213 HA 0.01 -0.06 0.43 -0.75 4.62 4.25 3dakB1 PHE 213 HB2 0.05 0.00 0.07 -0.04 3.15 3.23 3dakB1 PHE 213 HB3 0.04 0.22 0.15 -0.04 3.06 3.43 3dakB1 PHE 213 HD2 0.01 0.04 -0.15 -0.04 7.28 7.14 3dakB1 PHE 213 HE2 0.13 0.01 -0.08 -0.04 7.38 7.40 3dakB1 PHE 213 HZ 0.30 0.01 -0.14 -0.04 7.32 7.44 3dakB1 GLY 214 H 0.04 0.58 -0.14 -0.55 8.43 8.37 3dakB1 GLY 214 HA2 -0.24 -0.04 0.48 -0.51 4.01 3.69 3dakB1 GLY 214 HA3 -0.26 0.15 0.30 -0.51 4.01 3.69 3dakB1 ILE 215 H -0.25 0.51 -0.21 -0.55 8.25 7.74 3dakB1 ILE 215 HA -0.26 0.05 0.52 -0.75 4.18 3.74 3dakB1 ILE 215 HB -0.03 0.16 0.09 -0.04 1.89 2.07 3dakB1 ILE 215 HG12 -0.50 0.21 -0.03 -0.04 1.49 1.12 3dakB1 ILE 215 HG13 0.20 -0.01 -0.05 -0.04 1.21 1.32 3dakB1 ILE 215 HG23 -0.02 -0.04 -0.05 -0.04 0.93 0.78 3dakB1 ILE 215 HD13 -0.14 -0.01 -0.02 -0.04 0.88 0.66 3dakB1 THR 216 H -0.15 0.56 -0.24 -0.55 8.28 7.90 3dakB1 THR 216 HA -0.10 -0.11 0.40 -0.75 4.39 3.83 3dakB1 THR 216 HB -0.25 0.21 0.09 -0.04 4.32 4.33 3dakB1 THR 216 HG23 -0.09 -0.06 -0.22 -0.04 1.22 0.80 3dakB1 ALA 217 H -0.36 0.57 -0.21 -0.55 8.40 7.85 3dakB1 ALA 217 HA -0.13 -0.01 0.41 -0.75 4.34 3.86 3dakB1 ALA 217 HB3 -0.34 0.04 0.02 -0.04 1.41 1.09 3dakB1 ILE 218 H -0.25 0.43 -0.31 -0.55 8.25 7.56 3dakB1 ILE 218 HA -0.21 -0.02 0.54 -0.75 4.18 3.73 3dakB1 ILE 218 HB -0.20 0.18 0.18 -0.04 1.89 2.02 3dakB1 ILE 218 HG12 -0.28 -0.14 -0.09 -0.04 1.49 0.94 3dakB1 ILE 218 HG13 -0.33 0.16 0.02 -0.04 1.21 1.02 3dakB1 ILE 218 HG23 -0.15 0.02 -0.10 -0.04 0.93 0.66 3dakB1 ILE 218 HD13 -0.26 0.03 -0.26 -0.04 0.88 0.35 3dakB1 GLU 219 H -0.13 0.58 -0.14 -0.55 8.60 8.37 3dakB1 GLU 219 HA -0.10 0.10 0.18 -0.75 4.29 3.71 3dakB1 GLU 219 HB2 -0.07 0.01 -0.22 -0.04 2.09 1.76 3dakB1 GLU 219 HB3 -0.08 0.09 0.09 -0.04 1.99 2.04 3dakB1 GLU 219 HG2 -0.05 0.02 -0.41 -0.04 2.34 1.86 3dakB1 GLU 219 HG3 -0.06 0.04 -0.33 -0.04 2.34 1.94 3dakB1 LEU 220 H -0.08 0.51 -0.29 -0.55 8.37 7.96 3dakB1 LEU 220 HA -0.03 0.06 0.50 -0.75 4.35 4.13 3dakB1 LEU 220 HB2 -0.01 0.08 -0.04 -0.04 1.64 1.63 3dakB1 LEU 220 HB3 -0.00 -0.05 0.04 -0.04 1.64 1.59 3dakB1 LEU 220 HG -0.05 0.11 -0.06 -0.04 1.64 1.60 3dakB1 LEU 220 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.83 3dakB1 LEU 220 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 3dakB1 ALA 221 H -0.09 0.36 -0.32 -0.55 8.40 7.79 3dakB1 ALA 221 HA -0.10 0.08 0.75 -0.75 4.34 4.31 3dakB1 ALA 221 HB3 -0.48 0.01 0.09 -0.04 1.41 0.99 3dakB1 THR 222 H -0.10 0.64 0.13 -0.55 8.28 8.40 3dakB1 THR 222 HA 0.01 0.16 0.87 -0.75 4.39 4.68 3dakB1 THR 222 HB -0.04 -0.09 0.08 -0.04 4.32 4.23 3dakB1 THR 222 HG23 -0.08 0.04 0.01 -0.04 1.22 1.15 3dakB1 GLY 223 H -0.06 0.38 -0.10 -0.55 8.43 8.11 3dakB1 GLY 223 HA2 -0.06 -0.00 0.32 -0.51 4.01 3.76 3dakB1 GLY 223 HA3 -0.08 0.10 0.60 -0.51 4.01 4.13 3dakB1 ALA 224 H -0.14 0.18 -0.21 -0.55 8.40 7.69 3dakB1 ALA 224 HA -0.15 0.03 0.60 -0.75 4.34 4.07 3dakB1 ALA 224 HB3 -0.62 0.04 -0.16 -0.04 1.41 0.64 3dakB1 ALA 225 H -0.04 0.09 0.08 -0.55 8.40 7.97 3dakB1 ALA 225 HA -0.06 0.17 0.62 -0.75 4.34 4.32 3dakB1 ALA 225 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 3dakB1 PRO 226 HA -0.07 0.02 0.32 -0.51 4.44 4.20 3dakB1 PRO 226 HB2 -0.55 0.03 0.02 -0.04 2.28 1.75 3dakB1 PRO 226 HB3 -0.43 0.00 0.03 -0.04 2.02 1.58 3dakB1 PRO 226 HG2 -0.21 0.09 0.03 -0.04 2.03 1.90 3dakB1 PRO 226 HG3 -0.19 0.08 0.04 -0.04 2.03 1.92 3dakB1 PRO 226 HD2 -0.05 0.09 0.16 -0.04 3.68 3.84 3dakB1 PRO 226 HD3 -0.11 0.15 0.20 -0.04 3.65 3.86 3dakB1 TYR 227 H 0.10 0.11 -0.28 -0.55 8.29 7.67 3dakB1 TYR 227 HA 0.20 0.25 0.66 -0.75 4.56 4.92 3dakB1 TYR 227 HB2 0.09 0.00 0.00 -0.04 3.06 3.12 3dakB1 TYR 227 HB3 0.09 -0.01 0.10 -0.04 2.98 3.11 3dakB1 TYR 227 HD2 0.05 0.01 -0.09 -0.04 7.15 7.09 3dakB1 TYR 227 HE2 0.03 0.05 -0.11 -0.04 6.85 6.79 3dakB1 HIS 228 H 0.35 0.44 -0.55 -0.55 8.41 8.10 3dakB1 HIS 228 HA 0.10 0.02 0.14 -0.75 4.63 4.14 3dakB1 HIS 228 HB2 0.03 -0.04 0.06 -0.04 3.26 3.27 3dakB1 HIS 228 HB3 0.03 0.00 0.05 -0.04 3.20 3.24 3dakB1 HIS 228 HD2 -0.00 -0.04 -0.18 -0.04 6.97 6.70 3dakB1 HIS 228 HE1 -0.00 0.29 -0.04 -0.04 7.75 7.96 3dakB1 LYS 229 H -0.38 0.09 -0.52 -0.55 8.42 7.06 3dakB1 LYS 229 HA -0.31 0.10 0.46 -0.75 4.32 3.81 3dakB1 LYS 229 HB2 -0.46 0.03 0.01 -0.04 1.87 1.41 3dakB1 LYS 229 HB3 -0.56 -0.02 0.03 -0.04 1.79 1.21 3dakB1 LYS 229 HG2 -0.24 -0.03 0.03 -0.04 1.46 1.18 3dakB1 LYS 229 HG3 -0.47 -0.02 -0.06 -0.04 1.46 0.86 3dakB1 LYS 229 HD2 -0.08 -0.02 -0.02 -0.04 1.69 1.53 3dakB1 LYS 229 HD3 -0.23 0.08 -0.01 -0.04 1.68 1.48 3dakB1 LYS 229 HE2 -0.15 0.03 -0.01 -0.04 2.99 2.82 3dakB1 LYS 229 HE3 -0.20 -0.05 -0.00 -0.04 2.99 2.70 3dakB1 TYR 230 H 0.12 0.44 -0.37 -0.55 8.29 7.93 3dakB1 TYR 230 HA -0.02 0.17 0.75 -0.75 4.56 4.71 3dakB1 TYR 230 HB2 0.02 0.12 -0.01 -0.04 3.06 3.15 3dakB1 TYR 230 HB3 -0.02 -0.07 -0.06 -0.04 2.98 2.78 3dakB1 TYR 230 HD2 0.04 -0.01 -0.06 -0.04 7.15 7.08 3dakB1 TYR 230 HE2 0.05 0.02 -0.05 -0.04 6.85 6.82 3dakB1 PRO 231 HA 0.04 0.18 0.54 -0.51 4.44 4.69 3dakB1 PRO 231 HB2 0.03 -0.10 0.06 -0.04 2.28 2.22 3dakB1 PRO 231 HB3 0.02 0.09 0.14 -0.04 2.02 2.23 3dakB1 PRO 231 HG2 0.06 -0.15 0.09 -0.04 2.03 2.00 3dakB1 PRO 231 HG3 0.04 0.09 0.09 -0.04 2.03 2.21 3dakB1 PRO 231 HD2 0.22 0.08 0.22 -0.04 3.68 4.15 3dakB1 PRO 231 HD3 0.04 0.21 0.18 -0.04 3.65 4.04 3dakB1 PRO 232 HA 0.03 0.11 0.36 -0.51 4.44 4.43 3dakB1 PRO 232 HB2 0.00 -0.01 0.07 -0.04 2.28 2.30 3dakB1 PRO 232 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 3dakB1 PRO 232 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 3dakB1 PRO 232 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 3dakB1 PRO 232 HD2 0.02 0.07 0.21 -0.04 3.68 3.93 3dakB1 PRO 232 HD3 0.03 0.19 0.24 -0.04 3.65 4.07 3dakB1 MET 233 H 0.00 0.11 -0.14 -0.55 8.47 7.90 3dakB1 MET 233 HA -0.03 0.15 0.60 -0.75 4.52 4.49 3dakB1 MET 233 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.12 3dakB1 MET 233 HB3 -0.03 0.03 0.06 -0.04 2.03 2.05 3dakB1 MET 233 HG2 -0.01 -0.05 0.03 -0.04 2.63 2.56 3dakB1 MET 233 HG3 -0.01 0.03 0.01 -0.04 2.56 2.55 3dakB1 MET 233 HE3 -0.02 0.01 0.00 -0.04 2.10 2.04 3dakB1 LYS 234 H -0.00 0.12 -0.17 -0.55 8.42 7.82 3dakB1 LYS 234 HA -0.08 0.08 0.77 -0.75 4.32 4.33 3dakB1 LYS 234 HB2 0.05 0.10 0.07 -0.04 1.87 2.05 3dakB1 LYS 234 HB3 -0.12 0.02 -0.00 -0.04 1.79 1.65 3dakB1 LYS 234 HG2 -0.03 -0.02 -0.00 -0.04 1.46 1.36 3dakB1 LYS 234 HG3 0.02 -0.00 0.03 -0.04 1.46 1.47 3dakB1 LYS 234 HD2 0.06 0.04 0.01 -0.04 1.69 1.75 3dakB1 LYS 234 HD3 -0.09 -0.01 0.02 -0.04 1.68 1.56 3dakB1 LYS 234 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 3dakB1 LYS 234 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3dakB1 VAL 235 H -0.01 0.44 -0.31 -0.55 8.24 7.82 3dakB1 VAL 235 HA -0.16 0.04 0.38 -0.75 4.13 3.63 3dakB1 VAL 235 HB 0.02 0.13 0.01 -0.04 2.12 2.24 3dakB1 VAL 235 HG13 0.13 -0.03 -0.12 -0.04 0.97 0.91 3dakB1 VAL 235 HG23 0.12 0.07 -0.14 -0.04 0.95 0.96 3dakB1 LEU 236 H -0.06 0.27 -0.28 -0.55 8.37 7.75 3dakB1 LEU 236 HA -0.08 0.06 0.40 -0.75 4.35 3.97 3dakB1 