============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 11 0.840 17.569 13.917 33.302 -99.200 -91.000 PHE 34 1.000 28.337 16.082 28.044 -99.200 -91.000 PHE 47 1.000 27.788 11.275 26.534 -99.200 -91.000 HIS 55 0.900 31.184 13.133 24.322 -99.200 -91.000 PHE 63 1.000 19.447 23.924 24.862 -99.200 -91.000 PHE 79 1.000 29.780 23.043 32.023 -99.200 -91.000 PHE 82 1.000 35.495 22.326 26.949 -99.200 -91.000 TYR 89 0.840 23.260 33.679 37.712 -99.200 -91.000 HIS 92 0.900 16.112 39.422 38.067 -99.200 -91.000 HIS 98 0.900 26.163 34.140 34.171 -99.200 -91.000 TRP 119 1.040 8.968 32.107 34.245 -99.200 -91.000 TRP6 119 1.020 7.777 33.497 35.745 -99.200 -91.000 PHE 124 1.000 6.977 38.153 33.634 -99.200 -91.000 TYR 130 0.840 10.521 44.947 22.121 -99.200 -91.000 HIS 138 0.900 8.581 54.242 31.612 -99.200 -91.000 HIS 141 0.900 4.443 49.408 39.852 -99.200 -91.000 PHE 143 1.000 2.277 43.669 41.101 -99.200 -91.000 TRP 144 1.040 8.315 37.794 39.657 -99.200 -91.000 TRP6 144 1.020 9.423 39.148 41.238 -99.200 -91.000 HIS 152 0.900 13.033 32.795 45.332 -99.200 -91.000 TYR 168 0.840 3.916 26.467 47.084 -99.200 -91.000 HIS 193 0.900 5.720 39.956 43.986 -99.200 -91.000 PHE 198 1.000 3.885 25.339 52.781 -99.200 -91.000 HIS 206 0.900 11.890 22.115 62.773 -99.200 -91.000 TYR 219 0.840 18.541 32.987 44.914 -99.200 -91.000 PHE 220 1.000 14.265 32.356 50.612 -99.200 -91.000 TYR 223 0.840 11.869 39.372 48.225 -99.200 -91.000 PHE 229 1.000 11.284 24.398 60.049 -99.200 -91.000 PHE 235 1.000 7.775 19.039 50.337 -99.200 -91.000 HIS 239 0.900 3.223 21.940 49.922 -99.200 -91.000 HIS 244 0.900 5.878 31.555 39.964 -99.200 -91.000 HIS 247 0.900 -1.132 39.702 35.791 -99.200 -91.000 PHE 257 1.000 -5.502 62.478 24.457 -99.200 -91.000 HIS 259 0.900 -1.498 55.923 25.105 -99.200 -91.000 TYR 263 0.840 4.637 38.951 28.171 -99.200 -91.000 PHE 273 1.000 6.740 30.315 28.689 -99.200 -91.000 PHE 281 1.000 16.017 34.123 24.041 -99.200 -91.000 HIS 286 0.900 24.021 26.239 14.863 -99.200 -91.000 PHE 297 1.000 26.287 38.389 21.803 -99.200 -91.000 TYR 305 0.840 16.073 37.556 11.939 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dapB1 MET 1 HA 0.02 -0.05 0.22 -0.75 4.52 3.96 1dapB1 THR 2 H 0.03 0.04 0.04 -0.55 8.28 7.84 1dapB1 THR 2 HA 0.06 0.03 0.27 -0.75 4.39 3.99 1dapB1 ASN 3 H 0.02 0.11 0.06 -0.55 8.53 8.17 1dapB1 ASN 3 HA 0.01 0.13 0.48 -0.75 4.76 4.63 1dapB1 ASN 3 HB2 0.01 -0.04 0.09 -0.04 2.88 2.90 1dapB1 ASN 3 HB3 0.01 -0.00 -0.07 -0.04 2.79 2.69 1dapB1 ASN 3 HD21 0.02 0.30 0.11 -0.04 7.03 7.42 1dapB1 ASN 3 HD22 0.02 -0.08 0.01 -0.04 7.74 7.65 1dapB1 ILE 4 H -0.02 0.51 0.38 -0.55 8.25 8.57 1dapB1 ILE 4 HA -0.21 0.02 0.49 -0.75 4.18 3.72 1dapB1 ILE 4 HB -0.04 0.02 0.25 -0.04 1.89 2.08 1dapB1 ILE 4 HG12 -0.33 -0.01 0.09 -0.04 1.49 1.19 1dapB1 ILE 4 HG13 -0.00 0.14 0.25 -0.04 1.21 1.55 1dapB1 ILE 4 HG23 -0.21 -0.03 -0.18 -0.04 0.93 0.46 1dapB1 ILE 4 HD13 0.07 -0.01 0.03 -0.04 0.88 0.93 1dapB1 ARG 5 H -0.13 0.15 0.26 -0.55 8.46 8.18 1dapB1 ARG 5 HA -0.00 0.27 1.02 -0.75 4.34 4.88 1dapB1 ARG 5 HB2 -0.02 -0.10 0.11 -0.04 1.90 1.85 1dapB1 ARG 5 HB3 0.01 0.12 0.10 -0.04 1.80 1.99 1dapB1 ARG 5 HG2 0.01 -0.01 0.00 -0.04 1.67 1.63 1dapB1 ARG 5 HG3 -0.02 0.08 -0.06 -0.04 1.67 1.64 1dapB1 ARG 5 HD2 0.01 0.04 0.01 -0.04 3.22 3.25 1dapB1 ARG 5 HD3 0.01 -0.01 0.00 -0.04 3.22 3.17 1dapB1 VAL 6 H 0.04 0.62 0.49 -0.55 8.24 8.84 1dapB1 VAL 6 HA -0.01 0.34 0.87 -0.75 4.13 4.57 1dapB1 VAL 6 HB 0.09 0.10 -0.01 -0.04 2.12 2.26 1dapB1 VAL 6 HG13 0.24 -0.05 -0.25 -0.04 0.97 0.86 1dapB1 VAL 6 HG23 0.08 0.01 -0.20 -0.04 0.95 0.80 1dapB1 ALA 7 H 0.04 0.58 0.43 -0.55 8.40 8.91 1dapB1 ALA 7 HA 0.15 0.14 0.86 -0.75 4.34 4.75 1dapB1 ALA 7 HB3 0.24 0.02 -0.10 -0.04 1.41 1.53 1dapB1 ILE 8 H 0.17 0.49 0.33 -0.55 8.25 8.69 1dapB1 ILE 8 HA 0.22 0.18 0.98 -0.75 4.18 4.81 1dapB1 ILE 8 HB 0.14 -0.01 0.14 -0.04 1.89 2.12 1dapB1 ILE 8 HG12 0.17 0.00 -0.03 -0.04 1.49 1.60 1dapB1 ILE 8 HG13 0.19 -0.02 -0.11 -0.04 1.21 1.22 1dapB1 ILE 8 HG23 0.16 -0.03 -0.14 -0.04 0.93 0.89 1dapB1 ILE 8 HD13 0.10 0.04 -0.08 -0.04 0.88 0.90 1dapB1 VAL 9 H 0.08 0.61 0.31 -0.55 8.24 8.69 1dapB1 VAL 9 HA 0.09 0.27 0.96 -0.75 4.13 4.70 1dapB1 VAL 9 HB -0.24 -0.10 0.14 -0.04 2.12 1.88 1dapB1 VAL 9 HG13 -0.51 -0.02 -0.07 -0.04 0.97 0.33 1dapB1 VAL 9 HG23 -0.28 0.04 -0.29 -0.04 0.95 0.38 1dapB1 GLY 10 H 0.10 0.44 0.09 -0.55 8.43 8.51 1dapB1 GLY 10 HA2 0.08 -0.07 0.34 -0.51 4.01 3.85 1dapB1 GLY 10 HA3 0.05 0.09 0.48 -0.51 4.01 4.12 1dapB1 TYR 11 H 0.16 0.13 -0.00 -0.55 8.29 8.03 1dapB1 TYR 11 HA 0.01 0.29 1.18 -0.75 4.56 5.29 1dapB1 TYR 11 HB2 0.01 0.00 -0.10 -0.04 3.06 2.93 1dapB1 TYR 11 HB3 0.01 -0.03 0.16 -0.04 2.98 3.08 1dapB1 TYR 11 HD2 -0.00 -0.00 -0.06 -0.04 7.15 7.04 1dapB1 TYR 11 HE2 -0.01 0.04 -0.12 -0.04 6.85 6.71 1dapB1 GLY 12 H -0.03 0.11 -0.28 -0.55 8.43 7.68 1dapB1 GLY 12 HA2 -0.07 0.29 0.80 -0.51 4.01 4.52 1dapB1 GLY 12 HA3 -0.03 -0.00 0.35 -0.51 4.01 3.81 1dapB1 ASN 13 H -0.05 0.19 0.14 -0.55 8.53 8.26 1dapB1 ASN 13 HA -0.09 0.16 0.44 -0.75 4.76 4.51 1dapB1 ASN 13 HB2 -0.01 -0.08 0.17 -0.04 2.88 2.92 1dapB1 ASN 13 HB3 -0.01 0.02 0.03 -0.04 2.79 2.79 1dapB1 ASN 13 HD21 0.01 0.12 0.06 -0.04 7.03 7.18 1dapB1 ASN 13 HD22 0.00 -0.07 0.09 -0.04 7.74 7.73 1dapB1 LEU 14 H -0.02 0.10 -0.08 -0.55 8.37 7.82 1dapB1 LEU 14 HA -0.01 0.09 0.45 -0.75 4.35 4.12 1dapB1 LEU 14 HB2 0.01 -0.05 0.08 -0.04 1.64 1.64 1dapB1 LEU 14 HB3 0.00 0.05 0.05 -0.04 1.64 1.71 1dapB1 LEU 14 HG -0.00 0.06 -0.23 -0.04 1.64 1.43 1dapB1 LEU 14 HD13 0.02 0.00 -0.05 -0.04 0.93 0.86 1dapB1 LEU 14 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 1dapB1 GLY 15 H -0.05 -0.02 -0.24 -0.55 8.43 7.58 1dapB1 GLY 15 HA2 0.02 0.06 0.35 -0.51 4.01 3.93 1dapB1 GLY 15 HA3 0.01 0.20 0.36 -0.51 4.01 4.08 1dapB1 ARG 16 H -0.26 0.47 -0.38 -0.55 8.46 7.74 1dapB1 ARG 16 HA -0.17 0.05 0.26 -0.75 4.34 3.71 1dapB1 ARG 16 HB2 -0.15 0.03 -0.00 -0.04 1.90 1.73 1dapB1 ARG 16 HB3 -0.19 -0.01 0.02 -0.04 1.80 1.59 1dapB1 ARG 16 HG2 -1.10 -0.05 -0.14 -0.04 1.67 0.34 1dapB1 ARG 16 HG3 -0.36 0.38 -0.09 -0.04 1.67 1.56 1dapB1 ARG 16 HD2 -0.27 -0.00 -0.11 -0.04 3.22 2.79 1dapB1 ARG 16 HD3 -0.16 -0.06 -0.09 -0.04 3.22 2.87 1dapB1 SER 17 H -0.07 0.41 -0.17 -0.55 8.46 8.08 1dapB1 SER 17 HA -0.03 0.00 0.38 -0.75 4.49 4.08 1dapB1 SER 17 HB2 -0.03 0.11 0.14 -0.04 3.95 4.13 1dapB1 SER 17 HB3 -0.03 -0.02 -0.06 -0.04 3.93 3.78 1dapB1 VAL 18 H -0.06 0.54 -0.18 -0.55 8.24 8.00 1dapB1 VAL 18 HA -0.12 0.03 0.02 -0.75 4.13 3.30 1dapB1 VAL 18 HB -0.33 0.02 0.02 -0.04 2.12 1.78 1dapB1 VAL 18 HG13 -0.11 -0.01 -0.05 -0.04 0.97 0.76 1dapB1 VAL 18 HG23 -0.15 0.01 -0.13 -0.04 0.95 0.64 1dapB1 GLU 19 H 0.01 0.38 -0.33 -0.55 8.60 8.11 1dapB1 GLU 19 HA 0.03 0.02 0.24 -0.75 4.29 3.83 1dapB1 GLU 19 HB2 0.17 0.01 0.07 -0.04 2.09 2.30 1dapB1 GLU 19 HB3 0.08 0.09 0.16 -0.04 1.99 2.29 1dapB1 GLU 19 HG2 0.05 0.03 -0.27 -0.04 2.34 2.11 1dapB1 GLU 19 HG3 0.06 -0.01 -0.04 -0.04 2.34 2.32 1dapB1 LYS 20 H 0.01 0.47 0.04 -0.55 8.42 8.38 1dapB1 LYS 20 HA 0.01 -0.01 0.48 -0.75 4.32 4.04 1dapB1 LYS 20 HB2 -0.01 0.13 0.19 -0.04 1.87 2.14 1dapB1 LYS 20 HB3 -0.02 0.06 0.12 -0.04 1.79 1.91 1dapB1 LYS 20 HG2 -0.00 -0.00 0.03 -0.04 1.46 1.44 1dapB1 LYS 20 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.42 1dapB1 LYS 20 HD2 -0.01 0.03 -0.05 -0.04 1.69 1.62 1dapB1 LYS 20 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 1dapB1 LYS 20 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 1dapB1 LYS 20 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1dapB1 LEU 21 H -0.03 0.56 -0.21 -0.55 8.37 8.13 1dapB1 LEU 21 HA -0.02 0.00 0.38 -0.75 4.35 3.96 1dapB1 LEU 21 HB2 -0.07 0.06 -0.05 -0.04 1.64 1.54 1dapB1 LEU 21 HB3 -0.05 -0.03 0.02 -0.04 1.64 1.54 1dapB1 LEU 21 HG -0.03 0.05 0.03 -0.04 1.64 1.65 1dapB1 LEU 21 HD13 -0.05 -0.07 -0.03 -0.04 0.93 0.74 1dapB1 LEU 21 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.79 1dapB1 ILE 22 H -0.03 0.52 -0.19 -0.55 8.25 7.99 1dapB1 ILE 22 HA -0.02 0.03 0.53 -0.75 4.18 3.97 1dapB1 ILE 22 HB 0.01 0.10 0.12 -0.04 1.89 2.08 1dapB1 ILE 22 HG12 -0.05 -0.04 -0.06 -0.04 1.49 1.30 1dapB1 ILE 22 HG13 -0.09 0.27 0.01 -0.04 1.21 1.35 1dapB1 ILE 22 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 1dapB1 ILE 22 HD13 0.08 -0.03 -0.13 -0.04 0.88 0.75 1dapB1 ALA 23 H -0.00 0.35 -0.24 -0.55 8.40 7.97 1dapB1 ALA 23 HA 0.01 0.06 0.36 -0.75 4.34 4.01 1dapB1 ALA 23 HB3 0.00 0.00 0.12 -0.04 1.41 1.49 1dapB1 LYS 24 H -0.01 0.15 -0.25 -0.55 8.42 7.76 1dapB1 LYS 24 HA 0.00 0.02 0.45 -0.75 4.32 4.04 1dapB1 LYS 24 HB2 -0.01 0.10 0.14 -0.04 1.87 2.06 1dapB1 LYS 24 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.77 1dapB1 LYS 24 HG2 0.00 -0.01 0.07 -0.04 1.46 1.49 1dapB1 LYS 24 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.41 1dapB1 LYS 24 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 1dapB1 LYS 24 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 1dapB1 LYS 24 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1dapB1 LYS 24 HE3 0.00 0.02 0.00 -0.04 2.99 2.98 1dapB1 GLN 25 H 0.00 0.53 -0.51 -0.55 8.47 7.95 1dapB1 GLN 25 HA 0.01 0.12 0.73 -0.75 4.36 4.46 1dapB1 GLN 25 HB2 0.02 0.04 0.05 -0.04 2.15 2.21 1dapB1 GLN 25 HB3 0.02 -0.10 -0.04 -0.04 2.02 1.86 1dapB1 GLN 25 HG2 -0.00 0.16 0.06 -0.04 2.40 2.57 1dapB1 GLN 25 HG3 0.01 -0.08 -0.02 -0.04 2.39 2.26 1dapB1 GLN 25 HE21 -0.03 -0.07 -0.08 -0.04 6.97 6.76 1dapB1 GLN 25 HE22 -0.03 0.17 -0.10 -0.04 7.69 7.69 1dapB1 PRO 26 HA 0.01 0.15 0.30 -0.51 4.44 4.40 1dapB1 PRO 26 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 1dapB1 PRO 26 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 1dapB1 PRO 26 HG2 0.02 0.04 0.02 -0.04 2.03 2.07 1dapB1 PRO 26 HG3 0.01 -0.00 0.07 -0.04 2.03 2.07 1dapB1 PRO 26 HD2 0.01 0.05 0.21 -0.04 3.68 3.92 1dapB1 PRO 26 HD3 0.01 0.20 0.28 -0.04 3.65 4.10 1dapB1 ASP 27 H 0.02 0.08 -0.26 -0.55 8.40 7.69 1dapB1 ASP 27 HA 0.02 0.28 1.13 -0.75 4.63 5.30 1dapB1 ASP 27 HB2 0.03 -0.01 0.24 -0.04 2.71 2.93 1dapB1 ASP 27 HB3 0.03 0.04 -0.08 -0.04 2.70 2.65 1dapB1 MET 28 H 0.02 0.36 -0.09 -0.55 8.47 8.22 1dapB1 MET 28 HA 0.02 0.32 0.91 -0.75 4.52 5.01 1dapB1 MET 28 HB2 0.04 0.02 0.00 -0.04 2.15 2.17 1dapB1 MET 28 HB3 0.07 -0.02 -0.08 -0.04 2.03 1.96 1dapB1 MET 28 HG2 0.05 0.07 -0.05 -0.04 2.63 2.65 1dapB1 MET 28 HG3 0.04 -0.11 -0.47 -0.04 2.56 1.98 1dapB1 MET 28 HE3 0.13 0.03 -0.11 -0.04 2.10 2.12 1dapB1 ASP 29 H 0.02 0.76 0.23 -0.55 8.40 8.87 1dapB1 ASP 29 HA 0.02 0.13 0.80 -0.75 4.63 4.83 1dapB1 ASP 29 HB2 0.01 0.05 0.05 -0.04 2.71 2.79 1dapB1 ASP 29 HB3 0.02 0.01 -0.05 -0.04 2.70 2.64 1dapB1 LEU 30 H 0.03 0.17 0.06 -0.55 8.37 8.09 1dapB1 LEU 30 HA 0.08 0.14 0.67 -0.75 4.35 4.49 1dapB1 LEU 30 HB2 0.04 0.01 0.09 -0.04 1.64 1.74 1dapB1 LEU 30 HB3 0.03 -0.01 0.17 -0.04 1.64 1.79 1dapB1 LEU 30 HG 0.06 -0.01 -0.03 -0.04 1.64 1.63 1dapB1 LEU 30 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1dapB1 LEU 30 HD23 0.09 -0.07 -0.02 -0.04 0.89 0.85 1dapB1 VAL 31 H 0.07 0.87 0.47 -0.55 8.24 9.09 1dapB1 VAL 31 HA 0.04 0.16 0.69 -0.75 4.13 4.27 1dapB1 VAL 31 HB 0.05 -0.03 0.10 -0.04 2.12 2.21 1dapB1 VAL 31 HG13 0.04 0.04 0.03 -0.04 0.97 1.04 1dapB1 VAL 31 HG23 0.06 0.01 -0.17 -0.04 0.95 0.81 1dapB1 GLY 32 H 0.07 0.19 0.15 -0.55 8.43 8.29 1dapB1 GLY 32 HA2 -0.05 0.13 0.39 -0.51 4.01 3.97 1dapB1 GLY 32 HA3 0.15 0.06 0.28 -0.51 4.01 3.99 1dapB1 ILE 33 H -0.29 0.53 0.20 -0.55 8.25 8.14 1dapB1 ILE 33 HA 0.02 0.18 0.92 -0.75 4.18 4.55 1dapB1 ILE 33 HB -0.28 0.05 0.02 -0.04 1.89 1.64 1dapB1 ILE 33 HG12 -0.01 0.00 -0.10 -0.04 1.49 1.34 1dapB1 ILE 33 HG13 -0.11 -0.01 -0.56 -0.04 1.21 0.49 1dapB1 ILE 33 HG23 -0.14 -0.04 -0.38 -0.04 0.93 0.34 1dapB1 ILE 33 