============================================================================= 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 1.370 69.152 11.752 -99.200 -91.000 PHE 34 1.000 11.326 68.415 4.551 -99.200 -91.000 PHE 47 1.000 12.017 73.577 6.269 -99.200 -91.000 HIS 55 0.900 15.293 71.870 4.391 -99.200 -91.000 PHE 63 1.000 10.540 60.137 13.638 -99.200 -91.000 PHE 79 1.000 9.491 61.429 0.855 -99.200 -91.000 PHE 82 1.000 16.311 63.089 -1.207 -99.200 -91.000 TYR 89 0.840 2.226 50.052 3.048 -99.200 -91.000 HIS 92 0.900 -1.152 43.645 8.629 -99.200 -91.000 HIS 98 0.900 6.903 50.152 2.034 -99.200 -91.000 TRP 119 1.040 -2.028 50.145 17.410 -99.200 -91.000 TRP6 119 1.020 -3.858 48.614 17.519 -99.200 -91.000 PHE 124 1.000 -1.870 43.981 19.288 -99.200 -91.000 TYR 130 0.840 10.578 38.219 21.328 -99.200 -91.000 HIS 138 0.900 2.542 28.374 17.510 -99.200 -91.000 HIS 141 0.900 -7.096 31.905 18.518 -99.200 -91.000 PHE 143 1.000 -9.663 37.396 20.413 -99.200 -91.000 TRP 144 1.040 -6.754 44.216 15.536 -99.200 -91.000 TRP6 144 1.020 -7.051 42.171 14.428 -99.200 -91.000 HIS 152 0.900 -16.799 47.394 9.920 -99.200 -91.000 TYR 168 0.840 -16.784 53.486 19.828 -99.200 -91.000 HIS 193 0.900 -12.706 40.931 16.731 -99.200 -91.000 PHE 198 1.000 -22.300 54.264 21.179 -99.200 -91.000 HIS 206 0.900 -33.874 57.312 15.930 -99.200 -91.000 TYR 219 0.840 -18.567 47.993 4.486 -99.200 -91.000 PHE 220 1.000 -22.287 47.865 10.675 -99.200 -91.000 TYR 223 0.840 -19.088 40.662 12.128 -99.200 -91.000 PHE 229 1.000 -31.164 54.829 15.785 -99.200 -91.000 PHE 235 1.000 -21.122 61.191 17.001 -99.200 -91.000 HIS 239 0.900 -19.859 58.007 21.710 -99.200 -91.000 HIS 244 0.900 -8.656 49.904 17.424 -99.200 -91.000 HIS 247 0.900 -7.453 41.412 25.062 -99.200 -91.000 PHE 257 1.000 2.179 18.911 33.182 -99.200 -91.000 HIS 259 0.900 3.221 25.708 29.620 -99.200 -91.000 TYR 263 0.840 1.788 43.350 23.851 -99.200 -91.000 PHE 273 1.000 1.492 51.947 22.321 -99.200 -91.000 PHE 281 1.000 10.489 49.512 16.295 -99.200 -91.000 HIS 286 0.900 21.516 58.788 14.581 -99.200 -91.000 PHE 297 1.000 17.945 46.274 8.184 -99.200 -91.000 TYR 305 0.840 21.339 46.899 21.891 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dapA1 MET 1 HA 0.02 -0.03 0.14 -0.75 4.52 3.90 1dapA1 THR 2 H 0.04 0.25 0.04 -0.55 8.28 8.06 1dapA1 THR 2 HA 0.07 0.03 0.36 -0.75 4.39 4.09 1dapA1 THR 2 HB 0.06 -0.06 0.06 -0.04 4.32 4.34 1dapA1 THR 2 HG23 0.08 0.02 0.05 -0.04 1.22 1.33 1dapA1 ASN 3 H 0.02 0.09 -0.10 -0.55 8.53 7.99 1dapA1 ASN 3 HA 0.00 -0.00 -0.09 -0.75 4.76 3.91 1dapA1 ASN 3 HB2 0.01 0.20 0.01 -0.04 2.88 3.06 1dapA1 ASN 3 HB3 0.01 -0.08 0.12 -0.04 2.79 2.80 1dapA1 ASN 3 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 1dapA1 ASN 3 HD22 0.01 0.10 0.07 -0.04 7.74 7.88 1dapA1 ILE 4 H -0.05 0.03 -0.25 -0.55 8.25 7.42 1dapA1 ILE 4 HA -0.26 0.02 0.33 -0.75 4.18 3.52 1dapA1 ILE 4 HB -0.10 -0.03 0.12 -0.04 1.89 1.84 1dapA1 ILE 4 HG12 -0.42 0.01 0.05 -0.04 1.49 1.08 1dapA1 ILE 4 HG13 -0.05 0.01 0.10 -0.04 1.21 1.23 1dapA1 ILE 4 HG23 -0.51 -0.01 -0.15 -0.04 0.93 0.22 1dapA1 ILE 4 HD13 0.04 -0.01 0.01 -0.04 0.88 0.88 1dapA1 ARG 5 H -0.10 0.12 0.26 -0.55 8.46 8.18 1dapA1 ARG 5 HA 0.00 0.20 0.76 -0.75 4.34 4.55 1dapA1 ARG 5 HB2 -0.01 -0.17 0.27 -0.04 1.90 1.95 1dapA1 ARG 5 HB3 0.03 0.17 0.23 -0.04 1.80 2.19 1dapA1 ARG 5 HG2 0.02 -0.03 0.11 -0.04 1.67 1.73 1dapA1 ARG 5 HG3 -0.01 0.11 0.14 -0.04 1.67 1.87 1dapA1 ARG 5 HD2 0.02 0.06 0.06 -0.04 3.22 3.31 1dapA1 ARG 5 HD3 0.01 -0.04 0.02 -0.04 3.22 3.18 1dapA1 VAL 6 H 0.04 0.64 0.48 -0.55 8.24 8.85 1dapA1 VAL 6 HA -0.04 0.31 1.09 -0.75 4.13 4.73 1dapA1 VAL 6 HB 0.15 -0.04 -0.05 -0.04 2.12 2.15 1dapA1 VAL 6 HG13 0.07 0.05 -0.19 -0.04 0.97 0.85 1dapA1 VAL 6 HG23 0.19 0.01 -0.27 -0.04 0.95 0.84 1dapA1 ALA 7 H 0.02 0.55 0.44 -0.55 8.40 8.87 1dapA1 ALA 7 HA 0.15 0.15 0.97 -0.75 4.34 4.86 1dapA1 ALA 7 HB3 0.25 0.02 -0.17 -0.04 1.41 1.46 1dapA1 ILE 8 H 0.17 0.48 0.32 -0.55 8.25 8.66 1dapA1 ILE 8 HA 0.22 0.21 0.92 -0.75 4.18 4.78 1dapA1 ILE 8 HB 0.15 -0.03 0.15 -0.04 1.89 2.12 1dapA1 ILE 8 HG12 0.20 0.01 -0.11 -0.04 1.49 1.55 1dapA1 ILE 8 HG13 0.21 -0.03 -0.23 -0.04 1.21 1.12 1dapA1 ILE 8 HG23 0.16 -0.02 -0.20 -0.04 0.93 0.82 1dapA1 ILE 8 HD13 0.12 0.03 -0.05 -0.04 0.88 0.94 1dapA1 VAL 9 H 0.07 0.92 0.39 -0.55 8.24 9.07 1dapA1 VAL 9 HA 0.11 0.26 1.20 -0.75 4.13 4.95 1dapA1 VAL 9 HB -0.23 -0.08 0.21 -0.04 2.12 1.98 1dapA1 VAL 9 HG13 -0.32 -0.02 -0.05 -0.04 0.97 0.54 1dapA1 VAL 9 HG23 -0.30 0.03 -0.18 -0.04 0.95 0.46 1dapA1 GLY 10 H 0.11 0.54 0.15 -0.55 8.43 8.69 1dapA1 GLY 10 HA2 0.09 -0.06 0.34 -0.51 4.01 3.87 1dapA1 GLY 10 HA3 0.06 0.01 0.30 -0.51 4.01 3.87 1dapA1 TYR 11 H 0.16 0.09 0.02 -0.55 8.29 8.02 1dapA1 TYR 11 HA 0.02 0.27 1.05 -0.75 4.56 5.15 1dapA1 TYR 11 HB2 0.01 0.00 -0.17 -0.04 3.06 2.86 1dapA1 TYR 11 HB3 0.01 -0.03 0.11 -0.04 2.98 3.02 1dapA1 TYR 11 HD2 0.00 -0.01 -0.10 -0.04 7.15 7.00 1dapA1 TYR 11 HE2 -0.01 0.03 -0.12 -0.04 6.85 6.70 1dapA1 GLY 12 H -0.03 0.14 -0.15 -0.55 8.43 7.84 1dapA1 GLY 12 HA2 -0.06 0.28 0.78 -0.51 4.01 4.50 1dapA1 GLY 12 HA3 -0.03 -0.02 0.38 -0.51 4.01 3.83 1dapA1 ASN 13 H -0.04 0.17 0.16 -0.55 8.53 8.28 1dapA1 ASN 13 HA -0.09 0.17 0.40 -0.75 4.76 4.48 1dapA1 ASN 13 HB2 -0.00 -0.09 0.17 -0.04 2.88 2.91 1dapA1 ASN 13 HB3 -0.01 0.04 0.01 -0.04 2.79 2.79 1dapA1 ASN 13 HD21 0.01 0.09 0.07 -0.04 7.03 7.16 1dapA1 ASN 13 HD22 0.01 -0.06 0.11 -0.04 7.74 7.76 1dapA1 LEU 14 H -0.02 0.10 -0.04 -0.55 8.37 7.86 1dapA1 LEU 14 HA -0.01 0.09 0.42 -0.75 4.35 4.09 1dapA1 LEU 14 HB2 0.01 -0.02 0.11 -0.04 1.64 1.70 1dapA1 LEU 14 HB3 -0.00 0.00 0.06 -0.04 1.64 1.66 1dapA1 LEU 14 HG -0.00 0.04 -0.29 -0.04 1.64 1.35 1dapA1 LEU 14 HD13 0.02 0.01 -0.06 -0.04 0.93 0.87 1dapA1 LEU 14 HD23 0.03 0.01 -0.03 -0.04 0.89 0.87 1dapA1 GLY 15 H -0.06 0.00 -0.21 -0.55 8.43 7.62 1dapA1 GLY 15 HA2 -0.00 0.06 0.41 -0.51 4.01 3.97 1dapA1 GLY 15 HA3 -0.06 0.16 0.33 -0.51 4.01 3.93 1dapA1 ARG 16 H -0.25 0.33 -0.59 -0.55 8.46 7.40 1dapA1 ARG 16 HA -0.27 0.06 0.34 -0.75 4.34 3.72 1dapA1 ARG 16 HB2 -0.17 0.07 0.05 -0.04 1.90 1.81 1dapA1 ARG 16 HB3 -0.16 -0.01 -0.03 -0.04 1.80 1.56 1dapA1 ARG 16 HG2 -1.22 -0.06 -0.15 -0.04 1.67 0.21 1dapA1 ARG 16 HG3 -0.43 0.48 -0.13 -0.04 1.67 1.54 1dapA1 ARG 16 HD2 -0.19 -0.02 -0.09 -0.04 3.22 2.88 1dapA1 ARG 16 HD3 -0.13 -0.05 -0.08 -0.04 3.22 2.91 1dapA1 SER 17 H -0.09 0.39 -0.11 -0.55 8.46 8.10 1dapA1 SER 17 HA -0.04 0.04 0.46 -0.75 4.49 4.20 1dapA1 SER 17 HB2 -0.04 0.13 0.22 -0.04 3.95 4.22 1dapA1 SER 17 HB3 -0.03 0.04 -0.07 -0.04 3.93 3.83 1dapA1 VAL 18 H -0.07 0.46 -0.17 -0.55 8.24 7.91 1dapA1 VAL 18 HA -0.15 0.05 0.26 -0.75 4.13 3.53 1dapA1 VAL 18 HB -0.07 0.06 0.11 -0.04 2.12 2.18 1dapA1 VAL 18 HG13 -0.32 0.01 -0.18 -0.04 0.97 0.43 1dapA1 VAL 18 HG23 -0.19 0.01 -0.06 -0.04 0.95 0.67 1dapA1 GLU 19 H 0.00 0.41 -0.15 -0.55 8.60 8.32 1dapA1 GLU 19 HA 0.04 0.00 0.25 -0.75 4.29 3.83 1dapA1 GLU 19 HB2 0.19 0.02 0.10 -0.04 2.09 2.36 1dapA1 GLU 19 HB3 0.08 0.16 0.14 -0.04 1.99 2.33 1dapA1 GLU 19 HG2 0.06 0.04 -0.38 -0.04 2.34 2.02 1dapA1 GLU 19 HG3 0.07 -0.03 -0.03 -0.04 2.34 2.31 1dapA1 LYS 20 H -0.00 0.47 -0.27 -0.55 8.42 8.06 1dapA1 LYS 20 HA 0.01 0.03 0.44 -0.75 4.32 4.05 1dapA1 LYS 20 HB2 0.00 -0.05 0.10 -0.04 1.87 1.88 1dapA1 LYS 20 HB3 -0.01 0.17 0.18 -0.04 1.79 2.09 1dapA1 LYS 20 HG2 -0.02 0.06 -0.19 -0.04 1.46 1.27 1dapA1 LYS 20 HG3 -0.01 -0.02 -0.14 -0.04 1.46 1.25 1dapA1 LYS 20 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.60 1dapA1 LYS 20 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 1dapA1 LYS 20 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1dapA1 LYS 20 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 1dapA1 LEU 21 H -0.04 0.47 -0.28 -0.55 8.37 7.97 1dapA1 LEU 21 HA -0.03 0.10 0.64 -0.75 4.35 4.31 1dapA1 LEU 21 HB2 -0.08 0.05 0.01 -0.04 1.64 1.57 1dapA1 LEU 21 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.51 1dapA1 LEU 21 HG -0.04 0.14 0.01 -0.04 1.64 1.71 1dapA1 LEU 21 HD13 -0.05 -0.07 -0.05 -0.04 0.93 0.72 1dapA1 LEU 21 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.73 1dapA1 ILE 22 H -0.04 0.50 -0.10 -0.55 8.25 8.07 1dapA1 ILE 22 HA -0.01 0.02 0.51 -0.75 4.18 3.94 1dapA1 ILE 22 HB 0.01 0.12 0.08 -0.04 1.89 2.06 1dapA1 ILE 22 HG12 -0.01 -0.02 -0.05 -0.04 1.49 1.37 1dapA1 ILE 22 HG13 -0.09 0.08 -0.09 -0.04 1.21 1.08 1dapA1 ILE 22 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 1dapA1 ILE 22 HD13 0.15 -0.02 -0.18 -0.04 0.88 0.79 1dapA1 ALA 23 H -0.00 0.25 -0.29 -0.55 8.40 7.81 1dapA1 ALA 23 HA 0.01 0.07 0.39 -0.75 4.34 4.05 1dapA1 ALA 23 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1dapA1 LYS 24 H -0.01 0.42 -0.58 -0.55 8.42 7.69 1dapA1 LYS 24 HA -0.00 0.13 0.82 -0.75 4.32 4.52 1dapA1 LYS 24 HB2 -0.02 0.13 0.10 -0.04 1.87 2.04 1dapA1 LYS 24 HB3 -0.01 -0.08 0.17 -0.04 1.79 1.83 1dapA1 LYS 24 HG2 -0.01 0.02 -0.07 -0.04 1.46 1.37 1dapA1 LYS 24 HG3 -0.01 0.02 -0.05 -0.04 1.46 1.38 1dapA1 LYS 24 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1dapA1 LYS 24 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1dapA1 LYS 24 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 1dapA1 LYS 24 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1dapA1 GLN 25 H 0.00 0.62 -0.21 -0.55 8.47 8.33 1dapA1 GLN 25 HA -0.00 0.14 0.90 -0.75 4.36 4.64 1dapA1 GLN 25 HB2 0.01 0.09 0.15 -0.04 2.15 2.36 1dapA1 GLN 25 HB3 0.01 -0.12 0.07 -0.04 2.02 1.94 1dapA1 GLN 25 HG2 -0.01 0.14 0.06 -0.04 2.40 2.55 1dapA1 GLN 25 HG3 0.01 -0.09 -0.03 -0.04 2.39 2.23 1dapA1 GLN 25 HE21 -0.03 -0.05 -0.10 -0.04 6.97 6.74 1dapA1 GLN 25 HE22 -0.03 0.21 -0.19 -0.04 7.69 7.64 1dapA1 PRO 26 HA 0.01 0.16 0.60 -0.51 4.44 4.69 1dapA1 PRO 26 HB2 0.01 0.02 -0.06 -0.04 2.28 2.21 1dapA1 PRO 26 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 1dapA1 PRO 26 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 1dapA1 PRO 26 HG3 0.01 0.02 0.05 -0.04 2.03 2.06 1dapA1 PRO 26 HD2 0.00 0.06 0.26 -0.04 3.68 3.97 1dapA1 PRO 26 HD3 0.00 0.22 0.13 -0.04 3.65 3.96 1dapA1 ASP 27 H 0.01 0.07 -0.21 -0.55 8.40 7.73 1dapA1 ASP 27 HA 0.01 0.28 0.99 -0.75 4.63 5.16 1dapA1 ASP 27 HB2 0.02 -0.07 0.16 -0.04 2.71 2.78 1dapA1 ASP 27 HB3 0.02 0.04 -0.11 -0.04 2.70 2.62 1dapA1 MET 28 H 0.02 0.29 -0.19 -0.55 8.47 8.04 1dapA1 MET 28 HA 0.01 0.33 0.85 -0.75 4.52 4.96 1dapA1 MET 28 HB2 0.05 -0.02 -0.06 -0.04 2.15 2.08 1dapA1 MET 28 HB3 0.07 0.06 -0.06 -0.04 2.03 2.06 1dapA1 MET 28 HG2 0.04 0.15 -0.43 -0.04 2.63 2.34 1dapA1 MET 28 HG3 0.04 -0.14 -0.21 -0.04 2.56 2.21 1dapA1 MET 28 HE3 0.11 0.01 -0.11 -0.04 2.10 2.07 1dapA1 ASP 29 H 0.02 0.60 -0.03 -0.55 8.40 8.43 1dapA1 ASP 29 HA 0.03 0.15 0.98 -0.75 4.63 5.03 1dapA1 ASP 29 HB2 0.02 0.08 0.10 -0.04 2.71 2.88 1dapA1 ASP 29 HB3 0.03 -0.03 -0.13 -0.04 2.70 2.53 1dapA1 LEU 30 H 0.04 0.17 0.11 -0.55 8.37 8.14 1dapA1 LEU 30 HA 0.08 0.15 0.55 -0.75 4.35 4.38 1dapA1 LEU 30 HB2 0.04 0.02 0.13 -0.04 1.64 1.78 1dapA1 LEU 30 HB3 0.03 -0.00 0.16 -0.04 1.64 1.79 1dapA1 LEU 30 HG 0.07 0.00 -0.04 -0.04 1.64 1.63 1dapA1 LEU 30 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.87 