LEU 236 HB2 -0.06 0.16 0.17 -0.04 1.64 1.87 3dakB1 LEU 236 HB3 -0.07 -0.01 -0.05 -0.04 1.64 1.47 3dakB1 LEU 236 HG -0.05 -0.00 0.04 -0.04 1.64 1.59 3dakB1 LEU 236 HD13 -0.04 0.00 0.03 -0.04 0.93 0.88 3dakB1 LEU 236 HD23 -0.07 -0.00 0.01 -0.04 0.89 0.78 3dakB1 MET 237 H -0.12 0.26 -0.23 -0.55 8.47 7.84 3dakB1 MET 237 HA -0.11 0.06 0.42 -0.75 4.52 4.14 3dakB1 MET 237 HB2 -0.12 0.03 0.16 -0.04 2.15 2.18 3dakB1 MET 237 HB3 -0.10 -0.01 0.03 -0.04 2.03 1.90 3dakB1 MET 237 HG2 -0.07 0.14 0.06 -0.04 2.63 2.72 3dakB1 MET 237 HG3 -0.06 -0.03 0.01 -0.04 2.56 2.43 3dakB1 MET 237 HE3 -0.05 -0.00 -0.03 -0.04 2.10 1.98 3dakB1 LEU 238 H -0.29 0.76 -0.04 -0.55 8.37 8.25 3dakB1 LEU 238 HA -0.34 -0.01 0.22 -0.75 4.35 3.47 3dakB1 LEU 238 HB2 -0.75 0.04 0.15 -0.04 1.64 1.04 3dakB1 LEU 238 HB3 -1.42 -0.02 -0.08 -0.04 1.64 0.07 3dakB1 LEU 238 HG -0.53 -0.03 0.01 -0.04 1.64 1.05 3dakB1 LEU 238 HD13 -1.07 -0.03 -0.17 -0.04 0.93 -0.38 3dakB1 LEU 238 HD23 -0.56 -0.01 -0.04 -0.04 0.89 0.23 3dakB1 THR 239 H -0.31 0.51 -0.30 -0.55 8.28 7.63 3dakB1 THR 239 HA 0.07 0.02 0.37 -0.75 4.39 4.09 3dakB1 THR 239 HB -0.08 0.09 0.10 -0.04 4.32 4.39 3dakB1 THR 239 HG23 0.06 -0.02 -0.13 -0.04 1.22 1.08 3dakB1 LEU 240 H -0.12 0.38 -0.14 -0.55 8.37 7.94 3dakB1 LEU 240 HA -0.08 0.07 0.48 -0.75 4.35 4.06 3dakB1 LEU 240 HB2 -0.09 0.02 0.12 -0.04 1.64 1.65 3dakB1 LEU 240 HB3 -0.08 -0.09 0.07 -0.04 1.64 1.50 3dakB1 LEU 240 HG -0.12 0.12 0.08 -0.04 1.64 1.68 3dakB1 LEU 240 HD13 -0.10 -0.03 -0.01 -0.04 0.93 0.74 3dakB1 LEU 240 HD23 -0.16 -0.01 -0.01 -0.04 0.89 0.67 3dakB1 GLN 241 H -0.10 0.58 -0.17 -0.55 8.47 8.23 3dakB1 GLN 241 HA -0.04 0.13 0.83 -0.75 4.36 4.53 3dakB1 GLN 241 HB2 -0.05 -0.09 0.12 -0.04 2.15 2.09 3dakB1 GLN 241 HB3 -0.07 -0.06 0.01 -0.04 2.02 1.86 3dakB1 GLN 241 HG2 -0.12 0.19 -0.12 -0.04 2.40 2.31 3dakB1 GLN 241 HG3 -0.07 -0.07 -0.12 -0.04 2.39 2.09 3dakB1 GLN 241 HE21 -0.12 -0.08 -0.12 -0.04 6.97 6.61 3dakB1 GLN 241 HE22 -0.16 0.02 -0.19 -0.04 7.69 7.32 3dakB1 ASN 242 H -0.02 0.38 -0.27 -0.55 8.53 8.07 3dakB1 ASN 242 HA 0.02 0.04 0.85 -0.75 4.76 4.91 3dakB1 ASN 242 HB2 0.09 0.19 0.06 -0.04 2.88 3.18 3dakB1 ASN 242 HB3 0.10 -0.02 0.06 -0.04 2.79 2.89 3dakB1 ASN 242 HD21 -0.11 -0.13 -0.08 -0.04 7.03 6.66 3dakB1 ASN 242 HD22 -0.17 0.53 0.08 -0.04 7.74 8.14 3dakB1 ASP 243 H 0.04 -0.00 0.08 -0.55 8.40 7.98 3dakB1 ASP 243 HA 0.06 0.03 0.51 -0.75 4.63 4.48 3dakB1 ASP 243 HB2 0.04 -0.06 0.05 -0.04 2.71 2.69 3dakB1 ASP 243 HB3 0.04 0.10 0.01 -0.04 2.70 2.81 3dakB1 PRO 244 HA 0.34 0.10 0.31 -0.51 4.44 4.68 3dakB1 PRO 244 HB2 -0.01 0.02 0.04 -0.04 2.28 2.28 3dakB1 PRO 244 HB3 0.08 0.02 0.03 -0.04 2.02 2.10 3dakB1 PRO 244 HG2 0.10 0.05 0.17 -0.04 2.03 2.31 3dakB1 PRO 244 HG3 0.25 -0.07 0.05 -0.04 2.03 2.22 3dakB1 PRO 244 HD2 0.06 0.03 0.18 -0.04 3.68 3.90 3dakB1 PRO 244 HD3 0.09 0.05 0.24 -0.04 3.65 4.00 3dakB1 PRO 245 HA -0.07 0.08 0.54 -0.51 4.44 4.48 3dakB1 PRO 245 HB2 -0.24 0.01 0.05 -0.04 2.28 2.06 3dakB1 PRO 245 HB3 -0.33 0.02 0.08 -0.04 2.02 1.75 3dakB1 PRO 245 HG2 -0.24 -0.01 0.02 -0.04 2.03 1.76 3dakB1 PRO 245 HG3 0.03 -0.02 0.04 -0.04 2.03 2.04 3dakB1 PRO 245 HD2 -0.02 0.07 0.16 -0.04 3.68 3.85 3dakB1 PRO 245 HD3 0.36 0.21 0.14 -0.04 3.65 4.32 3dakB1 SER 246 H -0.12 0.06 0.15 -0.55 8.46 8.00 3dakB1 SER 246 HA -0.20 0.26 0.58 -0.75 4.49 4.38 3dakB1 SER 246 HB2 -0.12 -0.10 0.19 -0.04 3.95 3.87 3dakB1 SER 246 HB3 -0.10 0.19 -0.01 -0.04 3.93 3.97 3dakB1 LEU 247 H -0.16 0.20 0.12 -0.55 8.37 7.99 3dakB1 LEU 247 HA -0.16 