HD13 -0.35 -0.01 -0.18 -0.04 0.88 0.30 1dapB1 PHE 34 H 0.21 0.74 0.27 -0.55 8.34 9.00 1dapB1 PHE 34 HA 0.10 0.27 0.77 -0.75 4.62 5.01 1dapB1 PHE 34 HB2 -0.01 0.02 0.14 -0.04 3.15 3.27 1dapB1 PHE 34 HB3 0.06 -0.10 -0.03 -0.04 3.06 2.95 1dapB1 PHE 34 HD2 0.06 0.08 -0.38 -0.04 7.28 7.00 1dapB1 PHE 34 HE2 -0.11 0.02 -0.32 -0.04 7.38 6.94 1dapB1 PHE 34 HZ -0.57 0.07 -0.22 -0.04 7.32 6.56 1dapB1 SER 35 H 0.10 0.89 0.37 -0.55 8.46 9.27 1dapB1 SER 35 HA 0.10 -0.00 0.76 -0.75 4.49 4.59 1dapB1 SER 35 HB2 0.00 0.04 -0.17 -0.04 3.95 3.78 1dapB1 SER 35 HB3 -0.01 0.26 -0.02 -0.04 3.93 4.12 1dapB1 ARG 36 H 0.08 0.09 0.13 -0.55 8.46 8.20 1dapB1 ARG 36 HA 0.07 0.09 0.57 -0.75 4.34 4.31 1dapB1 ARG 36 HB2 0.06 -0.05 0.05 -0.04 1.90 1.92 1dapB1 ARG 36 HB3 0.05 0.07 0.06 -0.04 1.80 1.94 1dapB1 ARG 36 HG2 0.07 0.06 0.02 -0.04 1.67 1.78 1dapB1 ARG 36 HG3 0.09 -0.09 -0.02 -0.04 1.67 1.62 1dapB1 ARG 36 HD2 0.05 0.05 0.00 -0.04 3.22 3.29 1dapB1 ARG 36 HD3 0.07 0.04 -0.01 -0.04 3.22 3.27 1dapB1 ARG 37 H 0.04 -0.04 -0.30 -0.55 8.46 7.61 1dapB1 ARG 37 HA 0.02 0.20 0.80 -0.75 4.34 4.60 1dapB1 ARG 37 HB2 0.04 -0.05 -0.00 -0.04 1.90 1.84 1dapB1 ARG 37 HB3 0.02 0.03 0.01 -0.04 1.80 1.82 1dapB1 ARG 37 HG2 0.03 0.07 0.02 -0.04 1.67 1.74 1dapB1 ARG 37 HG3 0.04 -0.09 -0.22 -0.04 1.67 1.36 1dapB1 ARG 37 HD2 0.04 0.07 0.00 -0.04 3.22 3.29 1dapB1 ARG 37 HD3 0.04 0.03 -0.02 -0.04 3.22 3.23 1dapB1 ALA 38 H 0.00 0.11 0.11 -0.55 8.40 8.09 1dapB1 ALA 38 HA -0.02 0.18 0.68 -0.75 4.34 4.43 1dapB1 ALA 38 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 1dapB1 THR 39 H -0.01 0.04 0.02 -0.55 8.28 7.77 1dapB1 THR 39 HA -0.05 0.32 1.28 -0.75 4.39 5.19 1dapB1 THR 39 HB -0.03 0.10 -0.01 -0.04 4.32 4.34 1dapB1 THR 39 HG23 -0.01 -0.02 -0.00 -0.04 1.22 1.14 1dapB1 LEU 40 H -0.08 0.35 0.11 -0.55 8.37 8.20 1dapB1 LEU 40 HA 0.01 0.00 0.71 -0.75 4.35 4.31 1dapB1 LEU 40 HB2 -0.19 0.07 -0.05 -0.04 1.64 1.42 1dapB1 LEU 40 HB3 -0.28 0.04 -0.22 -0.04 1.64 1.15 1dapB1 LEU 40 HG -0.24 0.02 -0.09 -0.04 1.64 1.30 1dapB1 LEU 40 HD13 0.05 -0.06 -0.28 -0.04 0.93 0.61 1dapB1 LEU 40 HD23 -0.18 -0.01 -0.21 -0.04 0.89 0.45 1dapB1 ASP 41 H 0.06 0.14 0.07 -0.55 8.40 8.13 1dapB1 ASP 41 HA -0.01 0.21 0.84 -0.75 4.63 4.92 1dapB1 ASP 41 HB2 0.05 -0.04 0.17 -0.04 2.71 2.85 1dapB1 ASP 41 HB3 0.04 0.01 0.19 -0.04 2.70 2.89 1dapB1 THR 42 H -0.06 0.63 0.17 -0.55 8.28 8.47 1dapB1 THR 42 HA -0.00 0.09 0.57 -0.75 4.39 4.30 1dapB1 THR 42 HB 0.02 0.10 -0.15 -0.04 4.32 4.25 1dapB1 THR 42 HG23 -0.29 0.01 -0.35 -0.04 1.22 0.54 1dapB1 LYS 43 H -0.03 0.13 0.12 -0.55 8.42 8.08 1dapB1 LYS 43 HA -0.06 0.17 0.70 -0.75 4.32 4.38 1dapB1 LYS 43 HB2 -0.03 -0.01 0.03 -0.04 1.87 1.82 1dapB1 LYS 43 HB3 -0.04 0.04 0.09 -0.04 1.79 1.85 1dapB1 LYS 43 HG2 -0.03 0.03 -0.07 -0.04 1.46 1.36 1dapB1 LYS 43 HG3 -0.02 -0.04 -0.04 -0.04 1.46 1.32 1dapB1 LYS 43 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 1dapB1 LYS 43 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 1dapB1 LYS 43 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 1dapB1 LYS 43 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1dapB1 THR 44 H -0.09 -0.13 -0.17 -0.55 8.28 7.35 1dapB1 THR 44 HA -0.08 0.16 0.49 -0.75 4.39 4.21 1dapB1 THR 44 HB -0.16 -0.04 -0.17 -0.04 4.32 3.91 1dapB1 THR 44 HG23 -0.06 0.04 -0.08 -0.04 1.22 1.08 1dapB1 PRO 45 HA -0.29 0.06 0.53 -0.51 4.44 4.23 1dapB1 PRO 45 HB2 -0.53 -0.03 0.02 -0.04 2.28 1.71 1dapB1 PRO 45 HB3 -0.31 0.02 0.11 -0.04 2.02 1.80 1dapB1 PRO 45 HG2 -0.05 0.30 0.18 -0.04 2.03 2.42 1dapB1 PRO 45 HG3 -0.07 0.02 0.12 -0.04 2.03 2.05 1dapB1 PRO 45 HD2 -0.08 0.08 0.20 -0.04 3.68 3.83 1dapB1 PRO 45 HD3 -0.09 0.23 0.17 -0.04 3.65 3.92 1dapB1 VAL 46 H -0.46 0.16 0.20 -0.55 8.24 7.59 1dapB1 VAL 46 HA -0.56 0.19 1.12 -0.75 4.13 4.12 1dapB1 VAL 46 HB -0.32 -0.07 -0.01 -0.04 2.12 1.68 1dapB1 VAL 46 HG13 -0.25 0.03 -0.05 -0.04 0.97 0.66 1dapB1 VAL 46 HG23 -0.18 -0.02 -0.11 -0.04 0.95 0.60 1dapB1 PHE 47 H -0.35 0.97 0.45 -0.55 8.34 8.87 1dapB1 PHE 47 HA -0.14 0.18 0.91 -0.75 4.62 4.81 1dapB1 PHE 47 HB2 -1.23 -0.03 -0.19 -0.04 3.15 1.65 1dapB1 PHE 47 HB3 -0.20 -0.02 -0.07 -0.04 3.06 2.73 1dapB1 PHE 47 HD2 -0.69 -0.06 -0.15 -0.04 7.28 6.34 1dapB1 PHE 47 HE2 -0.23 0.04 -0.13 -0.04 7.38 7.01 1dapB1 PHE 47 HZ -0.19 0.07 -0.08 -0.04 7.32 7.07 1dapB1 ASP 48 H 0.22 0.20 0.16 -0.55 8.40 8.44 1dapB1 ASP 48 HA 0.12 0.25 0.54 -0.75 4.63 4.78 1dapB1 ASP 48 HB2 0.11 0.11 0.13 -0.04 2.71 3.02 1dapB1 ASP 48 HB3 0.15 -0.05 0.14 -0.04 2.70 2.90 1dapB1 VAL 49 H 0.18 0.40 0.19 -0.55 8.24 8.46 1dapB1 VAL 49 HA 0.31 0.09 0.36 -0.75 4.13 4.14 1dapB1 VAL 49 HB 0.19 -0.07 -0.19 -0.04 2.12 2.02 1dapB1 VAL 49 HG13 0.14 0.03 -0.15 -0.04 0.97 0.94 1dapB1 VAL 49 HG23 0.26 0.01 -0.06 -0.04 0.95 1.13 1dapB1 ALA 50 H 0.13 0.05 -0.47 -0.55 8.40 7.56 1dapB1 ALA 50 HA 0.05 0.17 0.50 -0.75 4.34 4.30 1dapB1 ALA 50 HB3 0.05 0.01 0.01 -0.04 1.41 1.45 1dapB1 ASP 51 H 0.18 0.55 -0.37 -0.55 8.40 8.21 1dapB1 ASP 51 HA 0.02 0.24 0.96 -0.75 4.63 5.09 1dapB1 ASP 51 HB2 0.25 0.09 0.13 -0.04 2.71 3.13 1dapB1 ASP 51 HB3 0.15 0.00 0.15 -0.04 2.70 2.96 1dapB1 VAL 52 H -0.08 0.28 -0.38 -0.55 8.24 7.51 1dapB1 VAL 52 HA -0.47 0.04 0.09 -0.75 4.13 3.03 1dapB1 VAL 52 HB -0.59 0.04 -0.43 -0.04 2.12 1.10 1dapB1 VAL 52 HG13 -0.56 0.01 -0.17 -0.04 0.97 0.20 1dapB1 VAL 52 HG23 -0.03 -0.03 -0.04 -0.04 0.95 0.81 1dapB1 ASP 53 H -0.62 0.11 -0.19 -0.55 8.40 7.15 1dapB1 ASP 53 HA -0.86 0.10 0.38 -0.75 4.63 3.49 1dapB1 ASP 53 HB2 -0.24 0.04 -0.05 -0.04 2.71 2.43 1dapB1 ASP 53 HB3 -0.16 -0.05 -0.15 -0.04 2.70 2.29 1dapB1 LYS 54 H -0.16 0.59 -0.21 -0.55 8.42 8.08 1dapB1 LYS 54 HA -0.18 0.13 0.45 -0.75 4.32 3.97 1dapB1 HIS 55 H -0.10 0.62 -0.27 -0.55 8.41 8.11 1dapB1 HIS 55 HA -0.07 0.18 0.87 -0.75 4.63 4.85 1dapB1 HIS 55 HB2 0.00 0.04 -0.02 -0.04 3.26 3.24 1dapB1 HIS 55 HB3 -0.01 -0.02 0.00 -0.04 3.20 3.13 1dapB1 HIS 55 HD2 -0.03 0.05 -0.23 -0.04 6.97 6.72 1dapB1 HIS 55 HE1 -0.27 0.00 -0.07 -0.04 7.75 7.37 1dapB1 ALA 56 H -0.09 0.29 -0.12 -0.55 8.40 7.93 1dapB1 ALA 56 HA 0.04 0.06 0.24 -0.75 4.34 3.94 1dapB1 ALA 56 HB3 0.08 0.03 0.13 -0.04 1.41 1.61 1dapB1 ASP 57 H -0.00 0.01 -0.49 -0.55 8.40 7.37 1dapB1 ASP 57 HA 0.03 0.25 0.77 -0.75 4.63 4.92 1dapB1 ASP 57 HB2 -0.01 -0.05 0.02 -0.04 2.71 2.64 1dapB1 ASP 57 HB3 0.00 -0.01 -0.01 -0.04 2.70 2.64 1dapB1 ASP 58 H 0.04 0.68 -0.21 -0.55 8.40 8.36 1dapB1 ASP 58 HA 0.03 0.29 1.13 -0.75 4.63 5.32 1dapB1 ASP 58 HB2 0.04 -0.05 0.18 -0.04 2.71 2.84 1dapB1 ASP 58 HB3 0.03 -0.01 -0.09 -0.04 2.70 2.59 1dapB1 VAL 59 H 0.04 0.43 -0.11 -0.55 8.24 8.05 1dapB1 VAL 59 HA 0.02 0.10 0.74 -0.75 4.13 4.23 1dapB1 VAL 59 HB 0.03 -0.07 -0.06 -0.04 2.12 1.98 1dapB1 VAL 59 HG13 0.10 0.02 -0.31 -0.04 0.97 0.74 1dapB1 VAL 59 HG23 0.03 0.01 -0.26 -0.04 0.95 0.68 1dapB1 ASP 60 H -0.04 0.98 0.44 -0.55 8.40 9.22 1dapB1 ASP 60 HA 0.01 0.19 0.88 -0.75 4.63 4.96 1dapB1 ASP 60 HB2 -0.24 -0.03 0.21 -0.04 2.71 2.62 1dapB1 ASP 60 HB3 -0.20 -0.00 0.17 -0.04 2.70 2.63 1dapB1 VAL 61 H -0.08 0.37 0.31 -0.55 8.24 8.30 1dapB1 VAL 61 HA -0.08 0.26 0.65 -0.75 4.13 4.19 1dapB1 VAL 61 HB -0.09 0.06 0.06 -0.04 2.12 2.11 1dapB1 VAL 61 HG13 -0.09 0.02 -0.35 -0.04 0.97 0.52 1dapB1 VAL 61 HG23 -0.46 -0.03 -0.30 -0.04 0.95 0.12 1dapB1 LEU 62 H -0.15 0.75 0.21 -0.55 8.37 8.64 1dapB1 LEU 62 HA -0.10 0.15 0.75 -0.75 4.35 4.40 1dapB1 LEU 62 HB2 -0.05 0.27 0.08 -0.04 1.64 1.90 1dapB1 LEU 62 HB3 -0.10 -0.16 -0.15 -0.04 1.64 1.20 1dapB1 LEU 62 HG -0.16 -0.11 -0.19 -0.04 1.64 1.13 1dapB1 LEU 62 HD13 -0.03 0.00 -0.22 -0.04 0.93 0.64 1dapB1 LEU 62 HD23 0.04 0.02 -0.20 -0.04 0.89 0.71 1dapB1 PHE 63 H 0.05 0.84 0.44 -0.55 8.34 9.12 1dapB1 PHE 63 HA 0.02 0.16 0.88 -0.75 4.62 4.93 1dapB1 PHE 63 HB2 0.03 -0.05 0.20 -0.04 3.15 3.29 1dapB1 PHE 63 HB3 0.03 -0.05 -0.07 -0.04 3.06 2.92 1dapB1 PHE 63 HD2 0.04 -0.00 -0.13 -0.04 7.28 7.15 1dapB1 PHE 63 HE2 0.04 0.09 -0.18 -0.04 7.38 7.29 1dapB1 PHE 63 HZ 0.03 0.08 -0.10 -0.04 7.32 7.29 1dapB1 LEU 64 H 0.11 0.65 0.30 -0.55 8.37 8.88 1dapB1 LEU 64 HA -0.06 0.08 0.62 -0.75 4.35 4.24 1dapB1 LEU 64 HB2 0.05 -0.07 0.17 -0.04 1.64 1.74 1dapB1 LEU 64 HB3 -0.02 -0.09 0.03 -0.04 1.64 1.52 1dapB1 LEU 64 HG 0.01 0.05 -0.04 -0.04 1.64 1.63 1dapB1 LEU 64 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.91 1dapB1 LEU 64 HD23 -0.26 0.01 -0.24 -0.04 0.89 0.36 1dapB1 CYS 65 H 0.02 0.93 0.47 -0.55 8.50 9.38 1dapB1 CYS 65 HA 0.04 0.18 1.00 -0.75 4.58 5.05 1dapB1 CYS 65 HB2 0.05 0.21 0.16 -0.04 2.97 3.35 1dapB1 CYS 65 HB3 0.03 -0.26 0.10 -0.04 2.97 2.79 1dapB1 MET 66 H 0.02 0.09 -0.11 -0.55 8.47 7.92 1dapB1 MET 66 HA 0.03 0.09 0.69 -0.75 4.52 4.57 1dapB1 MET 66 HB2 0.04 -0.09 0.15 -0.04 2.15 2.21 1dapB1 MET 66 HB3 0.04 0.01 0.02 -0.04 2.03 2.05 1dapB1 MET 66 HG2 0.03 -0.01 -0.13 -0.04 2.63 2.49 1dapB1 MET 66 HG3 0.07 0.06 -0.13 -0.04 2.56 2.52 1dapB1 MET 66 HE3 -0.01 0.03 -0.10 -0.04 2.10 1.98 1dapB1 GLY 67 H 0.02 0.12 0.15 -0.55 8.43 8.17 1dapB1 GLY 67 HA2 0.00 0.09 0.51 -0.51 4.01 4.10 1dapB1 GLY 67 HA3 -0.01 0.07 0.36 -0.51 4.01 3.92 1dapB1 SER 68 H 0.01 0.15 0.20 -0.55 8.46 8.27 1dapB1 SER 68 HA 0.16 0.10 0.51 -0.75 4.49 4.51 1dapB1 SER 68 HB2 0.05 -0.01 0.18 -0.04 3.95 4.13 1dapB1 SER 68 HB3 0.14 -0.01 -0.00 -0.04 3.93 4.02 1dapB1 ALA 69 H -0.09 0.03 0.06 -0.55 8.40 7.85 1dapB1 ALA 69 HA -0.04 0.09 0.33 -0.75 4.34 3.97 1dapB1 ALA 69 HB3 -0.36 0.03 0.06 -0.04 1.41 1.09 1dapB1 THR 70 H -0.02 -0.21 -0.44 -0.55 8.28 7.06 1dapB1 THR 70 HA 0.00 0.32 1.03 -0.75 4.39 4.99 1dapB1 THR 70 HB -0.00 0.06 -0.04 -0.04 4.32 4.30 1dapB1 THR 70 HG23 -0.04 0.01 -0.24 -0.04 1.22 0.91 1dapB1 ASP 71 H 0.00 -0.05 -0.03 -0.55 8.40 7.77 1dapB1 ASP 71 HA 0.02 0.16 0.47 -0.75 4.63 4.52 1dapB1 ASP 71 HB2 0.03 0.07 0.07 -0.04 2.71 2.83 1dapB1 ASP 71 HB3 0.05 0.01 -0.06 -0.04 2.70 2.65 1dapB1 ILE 72 H -0.01 0.42 0.05 -0.55 8.25 8.16 1dapB1 ILE 72 HA -0.02 -0.04 0.38 -0.75 4.18 3.74 1dapB1 ILE 72 HB -0.13 0.10 0.14 -0.04 1.89 1.95 1dapB1 ILE 72 HG12 0.03 0.10 -0.29 -0.04 1.49 1.28 1dapB1 ILE 72 HG13 0.01 -0.11 -0.06 -0.04 1.21 1.00 1dapB1 ILE 72 HG23 -0.73 -0.01 -0.17 -0.04 0.93 -0.02 1dapB1 ILE 72 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.78 1dapB1 PRO 73 HA -0.17 0.02 0.19 -0.51 4.44 3.97 1dapB1 PRO 73 HB2 -0.03 0.08 0.02 -0.04 2.28 2.32 1dapB1 PRO 73 HB3 -0.05 0.02 0.04 -0.04 2.02 1.99 1dapB1 PRO 73 HG2 0.03 0.16 -0.04 -0.04 2.03 2.14 1dapB1 PRO 73 HG3 -0.14 -0.06 -0.02 -0.04 2.03 1.77 1dapB1 PRO 73 HD2 -0.03 0.15 -0.55 -0.04 3.68 3.20 1dapB1 PRO 73 HD3 -0.13 0.02 0.01 -0.04 3.65 3.51 1dapB1 GLU 74 H -0.02 0.18 -0.19 -0.55 8.60 8.02 1dapB1 GLU 74 HA -0.02 0.24 0.91 -0.75 4.29 4.66 1dapB1 GLU 74 HB2 -0.02 0.01 0.06 -0.04 2.09 2.10 1dapB1 GLU 74 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.93 1dapB1 GLU 74 HG2 -0.00 0.05 -0.12 -0.04 2.34 2.23 1dapB1 GLU 74 HG3 -0.00 -0.02 -0.01 -0.04 2.34 2.27 1dapB1 GLN 75 H 0.02 0.35 0.04 -0.55 8.47 8.33 1dapB1 GLN 75 HA -0.03 0.07 0.34 -0.75 4.36 3.99 1dapB1 GLN 75 HB2 0.14 0.07 0.07 -0.04 2.15 2.39 1dapB1 GLN 75 HB3 0.35 -0.07 -0.07 -0.04 2.02 2.19 1dapB1 GLN 75 HG2 0.08 0.00 -0.01 -0.04 2.40 2.43 1dapB1 GLN 75 HG3 0.05 0.01 0.07 -0.04 2.39 2.48 1dapB1 GLN 75 HE21 0.12 -0.11 -0.05 -0.04 6.97 6.89 1dapB1 GLN 75 HE22 0.26 0.03 -0.08 -0.04 7.69 7.86 1dapB1 ALA 76 H 0.07 0.63 0.03 -0.55 8.40 8.58 1dapB1 ALA 76 HA 0.39 -0.06 0.24 -0.75 4.34 4.16 1dapB1 ALA 76 HB3 0.11 -0.02 -0.02 -0.04 1.41 1.44 1dapB1 PRO 77 HA -0.05 0.01 0.31 -0.51 4.44 4.20 1dapB1 PRO 77 HB2 -0.07 0.08 -0.11 -0.04 2.28 2.14 1dapB1 PRO 77 HB3 -0.07 0.03 -0.04 -0.04 2.02 1.90 1dapB1 PRO 77 HG2 -0.03 0.13 -0.01 -0.04 2.03 2.08 1dapB1 PRO 77 HG3 -0.03 -0.06 -0.05 -0.04 2.03 1.85 1dapB1 PRO 77 HD2 -0.02 0.32 -0.64 -0.04 3.68 3.30 1dapB1 PRO 77 HD3 0.02 0.05 -0.09 -0.04 3.65 3.59 1dapB1 LYS 78 H -0.16 0.42 -0.43 -0.55 8.42 7.69 1dapB1 LYS 78 HA -0.20 0.11 0.56 -0.75 4.32 4.04 1dapB1 LYS 78 HB2 -0.22 -0.03 0.07 -0.04 1.87 1.65 1dapB1 LYS 78 HB3 -0.19 0.01 0.06 -0.04 1.79 1.63 1dapB1 LYS 78 HG2 -0.40 0.31 0.18 -0.04 1.46 1.50 1dapB1 LYS 78 HG3 -1.13 -0.04 -0.08 -0.04 1.46 0.16 1dapB1 LYS 78 HD2 -0.22 -0.02 -0.01 -0.04 1.69 1.40 1dapB1 LYS 78 HD3 -0.43 -0.09 -0.03 -0.04 1.68 1.09 1dapB1 LYS 78 HE2 -0.53 -0.00 -0.18 -0.04 2.99 2.24 1dapB1 LYS 78 HE3 -0.11 0.01 -0.06 -0.04 2.99 2.79 1dapB1 PHE 79 H -0.17 0.39 -0.14 -0.55 8.34 7.86 1dapB1 PHE 79 HA 0.14 0.07 0.46 -0.75 4.62 4.53 1dapB1 PHE 79 HB2 0.00 0.10 0.08 -0.04 3.15 3.30 1dapB1 PHE 79 HB3 0.01 0.00 -0.03 -0.04 3.06 3.00 1dapB1 PHE 79 HD2 0.00 0.03 -0.09 -0.04 7.28 7.18 1dapB1 PHE 79 HE2 -0.03 -0.04 -0.13 -0.04 7.38 7.14 1dapB1 PHE 79 HZ 0.02 -0.08 -0.08 -0.04 7.32 7.13 1dapB1 ALA 80 H -0.00 0.23 -0.40 -0.55 8.40 7.68 1dapB1 ALA 80 HA 0.00 0.15 0.18 -0.75 4.34 3.92 1dapB1 ALA 80 HB3 -0.06 0.00 -0.07 -0.04 1.41 1.24 1dapB1 GLN 81 H -0.25 0.19 -0.57 -0.55 8.47 7.29 1dapB1 GLN 81 HA -0.27 0.08 0.43 -0.75 4.36 3.85 1dapB1 GLN 81 HB2 -1.29 0.07 -0.03 -0.04 2.15 0.86 1dapB1 GLN 81 HB3 -0.79 -0.03 -0.03 -0.04 2.02 1.12 1dapB1 GLN 81 HG2 -0.28 -0.01 0.04 -0.04 2.40 2.11 1dapB1 GLN 81 HG3 -0.30 0.03 0.07 -0.04 2.39 2.14 1dapB1 GLN 81 HE21 -0.14 -0.06 -0.00 -0.04 6.97 6.73 1dapB1 GLN 81 HE22 -0.18 0.02 0.00 -0.04 7.69 7.49 1dapB1 PHE 82 H -0.14 0.47 -0.25 -0.55 8.34 7.86 1dapB1 PHE 82 HA -0.02 0.26 1.07 -0.75 4.62 5.18 1dapB1 PHE 82 HB2 -0.01 -0.01 -0.06 -0.04 3.15 3.03 1dapB1 PHE 82 HB3 -0.02 -0.05 0.09 -0.04 3.06 3.03 1dapB1 PHE 82 HD2 -0.03 0.06 -0.02 -0.04 7.28 7.25 1dapB1 PHE 82 HE2 -0.09 -0.02 -0.05 -0.04 7.38 7.18 1dapB1 PHE 82 HZ -0.07 -0.05 -0.02 -0.04 7.32 7.14 1dapB1 ALA 83 H 0.04 0.36 -0.09 -0.55 8.40 8.17 1dapB1 ALA 83 HA 0.04 0.12 0.34 -0.75 4.34 4.09 1dapB1 ALA 83 HB3 0.04 0.05 -0.23 -0.04 1.41 1.23 1dapB1 CYS 84 H 0.02 0.36 0.23 -0.55 8.50 8.57 1dapB1 CYS 84 HA 0.02 0.11 0.58 -0.75 4.58 4.53 1dapB1 CYS 84 HB2 0.00 0.03 0.23 -0.04 2.97 3.20 1dapB1 CYS 84 HB3 0.02 0.02 0.16 -0.04 2.97 3.13 1dapB1 THR 85 H 0.01 0.38 0.48 -0.55 8.28 8.60 1dapB1 THR 85 HA -0.07 0.29 0.98 -0.75 4.39 4.84 1dapB1 THR 85 HB 0.03 -0.12 0.01 -0.04 4.32 4.20 1dapB1 THR 85 HG23 0.06 0.06 -0.37 -0.04 1.22 0.93 1dapB1 VAL 86 H -0.01 0.39 0.31 -0.55 8.24 8.38 1dapB1 VAL 86 HA 0.07 0.35 1.05 -0.75 4.13 4.86 1dapB1 VAL 86 HB 0.26 -0.09 0.05 -0.04 2.12 2.30 1dapB1 VAL 86 HG13 0.22 0.03 -0.13 -0.04 0.97 1.04 1dapB1 VAL 86 HG23 0.00 0.03 -0.37 -0.04 0.95 0.57 1dapB1 ASP 87 H 0.08 0.58 0.33 -0.55 8.40 8.85 1dapB1 ASP 87 HA 0.10 0.39 1.22 -0.75 4.63 5.58 1dapB1 ASP 87 HB2 0.10 -0.09 0.14 -0.04 2.71 2.81 1dapB1 ASP 87 HB3 0.10 0.08 -0.01 -0.04 2.70 2.84 1dapB1 THR 88 H 0.06 0.24 0.15 -0.55 8.28 8.18 1dapB1 THR 88 HA -0.00 0.26 0.83 -0.75 4.39 4.73 1dapB1 THR 88 HB -0.02 0.14 0.12 -0.04 4.32 4.52 1dapB1 THR 88 HG23 0.05 0.00 -0.29 -0.04 1.22 0.93 1dapB1 TYR 89 H 0.12 -0.01 -0.18 -0.55 8.29 7.67 1dapB1 TYR 89 HA -0.13 -0.06 0.24 -0.75 4.56 3.86 1dapB1 TYR 89 HB2 -0.21 0.01 0.07 -0.04 3.06 2.89 1dapB1 TYR 89 HB3 -0.16 0.02 0.06 -0.04 2.98 2.86 1dapB1 TYR 89 HD2 -0.24 -0.02 -0.04 -0.04 7.15 6.81 1dapB1 TYR 89 HE2 -0.12 0.16 -0.12 -0.04 6.85 6.74 1dapB1 ASP 90 H -0.47 -0.02 0.16 -0.55 8.40 7.52 1dapB1 ASP 90 HA -0.53 0.33 0.95 -0.75 4.63 4.62 1dapB1 ASP 90 HB2 -0.36 0.03 0.20 -0.04 2.71 2.53 1dapB1 ASP 90 HB3 -0.27 0.18 0.08 -0.04 2.70 2.65 1dapB1 ASN 91 H -1.20 0.07 -0.06 -0.55 8.53 6.80 1dapB1 ASN 91 HA -0.49 0.15 0.70 -0.75 4.76 4.37 1dapB1 ASN 91 HB2 -0.28 0.01 0.02 -0.04 2.88 2.59 1dapB1 ASN 91 HB3 -0.48 0.00 0.09 -0.04 2.79 2.36 1dapB1 ASN 91 HD21 -0.01 0.06 -0.09 -0.04 7.03 6.95 1dapB1 ASN 91 HD22 0.08 0.06 -0.05 -0.04 7.74 7.79 1dapB1 HIS 92 H -0.18 0.32 0.14 -0.55 8.41 8.13 1dapB1 HIS 92 HA -0.14 0.08 0.23 -0.75 4.63 4.04 1dapB1 HIS 92 HB2 -0.09 0.01 0.13 -0.04 3.26 3.27 1dapB1 HIS 92 HB3 -0.05 0.04 0.02 -0.04 3.20 3.17 1dapB1 HIS 92 HD2 -0.21 0.04 0.10 -0.04 6.97 6.86 1dapB1 HIS 92 HE1 -0.02 -0.14 -0.10 -0.04 7.75 7.45 1dapB1 ARG 93 H -0.04 0.11 -0.16 -0.55 8.46 7.83 1dapB1 ARG 93 HA 0.01 0.12 0.22 -0.75 4.34 3.94 1dapB1 ARG 93 HB2 -0.03 -0.02 0.05 -0.04 1.90 1.86 1dapB1 ARG 93 HB3 -0.00 0.06 0.07 -0.04 1.80 1.88 1dapB1 ARG 93 HG2 0.00 0.05 0.02 -0.04 1.67 1.70 1dapB1 ARG 93 HG3 -0.00 -0.05 0.02 -0.04 1.67 1.59 1dapB1 ARG 93 HD2 -0.01 0.02 0.02 -0.04 3.22 3.20 1dapB1 ARG 93 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.18 1dapB1 ASP 94 H -0.06 0.33 -0.73 -0.55 8.40 7.40 1dapB1 ASP 94 HA 0.05 0.21 0.85 -0.75 4.63 4.99 1dapB1 ASP 94 HB2 0.05 -0.00 -0.14 -0.04 2.71 2.57 1dapB1 ASP 94 HB3 0.09 0.02 -0.00 -0.04 2.70 2.76 1dapB1 ILE 95 H 0.01 0.51 -0.12 -0.55 8.25 8.10 1dapB1 ILE 95 HA 0.22 0.01 0.29 -0.75 4.18 3.94 1dapB1 ILE 95 HB 0.02 0.16 0.12 -0.04 1.89 2.15 1dapB1 ILE 95 HG12 -0.02 -0.08 -0.16 -0.04 1.49 1.19 1dapB1 ILE 95 HG13 -0.20 0.24 -0.18 -0.04 1.21 1.03 1dapB1 ILE 95 HG23 0.08 -0.02 -0.26 -0.04 0.93 0.68 1dapB1 ILE 95 HD13 -0.23 -0.01 -0.13 -0.04 0.88 0.47 1dapB1 PRO 96 HA 0.03 0.07 0.45 -0.51 4.44 4.48 1dapB1 PRO 96 HB2 0.02 0.05 -0.07 -0.04 2.28 2.24 1dapB1 PRO 96 HB3 0.01 0.07 0.04 -0.04 2.02 2.10 1dapB1 PRO 96 HG2 0.02 0.10 0.00 -0.04 2.03 2.11 1dapB1 PRO 96 HG3 0.02 0.05 0.04 -0.04 2.03 2.10 1dapB1 PRO 96 HD2 0.04 0.11 -0.20 -0.04 3.68 3.60 1dapB1 PRO 96 HD3 0.04 0.18 0.13 -0.04 3.65 3.95 1dapB1 ARG 97 H 0.06 0.17 -0.41 -0.55 8.46 7.73 1dapB1 ARG 97 HA 0.02 0.09 0.42 -0.75 4.34 4.11 1dapB1 ARG 97 HB2 0.03 0.02 0.05 -0.04 1.90 1.97 1dapB1 ARG 97 HB3 0.07 0.09 0.10 -0.04 1.80 2.02 1dapB1 ARG 97 HG2 0.03 -0.02 -0.32 -0.04 1.67 1.32 1dapB1 ARG 97 HG3 0.02 0.01 -0.02 -0.04 1.67 1.64 1dapB1 ARG 97 HD2 0.02 0.02 -0.04 -0.04 3.22 3.18 1dapB1 ARG 97 HD3 0.04 0.00 -0.01 -0.04 3.22 3.21 1dapB1 HIS 98 H 0.18 0.47 0.01 -0.55 8.41 8.53 1dapB1 HIS 98 HA -0.06 0.03 0.42 -0.75 4.63 4.27 1dapB1 HIS 98 HB2 0.04 0.03 0.10 -0.04 3.26 3.39 1dapB1 HIS 98 HB3 0.10 0.18 0.17 -0.04 3.20 3.61 1dapB1 HIS 98 HD2 0.13 0.01 -0.12 -0.04 6.97 6.95 1dapB1 HIS 98 HE1 -0.17 0.01 -0.12 -0.04 7.75 7.43 1dapB1 ARG 99 H 0.06 0.63 -0.31 -0.55 8.46 8.29 1dapB1 ARG 99 HA -0.23 -0.03 0.27 -0.75 4.34 3.59 1dapB1 ARG 99 HB2 -0.03 -0.08 -0.06 -0.04 1.90 1.69 1dapB1 ARG 99 HB3 -0.01 0.13 0.09 -0.04 1.80 1.97 1dapB1 ARG 99 HG2 -0.07 0.08 -0.30 -0.04 1.67 1.33 1dapB1 ARG 99 HG3 -0.11 -0.05 -0.14 -0.04 1.67 1.34 1dapB1 ARG 99 HD2 -0.01 -0.07 -0.12 -0.04 3.22 2.98 1dapB1 ARG 99 HD3 -0.02 0.03 -0.06 -0.04 3.22 3.12 1dapB1 GLN 100 H -0.04 0.39 -0.25 -0.55 8.47 8.02 1dapB1 GLN 100 HA -0.07 0.03 0.44 -0.75 4.36 4.00 1dapB1 GLN 100 HB2 -0.03 0.10 0.27 -0.04 2.15 2.45 1dapB1 GLN 100 HB3 -0.04 0.00 0.00 -0.04 2.02 1.95 1dapB1 GLN 100 HG2 -0.04 -0.02 -0.01 -0.04 2.40 2.29 1dapB1 GLN 100 HG3 -0.04 -0.01 0.06 -0.04 2.39 2.36 1dapB1 GLN 100 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.82 1dapB1 GLN 100 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 1dapB1 VAL 101 H -0.06 0.54 -0.02 -0.55 8.24 8.15 1dapB1 VAL 101 HA -0.07 0.06 0.43 -0.75 4.13 3.80 1dapB1 VAL 101 HB -0.05 -0.01 0.08 -0.04 2.12 2.09 1dapB1 VAL 101 HG13 -0.03 0.05 0.02 -0.04 0.97 0.98 1dapB1 VAL 101 HG23 -0.06 0.03 -0.03 -0.04 0.95 0.85 1dapB1 MET 102 H -0.20 0.67 -0.13 -0.55 8.47 8.26 1dapB1 MET 102 HA -0.13 0.01 0.37 -0.75 4.52 4.02 1dapB1 MET 102 HB2 -0.30 0.06 0.01 -0.04 2.15 1.87 1dapB1 MET 102 HB3 -0.19 -0.04 -0.08 -0.04 2.03 1.68 1dapB1 MET 102 HG2 -0.44 0.10 0.00 -0.04 2.63 2.25 1dapB1 MET 102 HG3 -0.81 -0.12 -0.15 -0.04 2.56 1.44 1dapB1 MET 102 HE3 -0.02 0.02 -0.16 -0.04 2.10 1.89 1dapB1 ASN 103 H -0.14 0.63 -0.32 -0.55 8.53 8.15 1dapB1 ASN 103 HA -0.17 -0.10 0.46 -0.75 4.76 4.20 1dapB1 ASN 103 HB2 -0.16 0.10 0.21 -0.04 2.88 2.99 1dapB1 ASN 103 HB3 -0.11 0.12 0.16 -0.04 2.79 2.92 1dapB1 ASN 103 HD21 -0.10 0.03 -0.00 -0.04 7.03 6.91 1dapB1 ASN 103 HD22 -0.09 0.03 -0.08 -0.04 7.74 7.55 1dapB1 GLU 104 H -0.09 0.51 -0.10 -0.55 8.60 8.37 1dapB1 GLU 104 HA -0.07 0.04 0.58 -0.75 4.29 4.08 1dapB1 GLU 104 HB2 -0.07 0.13 0.18 -0.04 2.09 2.29 1dapB1 GLU 104 HB3 -0.06 -0.01 -0.07 -0.04 1.99 1.80 1dapB1 GLU 104 HG2 -0.05 -0.01 0.06 -0.04 2.34 2.29 1dapB1 GLU 104 HG3 -0.06 0.01 0.06 -0.04 2.34 2.31 1dapB1 ALA 105 H -0.09 0.40 -0.20 -0.55 8.40 7.96 1dapB1 ALA 105 HA -0.09 0.04 0.47 -0.75 4.34 4.01 1dapB1 ALA 105 HB3 -0.10 0.00 0.08 -0.04 1.41 1.35 1dapB1 ALA 106 H -0.09 0.47 -0.20 -0.55 8.40 8.03 1dapB1 ALA 106 HA -0.06 0.13 0.22 -0.75 4.34 3.87 1dapB1 ALA 106 HB3 -0.07 -0.00 -0.05 -0.04 1.41 1.24 1dapB1 THR 107 H -0.08 0.69 0.02 -0.55 8.28 8.36 1dapB1 THR 107 HA -0.04 0.05 0.28 -0.75 4.39 3.93 1dapB1 THR 107 HB -0.05 -0.02 0.01 -0.04 4.32 4.22 1dapB1 THR 107 HG23 -0.08 -0.03 0.05 -0.04 1.22 1.12 1dapB1 ALA 108 H -0.06 0.39 -0.34 -0.55 8.40 7.84 1dapB1 ALA 108 HA -0.04 -0.03 0.31 -0.75 4.34 3.82 1dapB1 ALA 108 HB3 -0.07 0.01 0.07 -0.04 1.41 1.38 1dapB1 ALA 109 H -0.07 0.43 -0.11 -0.55 8.40 8.10 1dapB1 ALA 109 HA -0.06 0.04 0.65 -0.75 4.34 4.22 1dapB1 ALA 109 HB3 -0.10 0.01 0.16 -0.04 1.41 1.43 1dapB1 GLY 110 H -0.04 0.26 -0.55 -0.55 8.43 7.56 1dapB1 GLY 110 HA2 -0.01 0.00 0.27 -0.51 4.01 3.76 1dapB1 GLY 110 HA3 -0.01 0.01 0.53 -0.51 4.01 4.04 1dapB1 ASN 111 H -0.02 0.45 -0.04 -0.55 8.53 8.37 1dapB1 ASN 111 HA 0.02 0.25 0.78 -0.75 4.76 5.05 1dapB1 ASN 111 HB2 -0.02 0.00 -0.10 -0.04 2.88 2.72 1dapB1 ASN 111 HB3 0.01 -0.15 -0.19 -0.04 2.79 2.41 1dapB1 ASN 111 HD21 -0.03 -0.02 -0.46 -0.04 7.03 6.47 1dapB1 ASN 111 HD22 -0.06 0.73 0.04 -0.04 7.74 8.41 1dapB1 VAL 112 H 0.04 0.18 0.14 -0.55 8.24 8.05 1dapB1 VAL 112 HA 0.12 0.28 1.04 -0.75 4.13 4.81 1dapB1 VAL 112 HB 0.07 0.01 0.07 -0.04 2.12 2.23 1dapB1 VAL 112 HG13 0.19 -0.03 -0.24 -0.04 0.97 0.85 1dapB1 VAL 112 HG23 0.13 0.01 -0.37 -0.04 0.95 0.68 1dapB1 ALA 113 H 0.07 0.70 0.29 -0.55 8.40 8.91 1dapB1 ALA 113 HA 0.04 0.20 1.12 -0.75 4.34 4.95 1dapB1 ALA 113 HB3 -0.03 -0.02 -0.04 -0.04 1.41 1.28 1dapB1 LEU 114 H 0.06 0.79 0.35 -0.55 8.37 9.03 1dapB1 LEU 114 HA 0.10 0.29 0.91 -0.75 4.35 4.89 1dapB1 LEU 114 HB2 0.10 0.10 0.14 -0.04 1.64 1.94 1dapB1 LEU 114 HB3 0.04 -0.11 -0.04 -0.04 1.64 1.49 1dapB1 LEU 114 HG 0.22 0.03 -0.08 -0.04 1.64 1.76 1dapB1 LEU 114 HD13 -0.01 0.04 -0.18 -0.04 0.93 0.74 1dapB1 LEU 114 HD23 0.14 0.02 -0.23 -0.04 0.89 0.79 1dapB1 VAL 115 H 0.02 0.61 0.24 -0.55 8.24 8.56 1dapB1 VAL 115 HA 0.10 0.02 0.82 -0.75 4.13 4.32 1dapB1 VAL 115 HB 0.25 -0.10 -0.05 -0.04 2.12 2.19 1dapB1 VAL 115 HG13 -0.16 0.03 -0.27 -0.04 0.97 0.53 1dapB1 VAL 115 HG23 0.02 0.04 -0.23 -0.04 0.95 0.73 1dapB1 SER 116 H 0.15 -0.09 0.02 -0.55 8.46 7.99 1dapB1 SER 116 HA -0.00 -0.03 0.16 -0.75 4.49 3.86 1dapB1 SER 116 HB2 0.01 0.01 -0.37 -0.04 3.95 3.56 1dapB1 SER 116 HB3 -0.08 -0.05 0.08 -0.04 3.93 3.85 1dapB1 THR 117 H -0.04 0.59 0.15 -0.55 8.28 8.43 1dapB1 THR 117 HA -0.23 0.08 0.59 -0.75 4.39 4.08 1dapB1 THR 117 HB -0.35 -0.07 0.02 -0.04 4.32 3.88 1dapB1 THR 117 HG23 -0.36 0.02 -0.29 -0.04 1.22 0.55 1dapB1 GLY 118 H 0.03 0.16 0.10 -0.55 8.43 8.18 1dapB1 GLY 118 HA2 0.12 0.01 0.28 -0.51 4.01 3.90 1dapB1 GLY 118 HA3 0.02 0.19 0.85 -0.51 4.01 4.56 1dapB1 TRP 119 H 0.10 0.09 0.06 -0.55 7.97 7.68 1dapB1 TRP 119 HA 0.12 -0.02 0.96 -0.75 4.62 4.93 1dapB1 TRP 119 HB2 -0.12 0.03 0.02 -0.04 3.23 3.11 1dapB1 TRP 119 HB3 0.36 0.05 -0.04 -0.04 3.23 3.56 1dapB1 TRP 119 HD1 0.12 -0.03 0.01 -0.04 7.22 7.28 1dapB1 TRP 119 HE1 0.01 -0.02 0.00 -0.04 10.20 10.15 1dapB1 TRP 119 HE3 -1.31 -0.03 -0.27 -0.04 7.59 5.94 1dapB1 TRP 119 HZ2 -0.50 -0.00 -0.03 -0.04 7.44 6.87 1dapB1 TRP 119 HZ3 -0.05 