1dapA1 LEU 30 HD23 0.10 -0.08 -0.03 -0.04 0.89 0.84 1dapA1 VAL 31 H 0.09 0.78 0.49 -0.55 8.24 9.05 1dapA1 VAL 31 HA 0.08 0.15 0.56 -0.75 4.13 4.16 1dapA1 VAL 31 HB 0.10 -0.02 0.09 -0.04 2.12 2.25 1dapA1 VAL 31 HG13 0.07 0.14 0.07 -0.04 0.97 1.21 1dapA1 VAL 31 HG23 0.18 -0.02 -0.14 -0.04 0.95 0.93 1dapA1 GLY 32 H 0.06 0.06 -0.06 -0.55 8.43 7.94 1dapA1 GLY 32 HA2 -0.10 0.01 0.31 -0.51 4.01 3.72 1dapA1 GLY 32 HA3 -0.03 0.23 0.80 -0.51 4.01 4.50 1dapA1 ILE 33 H -0.36 0.80 0.31 -0.55 8.25 8.46 1dapA1 ILE 33 HA -0.02 0.17 1.08 -0.75 4.18 4.65 1dapA1 ILE 33 HB -0.27 0.04 -0.02 -0.04 1.89 1.60 1dapA1 ILE 33 HG12 0.03 -0.01 -0.11 -0.04 1.49 1.37 1dapA1 ILE 33 HG13 -0.09 -0.04 -0.46 -0.04 1.21 0.58 1dapA1 ILE 33 HG23 -0.09 -0.03 -0.28 -0.04 0.93 0.49 1dapA1 ILE 33 HD13 -0.43 0.00 -0.17 -0.04 0.88 0.24 1dapA1 PHE 34 H 0.18 0.74 0.29 -0.55 8.34 8.99 1dapA1 PHE 34 HA 0.06 0.27 0.85 -0.75 4.62 5.04 1dapA1 PHE 34 HB2 -0.01 0.01 0.14 -0.04 3.15 3.24 1dapA1 PHE 34 HB3 0.03 -0.09 -0.08 -0.04 3.06 2.88 1dapA1 PHE 34 HD2 0.01 -0.00 -0.40 -0.04 7.28 6.86 1dapA1 PHE 34 HE2 -0.20 0.04 -0.37 -0.04 7.38 6.81 1dapA1 PHE 34 HZ -0.59 0.07 -0.21 -0.04 7.32 6.55 1dapA1 SER 35 H 0.09 0.84 0.33 -0.55 8.46 9.16 1dapA1 SER 35 HA 0.10 0.03 0.99 -0.75 4.49 4.86 1dapA1 SER 35 HB2 0.01 0.00 -0.30 -0.04 3.95 3.62 1dapA1 SER 35 HB3 -0.02 0.27 -0.00 -0.04 3.93 4.14 1dapA1 ARG 36 H 0.07 0.08 0.19 -0.55 8.46 8.25 1dapA1 ARG 36 HA 0.07 0.16 0.92 -0.75 4.34 4.73 1dapA1 ARG 36 HB2 0.06 -0.04 0.09 -0.04 1.90 1.97 1dapA1 ARG 36 HB3 0.05 0.06 0.12 -0.04 1.80 2.00 1dapA1 ARG 36 HG2 0.08 0.05 0.02 -0.04 1.67 1.79 1dapA1 ARG 36 HG3 0.09 -0.07 -0.04 -0.04 1.67 1.61 1dapA1 ARG 36 HD2 0.06 0.05 0.01 -0.04 3.22 3.30 1dapA1 ARG 36 HD3 0.08 0.04 -0.01 -0.04 3.22 3.28 1dapA1 ARG 37 H 0.04 -0.00 -0.04 -0.55 8.46 7.91 1dapA1 ARG 37 HA 0.02 0.24 0.93 -0.75 4.34 4.78 1dapA1 ARG 37 HB2 0.02 -0.03 -0.11 -0.04 1.90 1.74 1dapA1 ARG 37 HB3 0.03 0.08 0.04 -0.04 1.80 1.90 1dapA1 ARG 37 HG2 0.04 -0.20 0.07 -0.04 1.67 1.54 1dapA1 ARG 37 HG3 0.04 0.08 -0.11 -0.04 1.67 1.64 1dapA1 ARG 37 HD2 0.04 0.07 -0.04 -0.04 3.22 3.25 1dapA1 ARG 37 HD3 0.06 -0.11 -0.03 -0.04 3.22 3.10 1dapA1 ALA 38 H 0.01 0.15 0.09 -0.55 8.40 8.10 1dapA1 ALA 38 HA -0.02 0.14 0.32 -0.75 4.34 4.03 1dapA1 ALA 38 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 1dapA1 THR 39 H -0.01 0.04 -0.14 -0.55 8.28 7.62 1dapA1 THR 39 HA -0.05 0.28 0.98 -0.75 4.39 4.85 1dapA1 THR 39 HB -0.01 -0.06 0.13 -0.04 4.32 4.34 1dapA1 THR 39 HG23 -0.02 0.02 -0.17 -0.04 1.22 1.00 1dapA1 LEU 40 H -0.09 0.29 0.12 -0.55 8.37 8.14 1dapA1 LEU 40 HA -0.01 0.16 0.83 -0.75 4.35 4.58 1dapA1 LEU 40 HB2 -0.24 0.08 -0.05 -0.04 1.64 1.39 1dapA1 LEU 40 HB3 -0.23 0.02 -0.14 -0.04 1.64 1.24 1dapA1 LEU 40 HG -0.01 0.02 -0.08 -0.04 1.64 1.53 1dapA1 LEU 40 HD13 0.01 -0.04 -0.35 -0.04 0.93 0.51 1dapA1 LEU 40 HD23 -0.24 -0.00 -0.16 -0.04 0.89 0.45 1dapA1 ASP 41 H 0.06 0.13 0.08 -0.55 8.40 8.12 1dapA1 ASP 41 HA 0.01 0.09 0.35 -0.75 4.63 4.32 1dapA1 ASP 41 HB2 0.08 -0.02 0.17 -0.04 2.71 2.90 1dapA1 ASP 41 HB3 0.14 -0.00 0.18 -0.04 2.70 2.98 1dapA1 THR 42 H -0.06 0.76 0.27 -0.55 8.28 8.70 1dapA1 THR 42 HA -0.02 0.10 0.67 -0.75 4.39 4.38 1dapA1 THR 42 HB -0.03 0.12 -0.37 -0.04 4.32 4.00 1dapA1 THR 42 HG23 -0.37 0.01 -0.32 -0.04 1.22 0.50 1dapA1 LYS 43 H -0.04 0.10 0.15 -0.55 8.42 8.08 1dapA1 LYS 43 HA -0.06 0.21 0.81 -0.75 4.32 4.53 1dapA1 LYS 43 HB2 -0.03 0.04 0.08 -0.04 1.87 1.91 1dapA1 LYS 43 HB3 -0.03 -0.00 0.04 -0.04 1.79 1.76 1dapA1 LYS 43 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 1dapA1 LYS 43 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 1dapA1 LYS 43 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.63 1dapA1 LYS 43 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 1dapA1 LYS 43 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1dapA1 LYS 43 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.94 1dapA1 THR 44 H -0.09 -0.08 -0.05 -0.55 8.28 7.51 1dapA1 THR 44 HA -0.08 0.19 0.53 -0.75 4.39 4.28 1dapA1 THR 44 HB -0.05 0.10 0.08 -0.04 4.32 4.41 1dapA1 THR 44 HG23 -0.04 -0.03 0.01 -0.04 1.22 1.12 1dapA1 PRO 45 HA -0.26 0.08 0.48 -0.51 4.44 4.24 1dapA1 PRO 45 HB2 -0.64 0.01 -0.13 -0.04 2.28 1.48 1dapA1 PRO 45 HB3 -0.24 0.03 0.08 -0.04 2.02 1.84 1dapA1 PRO 45 HG2 -0.07 0.15 0.07 -0.04 2.03 2.14 1dapA1 PRO 45 HG3 -0.05 0.06 0.08 -0.04 2.03 2.07 1dapA1 PRO 45 HD2 -0.08 0.07 0.21 -0.04 3.68 3.85 1dapA1 PRO 45 HD3 -0.08 0.24 0.17 -0.04 3.65 3.94 1dapA1 VAL 46 H -0.41 0.19 0.24 -0.55 8.24 7.72 1dapA1 VAL 46 HA -0.50 0.17 0.95 -0.75 4.13 4.00 1dapA1 VAL 46 HB -0.23 0.02 0.10 -0.04 2.12 1.97 1dapA1 VAL 46 HG13 -0.17 -0.02 -0.19 -0.04 0.97 0.55 1dapA1 VAL 46 HG23 -0.26 -0.01 -0.11 -0.04 0.95 0.53 1dapA1 PHE 47 H -0.40 0.90 0.46 -0.55 8.34 8.74 1dapA1 PHE 47 HA -0.12 0.19 0.97 -0.75 4.62 4.90 1dapA1 PHE 47 HB2 -0.96 -0.02 -0.16 -0.04 3.15 1.96 1dapA1 PHE 47 HB3 -0.22 -0.05 0.01 -0.04 3.06 2.75 1dapA1 PHE 47 HD2 -0.68 -0.04 -0.16 -0.04 7.28 6.35 1dapA1 PHE 47 HE2 -0.08 0.08 -0.10 -0.04 7.38 7.25 1dapA1 PHE 47 HZ 0.08 0.06 -0.05 -0.04 7.32 7.38 1dapA1 ASP 48 H 0.18 0.17 0.15 -0.55 8.40 8.36 1dapA1 ASP 48 HA 0.11 0.27 0.60 -0.75 4.63 4.85 1dapA1 ASP 48 HB2 0.08 0.10 0.10 -0.04 2.71 2.95 1dapA1 ASP 48 HB3 0.12 -0.00 0.16 -0.04 2.70 2.93 1dapA1 VAL 49 H 0.16 0.47 0.19 -0.55 8.24 8.51 1dapA1 VAL 49 HA 0.34 0.09 0.21 -0.75 4.13 4.01 1dapA1 VAL 49 HB 0.22 0.03 -0.06 -0.04 2.12 2.27 1dapA1 VAL 49 HG13 0.18 0.06 -0.39 -0.04 0.97 0.78 1dapA1 VAL 49 HG23 0.12 0.03 -0.09 -0.04 0.95 0.96 1dapA1 ALA 50 H 0.11 0.06 -0.46 -0.55 8.40 7.56 1dapA1 ALA 50 HA 0.03 0.14 0.49 -0.75 4.34 4.25 1dapA1 ALA 50 HB3 0.04 0.02 -0.00 -0.04 1.41 1.42 1dapA1 ASP 51 H 0.13 0.57 -0.37 -0.55 8.40 8.18 1dapA1 ASP 51 HA 0.01 0.17 0.83 -0.75 4.63 4.89 1dapA1 ASP 51 HB2 0.14 0.06 0.13 -0.04 2.71 3.00 1dapA1 ASP 51 HB3 0.10 0.01 0.17 -0.04 2.70 2.94 1dapA1 VAL 52 H -0.09 0.31 -0.53 -0.55 8.24 7.38 1dapA1 VAL 52 HA -0.47 0.06 0.17 -0.75 4.13 3.13 1dapA1 VAL 52 HB -0.23 0.05 0.01 -0.04 2.12 1.91 1dapA1 VAL 52 HG13 -0.41 0.02 -0.36 -0.04 0.97 0.18 1dapA1 VAL 52 HG23 -1.04 -0.02 -0.06 -0.04 0.95 -0.20 1dapA1 ASP 53 H -0.36 0.12 -0.33 -0.55 8.40 7.28 1dapA1 ASP 53 HA -1.18 0.14 0.39 -0.75 4.63 3.23 1dapA1 ASP 53 HB2 -0.20 0.06 0.04 -0.04 2.71 2.57 1dapA1 ASP 53 HB3 -0.29 0.00 0.06 -0.04 2.70 2.43 1dapA1 LYS 54 H -0.08 0.16 -0.41 -0.55 8.42 7.54 1dapA1 LYS 54 HA -0.06 0.09 0.31 -0.75 4.32 3.90 1dapA1 HIS 55 H 0.08 0.37 -0.34 -0.55 8.41 7.97 1dapA1 HIS 55 HA -0.08 0.10 0.50 -0.75 4.63 4.39 1dapA1 HIS 55 HB2 0.06 0.10 -0.03 -0.04 3.26 3.35 1dapA1 HIS 55 HB3 0.05 -0.02 -0.06 -0.04 3.20 3.13 1dapA1 HIS 55 HD2 -0.25 0.04 -0.08 -0.04 6.97 6.63 1dapA1 HIS 55 HE1 -0.71 -0.06 -0.07 -0.04 7.75 6.86 1dapA1 ALA 56 H -0.04 0.29 -0.44 -0.55 8.40 7.66 1dapA1 ALA 56 HA 0.05 0.08 0.34 -0.75 4.34 4.05 1dapA1 ALA 56 HB3 0.04 0.04 0.11 -0.04 1.41 1.56 1dapA1 ASP 57 H 0.00 0.02 -0.45 -0.55 8.40 7.43 1dapA1 ASP 57 HA 0.04 0.35 0.80 -0.75 4.63 5.07 1dapA1 ASP 57 HB2 -0.00 -0.04 0.05 -0.04 2.71 2.67 1dapA1 ASP 57 HB3 0.01 0.00 0.13 -0.04 2.70 2.80 1dapA1 ASP 58 H 0.03 0.52 -0.06 -0.55 8.40 8.35 1dapA1 ASP 58 HA 0.02 0.08 0.58 -0.75 4.63 4.56 1dapA1 ASP 58 HB2 0.10 0.06 -0.02 -0.04 2.71 2.81 1dapA1 ASP 58 HB3 0.05 -0.04 0.12 -0.04 2.70 2.79 1dapA1 VAL 59 H 0.06 0.33 -0.40 -0.55 8.24 7.68 1dapA1 VAL 59 HA 0.04 0.16 1.04 -0.75 4.13 4.62 1dapA1 VAL 59 HB 0.07 0.08 -0.21 -0.04 2.12 2.03 1dapA1 VAL 59 HG13 0.05 -0.06 -0.26 -0.04 0.97 0.66 1dapA1 VAL 59 HG23 0.16 0.02 -0.39 -0.04 0.95 0.70 1dapA1 ASP 60 H -0.02 0.86 0.40 -0.55 8.40 9.09 1dapA1 ASP 60 HA 0.03 0.17 0.75 -0.75 4.63 4.84 1dapA1 ASP 60 HB2 -0.16 0.04 0.18 -0.04 2.71 2.73 1dapA1 ASP 60 HB3 -0.11 -0.05 0.03 -0.04 2.70 2.53 1dapA1 VAL 61 H -0.10 0.39 0.26 -0.55 8.24 8.24 1dapA1 VAL 61 HA -0.09 0.37 0.79 -0.75 4.13 4.45 1dapA1 VAL 61 HB -0.12 0.04 -0.09 -0.04 2.12 1.91 1dapA1 VAL 61 HG13 -0.09 0.04 -0.28 -0.04 0.97 0.59 1dapA1 VAL 61 HG23 -0.63 -0.04 -0.29 -0.04 0.95 -0.05 1dapA1 LEU 62 H -0.13 0.81 0.27 -0.55 8.37 8.77 1dapA1 LEU 62 HA -0.10 0.18 0.93 -0.75 4.35 4.60 1dapA1 LEU 62 HB2 -0.06 0.12 0.04 -0.04 1.64 1.70 1dapA1 LEU 62 HB3 -0.13 -0.12 -0.14 -0.04 1.64 1.21 1dapA1 LEU 62 HG -0.02 0.08 -0.29 -0.04 1.64 1.37 1dapA1 LEU 62 HD13 0.03 0.00 -0.19 -0.04 0.93 0.73 1dapA1 LEU 62 HD23 -0.08 -0.02 -0.22 -0.04 0.89 0.53 1dapA1 PHE 63 H -0.02 0.69 0.31 -0.55 8.34 8.77 1dapA1 PHE 63 HA 0.02 0.15 0.81 -0.75 4.62 4.85 1dapA1 PHE 63 HB2 0.03 -0.04 0.16 -0.04 3.15 3.25 1dapA1 PHE 63 HB3 0.03 -0.05 -0.06 -0.04 3.06 2.94 1dapA1 PHE 63 HD2 0.04 -0.00 -0.15 -0.04 7.28 7.13 1dapA1 PHE 63 HE2 0.04 0.08 -0.13 -0.04 7.38 7.33 1dapA1 PHE 63 HZ 0.02 0.06 -0.08 -0.04 7.32 7.27 1dapA1 LEU 64 H 0.11 0.68 0.30 -0.55 8.37 8.91 1dapA1 LEU 64 HA -0.05 0.09 0.76 -0.75 4.35 4.39 1dapA1 LEU 64 HB2 0.03 -0.03 0.20 -0.04 1.64 1.79 1dapA1 LEU 64 HB3 -0.03 -0.12 0.08 -0.04 1.64 1.53 1dapA1 LEU 64 HG -0.04 0.16 -0.07 -0.04 1.64 1.65 1dapA1 LEU 64 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.87 1dapA1 LEU 64 HD23 -0.42 0.01 -0.15 -0.04 0.89 0.28 1dapA1 CYS 65 H 0.03 1.07 0.46 -0.55 8.50 9.51 1dapA1 CYS 65 HA 0.04 0.19 0.98 -0.75 4.58 5.04 1dapA1 CYS 65 HB2 0.05 0.22 0.19 -0.04 2.97 3.39 1dapA1 CYS 65 HB3 0.03 -0.24 0.10 -0.04 2.97 2.81 1dapA1 MET 66 H 0.02 0.08 -0.17 -0.55 8.47 7.87 1dapA1 MET 66 HA 0.04 0.13 0.58 -0.75 4.52 4.51 1dapA1 MET 66 HB2 0.05 -0.15 0.15 -0.04 2.15 2.17 1dapA1 MET 66 HB3 0.05 0.03 -0.04 -0.04 2.03 2.02 1dapA1 MET 66 HG2 0.04 0.02 -0.20 -0.04 2.63 2.46 1dapA1 MET 66 HG3 0.08 0.02 -0.12 -0.04 2.56 2.51 1dapA1 MET 66 HE3 0.14 0.02 -0.13 -0.04 2.10 2.10 1dapA1 GLY 67 H 0.04 0.11 0.13 -0.55 8.43 8.17 1dapA1 GLY 67 HA2 0.04 0.09 0.45 -0.51 4.01 4.08 1dapA1 GLY 67 HA3 0.04 -0.00 0.34 -0.51 4.01 3.88 1dapA1 SER 68 H 0.05 0.17 0.20 -0.55 8.46 8.33 1dapA1 SER 68 HA 0.21 0.11 0.51 -0.75 4.49 4.57 1dapA1 SER 68 HB2 0.01 0.02 0.20 -0.04 3.95 4.14 1dapA1 SER 68 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 1dapA1 ALA 69 H 0.04 0.04 0.03 -0.55 8.40 7.96 1dapA1 ALA 69 HA 0.04 0.10 0.27 -0.75 4.34 4.00 1dapA1 ALA 69 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1dapA1 THR 70 H 0.04 -0.17 -0.15 -0.55 8.28 7.45 1dapA1 THR 70 HA 0.03 0.39 1.16 -0.75 4.39 5.21 1dapA1 THR 70 HB 0.02 0.11 0.01 -0.04 4.32 4.42 1dapA1 THR 70 HG23 0.02 -0.03 -0.11 -0.04 1.22 1.06 1dapA1 ASP 71 H 0.03 -0.10 -0.02 -0.55 8.40 7.77 1dapA1 ASP 71 HA 0.04 0.13 0.33 -0.75 4.63 4.37 1dapA1 ASP 71 HB2 0.04 0.13 0.13 -0.04 2.71 2.98 1dapA1 ASP 71 HB3 0.07 0.02 -0.04 -0.04 2.70 2.71 1dapA1 ILE 72 H 0.00 0.47 -0.00 -0.55 8.25 8.17 1dapA1 ILE 72 HA -0.01 -0.05 0.40 -0.75 4.18 3.77 1dapA1 ILE 72 HB -0.06 0.12 0.20 -0.04 1.89 2.11 1dapA1 ILE 72 HG12 -0.06 -0.00 -0.01 -0.04 1.49 1.38 1dapA1 ILE 72 HG13 0.01 -0.08 -0.11 -0.04 1.21 0.99 1dapA1 ILE 72 HG23 -0.77 -0.01 -0.08 -0.04 0.93 0.03 1dapA1 ILE 72 HD13 0.05 -0.00 -0.28 -0.04 0.88 0.60 1dapA1 PRO 73 HA -0.20 0.02 0.15 -0.51 4.44 3.90 1dapA1 PRO 73 HB2 -0.03 0.09 -0.01 -0.04 2.28 2.28 