0.11 0.39 -0.75 4.35 3.93 3dakB1 LEU 247 HB2 -0.09 -0.03 0.12 -0.04 1.64 1.61 3dakB1 LEU 247 HB3 -0.08 0.06 -0.03 -0.04 1.64 1.55 3dakB1 LEU 247 HG -0.28 -0.02 0.04 -0.04 1.64 1.34 3dakB1 LEU 247 HD13 -0.06 0.01 -0.03 -0.04 0.93 0.80 3dakB1 LEU 247 HD23 -0.23 0.01 0.01 -0.04 0.89 0.64 3dakB1 GLU 248 H -0.07 0.05 -0.22 -0.55 8.60 7.81 3dakB1 GLU 248 HA -0.02 0.08 0.29 -0.75 4.29 3.89 3dakB1 GLU 248 HB2 -0.03 -0.01 -0.05 -0.04 2.09 1.95 3dakB1 GLU 248 HB3 -0.01 0.08 -0.03 -0.04 1.99 1.98 3dakB1 GLU 248 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.32 3dakB1 GLU 248 HG3 -0.01 0.00 -0.01 -0.04 2.34 2.28 3dakB1 THR 249 H -0.09 0.29 -0.43 -0.55 8.28 7.50 3dakB1 THR 249 HA -0.03 0.07 0.26 -0.75 4.39 3.94 3dakB1 THR 249 HB -0.22 -0.01 0.10 -0.04 4.32 4.15 3dakB1 THR 249 HG23 -0.27 0.04 -0.12 -0.04 1.22 0.83 3dakB1 GLY 250 H -0.05 0.06 -0.10 -0.55 8.43 7.80 3dakB1 GLY 250 HA2 0.09 0.20 0.73 -0.51 4.01 4.52 3dakB1 GLY 250 HA3 0.11 0.01 0.26 -0.51 4.01 3.88 3dakB1 VAL 251 H 0.00 0.03 -0.22 -0.55 8.24 7.50 3dakB1 VAL 251 HA 0.02 0.02 0.20 -0.75 4.13 3.62 3dakB1 VAL 251 HB -0.01 0.21 0.09 -0.04 2.12 2.37 3dakB1 VAL 251 HG13 0.01 -0.03 -0.26 -0.04 0.97 0.66 3dakB1 VAL 251 HG23 0.03 -0.05 0.03 -0.04 0.95 0.92 3dakB1 GLN 252 H 0.05 0.12 0.16 -0.55 8.47 8.26 3dakB1 GLN 252 HA 0.06 0.15 0.51 -0.75 4.36 4.32 3dakB1 GLN 252 HB2 0.06 -0.09 0.15 -0.04 2.15 2.23 3dakB1 GLN 252 HB3 0.05 -0.02 -0.00 -0.04 2.02 2.01 3dakB1 GLN 252 HG2 0.08 0.05 0.06 -0.04 2.40 2.55 3dakB1 GLN 252 HG3 0.08 0.04 0.09 -0.04 2.39 2.57 3dakB1 GLN 252 HE21 0.11 -0.01 -0.00 -0.04 6.97 7.03 3dakB1 GLN 252 HE22 0.07 0.01 0.01 -0.04 7.69 7.74 3dakB1 ASP 253 H 0.03 0.18 -0.02 -0.55 8.40 8.04 3dakB1 ASP 253 HA 0.01 0.23 0.69 -0.75 4.63 4.81 3dakB1 ASP 253 HB2 -0.00 -0.11 0.03 -0.04 2.71 2.59 3dakB1 ASP 253 HB3 -0.00 -0.07 0.07 -0.04 2.70 2.67 3dakB1 LYS 254 H 0.01 0.24 0.11 -0.55 8.42 8.23 3dakB1 LYS 254 HA 0.02 0.15 0.39 -0.75 4.32 4.12 3dakB1 LYS 254 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 3dakB1 LYS 254 HB3 0.01 0.02 0.10 -0.04 1.79 1.88 3dakB1 LYS 254 HG2 0.01 -0.01 0.05 -0.04 1.46 1.47 3dakB1 LYS 254 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 3dakB1 LYS 254 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.58 3dakB1 LYS 254 HD3 0.01 0.03 -0.14 -0.04 1.68 1.54 3dakB1 LYS 254 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3dakB1 LYS 254 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.88 3dakB1 GLU 255 H 0.00 0.05 -0.29 -0.55 8.60 7.82 3dakB1 GLU 255 HA 0.00 0.15 0.54 -0.75 4.29 4.23 3dakB1 GLU 255 HB2 -0.01 0.03 0.08 -0.04 2.09 2.15 3dakB1 GLU 255 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.95 3dakB1 GLU 255 HG2 -0.02 -0.06 -0.07 -0.04 2.34 2.15 3dakB1 GLU 255 HG3 -0.02 0.04 0.07 -0.04 2.34 2.40 3dakB1 MET 256 H 0.02 0.27 -0.23 -0.55 8.47 7.98 3dakB1 MET 256 HA 0.02 -0.08 0.53 -0.75 4.52 4.23 3dakB1 MET 256 HB2 0.06 0.11 0.04 -0.04 2.15 2.32 3dakB1 MET 256 HB3 0.10 0.09 0.12 -0.04 2.03 2.30 3dakB1 MET 256 HG2 -0.03 0.17 0.17 -0.04 2.63 2.90 3dakB1 MET 256 HG3 -0.00 -0.15 0.10 -0.04 2.56 2.47 3dakB1 MET 256 HE3 0.14 0.06 0.09 -0.04 2.10 2.35 3dakB1 LEU 257 H 0.06 0.32 -0.75 -0.55 8.37 7.45 3dakB1 LEU 257 HA 0.37 0.18 0.69 -0.75 4.35 4.84 3dakB1 LEU 257 HB2 0.07 0.15 0.06 -0.04 1.64 1.88 3dakB1 LEU 257 HB3 0.13 -0.06 0.12 -0.04 1.64 1.79 3dakB1 LEU 257 HG 0.06 -0.01 -0.15 -0.04 1.64 1.49 3dakB1 LEU 257 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.72 3dakB1 LEU 257 