0.06 -0.23 -0.04 7.13 6.87 1dapB1 TRP 119 HH2 -0.54 0.08 -0.02 -0.04 7.19 6.67 1dapB1 ASP 120 H -0.83 0.20 -0.19 -0.55 8.40 7.03 1dapB1 ASP 120 HA -0.02 -0.10 0.35 -0.75 4.63 4.10 1dapB1 ASP 120 HB2 -0.43 0.01 -0.24 -0.04 2.71 2.01 1dapB1 ASP 120 HB3 -0.59 0.02 0.06 -0.04 2.70 2.14 1dapB1 PRO 121 HA 0.07 -0.06 0.18 -0.51 4.44 4.12 1dapB1 PRO 121 HB2 -0.09 0.32 -0.12 -0.04 2.28 2.34 1dapB1 PRO 121 HB3 -0.06 -0.02 0.02 -0.04 2.02 1.91 1dapB1 PRO 121 HG2 -0.23 0.15 -0.11 -0.04 2.03 1.79 1dapB1 PRO 121 HG3 -0.44 0.06 0.08 -0.04 2.03 1.69 1dapB1 PRO 121 HD2 -0.39 0.11 0.56 -0.04 3.68 3.92 1dapB1 PRO 121 HD3 -0.55 0.07 -0.15 -0.04 3.65 2.98 1dapB1 GLY 122 H 0.06 0.05 -0.11 -0.55 8.43 7.89 1dapB1 GLY 122 HA2 -0.03 0.13 0.19 -0.51 4.01 3.79 1dapB1 GLY 122 HA3 0.07 0.25 0.34 -0.51 4.01 4.15 1dapB1 MET 123 H 0.28 0.32 0.12 -0.55 8.47 8.65 1dapB1 MET 123 HA 0.25 0.11 0.44 -0.75 4.52 4.57 1dapB1 MET 123 HB2 0.52 -0.05 0.14 -0.04 2.15 2.72 1dapB1 MET 123 HB3 0.43 0.04 0.04 -0.04 2.03 2.49 1dapB1 MET 123 HG2 0.41 0.20 0.24 -0.04 2.63 3.44 1dapB1 MET 123 HG3 0.57 -0.01 0.05 -0.04 2.56 3.13 1dapB1 MET 123 HE3 0.26 0.01 0.01 -0.04 2.10 2.34 1dapB1 PHE 124 H 0.41 0.85 0.03 -0.55 8.34 9.07 1dapB1 PHE 124 HA 0.10 0.07 0.43 -0.75 4.62 4.46 1dapB1 PHE 124 HB2 0.23 0.09 0.18 -0.04 3.15 3.61 1dapB1 PHE 124 HB3 0.17 -0.01 -0.06 -0.04 3.06 3.13 1dapB1 PHE 124 HD2 0.37 -0.04 -0.16 -0.04 7.28 7.41 1dapB1 PHE 124 HE2 0.48 0.04 -0.21 -0.04 7.38 7.65 1dapB1 PHE 124 HZ 0.28 0.01 -0.31 -0.04 7.32 7.26 1dapB1 SER 125 H 0.23 -0.02 -0.32 -0.55 8.46 7.80 1dapB1 SER 125 HA 0.11 0.06 0.31 -0.75 4.49 4.21 1dapB1 SER 125 HB2 0.06 0.14 -0.13 -0.04 3.95 3.98 1dapB1 SER 125 HB3 0.07 0.04 0.00 -0.04 3.93 4.00 1dapB1 ILE 126 H 0.11 0.43 -0.22 -0.55 8.25 8.02 1dapB1 ILE 126 HA -0.01 0.04 0.48 -0.75 4.18 3.94 1dapB1 ILE 126 HB 0.12 0.08 0.14 -0.04 1.89 2.19 1dapB1 ILE 126 HG12 0.10 0.10 -0.07 -0.04 1.49 1.58 1dapB1 ILE 126 HG13 0.10 -0.07 -0.01 -0.04 1.21 1.19 1dapB1 ILE 126 HG23 0.18 -0.00 -0.15 -0.04 0.93 0.92 1dapB1 ILE 126 HD13 0.28 -0.02 -0.05 -0.04 0.88 1.05 1dapB1 ASN 127 H 0.01 0.51 -0.16 -0.55 8.53 8.35 1dapB1 ASN 127 HA 0.05 0.06 0.40 -0.75 4.76 4.51 1dapB1 ASN 127 HB2 -0.52 0.03 0.08 -0.04 2.88 2.43 1dapB1 ASN 127 HB3 -0.20 0.01 0.12 -0.04 2.79 2.68 1dapB1 ASN 127 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.93 1dapB1 ASN 127 HD22 -0.11 0.02 0.01 -0.04 7.74 7.61 1dapB1 ARG 128 H -0.00 0.61 -0.07 -0.55 8.46 8.45 1dapB1 ARG 128 HA -0.04 -0.00 0.30 -0.75 4.34 3.83 1dapB1 ARG 128 HB2 0.01 0.12 0.13 -0.04 1.90 2.12 1dapB1 ARG 128 HB3 -0.02 -0.00 -0.15 -0.04 1.80 1.58 1dapB1 ARG 128 HG2 -0.04 -0.01 -0.06 -0.04 1.67 1.52 1dapB1 ARG 128 HG3 0.00 0.06 -0.03 -0.04 1.67 1.66 1dapB1 ARG 128 HD2 0.03 -0.01 -0.08 -0.04 3.22 3.13 1dapB1 ARG 128 HD3 -0.02 0.01 -0.09 -0.04 3.22 3.08 1dapB1 VAL 129 H -0.03 0.43 -0.28 -0.55 8.24 7.82 1dapB1 VAL 129 HA -0.06 0.03 0.57 -0.75 4.13 3.92 1dapB1 VAL 129 HB -0.13 0.10 0.15 -0.04 2.12 2.21 1dapB1 VAL 129 HG13 -0.13 -0.00 -0.09 -0.04 0.97 0.71 1dapB1 VAL 129 HG23 -0.03 -0.00 0.01 -0.04 0.95 0.89 1dapB1 TYR 130 H 0.02 0.65 0.00 -0.55 8.29 8.41 1dapB1 TYR 130 HA -0.02 0.03 0.34 -0.75 4.56 4.15 1dapB1 TYR 130 HB2 -0.03 0.07 0.16 -0.04 3.06 3.21 1dapB1 TYR 130 HB3 -0.02 -0.03 -0.09 -0.04 2.98 2.80 1dapB1 TYR 130 HD2 -0.01 0.01 -0.04 -0.04 7.15 7.08 1dapB1 TYR 130 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.80 1dapB1 ALA 131 H 0.05 0.59 -0.16 -0.55 8.40 8.33 1dapB1 ALA 131 HA -0.00 0.03 0.52 -0.75 4.34 4.13 1dapB1 ALA 131 HB3 -0.02 -0.00 -0.00 -0.04 1.41 1.34 1dapB1 ALA 132 H -0.14 0.58 -0.10 -0.55 8.40 8.20 1dapB1 ALA 132 HA -0.89 0.09 0.37 -0.75 4.34 3.16 1dapB1 ALA 132 HB3 -0.29 -0.02 0.05 -0.04 1.41 1.12 1dapB1 ALA 133 H -0.06 0.45 -0.37 -0.55 8.40 7.87 1dapB1 ALA 133 HA -0.00 0.02 0.32 -0.75 4.34 3.92 1dapB1 ALA 133 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.35 1dapB1 VAL 134 H -0.01 0.34 -0.24 -0.55 8.24 7.78 1dapB1 VAL 134 HA 0.01 0.03 0.61 -0.75 4.13 4.02 1dapB1 VAL 134 HB 0.00 0.06 0.16 -0.04 2.12 2.30 1dapB1 VAL 134 HG13 -0.03 -0.03 -0.20 -0.04 0.97 0.66 1dapB1 VAL 134 HG23 0.04 -0.01 0.03 -0.04 0.95 0.96 1dapB1 LEU 135 H -0.05 0.58 -0.16 -0.55 8.37 8.20 1dapB1 LEU 135 HA 0.01 0.24 1.55 -0.75 4.35 5.39 1dapB1 LEU 135 HB2 0.08 0.03 -0.12 -0.04 1.64 1.59 1dapB1 LEU 135 HB3 -0.02 -0.05 -0.08 -0.04 1.64 1.45 1dapB1 LEU 135 HG -0.02 0.02 -0.04 -0.04 1.64 1.56 1dapB1 LEU 135 HD13 0.03 0.01 -0.15 -0.04 0.93 0.78 1dapB1 LEU 135 HD23 0.03 -0.03 -0.19 -0.04 0.89 0.65 1dapB1 ALA 136 H 0.05 0.19 -0.00 -0.55 8.40 8.09 1dapB1 ALA 136 HA 0.12 0.12 0.19 -0.75 4.34 4.01 1dapB1 ALA 136 HB3 0.05 -0.02 0.06 -0.04 1.41 1.45 1dapB1 GLU 137 H 0.08 0.10 -0.07 -0.55 8.60 8.16 1dapB1 GLU 137 HA -0.05 0.14 0.97 -0.75 4.29 4.60 1dapB1 GLU 137 HB2 0.03 -0.04 0.14 -0.04 2.09 2.18 1dapB1 GLU 137 HB3 0.04 -0.03 0.25 -0.04 1.99 2.20 1dapB1 GLU 137 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 1dapB1 GLU 137 HG3 -0.04 0.04 0.13 -0.04 2.34 2.43 1dapB1 HIS 138 H -0.45 0.22 0.19 -0.55 8.41 7.82 1dapB1 HIS 138 HA 0.03 0.14 0.98 -0.75 4.63 5.03 1dapB1 HIS 138 HB2 0.02 -0.02 0.04 -0.04 3.26 3.26 1dapB1 HIS 138 HB3 0.02 0.13 -0.18 -0.04 3.20 3.13 1dapB1 HIS 138 HD2 -0.02 -0.12 -0.44 -0.04 6.97 6.34 1dapB1 HIS 138 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69 1dapB1 GLN 139 H 0.14 0.69 0.44 -0.55 8.47 9.18 1dapB1 GLN 139 HA 0.01 0.13 0.93 -0.75 4.36 4.68 1dapB1 GLN 139 HB2 0.10 -0.01 0.16 -0.04 2.15 2.36 1dapB1 GLN 139 HB3 0.13 -0.06 0.07 -0.04 2.02 2.12 1dapB1 GLN 139 HG2 0.02 -0.01 0.05 -0.04 2.40 2.41 1dapB1 GLN 139 HG3 0.01 0.01 -0.34 -0.04 2.39 2.04 1dapB1 GLN 139 HE21 0.03 0.13 0.01 -0.04 6.97 7.10 1dapB1 GLN 139 HE22 0.02 -0.01 -0.07 -0.04 7.69 7.59 1dapB1 GLN 140 H -0.13 0.22 0.22 -0.55 8.47 8.23 1dapB1 GLN 140 HA 0.02 0.42 1.14 -0.75 4.36 5.18 1dapB1 GLN 140 HB2 0.06 0.05 -0.19 -0.04 2.15 2.04 1dapB1 GLN 140 HB3 -0.05 -0.05 0.05 -0.04 2.02 1.92 1dapB1 GLN 140 HG2 -0.09 -0.08 -0.22 -0.04 2.40 1.97 1dapB1 GLN 140 HG3 -0.04 0.09 -0.03 -0.04 2.39 2.37 1dapB1 GLN 140 HE21 -0.11 0.32 0.09 -0.04 6.97 7.24 1dapB1 GLN 140 HE22 -0.08 0.01 -0.11 -0.04 7.69 7.47 1dapB1 HIS 141 H 0.02 0.59 0.38 -0.55 8.41 8.86 1dapB1 HIS 141 HA -0.17 0.10 0.84 -0.75 4.63 4.64 1dapB1 HIS 141 HB2 0.08 0.01 -0.01 -0.04 3.26 3.30 1dapB1 HIS 141 HB3 -0.40 0.01 -0.05 -0.04 3.20 2.72 1dapB1 HIS 141 HD2 -0.18 -0.01 -0.05 -0.04 6.97 6.69 1dapB1 HIS 141 HE1 0.01 -0.09 -0.21 -0.04 7.75 7.41 1dapB1 THR 142 H -0.39 0.19 0.20 -0.55 8.28 7.74 1dapB1 THR 142 HA -0.13 0.39 1.01 -0.75 4.39 4.92 1dapB1 THR 142 HB -0.25 0.06 0.21 -0.04 4.32 4.30 1dapB1 THR 142 HG23 -0.14 0.00 -0.20 -0.04 1.22 0.84 1dapB1 PHE 143 H 0.01 0.57 0.32 -0.55 8.34 8.69 1dapB1 PHE 143 HA 0.07 0.15 1.01 -0.75 4.62 5.10 1dapB1 PHE 143 HB2 0.04 -0.02 0.11 -0.04 3.15 3.24 1dapB1 PHE 143 HB3 0.10 0.07 -0.05 -0.04 3.06 3.14 1dapB1 PHE 143 HD2 -0.19 0.04 -0.14 -0.04 7.28 6.95 1dapB1 PHE 143 HE2 -0.14 0.01 -0.13 -0.04 7.38 7.08 1dapB1 PHE 143 HZ -0.21 0.05 -0.35 -0.04 7.32 6.77 1dapB1 TRP 144 H 0.59 0.20 0.15 -0.55 7.97 8.35 1dapB1 TRP 144 HA 0.44 0.18 1.11 -0.75 4.62 5.60 1dapB1 TRP 144 HB2 -0.04 0.00 -0.03 -0.04 3.23 3.12 1dapB1 TRP 144 HB3 0.18 -0.03 -0.02 -0.04 3.23 3.32 1dapB1 TRP 144 HD1 0.24 0.01 -0.12 -0.04 7.22 7.30 1dapB1 TRP 144 HE1 0.09 -0.04 -0.14 -0.04 10.20 10.07 1dapB1 TRP 144 HE3 -1.06 0.03 -0.03 -0.04 7.59 6.49 1dapB1 TRP 144 HZ2 -0.13 -0.02 -0.08 -0.04 7.44 7.18 1dapB1 TRP 144 HZ3 -0.09 0.04 -0.05 -0.04 7.13 6.98 1dapB1 TRP 144 HH2 -0.06 -0.02 -0.03 -0.04 7.19 7.03 1dapB1 GLY 145 H 0.53 0.99 0.46 -0.55 8.43 9.86 1dapB1 GLY 145 HA2 0.66 -0.11 0.14 -0.51 4.01 4.19 1dapB1 GLY 145 HA3 0.51 0.24 0.54 -0.51 4.01 4.79 1dapB1 PRO 146 HA 0.20 0.46 0.67 -0.51 4.44 5.27 1dapB1 PRO 146 HB2 0.06 -0.00 -0.03 -0.04 2.28 2.26 1dapB1 PRO 146 HB3 0.09 0.03 0.16 -0.04 2.02 2.26 1dapB1 PRO 146 HG2 0.07 0.00 0.07 -0.04 2.03 2.12 1dapB1 PRO 146 HG3 0.08 0.04 0.18 -0.04 2.03 2.29 1dapB1 PRO 146 HD2 0.15 0.03 -0.61 -0.04 3.68 3.20 1dapB1 PRO 146 HD3 0.15 0.17 0.65 -0.04 3.65 4.58 1dapB1 GLY 147 H 0.08 0.39 0.41 -0.55 8.43 8.77 1dapB1 GLY 147 HA2 0.03 0.15 0.58 -0.51 4.01 4.26 1dapB1 GLY 147 HA3 -0.18 -0.10 0.50 -0.51 4.01 3.71 1dapB1 LEU 148 H -0.11 0.83 0.34 -0.55 8.37 8.89 1dapB1 LEU 148 HA -0.15 0.23 0.78 -0.75 4.35 4.44 1dapB1 LEU 148 HB2 0.07 0.08 0.18 -0.04 1.64 1.92 1dapB1 LEU 148 HB3 0.01 -0.11 0.19 -0.04 1.64 1.69 1dapB1 LEU 148 HG -0.01 0.09 0.08 -0.04 1.64 1.76 1dapB1 LEU 148 HD13 -0.02 -0.02 -0.23 -0.04 0.93 0.61 1dapB1 LEU 148 HD23 -0.28 0.04 -0.02 -0.04 0.89 0.59 1dapB1 SER 149 H -0.12 0.50 0.36 -0.55 8.46 8.66 1dapB1 SER 149 HA 0.17 0.10 0.74 -0.75 4.49 4.75 1dapB1 SER 149 HB2 -0.08 0.11 0.08 -0.04 3.95 4.02 1dapB1 SER 149 HB3 -0.08 0.06 0.17 -0.04 3.93 4.04 1dapB1 GLN 150 H 0.12 0.23 0.27 -0.55 8.47 8.54 1dapB1 GLN 150 HA 0.03 0.15 0.45 -0.75 4.36 4.24 1dapB1 GLN 150 HB2 0.07 0.00 0.18 -0.04 2.15 2.36 1dapB1 GLN 150 HB3 0.03 -0.01 -0.04 -0.04 2.02 1.96 1dapB1 GLN 150 HG2 0.05 0.02 0.07 -0.04 2.40 2.49 1dapB1 GLN 150 HG3 0.10 0.11 0.08 -0.04 2.39 2.63 1dapB1 GLN 150 HE21 0.04 -0.00 -0.02 -0.04 6.97 6.94 1dapB1 GLN 150 HE22 0.03 -0.05 0.03 -0.04 7.69 7.65 1dapB1 GLY 151 H 0.02 0.16 0.04 -0.55 8.43 8.10 1dapB1 GLY 151 HA2 -0.04 -0.01 0.61 -0.51 4.01 4.06 1dapB1 GLY 151 HA3 0.01 0.12 0.34 -0.51 4.01 3.97 1dapB1 HIS 152 H 0.16 0.07 -0.25 -0.55 8.41 7.84 1dapB1 HIS 152 HA -0.11 0.10 0.35 -0.75 4.63 4.22 1dapB1 HIS 152 HB2 -0.07 0.01 0.10 -0.04 3.26 3.26 1dapB1 HIS 152 HB3 -0.01 0.07 -0.03 -0.04 3.20 3.18 1dapB1 HIS 152 HD2 -0.91 0.05 -0.01 -0.04 6.97 6.05 1dapB1 HIS 152 HE1 -0.46 0.00 0.01 -0.04 7.75 7.26 1dapB1 SER 153 H 0.05 0.40 -0.17 -0.55 8.46 8.20 1dapB1 SER 153 HA 0.04 0.08 0.50 -0.75 4.49 4.36 1dapB1 SER 153 HB2 0.01 -0.01 0.25 -0.04 3.95 4.16 1dapB1 SER 153 HB3 0.02 0.15 0.19 -0.04 3.93 4.24 1dapB1 ASP 154 H -0.03 0.49 -0.06 -0.55 8.40 8.26 1dapB1 ASP 154 HA -0.02 0.09 0.31 -0.75 4.63 4.26 1dapB1 ASP 154 HB2 -0.02 -0.02 0.17 -0.04 2.71 2.80 1dapB1 ASP 154 HB3 -0.06 0.04 0.29 -0.04 2.70 2.94 1dapB1 ALA 155 H -0.16 0.44 -0.25 -0.55 8.40 7.88 1dapB1 ALA 155 HA -0.19 -0.05 0.29 -0.75 4.34 3.63 1dapB1 ALA 155 HB3 -0.43 0.02 0.06 -0.04 1.41 1.02 1dapB1 LEU 156 H 0.04 0.50 -0.09 -0.55 8.37 8.28 1dapB1 LEU 156 HA 0.01 0.03 0.32 -0.75 4.35 3.95 1dapB1 LEU 156 HB2 0.02 0.13 -0.00 -0.04 1.64 1.74 1dapB1 LEU 156 HB3 -0.02 -0.04 -0.18 -0.04 1.64 1.36 1dapB1 LEU 156 HG 0.21 0.15 -0.01 -0.04 1.64 1.94 1dapB1 LEU 156 HD13 0.00 -0.04 -0.22 -0.04 0.93 0.62 1dapB1 LEU 156 HD23 -0.19 -0.01 -0.08 -0.04 0.89 0.57 1dapB1 ARG 157 H -0.02 0.40 -0.45 -0.55 8.46 7.84 1dapB1 ARG 157 HA -0.02 0.04 0.35 -0.75 4.34 3.96 1dapB1 ARG 157 HB2 -0.02 0.14 0.13 -0.04 1.90 2.12 1dapB1 ARG 157 HB3 -0.01 -0.07 -0.03 -0.04 1.80 1.64 1dapB1 ARG 157 HG2 -0.02 -0.01 -0.02 -0.04 1.67 1.58 1dapB1 ARG 157 HG3 -0.00 0.05 -0.00 -0.04 1.67 1.67 1dapB1 ARG 157 HD2 -0.00 -0.07 -0.00 -0.04 3.22 3.11 1dapB1 ARG 157 HD3 0.01 -0.03 0.04 -0.04 3.22 3.19 1dapB1 ARG 158 H -0.04 0.37 -0.35 -0.55 8.46 7.89 1dapB1 ARG 158 HA -0.02 0.12 0.78 -0.75 4.34 4.47 1dapB1 ARG 158 HB2 -0.04 0.03 0.07 -0.04 1.90 1.92 1dapB1 ARG 158 HB3 -0.02 -0.07 0.13 -0.04 1.80 1.80 1dapB1 ARG 158 HG2 -0.05 0.42 0.05 -0.04 1.67 2.05 1dapB1 ARG 158 HG3 -0.06 -0.22 -0.05 -0.04 1.67 1.31 1dapB1 ARG 158 HD2 -0.01 0.07 -0.02 -0.04 3.22 3.21 1dapB1 ARG 158 HD3 -0.02 0.03 -0.10 -0.04 3.22 3.09 1dapB1 ILE 159 H -0.02 0.42 -0.54 -0.55 8.25 7.56 1dapB1 ILE 159 HA -0.00 0.10 0.65 -0.75 4.18 4.17 1dapB1 ILE 159 HB -0.01 0.12 0.14 -0.04 1.89 2.10 1dapB1 ILE 159 HG12 -0.01 -0.02 -0.09 -0.04 1.49 1.34 1dapB1 