1dapA1 PRO 73 HB3 -0.05 0.00 0.03 -0.04 2.02 1.96 1dapA1 PRO 73 HG2 0.01 0.12 -0.08 -0.04 2.03 2.05 1dapA1 PRO 73 HG3 0.02 -0.01 0.00 -0.04 2.03 2.00 1dapA1 PRO 73 HD2 -0.04 -0.14 -0.38 -0.04 3.68 3.09 1dapA1 PRO 73 HD3 -0.31 0.04 0.09 -0.04 3.65 3.43 1dapA1 GLU 74 H -0.02 0.24 -0.30 -0.55 8.60 7.97 1dapA1 GLU 74 HA -0.02 0.25 1.02 -0.75 4.29 4.78 1dapA1 GLU 74 HB2 -0.01 -0.02 -0.00 -0.04 2.09 2.01 1dapA1 GLU 74 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.98 1dapA1 GLU 74 HG2 -0.00 -0.05 0.06 -0.04 2.34 2.31 1dapA1 GLU 74 HG3 0.00 0.17 0.18 -0.04 2.34 2.66 1dapA1 GLN 75 H 0.03 0.78 0.10 -0.55 8.47 8.84 1dapA1 GLN 75 HA -0.08 0.14 0.55 -0.75 4.36 4.21 1dapA1 GLN 75 HB2 0.26 -0.06 0.03 -0.04 2.15 2.34 1dapA1 GLN 75 HB3 0.22 -0.04 -0.00 -0.04 2.02 2.16 1dapA1 GLN 75 HG2 0.04 0.02 -0.06 -0.04 2.40 2.36 1dapA1 GLN 75 HG3 0.06 0.17 0.14 -0.04 2.39 2.71 1dapA1 GLN 75 HE21 0.08 -0.08 -0.02 -0.04 6.97 6.91 1dapA1 GLN 75 HE22 0.06 0.06 -0.03 -0.04 7.69 7.74 1dapA1 ALA 76 H 0.10 0.44 0.08 -0.55 8.40 8.48 1dapA1 ALA 76 HA 0.44 -0.06 0.25 -0.75 4.34 4.22 1dapA1 ALA 76 HB3 0.13 -0.00 0.06 -0.04 1.41 1.56 1dapA1 PRO 77 HA -0.05 0.01 0.25 -0.51 4.44 4.14 1dapA1 PRO 77 HB2 -0.07 0.08 -0.12 -0.04 2.28 2.13 1dapA1 PRO 77 HB3 -0.06 0.03 -0.03 -0.04 2.02 1.92 1dapA1 PRO 77 HG2 -0.02 0.16 -0.01 -0.04 2.03 2.11 1dapA1 PRO 77 HG3 -0.02 -0.05 -0.05 -0.04 2.03 1.86 1dapA1 PRO 77 HD2 -0.01 0.19 -0.74 -0.04 3.68 3.08 1dapA1 PRO 77 HD3 0.05 0.09 -0.06 -0.04 3.65 3.69 1dapA1 LYS 78 H -0.18 0.56 -0.29 -0.55 8.42 7.95 1dapA1 LYS 78 HA -0.21 0.16 0.74 -0.75 4.32 4.26 1dapA1 LYS 78 HB2 -0.44 -0.03 -0.10 -0.04 1.87 1.25 1dapA1 LYS 78 HB3 -0.19 -0.02 0.07 -0.04 1.79 1.60 1dapA1 LYS 78 HG2 -0.15 -0.05 -0.02 -0.04 1.46 1.20 1dapA1 LYS 78 HG3 -0.28 0.40 0.18 -0.04 1.46 1.71 1dapA1 LYS 78 HD2 -0.13 -0.04 0.01 -0.04 1.69 1.49 1dapA1 LYS 78 HD3 -0.12 0.05 0.03 -0.04 1.68 1.61 1dapA1 LYS 78 HE2 -0.15 -0.05 -0.02 -0.04 2.99 2.73 1dapA1 LYS 78 HE3 -0.19 -0.07 0.00 -0.04 2.99 2.69 1dapA1 PHE 79 H -0.11 0.38 -0.13 -0.55 8.34 7.93 1dapA1 PHE 79 HA 0.10 0.09 0.53 -0.75 4.62 4.58 1dapA1 PHE 79 HB2 -0.01 0.14 0.07 -0.04 3.15 3.31 1dapA1 PHE 79 HB3 0.01 0.00 -0.10 -0.04 3.06 2.93 1dapA1 PHE 79 HD2 0.02 0.02 -0.18 -0.04 7.28 7.10 1dapA1 PHE 79 HE2 -0.03 -0.05 -0.14 -0.04 7.38 7.12 1dapA1 PHE 79 HZ 0.01 -0.08 -0.09 -0.04 7.32 7.12 1dapA1 ALA 80 H 0.01 0.29 -0.18 -0.55 8.40 7.98 1dapA1 ALA 80 HA -0.01 0.23 0.35 -0.75 4.34 4.16 1dapA1 ALA 80 HB3 -0.05 -0.00 -0.02 -0.04 1.41 1.29 1dapA1 GLN 81 H -0.32 0.09 -1.09 -0.55 8.47 6.61 1dapA1 GLN 81 HA -0.27 0.08 0.45 -0.75 4.36 3.86 1dapA1 GLN 81 HB2 -0.45 -0.04 0.05 -0.04 2.15 1.67 1dapA1 GLN 81 HB3 -1.40 0.12 0.03 -0.04 2.02 0.73 1dapA1 GLN 81 HG2 -0.61 0.00 -0.09 -0.04 2.40 1.66 1dapA1 GLN 81 HG3 -0.29 -0.00 0.04 -0.04 2.39 2.10 1dapA1 GLN 81 HE21 -0.04 -0.08 -0.00 -0.04 6.97 6.81 1dapA1 GLN 81 HE22 -0.08 0.02 -0.00 -0.04 7.69 7.59 1dapA1 PHE 82 H -0.31 0.60 -0.18 -0.55 8.34 7.90 1dapA1 PHE 82 HA -0.00 0.24 0.98 -0.75 4.62 5.08 1dapA1 PHE 82 HB2 0.01 -0.01 -0.07 -0.04 3.15 3.04 1dapA1 PHE 82 HB3 -0.01 -0.01 0.01 -0.04 3.06 3.02 1dapA1 PHE 82 HD2 0.02 0.03 -0.05 -0.04 7.28 7.24 1dapA1 PHE 82 HE2 -0.08 -0.05 -0.07 -0.04 7.38 7.14 1dapA1 PHE 82 HZ -0.06 -0.06 -0.03 -0.04 7.32 7.12 1dapA1 ALA 83 H 0.04 0.25 0.02 -0.55 8.40 8.16 1dapA1 ALA 83 HA 0.05 0.17 0.26 -0.75 4.34 4.07 1dapA1 ALA 83 HB3 0.05 0.04 -0.12 -0.04 1.41 1.34 1dapA1 CYS 84 H 0.02 0.50 0.28 -0.55 8.50 8.76 1dapA1 CYS 84 HA 0.02 0.07 0.66 -0.75 4.58 4.58 1dapA1 CYS 84 HB2 0.01 0.10 0.18 -0.04 2.97 3.21 1dapA1 CYS 84 HB3 0.02 -0.02 0.00 -0.04 2.97 2.93 1dapA1 THR 85 H 0.01 0.55 0.41 -0.55 8.28 8.70 1dapA1 THR 85 HA -0.05 0.25 0.83 -0.75 4.39 4.67 1dapA1 THR 85 HB 0.01 0.10 -0.09 -0.04 4.32 4.31 1dapA1 THR 85 HG23 0.03 -0.07 -0.14 -0.04 1.22 0.99 1dapA1 VAL 86 H -0.02 0.53 0.37 -0.55 8.24 8.57 1dapA1 VAL 86 HA 0.07 0.35 1.06 -0.75 4.13 4.85 1dapA1 VAL 86 HB 0.26 -0.09 0.02 -0.04 2.12 2.27 1dapA1 VAL 86 HG13 0.19 0.02 -0.11 -0.04 0.97 1.03 1dapA1 VAL 86 HG23 0.06 0.03 -0.23 -0.04 0.95 0.77 1dapA1 ASP 87 H 0.07 0.51 0.32 -0.55 8.40 8.76 1dapA1 ASP 87 HA 0.09 0.27 0.89 -0.75 4.63 5.13 1dapA1 ASP 87 HB2 0.07 -0.03 0.18 -0.04 2.71 2.89 1dapA1 ASP 87 HB3 0.08 0.09 -0.12 -0.04 2.70 2.71 1dapA1 THR 88 H 0.07 0.23 0.16 -0.55 8.28 8.19 1dapA1 THR 88 HA 0.01 0.22 0.80 -0.75 4.39 4.67 1dapA1 THR 88 HB 0.00 0.11 0.18 -0.04 4.32 4.57 1dapA1 THR 88 HG23 0.05 -0.01 -0.24 -0.04 1.22 0.98 1dapA1 TYR 89 H 0.13 -0.01 -0.08 -0.55 8.29 7.78 1dapA1 TYR 89 HA -0.10 -0.07 0.34 -0.75 4.56 3.98 1dapA1 TYR 89 HB2 -0.15 0.01 0.10 -0.04 3.06 2.97 1dapA1 TYR 89 HB3 -0.11 0.03 0.08 -0.04 2.98 2.93 1dapA1 TYR 89 HD2 -0.17 -0.04 -0.03 -0.04 7.15 6.87 1dapA1 TYR 89 HE2 -0.12 0.18 -0.12 -0.04 6.85 6.74 1dapA1 ASP 90 H -0.25 0.00 0.21 -0.55 8.40 7.82 1dapA1 ASP 90 HA -0.38 0.33 0.86 -0.75 4.63 4.68 1dapA1 ASP 90 HB2 -0.23 0.04 0.30 -0.04 2.71 2.78 1dapA1 ASP 90 HB3 -0.21 0.19 0.13 -0.04 2.70 2.77 1dapA1 ASN 91 H -1.05 0.07 -0.18 -0.55 8.53 6.82 1dapA1 ASN 91 HA -0.23 0.14 0.58 -0.75 4.76 4.49 1dapA1 ASN 91 HB2 -0.51 -0.00 0.04 -0.04 2.88 2.37 1dapA1 ASN 91 HB3 -0.92 0.01 0.11 -0.04 2.79 1.95 1dapA1 ASN 91 HD21 -0.02 0.08 -0.04 -0.04 7.03 7.01 1dapA1 ASN 91 HD22 -0.00 0.06 -0.01 -0.04 7.74 7.74 1dapA1 HIS 92 H 0.12 0.36 0.18 -0.55 8.41 8.53 1dapA1 HIS 92 HA -0.09 0.05 0.17 -0.75 4.63 4.01 1dapA1 HIS 92 HB2 -0.06 -0.00 0.13 -0.04 3.26 3.29 1dapA1 HIS 92 HB3 -0.03 0.05 0.06 -0.04 3.20 3.24 1dapA1 HIS 92 HD2 0.00 0.01 -0.01 -0.04 6.97 6.93 1dapA1 HIS 92 HE1 -0.13 0.05 -0.03 -0.04 7.75 7.60 1dapA1 ARG 93 H 0.01 0.07 -0.23 -0.55 8.46 7.76 1dapA1 ARG 93 HA 0.03 0.13 0.28 -0.75 4.34 4.02 1dapA1 ARG 93 HB2 -0.01 -0.01 0.01 -0.04 1.90 1.84 1dapA1 ARG 93 HB3 0.00 0.06 0.09 -0.04 1.80 1.91 1dapA1 ARG 93 HG2 0.00 0.02 0.00 -0.04 1.67 1.66 1dapA1 ARG 93 HG3 -0.01 -0.06 0.04 -0.04 1.67 1.60 1dapA1 ARG 93 HD2 -0.01 0.04 0.02 -0.04 3.22 3.23 1dapA1 ARG 93 HD3 -0.02 0.02 0.01 -0.04 3.22 3.19 1dapA1 ASP 94 H -0.03 0.55 -0.31 -0.55 8.40 8.06 1dapA1 ASP 94 HA 0.06 0.18 0.76 -0.75 4.63 4.89 1dapA1 ASP 94 HB2 0.05 -0.04 -0.01 -0.04 2.71 2.68 1dapA1 ASP 94 HB3 0.20 0.01 0.01 -0.04 2.70 2.87 1dapA1 ILE 95 H 0.03 0.42 -0.13 -0.55 8.25 8.02 1dapA1 ILE 95 HA 0.22 -0.05 0.22 -0.75 4.18 3.82 1dapA1 ILE 95 HB 0.02 0.20 0.14 -0.04 1.89 2.21 1dapA1 ILE 95 HG12 0.01 -0.07 -0.16 -0.04 1.49 1.24 1dapA1 ILE 95 HG13 -0.13 0.10 -0.24 -0.04 1.21 0.90 1dapA1 ILE 95 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.80 1dapA1 ILE 95 HD13 -0.20 0.01 -0.10 -0.04 0.88 0.55 1dapA1 PRO 96 HA 0.02 0.07 0.25 -0.51 4.44 4.27 1dapA1 PRO 96 HB2 0.02 0.04 -0.03 -0.04 2.28 2.27 1dapA1 PRO 96 HB3 0.01 0.06 0.03 -0.04 2.02 2.08 1dapA1 PRO 96 HG2 0.03 0.10 0.01 -0.04 2.03 2.13 1dapA1 PRO 96 HG3 0.02 0.05 0.02 -0.04 2.03 2.08 1dapA1 PRO 96 HD2 0.04 0.15 -0.10 -0.04 3.68 3.73 1dapA1 PRO 96 HD3 0.04 0.11 0.08 -0.04 3.65 3.84 1dapA1 ARG 97 H 0.06 0.25 -0.37 -0.55 8.46 7.85 1dapA1 ARG 97 HA 0.01 0.10 0.58 -0.75 4.34 4.28 1dapA1 ARG 97 HB2 0.03 0.01 0.07 -0.04 1.90 1.97 1dapA1 ARG 97 HB3 0.06 0.09 0.11 -0.04 1.80 2.02 1dapA1 ARG 97 HG2 0.03 -0.04 -0.15 -0.04 1.67 1.47 1dapA1 ARG 97 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 1dapA1 ARG 97 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 1dapA1 ARG 97 HD3 0.03 0.00 -0.00 -0.04 3.22 3.21 1dapA1 HIS 98 H 0.18 0.59 -0.01 -0.55 8.41 8.62 1dapA1 HIS 98 HA -0.06 0.06 0.38 -0.75 4.63 4.26 1dapA1 HIS 98 HB2 0.06 0.02 0.00 -0.04 3.26 3.31 1dapA1 HIS 98 HB3 0.06 0.10 0.09 -0.04 3.20 3.40 1dapA1 HIS 98 HD2 0.02 -0.01 -0.16 -0.04 6.97 6.78 1dapA1 HIS 98 HE1 -0.17 0.05 -0.12 -0.04 7.75 7.46 1dapA1 ARG 99 H 0.03 0.66 -0.18 -0.55 8.46 8.42 1dapA1 ARG 99 HA -0.24 0.01 0.33 -0.75 4.34 3.69 1dapA1 ARG 99 HB2 -0.04 -0.06 -0.07 -0.04 1.90 1.69 1dapA1 ARG 99 HB3 -0.03 0.13 0.00 -0.04 1.80 1.86 1dapA1 ARG 99 HG2 -0.11 0.03 -0.55 -0.04 1.67 1.00 1dapA1 ARG 99 HG3 -0.13 -0.02 -0.20 -0.04 1.67 1.27 1dapA1 ARG 99 HD2 -0.04 -0.07 -0.13 -0.04 3.22 2.94 1dapA1 ARG 99 HD3 -0.06 0.03 -0.11 -0.04 3.22 3.04 1dapA1 GLN 100 H -0.04 0.36 -0.30 -0.55 8.47 7.93 1dapA1 GLN 100 HA -0.08 0.07 0.53 -0.75 4.36 4.12 1dapA1 GLN 100 HB2 -0.04 0.02 0.16 -0.04 2.15 2.25 1dapA1 GLN 100 HB3 -0.03 0.06 0.27 -0.04 2.02 2.28 1dapA1 GLN 100 HG2 -0.04 0.01 -0.17 -0.04 2.40 2.16 1dapA1 GLN 100 HG3 -0.04 -0.02 0.04 -0.04 2.39 2.32 1dapA1 GLN 100 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.89 1dapA1 GLN 100 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.61 1dapA1 VAL 101 H -0.07 0.48 -0.29 -0.55 8.24 7.80 1dapA1 VAL 101 HA -0.06 0.06 0.31 -0.75 4.13 3.68 1dapA1 VAL 101 HB -0.03 0.03 0.10 -0.04 2.12 2.18 1dapA1 VAL 101 HG13 -0.05 0.03 0.08 -0.04 0.97 0.99 1dapA1 VAL 101 HG23 -0.04 -0.01 0.00 -0.04 0.95 0.86 1dapA1 MET 102 H -0.22 0.70 -0.01 -0.55 8.47 8.39 1dapA1 MET 102 HA -0.14 -0.01 0.36 -0.75 4.52 3.98 1dapA1 MET 102 HB2 -0.33 0.05 0.11 -0.04 2.15 1.93 1dapA1 MET 102 HB3 -0.21 -0.06 -0.04 -0.04 2.03 1.69 1dapA1 MET 102 HG2 -0.70 0.17 0.03 -0.04 2.63 2.10 1dapA1 MET 102 HG3 -0.77 -0.13 -0.13 -0.04 2.56 1.50 1dapA1 MET 102 HE3 0.02 0.01 -0.18 -0.04 2.10 1.91 1dapA1 ASN 103 H -0.14 0.36 -0.79 -0.55 8.53 7.42 1dapA1 ASN 103 HA -0.14 -0.08 0.42 -0.75 4.76 4.21 1dapA1 ASN 103 HB2 -0.16 0.17 0.18 -0.04 2.88 3.03 1dapA1 ASN 103 HB3 -0.11 0.14 0.18 -0.04 2.79 2.96 1dapA1 ASN 103 HD21 -0.11 0.01 -0.01 -0.04 7.03 6.88 1dapA1 ASN 103 HD22 -0.10 0.02 -0.05 -0.04 7.74 7.57 1dapA1 GLU 104 H -0.08 0.43 -0.00 -0.55 8.60 8.40 1dapA1 GLU 104 HA -0.06 0.05 0.45 -0.75 4.29 3.97 1dapA1 GLU 104 HB2 -0.06 0.03 0.12 -0.04 2.09 2.14 1dapA1 GLU 104 HB3 -0.05 -0.03 0.12 -0.04 1.99 1.98 1dapA1 GLU 104 HG2 -0.06 0.34 0.20 -0.04 2.34 2.77 1dapA1 GLU 104 HG3 -0.05 -0.07 0.04 -0.04 2.34 2.22 1dapA1 ALA 105 H -0.08 0.34 -0.29 -0.55 8.40 7.81 1dapA1 ALA 105 HA -0.08 0.06 0.32 -0.75 4.34 3.88 1dapA1 ALA 105 HB3 -0.09 0.01 0.03 -0.04 1.41 1.31 1dapA1 ALA 106 H -0.08 0.51 0.01 -0.55 8.40 8.30 1dapA1 ALA 106 HA -0.06 0.20 0.41 -0.75 4.34 4.14 1dapA1 ALA 106 HB3 -0.04 -0.00 -0.09 -0.04 1.41 1.24 1dapA1 THR 107 H -0.06 0.39 -0.31 -0.55 8.28 7.75 1dapA1 THR 107 HA -0.02 0.05 0.37 -0.75 4.39 4.04 1dapA1 THR 107 HB -0.05 0.14 0.09 -0.04 4.32 4.45 1dapA1 THR 107 HG23 -0.03 -0.01 -0.19 -0.04 1.22 0.94 1dapA1 ALA 108 H -0.05 0.36 -0.26 -0.55 8.40 7.91 1dapA1 ALA 108 HA -0.03 0.05 0.51 -0.75 4.34 4.12 1dapA1 ALA 108 HB3 -0.05 0.01 0.13 -0.04 1.41 1.47 1dapA1 ALA 109 H -0.05 0.24 -0.34 -0.55 8.40 7.70 1dapA1 ALA 109 HA -0.04 0.06 0.69 -0.75 4.34 4.29 1dapA1 ALA 109 HB3 -0.08 0.01 0.09 -0.04 1.41 1.38 1dapA1 GLY 110 H -0.02 0.14 -0.36 -0.55 8.43 7.65 1dapA1 GLY 110 HA2 0.00 -0.02 0.30 -0.51 4.01 3.77 1dapA1 GLY 110 HA3 -0.00 0.00 0.29 -0.51 4.01 3.79 1dapA1 ASN 111 H -0.01 0.41 0.00 -0.55 8.53 8.39 1dapA1 ASN 111 HA 0.02 0.23 0.86 -0.75 4.76 5.11 1dapA1 ASN 111 HB2 -0.01 -0.00 0.01 -0.04 2.88 2.83 1dapA1 ASN 111 HB3 0.01 -0.13 -0.14 -0.04 2.79 2.48 1dapA1 ASN 111 HD21 -0.02 0.05 -0.45 -0.04 7.03 6.57 1dapA1 ASN 111 HD22 -0.05 0.55 -0.14 -0.04 7.74 8.06 1dapA1 VAL 112 H 0.04 0.17 0.16 -0.55 8.24 8.06 1dapA1 VAL 112 HA 0.14 0.24 0.93 -0.75 4.13 4.69 1dapA1 VAL 112 HB 0.05 0.01 0.10 -0.04 2.12 2.24 1dapA1 VAL 112 HG13 0.12 -0.03 -0.25 -0.04 0.97 0.77 1dapA1 VAL 112 HG23 0.07 -0.01 -0.34 -0.04 0.95 0.63 1dapA1 ALA 113 H 0.11 0.78 0.34 -0.55 8.40 9.08 1dapA1 ALA 113 HA 0.05 0.23 1.13 -0.75 4.34 4.99 1dapA1 ALA 113 HB3 -0.02 -0.03 -0.03 -0.04 1.41 1.29 1dapA1 LEU 114 H 0.06 0.85 0.41 -0.55 8.37 9.14 1dapA1 LEU 114 HA 0.10 0.23 0.78 -0.75 4.35 4.70 1dapA1 LEU 114 HB2 0.09 0.14 0.17 -0.04 1.64 2.01 1dapA1 LEU 114 HB3 0.07 -0.15 0.07 -0.04 1.64 1.59 1dapA1 LEU 114 HG 0.20 0.12 -0.10 -0.04 1.64 1.82 1dapA1 LEU 114 HD13 0.03 -0.00 -0.18 -0.04 0.93 0.73 1dapA1 LEU 114 HD23 0.12 0.03 -0.25 -0.04 0.89 0.74 1dapA1 VAL 115 H 0.02 0.63 0.28 -0.55 8.24 8.63 1dapA1 VAL 115 HA 0.06 0.11 1.29 -0.75 4.13 4.84 1dapA1 VAL 115 HB 0.21 -0.10 -0.05 -0.04 2.12 2.14 1dapA1 VAL 115 HG13 -0.12 0.03 -0.29 -0.04 0.97 0.56 1dapA1 VAL 115 HG23 0.03 0.03 -0.18 -0.04 0.95 0.79 1dapA1 SER 116 H 0.08 -0.03 -0.06 -0.55 8.46 7.91 1dapA1 SER 116 HA 0.01 -0.03 0.01 -0.75 4.49 3.73 1dapA1 SER 116 HB2 -0.00 0.14 -0.14 -0.04 3.95 3.91 1dapA1 SER 116 HB3 -0.07 -0.01 0.03 -0.04 3.93 3.84 1dapA1 THR 117 H -0.04 0.48 0.22 -0.55 8.28 8.39 1dapA1 THR 117 HA -0.22 0.07 0.46 -0.75 4.39 3.95 1dapA1 THR 117 HB -0.16 -0.06 0.02 -0.04 4.32 4.08 1dapA1 THR 117 HG23 -0.39 0.00 -0.25 -0.04 1.22 0.55 1dapA1 GLY 118 H 0.06 0.14 0.14 -0.55 8.43 8.23 1dapA1 GLY 118 HA2 0.15 0.02 0.36 -0.51 4.01 4.03 1dapA1 GLY 118 HA3 0.04 0.20 0.83 -0.51 4.01 4.56 1dapA1 TRP 119 H 0.14 0.10 0.07 -0.55 7.97 7.73 1dapA1 TRP 119 HA 0.13 0.06 0.97 -0.75 4.62 5.02 1dapA1 TRP 119 HB2 -0.28 0.02 -0.05 -0.04 3.23 2.88 1dapA1 TRP 119 HB3 0.23 0.04 -0.08 -0.04 3.23 3.37 1dapA1 TRP 119 HD1 0.11 -0.04 -0.01 -0.04 7.22 7.24 1dapA1 TRP 119 HE1 -0.03 -0.02 -0.01 -0.04 10.20 10.10 1dapA1 TRP 119 HE3 -1.30 -0.03 -0.27 -0.04 7.59 5.95 1dapA1 TRP 119 HZ2 -0.53 -0.00 0.03 -0.04 7.44 6.90 1dapA1 TRP 119 HZ3 0.04 0.07 -0.08 -0.04 7.13 7.12 1dapA1 TRP 119 HH2 -0.33 0.02 0.10 -0.04 7.19 6.95 1dapA1 ASP 120 H -0.90 0.17 -0.12 -0.55 8.40 7.00 1dapA1 ASP 120 HA -0.03 -0.09 0.20 -0.75 4.63 3.96 1dapA1 ASP 120 HB2 -0.35 0.05 -0.19 -0.04 2.71 2.17 1dapA1 ASP 120 HB3 -0.59 0.01 0.06 -0.04 2.70 2.14 1dapA1 PRO 121 HA 0.05 -0.03 0.17 -0.51 4.44 4.12 1dapA1 PRO 121 HB2 -0.10 0.24 -0.08 -0.04 2.28 2.30 1dapA1 PRO 121 HB3 -0.17 -0.01 0.02 -0.04 2.02 1.82 1dapA1 PRO 121 HG2 -0.19 0.13 -0.20 -0.04 2.03 1.73 1dapA1 PRO 121 HG3 -0.47 -0.01 0.02 -0.04 2.03 1.53 1dapA1 PRO 121 HD2 -0.24 0.10 0.04 -0.04 3.68 3.53 1dapA1 PRO 121 HD3 -0.31 0.11 0.40 -0.04 3.65 3.80 1dapA1 GLY 122 H 0.05 0.10 -0.04 -0.55 8.43 8.00 1dapA1 GLY 122 HA2 -0.03 0.09 0.26 -0.51 4.01 3.82 1dapA1 GLY 122 HA3 0.06 0.30 0.47 -0.51 4.01 4.33 1dapA1 MET 123 H 0.27 0.53 0.23 -0.55 8.47 8.94 1dapA1 MET 123 HA 0.24 0.06 0.33 -0.75 4.52 4.39 1dapA1 MET 123 HB2 0.47 -0.01 0.13 -0.04 2.15 2.70 1dapA1 MET 123 HB3 0.48 0.02 -0.02 -0.04 2.03 2.47 1dapA1 MET 123 HG2 0.43 0.15 0.17 -0.04 2.63 3.34 1dapA1 MET 123 HG3 0.56 0.01 0.02 -0.04 2.56 3.11 1dapA1 MET 123 HE3 0.21 0.00 0.01 -0.04 2.10 2.29 1dapA1 PHE 124 H 0.37 0.75 -0.10 -0.55 8.34 8.81 1dapA1 PHE 124 HA 0.14 0.08 0.46 -0.75 4.62 4.55 1dapA1 PHE 124 HB2 0.18 0.04 0.11 -0.04 3.15 3.44 1dapA1 PHE 124 HB3 0.12 -0.00 -0.09 -0.04 3.06 3.04 1dapA1 PHE 124 HD2 0.29 -0.04 -0.16 -0.04 7.28 7.33 1dapA1 PHE 124 HE2 0.09 0.05 -0.15 -0.04 7.38 7.32 1dapA1 PHE 124 HZ 0.10 -0.05 -0.26 -0.04 7.32 7.07 1dapA1 SER 125 H 0.21 0.07 -0.25 -0.55 8.46 7.95 1dapA1 SER 125 HA 0.11 0.08 0.47 -0.75 4.49 4.40 1dapA1 SER 125 HB2 0.06 0.10 -0.00 -0.04 3.95 4.07 1dapA1 SER 125 HB3 0.07 0.04 0.04 -0.04 3.93 4.04 1dapA1 ILE 126 H 0.11 0.41 -0.20 -0.55 8.25 8.03 1dapA1 ILE 126 HA -0.00 0.06 0.31 -0.75 4.18 3.79 1dapA1 ILE 126 HB 0.12 0.10 0.13 -0.04 1.89 2.19 1dapA1 ILE 126 HG12 0.10 0.13 -0.04 -0.04 1.49 1.63 1dapA1 ILE 126 HG13 0.09 -0.09 -0.09 -0.04 1.21 1.08 1dapA1 ILE 126 HG23 0.21 0.01 -0.20 -0.04 0.93 0.91 1dapA1 ILE 126 HD13 0.26 -0.02 -0.10 -0.04 0.88 0.97 1dapA1 ASN 127 H 0.02 0.48 -0.09 -0.55 8.53 8.40 1dapA1 ASN 127 HA 0.06 0.03 0.49 -0.75 4.76 4.58 1dapA1 ASN 127 HB2 -0.35 0.12 0.14 -0.04 2.88 2.75 1dapA1 ASN 127 HB3 -0.11 0.04 -0.05 -0.04 2.79 2.63 1dapA1 ASN 127 HD21 -0.20 0.02 -0.03 -0.04 7.03 6.78 1dapA1 ASN 127 HD22 -0.75 0.01 0.00 -0.04 7.74 6.96 1dapA1 ARG 128 H 0.02 0.53 -0.29 -0.55 8.46 8.17 1dapA1 ARG 128 HA -0.04 0.01 0.47 -0.75 4.34 4.03 1dapA1 ARG 128 HB2 0.03 0.13 0.15 -0.04 1.90 2.16 1dapA1 ARG 128 HB3 -0.01 -0.01 -0.20 -0.04 1.80 1.54 1dapA1 ARG 128 HG2 -0.03 -0.01 -0.06 -0.04 1.67 1.53 1dapA1 ARG 128 HG3 -0.02 0.00 -0.01 -0.04 1.67 1.60 1dapA1 ARG 128 HD2 0.06 -0.03 -0.04 -0.04 3.22 3.18 1dapA1 ARG 128 HD3 0.03 -0.01 -0.06 -0.04 3.22 3.14 1dapA1 VAL 129 H -0.01 0.49 -0.21 -0.55 8.24 7.96 1dapA1 VAL 129 HA -0.05 0.05 0.51 -0.75 4.13 3.90 1dapA1 VAL 129 HB -0.13 0.07 0.17 -0.04 2.12 2.19 1dapA1 VAL 129 HG13 -0.10 -0.01 -0.10 -0.04 0.97 0.72 1dapA1 VAL 129 HG23 -0.02 0.03 0.02 -0.04 0.95 0.94 1dapA1 TYR 130 H 0.01 0.68 0.04 -0.55 8.29 8.47 1dapA1 TYR 130 HA -0.02 0.03 0.33 -0.75 4.56 4.14 1dapA1 TYR 130 HB2 -0.05 0.04 0.14 -0.04 3.06 3.14 1dapA1 TYR 130 HB3 -0.03 -0.01 -0.16 -0.04 2.98 2.73 1dapA1 TYR 130 HD2 -0.02 -0.00 -0.09 -0.04 7.15 7.00 1dapA1 TYR 130 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 1dapA1 ALA 131 H 0.06 0.52 -0.13 -0.55 8.40 8.30 1dapA1 ALA 131 HA 0.01 0.02 0.47 -0.75 4.34 4.08 1dapA1 ALA 131 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 1dapA1 ALA 132 H -0.11 0.41 -0.44 -0.55 8.40 7.71 1dapA1 ALA 132 HA -0.80 0.07 0.18 -0.75 4.34 3.04 1dapA1 ALA 132 HB3 -0.23 -0.00 -0.01 -0.04 1.41 1.13 1dapA1 ALA 133 H -0.04 0.38 -0.26 -0.55 8.40 7.93 1dapA1 ALA 133 HA 0.02 0.03 0.48 -0.75 4.34 4.11 1dapA1 ALA 133 HB3 0.01 -0.01 0.07 -0.04 1.41 1.43 1dapA1 VAL 134 H 0.01 0.36 -0.33 -0.55 8.24 7.73 1dapA1 VAL 134 HA 0.02 0.01 0.32 -0.75 4.13 3.73 1dapA1 VAL 134 HB 0.01 0.06 0.09 -0.04 2.12 2.24 1dapA1 VAL 134 HG13 -0.02 -0.02 -0.22 -0.04 0.97 0.66 1dapA1 VAL 134 HG23 0.04 -0.01 -0.04 -0.04 0.95 0.90 1dapA1 LEU 135 H -0.01 0.53 -0.16 -0.55 8.37 8.19 1dapA1 LEU 135 HA 0.03 -0.01 0.58 -0.75 4.35 4.21 1dapA1 LEU 135 HB2 -0.00 0.21 0.10 -0.04 1.64 1.91 1dapA1 LEU 135 HB3 0.11 0.01 0.01 -0.04 1.64 1.74 1dapA1 LEU 135 HG -0.00 -0.05 -0.09 -0.04 1.64 1.47 1dapA1 LEU 135 HD13 0.06 -0.03 -0.26 -0.04 0.93 0.66 1dapA1 LEU 135 HD23 -0.00 -0.02 -0.09 -0.04 0.89 0.74 1dapA1 ALA 136 H 0.06 0.27 -0.05 -0.55 8.40 8.12 1dapA1 ALA 136 HA 0.10 0.11 0.25 -0.75 4.34 4.05 1dapA1 ALA 136 HB3 0.04 -0.04 0.08 -0.04 1.41 1.45 1dapA1 GLU 137 H 0.06 0.09 0.00 -0.55 8.60 8.20 1dapA1 GLU 137 HA -0.11 0.16 0.98 -0.75 4.29 4.57 1dapA1 GLU 137 HB2 -0.04 -0.02 0.16 -0.04 2.09 2.15 1dapA1 GLU 137 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 1dapA1 GLU 137 HG2 0.04 0.02 0.20 -0.04 2.34 2.56 1dapA1 GLU 137 HG3 0.03 -0.07 0.00 -0.04 2.34 2.26 1dapA1 HIS 138 H -0.37 0.22 0.23 -0.55 8.41 7.94 1dapA1 HIS 138 HA 0.02 0.04 0.79 -0.75 4.63 4.72 1dapA1 HIS 138 HB2 0.01 -0.04 0.02 -0.04 3.26 3.21 1dapA1 HIS 138 HB3 0.02 0.25 -0.12 -0.04 3.20 3.31 1dapA1 HIS 138 HD2 -0.03 -0.15 -0.41 -0.04 6.97 6.34 1dapA1 HIS 138 HE1 -0.00 -0.03 0.00 -0.04 7.75 7.68 1dapA1 GLN 139 H 0.12 0.65 0.36 -0.55 8.47 9.04 1dapA1 GLN 139 HA -0.01 0.13 0.94 -0.75 4.36 4.67 1dapA1 GLN 139 HB2 0.06 -0.01 0.08 -0.04 2.15 2.24 1dapA1 GLN 139 HB3 0.08 -0.03 -0.01 -0.04 2.02 2.01 1dapA1 GLN 139 HG2 0.01 0.02 0.01 -0.04 2.40 2.40 1dapA1 GLN 139 HG3 0.01 0.03 -0.02 -0.04 2.39 2.37 1dapA1 GLN 139 HE21 0.06 0.36 0.06 -0.04 6.97 7.41 1dapA1 GLN 139 HE22 0.04 -0.03 -0.03 -0.04 7.69 7.63 1dapA1 GLN 140 H -0.15 0.19 0.18 -0.55 8.47 8.14 1dapA1 GLN 140 HA -0.07 0.34 1.30 -0.75 4.36 5.17 1dapA1 GLN 140 HB2 -0.01 0.04 -0.17 -0.04 2.15 1.96 1dapA1 GLN 140 HB3 -0.03 -0.03 0.06 -0.04 2.02 1.98 1dapA1 GLN 140 HG2 -0.08 -0.10 -0.33 -0.04 2.40 1.85 1dapA1 GLN 140 HG3 -0.06 0.09 -0.09 -0.04 2.39 2.28 1dapA1 GLN 140 HE21 -0.10 0.21 0.08 -0.04 6.97 7.12 1dapA1 GLN 140 HE22 -0.07 -0.01 -0.11 -0.04 7.69 7.45 1dapA1 HIS 141 H 0.03 0.86 0.41 -0.55 8.41 9.17 1dapA1 HIS 141 HA -0.11 0.19 1.12 -0.75 4.63 5.08 1dapA1 HIS 141 HB2 0.04 -0.05 -0.02 -0.04 3.26 3.19 1dapA1 HIS 141 HB3 -0.38 0.01 -0.07 -0.04 3.20 2.71 1dapA1 HIS 141 HD2 -0.06 0.00 -0.05 -0.04 6.97 6.82 1dapA1 HIS 141 HE1 0.05 -0.09 -0.27 -0.04 7.75 7.39 1dapA1 THR 142 H -0.20 0.16 0.16 -0.55 8.28 7.85 1dapA1 THR 142 HA -0.28 0.42 1.28 -0.75 4.39 5.05 1dapA1 THR 142 HB -0.39 0.06 0.17 -0.04 4.32 4.12 1dapA1 THR 142 HG23 -0.12 -0.01 -0.07 -0.04 1.22 0.98 1dapA1 PHE 143 H -0.02 0.71 0.40 -0.55 8.34 8.87 1dapA1 PHE 143 HA 0.07 0.17 0.98 -0.75 4.62 5.08 1dapA1 PHE 143 HB2 -0.02 -0.08 0.05 -0.04 3.15 3.06 1dapA1 PHE 143 HB3 -0.06 0.05 -0.02 -0.04 3.06 2.99 1dapA1 PHE 143 HD2 -0.27 0.08 -0.05 -0.04 7.28 6.99 1dapA1 PHE 143 HE2 -0.12 0.01 -0.10 -0.04 7.38 7.12 1dapA1 PHE 143 HZ -0.23 0.05 -0.18 -0.04 7.32 6.92 1dapA1 TRP 144 H 1.23 0.17 0.09 -0.55 7.97 8.92 1dapA1 TRP 144 HA 0.54 0.24 1.33 -0.75 4.62 5.98 1dapA1 TRP 144 HB2 0.27 -0.03 -0.01 -0.04 3.23 3.42 1dapA1 TRP 144 HB3 0.51 0.00 -0.08 -0.04 3.23 3.62 1dapA1 TRP 144 HD1 0.33 0.01 0.04 -0.04 7.22 7.57 1dapA1 TRP 144 HE1 -0.02 -0.04 -0.06 -0.04 10.20 10.04 1dapA1 TRP 144 HE3 0.10 -0.03 -0.01 -0.04 7.59 7.60 1dapA1 TRP 144 HZ2 0.00 -0.03 -0.07 -0.04 7.44 7.30 1dapA1 TRP 144 HZ3 -0.00 0.03 0.01 -0.04 7.13 7.13 1dapA1 TRP 144 HH2 -0.04 -0.00 -0.01 -0.04 7.19 7.09 1dapA1 GLY 145 H 0.64 0.64 -0.09 -0.55 8.43 9.08 1dapA1 GLY 145 HA2 0.43 -0.03 -0.16 -0.51 4.01 3.74 1dapA1 GLY 145 HA3 0.36 0.29 0.67 -0.51 4.01 4.82 1dapA1 PRO 146 HA 0.13 0.41 0.61 -0.51 4.44 5.08 1dapA1 PRO 146 HB2 -0.04 -0.00 -0.01 -0.04 2.28 2.19 1dapA1 PRO 146 HB3 0.01 0.02 0.05 -0.04 2.02 2.07 1dapA1 PRO 146 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 1dapA1 PRO 146 HG3 0.04 0.03 0.05 -0.04 2.03 2.11 1dapA1 PRO 146 HD2 0.05 0.06 0.35 -0.04 3.68 4.10 1dapA1 PRO 146 HD3 0.13 0.16 -0.08 -0.04 3.65 3.81 1dapA1 GLY 147 H 0.04 0.50 0.31 -0.55 8.43 8.74 1dapA1 GLY 147 HA2 -0.09 0.11 0.35 -0.51 4.01 3.87 1dapA1 GLY 147 HA3 -0.69 -0.01 0.35 -0.51 4.01 3.15 1dapA1 LEU 148 H -0.11 0.53 0.28 -0.55 8.37 8.52 1dapA1 LEU 148 HA 0.02 0.15 0.58 -0.75 4.35 4.34 1dapA1 LEU 148 HB2 0.10 0.11 0.20 -0.04 1.64 2.01 1dapA1 LEU 148 HB3 0.09 -0.10 0.09 -0.04 1.64 1.68 1dapA1 LEU 148 HG 0.02 -0.10 -0.10 -0.04 1.64 1.42 1dapA1 LEU 148 HD13 -0.03 0.04 0.00 -0.04 0.93 0.90 1dapA1 LEU 148 HD23 0.06 0.03 0.09 -0.04 0.89 1.03 1dapA1 SER 149 H -0.03 0.55 0.36 -0.55 8.46 8.79 1dapA1 SER 149 HA 0.07 0.19 1.08 -0.75 4.49 5.08 1dapA1 SER 149 HB2 -0.06 0.12 0.02 -0.04 3.95 3.99 1dapA1 SER 149 HB3 -0.05 0.09 0.22 -0.04 3.93 4.15 1dapA1 GLN 150 H 0.07 0.27 0.19 -0.55 8.47 8.45 1dapA1 GLN 150 HA 0.05 0.13 0.50 -0.75 4.36 4.28 1dapA1 GLN 150 HB2 0.05 0.06 0.17 -0.04 2.15 2.40 1dapA1 GLN 150 HB3 0.04 -0.02 0.17 -0.04 2.02 2.17 1dapA1 GLN 