HD23 0.07 0.04 -0.26 -0.04 0.89 0.70 3dakB1 LYS 258 H 0.01 0.30 -0.29 -0.55 8.42 7.89 3dakB1 LYS 258 HA -0.00 0.17 0.81 -0.75 4.32 4.55 3dakB1 LYS 258 HB2 -0.03 -0.04 0.15 -0.04 1.87 1.91 3dakB1 LYS 258 HB3 -0.01 -0.01 0.13 -0.04 1.79 1.85 3dakB1 LYS 258 HG2 -0.06 0.06 0.07 -0.04 1.46 1.49 3dakB1 LYS 258 HG3 -0.06 -0.02 -0.11 -0.04 1.46 1.22 3dakB1 LYS 258 HD2 -0.03 -0.06 0.04 -0.04 1.69 1.60 3dakB1 LYS 258 HD3 -0.02 0.06 0.13 -0.04 1.68 1.81 3dakB1 LYS 258 HE2 -0.05 0.06 0.00 -0.04 2.99 2.96 3dakB1 LYS 258 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.88 3dakB1 LYS 259 H -0.29 0.31 -0.14 -0.55 8.42 7.74 3dakB1 LYS 259 HA -0.28 0.06 0.62 -0.75 4.32 3.96 3dakB1 LYS 259 HB2 -0.91 0.29 0.19 -0.04 1.87 1.40 3dakB1 LYS 259 HB3 -1.21 -0.19 0.05 -0.04 1.79 0.40 3dakB1 LYS 259 HG2 -0.25 -0.17 0.10 -0.04 1.46 1.10 3dakB1 LYS 259 HG3 -0.22 0.13 0.08 -0.04 1.46 1.41 3dakB1 LYS 259 HD2 -0.22 0.11 -0.15 -0.04 1.69 1.39 3dakB1 LYS 259 HD3 -0.21 -0.31 -0.10 -0.04 1.68 1.02 3dakB1 LYS 259 HE2 -0.08 -0.17 -0.05 -0.04 2.99 2.64 3dakB1 LYS 259 HE3 -0.08 0.10 -0.13 -0.04 2.99 2.84 3dakB1 TYR 260 H -0.09 0.28 -0.67 -0.55 8.29 7.26 3dakB1 TYR 260 HA -0.00 0.03 0.81 -0.75 4.56 4.64 3dakB1 TYR 260 HB2 0.10 0.11 0.02 -0.04 3.06 3.25 3dakB1 TYR 260 HB3 0.31 -0.07 -0.02 -0.04 2.98 3.15 3dakB1 TYR 260 HD2 -0.16 -0.06 -0.05 -0.04 7.15 6.84 3dakB1 TYR 260 HE2 -0.09 0.17 0.01 -0.04 6.85 6.90 3dakB1 GLY 261 H 0.20 0.02 0.16 -0.55 8.43 8.26 3dakB1 GLY 261 HA2 0.08 0.31 0.68 -0.51 4.01 4.58 3dakB1 GLY 261 HA3 0.10 -0.02 0.35 -0.51 4.01 3.93 3dakB1 LYS 262 H 0.07 0.21 0.18 -0.55 8.42 8.33 3dakB1 LYS 262 HA 0.05 0.15 0.35 -0.75 4.32 4.12 3dakB1 LYS 262 HB2 0.05 -0.00 0.16 -0.04 1.87 2.04 3dakB1 LYS 262 HB3 0.05 0.05 -0.01 -0.04 1.79 1.84 3dakB1 LYS 262 HG2 0.03 0.03 0.03 -0.04 1.46 1.51 3dakB1 LYS 262 HG3 0.03 0.03 0.07 -0.04 1.46 1.55 3dakB1 LYS 262 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 3dakB1 LYS 262 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 3dakB1 LYS 262 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 3dakB1 LYS 262 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 3dakB1 SER 263 H 0.13 0.11 -0.03 -0.55 8.46 8.12 3dakB1 SER 263 HA 0.18 0.15 0.48 -0.75 4.49 4.55 3dakB1 SER 263 HB2 0.17 0.03 0.05 -0.04 3.95 4.17 3dakB1 SER 263 HB3 0.14 0.03 0.09 -0.04 3.93 4.15 3dakB1 PHE 264 H 0.26 0.07 -0.20 -0.55 8.34 7.92 3dakB1 PHE 264 HA -0.69 0.08 0.52 -0.75 4.62 3.78 3dakB1 PHE 264 HB2 -0.04 -0.03 0.10 -0.04 3.15 3.14 3dakB1 PHE 264 HB3 -0.08 0.14 0.06 -0.04 3.06 3.13 3dakB1 PHE 264 HD2 -1.26 -0.01 -0.03 -0.04 7.28 5.93 3dakB1 PHE 264 HE2 -0.61 0.02 -0.08 -0.04 7.38 6.68 3dakB1 PHE 264 HZ -0.34 0.17 -0.08 -0.04 7.32 7.03 3dakB1 ARG 265 H 0.01 0.34 -0.18 -0.55 8.46 8.07 3dakB1 ARG 265 HA -0.35 0.04 0.40 -0.75 4.34 3.68 3dakB1 ARG 265 HB2 -0.03 0.06 0.15 -0.04 1.90 2.04 3dakB1 ARG 265 HB3 -0.09 0.01 -0.00 -0.04 1.80 1.68 3dakB1 ARG 265 HG2 -0.09 -0.08 0.02 -0.04 1.67 1.48 3dakB1 ARG 265 HG3 -0.00 0.01 -0.02 -0.04 1.67 1.62 3dakB1 ARG 265 HD2 0.02 -0.05 -0.10 -0.04 3.22 3.05 3dakB1 ARG 265 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3dakB1 LYS 266 H -0.03 0.52 -0.11 -0.55 8.42 8.25 3dakB1 LYS 266 HA -0.06 0.08 0.48 -0.75 4.32 4.08 3dakB1 LYS 266 HB2 0.04 -0.00 0.09 -0.04 1.87 1.95 3dakB1 LYS 266 HB3 0.09 0.06 0.19 -0.04 1.79 2.08 3dakB1 LYS 266 HG2 0.36 -0.06 -0.06 -0.04 1.46 1.66 3dakB1 LYS 266 HG3 0.10 0.02 -0.40 -0.04 1.46 1.14 3dakB1 LYS 266 HD2 0.06 0.02 0.00 -0.04 