ILE 159 HG13 -0.01 0.09 0.02 -0.04 1.21 1.26 1dapB1 ILE 159 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.68 1dapB1 ILE 159 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 1dapB1 PRO 160 HA -0.00 0.02 0.29 -0.51 4.44 4.23 1dapB1 PRO 160 HB2 0.00 -0.01 -0.04 -0.04 2.28 2.18 1dapB1 PRO 160 HB3 -0.00 0.01 0.05 -0.04 2.02 2.04 1dapB1 PRO 160 HG2 0.00 0.00 0.10 -0.04 2.03 2.09 1dapB1 PRO 160 HG3 0.00 0.04 0.09 -0.04 2.03 2.11 1dapB1 PRO 160 HD2 -0.00 0.07 0.31 -0.04 3.68 4.02 1dapB1 PRO 160 HD3 -0.00 0.32 0.20 -0.04 3.65 4.13 1dapB1 GLY 161 H -0.00 0.16 0.14 -0.55 8.43 8.18 1dapB1 GLY 161 HA2 0.00 -0.06 0.33 -0.51 4.01 3.77 1dapB1 GLY 161 HA3 0.01 0.14 0.84 -0.51 4.01 4.49 1dapB1 VAL 162 H 0.00 0.53 -0.05 -0.55 8.24 8.17 1dapB1 VAL 162 HA 0.02 0.01 0.54 -0.75 4.13 3.95 1dapB1 VAL 162 HB -0.01 0.16 0.17 -0.04 2.12 2.39 1dapB1 VAL 162 HG13 -0.04 -0.04 -0.33 -0.04 0.97 0.52 1dapB1 VAL 162 HG23 0.01 0.03 -0.09 -0.04 0.95 0.86 1dapB1 GLN 163 H -0.02 0.71 0.45 -0.55 8.47 9.06 1dapB1 GLN 163 HA -0.03 0.09 0.70 -0.75 4.36 4.37 1dapB1 GLN 163 HB2 -0.06 0.00 0.17 -0.04 2.15 2.22 1dapB1 GLN 163 HB3 -0.05 -0.04 0.05 -0.04 2.02 1.94 1dapB1 GLN 163 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.36 1dapB1 GLN 163 HG3 -0.01 0.05 -0.01 -0.04 2.39 2.38 1dapB1 GLN 163 HE21 0.00 -0.07 -0.04 -0.04 6.97 6.82 1dapB1 GLN 163 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.66 1dapB1 LYS 164 H -0.18 0.22 0.31 -0.55 8.42 8.22 1dapB1 LYS 164 HA -0.18 0.21 0.82 -0.75 4.32 4.43 1dapB1 LYS 164 HB2 -0.74 -0.10 0.07 -0.04 1.87 1.06 1dapB1 LYS 164 HB3 -1.00 0.05 0.03 -0.04 1.79 0.83 1dapB1 LYS 164 HG2 -0.11 0.06 0.02 -0.04 1.46 1.38 1dapB1 LYS 164 HG3 -0.15 -0.01 -0.39 -0.04 1.46 0.87 1dapB1 LYS 164 HD2 -0.11 -0.08 -0.04 -0.04 1.69 1.42 1dapB1 LYS 164 HD3 -0.32 -0.01 -0.03 -0.04 1.68 1.28 1dapB1 LYS 164 HE2 0.15 0.05 -0.01 -0.04 2.99 3.13 1dapB1 LYS 164 HE3 0.03 0.04 -0.00 -0.04 2.99 3.02 1dapB1 ALA 165 H -0.08 0.24 0.18 -0.55 8.40 8.19 1dapB1 ALA 165 HA -0.01 0.17 0.47 -0.75 4.34 4.22 1dapB1 ALA 165 HB3 -0.03 0.02 -0.02 -0.04 1.41 1.33 1dapB1 VAL 166 H 0.19 0.62 0.38 -0.55 8.24 8.88 1dapB1 VAL 166 HA 0.01 0.05 0.84 -0.75 4.13 4.28 1dapB1 VAL 166 HB 0.17 -0.01 -0.26 -0.04 2.12 1.98 1dapB1 VAL 166 HG13 -0.29 0.00 -0.10 -0.04 0.97 0.53 1dapB1 VAL 166 HG23 -0.09 0.02 0.03 -0.04 0.95 0.87 1dapB1 GLN 167 H -0.12 0.16 0.21 -0.55 8.47 8.17 1dapB1 GLN 167 HA -0.04 0.39 1.16 -0.75 4.36 5.11 1dapB1 GLN 167 HB2 0.15 0.04 -0.17 -0.04 2.15 2.13 1dapB1 GLN 167 HB3 0.06 -0.16 0.03 -0.04 2.02 1.92 1dapB1 GLN 167 HG2 0.10 0.18 -0.06 -0.04 2.40 2.57 1dapB1 GLN 167 HG3 0.39 0.03 -0.13 -0.04 2.39 2.64 1dapB1 GLN 167 HE21 -0.27 -0.05 -0.15 -0.04 6.97 6.47 1dapB1 GLN 167 HE22 -0.06 -0.07 -0.11 -0.04 7.69 7.40 1dapB1 TYR 168 H 0.13 0.82 0.44 -0.55 8.29 9.13 1dapB1 TYR 168 HA -0.02 0.22 1.30 -0.75 4.56 5.31 1dapB1 TYR 168 HB2 0.12 -0.02 0.12 -0.04 3.06 3.24 1dapB1 TYR 168 HB3 0.06 0.03 -0.00 -0.04 2.98 3.02 1dapB1 TYR 168 HD2 0.21 0.01 -0.18 -0.04 7.15 7.14 1dapB1 TYR 168 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.72 1dapB1 THR 169 H 0.06 0.47 0.42 -0.55 8.28 8.68 1dapB1 THR 169 HA 0.07 0.27 1.05 -0.75 4.39 5.03 1dapB1 THR 169 HB 0.25 -0.06 0.09 -0.04 4.32 4.56 1dapB1 THR 169 HG23 0.12 0.02 -0.14 -0.04 1.22 1.18 1dapB1 LEU 170 H 0.20 0.77 0.44 -0.55 8.37 9.23 1dapB1 LEU 170 HA 0.22 0.20 1.19 -0.75 4.35 5.21 1dapB1 LEU 170 HB2 0.14 -0.04 0.16 -0.04 1.64 1.86 1dapB1 LEU 170 HB3 0.12 0.07 0.03 -0.04 1.64 1.82 1dapB1 LEU 170 HG 0.11 0.02 -0.12 -0.04 1.64 1.61 1dapB1 LEU 170 HD13 0.16 -0.13 -0.39 -0.04 0.93 0.52 1dapB1 LEU 170 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.87 1dapB1 PRO 171 HA 0.03 0.19 0.68 -0.51 4.44 4.83 1dapB1 PRO 171 HB2 0.06 -0.05 -0.22 -0.04 2.28 2.03 1dapB1 PRO 171 HB3 0.36 -0.05 -0.00 -0.04 2.02 2.29 1dapB1 PRO 171 HG2 0.17 0.03 -0.16 -0.04 2.03 2.03 1dapB1 PRO 171 HG3 0.38 0.28 -0.59 -0.04 2.03 2.05 1dapB1 PRO 171 HD2 0.15 0.03 0.24 -0.04 3.68 4.06 1dapB1 PRO 171 HD3 0.26 0.19 0.41 -0.04 3.65 4.48 1dapB1 SER 172 H -0.02 0.45 0.30 -0.55 8.46 8.64 1dapB1 SER 172 HA 0.00 0.12 0.78 -0.75 4.49 4.65 1dapB1 SER 172 HB2 0.02 0.12 0.08 -0.04 3.95 4.13 1dapB1 SER 172 HB3 0.03 0.09 0.29 -0.04 3.93 4.30 1dapB1 GLU 173 H -0.04 0.27 0.17 -0.55 8.60 8.45 1dapB1 GLU 173 HA -0.18 0.09 0.29 -0.75 4.29 3.73 1dapB1 ASP 174 H -0.06 0.10 -0.18 -0.55 8.40 7.72 1dapB1 ASP 174 HA -0.07 0.09 0.29 -0.75 4.63 4.18 1dapB1 ASP 174 HB2 -0.03 -0.01 0.02 -0.04 2.71 2.64 1dapB1 ASP 174 HB3 -0.04 0.07 -0.07 -0.04 2.70 2.62 1dapB1 ALA 175 H -0.06 0.15 -0.24 -0.55 8.40 7.71 1dapB1 ALA 175 HA -0.03 0.08 0.41 -0.75 4.34 4.04 1dapB1 ALA 175 HB3 0.17 0.04 0.07 -0.04 1.41 1.65 1dapB1 LEU 176 H -0.40 0.39 -0.26 -0.55 8.37 7.56 1dapB1 LEU 176 HA -0.97 -0.01 0.27 -0.75 4.35 2.88 1dapB1 LEU 176 HB2 -0.73 0.03 0.02 -0.04 1.64 0.91 1dapB1 LEU 176 HB3 -0.40 0.14 0.09 -0.04 1.64 1.43 1dapB1 LEU 176 HG -0.74 -0.01 -0.07 -0.04 1.64 0.78 1dapB1 LEU 176 HD13 -0.46 -0.00 -0.10 -0.04 0.93 0.32 1dapB1 LEU 176 HD23 -0.71 -0.02 -0.02 -0.04 0.89 0.10 1dapB1 GLU 177 H -0.19 0.39 -0.28 -0.55 8.60 7.97 1dapB1 GLU 177 HA -0.13 0.04 0.35 -0.75 4.29 3.80 1dapB1 GLU 177 HB2 -0.08 0.04 0.05 -0.04 2.09 2.05 1dapB1 GLU 177 HB3 -0.08 -0.02 0.01 -0.04 1.99 1.86 1dapB1 GLU 177 HG2 -0.15 0.29 0.13 -0.04 2.34 2.58 1dapB1 GLU 177 HG3 -0.09 -0.06 -0.03 -0.04 2.34 2.12 1dapB1 LYS 178 H -0.09 0.55 -0.01 -0.55 8.42 8.32 1dapB1 LYS 178 HA -0.05 0.04 0.35 -0.75 4.32 3.91 1dapB1 LYS 178 HB2 -0.07 -0.04 -0.25 -0.04 1.87 1.47 1dapB1 LYS 178 HB3 -0.04 0.35 -0.10 -0.04 1.79 1.96 1dapB1 LYS 178 HG2 -0.06 0.06 0.15 -0.04 1.46 1.57 1dapB1 LYS 178 HG3 -0.05 -0.09 0.00 -0.04 1.46 1.28 1dapB1 LYS 178 HD2 -0.03 0.02 0.02 -0.04 1.69 1.66 1dapB1 LYS 178 HD3 -0.03 0.02 0.04 -0.04 1.68 1.67 1dapB1 LYS 178 HE2 -0.03 -0.07 -0.07 -0.04 2.99 2.78 1dapB1 LYS 178 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1dapB1 ALA 179 H -0.10 0.60 -0.50 -0.55 8.40 7.85 1dapB1 ALA 179 HA -0.07 -0.11 0.21 -0.75 4.34 3.61 1dapB1 ALA 179 HB3 0.02 0.05 -0.05 -0.04 1.41 1.40 1dapB1 ARG 180 H -0.07 0.48 -0.12 -0.55 8.46 8.20 1dapB1 ARG 180 HA 0.00 -0.01 0.40 -0.75 4.34 3.98 1dapB1 ARG 180 HB2 -0.06 0.18 0.09 -0.04 1.90 2.07 1dapB1 ARG 180 HB3 -0.03 -0.06 -0.00 -0.04 1.80 1.67 1dapB1 ARG 180 HG2 -0.06 -0.05 0.01 -0.04 1.67 1.53 1dapB1 ARG 180 HG3 -0.11 0.01 -0.04 -0.04 1.67 1.50 1dapB1 ARG 180 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1dapB1 ARG 180 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1dapB1 ARG 181 H -0.03 0.35 -0.64 -0.55 8.46 7.58 1dapB1 ARG 181 HA -0.00 0.17 0.81 -0.75 4.34 4.56 1dapB1 ARG 181 HB2 -0.02 0.00 0.09 -0.04 1.90 1.93 1dapB1 ARG 181 HB3 -0.01 -0.04 0.14 -0.04 1.80 1.84 1dapB1 ARG 181 HG2 -0.02 0.02 -0.17 -0.04 1.67 1.47 1dapB1 ARG 181 HG3 -0.03 0.11 -0.16 -0.04 1.67 1.55 1dapB1 ARG 181 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 1dapB1 ARG 181 HD3 -0.02 -0.04 -0.07 -0.04 3.22 3.04 1dapB1 GLY 182 H 0.02 0.40 -0.48 -0.55 8.43 7.82 1dapB1 GLY 182 HA2 0.05 -0.02 0.28 -0.51 4.01 3.81 1dapB1 GLY 182 HA3 0.03 -0.01 0.37 -0.51 4.01 3.89 1dapB1 GLU 183 H -0.01 0.91 -0.28 -0.55 8.60 8.68 1dapB1 GLU 183 HA 0.00 0.15 0.95 -0.75 4.29 4.64 1dapB1 GLU 183 HB2 -0.02 -0.08 0.23 -0.04 2.09 2.18 1dapB1 GLU 183 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 1dapB1 GLU 183 HG2 -0.01 0.58 -0.26 -0.04 2.34 2.61 1dapB1 GLU 183 HG3 -0.02 -0.08 0.05 -0.04 2.34 2.24 1dapB1 ALA 184 H -0.01 0.08 -0.15 -0.55 8.40 7.77 1dapB1 ALA 184 HA -0.05 0.24 0.81 -0.75 4.34 4.59 1dapB1 ALA 184 HB3 -0.24 -0.03 -0.21 -0.04 1.41 0.89 1dapB1 GLY 185 H 0.03 0.02 -0.08 -0.55 8.43 7.86 1dapB1 GLY 185 HA2 0.18 -0.03 0.22 -0.51 4.01 3.87 1dapB1 GLY 185 HA3 0.06 0.07 0.27 -0.51 4.01 3.90 1dapB1 ASP 186 H 0.07 0.07 0.17 -0.55 8.40 8.16 1dapB1 ASP 186 HA 0.02 -0.03 0.38 -0.75 4.63 4.25 1dapB1 ASP 186 HB2 0.02 0.16 -0.40 -0.04 2.71 2.45 1dapB1 ASP 186 HB3 0.01 -0.01 0.25 -0.04 2.70 2.91 1dapB1 LEU 187 H 0.11 0.23 0.12 -0.55 8.37 8.28 1dapB1 LEU 187 HA 0.02 0.08 0.65 -0.75 4.35 4.35 1dapB1 LEU 187 HB2 0.03 0.49 -0.08 -0.04 1.64 2.03 1dapB1 LEU 187 HB3 0.01 -0.11 -0.12 -0.04 1.64 1.38 1dapB1 LEU 187 HG 0.01 -0.09 0.05 -0.04 1.64 1.56 1dapB1 LEU 187 HD13 0.01 0.08 0.08 -0.04 0.93 1.06 1dapB1 LEU 187 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1dapB1 THR 188 H 0.01 0.16 0.14 -0.55 8.28 8.04 1dapB1 THR 188 HA -0.02 0.33 1.11 -0.75 4.39 5.06 1dapB1 THR 188 HB -0.01 -0.13 0.17 -0.04 4.32 4.31 1dapB1 THR 188 HG23 -0.02 0.04 -0.13 -0.04 1.22 1.07 1dapB1 GLY 189 H -0.01 0.21 0.20 -0.55 8.43 8.28 1dapB1 GLY 189 HA2 0.11 0.14 0.42 -0.51 4.01 4.18 1dapB1 GLY 189 HA3 0.18 0.08 0.36 -0.51 4.01 4.12 1dapB1 LYS 190 H 0.03 0.05 -0.20 -0.55 8.42 7.74 1dapB1 LYS 190 HA -0.03 0.12 0.35 -0.75 4.32 4.01 1dapB1 LYS 190 HB2 -0.13 -0.07 0.04 -0.04 1.87 1.67 1dapB1 LYS 190 HB3 -0.27 0.26 0.00 -0.04 1.79 1.74 1dapB1 LYS 190 HG2 -1.14 0.01 -0.10 -0.04 1.46 0.19 1dapB1 LYS 190 HG3 -0.24 -0.09 -0.00 -0.04 1.46 1.08 1dapB1 LYS 190 HD2 -0.22 -0.02 -0.02 -0.04 1.69 1.39 1dapB1 LYS 190 HD3 -0.52 0.02 -0.21 -0.04 1.68 0.92 1dapB1 LYS 190 HE2 -0.32 0.15 -0.05 -0.04 2.99 2.72 1dapB1 LYS 190 HE3 -0.19 -0.10 -0.03 -0.04 2.99 2.63 1dapB1 GLN 191 H 0.04 0.13 -0.31 -0.55 8.47 7.79 1dapB1 GLN 191 HA 0.06 0.23 0.84 -0.75 4.36 4.73 1dapB1 GLN 191 HB2 0.02 0.00 0.05 -0.04 2.15 2.19 1dapB1 GLN 191 HB3 0.02 0.04 0.17 -0.04 2.02 2.21 1dapB1 GLN 191 HG2 0.00 0.09 -0.02 -0.04 2.40 2.43 1dapB1 GLN 191 HG3 0.00 -0.19 0.02 -0.04 2.39 2.18 1dapB1 GLN 191 HE21 0.01 0.16 0.08 -0.04 6.97 7.18 1dapB1 GLN 191 HE22 0.01 0.04 0.07 -0.04 7.69 7.76 1dapB1 THR 192 H 0.11 0.24 -0.19 -0.55 8.28 7.89 1dapB1 THR 192 HA 0.03 0.21 1.11 -0.75 4.39 4.99 1dapB1 THR 192 HB 0.01 -0.13 0.19 -0.04 4.32 4.35 1dapB1 THR 192 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.04 1dapB1 HIS 193 H 0.28 0.28 -0.03 -0.55 8.41 8.40 1dapB1 HIS 193 HA 0.22 0.24 1.05 -0.75 4.63 5.39 1dapB1 HIS 193 HB2 0.41 0.14 0.10 -0.04 3.26 3.87 1dapB1 HIS 193 HB3 0.28 -0.02 -0.05 -0.04 3.20 3.38 1dapB1 HIS 193 HD2 0.36 0.12 -0.22 -0.04 6.97 7.19 1dapB1 HIS 193 HE1 -0.59 0.30 0.27 -0.04 7.75 7.69 1dapB1 LYS 194 H 0.25 0.77 0.41 -0.55 8.42 9.30 1dapB1 LYS 194 HA 0.19 0.21 0.99 -0.75 4.32 4.95 1dapB1 LYS 194 HB2 0.12 -0.00 -0.01 -0.04 1.87 1.94 1dapB1 LYS 194 HB3 0.12 -0.05 0.10 -0.04 1.79 1.93 1dapB1 LYS 194 HG2 0.08 -0.06 -0.12 -0.04 1.46 1.31 1dapB1 LYS 194 HG3 0.10 0.08 0.01 -0.04 1.46 1.62 1dapB1 LYS 194 HD2 0.10 0.02 0.02 -0.04 1.69 1.78 1dapB1 LYS 194 HD3 0.08 -0.02 -0.04 -0.04 1.68 1.65 1dapB1 LYS 194 HE2 0.05 -0.01 -0.17 -0.04 2.99 2.82 1dapB1 LYS 194 HE3 0.06 -0.02 -0.13 -0.04 2.99 2.85 1dapB1 ARG 195 H 0.13 0.70 0.34 -0.55 8.46 9.08 1dapB1 ARG 195 HA 0.04 0.11 0.89 -0.75 4.34 4.63 1dapB1 ARG 195 HB2 0.12 0.12 0.10 -0.04 1.90 2.19 1dapB1 ARG 195 HB3 0.19 -0.08 0.14 -0.04 1.80 2.00 1dapB1 ARG 195 HG2 0.38 0.02 -0.04 -0.04 1.67 1.99 1dapB1 ARG 195 HG3 -0.02 -0.05 -0.02 -0.04 1.67 1.54 1dapB1 ARG 195 HD2 -0.49 0.01 -0.14 -0.04 3.22 2.55 1dapB1 ARG 195 HD3 -0.62 0.11 -0.05 -0.04 3.22 2.62 1dapB1 GLN 196 H 0.10 0.73 0.41 -0.55 8.47 9.17 1dapB1 GLN 196 HA -0.04 0.20 1.17 -0.75 4.36 4.94 1dapB1 GLN 196 HB2 0.10 0.01 -0.01 -0.04 2.15 2.21 1dapB1 GLN 196 HB3 0.25 -0.09 0.21 -0.04 2.02 2.35 1dapB1 GLN 196 HG2 -0.16 -0.03 -0.21 -0.04 2.40 1.96 1dapB1 GLN 196 HG3 -0.14 0.03 -0.00 -0.04 2.39 2.24 1dapB1 GLN 196 HE21 0.11 -0.00 -0.06 -0.04 6.97 6.98 1dapB1 GLN 196 HE22 0.00 0.01 -0.07 -0.04 7.69 7.58 1dapB1 CYS 197 H -0.24 0.77 0.44 -0.55 8.50 8.92 1dapB1 CYS 197 HA -0.11 0.21 1.13 -0.75 4.58 5.06 1dapB1 CYS 197 HB2 -0.30 0.01 0.28 -0.04 2.97 