150 HG2 0.03 -0.01 0.04 -0.04 2.40 2.42 1dapA1 GLN 150 HG3 0.03 0.00 -0.08 -0.04 2.39 2.31 1dapA1 GLN 150 HE21 0.04 0.07 0.04 -0.04 6.97 7.07 1dapA1 GLN 150 HE22 0.03 -0.01 0.03 -0.04 7.69 7.70 1dapA1 GLY 151 H 0.06 0.10 -0.10 -0.55 8.43 7.95 1dapA1 GLY 151 HA2 0.06 0.11 0.37 -0.51 4.01 4.03 1dapA1 GLY 151 HA3 0.08 0.09 0.26 -0.51 4.01 3.93 1dapA1 HIS 152 H 0.21 0.10 -0.21 -0.55 8.41 7.96 1dapA1 HIS 152 HA 0.05 0.17 0.70 -0.75 4.63 4.79 1dapA1 HIS 152 HB2 -0.07 -0.01 0.13 -0.04 3.26 3.28 1dapA1 HIS 152 HB3 -0.11 0.03 0.01 -0.04 3.20 3.08 1dapA1 HIS 152 HD2 -1.15 0.06 0.04 -0.04 6.97 5.87 1dapA1 HIS 152 HE1 -0.24 -0.02 -0.00 -0.04 7.75 7.44 1dapA1 SER 153 H 0.09 0.48 -0.02 -0.55 8.46 8.47 1dapA1 SER 153 HA 0.08 0.01 0.32 -0.75 4.49 4.13 1dapA1 SER 153 HB2 0.04 0.03 0.26 -0.04 3.95 4.24 1dapA1 SER 153 HB3 0.04 0.12 0.10 -0.04 3.93 4.16 1dapA1 ASP 154 H 0.03 0.44 -0.20 -0.55 8.40 8.12 1dapA1 ASP 154 HA 0.00 0.05 0.32 -0.75 4.63 4.25 1dapA1 ASP 154 HB2 0.01 0.05 0.15 -0.04 2.71 2.87 1dapA1 ASP 154 HB3 -0.01 -0.00 -0.01 -0.04 2.70 2.63 1dapA1 ALA 155 H -0.09 0.30 -0.30 -0.55 8.40 7.76 1dapA1 ALA 155 HA -0.26 0.03 0.39 -0.75 4.34 3.75 1dapA1 ALA 155 HB3 -0.59 0.03 0.08 -0.04 1.41 0.89 1dapA1 LEU 156 H 0.06 0.49 -0.21 -0.55 8.37 8.16 1dapA1 LEU 156 HA -0.01 0.01 0.35 -0.75 4.35 3.95 1dapA1 LEU 156 HB2 0.05 0.21 0.07 -0.04 1.64 1.93 1dapA1 LEU 156 HB3 -0.00 -0.07 -0.13 -0.04 1.64 1.40 1dapA1 LEU 156 HG 0.29 0.13 -0.05 -0.04 1.64 1.98 1dapA1 LEU 156 HD13 0.05 -0.06 -0.22 -0.04 0.93 0.66 1dapA1 LEU 156 HD23 -0.21 -0.01 -0.07 -0.04 0.89 0.55 1dapA1 ARG 157 H -0.01 0.47 -0.27 -0.55 8.46 8.10 1dapA1 ARG 157 HA -0.02 -0.02 0.23 -0.75 4.34 3.78 1dapA1 ARG 157 HB2 -0.01 0.11 0.11 -0.04 1.90 2.06 1dapA1 ARG 157 HB3 -0.01 -0.04 -0.08 -0.04 1.80 1.62 1dapA1 ARG 157 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.56 1dapA1 ARG 157 HG3 0.00 -0.04 -0.04 -0.04 1.67 1.56 1dapA1 ARG 157 HD2 0.02 -0.03 -0.21 -0.04 3.22 2.96 1dapA1 ARG 157 HD3 0.02 -0.06 -0.03 -0.04 3.22 3.11 1dapA1 ARG 158 H -0.05 0.40 -0.39 -0.55 8.46 7.86 1dapA1 ARG 158 HA -0.03 0.02 0.53 -0.75 4.34 4.11 1dapA1 ARG 158 HB2 -0.04 -0.10 0.12 -0.04 1.90 1.84 1dapA1 ARG 158 HB3 -0.05 -0.04 0.08 -0.04 1.80 1.75 1dapA1 ARG 158 HG2 -0.11 0.26 0.23 -0.04 1.67 2.01 1dapA1 ARG 158 HG3 -0.07 0.01 -0.23 -0.04 1.67 1.34 1dapA1 ARG 158 HD2 -0.16 -0.03 -0.01 -0.04 3.22 2.98 1dapA1 ARG 158 HD3 -0.07 -0.06 -0.01 -0.04 3.22 3.03 1dapA1 ILE 159 H -0.03 0.44 -0.53 -0.55 8.25 7.57 1dapA1 ILE 159 HA -0.03 0.06 0.47 -0.75 4.18 3.93 1dapA1 ILE 159 HB -0.03 0.17 0.10 -0.04 1.89 2.10 1dapA1 ILE 159 HG12 -0.03 -0.04 -0.03 -0.04 1.49 1.35 1dapA1 ILE 159 HG13 -0.04 0.14 -0.00 -0.04 1.21 1.26 1dapA1 ILE 159 HG23 -0.01 -0.04 -0.16 -0.04 0.93 0.68 1dapA1 ILE 159 HD13 -0.06 -0.03 -0.11 -0.04 0.88 0.63 1dapA1 PRO 160 HA -0.01 0.06 0.44 -0.51 4.44 4.41 1dapA1 PRO 160 HB2 -0.00 -0.04 0.12 -0.04 2.28 2.32 1dapA1 PRO 160 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 1dapA1 PRO 160 HG2 -0.01 -0.00 0.10 -0.04 2.03 2.08 1dapA1 PRO 160 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 1dapA1 PRO 160 HD2 -0.01 0.04 0.18 -0.04 3.68 3.85 1dapA1 PRO 160 HD3 -0.02 0.24 0.27 -0.04 3.65 4.10 1dapA1 GLY 161 H -0.01 0.20 0.19 -0.55 8.43 8.27 1dapA1 GLY 161 HA2 -0.00 -0.04 0.28 -0.51 4.01 3.74 1dapA1 GLY 161 HA3 0.00 0.06 0.51 -0.51 4.01 4.08 1dapA1 VAL 162 H -0.01 0.53 -0.24 -0.55 8.24 7.98 1dapA1 VAL 162 HA 0.01 0.01 0.65 -0.75 4.13 4.05 1dapA1 VAL 162 HB -0.02 0.28 0.05 -0.04 2.12 2.40 1dapA1 VAL 162 HG13 -0.04 -0.02 -0.36 -0.04 0.97 0.50 1dapA1 VAL 162 HG23 0.01 -0.02 -0.20 -0.04 0.95 0.70 1dapA1 GLN 163 H -0.03 0.50 0.40 -0.55 8.47 8.80 1dapA1 GLN 163 HA -0.04 0.16 0.83 -0.75 4.36 4.55 1dapA1 GLN 163 HB2 -0.05 0.17 0.20 -0.04 2.15 2.43 1dapA1 GLN 163 HB3 -0.08 -0.07 0.03 -0.04 2.02 1.86 1dapA1 GLN 163 HG2 -0.02 0.06 -0.06 -0.04 2.40 2.33 1dapA1 GLN 163 HG3 -0.02 -0.11 0.02 -0.04 2.39 2.24 1dapA1 GLN 163 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.89 1dapA1 GLN 163 HE22 -0.02 -0.06 -0.02 -0.04 7.69 7.55 1dapA1 LYS 164 H -0.18 0.36 0.33 -0.55 8.42 8.38 1dapA1 LYS 164 HA -0.23 0.17 0.74 -0.75 4.32 4.26 1dapA1 LYS 164 HB2 -0.47 -0.11 -0.02 -0.04 1.87 1.23 1dapA1 LYS 164 HB3 -1.57 0.00 -0.06 -0.04 1.79 0.13 1dapA1 LYS 164 HG2 -0.28 0.04 0.05 -0.04 1.46 1.23 1dapA1 LYS 164 HG3 -0.18 0.16 -0.06 -0.04 1.46 1.33 1dapA1 LYS 164 HD2 -0.28 -0.10 -0.05 -0.04 1.69 1.22 1dapA1 LYS 164 HD3 -0.03 0.02 -0.06 -0.04 1.68 1.57 1dapA1 LYS 164 HE2 -0.03 0.07 -0.02 -0.04 2.99 2.97 1dapA1 LYS 164 HE3 -0.05 -0.05 -0.04 -0.04 2.99 2.80 1dapA1 ALA 165 H -0.06 0.28 0.19 -0.55 8.40 8.26 1dapA1 ALA 165 HA 0.11 0.23 0.63 -0.75 4.34 4.56 1dapA1 ALA 165 HB3 -0.01 0.02 -0.07 -0.04 1.41 1.30 1dapA1 VAL 166 H 0.13 0.50 0.36 -0.55 8.24 8.68 1dapA1 VAL 166 HA 0.02 0.08 0.84 -0.75 4.13 4.31 1dapA1 VAL 166 HB 0.11 0.02 -0.28 -0.04 2.12 1.92 1dapA1 VAL 166 HG13 -0.26 -0.01 -0.11 -0.04 0.97 0.55 1dapA1 VAL 166 HG23 -0.16 0.03 0.05 -0.04 0.95 0.83 1dapA1 GLN 167 H -0.08 0.15 0.19 -0.55 8.47 8.18 1dapA1 GLN 167 HA -0.06 0.34 0.96 -0.75 4.36 4.84 1dapA1 GLN 167 HB2 0.18 0.08 0.10 -0.04 2.15 2.47 1dapA1 GLN 167 HB3 0.18 -0.02 -0.13 -0.04 2.02 2.01 1dapA1 GLN 167 HG2 0.21 0.02 -0.09 -0.04 2.40 2.50 1dapA1 GLN 167 HG3 0.05 -0.13 0.07 -0.04 2.39 2.34 1dapA1 GLN 167 HE21 -0.16 0.04 -0.44 -0.04 6.97 6.36 1dapA1 GLN 167 HE22 -0.07 -0.17 -0.41 -0.04 7.69 7.01 1dapA1 TYR 168 H 0.04 0.75 0.33 -0.55 8.29 8.86 1dapA1 TYR 168 HA 0.00 0.22 1.01 -0.75 4.56 5.04 1dapA1 TYR 168 HB2 0.11 -0.03 0.05 -0.04 3.06 3.15 1dapA1 TYR 168 HB3 0.04 -0.00 -0.10 -0.04 2.98 2.88 1dapA1 TYR 168 HD2 0.17 -0.03 -0.26 -0.04 7.15 6.99 1dapA1 TYR 168 HE2 -0.18 0.01 -0.13 -0.04 6.85 6.51 1dapA1 THR 169 H 0.08 0.63 0.32 -0.55 8.28 8.77 1dapA1 THR 169 HA 0.04 0.25 0.91 -0.75 4.39 4.84 1dapA1 THR 169 HB 0.13 -0.05 0.13 -0.04 4.32 4.49 1dapA1 THR 169 HG23 0.10 0.02 -0.07 -0.04 1.22 1.23 1dapA1 LEU 170 H 0.16 0.69 0.34 -0.55 8.37 9.01 1dapA1 LEU 170 HA 0.17 0.13 0.91 -0.75 4.35 4.80 1dapA1 LEU 170 HB2 0.09 -0.04 -0.09 -0.04 1.64 1.56 1dapA1 LEU 170 HB3 0.08 0.04 0.03 -0.04 1.64 1.75 1dapA1 LEU 170 HG 0.12 0.05 -0.21 -0.04 1.64 1.56 1dapA1 LEU 170 HD13 0.06 -0.00 -0.10 -0.04 0.93 0.85 1dapA1 LEU 170 HD23 0.13 -0.06 -0.57 -0.04 0.89 0.36 1dapA1 PRO 171 HA -0.12 0.17 0.64 -0.51 4.44 4.61 1dapA1 PRO 171 HB2 -0.16 -0.04 -0.07 -0.04 2.28 1.96 1dapA1 PRO 171 HB3 -0.27 0.03 -0.06 -0.04 2.02 1.67 1dapA1 PRO 171 HG2 0.22 0.10 -0.36 -0.04 2.03 1.96 1dapA1 PRO 171 HG3 0.29 0.07 -0.25 -0.04 2.03 2.11 1dapA1 PRO 171 HD2 0.13 0.07 -0.16 -0.04 3.68 3.68 1dapA1 PRO 171 HD3 0.27 0.22 -0.11 -0.04 3.65 3.99 1dapA1 SER 172 H -0.07 0.90 0.41 -0.55 8.46 9.16 1dapA1 SER 172 HA -0.02 0.03 0.52 -0.75 4.49 4.26 1dapA1 SER 172 HB2 0.04 0.06 -0.11 -0.04 3.95 3.90 1dapA1 SER 172 HB3 0.01 0.21 0.14 -0.04 3.93 4.25 1dapA1 GLU 173 H -0.07 0.23 0.22 -0.55 8.60 8.44 1dapA1 GLU 173 HA -0.19 0.08 0.28 -0.75 4.29 3.70 1dapA1 GLU 173 HB2 -0.07 0.08 0.15 -0.04 2.09 2.21 1dapA1 GLU 173 HB3 -0.06 -0.01 0.04 -0.04 1.99 1.92 1dapA1 GLU 173 HG2 -0.11 -0.06 0.07 -0.04 2.34 2.20 1dapA1 GLU 173 HG3 -0.09 0.05 0.03 -0.04 2.34 2.29 1dapA1 ASP 174 H -0.06 0.11 -0.17 -0.55 8.40 7.73 1dapA1 ASP 174 HA -0.06 0.07 0.47 -0.75 4.63 4.36 1dapA1 ASP 174 HB2 -0.03 -0.01 0.05 -0.04 2.71 2.68 1dapA1 ASP 174 HB3 -0.03 0.05 -0.09 -0.04 2.70 2.59 1dapA1 ALA 175 H -0.09 0.17 -0.37 -0.55 8.40 7.56 1dapA1 ALA 175 HA -0.05 0.05 0.49 -0.75 4.34 4.08 1dapA1 ALA 175 HB3 0.02 0.08 0.16 -0.04 1.41 1.63 1dapA1 LEU 176 H -0.34 0.38 -0.23 -0.55 8.37 7.63 1dapA1 LEU 176 HA -0.62 0.04 0.29 -0.75 4.35 3.31 1dapA1 LEU 176 HB2 -0.33 0.11 0.11 -0.04 1.64 1.49 1dapA1 LEU 176 HB3 -0.42 -0.01 -0.08 -0.04 1.64 1.09 1dapA1 LEU 176 HG -0.76 0.09 -0.18 -0.04 1.64 0.75 1dapA1 LEU 176 HD13 -0.45 -0.01 -0.15 -0.04 0.93 0.28 1dapA1 LEU 176 HD23 -1.40 -0.01 -0.12 -0.04 0.89 -0.68 1dapA1 GLU 177 H -0.16 0.46 -0.10 -0.55 8.60 8.25 1dapA1 GLU 177 HA -0.08 0.03 0.28 -0.75 4.29 3.76 1dapA1 GLU 177 HB2 -0.08 0.09 0.19 -0.04 2.09 2.25 1dapA1 GLU 177 HB3 -0.05 -0.00 0.06 -0.04 1.99 1.95 1dapA1 GLU 177 HG2 -0.05 -0.01 0.01 -0.04 2.34 2.25 1dapA1 GLU 177 HG3 -0.08 -0.04 0.00 -0.04 2.34 2.19 1dapA1 LYS 178 H -0.08 0.38 -0.49 -0.55 8.42 7.68 1dapA1 LYS 178 HA -0.03 0.03 0.13 -0.75 4.32 3.70 1dapA1 LYS 178 HB2 -0.03 0.01 0.01 -0.04 1.87 1.82 1dapA1 LYS 178 HB3 -0.05 0.18 0.08 -0.04 1.79 1.95 1dapA1 LYS 178 HG2 -0.03 -0.03 -0.44 -0.04 1.46 0.92 1dapA1 LYS 178 HG3 -0.01 -0.22 -0.47 -0.04 1.46 0.71 1dapA1 LYS 178 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.53 1dapA1 LYS 178 HD3 -0.01 0.10 -0.08 -0.04 1.68 1.65 1dapA1 LYS 178 HE2 -0.02 -0.05 -0.05 -0.04 2.99 2.83 1dapA1 LYS 178 HE3 -0.03 0.10 -0.07 -0.04 2.99 2.95 1dapA1 ALA 179 H -0.07 0.52 -0.21 -0.55 8.40 8.10 1dapA1 ALA 179 HA 0.03 -0.15 0.38 -0.75 4.34 3.84 1dapA1 ALA 179 HB3 0.06 0.05 -0.00 -0.04 1.41 1.47 1dapA1 ARG 180 H -0.04 0.62 -0.25 -0.55 8.46 8.24 1dapA1 ARG 180 HA 0.02 0.02 0.46 -0.75 4.34 4.09 1dapA1 ARG 180 HB2 -0.04 0.19 0.10 -0.04 1.90 2.11 1dapA1 ARG 180 HB3 -0.01 -0.05 -0.03 -0.04 1.80 1.67 1dapA1 ARG 180 HG2 -0.01 -0.05 -0.03 -0.04 1.67 1.54 1dapA1 ARG 180 HG3 -0.06 0.07 -0.08 -0.04 1.67 1.56 1dapA1 ARG 180 HD2 -0.06 -0.03 -0.15 -0.04 3.22 2.93 1dapA1 ARG 180 HD3 -0.03 -0.01 -0.06 -0.04 3.22 3.08 1dapA1 ARG 181 H -0.00 0.29 -0.52 -0.55 8.46 7.68 1dapA1 ARG 181 HA 0.01 0.18 0.74 -0.75 4.34 4.51 1dapA1 ARG 181 HB2 -0.00 0.01 0.05 -0.04 1.90 1.91 1dapA1 ARG 181 HB3 -0.00 -0.05 0.11 -0.04 1.80 1.82 1dapA1 ARG 181 HG2 -0.01 -0.01 -0.07 -0.04 1.67 1.53 1dapA1 ARG 181 HG3 -0.01 0.14 -0.12 -0.04 1.67 1.63 1dapA1 ARG 181 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1dapA1 ARG 181 HD3 -0.02 -0.04 -0.08 -0.04 3.22 3.04 1dapA1 GLY 182 H 0.05 0.31 -0.42 -0.55 8.43 7.82 1dapA1 GLY 182 HA2 0.08 0.02 0.25 -0.51 4.01 3.85 1dapA1 GLY 182 HA3 0.04 0.10 0.55 -0.51 4.01 4.19 1dapA1 GLU 183 H 0.02 0.56 -0.08 -0.55 8.60 8.56 1dapA1 GLU 183 HA 0.03 0.19 0.78 -0.75 4.29 4.53 1dapA1 GLU 183 HB2 0.00 0.07 0.01 -0.04 2.09 2.13 1dapA1 GLU 183 HB3 0.00 -0.04 0.12 -0.04 1.99 2.03 1dapA1 GLU 183 HG2 0.00 -0.03 -0.04 -0.04 2.34 2.23 1dapA1 GLU 183 HG3 0.01 0.07 -0.31 -0.04 2.34 2.07 1dapA1 ALA 184 H 0.05 0.15 -0.29 -0.55 8.40 7.77 1dapA1 ALA 184 HA -0.02 0.29 0.81 -0.75 4.34 4.67 1dapA1 ALA 184 HB3 -0.18 -0.00 -0.08 -0.04 1.41 1.10 1dapA1 GLY 185 H 0.06 0.14 -0.51 -0.55 8.43 7.58 1dapA1 GLY 185 HA2 0.16 0.05 0.19 -0.51 4.01 3.91 1dapA1 GLY 185 HA3 0.07 0.04 0.20 -0.51 4.01 3.81 1dapA1 ASP 186 H 0.03 0.13 -0.33 -0.55 8.40 7.69 1dapA1 LEU 187 H 0.04 0.48 -0.11 -0.55 8.37 8.23 1dapA1 LEU 187 HA 0.01 0.05 0.56 -0.75 4.35 4.22 1dapA1 LEU 187 HB2 -0.01 0.19 -0.02 -0.04 1.64 1.76 1dapA1 LEU 187 HB3 0.02 -0.02 -0.06 -0.04 1.64 1.54 1dapA1 LEU 187 HG -0.01 -0.04 -0.29 -0.04 1.64 1.26 1dapA1 LEU 187 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.83 1dapA1 LEU 187 HD23 0.01 0.15 0.20 -0.04 0.89 1.20 1dapA1 THR 188 H 0.02 0.13 0.09 -0.55 8.28 7.97 1dapA1 THR 188 HA 0.03 0.23 0.73 -0.75 