1.69 1.73 3dakB1 LYS 266 HD3 0.09 -0.02 -0.01 -0.04 1.68 1.70 3dakB1 LYS 266 HE2 0.14 0.03 -0.04 -0.04 2.99 3.07 3dakB1 LYS 266 HE3 0.08 0.02 -0.02 -0.04 2.99 3.04 3dakB1 MET 267 H -0.22 0.33 -0.35 -0.55 8.47 7.68 3dakB1 MET 267 HA -0.54 0.03 0.40 -0.75 4.52 3.65 3dakB1 MET 267 HB2 -0.56 -0.01 0.17 -0.04 2.15 1.71 3dakB1 MET 267 HB3 -0.50 0.11 0.20 -0.04 2.03 1.80 3dakB1 MET 267 HG2 -0.17 0.00 0.04 -0.04 2.63 2.46 3dakB1 MET 267 HG3 -0.15 -0.06 -0.02 -0.04 2.56 2.28 3dakB1 MET 267 HE3 -0.39 -0.02 -0.07 -0.04 2.10 1.58 3dakB1 ILE 268 H -0.47 0.53 -0.08 -0.55 8.25 7.67 3dakB1 ILE 268 HA -0.31 -0.00 0.43 -0.75 4.18 3.54 3dakB1 ILE 268 HB -0.49 0.07 0.18 -0.04 1.89 1.61 3dakB1 ILE 268 HG12 -0.60 0.00 0.02 -0.04 1.49 0.86 3dakB1 ILE 268 HG13 -1.03 0.05 0.04 -0.04 1.21 0.23 3dakB1 ILE 268 HG23 -0.36 -0.00 -0.14 -0.04 0.93 0.39 3dakB1 ILE 268 HD13 -1.05 -0.03 -0.14 -0.04 0.88 -0.38 3dakB1 SER 269 H -0.21 0.52 -0.14 -0.55 8.46 8.08 3dakB1 SER 269 HA -0.17 0.11 0.39 -0.75 4.49 4.07 3dakB1 SER 269 HB2 -0.08 -0.01 0.05 -0.04 3.95 3.88 3dakB1 SER 269 HB3 -0.12 -0.01 0.11 -0.04 3.93 3.87 3dakB1 LEU 270 H -0.10 0.41 -0.32 -0.55 8.37 7.82 3dakB1 LEU 270 HA -0.01 0.06 0.58 -0.75 4.35 4.23 3dakB1 LEU 270 HB2 -0.04 0.10 0.15 -0.04 1.64 1.81 3dakB1 LEU 270 HB3 0.02 -0.03 0.03 -0.04 1.64 1.62 3dakB1 LEU 270 HG 0.01 0.13 0.06 -0.04 1.64 1.80 3dakB1 LEU 270 HD13 0.09 -0.05 -0.01 -0.04 0.93 0.92 3dakB1 LEU 270 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 3dakB1 CYS 271 H -0.09 0.31 -0.19 -0.55 8.50 7.99 3dakB1 CYS 271 HA 0.03 0.01 0.46 -0.75 4.58 4.33 3dakB1 CYS 271 HB2 -0.14 0.15 0.24 -0.04 2.97 3.18 3dakB1 CYS 271 HB3 -0.02 0.03 0.08 -0.04 2.97 3.01 3dakB1 LEU 272 H -0.21 0.46 -0.12 -0.55 8.37 7.96 3dakB1 LEU 272 HA -0.61 0.06 0.50 -0.75 4.35 3.55 3dakB1 LEU 272 HB2 -0.35 0.02 0.14 -0.04 1.64 1.42 3dakB1 LEU 272 HB3 -0.71 -0.03 0.11 -0.04 1.64 0.97 3dakB1 LEU 272 HG -0.48 0.07 0.01 -0.04 1.64 1.19 3dakB1 LEU 272 HD13 -0.46 -0.02 -0.14 -0.04 0.93 0.26 3dakB1 LEU 272 HD23 -1.44 -0.04 -0.14 -0.04 0.89 -0.76 3dakB1 GLN 273 H 0.19 0.45 -0.19 -0.55 8.47 8.38 3dakB1 GLN 273 HA 0.14 0.08 0.77 -0.75 4.36 4.60 3dakB1 GLN 273 HB2 0.10 0.07 -0.06 -0.04 2.15 2.22 3dakB1 GLN 273 HB3 0.07 -0.16 0.07 -0.04 2.02 1.96 3dakB1 GLN 273 HG2 0.03 0.07 -0.12 -0.04 2.40 2.34 3dakB1 GLN 273 HG3 0.04 0.20 -0.35 -0.04 2.39 2.23 3dakB1 GLN 273 HE21 0.03 0.03 0.02 -0.04 6.97 7.01 3dakB1 GLN 273 HE22 0.03 0.60 0.07 -0.04 7.69 8.35 3dakB1 LYS 274 H 0.16 0.14 0.10 -0.55 8.42 8.26 3dakB1 LYS 274 HA 0.01 0.11 0.38 -0.75 4.32 4.07 3dakB1 LYS 274 HB2 0.04 -0.07 0.10 -0.04 1.87 1.90 3dakB1 LYS 274 HB3 -0.03 0.00 0.01 -0.04 1.79 1.74 3dakB1 LYS 274 HG2 0.14 -0.02 0.06 -0.04 1.46 1.61 3dakB1 LYS 274 HG3 0.04 0.04 0.03 -0.04 1.46 1.53 3dakB1 LYS 274 HD2 -0.13 -0.05 0.02 -0.04 1.69 1.49 3dakB1 LYS 274 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.53 3dakB1 LYS 274 HE2 0.07 0.04 -0.03 -0.04 2.99 3.02 3dakB1 LYS 274 HE3 0.18 -0.07 -0.07 -0.04 2.99 3.00 3dakB1 ASP 275 H 0.05 0.04 -0.21 -0.55 8.40 7.73 3dakB1 ASP 275 HA -0.01 0.14 0.58 -0.75 4.63 4.59 3dakB1 ASP 275 HB2 0.01 0.04 0.06 -0.04 2.71 2.78 3dakB1 ASP 275 HB3 0.02 -0.00 0.13 -0.04 2.70 2.81 3dakB1 PRO 276 HA 0.01 0.20 0.46 -0.51 4.44 4.59 3dakB1 PRO 276 HB2 -0.09 -0.05 -0.06 -0.04 2.28 2.05 3dakB1 PRO 276 HB3 -0.06 0.02 0.05 -0.04 2.02 1.99 3dakB1 PRO 276 HG2 -0.04 -0.02 0.10 -0.04 2.03 2.02 3dakB1 PRO 276 HG3 -0.05 0.08 0.10 -0.04 2.03 2.12 3dakB1 PRO 276 HD2 -0.03 