2.92 1dapB1 CYS 197 HB3 -0.26 -0.01 -0.09 -0.04 2.97 2.58 1dapB1 PHE 198 H 0.01 0.66 0.39 -0.55 8.34 8.84 1dapB1 PHE 198 HA -0.11 0.21 1.08 -0.75 4.62 5.05 1dapB1 PHE 198 HB2 -0.21 -0.01 0.18 -0.04 3.15 3.07 1dapB1 PHE 198 HB3 -0.10 -0.02 -0.04 -0.04 3.06 2.86 1dapB1 PHE 198 HD2 0.06 0.00 -0.11 -0.04 7.28 7.18 1dapB1 PHE 198 HE2 0.16 -0.01 -0.12 -0.04 7.38 7.37 1dapB1 PHE 198 HZ 0.08 0.00 -0.10 -0.04 7.32 7.26 1dapB1 VAL 199 H -0.15 0.92 0.48 -0.55 8.24 8.94 1dapB1 VAL 199 HA -0.07 0.27 1.18 -0.75 4.13 4.75 1dapB1 VAL 199 HB -0.55 -0.03 -0.00 -0.04 2.12 1.50 1dapB1 VAL 199 HG13 0.05 -0.00 -0.16 -0.04 0.97 0.82 1dapB1 VAL 199 HG23 -0.27 0.00 -0.26 -0.04 0.95 0.38 1dapB1 VAL 200 H -0.15 0.72 0.38 -0.55 8.24 8.64 1dapB1 VAL 200 HA 0.07 0.21 1.09 -0.75 4.13 4.74 1dapB1 VAL 200 HB -0.27 -0.13 0.29 -0.04 2.12 1.97 1dapB1 VAL 200 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.78 1dapB1 VAL 200 HG23 -0.20 0.08 -0.14 -0.04 0.95 0.65 1dapB1 ALA 201 H 0.19 0.32 0.19 -0.55 8.40 8.54 1dapB1 ALA 201 HA 0.05 0.09 0.79 -0.75 4.34 4.52 1dapB1 ALA 201 HB3 0.14 0.03 -0.19 -0.04 1.41 1.36 1dapB1 ASP 202 H 0.01 0.22 0.19 -0.55 8.40 8.27 1dapB1 ASP 202 HA -0.06 0.05 0.34 -0.75 4.63 4.20 1dapB1 ASP 202 HB2 -0.03 0.11 0.20 -0.04 2.71 2.94 1dapB1 ASP 202 HB3 -0.07 -0.07 0.13 -0.04 2.70 2.65 1dapB1 ALA 203 H -0.24 0.17 0.22 -0.55 8.40 8.01 1dapB1 ALA 203 HA -1.78 0.13 0.43 -0.75 4.34 2.37 1dapB1 ALA 203 HB3 -0.29 0.02 0.09 -0.04 1.41 1.20 1dapB1 ALA 204 H -0.19 0.02 -0.29 -0.55 8.40 7.39 1dapB1 ALA 204 HA -0.13 0.12 0.54 -0.75 4.34 4.12 1dapB1 ALA 204 HB3 -0.08 0.02 0.07 -0.04 1.41 1.38 1dapB1 ASP 205 H -0.14 0.34 -0.34 -0.55 8.40 7.70 1dapB1 ASP 205 HA -0.04 0.11 0.37 -0.75 4.63 4.31 1dapB1 ASP 205 HB2 -0.01 0.11 0.02 -0.04 2.71 2.79 1dapB1 ASP 205 HB3 0.00 0.04 0.09 -0.04 2.70 2.79 1dapB1 HIS 206 H -0.18 0.37 -0.63 -0.55 8.41 7.42 1dapB1 HIS 206 HA -0.54 0.05 0.09 -0.75 4.63 3.48 1dapB1 HIS 206 HB2 -0.31 0.11 0.14 -0.04 3.26 3.16 1dapB1 HIS 206 HB3 -0.54 -0.01 -0.05 -0.04 3.20 2.56 1dapB1 HIS 206 HD2 -0.59 -0.05 -0.30 -0.04 6.97 5.99 1dapB1 HIS 206 HE1 -0.09 -0.02 -0.01 -0.04 7.75 7.59 1dapB1 GLU 207 H -0.03 0.21 -0.08 -0.55 8.60 8.15 1dapB1 GLU 207 HA 0.02 0.06 0.36 -0.75 4.29 3.97 1dapB1 GLU 207 HB2 -0.01 0.03 0.12 -0.04 2.09 2.19 1dapB1 GLU 207 HB3 -0.01 -0.00 0.09 -0.04 1.99 2.03 1dapB1 GLU 207 HG2 0.00 0.01 -0.21 -0.04 2.34 2.11 1dapB1 GLU 207 HG3 0.01 -0.02 0.01 -0.04 2.34 2.31 1dapB1 ARG 208 H -0.00 0.15 -0.23 -0.55 8.46 7.82 1dapB1 ARG 208 HA 0.01 0.09 0.52 -0.75 4.34 4.20 1dapB1 ARG 208 HB2 0.01 0.03 0.01 -0.04 1.90 1.91 1dapB1 ARG 208 HB3 0.00 -0.00 0.04 -0.04 1.80 1.80 1dapB1 ARG 208 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.59 1dapB1 ARG 208 HG3 -0.00 0.21 -0.00 -0.04 1.67 1.84 1dapB1 ARG 208 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1dapB1 ARG 208 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.12 1dapB1 ILE 209 H 0.04 0.47 -0.21 -0.55 8.25 8.00 1dapB1 ILE 209 HA 0.03 0.10 0.58 -0.75 4.18 4.14 1dapB1 ILE 209 HB 0.17 0.02 0.04 -0.04 1.89 2.08 1dapB1 ILE 209 HG12 0.04 0.07 -0.18 -0.04 1.49 1.37 1dapB1 ILE 209 HG13 0.04 0.01 -0.07 -0.04 1.21 1.14 1dapB1 ILE 209 HG23 0.09 -0.02 -0.17 -0.04 0.93 0.78 1dapB1 ILE 209 HD13 0.08 -0.04 -0.30 -0.04 0.88 0.59 1dapB1 GLU 210 H 0.12 0.63 -0.03 -0.55 8.60 8.77 1dapB1 GLU 210 HA 0.02 -0.01 0.21 -0.75 4.29 3.76 1dapB1 GLU 210 HB2 0.22 0.02 0.08 -0.04 2.09 2.37 1dapB1 GLU 210 HB3 0.07 0.13 0.09 -0.04 1.99 2.24 1dapB1 GLU 210 HG2 0.02 -0.00 -0.10 -0.04 2.34 2.21 1dapB1 GLU 210 HG3 0.01 -0.06 0.04 -0.04 2.34 2.29 1dapB1 ASN 211 H 0.03 0.29 -0.43 -0.55 8.53 7.87 1dapB1 ASN 211 HA 0.01 0.04 0.43 -0.75 4.76 4.48 1dapB1 ASN 211 HB2 0.01 -0.03 0.05 -0.04 2.88 2.87 1dapB1 ASN 211 HB3 0.02 0.14 0.13 -0.04 2.79 3.03 1dapB1 ASN 211 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 1dapB1 ASN 211 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.64 1dapB1 ASP 212 H 0.01 0.47 -0.14 -0.55 8.40 8.20 1dapB1 ASP 212 HA 0.01 0.01 0.32 -0.75 4.63 4.21 1dapB1 ASP 212 HB2 0.00 0.13 0.17 -0.04 2.71 2.97 1dapB1 ASP 212 HB3 0.00 -0.04 0.01 -0.04 2.70 2.63 1dapB1 ILE 213 H -0.05 0.39 -0.54 -0.55 8.25 7.50 1dapB1 ILE 213 HA -0.18 0.05 0.26 -0.75 4.18 3.55 1dapB1 ILE 213 HB -0.18 0.09 0.08 -0.04 1.89 1.84 1dapB1 ILE 213 HG12 -0.25 -0.04 -0.09 -0.04 1.49 1.06 1dapB1 ILE 213 HG13 -0.11 0.21 -0.09 -0.04 1.21 1.18 1dapB1 ILE 213 HG23 -0.75 -0.02 -0.25 -0.04 0.93 -0.13 1dapB1 ILE 213 HD13 -0.24 -0.03 -0.15 -0.04 0.88 0.42 1dapB1 ARG 214 H -0.06 0.56 -0.00 -0.55 8.46 8.41 1dapB1 ARG 214 HA 0.01 0.04 0.32 -0.75 4.34 3.95 1dapB1 ARG 214 HB2 0.00 0.07 0.10 -0.04 1.90 2.04 1dapB1 ARG 214 HB3 0.03 -0.05 0.10 -0.04 1.80 1.84 1dapB1 ARG 214 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.60 1dapB1 ARG 214 HG3 -0.06 0.05 0.08 -0.04 1.67 1.70 1dapB1 ARG 214 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 1dapB1 ARG 214 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 1dapB1 THR 215 H 0.02 0.34 -0.70 -0.55 8.28 7.39 1dapB1 THR 215 HA 0.07 0.15 0.87 -0.75 4.39 4.72 1dapB1 THR 215 HB 0.04 -0.09 0.13 -0.04 4.32 4.36 1dapB1 THR 215 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.10 1dapB1 MET 216 H 0.13 0.53 -0.42 -0.55 8.47 8.15 1dapB1 MET 216 HA 0.11 0.11 0.41 -0.75 4.52 4.40 1dapB1 MET 216 HB2 0.21 0.27 0.20 -0.04 2.15 2.79 1dapB1 MET 216 HB3 0.49 -0.22 0.05 -0.04 2.03 2.31 1dapB1 MET 216 HG2 0.17 0.03 -0.11 -0.04 2.63 2.68 1dapB1 MET 216 HG3 0.11 0.05 0.02 -0.04 2.56 2.69 1dapB1 MET 216 HE3 0.17 0.01 -0.18 -0.04 2.10 2.06 1dapB1 PRO 217 HA 0.08 -0.02 0.35 -0.51 4.44 4.34 1dapB1 PRO 217 HB2 0.07 -0.01 0.03 -0.04 2.28 2.33 1dapB1 PRO 217 HB3 0.06 0.06 0.14 -0.04 2.02 2.23 1dapB1 PRO 217 HG2 0.07 0.01 0.11 -0.04 2.03 2.18 1dapB1 PRO 217 HG3 0.06 0.10 0.15 -0.04 2.03 2.29 1dapB1 PRO 217 HD2 0.11 0.05 0.14 -0.04 3.68 3.94 1dapB1 PRO 217 HD3 0.08 0.27 0.31 -0.04 3.65 4.27 1dapB1 ASP 218 H 0.06 0.18 0.19 -0.55 8.40 8.29 1dapB1 ASP 218 HA 0.06 0.17 0.31 -0.75 4.63 4.42 1dapB1 ASP 218 HB2 -0.04 -0.01 0.18 -0.04 2.71 2.80 1dapB1 ASP 218 HB3 0.00 0.04 0.12 -0.04 2.70 2.82 1dapB1 TYR 219 H 0.14 0.56 -0.61 -0.55 8.29 7.83 1dapB1 TYR 219 HA -0.30 0.06 0.86 -0.75 4.56 4.43 1dapB1 TYR 219 HB2 -0.11 0.18 0.04 -0.04 3.06 3.12 1dapB1 TYR 219 HB3 -0.52 -0.02 -0.07 -0.04 2.98 2.33 1dapB1 TYR 219 HD2 -0.65 0.08 -0.02 -0.04 7.15 6.52 1dapB1 TYR 219 HE2 -0.28 -0.07 -0.11 -0.04 6.85 6.34 1dapB1 PHE 220 H 0.21 0.14 -0.03 -0.55 8.34 8.10 1dapB1 PHE 220 HA 0.21 0.13 0.79 -0.75 4.62 5.00 1dapB1 PHE 220 HB2 0.10 0.07 0.03 -0.04 3.15 3.31 1dapB1 PHE 220 HB3 0.10 0.01 -0.09 -0.04 3.06 3.05 1dapB1 PHE 220 HD2 0.06 -0.00 -0.08 -0.04 7.28 7.22 1dapB1 PHE 220 HE2 0.01 -0.06 -0.11 -0.04 7.38 7.17 1dapB1 PHE 220 HZ 0.08 -0.06 -0.09 -0.04 7.32 7.21 1dapB1 VAL 221 H 0.21 0.10 0.06 -0.55 8.24 8.07 1dapB1 VAL 221 HA 0.16 0.22 0.57 -0.75 4.13 4.32 1dapB1 VAL 221 HB 0.07 0.02 0.03 -0.04 2.12 2.20 1dapB1 VAL 221 HG13 0.11 0.14 -0.32 -0.04 0.97 0.87 1dapB1 VAL 221 HG23 0.08 0.00 0.09 -0.04 0.95 1.08 1dapB1 GLY 222 H 0.08 0.23 0.21 -0.55 8.43 8.40 1dapB1 GLY 222 HA2 -0.01 -0.00 0.35 -0.51 4.01 3.83 1dapB1 GLY 222 HA3 -0.10 0.07 0.52 -0.51 4.01 3.99 1dapB1 TYR 223 H 0.23 0.28 -0.41 -0.55 8.29 7.83 1dapB1 TYR 223 HA 0.10 0.24 0.84 -0.75 4.56 4.99 1dapB1 TYR 223 HB2 0.17 0.11 -0.09 -0.04 3.06 3.21 1dapB1 TYR 223 HB3 0.14 0.05 -0.02 -0.04 2.98 3.10 1dapB1 TYR 223 HD2 0.13 0.12 -0.20 -0.04 7.15 7.15 1dapB1 TYR 223 HE2 0.11 0.00 -0.28 -0.04 6.85 6.64 1dapB1 GLU 224 H 0.24 0.28 0.27 -0.55 8.60 8.84 1dapB1 GLU 224 HA 0.11 0.09 0.74 -0.75 4.29 4.48 1dapB1 GLU 224 HB2 0.11 0.05 0.18 -0.04 2.09 2.38 1dapB1 GLU 224 HB3 0.13 -0.05 0.27 -0.04 1.99 2.31 1dapB1 GLU 224 HG2 0.07 -0.02 -0.12 -0.04 2.34 2.24 1dapB1 GLU 224 HG3 0.07 0.02 0.10 -0.04 2.34 2.48 1dapB1 VAL 225 H 0.08 0.19 0.23 -0.55 8.24 8.19 1dapB1 VAL 225 HA 0.09 0.27 1.06 -0.75 4.13 4.79 1dapB1 VAL 225 HB 0.04 -0.02 0.07 -0.04 2.12 2.18 1dapB1 VAL 225 HG13 -0.11 -0.03 -0.23 -0.04 0.97 0.56 1dapB1 VAL 225 HG23 0.25 0.02 -0.19 -0.04 0.95 0.99 1dapB1 GLU 226 H -0.03 0.66 0.42 -0.55 8.60 9.11 1dapB1 GLU 226 HA -0.05 0.17 1.01 -0.75 4.29 4.66 1dapB1 GLU 226 HB2 -0.05 0.01 0.16 -0.04 2.09 2.17 1dapB1 GLU 226 HB3 -0.12 -0.01 -0.09 -0.04 1.99 1.73 1dapB1 GLU 226 HG2 -0.03 0.01 0.02 -0.04 2.34 2.30 1dapB1 GLU 226 HG3 0.00 0.04 -0.20 -0.04 2.34 2.14 1dapB1 VAL 227 H -0.13 0.22 0.14 -0.55 8.24 7.92 1dapB1 VAL 227 HA -0.35 0.18 0.97 -0.75 4.13 4.17 1dapB1 VAL 227 HB -0.17 -0.00 0.11 -0.04 2.12 2.01 1dapB1 VAL 227 HG13 -0.66 -0.01 -0.16 -0.04 0.97 0.10 1dapB1 VAL 227 HG23 -0.20 0.01 -0.20 -0.04 0.95 0.52 1dapB1 ASN 228 H -0.52 0.65 0.32 -0.55 8.53 8.44 1dapB1 ASN 228 HA -0.20 0.11 0.90 -0.75 4.76 4.82 1dapB1 ASN 228 HB2 -0.66 0.05 0.23 -0.04 2.88 2.46 1dapB1 ASN 228 HB3 -0.07 -0.04 0.02 -0.04 2.79 2.67 1dapB1 ASN 228 HD21 -0.37 -0.04 -0.17 -0.04 7.03 6.41 1dapB1 ASN 228 HD22 -1.17 0.10 -0.15 -0.04 7.74 6.48 1dapB1 PHE 229 H -0.03 0.22 0.12 -0.55 8.34 8.10 1dapB1 PHE 229 HA -0.09 0.34 0.93 -0.75 4.62 5.04 1dapB1 PHE 229 HB2 -0.13 -0.03 0.20 -0.04 3.15 3.15 1dapB1 PHE 229 HB3 -0.11 0.01 0.06 -0.04 3.06 2.97 1dapB1 PHE 229 HD2 -0.28 0.03 -0.08 -0.04 7.28 6.91 1dapB1 PHE 229 HE2 -0.19 0.02 -0.14 -0.04 7.38 7.03 1dapB1 PHE 229 HZ -0.17 -0.00 -0.09 -0.04 7.32 7.02 1dapB1 ILE 230 H 0.14 0.61 0.24 -0.55 8.25 8.70 1dapB1 ILE 230 HA 0.17 0.22 1.17 -0.75 4.18 4.98 1dapB1 ILE 230 HB 0.20 -0.06 -0.02 -0.04 1.89 1.96 1dapB1 ILE 230 HG12 0.31 0.02 -0.13 -0.04 1.49 1.65 1dapB1 ILE 230 HG13 0.27 -0.00 -0.27 -0.04 1.21 1.17 1dapB1 ILE 230 HG23 0.25 0.00 -0.28 -0.04 0.93 0.85 1dapB1 ILE 230 HD13 0.34 -0.00 -0.22 -0.04 0.88 0.95 1dapB1 ASP 231 H 0.13 0.14 0.16 -0.55 8.40 8.28 1dapB1 ASP 231 HA 0.10 0.07 0.43 -0.75 4.63 4.47 1dapB1 ASP 231 HB2 0.08 0.11 0.17 -0.04 2.71 3.04 1dapB1 ASP 231 HB3 0.09 -0.05 0.17 -0.04 2.70 2.87 1dapB1 GLU 232 H 0.07 0.17 0.18 -0.55 8.60 8.47 1dapB1 GLU 232 HA 0.09 0.11 0.34 -0.75 4.29 4.07 1dapB1 GLU 232 HB2 0.04 -0.03 0.17 -0.04 2.09 2.23 1dapB1 GLU 232 HB3 0.06 0.05 -0.11 -0.04 1.99 1.95 1dapB1 GLU 232 HG2 -0.01 0.01 0.07 -0.04 2.34 2.37 1dapB1 GLU 232 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 1dapB1 ALA 233 H 0.08 0.04 -0.29 -0.55 8.40 7.68 1dapB1 ALA 233 HA 0.07 0.13 0.39 -0.75 4.34 4.18 1dapB1 ALA 233 HB3 0.05 -0.02 0.06 -0.04 1.41 1.46 1dapB1 THR 234 H 0.09 0.03 -0.10 -0.55 8.28 7.75 1dapB1 THR 234 HA 0.04 0.04 0.29 -0.75 4.39 4.01 1dapB1 THR 234 HB 0.14 0.08 -0.00 -0.04 4.32 4.50 1dapB1 THR 234 HG23 0.05 0.01 0.05 -0.04 1.22 1.29 1dapB1 PHE 235 H 0.27 0.44 -0.56 -0.55 8.34 7.93 1dapB1 PHE 235 HA 0.27 -0.02 0.03 -0.75 4.62 4.15 1dapB1 PHE 235 HB2 0.09 -0.03 -0.16 -0.04 3.15 3.01 1dapB1 PHE 235 HB3 0.07 0.05 0.02 -0.04 3.06 3.16 1dapB1 PHE 235 HD2 0.02 0.01 -0.30 -0.04 7.28 6.97 1dapB1 PHE 235 HE2 -0.01 0.06 -0.06 -0.04 7.38 7.33 1dapB1 PHE 235 HZ -0.01 0.02 -0.23 -0.04 7.32 7.06 1dapB1 ASP 236 H 0.25 0.69 0.06 -0.55 8.40 8.85 1dapB1 ASP 236 HA 0.20 0.05 0.38 -0.75 4.63 4.51 1dapB1 ASP 236 HB2 0.11 0.05 0.19 -0.04 2.71 3.01 1dapB1 ASP 236 HB3 0.09 -0.05 0.07 -0.04 2.70 2.76 1dapB1 SER 237 H 0.02 0.31 -0.48 -0.55 8.46 7.76 1dapB1 SER 237 HA -0.03 0.12 0.69 -0.75 4.49 4.52 1dapB1 SER 237 HB2 -0.02 -0.04 -0.03 -0.04 3.95 3.82 1dapB1 SER 237 HB3 0.00 0.00 -0.09 -0.04 3.93 3.81 1dapB1 GLU 238 H -0.12 0.56 0.15 -0.55 8.60 8.65 1dapB1 GLU 238 HA -0.25 0.11 0.76 -0.75 4.29 4.16 1dapB1 HIS 239 H -0.29 0.53 -0.24 -0.55 8.41 7.87 1dapB1 HIS 239 HA -0.18 0.14 1.04 -0.75 4.63 4.88 1dapB1 HIS 239 HB2 -1.16 0.12 0.15 -0.04 3.26 2.34 1dapB1 HIS 239 HB3 -0.48 -0.05 0.04 -0.04 3.20 2.66 1dapB1 HIS 239 