4.39 4.62 1dapA1 THR 188 HB -0.01 -0.05 0.13 -0.04 4.32 4.36 1dapA1 THR 188 HG23 -0.00 0.04 -0.03 -0.04 1.22 1.19 1dapA1 GLY 189 H 0.04 0.21 0.18 -0.55 8.43 8.31 1dapA1 GLY 189 HA2 0.16 0.10 0.33 -0.51 4.01 4.09 1dapA1 GLY 189 HA3 0.11 0.10 0.34 -0.51 4.01 4.05 1dapA1 LYS 190 H -0.07 0.07 -0.15 -0.55 8.42 7.72 1dapA1 LYS 190 HA -0.47 0.13 0.45 -0.75 4.32 3.68 1dapA1 LYS 190 HB2 -0.17 0.01 -0.08 -0.04 1.87 1.59 1dapA1 LYS 190 HB3 -0.56 0.20 -0.08 -0.04 1.79 1.31 1dapA1 LYS 190 HG2 -0.17 -0.21 0.06 -0.04 1.46 1.11 1dapA1 LYS 190 HG3 -0.19 0.04 0.01 -0.04 1.46 1.28 1dapA1 LYS 190 HD2 -1.23 0.05 -0.16 -0.04 1.69 0.31 1dapA1 LYS 190 HD3 -0.29 -0.06 -0.07 -0.04 1.68 1.22 1dapA1 LYS 190 HE2 -0.12 -0.06 0.01 -0.04 2.99 2.78 1dapA1 LYS 190 HE3 -0.21 -0.00 0.07 -0.04 2.99 2.81 1dapA1 GLN 191 H 0.05 0.46 -0.50 -0.55 8.47 7.94 1dapA1 GLN 191 HA 0.05 0.21 0.86 -0.75 4.36 4.73 1dapA1 GLN 191 HB2 0.04 0.05 0.09 -0.04 2.15 2.28 1dapA1 GLN 191 HB3 0.03 -0.01 0.04 -0.04 2.02 2.04 1dapA1 GLN 191 HG2 0.01 0.03 0.02 -0.04 2.40 2.42 1dapA1 GLN 191 HG3 -0.00 0.02 -0.16 -0.04 2.39 2.21 1dapA1 GLN 191 HE21 0.01 0.05 0.07 -0.04 6.97 7.06 1dapA1 GLN 191 HE22 0.01 0.09 0.07 -0.04 7.69 7.83 1dapA1 THR 192 H 0.18 0.23 -0.05 -0.55 8.28 8.10 1dapA1 THR 192 HA 0.15 0.09 0.74 -0.75 4.39 4.61 1dapA1 THR 192 HB 0.12 -0.04 0.08 -0.04 4.32 4.44 1dapA1 THR 192 HG23 0.06 0.06 -0.15 -0.04 1.22 1.16 1dapA1 HIS 193 H 0.39 0.34 0.01 -0.55 8.41 8.61 1dapA1 HIS 193 HA 0.18 0.14 1.28 -0.75 4.63 5.48 1dapA1 HIS 193 HB2 0.17 0.00 -0.08 -0.04 3.26 3.32 1dapA1 HIS 193 HB3 0.12 0.05 0.00 -0.04 3.20 3.33 1dapA1 HIS 193 HD2 0.29 0.12 -0.25 -0.04 6.97 7.08 1dapA1 HIS 193 HE1 0.21 0.11 0.06 -0.04 7.75 8.09 1dapA1 LYS 194 H 0.21 0.62 0.37 -0.55 8.42 9.07 1dapA1 LYS 194 HA 0.19 0.21 0.90 -0.75 4.32 4.86 1dapA1 LYS 194 HB2 0.12 0.02 -0.01 -0.04 1.87 1.95 1dapA1 LYS 194 HB3 0.10 -0.07 -0.15 -0.04 1.79 1.63 1dapA1 LYS 194 HG2 0.09 -0.08 -0.15 -0.04 1.46 1.28 1dapA1 LYS 194 HG3 0.09 0.12 -0.18 -0.04 1.46 1.44 1dapA1 LYS 194 HD2 0.05 -0.03 -0.12 -0.04 1.69 1.55 1dapA1 LYS 194 HD3 0.06 0.02 -0.11 -0.04 1.68 1.60 1dapA1 LYS 194 HE2 0.07 0.04 -0.10 -0.04 2.99 2.96 1dapA1 LYS 194 HE3 0.04 -0.03 -0.10 -0.04 2.99 2.85 1dapA1 ARG 195 H 0.11 0.69 0.36 -0.55 8.46 9.07 1dapA1 ARG 195 HA 0.05 0.31 1.11 -0.75 4.34 5.06 1dapA1 ARG 195 HB2 0.22 -0.04 0.06 -0.04 1.90 2.09 1dapA1 ARG 195 HB3 0.00 -0.03 0.08 -0.04 1.80 1.81 1dapA1 ARG 195 HG2 -0.25 -0.03 -0.32 -0.04 1.67 1.03 1dapA1 ARG 195 HG3 -0.04 0.10 0.05 -0.04 1.67 1.74 1dapA1 ARG 195 HD2 -0.26 0.04 0.02 -0.04 3.22 2.98 1dapA1 ARG 195 HD3 -0.38 -0.05 -0.00 -0.04 3.22 2.75 1dapA1 GLN 196 H 0.12 0.59 0.28 -0.55 8.47 8.91 1dapA1 GLN 196 HA -0.02 0.16 0.99 -0.75 4.36 4.74 1dapA1 GLN 196 HB2 0.11 -0.00 -0.21 -0.04 2.15 2.00 1dapA1 GLN 196 HB3 0.28 -0.05 0.11 -0.04 2.02 2.32 1dapA1 GLN 196 HG2 -0.08 0.06 -0.13 -0.04 2.40 2.21 1dapA1 GLN 196 HG3 0.00 -0.01 -0.04 -0.04 2.39 2.30 1dapA1 GLN 196 HE21 0.18 -0.00 -0.08 -0.04 6.97 7.02 1dapA1 GLN 196 HE22 0.12 0.00 -0.08 -0.04 7.69 7.69 1dapA1 CYS 197 H -0.20 0.70 0.38 -0.55 8.50 8.83 1dapA1 CYS 197 HA -0.05 0.24 1.17 -0.75 4.58 5.19 1dapA1 CYS 197 HB2 -0.28 -0.06 0.19 -0.04 2.97 2.77 1dapA1 CYS 197 HB3 -0.18 0.01 0.06 -0.04 2.97 2.82 1dapA1 PHE 198 H 0.04 0.65 0.35 -0.55 8.34 8.83 1dapA1 PHE 198 HA -0.14 0.20 0.93 -0.75 4.62 4.86 1dapA1 PHE 198 HB2 -0.23 -0.01 0.10 -0.04 3.15 2.97 1dapA1 PHE 198 HB3 -0.17 -0.03 -0.07 -0.04 3.06 2.75 1dapA1 PHE 198 HD2 -0.08 -0.02 -0.21 -0.04 7.28 6.93 1dapA1 PHE 198 HE2 0.18 -0.02 -0.16 -0.04 7.38 7.34 1dapA1 PHE 198 HZ 0.09 -0.00 -0.12 -0.04 7.32 7.24 1dapA1 VAL 199 H -0.17 0.79 0.36 -0.55 8.24 8.66 1dapA1 VAL 199 HA -0.02 0.28 1.27 -0.75 4.13 4.90 1dapA1 VAL 199 HB -0.42 -0.04 -0.01 -0.04 2.12 1.61 1dapA1 VAL 199 HG13 0.04 0.00 -0.22 -0.04 0.97 0.75 1dapA1 VAL 199 HG23 -0.25 -0.00 -0.22 -0.04 0.95 0.44 1dapA1 VAL 200 H -0.11 0.73 0.34 -0.55 8.24 8.65 1dapA1 VAL 200 HA 0.08 0.25 0.97 -0.75 4.13 4.67 1dapA1 VAL 200 HB -0.35 0.05 0.24 -0.04 2.12 2.02 1dapA1 VAL 200 HG13 -0.07 -0.03 -0.06 -0.04 0.97 0.76 1dapA1 VAL 200 HG23 -0.03 0.05 -0.19 -0.04 0.95 0.73 1dapA1 ALA 201 H 0.18 0.32 0.16 -0.55 8.40 8.51 1dapA1 ALA 201 HA 0.06 0.11 0.71 -0.75 4.34 4.46 1dapA1 ALA 201 HB3 0.16 0.03 -0.14 -0.04 1.41 1.41 1dapA1 ASP 202 H 0.02 0.23 0.17 -0.55 8.40 8.27 1dapA1 ASP 202 HA -0.04 0.04 0.42 -0.75 4.63 4.29 1dapA1 ASP 202 HB2 -0.03 0.11 0.19 -0.04 2.71 2.93 1dapA1 ASP 202 HB3 -0.06 -0.03 0.14 -0.04 2.70 2.71 1dapA1 ALA 203 H -0.21 0.16 0.23 -0.55 8.40 8.03 1dapA1 ALA 203 HA -1.66 0.12 0.43 -0.75 4.34 2.47 1dapA1 ALA 203 HB3 -0.28 0.03 0.13 -0.04 1.41 1.24 1dapA1 ALA 204 H -0.19 0.03 -0.28 -0.55 8.40 7.42 1dapA1 ALA 204 HA -0.14 0.10 0.42 -0.75 4.34 3.97 1dapA1 ALA 204 HB3 -0.08 0.01 0.06 -0.04 1.41 1.36 1dapA1 ASP 205 H -0.14 0.30 -0.31 -0.55 8.40 7.71 1dapA1 ASP 205 HA -0.05 0.15 0.72 -0.75 4.63 4.69 1dapA1 ASP 205 HB2 0.00 0.10 0.03 -0.04 2.71 2.80 1dapA1 ASP 205 HB3 0.00 0.01 0.11 -0.04 2.70 2.78 1dapA1 HIS 206 H -0.27 0.36 -0.24 -0.55 8.41 7.71 1dapA1 HIS 206 HA -0.53 0.01 0.25 -0.75 4.63 3.61 1dapA1 HIS 206 HB2 -0.37 0.08 0.07 -0.04 3.26 3.00 1dapA1 HIS 206 HB3 -0.79 -0.01 -0.08 -0.04 3.20 2.27 1dapA1 HIS 206 HD2 -0.49 -0.08 -0.22 -0.04 6.97 6.13 1dapA1 HIS 206 HE1 -0.11 -0.04 -0.00 -0.04 7.75 7.56 1dapA1 GLU 207 H -0.04 0.21 -0.15 -0.55 8.60 8.06 1dapA1 GLU 207 HA 0.03 0.10 0.66 -0.75 4.29 4.33 1dapA1 GLU 207 HB2 -0.01 0.01 0.09 -0.04 2.09 2.13 1dapA1 GLU 207 HB3 -0.01 0.04 0.04 -0.04 1.99 2.02 1dapA1 GLU 207 HG2 0.01 0.00 -0.01 -0.04 2.34 2.30 1dapA1 GLU 207 HG3 0.01 0.00 0.05 -0.04 2.34 2.36 1dapA1 ARG 208 H -0.00 0.23 -0.16 -0.55 8.46 7.98 1dapA1 ARG 208 HA 0.01 0.08 0.31 -0.75 4.34 3.98 1dapA1 ARG 208 HB2 -0.00 -0.01 0.08 -0.04 1.90 1.93 1dapA1 ARG 208 HB3 0.00 0.07 0.16 -0.04 1.80 1.99 1dapA1 ARG 208 HG2 0.00 -0.03 -0.07 -0.04 1.67 1.53 1dapA1 ARG 208 HG3 -0.00 -0.00 -0.00 -0.04 1.67 1.62 1dapA1 ARG 208 HD2 0.01 0.03 -0.18 -0.04 3.22 3.03 1dapA1 ARG 208 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.14 1dapA1 ILE 209 H 0.04 0.44 -0.01 -0.55 8.25 8.17 1dapA1 ILE 209 HA 0.03 0.07 0.38 -0.75 4.18 3.90 1dapA1 ILE 209 HB 0.25 -0.00 -0.03 -0.04 1.89 2.06 1dapA1 ILE 209 HG12 0.04 -0.04 0.03 -0.04 1.49 1.49 1dapA1 ILE 209 HG13 0.07 0.35 -0.19 -0.04 1.21 1.40 1dapA1 ILE 209 HG23 0.08 -0.00 -0.20 -0.04 0.93 0.77 1dapA1 ILE 209 HD13 0.09 -0.02 -0.24 -0.04 0.88 0.67 1dapA1 GLU 210 H 0.19 0.59 -0.17 -0.55 8.60 8.66 1dapA1 GLU 210 HA 0.01 -0.03 0.28 -0.75 4.29 3.79 1dapA1 GLU 210 HB2 0.31 -0.02 0.09 -0.04 2.09 2.43 1dapA1 GLU 210 HB3 0.12 0.10 0.15 -0.04 1.99 2.31 1dapA1 GLU 210 HG2 0.02 0.02 -0.13 -0.04 2.34 2.21 1dapA1 GLU 210 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.25 1dapA1 ASN 211 H 0.03 0.36 -0.60 -0.55 8.53 7.77 1dapA1 ASN 211 HA 0.00 -0.02 0.22 -0.75 4.76 4.21 1dapA1 ASN 211 HB2 0.01 0.18 0.15 -0.04 2.88 3.19 1dapA1 ASN 211 HB3 0.01 0.06 0.03 -0.04 2.79 2.85 1dapA1 ASN 211 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 1dapA1 ASN 211 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 1dapA1 ASP 212 H 0.00 0.73 0.13 -0.55 8.40 8.72 1dapA1 ASP 212 HA -0.00 -0.01 0.45 -0.75 4.63 4.31 1dapA1 ASP 212 HB2 -0.01 0.03 0.19 -0.04 2.71 2.88 1dapA1 ASP 212 HB3 -0.02 -0.04 0.02 -0.04 2.70 2.62 1dapA1 ILE 213 H -0.07 0.62 -0.36 -0.55 8.25 7.89 1dapA1 ILE 213 HA -0.23 0.03 0.40 -0.75 4.18 3.62 1dapA1 ILE 213 HB -0.20 0.15 0.15 -0.04 1.89 1.94 1dapA1 ILE 213 HG12 -0.38 -0.05 -0.08 -0.04 1.49 0.95 1dapA1 ILE 213 HG13 -0.16 0.11 -0.10 -0.04 1.21 1.02 1dapA1 ILE 213 HG23 -0.79 -0.02 -0.22 -0.04 0.93 -0.14 1dapA1 ILE 213 HD13 -0.25 -0.04 -0.17 -0.04 0.88 0.38 1dapA1 ARG 214 H -0.08 0.53 0.08 -0.55 8.46 8.43 1dapA1 ARG 214 HA 0.01 0.04 0.32 -0.75 4.34 3.96 1dapA1 ARG 214 HB2 -0.00 0.06 0.01 -0.04 1.90 1.92 1dapA1 ARG 214 HB3 0.02 -0.04 0.10 -0.04 1.80 1.84 1dapA1 ARG 214 HG2 -0.04 -0.05 0.02 -0.04 1.67 1.56 1dapA1 ARG 214 HG3 -0.05 0.18 0.10 -0.04 1.67 1.85 1dapA1 ARG 214 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1dapA1 ARG 214 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1dapA1 THR 215 H 0.01 0.29 -0.80 -0.55 8.28 7.24 1dapA1 THR 215 HA 0.06 0.14 0.91 -0.75 4.39 4.74 1dapA1 THR 215 HB 0.04 -0.10 0.12 -0.04 4.32 4.34 1dapA1 THR 215 HG23 0.02 0.00 -0.10 -0.04 1.22 1.10 1dapA1 MET 216 H 0.09 0.60 -0.11 -0.55 8.47 8.51 1dapA1 MET 216 HA 0.10 0.10 0.45 -0.75 4.52 4.42 1dapA1 MET 216 HB2 0.10 0.24 0.25 -0.04 2.15 2.70 1dapA1 MET 216 HB3 0.39 -0.11 0.18 -0.04 2.03 2.46 1dapA1 MET 216 HG2 0.26 -0.15 -0.17 -0.04 2.63 2.52 1dapA1 MET 216 HG3 0.09 0.06 0.02 -0.04 2.56 2.69 1dapA1 MET 216 HE3 -0.02 0.03 -0.16 -0.04 2.10 1.92 1dapA1 PRO 217 HA 0.10 -0.04 0.50 -0.51 4.44 4.49 1dapA1 PRO 217 HB2 0.07 -0.01 0.05 -0.04 2.28 2.35 1dapA1 PRO 217 HB3 0.06 0.03 0.14 -0.04 2.02 2.20 1dapA1 PRO 217 HG2 0.06 -0.01 0.14 -0.04 2.03 2.18 1dapA1 PRO 217 HG3 0.05 0.07 0.16 -0.04 2.03 2.28 1dapA1 PRO 217 HD2 0.09 0.03 0.27 -0.04 3.68 4.02 1dapA1 PRO 217 HD3 0.07 0.47 0.43 -0.04 3.65 4.57 1dapA1 ASP 218 H 0.09 0.20 0.22 -0.55 8.40 8.36 1dapA1 ASP 218 HA 0.00 0.04 0.35 -0.75 4.63 4.27 1dapA1 ASP 218 HB2 0.04 0.38 0.09 -0.04 2.71 3.18 1dapA1 ASP 218 HB3 -0.14 -0.03 0.04 -0.04 2.70 2.53 1dapA1 TYR 219 H 0.21 0.23 -0.76 -0.55 8.29 7.42 1dapA1 TYR 219 HA -0.32 0.12 0.73 -0.75 4.56 4.34 1dapA1 TYR 219 HB2 -0.01 0.08 -0.06 -0.04 3.06 3.03 1dapA1 TYR 219 HB3 -0.45 -0.03 -0.06 -0.04 2.98 2.40 1dapA1 TYR 219 HD2 -0.45 0.07 -0.01 -0.04 7.15 6.71 1dapA1 TYR 219 HE2 -0.14 0.01 -0.03 -0.04 6.85 6.64 1dapA1 PHE 220 H 0.26 0.09 0.09 -0.55 8.34 8.22 1dapA1 PHE 220 HA 0.19 0.14 0.81 -0.75 4.62 5.00 1dapA1 PHE 220 HB2 0.10 0.08 0.03 -0.04 3.15 3.32 1dapA1 PHE 220 HB3 0.10 0.01 -0.13 -0.04 3.06 3.00 1dapA1 PHE 220 HD2 0.06 -0.00 -0.08 -0.04 7.28 7.21 1dapA1 PHE 220 HE2 0.00 -0.04 -0.09 -0.04 7.38 7.20 1dapA1 PHE 220 HZ 0.05 -0.06 -0.09 -0.04 7.32 7.18 1dapA1 VAL 221 H 0.24 0.16 0.12 -0.55 8.24 8.20 1dapA1 VAL 221 HA 0.17 0.23 0.63 -0.75 4.13 4.41 1dapA1 VAL 221 HB 0.10 -0.19 0.02 -0.04 2.12 2.01 1dapA1 VAL 221 HG13 0.06 0.03 -0.07 -0.04 0.97 0.95 1dapA1 VAL 221 HG23 0.12 0.15 -0.73 -0.04 0.95 0.45 1dapA1 GLY 222 H 0.08 0.24 0.15 -0.55 8.43 8.35 1dapA1 GLY 222 HA2 -0.04 -0.02 0.34 -0.51 4.01 3.79 1dapA1 GLY 222 HA3 -0.12 0.14 0.85 -0.51 4.01 4.36 1dapA1 TYR 223 H 0.25 0.28 -0.23 -0.55 8.29 8.03 1dapA1 TYR 223 HA 0.07 0.23 0.74 -0.75 4.56 4.84 1dapA1 TYR 223 HB2 0.14 0.06 -0.10 -0.04 3.06 3.13 1dapA1 TYR 223 HB3 0.10 0.08 0.05 -0.04 2.98 3.17 1dapA1 TYR 223 HD2 0.09 0.16 -0.17 -0.04 7.15 7.19 1dapA1 TYR 223 HE2 0.05 0.06 -0.22 -0.04 6.85 6.71 1dapA1 GLU 224 H 0.24 0.23 0.22 -0.55 8.60 8.74 1dapA1 GLU 224 HA 0.10 0.10 0.75 -0.75 4.29 4.49 1dapA1 GLU 224 HB2 0.11 0.06 0.20 -0.04 2.09 2.42 1dapA1 GLU 224 HB3 0.11 -0.08 0.16 -0.04 1.99 2.14 1dapA1 GLU 224 HG2 0.06 0.05 0.09 -0.04 2.34 2.49 1dapA1 GLU 224 HG3 0.06 0.02 0.09 -0.04 2.34 2.47 1dapA1 VAL 225 H 0.08 0.27 0.22 -0.55 8.24 8.26 1dapA1 VAL 225 HA 0.11 0.27 0.84 -0.75 4.13 4.59 1dapA1 VAL 