0.03 0.31 -0.04 3.68 3.94 3dakB1 PRO 276 HD3 -0.06 0.36 0.24 -0.04 3.65 4.15 3dakB1 GLU 277 H -0.02 0.09 -0.24 -0.55 8.60 7.88 3dakB1 GLU 277 HA -0.04 0.07 0.37 -0.75 4.29 3.94 3dakB1 GLU 277 HB2 -0.01 -0.04 0.03 -0.04 2.09 2.03 3dakB1 GLU 277 HB3 -0.00 0.03 -0.00 -0.04 1.99 1.97 3dakB1 GLU 277 HG2 -0.03 -0.04 0.00 -0.04 2.34 2.22 3dakB1 GLU 277 HG3 -0.01 0.02 0.01 -0.04 2.34 2.31 3dakB1 LYS 278 H 0.01 0.19 -0.42 -0.55 8.42 7.64 3dakB1 LYS 278 HA 0.02 0.05 0.46 -0.75 4.32 4.10 3dakB1 LYS 278 HB2 0.03 0.11 0.04 -0.04 1.87 2.01 3dakB1 LYS 278 HB3 0.03 0.01 0.04 -0.04 1.79 1.83 3dakB1 LYS 278 HG2 0.02 0.01 -0.03 -0.04 1.46 1.42 3dakB1 LYS 278 HG3 0.01 -0.09 -0.03 -0.04 1.46 1.31 3dakB1 LYS 278 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 3dakB1 LYS 278 HD3 0.02 0.03 0.01 -0.04 1.68 1.71 3dakB1 LYS 278 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 3dakB1 LYS 278 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 3dakB1 ARG 279 H 0.02 0.19 -0.33 -0.55 8.46 7.79 3dakB1 ARG 279 HA 0.04 0.31 0.61 -0.75 4.34 4.55 3dakB1 ARG 279 HB2 0.01 0.04 0.16 -0.04 1.90 2.07 3dakB1 ARG 279 HB3 0.05 -0.02 0.06 -0.04 1.80 1.86 3dakB1 ARG 279 HG2 0.10 0.24 0.17 -0.04 1.67 2.14 3dakB1 ARG 279 HG3 0.09 -0.05 0.05 -0.04 1.67 1.73 3dakB1 ARG 279 HD2 0.08 -0.12 0.11 -0.04 3.22 3.24 3dakB1 ARG 279 HD3 0.21 -0.07 0.09 -0.04 3.22 3.40 3dakB1 PRO 280 HA 0.06 0.09 0.51 -0.51 4.44 4.59 3dakB1 PRO 280 HB2 0.07 -0.06 -0.00 -0.04 2.28 2.25 3dakB1 PRO 280 HB3 0.07 0.03 0.04 -0.04 2.02 2.12 3dakB1 PRO 280 HG2 0.05 -0.03 -0.07 -0.04 2.03 1.94 3dakB1 PRO 280 HG3 0.06 -0.00 -0.04 -0.04 2.03 2.01 3dakB1 PRO 280 HD2 0.05 0.08 0.03 -0.04 3.68 3.80 3dakB1 PRO 280 HD3 0.04 0.26 0.09 -0.04 3.65 3.99 3dakB1 THR 281 H 0.09 0.06 0.14 -0.55 8.28 8.03 3dakB1 THR 281 HA 0.26 0.20 0.69 -0.75 4.39 4.78 3dakB1 THR 281 HB 0.12 -0.04 0.15 -0.04 4.32 4.51 3dakB1 THR 281 HG23 0.20 0.05 0.06 -0.04 1.22 1.49 3dakB1 ALA 282 H 0.15 0.18 0.09 -0.55 8.40 8.28 3dakB1 ALA 282 HA -0.14 0.12 0.44 -0.75 4.34 4.00 3dakB1 ALA 282 HB3 -0.11 0.04 0.09 -0.04 1.41 1.39 3dakB1 ALA 283 H -0.01 0.07 -0.15 -0.55 8.40 7.76 3dakB1 ALA 283 HA -0.05 0.13 0.34 -0.75 4.34 4.01 3dakB1 ALA 283 HB3 -0.01 0.02 0.02 -0.04 1.41 1.41 3dakB1 GLU 284 H 0.03 0.03 -0.22 -0.55 8.60 7.88 3dakB1 GLU 284 HA 0.05 0.10 0.49 -0.75 4.29 4.17 3dakB1 GLU 284 HB2 0.06 0.03 0.11 -0.04 2.09 2.24 3dakB1 GLU 284 HB3 0.07 0.05 -0.01 -0.04 1.99 2.06 3dakB1 GLU 284 HG2 0.05 0.06 0.03 -0.04 2.34 2.43 3dakB1 GLU 284 HG3 0.04 -0.08 0.03 -0.04 2.34 2.30 3dakB1 LEU 285 H 0.01 0.44 -0.29 -0.55 8.37 7.98 3dakB1 LEU 285 HA 0.18 0.01 0.46 -0.75 4.35 4.25 3dakB1 LEU 285 HB2 -0.12 0.10 0.13 -0.04 1.64 1.71 3dakB1 LEU 285 HB3 -0.07 -0.04 -0.09 -0.04 1.64 1.40 3dakB1 LEU 285 HG 0.04 0.03 -0.09 -0.04 1.64 1.58 3dakB1 LEU 285 HD13 -0.17 -0.01 -0.12 -0.04 0.93 0.58 3dakB1 LEU 285 HD23 0.17 -0.01 -0.01 -0.04 0.89 1.01 3dakB1 LEU 286 H -0.08 0.52 -0.16 -0.55 8.37 8.11 3dakB1 LEU 286 HA -0.28 0.01 0.48 -0.75 4.35 3.81 3dakB1 LEU 286 HB2 -0.06 0.15 0.11 -0.04 1.64 1.80 3dakB1 LEU 286 HB3 -0.05 -0.02 0.03 -0.04 1.64 1.56 3dakB1 LEU 286 HG -0.22 0.05 -0.03 -0.04 1.64 1.40 3dakB1 LEU 286 HD13 -0.08 -0.04 -0.13 -0.04 0.93 0.64 3dakB1 LEU 286 HD23 -0.20 0.00 0.04 -0.04 0.89 0.69 3dakB1 ARG 287 H 0.10 0.29 -0.80 -0.55 8.46 7.49 3dakB1 ARG 287 HA 0.08 0.10 0.50 -0.75 4.34 4.28 3dakB1 ARG 287 HB2 0.08 0.27 0.10 -0.04 1.90 2.30 3dakB1 ARG 287 HB3 0.06 -0.10 0.04 -0.04 1.80 1.76 3dakB1 ARG 287 HG2 0.04 -0.04 -0.00 -0.04 1.67 1.62 3dakB1 ARG 287 HG3 0.03 0.03 -0.08 -0.04 1.67 1.62 3dakB1 ARG 287 HD2 0.04 -0.01 0.03 -0.04 3.22 3.25 3dakB1 ARG 287 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.15 3dakB1 HIS 288 H 0.37 0.45 -0.25 -0.55 8.41 8.44 3dakB1 HIS 288 HA 0.14 0.03 0.36 -0.75 4.63 4.40 3dakB1 HIS 288 HB2 0.26 0.11 0.19 -0.04 3.26 3.78 3dakB1 HIS 288 HB3 0.44 -0.05 0.10 -0.04 3.20 3.65 3dakB1 HIS 288 HD2 0.10 0.09 0.02 -0.04 6.97 7.13 3dakB1 HIS 288 HE1 0.08 0.07 0.12 -0.04 7.75 7.98 3dakB1 LYS 289 H -0.52 0.14 0.18 -0.55 8.42 7.67 3dakB1 LYS 289 HA -0.01 0.15 0.48 -0.75 4.32 4.18 3dakB1 LYS 289 HB2 -0.26 0.04 0.19 -0.04 1.87 1.80 3dakB1 LYS 289 HB3 -0.05 -0.08 0.05 -0.04 1.79 1.66 3dakB1 LYS 289 HG2 -0.00 -0.00 0.03 -0.04 1.46 1.45 3dakB1 LYS 289 HG3 -0.04 0.07 0.07 -0.04 1.46 1.52 3dakB1 LYS 289 HD2 -0.04 0.03 0.03 -0.04 1.69 1.67 3dakB1 LYS 289 HD3 0.01 -0.10 -0.00 -0.04 1.68 1.55 3dakB1 LYS 289 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 3dakB1 LYS 289 HE3 -0.01 0.04 0.01 -0.04 2.99 3.00 3dakB1 PHE 290 H 0.71 0.10 -0.26 -0.55 8.34 8.34 3dakB1 PHE 290 HA 0.02 -0.02 0.23 -0.75 4.62 4.09 3dakB1 PHE 290 HB2 0.09 -0.02 -0.21 -0.04 3.15 2.98 3dakB1 PHE 290 HB3 -0.22 0.08 -0.04 -0.04 3.06 2.84 3dakB1 PHE 290 HD2 -0.84 -0.03 -0.12 -0.04 7.28 6.25 3dakB1 PHE 290 HE2 -0.25 -0.00 -0.09 -0.04 7.38 6.99 3dakB1 PHE 290 HZ -0.36 0.00 -0.01 -0.04 7.32 6.91 3dakB1 PHE 291 H 0.24 0.38 -0.40 -0.55 8.34 8.01 3dakB1 PHE 291 HA -0.16 -0.02 0.41 -0.75 4.62 4.09 3dakB1 PHE 291 HB2 0.12 0.23 -0.00 -0.04 3.15 3.45 3dakB1 PHE 291 HB3 0.06 0.02 0.14 -0.04 3.06 3.24 3dakB1 PHE 291 HD2 0.19 0.13 0.06 -0.04 7.28 7.62 3dakB1 PHE 291 HE2 0.32 -0.04 -0.12 -0.04 7.38 7.51 3dakB1 PHE 291 HZ 0.59 -0.02 -0.15 -0.04 7.32 7.70 3dakB1 GLN 292 H 0.03 0.40 -0.43 -0.55 8.47 7.93 3dakB1 GLN 292 HA 0.02 0.13 0.66 -0.75 4.36 4.41 3dakB1 GLN 292 HB2 -0.01 0.10 0.06 -0.04 2.15 2.26 3dakB1 GLN 292 HB3 -0.01 -0.06 0.07 -0.04 2.02 1.98 3dakB1 GLN 292 HG2 0.03 0.00 0.02 -0.04 2.40 2.41 3dakB1 GLN 292 HG3 0.04 0.10 0.03 -0.04 2.39 2.52 3dakB1 GLN 292 HE21 -0.00 -0.07 0.03 -0.04 6.97 6.88 3dakB1 GLN 292 HE22 0.00 0.11 0.09 -0.04 7.69 7.85 3dakB1 LYS 293 H -0.24 0.46 -0.18 -0.55 8.42 7.90 3dakB1 LYS 293 HA -0.10 0.12 0.54 -0.75 4.32 4.13 3dakB1 LYS 293 HB2 -0.51 0.09 0.05 -0.04 1.87 1.47 3dakB1 LYS 293 HB3 -0.20 -0.13 0.05 -0.04 1.79 1.47 3dakB1 LYS 293 HG2 -0.10 -0.04 -0.02 -0.04 1.46 1.26 3dakB1 LYS 293 HG3 -0.16 0.02 -0.03 -0.04 1.46 1.25 3dakB1 LYS 293 HD2 -0.55 0.16 0.09 -0.04 1.69 1.35 3dakB1 LYS 293 HD3 -0.16 -0.08 -0.03 -0.04 1.68 1.37 3dakB1 LYS 293 HE2 0.05 0.02 -0.04 -0.04 2.99 2.98 3dakB1 LYS 293 HE3 0.20 -0.17 0.01 -0.04 2.99 2.98 3dakB1 ALA 294 H -0.07 0.28 -0.54 -0.55 8.40 7.53 3dakB1 ALA 294 HA -0.04 -0.07 0.39 -0.75 4.34 3.87 3dakB1 ALA 294 HB3 0.05 0.03 -0.05 -0.04 1.41 1.41 3dakB1 LYS 295 H -0.02 0.10 0.18 -0.55 8.42 8.12 3dakB1 LYS 295 HA -0.01 0.26 0.70 -0.75 4.32 4.52 3dakB1 LYS 295 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.87 3dakB1 LYS 295 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 3dakB1 LYS 295 HG2 -0.02 0.07 -0.03 -0.04 1.46 1.44 3dakB1 LYS 295 HG3 -0.03 0.06 -0.11 -0.04 1.46 1.34 3dakB1 LYS 295 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 3dakB1 LYS 295 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.62 3dakB1 LYS 295 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.91 3dakB1 LYS 295 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93