HD2 -0.37 -0.01 -0.14 -0.04 6.97 6.40 1dapB1 HIS 239 HE1 -1.08 -0.01 -0.11 -0.04 7.75 6.50 1dapB1 THR 240 H -0.11 0.06 -0.04 -0.55 8.28 7.64 1dapB1 THR 240 HA -0.04 0.26 1.12 -0.75 4.39 4.97 1dapB1 THR 240 HB -0.03 -0.06 -0.01 -0.04 4.32 4.18 1dapB1 THR 240 HG23 -0.03 -0.01 -0.20 -0.04 1.22 0.94 1dapB1 GLY 241 H -0.03 -0.00 0.14 -0.55 8.43 7.99 1dapB1 GLY 241 HA2 -0.00 0.09 0.49 -0.51 4.01 4.08 1dapB1 GLY 241 HA3 -0.00 0.03 0.36 -0.51 4.01 3.89 1dapB1 MET 242 H 0.02 0.16 0.15 -0.55 8.47 8.25 1dapB1 MET 242 HA 0.05 0.27 1.11 -0.75 4.52 5.19 1dapB1 MET 242 HB2 0.04 -0.15 0.28 -0.04 2.15 2.28 1dapB1 MET 242 HB3 0.05 -0.05 0.21 -0.04 2.03 2.21 1dapB1 MET 242 HG2 0.02 0.18 -0.28 -0.04 2.63 2.51 1dapB1 MET 242 HG3 0.02 0.05 -0.08 -0.04 2.56 2.51 1dapB1 MET 242 HE3 0.03 -0.01 0.02 -0.04 2.10 2.09 1dapB1 PRO 243 HA 0.03 0.14 0.65 -0.51 4.44 4.75 1dapB1 PRO 243 HB2 0.03 0.09 -0.08 -0.04 2.28 2.29 1dapB1 PRO 243 HB3 0.01 0.06 0.18 -0.04 2.02 2.23 1dapB1 PRO 243 HG2 0.06 -0.05 0.07 -0.04 2.03 2.06 1dapB1 PRO 243 HG3 0.02 0.07 0.04 -0.04 2.03 2.11 1dapB1 PRO 243 HD2 0.08 0.25 -0.21 -0.04 3.68 3.75 1dapB1 PRO 243 HD3 0.03 0.01 -0.13 -0.04 3.65 3.52 1dapB1 HIS 244 H 0.03 0.58 0.37 -0.55 8.41 8.85 1dapB1 HIS 244 HA 0.08 0.14 0.64 -0.75 4.63 4.73 1dapB1 HIS 244 HB2 0.14 0.06 -0.50 -0.04 3.26 2.92 1dapB1 HIS 244 HB3 0.01 -0.06 -0.09 -0.04 3.20 3.02 1dapB1 HIS 244 HD2 0.38 -0.04 -0.13 -0.04 6.97 7.14 1dapB1 HIS 244 HE1 0.36 0.10 -0.14 -0.04 7.75 8.02 1dapB1 GLY 245 H 0.08 0.22 0.25 -0.55 8.43 8.43 1dapB1 GLY 245 HA2 -0.91 -0.07 0.28 -0.51 4.01 2.81 1dapB1 GLY 245 HA3 -0.23 0.31 0.69 -0.51 4.01 4.27 1dapB1 GLY 246 H 0.03 0.42 0.42 -0.55 8.43 8.75 1dapB1 GLY 246 HA2 0.38 0.15 0.45 -0.51 4.01 4.49 1dapB1 GLY 246 HA3 0.63 0.13 0.68 -0.51 4.01 4.94 1dapB1 HIS 247 H 0.36 0.53 0.39 -0.55 8.41 9.14 1dapB1 HIS 247 HA -0.02 0.41 1.13 -0.75 4.63 5.40 1dapB1 HIS 247 HB2 0.09 -0.07 0.12 -0.04 3.26 3.37 1dapB1 HIS 247 HB3 0.02 0.05 -0.17 -0.04 3.20 3.06 1dapB1 HIS 247 HD2 0.06 0.00 -0.15 -0.04 6.97 6.84 1dapB1 HIS 247 HE1 -0.04 0.01 -0.09 -0.04 7.75 7.59 1dapB1 VAL 248 H -0.12 0.52 0.35 -0.55 8.24 8.44 1dapB1 VAL 248 HA -0.13 0.23 1.16 -0.75 4.13 4.64 1dapB1 VAL 248 HB -0.09 -0.05 0.16 -0.04 2.12 2.10 1dapB1 VAL 248 HG13 -0.10 0.01 -0.11 -0.04 0.97 0.74 1dapB1 VAL 248 HG23 -0.72 -0.01 -0.01 -0.04 0.95 0.17 1dapB1 ILE 249 H 0.07 0.57 0.33 -0.55 8.25 8.66 1dapB1 ILE 249 HA 0.07 0.32 1.22 -0.75 4.18 5.05 1dapB1 ILE 249 HB 0.17 -0.08 0.04 -0.04 1.89 1.99 1dapB1 ILE 249 HG12 0.07 0.05 -0.08 -0.04 1.49 1.48 1dapB1 ILE 249 HG13 0.12 -0.11 -0.49 -0.04 1.21 0.68 1dapB1 ILE 249 HG23 0.08 0.01 -0.29 -0.04 0.93 0.69 1dapB1 ILE 249 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.71 1dapB1 THR 250 H 0.06 0.74 0.42 -0.55 8.28 8.95 1dapB1 THR 250 HA 0.07 0.35 1.37 -0.75 4.39 5.43 1dapB1 THR 250 HB 0.03 -0.11 0.07 -0.04 4.32 4.26 1dapB1 THR 250 HG23 0.02 0.04 -0.19 -0.04 1.22 1.04 1dapB1 THR 251 H 0.11 0.56 0.46 -0.55 8.28 8.86 1dapB1 THR 251 HA 0.09 0.35 1.15 -0.75 4.39 5.23 1dapB1 THR 251 HB 0.07 0.03 0.17 -0.04 4.32 4.55 1dapB1 THR 251 HG23 0.06 -0.02 -0.13 -0.04 1.22 1.10 1dapB1 GLY 252 H 0.13 0.45 0.44 -0.55 8.43 8.90 1dapB1 GLY 252 HA2 0.11 0.10 0.61 -0.51 4.01 4.31 1dapB1 GLY 252 HA3 0.14 0.11 0.47 -0.51 4.01 4.21 1dapB1 ASP 253 H 0.10 0.34 0.24 -0.55 8.40 8.54 1dapB1 ASP 253 HA 0.16 0.39 1.20 -0.75 4.63 5.63 1dapB1 ASP 253 HB2 0.05 -0.02 -0.08 -0.04 2.71 2.62 1dapB1 ASP 253 HB3 0.06 -0.05 0.14 -0.04 2.70 2.81 1dapB1 THR 254 H 0.30 0.53 0.30 -0.55 8.28 8.86 1dapB1 THR 254 HA 0.13 0.16 0.76 -0.75 4.39 4.68 1dapB1 THR 254 HB 0.16 -0.08 0.20 -0.04 4.32 4.55 1dapB1 THR 254 HG23 0.04 0.02 -0.04 -0.04 1.22 1.21 1dapB1 GLY 255 H 0.18 0.14 0.10 -0.55 8.43 8.30 1dapB1 GLY 255 HA2 0.09 0.06 0.22 -0.51 4.01 3.86 1dapB1 GLY 255 HA3 0.16 0.02 0.43 -0.51 4.01 4.11 1dapB1 GLY 256 H 0.03 0.61 0.46 -0.55 8.43 8.99 1dapB1 GLY 256 HA2 -0.12 -0.02 0.36 -0.51 4.01 3.72 1dapB1 GLY 256 HA3 -0.28 0.14 0.86 -0.51 4.01 4.21 1dapB1 PHE 257 H 0.18 0.22 -0.13 -0.55 8.34 8.06 1dapB1 PHE 257 HA -0.06 0.21 0.95 -0.75 4.62 4.96 1dapB1 PHE 257 HB2 0.01 -0.13 -0.06 -0.04 3.15 2.94 1dapB1 PHE 257 HB3 -0.15 0.08 0.01 -0.04 3.06 2.96 1dapB1 PHE 257 HD2 -0.00 -0.08 -0.19 -0.04 7.28 6.97 1dapB1 PHE 257 HE2 0.01 0.00 -0.05 -0.04 7.38 7.30 1dapB1 PHE 257 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 1dapB1 ASN 258 H -0.03 0.16 0.17 -0.55 8.53 8.28 1dapB1 ASN 258 HA 0.01 0.39 1.38 -0.75 4.76 5.79 1dapB1 ASN 258 HB2 -0.03 -0.03 0.04 -0.04 2.88 2.82 1dapB1 ASN 258 HB3 0.01 0.04 0.04 -0.04 2.79 2.84 1dapB1 ASN 258 HD21 -0.02 0.01 -0.13 -0.04 7.03 6.85 1dapB1 ASN 258 HD22 -0.02 0.00 -0.04 -0.04 7.74 7.64 1dapB1 HIS 259 H 0.14 0.56 0.42 -0.55 8.41 8.99 1dapB1 HIS 259 HA 0.04 0.13 0.89 -0.75 4.63 4.93 1dapB1 HIS 259 HB2 0.04 -0.00 -0.04 -0.04 3.26 3.22 1dapB1 HIS 259 HB3 0.03 0.02 -0.04 -0.04 3.20 3.18 1dapB1 HIS 259 HD2 0.07 0.12 -0.24 -0.04 6.97 6.87 1dapB1 HIS 259 HE1 -0.02 -0.02 -0.11 -0.04 7.75 7.55 1dapB1 THR 260 H 0.10 0.25 0.20 -0.55 8.28 8.28 1dapB1 THR 260 HA 0.08 0.35 1.23 -0.75 4.39 5.29 1dapB1 THR 260 HB 0.05 -0.05 0.14 -0.04 4.32 4.41 1dapB1 THR 260 HG23 0.05 0.00 -0.07 -0.04 1.22 1.15 1dapB1 VAL 261 H 0.06 0.77 0.36 -0.55 8.24 8.88 1dapB1 VAL 261 HA 0.05 0.15 0.82 -0.75 4.13 4.40 1dapB1 VAL 261 HB 0.03 -0.03 0.16 -0.04 2.12 2.24 1dapB1 VAL 261 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.91 1dapB1 VAL 261 HG23 0.03 0.02 -0.09 -0.04 0.95 0.86 1dapB1 GLU 262 H 0.06 0.25 0.13 -0.55 8.60 8.50 1dapB1 GLU 262 HA 0.08 0.34 1.07 -0.75 4.29 5.03 1dapB1 GLU 262 HB2 0.06 -0.01 -0.01 -0.04 2.09 2.09 1dapB1 GLU 262 HB3 0.06 -0.03 -0.11 -0.04 1.99 1.86 1dapB1 GLU 262 HG2 0.10 0.09 0.11 -0.04 2.34 2.60 1dapB1 GLU 262 HG3 0.07 0.00 -0.05 -0.04 2.34 2.31 1dapB1 TYR 263 H 0.12 0.64 0.29 -0.55 8.29 8.79 1dapB1 TYR 263 HA -0.01 0.16 0.95 -0.75 4.56 4.91 1dapB1 TYR 263 HB2 0.01 0.06 -0.06 -0.04 3.06 3.02 1dapB1 TYR 263 HB3 -0.09 -0.08 0.19 -0.04 2.98 2.96 1dapB1 TYR 263 HD2 0.01 -0.01 -0.04 -0.04 7.15 7.06 1dapB1 TYR 263 HE2 0.33 -0.04 -0.09 -0.04 6.85 7.01 1dapB1 ILE 264 H -0.48 0.25 0.19 -0.55 8.25 7.66 1dapB1 ILE 264 HA -0.29 0.34 1.20 -0.75 4.18 4.68 1dapB1 ILE 264 HB -0.25 -0.01 -0.02 -0.04 1.89 1.56 1dapB1 ILE 264 HG12 -0.13 0.00 -0.56 -0.04 1.49 0.76 1dapB1 ILE 264 HG13 -0.12 0.04 -0.16 -0.04 1.21 0.92 1dapB1 ILE 264 HG23 -0.60 0.00 -0.07 -0.04 0.93 0.23 1dapB1 ILE 264 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.70 1dapB1 LEU 265 H -0.19 0.57 0.34 -0.55 8.37 8.54 1dapB1 LEU 265 HA -0.33 0.19 0.89 -0.75 4.35 4.34 1dapB1 LEU 265 HB2 -0.24 -0.11 0.17 -0.04 1.64 1.41 1dapB1 LEU 265 HB3 -0.60 -0.02 -0.04 -0.04 1.64 0.94 1dapB1 LEU 265 HG -0.00 -0.01 -0.36 -0.04 1.64 1.23 1dapB1 LEU 265 HD13 -0.19 -0.02 -0.08 -0.04 0.93 0.60 1dapB1 LEU 265 HD23 -0.42 0.06 0.05 -0.04 0.89 0.53 1dapB1 LYS 266 H -0.27 0.28 0.10 -0.55 8.42 7.98 1dapB1 LYS 266 HA -0.16 0.17 0.83 -0.75 4.32 4.40 1dapB1 LYS 266 HB2 -0.14 -0.01 0.04 -0.04 1.87 1.72 1dapB1 LYS 266 HB3 -0.11 0.00 0.09 -0.04 1.79 1.73 1dapB1 LYS 266 HG2 -0.07 0.05 0.06 -0.04 1.46 1.46 1dapB1 LYS 266 HG3 -0.08 0.01 -0.06 -0.04 1.46 1.29 1dapB1 LYS 266 HD2 -0.05 0.00 -0.03 -0.04 1.69 1.57 1dapB1 LYS 266 HD3 -0.06 -0.02 -0.06 -0.04 1.68 1.50 1dapB1 LYS 266 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1dapB1 LYS 266 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 1dapB1 LEU 267 H -0.20 0.66 0.29 -0.55 8.37 8.57 1dapB1 LEU 267 HA -0.18 0.19 1.09 -0.75 4.35 4.70 1dapB1 LEU 267 HB2 -0.22 -0.04 0.04 -0.04 1.64 1.38 1dapB1 LEU 267 HB3 -0.18 -0.05 -0.09 -0.04 1.64 1.28 1dapB1 LEU 267 HG -0.56 0.02 -0.18 -0.04 1.64 0.87 1dapB1 LEU 267 HD13 -1.02 -0.03 -0.13 -0.04 0.93 -0.29 1dapB1 LEU 267 HD23 -0.86 0.04 -0.16 -0.04 0.89 -0.12 1dapB1 ASP 268 H -0.06 0.20 0.18 -0.55 8.40 8.18 1dapB1 ASP 268 HA -0.02 0.12 0.51 -0.75 4.63 4.48 1dapB1 ASP 268 HB2 -0.02 -0.02 0.15 -0.04 2.71 2.78 1dapB1 ASP 268 HB3 -0.01 0.03 -0.03 -0.04 2.70 2.65 1dapB1 ARG 269 H 0.00 0.10 -0.07 -0.55 8.46 7.93 1dapB1 ARG 269 HA 0.03 0.26 0.72 -0.75 4.34 4.59 1dapB1 ARG 269 HB2 0.01 0.09 -0.06 -0.04 1.90 1.90 1dapB1 ARG 269 HB3 0.03 -0.08 0.17 -0.04 1.80 1.88 1dapB1 ARG 269 HG2 0.03 -0.23 -0.11 -0.04 1.67 1.32 1dapB1 ARG 269 HG3 0.02 0.07 0.09 -0.04 1.67 1.80 1dapB1 ARG 269 HD2 0.01 0.07 0.01 -0.04 3.22 3.26 1dapB1 ARG 269 HD3 0.01 0.00 0.00 -0.04 3.22 3.19 1dapB1 ASN 270 H 0.07 0.91 0.24 -0.55 8.53 9.20 1dapB1 ASN 270 HA 0.09 -0.04 0.34 -0.75 4.76 4.40 1dapB1 ASN 270 HB2 0.21 0.11 0.06 -0.04 2.88 3.21 1dapB1 ASN 270 HB3 0.16 0.04 0.21 -0.04 2.79 3.16 1dapB1 ASN 270 HD21 0.52 -0.15 0.10 -0.04 7.03 7.46 1dapB1 ASN 270 HD22 0.41 0.50 0.16 -0.04 7.74 8.76 1dapB1 PRO 271 HA 0.09 -0.01 0.28 -0.51 4.44 4.30 1dapB1 PRO 271 HB2 0.01 0.14 -0.17 -0.04 2.28 2.23 1dapB1 PRO 271 HB3 0.02 -0.08 -0.15 -0.04 2.02 1.76 1dapB1 PRO 271 HG2 0.02 0.11 -0.02 -0.04 2.03 2.10 1dapB1 PRO 271 HG3 0.03 0.04 0.02 -0.04 2.03 2.08 1dapB1 PRO 271 HD2 0.06 0.06 -0.13 -0.04 3.68 3.64 1dapB1 PRO 271 HD3 0.09 0.14 0.19 -0.04 3.65 4.03 1dapB1 ASP 272 H 0.06 0.24 -0.39 -0.55 8.40 7.76 1dapB1 ASP 272 HA 0.01 0.08 0.48 -0.75 4.63 4.45 1dapB1 ASP 272 HB2 0.05 0.18 0.18 -0.04 2.71 3.08 1dapB1 ASP 272 HB3 0.04 0.03 0.01 -0.04 2.70 2.75 1dapB1 PHE 273 H 0.18 0.40 0.02 -0.55 8.34 8.38 1dapB1 PHE 273 HA 0.00 0.14 0.46 -0.75 4.62 4.47 1dapB1 PHE 273 HB2 -0.07 0.01 0.10 -0.04 3.15 3.14 1dapB1 PHE 273 HB3 -0.09 0.01 0.15 -0.04 3.06 3.09 1dapB1 PHE 273 HD2 -0.02 -0.01 -0.09 -0.04 7.28 7.11 1dapB1 PHE 273 HE2 0.09 0.01 -0.05 -0.04 7.38 7.39 1dapB1 PHE 273 HZ 0.11 0.05 -0.02 -0.04 7.32 7.41 1dapB1 THR 274 H 0.24 0.51 0.02 -0.55 8.28 8.50 1dapB1 THR 274 HA 0.17 -0.07 0.32 -0.75 4.39 4.05 1dapB1 THR 274 HB 0.12 0.08 0.04 -0.04 4.32 4.52 1dapB1 THR 274 HG23 0.10 -0.03 -0.05 -0.04 1.22 1.20 1dapB1 ALA 275 H 0.00 0.51 -0.37 -0.55 8.40 7.99 1dapB1 ALA 275 HA -0.08 -0.04 0.35 -0.75 4.34 3.83 1dapB1 ALA 275 HB3 -0.07 0.05 -0.05 -0.04 1.41 1.31 1dapB1 SER 276 H -0.15 0.42 -0.23 -0.55 8.46 7.95 1dapB1 SER 276 HA -0.12 0.06 0.41 -0.75 4.49 4.09 1dapB1 SER 276 HB2 -0.34 -0.03 0.13 -0.04 3.95 3.68 1dapB1 SER 276 HB3 -0.12 0.00 0.11 -0.04 3.93 3.88 1dapB1 SER 277 H -0.29 0.49 -0.14 -0.55 8.46 7.98 1dapB1 SER 277 HA -0.02 0.05 0.35 -0.75 4.49 4.12 1dapB1 SER 277 HB2 -0.23 0.01 0.02 -0.04 3.95 3.71 1dapB1 SER 277 HB3 0.01 -0.03 0.11 -0.04 3.93 3.98 1dapB1 GLN 278 H 0.02 0.63 -0.04 -0.55 8.47 8.54 1dapB1 GLN 278 HA 0.20 -0.06 0.30 -0.75 4.36 4.05 1dapB1 GLN 278 HB2 0.05 -0.08 -0.04 -0.04 2.15 2.05 1dapB1 GLN 278 HB3 -0.06 0.14 0.08 -0.04 2.02 2.13 1dapB1 GLN 278 HG2 0.04 0.06 -0.28 -0.04 2.40 2.17 1dapB1 GLN 278 HG3 0.28 -0.04 -0.17 -0.04 2.39 2.41 1dapB1 GLN 278 HE21 0.15 0.05 -0.14 -0.04 6.97 7.00 1dapB1 GLN 278 HE22 0.27 0.32 -0.08 -0.04 7.69 8.17 1dapB1 ILE 279 H -0.08 0.56 -0.36 -0.55 8.25 7.82 1dapB1 ILE 279 HA 0.02 -0.01 0.33 -0.75 4.18 3.76 1dapB1 ILE 279 HB -0.09 0.17 0.11 -0.04 1.89 2.03 1dapB1 ILE 279 HG12 -0.39 -0.03 -0.08 -0.04 1.49 0.95 1dapB1 ILE 279 HG13 -0.47 -0.08 -0.04 -0.04 1.21 0.57 1dapB1 ILE 279 HG23 -0.00 0.00 -0.20 -0.04 0.93 0.69 1dapB1 ILE 279 HD13 -0.17 0.01 -0.22 -0.04 0.88 0.47 1dapB1 ALA 280 H 0.00 0.42 -0.05 -0.55 8.40 8.22 1dapB1 ALA 280 HA -0.03 0.13 0.46 -0.75 4.34 4.14 1dapB1 ALA 280 HB3 -0.15 0.00 0.14 -0.04 1.41 1.36 1dapB1 PHE 281 H 0.17 0.48 -0.06 -0.55 8.34 8.37 1dapB1 PHE 281 HA 0.03 0.02 0.44 -0.75 4.62 4.36 1dapB1 PHE 281 HB2 0.09 0.09 0.05 -0.04 3.15 3.34 1dapB1 PHE 281 HB3 0.07 -0.03 -0.03 -0.04 3.06 3.03 1dapB1 PHE 281 HD2 0.03 0.13 -0.05 -0.04 7.28 7.35 1dapB1 PHE 281 HE2 0.04 0.00 -0.03 -0.04 7.38 7.35 1dapB1 PHE 281 