225 HB 0.05 -0.03 0.08 -0.04 2.12 2.18 1dapA1 VAL 225 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.77 1dapA1 VAL 225 HG23 0.27 0.03 -0.21 -0.04 0.95 1.00 1dapA1 GLU 226 H -0.01 0.59 0.40 -0.55 8.60 9.04 1dapA1 GLU 226 HA -0.05 0.15 0.72 -0.75 4.29 4.36 1dapA1 GLU 226 HB2 -0.03 0.02 0.17 -0.04 2.09 2.20 1dapA1 GLU 226 HB3 -0.01 0.01 -0.02 -0.04 1.99 1.94 1dapA1 GLU 226 HG2 -0.09 -0.10 0.08 -0.04 2.34 2.19 1dapA1 GLU 226 HG3 -0.16 0.03 -0.19 -0.04 2.34 1.98 1dapA1 VAL 227 H -0.14 0.24 0.16 -0.55 8.24 7.95 1dapA1 VAL 227 HA -0.35 0.19 0.98 -0.75 4.13 4.20 1dapA1 VAL 227 HB -0.20 -0.00 0.05 -0.04 2.12 1.92 1dapA1 VAL 227 HG13 -0.62 -0.01 -0.21 -0.04 0.97 0.09 1dapA1 VAL 227 HG23 -0.21 0.00 -0.25 -0.04 0.95 0.45 1dapA1 ASN 228 H -0.54 0.40 0.19 -0.55 8.53 8.04 1dapA1 ASN 228 HA -0.19 0.16 0.90 -0.75 4.76 4.87 1dapA1 ASN 228 HB2 -0.59 0.00 0.11 -0.04 2.88 2.37 1dapA1 ASN 228 HB3 -0.08 -0.00 -0.06 -0.04 2.79 2.60 1dapA1 ASN 228 HD21 -0.41 -0.03 -0.16 -0.04 7.03 6.39 1dapA1 ASN 228 HD22 -1.26 0.26 -0.07 -0.04 7.74 6.62 1dapA1 PHE 229 H 0.05 0.23 0.13 -0.55 8.34 8.19 1dapA1 PHE 229 HA -0.13 0.39 0.99 -0.75 4.62 5.12 1dapA1 PHE 229 HB2 -0.21 -0.04 0.22 -0.04 3.15 3.08 1dapA1 PHE 229 HB3 -0.35 0.02 0.12 -0.04 3.06 2.82 1dapA1 PHE 229 HD2 -0.30 0.03 -0.07 -0.04 7.28 6.90 1dapA1 PHE 229 HE2 -0.16 0.02 -0.12 -0.04 7.38 7.08 1dapA1 PHE 229 HZ -0.13 -0.01 -0.03 -0.04 7.32 7.11 1dapA1 ILE 230 H 0.14 0.57 0.20 -0.55 8.25 8.61 1dapA1 ILE 230 HA 0.16 0.24 1.12 -0.75 4.18 4.94 1dapA1 ILE 230 HB 0.21 -0.08 -0.03 -0.04 1.89 1.95 1dapA1 ILE 230 HG12 0.25 0.02 -0.21 -0.04 1.49 1.51 1dapA1 ILE 230 HG13 0.28 -0.02 -0.35 -0.04 1.21 1.08 1dapA1 ILE 230 HG23 0.25 0.01 -0.23 -0.04 0.93 0.91 1dapA1 ILE 230 HD13 0.33 0.00 -0.27 -0.04 0.88 0.91 1dapA1 ASP 231 H 0.13 0.14 0.14 -0.55 8.40 8.26 1dapA1 ASP 231 HA 0.10 0.12 0.43 -0.75 4.63 4.53 1dapA1 ASP 231 HB2 0.09 0.13 0.17 -0.04 2.71 3.05 1dapA1 ASP 231 HB3 0.10 -0.19 0.10 -0.04 2.70 2.67 1dapA1 GLU 232 H 0.07 0.19 0.18 -0.55 8.60 8.50 1dapA1 GLU 232 HA 0.11 0.14 0.32 -0.75 4.29 4.10 1dapA1 GLU 232 HB2 0.01 0.05 0.11 -0.04 2.09 2.23 1dapA1 GLU 232 HB3 0.04 -0.01 0.12 -0.04 1.99 2.11 1dapA1 GLU 232 HG2 0.06 0.01 -0.17 -0.04 2.34 2.20 1dapA1 GLU 232 HG3 0.07 -0.03 0.07 -0.04 2.34 2.41 1dapA1 ALA 233 H 0.08 0.05 -0.24 -0.55 8.40 7.75 1dapA1 ALA 233 HA 0.08 0.14 0.43 -0.75 4.34 4.23 1dapA1 ALA 233 HB3 0.05 0.02 0.03 -0.04 1.41 1.48 1dapA1 THR 234 H 0.12 0.10 -0.19 -0.55 8.28 7.76 1dapA1 THR 234 HA 0.05 0.12 0.47 -0.75 4.39 4.28 1dapA1 THR 234 HB 0.10 0.06 0.05 -0.04 4.32 4.49 1dapA1 THR 234 HG23 0.08 -0.01 0.03 -0.04 1.22 1.28 1dapA1 PHE 235 H 0.28 0.34 -0.45 -0.55 8.34 7.95 1dapA1 PHE 235 HA 0.28 0.05 0.24 -0.75 4.62 4.43 1dapA1 PHE 235 HB2 0.09 0.02 -0.11 -0.04 3.15 3.10 1dapA1 PHE 235 HB3 0.07 0.12 0.04 -0.04 3.06 3.25 1dapA1 PHE 235 HD2 0.04 -0.01 -0.34 -0.04 7.28 6.94 1dapA1 PHE 235 HE2 0.01 0.06 -0.15 -0.04 7.38 7.26 1dapA1 PHE 235 HZ 0.01 0.11 -0.19 -0.04 7.32 7.22 1dapA1 ASP 236 H 0.26 0.55 -0.04 -0.55 8.40 8.62 1dapA1 ASP 236 HA 0.14 0.07 0.50 -0.75 4.63 4.58 1dapA1 ASP 236 HB2 0.11 0.03 0.15 -0.04 2.71 2.96 1dapA1 ASP 236 HB3 0.07 -0.00 -0.03 -0.04 2.70 2.70 1dapA1 SER 237 H 0.04 0.41 -0.29 -0.55 8.46 8.07 1dapA1 SER 237 HA -0.03 0.06 0.43 -0.75 4.49 4.20 1dapA1 SER 237 HB2 -0.01 -0.05 0.07 -0.04 3.95 3.92 1dapA1 SER 237 HB3 0.01 0.23 0.18 -0.04 3.93 4.30 1dapA1 GLU 238 H -0.14 0.59 -0.10 -0.55 8.60 8.41 1dapA1 GLU 238 HA -0.27 0.33 1.38 -0.75 4.29 4.97 1dapA1 GLU 238 HB2 -0.78 -0.03 0.06 -0.04 2.09 1.30 1dapA1 GLU 238 HB3 -0.30 -0.01 0.06 -0.04 1.99 1.70 1dapA1 GLU 238 HG2 -0.13 -0.16 -0.05 -0.04 2.34 1.96 1dapA1 GLU 238 HG3 -0.16 0.09 0.08 -0.04 2.34 2.31 1dapA1 HIS 239 H -0.32 0.68 -0.05 -0.55 8.41 8.17 1dapA1 HIS 239 HA -0.22 0.17 0.97 -0.75 4.63 4.80 1dapA1 HIS 239 HB2 -1.30 0.08 0.10 -0.04 3.26 2.10 1dapA1 HIS 239 HB3 -0.56 -0.05 0.12 -0.04 3.20 2.67 1dapA1 HIS 239 HD2 -0.27 0.04 -0.17 -0.04 6.97 6.53 1dapA1 HIS 239 HE1 -0.97 -0.01 -0.13 -0.04 7.75 6.59 1dapA1 THR 240 H -0.17 0.16 -0.25 -0.55 8.28 7.47 1dapA1 THR 240 HA -0.05 0.23 0.95 -0.75 4.39 4.77 1dapA1 THR 240 HB -0.01 -0.06 0.15 -0.04 4.32 4.36 1dapA1 THR 240 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 1dapA1 GLY 241 H -0.07 0.07 -0.13 -0.55 8.43 7.75 1dapA1 GLY 241 HA2 -0.02 0.06 0.44 -0.51 4.01 3.98 1dapA1 GLY 241 HA3 -0.04 0.05 0.33 -0.51 4.01 3.85 1dapA1 MET 242 H 0.01 0.14 0.14 -0.55 8.47 8.21 1dapA1 MET 242 HA 0.07 0.24 0.79 -0.75 4.52 4.86 1dapA1 MET 242 HB2 0.07 -0.22 0.33 -0.04 2.15 2.29 1dapA1 MET 242 HB3 0.07 0.03 0.18 -0.04 2.03 2.28 1dapA1 MET 242 HG2 0.03 0.15 -0.29 -0.04 2.63 2.48 1dapA1 MET 242 HG3 0.03 -0.03 0.09 -0.04 2.56 2.60 1dapA1 MET 242 HE3 0.07 -0.01 0.07 -0.04 2.10 2.18 1dapA1 PRO 243 HA -0.01 0.09 0.44 -0.51 4.44 4.45 1dapA1 PRO 243 HB2 -0.07 0.13 0.11 -0.04 2.28 2.41 1dapA1 PRO 243 HB3 -0.06 0.06 0.16 -0.04 2.02 2.14 1dapA1 PRO 243 HG2 -0.01 -0.08 -0.01 -0.04 2.03 1.89 1dapA1 PRO 243 HG3 -0.09 0.07 0.00 -0.04 2.03 1.97 1dapA1 PRO 243 HD2 0.10 0.16 -0.11 -0.04 3.68 3.79 1dapA1 PRO 243 HD3 0.00 0.04 -0.14 -0.04 3.65 3.51 1dapA1 HIS 244 H -0.05 0.59 0.39 -0.55 8.41 8.80 1dapA1 HIS 244 HA 0.02 0.21 0.37 -0.75 4.63 4.47 1dapA1 HIS 244 HB2 0.09 0.07 -0.23 -0.04 3.26 3.15 1dapA1 HIS 244 HB3 -0.18 -0.05 0.09 -0.04 3.20 3.02 1dapA1 HIS 244 HD2 0.28 -0.01 0.11 -0.04 6.97 7.30 1dapA1 HIS 244 HE1 0.43 0.00 -0.12 -0.04 7.75 8.02 1dapA1 GLY 245 H 0.10 0.28 0.22 -0.55 8.43 8.48 1dapA1 GLY 245 HA2 -0.68 -0.09 0.18 -0.51 4.01 2.91 1dapA1 GLY 245 HA3 -0.19 0.30 0.67 -0.51 4.01 4.28 1dapA1 GLY 246 H -0.03 0.56 0.40 -0.55 8.43 8.81 1dapA1 GLY 246 HA2 0.34 0.16 0.26 -0.51 4.01 4.26 1dapA1 GLY 246 HA3 0.53 0.09 0.82 -0.51 4.01 4.93 1dapA1 HIS 247 H 0.17 0.57 0.35 -0.55 8.41 8.95 1dapA1 HIS 247 HA -0.11 0.35 1.03 -0.75 4.63 5.15 1dapA1 HIS 247 HB2 0.10 -0.11 0.08 -0.04 3.26 3.30 1dapA1 HIS 247 HB3 -0.03 0.04 -0.09 -0.04 3.20 3.07 1dapA1 HIS 247 HD2 0.03 0.00 -0.29 -0.04 6.97 6.67 1dapA1 HIS 247 HE1 -0.09 -0.01 -0.08 -0.04 7.75 7.52 1dapA1 VAL 248 H -0.11 0.67 0.36 -0.55 8.24 8.61 1dapA1 VAL 248 HA -0.15 0.29 1.08 -0.75 4.13 4.60 1dapA1 VAL 248 HB -0.06 -0.08 0.21 -0.04 2.12 2.16 1dapA1 VAL 248 HG13 -0.09 0.01 -0.17 -0.04 0.97 0.67 1dapA1 VAL 248 HG23 -0.70 -0.01 -0.05 -0.04 0.95 0.15 1dapA1 ILE 249 H 0.08 0.69 0.29 -0.55 8.25 8.77 1dapA1 ILE 249 HA 0.07 0.30 1.08 -0.75 4.18 4.88 1dapA1 ILE 249 HB 0.23 -0.03 0.08 -0.04 1.89 2.13 1dapA1 ILE 249 HG12 0.06 0.03 -0.08 -0.04 1.49 1.47 1dapA1 ILE 249 HG13 0.12 -0.12 -0.47 -0.04 1.21 0.70 1dapA1 ILE 249 HG23 0.10 0.00 -0.29 -0.04 0.93 0.70 1dapA1 ILE 249 HD13 -0.07 0.00 -0.13 -0.04 0.88 0.64 1dapA1 THR 250 H 0.05 0.50 0.34 -0.55 8.28 8.62 1dapA1 THR 250 HA 0.04 0.30 1.06 -0.75 4.39 5.04 1dapA1 THR 250 HB 0.01 -0.05 0.13 -0.04 4.32 4.36 1dapA1 THR 250 HG23 -0.06 0.01 -0.19 -0.04 1.22 0.95 1dapA1 THR 251 H 0.08 0.65 0.45 -0.55 8.28 8.92 1dapA1 THR 251 HA 0.09 0.44 1.13 -0.75 4.39 5.30 1dapA1 THR 251 HB 0.07 -0.04 0.10 -0.04 4.32 4.40 1dapA1 THR 251 HG23 0.07 -0.02 -0.11 -0.04 1.22 1.12 1dapA1 GLY 252 H 0.12 0.40 0.39 -0.55 8.43 8.80 1dapA1 GLY 252 HA2 0.11 0.05 0.70 -0.51 4.01 4.36 1dapA1 GLY 252 HA3 0.14 0.15 0.38 -0.51 4.01 4.16 1dapA1 ASP 253 H 0.09 0.27 0.20 -0.55 8.40 8.42 1dapA1 ASP 253 HA 0.10 0.35 1.03 -0.75 4.63 5.37 1dapA1 ASP 253 HB2 0.04 0.04 0.02 -0.04 2.71 2.78 1dapA1 ASP 253 HB3 0.05 0.03 0.13 -0.04 2.70 2.87 1dapA1 THR 254 H 0.19 0.44 0.30 -0.55 8.28 8.65 1dapA1 THR 254 HA 0.13 0.25 0.94 -0.75 4.39 4.95 1dapA1 THR 254 HB 0.18 0.01 0.17 -0.04 4.32 4.64 1dapA1 THR 254 HG23 0.14 0.01 -0.17 -0.04 1.22 1.16 1dapA1 GLY 255 H 0.07 -0.10 -0.01 -0.55 8.43 7.84 1dapA1 GLY 255 HA2 0.02 0.03 0.34 -0.51 4.01 3.90 1dapA1 GLY 255 HA3 0.09 0.27 0.91 -0.51 4.01 4.77 1dapA1 GLY 256 H -0.06 -0.01 0.17 -0.55 8.43 7.98 1dapA1 GLY 256 HA2 -0.21 0.02 0.29 -0.51 4.01 3.60 1dapA1 GLY 256 HA3 -0.44 0.23 0.62 -0.51 4.01 3.91 1dapA1 PHE 257 H 0.01 -0.13 -0.03 -0.55 8.34 7.63 1dapA1 PHE 257 HA -0.08 0.22 0.98 -0.75 4.62 4.98 1dapA1 PHE 257 HB2 0.03 -0.09 -0.03 -0.04 3.15 3.02 1dapA1 PHE 257 HB3 -0.12 0.10 -0.00 -0.04 3.06 2.99 1dapA1 PHE 257 HD2 0.00 -0.01 -0.15 -0.04 7.28 7.08 1dapA1 PHE 257 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.31 1dapA1 PHE 257 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.23 1dapA1 ASN 258 H -0.07 0.19 0.17 -0.55 8.53 8.28 1dapA1 ASN 258 HA -0.08 0.30 1.19 -0.75 4.76 5.41 1dapA1 ASN 258 HB2 -0.04 -0.05 0.03 -0.04 2.88 2.78 1dapA1 ASN 258 HB3 -0.05 -0.00 -0.10 -0.04 2.79 2.59 1dapA1 ASN 258 HD21 0.04 -0.06 -0.09 -0.04 7.03 6.89 1dapA1 ASN 258 HD22 0.02 -0.08 -0.07 -0.04 7.74 7.56 1dapA1 HIS 259 H 0.04 0.43 0.36 -0.55 8.41 8.69 1dapA1 HIS 259 HA 0.04 0.11 0.91 -0.75 4.63 4.94 1dapA1 HIS 259 HB2 0.04 -0.02 0.06 -0.04 3.26 3.31 1dapA1 HIS 259 HB3 0.03 0.03 -0.06 -0.04 3.20 3.15 1dapA1 HIS 259 HD2 0.07 0.09 -0.20 -0.04 6.97 6.88 1dapA1 HIS 259 HE1 0.01 -0.01 -0.12 -0.04 7.75 7.58 1dapA1 THR 260 H 0.08 0.18 0.20 -0.55 8.28 8.19 1dapA1 THR 260 HA 0.08 0.42 1.39 -0.75 4.39 5.53 1dapA1 THR 260 HB 0.05 0.09 0.18 -0.04 4.32 4.60 1dapA1 THR 260 HG23 0.03 0.04 -0.07 -0.04 1.22 1.18 1dapA1 VAL 261 H 0.06 0.69 0.34 -0.55 8.24 8.78 1dapA1 VAL 261 HA 0.04 0.17 0.95 -0.75 4.13 4.54 1dapA1 VAL 261 HB 0.03 -0.04 0.25 -0.04 2.12 2.32 1dapA1 VAL 261 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.80 1dapA1 VAL 261 HG23 0.03 0.02 -0.10 -0.04 0.95 0.85 1dapA1 GLU 262 H 0.05 0.22 0.12 -0.55 8.60 8.45 1dapA1 GLU 262 HA 0.07 0.42 1.35 -0.75 4.29 5.38 1dapA1 GLU 262 HB2 0.05 0.00 -0.09 -0.04 2.09 2.01 1dapA1 GLU 262 HB3 0.04 -0.02 0.06 -0.04 1.99 2.04 1dapA1 GLU 262 HG2 0.05 -0.06 -0.28 -0.04 2.34 2.01 1dapA1 GLU 262 HG3 0.10 0.05 -0.06 -0.04 2.34 2.38 1dapA1 TYR 263 H 0.11 0.75 0.37 -0.55 8.29 8.97 1dapA1 TYR 263 HA -0.01 0.15 0.90 -0.75 4.56 4.84 1dapA1 TYR 263 HB2 -0.01 0.05 0.03 -0.04 3.06 3.09 1dapA1 TYR 263 HB3 -0.11 -0.10 0.21 -0.04 2.98 2.93 1dapA1 TYR 263 HD2 0.02 -0.01 -0.06 -0.04 7.15 7.07 1dapA1 TYR 263 HE2 0.31 -0.04 -0.13 -0.04 6.85 6.95 1dapA1 ILE 264 H -0.36 0.24 0.14 -0.55 8.25 7.72 1dapA1 ILE 264 HA -0.40 0.33 1.23 -0.75 4.18 4.59 1dapA1 ILE 264 HB -0.24 -0.01 0.08 -0.04 1.89 1.67 1dapA1 ILE 264 HG12 -0.29 0.05 -0.20 -0.04 1.49 1.00 1dapA1 ILE 264 HG13 -0.12 -0.08 -0.33 -0.04 1.21 0.65 1dapA1 ILE 264 HG23 -0.46 0.01 -0.14 -0.04 0.93 0.29 1dapA1 ILE 264 HD13 -0.05 0.01 -0.08 -0.04 0.88 0.72 1dapA1 LEU 265 H -0.25 0.67 0.35 -0.55 8.37 8.59 1dapA1 LEU 265 HA -0.37 0.17 0.92 -0.75 4.35 4.32 1dapA1 LEU 265 HB2 -0.13 -0.01 0.07 -0.04 1.64 1.53 1dapA1 LEU 265 HB3 -0.59 -0.05 -0.10 -0.04 1.64 0.85 1dapA1 LEU 265 HG -0.17 0.02 -0.29 -0.04 1.64 1.16 1dapA1 LEU 265 HD13 -0.36 -0.02 -0.12 -0.04 0.93 0.39 1dapA1 LEU 265 HD23 -0.42 0.05 0.03 -0.04 0.89 0.51 1dapA1 LYS 266 H -0.29 0.25 0.11 -0.55 8.42 7.94 1dapA1 LYS 266 HA -0.21 0.21 0.91 -0.75 4.32 4.48 1dapA1 LYS 266 HB2 -0.16 -0.00 0.14 -0.04 1.87 1.81 1dapA1 LYS 266 HB3 -0.13 0.00 -0.01 -0.04 1.79 1.61 1dapA1 LYS 266 HG2 -0.14 -0.01 -0.13 -0.04 