HZ 0.06 0.01 -0.04 -0.04 7.32 7.31 1dapB1 GLY 282 H 0.31 0.43 -0.50 -0.55 8.43 8.12 1dapB1 GLY 282 HA2 0.12 -0.03 0.36 -0.51 4.01 3.95 1dapB1 GLY 282 HA3 0.28 0.05 0.20 -0.51 4.01 4.03 1dapB1 ARG 283 H 0.10 0.42 -0.19 -0.55 8.46 8.25 1dapB1 ARG 283 HA 0.09 -0.02 0.38 -0.75 4.34 4.03 1dapB1 ARG 283 HB2 0.05 -0.08 0.07 -0.04 1.90 1.90 1dapB1 ARG 283 HB3 0.00 0.19 0.21 -0.04 1.80 2.16 1dapB1 ARG 283 HG2 -0.00 0.14 -0.24 -0.04 1.67 1.53 1dapB1 ARG 283 HG3 0.05 -0.09 -0.02 -0.04 1.67 1.57 1dapB1 ARG 283 HD2 -0.02 0.22 -0.36 -0.04 3.22 3.02 1dapB1 ARG 283 HD3 0.00 0.06 -0.45 -0.04 3.22 2.80 1dapB1 ALA 284 H -0.00 0.39 -0.20 -0.55 8.40 8.05 1dapB1 ALA 284 HA -0.08 0.13 0.22 -0.75 4.34 3.86 1dapB1 ALA 284 HB3 -0.04 -0.02 -0.08 -0.04 1.41 1.23 1dapB1 ALA 285 H 0.08 0.64 -0.22 -0.55 8.40 8.36 1dapB1 ALA 285 HA 0.02 -0.05 0.16 -0.75 4.34 3.71 1dapB1 ALA 285 HB3 0.07 0.02 0.02 -0.04 1.41 1.48 1dapB1 HIS 286 H 0.12 0.51 -0.21 -0.55 8.41 8.29 1dapB1 HIS 286 HA -0.00 0.03 0.41 -0.75 4.63 4.31 1dapB1 HIS 286 HB2 -0.01 -0.02 0.08 -0.04 3.26 3.28 1dapB1 HIS 286 HB3 0.00 0.14 0.16 -0.04 3.20 3.46 1dapB1 HIS 286 HD2 -0.00 0.05 0.12 -0.04 6.97 7.09 1dapB1 HIS 286 HE1 0.01 0.02 -0.02 -0.04 7.75 7.71 1dapB1 ARG 287 H -0.01 0.55 -0.20 -0.55 8.46 8.25 1dapB1 ARG 287 HA -0.18 -0.02 0.32 -0.75 4.34 3.71 1dapB1 ARG 287 HB2 -0.07 0.19 0.18 -0.04 1.90 2.16 1dapB1 ARG 287 HB3 -0.08 -0.11 -0.05 -0.04 1.80 1.52 1dapB1 ARG 287 HG2 -0.03 -0.09 0.02 -0.04 1.67 1.53 1dapB1 ARG 287 HG3 0.01 0.02 0.03 -0.04 1.67 1.69 1dapB1 ARG 287 HD2 -0.05 0.20 -0.06 -0.04 3.22 3.26 1dapB1 ARG 287 HD3 -0.07 -0.13 -0.01 -0.04 3.22 2.97 1dapB1 MET 288 H -0.08 0.68 -0.04 -0.55 8.47 8.48 1dapB1 MET 288 HA -0.09 -0.00 0.51 -0.75 4.52 4.18 1dapB1 MET 288 HB2 -0.10 0.10 -0.08 -0.04 2.15 2.03 1dapB1 MET 288 HB3 -0.17 -0.07 -0.05 -0.04 2.03 1.70 1dapB1 MET 288 HG2 -0.15 -0.09 -0.02 -0.04 2.63 2.32 1dapB1 MET 288 HG3 -0.11 0.38 -0.09 -0.04 2.56 2.70 1dapB1 MET 288 HE3 -0.07 -0.03 -0.26 -0.04 2.10 1.70 1dapB1 LYS 289 H -0.07 0.47 -0.32 -0.55 8.42 7.95 1dapB1 LYS 289 HA -0.01 0.24 0.54 -0.75 4.32 4.34 1dapB1 LYS 289 HB2 0.01 -0.06 0.12 -0.04 1.87 1.90 1dapB1 LYS 289 HB3 -0.06 0.09 0.23 -0.04 1.79 2.02 1dapB1 LYS 289 HG2 -0.01 -0.05 -0.10 -0.04 1.46 1.26 1dapB1 LYS 289 HG3 0.01 0.18 0.11 -0.04 1.46 1.72 1dapB1 LYS 289 HD2 0.05 -0.14 0.11 -0.04 1.69 1.66 1dapB1 LYS 289 HD3 0.06 -0.03 0.08 -0.04 1.68 1.75 1dapB1 LYS 289 HE2 0.03 0.11 0.03 -0.04 2.99 3.11 1dapB1 LYS 289 HE3 0.05 -0.03 0.04 -0.04 2.99 3.01 1dapB1 GLN 290 H -0.19 0.50 0.07 -0.55 8.47 8.30 1dapB1 GLN 290 HA -0.07 0.03 0.41 -0.75 4.36 3.97 1dapB1 GLN 290 HB2 -0.12 0.05 0.05 -0.04 2.15 2.10 1dapB1 GLN 290 HB3 -0.09 -0.07 0.09 -0.04 2.02 1.91 1dapB1 GLN 290 HG2 -0.48 0.47 0.24 -0.04 2.40 2.59 1dapB1 GLN 290 HG3 -0.36 -0.08 0.01 -0.04 2.39 1.91 1dapB1 GLN 290 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 1dapB1 GLN 290 HE22 -0.05 -0.03 0.01 -0.04 7.69 7.58 1dapB1 GLN 291 H -0.07 0.39 -0.49 -0.55 8.47 7.75 1dapB1 GLN 291 HA -0.02 -0.04 0.40 -0.75 4.36 3.94 1dapB1 GLN 291 HB2 -0.05 0.28 0.20 -0.04 2.15 2.54 1dapB1 GLN 291 HB3 -0.05 0.14 0.15 -0.04 2.02 2.22 1dapB1 GLN 291 HG2 -0.01 -0.03 0.14 -0.04 2.40 2.47 1dapB1 GLN 291 HG3 -0.00 -0.08 0.04 -0.04 2.39 2.31 1dapB1 GLN 291 HE21 -0.05 -0.07 -0.03 -0.04 6.97 6.78 1dapB1 GLN 291 HE22 -0.02 0.06 -0.07 -0.04 7.69 7.62 1dapB1 GLY 292 H -0.03 0.52 -0.78 -0.55 8.43 7.60 1dapB1 GLY 292 HA2 -0.00 0.01 0.30 -0.51 4.01 3.80 1dapB1 GLY 292 HA3 -0.00 0.04 0.82 -0.51 4.01 4.35 1dapB1 GLN 293 H -0.01 0.53 0.10 -0.55 8.47 8.55 1dapB1 GLN 293 HA 0.05 0.16 0.90 -0.75 4.36 4.73 1dapB1 GLN 293 HB2 0.01 -0.04 -0.24 -0.04 2.15 1.84 1dapB1 GLN 293 HB3 0.14 -0.08 -0.01 -0.04 2.02 2.03 1dapB1 GLN 293 HG2 0.01 0.00 -0.19 -0.04 2.40 2.18 1dapB1 GLN 293 HG3 -0.03 0.15 -0.12 -0.04 2.39 2.35 1dapB1 GLN 293 HE21 -0.17 -0.04 -0.05 -0.04 6.97 6.66 1dapB1 GLN 293 HE22 0.04 0.02 -0.05 -0.04 7.69 7.65 1dapB1 SER 294 H 0.15 0.21 0.15 -0.55 8.46 8.42 1dapB1 SER 294 HA 0.11 0.16 0.32 -0.75 4.49 4.33 1dapB1 SER 294 HB2 0.02 0.07 -0.21 -0.04 3.95 3.78 1dapB1 SER 294 HB3 0.03 0.17 -0.45 -0.04 3.93 3.64 1dapB1 GLY 295 H 0.01 0.66 0.23 -0.55 8.43 8.78 1dapB1 GLY 295 HA2 -0.14 -0.02 0.41 -0.51 4.01 3.76 1dapB1 GLY 295 HA3 -0.25 0.21 0.96 -0.51 4.01 4.42 1dapB1 ALA 296 H -0.40 0.16 0.23 -0.55 8.40 7.84 1dapB1 ALA 296 HA -0.15 0.32 0.94 -0.75 4.34 4.69 1dapB1 ALA 296 HB3 -0.18 -0.02 -0.12 -0.04 1.41 1.05 1dapB1 PHE 297 H 0.06 0.63 0.41 -0.55 8.34 8.90 1dapB1 PHE 297 HA -0.02 0.12 0.91 -0.75 4.62 4.88 1dapB1 PHE 297 HB2 0.01 -0.00 -0.12 -0.04 3.15 2.99 1dapB1 PHE 297 HB3 0.00 -0.02 -0.04 -0.04 3.06 2.96 1dapB1 PHE 297 HD2 -0.00 -0.01 -0.16 -0.04 7.28 7.06 1dapB1 PHE 297 HE2 -0.01 0.02 -0.25 -0.04 7.38 7.10 1dapB1 PHE 297 HZ -0.01 0.02 -0.21 -0.04 7.32 7.09 1dapB1 THR 298 H 0.13 0.14 0.13 -0.55 8.28 8.13 1dapB1 THR 298 HA 0.01 0.21 0.52 -0.75 4.39 4.37 1dapB1 THR 298 HB 0.04 0.06 0.11 -0.04 4.32 4.49 1dapB1 THR 298 HG23 0.03 -0.03 -0.04 -0.04 1.22 1.14 1dapB1 VAL 299 H -0.06 0.20 0.10 -0.55 8.24 7.93 1dapB1 VAL 299 HA -0.03 0.19 0.51 -0.75 4.13 4.05 1dapB1 VAL 299 HB 0.06 0.05 0.07 -0.04 2.12 2.26 1dapB1 VAL 299 HG13 -0.80 0.02 -0.04 -0.04 0.97 0.11 1dapB1 VAL 299 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 1dapB1 LEU 300 H 0.02 -0.00 -0.37 -0.55 8.37 7.46 1dapB1 LEU 300 HA -0.01 0.14 0.40 -0.75 4.35 4.12 1dapB1 LEU 300 HB2 0.01 0.01 -0.08 -0.04 1.64 1.54 1dapB1 LEU 300 HB3 -0.04 0.07 0.06 -0.04 1.64 1.69 1dapB1 LEU 300 HG 0.00 -0.15 -0.02 -0.04 1.64 1.43 1dapB1 LEU 300 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 1dapB1 LEU 300 HD23 -0.02 0.01 -0.17 -0.04 0.89 0.66 1dapB1 GLU 301 H 0.06 0.24 -0.70 -0.55 8.60 7.66 1dapB1 GLU 301 HA 0.03 0.21 0.50 -0.75 4.29 4.28 1dapB1 GLU 301 HB2 0.16 0.06 0.00 -0.04 2.09 2.28 1dapB1 GLU 301 HB3 0.13 0.06 0.08 -0.04 1.99 2.23 1dapB1 GLU 301 HG2 0.09 0.09 -0.11 -0.04 2.34 2.37 1dapB1 GLU 301 HG3 0.06 -0.17 -0.29 -0.04 2.34 1.90 1dapB1 VAL 302 H 0.07 0.31 -0.39 -0.55 8.24 7.67 1dapB1 VAL 302 HA -0.05 0.17 0.92 -0.75 4.13 4.41 1dapB1 VAL 302 HB -0.02 0.05 -0.21 -0.04 2.12 1.90 1dapB1 VAL 302 HG13 0.33 -0.02 -0.06 -0.04 0.97 1.17 1dapB1 VAL 302 HG23 -0.05 0.01 -0.17 -0.04 0.95 0.70 1dapB1 ALA 303 H -0.04 0.16 0.06 -0.55 8.40 8.04 1dapB1 ALA 303 HA 0.08 0.12 0.48 -0.75 4.34 4.26 1dapB1 ALA 303 HB3 0.11 0.01 0.06 -0.04 1.41 1.54 1dapB1 PRO 304 HA 0.00 0.10 0.27 -0.51 4.44 4.31 1dapB1 PRO 304 HB2 0.09 0.03 -0.04 -0.04 2.28 2.32 1dapB1 PRO 304 HB3 0.09 0.03 0.07 -0.04 2.02 2.18 1dapB1 PRO 304 HG2 0.13 0.03 0.07 -0.04 2.03 2.22 1dapB1 PRO 304 HG3 0.18 0.07 0.08 -0.04 2.03 2.32 1dapB1 PRO 304 HD2 0.14 0.07 0.22 -0.04 3.68 4.07 1dapB1 PRO 304 HD3 0.13 0.27 0.24 -0.04 3.65 4.25 1dapB1 TYR 305 H 0.25 0.11 -0.32 -0.55 8.29 7.78 1dapB1 TYR 305 HA -0.01 0.07 0.25 -0.75 4.56 4.12 1dapB1 TYR 305 HB2 -0.01 0.01 0.07 -0.04 3.06 3.10 1dapB1 TYR 305 HB3 -0.00 -0.02 0.04 -0.04 2.98 2.95 1dapB1 TYR 305 HD2 -0.00 -0.03 -0.11 -0.04 7.15 6.97 1dapB1 TYR 305 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.75 1dapB1 LEU 306 H -0.45 0.42 -0.49 -0.55 8.37 7.30 1dapB1 LEU 306 HA -0.46 0.11 0.35 -0.75 4.35 3.59 1dapB1 LEU 306 HB2 -0.29 0.11 -0.01 -0.04 1.64 1.40 1dapB1 LEU 306 HB3 -0.24 -0.01 0.01 -0.04 1.64 1.35 1dapB1 LEU 306 HG -1.13 -0.13 -0.06 -0.04 1.64 0.28 1dapB1 LEU 306 HD13 -0.22 -0.01 0.01 -0.04 0.93 0.67 1dapB1 LEU 306 HD23 -0.29 0.02 -0.05 -0.04 0.89 0.53 1dapB1 LEU 307 H -0.18 0.36 -0.32 -0.55 8.37 7.69 1dapB1 LEU 307 HA -0.18 0.15 0.40 -0.75 4.35 3.97 1dapB1 LEU 307 HB2 -0.14 0.03 -0.10 -0.04 1.64 1.38 1dapB1 LEU 307 HB3 -0.24 -0.12 0.02 -0.04 1.64 1.25 1dapB1 LEU 307 HG -0.23 0.17 0.03 -0.04 1.64 1.57 1dapB1 LEU 307 HD13 -0.79 -0.04 -0.08 -0.04 0.93 -0.02 1dapB1 LEU 307 HD23 -0.43 -0.03 -0.21 -0.04 0.89 0.18 1dapB1 SER 308 H -0.05 0.26 -0.35 -0.55 8.46 7.77 1dapB1 SER 308 HA -0.02 0.12 0.53 -0.75 4.49 4.37 1dapB1 SER 308 HB2 0.01 -0.05 0.02 -0.04 3.95 3.89 1dapB1 SER 308 HB3 0.04 0.17 0.09 -0.04 3.93 4.19 1dapB1 PRO 309 HA 0.02 0.14 0.44 -0.51 4.44 4.53 1dapB1 PRO 309 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 1dapB1 PRO 309 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 1dapB1 PRO 309 HG2 0.01 -0.01 0.09 -0.04 2.03 2.08 1dapB1 PRO 309 HG3 0.00 0.05 0.11 -0.04 2.03 2.15 1dapB1 PRO 309 HD2 0.00 0.01 0.23 -0.04 3.68 3.88 1dapB1 PRO 309 HD3 -0.01 0.30 0.28 -0.04 3.65 4.18 1dapB1 GLU 310 H 0.02 -0.01 -0.41 -0.55 8.60 7.66 1dapB1 GLU 310 HA 0.02 0.14 0.53 -0.75 4.29 4.23 1dapB1 GLU 310 HB2 0.03 0.04 -0.26 -0.04 2.09 1.86 1dapB1 GLU 310 HB3 0.02 -0.06 0.00 -0.04 1.99 1.91 1dapB1 GLU 310 HG2 0.02 -0.09 -0.03 -0.04 2.34 2.20 1dapB1 GLU 310 HG3 0.02 0.00 -0.05 -0.04 2.34 2.27 1dapB1 ASN 311 H 0.02 0.10 0.15 -0.55 8.53 8.25 1dapB1 ASN 311 HA 0.04 0.14 0.41 -0.75 4.76 4.60 1dapB1 ASN 311 HB2 0.02 0.12 0.16 -0.04 2.88 3.14 1dapB1 ASN 311 HB3 0.01 -0.20 0.03 -0.04 2.79 2.59 1dapB1 ASN 311 HD21 0.01 0.04 0.04 -0.04 7.03 7.08 1dapB1 ASN 311 HD22 0.02 0.09 0.05 -0.04 7.74 7.86 1dapB1 LEU 312 H 0.04 0.22 0.18 -0.55 8.37 8.26 1dapB1 LEU 312 HA 0.00 0.12 0.36 -0.75 4.35 4.08 1dapB1 LEU 312 HB2 -0.14 0.12 0.12 -0.04 1.64 1.70 1dapB1 LEU 312 HB3 -0.09 -0.01 0.15 -0.04 1.64 1.65 1dapB1 LEU 312 HG -0.16 -0.02 -0.23 -0.04 1.64 1.19 1dapB1 LEU 312 HD13 -0.31 -0.01 0.01 -0.04 0.93 0.58 1dapB1 LEU 312 HD23 -0.47 0.02 -0.02 -0.04 0.89 0.38 1dapB1 ASP 313 H -0.02 0.14 -0.06 -0.55 8.40 7.91 1dapB1 ASP 313 HA -0.03 0.09 0.39 -0.75 4.63 4.33 1dapB1 ASP 313 HB2 -0.01 -0.02 0.05 -0.04 2.71 2.68 1dapB1 ASP 313 HB3 -0.01 0.06 -0.00 -0.04 2.70 2.70 1dapB1 ASP 314 H 0.00 0.18 -0.32 -0.55 8.40 7.71 1dapB1 ASP 314 HA -0.00 0.09 0.49 -0.75 4.63 4.45 1dapB1 ASP 314 HB2 0.01 0.16 -0.01 -0.04 2.71 2.83 1dapB1 ASP 314 HB3 0.01 0.02 -0.07 -0.04 2.70 2.61 1dapB1 LEU 315 H 0.01 0.42 -0.18 -0.55 8.37 8.07 1dapB1 LEU 315 HA 0.01 0.03 0.46 -0.75 4.35 4.10 1dapB1 LEU 315 HB2 0.02 0.10 0.17 -0.04 1.64 1.89 1dapB1 LEU 315 HB3 0.02 -0.03 -0.04 -0.04 1.64 1.56 1dapB1 LEU 315 HG 0.04 -0.04 -0.02 -0.04 1.64 1.57 1dapB1 LEU 315 HD13 0.03 0.03 -0.16 -0.04 0.93 0.79 1dapB1 LEU 315 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.87 1dapB1 ILE 316 H -0.02 0.56 -0.15 -0.55 8.25 8.10 1dapB1 ILE 316 HA -0.01 0.00 0.29 -0.75 4.18 3.70 1dapB1 ILE 316 HB -0.03 0.03 0.13 -0.04 1.89 1.97 1dapB1 ILE 316 HG12 -0.04 -0.02 -0.01 -0.04 1.49 1.37 1dapB1 ILE 316 HG13 -0.05 -0.01 -0.01 -0.04 1.21 1.10 1dapB1 ILE 316 HG23 -0.02 0.00 -0.19 -0.04 0.93 0.68 1dapB1 ILE 316 HD13 -0.09 -0.03 -0.14 -0.04 0.88 0.59 1dapB1 ALA 317 H -0.01 0.42 -0.16 -0.55 8.40 8.10 1dapB1 ALA 317 HA -0.01 0.02 0.48 -0.75 4.34 4.07 1dapB1 ALA 317 HB3 -0.00 -0.00 0.16 -0.04 1.41 1.52 1dapB1 ARG 318 H 0.00 0.55 -0.16 -0.55 8.46 8.29 1dapB1 ARG 318 HA 0.00 0.21 0.81 -0.75 4.34 4.60 1dapB1 ARG 318 HB2 0.00 -0.08 0.01 -0.04 1.90 1.79 1dapB1 ARG 318 HB3 0.01 0.13 0.11 -0.04 1.80 2.00 1dapB1 ARG 318 HG2 0.01 0.05 -0.58 -0.04 1.67 1.10 1dapB1 ARG 318 HG3 0.00 -0.03 -0.00 -0.04 1.67 1.60 1dapB1 ARG 318 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 1dapB1 ARG 318 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.12 1dapB1 ASP 319 H 0.00 0.64 0.07 -0.55 8.40 8.56 1dapB1 ASP 319 HA 0.01 0.19 0.95 -0.75 4.63 5.02 1dapB1 ASP 319 HB2 0.01 0.10 0.03 -0.04 2.71 2.81 1dapB1 ASP 319 HB3 0.01 -0.08 0.01 -0.04 2.70 2.61 1dapB1 VAL 320 H -0.00 0.28 -0.10 -0.55 8.24 7.86 1dapB1 VAL 320 HA -0.00 0.12 0.50 -0.75 4.13 3.99 1dapB1 VAL 320 HB -0.01 0.23 0.12 -0.04 2.12 2.42 1dapB1 VAL 320 HG13 -0.01 -0.02 0.03 -0.04 0.97 0.93 1dapB1 VAL 320 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.85