1.46 1.14 1dapA1 LYS 266 HG3 -0.10 0.01 -0.01 -0.04 1.46 1.31 1dapA1 LYS 266 HD2 -0.12 0.02 0.19 -0.04 1.69 1.74 1dapA1 LYS 266 HD3 -0.20 0.15 0.54 -0.04 1.68 2.13 1dapA1 LYS 266 HE2 -0.17 -0.06 -0.07 -0.04 2.99 2.65 1dapA1 LYS 266 HE3 -0.04 -0.05 0.02 -0.04 2.99 2.88 1dapA1 LEU 267 H -0.27 0.74 0.27 -0.55 8.37 8.57 1dapA1 LEU 267 HA -0.20 0.13 0.87 -0.75 4.35 4.40 1dapA1 LEU 267 HB2 -0.29 -0.06 0.01 -0.04 1.64 1.25 1dapA1 LEU 267 HB3 -0.24 -0.05 -0.11 -0.04 1.64 1.20 1dapA1 LEU 267 HG -0.67 0.10 -0.28 -0.04 1.64 0.74 1dapA1 LEU 267 HD13 -1.15 -0.02 -0.16 -0.04 0.93 -0.44 1dapA1 LEU 267 HD23 -0.83 0.03 -0.41 -0.04 0.89 -0.37 1dapA1 ASP 268 H -0.08 0.23 0.19 -0.55 8.40 8.19 1dapA1 ASP 268 HA -0.07 0.13 0.53 -0.75 4.63 4.47 1dapA1 ASP 268 HB2 -0.04 -0.01 0.15 -0.04 2.71 2.77 1dapA1 ASP 268 HB3 -0.04 0.02 0.03 -0.04 2.70 2.66 1dapA1 ARG 269 H -0.04 0.04 -0.27 -0.55 8.46 7.64 1dapA1 ARG 269 HA 0.01 0.25 0.60 -0.75 4.34 4.45 1dapA1 ARG 269 HB2 -0.00 0.15 -0.26 -0.04 1.90 1.75 1dapA1 ARG 269 HB3 0.01 -0.04 0.07 -0.04 1.80 1.79 1dapA1 ARG 269 HG2 0.02 -0.28 -0.08 -0.04 1.67 1.29 1dapA1 ARG 269 HG3 0.02 0.05 0.01 -0.04 1.67 1.71 1dapA1 ARG 269 HD2 -0.00 0.06 0.00 -0.04 3.22 3.24 1dapA1 ARG 269 HD3 -0.00 0.04 -0.02 -0.04 3.22 3.19 1dapA1 ASN 270 H 0.06 1.02 0.27 -0.55 8.53 9.33 1dapA1 ASN 270 HA 0.05 -0.03 0.38 -0.75 4.76 4.41 1dapA1 ASN 270 HB2 0.18 0.21 0.07 -0.04 2.88 3.30 1dapA1 ASN 270 HB3 0.16 0.00 0.16 -0.04 2.79 3.07 1dapA1 ASN 270 HD21 0.44 -0.02 0.02 -0.04 7.03 7.43 1dapA1 ASN 270 HD22 0.47 0.12 -0.00 -0.04 7.74 8.28 1dapA1 PRO 271 HA 0.11 0.03 0.49 -0.51 4.44 4.57 1dapA1 PRO 271 HB2 0.02 0.12 -0.16 -0.04 2.28 2.22 1dapA1 PRO 271 HB3 0.04 -0.06 -0.00 -0.04 2.02 1.96 1dapA1 PRO 271 HG2 0.03 0.07 -0.04 -0.04 2.03 2.05 1dapA1 PRO 271 HG3 0.03 0.06 0.00 -0.04 2.03 2.08 1dapA1 PRO 271 HD2 0.07 0.10 -0.01 -0.04 3.68 3.80 1dapA1 PRO 271 HD3 0.09 0.14 0.14 -0.04 3.65 3.98 1dapA1 ASP 272 H 0.06 0.21 -0.37 -0.55 8.40 7.74 1dapA1 ASP 272 HA 0.01 0.09 0.41 -0.75 4.63 4.39 1dapA1 ASP 272 HB2 0.04 0.12 0.16 -0.04 2.71 2.98 1dapA1 ASP 272 HB3 0.03 0.05 0.00 -0.04 2.70 2.74 1dapA1 PHE 273 H 0.17 0.39 0.03 -0.55 8.34 8.38 1dapA1 PHE 273 HA -0.00 0.11 0.46 -0.75 4.62 4.44 1dapA1 PHE 273 HB2 -0.09 -0.00 0.09 -0.04 3.15 3.11 1dapA1 PHE 273 HB3 -0.10 0.03 0.05 -0.04 3.06 3.00 1dapA1 PHE 273 HD2 0.01 -0.02 -0.17 -0.04 7.28 7.06 1dapA1 PHE 273 HE2 0.08 0.02 -0.06 -0.04 7.38 7.37 1dapA1 PHE 273 HZ 0.10 0.05 -0.04 -0.04 7.32 7.38 1dapA1 THR 274 H 0.24 0.53 -0.14 -0.55 8.28 8.36 1dapA1 THR 274 HA 0.27 -0.05 0.45 -0.75 4.39 4.31 1dapA1 THR 274 HB 0.14 0.03 0.12 -0.04 4.32 4.57 1dapA1 THR 274 HG23 0.10 -0.02 -0.02 -0.04 1.22 1.24 1dapA1 ALA 275 H 0.03 0.63 -0.23 -0.55 8.40 8.28 1dapA1 ALA 275 HA -0.06 -0.05 0.40 -0.75 4.34 3.88 1dapA1 ALA 275 HB3 -0.07 0.05 -0.11 -0.04 1.41 1.24 1dapA1 SER 276 H -0.11 0.51 -0.19 -0.55 8.46 8.12 1dapA1 SER 276 HA -0.13 0.07 0.54 -0.75 4.49 4.21 1dapA1 SER 276 HB2 -0.52 0.10 0.19 -0.04 3.95 3.68 1dapA1 SER 276 HB3 -0.28 -0.01 0.05 -0.04 3.93 3.64 1dapA1 SER 277 H -0.13 0.35 -0.29 -0.55 8.46 7.84 1dapA1 SER 277 HA -0.01 0.12 0.38 -0.75 4.49 4.23 1dapA1 SER 277 HB2 0.14 -0.07 -0.08 -0.04 3.95 3.90 1dapA1 SER 277 HB3 0.28 -0.01 -0.01 -0.04 3.93 4.15 1dapA1 GLN 278 H 0.04 0.45 -0.08 -0.55 8.47 8.33 1dapA1 GLN 278 HA 0.20 -0.01 0.46 -0.75 4.36 4.26 1dapA1 GLN 278 HB2 0.05 0.05 0.04 -0.04 2.15 2.25 1dapA1 GLN 278 HB3 -0.06 0.09 0.04 -0.04 2.02 2.05 1dapA1 GLN 278 HG2 0.31 0.03 -0.22 -0.04 2.40 2.48 1dapA1 GLN 278 HG3 0.16 -0.05 -0.22 -0.04 2.39 2.24 1dapA1 GLN 278 HE21 0.14 0.00 -0.25 -0.04 6.97 6.83 1dapA1 GLN 278 HE22 0.21 0.21 -0.10 -0.04 7.69 7.97 1dapA1 ILE 279 H -0.08 0.63 -0.29 -0.55 8.25 7.96 1dapA1 ILE 279 HA -0.08 0.01 0.29 -0.75 4.18 3.65 1dapA1 ILE 279 HB -0.10 0.13 0.11 -0.04 1.89 1.99 1dapA1 ILE 279 HG12 -0.43 -0.04 -0.07 -0.04 1.49 0.91 1dapA1 ILE 279 HG13 -0.41 -0.03 -0.03 -0.04 1.21 0.71 1dapA1 ILE 279 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.70 1dapA1 ILE 279 HD13 -0.14 0.02 -0.18 -0.04 0.88 0.53 1dapA1 ALA 280 H -0.01 0.35 -0.18 -0.55 8.40 8.01 1dapA1 ALA 280 HA -0.04 0.10 0.34 -0.75 4.34 3.98 1dapA1 ALA 280 HB3 -0.15 0.01 0.14 -0.04 1.41 1.38 1dapA1 PHE 281 H 0.20 0.47 -0.30 -0.55 8.34 8.16 1dapA1 PHE 281 HA 0.03 0.04 0.46 -0.75 4.62 4.40 1dapA1 PHE 281 HB2 0.08 0.08 0.12 -0.04 3.15 3.39 1dapA1 PHE 281 HB3 0.07 -0.05 -0.02 -0.04 3.06 3.01 1dapA1 PHE 281 HD2 0.03 0.08 -0.06 -0.04 7.28 7.30 1dapA1 PHE 281 HE2 0.04 -0.00 -0.04 -0.04 7.38 7.34 1dapA1 PHE 281 HZ 0.05 0.02 -0.03 -0.04 7.32 7.31 1dapA1 GLY 282 H 0.29 0.43 -0.40 -0.55 8.43 8.20 1dapA1 GLY 282 HA2 0.12 -0.03 0.30 -0.51 4.01 3.89 1dapA1 GLY 282 HA3 0.29 0.05 0.23 -0.51 4.01 4.07 1dapA1 ARG 283 H 0.11 0.46 -0.09 -0.55 8.46 8.39 1dapA1 ARG 283 HA 0.07 -0.02 0.37 -0.75 4.34 4.01 1dapA1 ARG 283 HB2 0.04 -0.06 0.05 -0.04 1.90 1.88 1dapA1 ARG 283 HB3 -0.01 0.21 0.14 -0.04 1.80 2.11 1dapA1 ARG 283 HG2 -0.01 0.19 -0.23 -0.04 1.67 1.58 1dapA1 ARG 283 HG3 0.04 -0.12 -0.03 -0.04 1.67 1.52 1dapA1 ARG 283 HD2 -0.02 0.18 -0.50 -0.04 3.22 2.84 1dapA1 ARG 283 HD3 0.01 0.08 -0.32 -0.04 3.22 2.94 1dapA1 ALA 284 H -0.02 0.40 -0.24 -0.55 8.40 8.00 1dapA1 ALA 284 HA -0.07 0.08 0.27 -0.75 4.34 3.87 1dapA1 ALA 284 HB3 -0.07 -0.02 -0.13 -0.04 1.41 1.15 1dapA1 ALA 285 H 0.07 0.51 -0.31 -0.55 8.40 8.12 1dapA1 ALA 285 HA 0.01 -0.04 0.30 -0.75 4.34 3.86 1dapA1 ALA 285 HB3 0.06 0.02 -0.01 -0.04 1.41 1.44 1dapA1 HIS 286 H 0.12 0.57 -0.15 -0.55 8.41 8.42 1dapA1 HIS 286 HA -0.01 0.04 0.44 -0.75 4.63 4.35 1dapA1 HIS 286 HB2 -0.01 -0.01 0.06 -0.04 3.26 3.25 1dapA1 HIS 286 HB3 -0.00 0.11 0.20 -0.04 3.20 3.46 1dapA1 HIS 286 HD2 -0.01 0.05 0.05 -0.04 6.97 7.02 1dapA1 HIS 286 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 1dapA1 ARG 287 H 0.02 0.56 -0.11 -0.55 8.46 8.38 1dapA1 ARG 287 HA -0.14 -0.03 0.16 -0.75 4.34 3.58 1dapA1 ARG 287 HB2 -0.07 0.11 0.12 -0.04 1.90 2.02 1dapA1 ARG 287 HB3 -0.05 -0.09 0.02 -0.04 1.80 1.64 1dapA1 ARG 287 HG2 0.00 -0.08 0.01 -0.04 1.67 1.56 1dapA1 ARG 287 HG3 0.03 0.12 0.04 -0.04 1.67 1.82 1dapA1 ARG 287 HD2 -0.06 0.21 -0.03 -0.04 3.22 3.30 1dapA1 ARG 287 HD3 -0.03 -0.13 -0.01 -0.04 3.22 3.00 1dapA1 MET 288 H -0.07 0.54 -0.27 -0.55 8.47 8.12 1dapA1 MET 288 HA -0.10 -0.02 0.42 -0.75 4.52 4.07 1dapA1 MET 288 HB2 -0.10 0.15 0.10 -0.04 2.15 2.27 1dapA1 MET 288 HB3 -0.18 -0.06 -0.09 -0.04 2.03 1.66 1dapA1 MET 288 HG2 -0.18 -0.08 -0.01 -0.04 2.63 2.31 1dapA1 MET 288 HG3 -0.13 0.13 0.02 -0.04 2.56 2.53 1dapA1 MET 288 HE3 -0.73 -0.01 -0.10 -0.04 2.10 1.22 1dapA1 LYS 289 H -0.06 0.55 -0.07 -0.55 8.42 8.29 1dapA1 LYS 289 HA -0.02 0.28 0.54 -0.75 4.32 4.37 1dapA1 LYS 289 HB2 0.00 -0.01 0.10 -0.04 1.87 1.93 1dapA1 LYS 289 HB3 -0.02 0.10 0.22 -0.04 1.79 2.05 1dapA1 LYS 289 HG2 -0.00 -0.06 0.02 -0.04 1.46 1.38 1dapA1 LYS 289 HG3 -0.06 -0.00 -0.53 -0.04 1.46 0.82 1dapA1 LYS 289 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.64 1dapA1 LYS 289 HD3 0.01 0.11 0.12 -0.04 1.68 1.87 1dapA1 LYS 289 HE2 0.04 -0.06 0.05 -0.04 2.99 2.97 1dapA1 LYS 289 HE3 0.02 -0.06 0.02 -0.04 2.99 2.92 1dapA1 GLN 290 H -0.16 0.45 -0.19 -0.55 8.47 8.02 1dapA1 GLN 290 HA -0.10 0.05 0.52 -0.75 4.36 4.07 1dapA1 GLN 290 HB2 -0.16 0.10 0.15 -0.04 2.15 2.19 1dapA1 GLN 290 HB3 -0.11 -0.09 0.09 -0.04 2.02 1.87 1dapA1 GLN 290 HG2 -0.66 0.21 -0.04 -0.04 2.40 1.88 1dapA1 GLN 290 HG3 -0.33 -0.10 -0.02 -0.04 2.39 1.90 1dapA1 GLN 290 HE21 0.00 0.00 0.01 -0.04 6.97 6.95 1dapA1 GLN 290 HE22 -0.14 -0.05 0.01 -0.04 7.69 7.46 1dapA1 GLN 291 H -0.06 0.33 -0.42 -0.55 8.47 7.77 1dapA1 GLN 291 HA -0.02 0.07 0.52 -0.75 4.36 4.17 1dapA1 GLN 291 HB2 -0.04 0.09 0.12 -0.04 2.15 2.28 1dapA1 GLN 291 HB3 -0.01 -0.09 0.20 -0.04 2.02 2.07 1dapA1 GLN 291 HG2 -0.01 -0.08 -0.01 -0.04 2.40 2.27 1dapA1 GLN 291 HG3 -0.04 0.25 0.06 -0.04 2.39 2.62 1dapA1 GLN 291 HE21 0.05 -0.09 -0.06 -0.04 6.97 6.83 1dapA1 GLN 291 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.63 1dapA1 GLY 292 H -0.03 0.53 -0.65 -0.55 8.43 7.74 1dapA1 GLY 292 HA2 -0.01 0.06 0.30 -0.51 4.01 3.85 1dapA1 GLY 292 HA3 -0.00 -0.05 0.27 -0.51 4.01 3.72 1dapA1 GLN 293 H -0.02 0.34 -0.26 -0.55 8.47 7.98 1dapA1 GLN 293 HA 0.04 0.03 0.63 -0.75 4.36 4.31 1dapA1 GLN 293 HB2 -0.06 0.22 -0.06 -0.04 2.15 2.22 1dapA1 GLN 293 HB3 -0.00 -0.06 -0.14 -0.04 2.02 1.77 1dapA1 GLN 293 HG2 0.01 -0.04 -0.00 -0.04 2.40 2.33 1dapA1 GLN 293 HG3 -0.02 0.09 -0.07 -0.04 2.39 2.35 1dapA1 GLN 293 HE21 -0.25 -0.05 -0.03 -0.04 6.97 6.60 1dapA1 GLN 293 HE22 -0.10 0.02 -0.04 -0.04 7.69 7.53 1dapA1 SER 294 H 0.14 0.16 0.17 -0.55 8.46 8.38 1dapA1 SER 294 HA 0.13 0.14 0.31 -0.75 4.49 4.31 1dapA1 SER 294 HB2 0.03 0.16 -0.01 -0.04 3.95 4.08 1dapA1 SER 294 HB3 0.04 0.20 -0.33 -0.04 3.93 3.79 1dapA1 GLY 295 H 0.06 0.58 0.21 -0.55 8.43 8.74 1dapA1 GLY 295 HA2 -0.10 0.01 0.30 -0.51 4.01 3.71 1dapA1 GLY 295 HA3 -0.20 0.19 0.91 -0.51 4.01 4.40 1dapA1 ALA 296 H -0.37 0.16 0.19 -0.55 8.40 7.83 1dapA1 ALA 296 HA -0.06 0.30 1.00 -0.75 4.34 4.83 1dapA1 ALA 296 HB3 -0.17 -0.01 -0.13 -0.04 1.41 1.06 1dapA1 PHE 297 H 0.17 0.72 0.42 -0.55 8.34 9.09 1dapA1 PHE 297 HA -0.02 0.16 0.94 -0.75 4.62 4.94 1dapA1 PHE 297 HB2 0.01 -0.01 -0.11 -0.04 3.15 2.99 1dapA1 PHE 297 HB3 0.00 -0.03 0.02 -0.04 3.06 3.01 1dapA1 PHE 297 HD2 -0.00 0.00 -0.17 -0.04 7.28 7.06 1dapA1 PHE 297 HE2 -0.01 0.02 -0.29 -0.04 7.38 7.07 1dapA1 PHE 297 HZ -0.01 0.13 -0.18 -0.04 7.32 7.22 1dapA1 THR 298 H 0.10 0.13 0.13 -0.55 8.28 8.09 1dapA1 THR 298 HA 0.01 0.30 0.85 -0.75 4.39 4.79 1dapA1 THR 298 HB -0.00 0.01 0.10 -0.04 4.32 4.39 1dapA1 THR 298 HG23 0.01 0.03 -0.05 -0.04 1.22 1.16 1dapA1 VAL 299 H -0.09 0.27 0.07 -0.55 8.24 7.94 1dapA1 VAL 299 HA -0.03 0.15 0.33 -0.75 4.13 3.82 1dapA1 VAL 299 HB -0.04 0.03 0.07 -0.04 2.12 2.14 1dapA1 VAL 299 HG13 -0.66 0.02 -0.07 -0.04 0.97 0.22 1dapA1 VAL 299 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.79 1dapA1 LEU 300 H 0.02 -0.00 -0.65 -0.55 8.37 7.19 1dapA1 LEU 300 HA -0.01 0.17 0.52 -0.75 4.35 4.27 1dapA1 LEU 300 HB2 0.01 -0.03 -0.13 -0.04 1.64 1.45 1dapA1 LEU 300 HB3 -0.02 0.07 -0.01 -0.04 1.64 1.63 1dapA1 LEU 300 HG -0.00 -0.12 -0.12 -0.04 1.64 1.36 1dapA1 LEU 300 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.84 1dapA1 LEU 300 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.68 1dapA1 GLU 301 H 0.07 0.38 -0.33 -0.55 8.60 8.18 1dapA1 GLU 301 HA 0.05 0.21 0.83 -0.75 4.29 4.62 1dapA1 GLU 301 HB2 0.22 0.04 0.01 -0.04 2.09 2.31 1dapA1 GLU 301 HB3 0.18 0.04 0.14 -0.04 1.99 2.31 1dapA1 GLU 301 HG2 0.08 0.09 -0.09 -0.04 2.34 2.38 1dapA1 GLU 301 HG3 0.08 -0.21 -0.20 -0.04 2.34 1.97 1dapA1 VAL 302 H 0.07 0.26 -0.36 -0.55 8.24 7.66 1dapA1 VAL 302 HA -0.04 0.22 0.93 -0.75 4.13 4.48 1dapA1 VAL 302 HB -0.02 0.04 -0.04 -0.04 2.12 2.05 1dapA1 VAL 302 HG13 0.08 0.02 -0.27 -0.04 0.97 0.76 1dapA1 VAL 302 HG23 0.23 0.00 -0.16 -0.04 0.95 0.99 1dapA1 ALA 303 H -0.04 0.17 0.01 -0.55 8.40 7.98 1dapA1 ALA 303 HA 0.05 0.14 0.46 -0.75 4.34 4.24 1dapA1 ALA 303 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 1dapA1 PRO 304 HA -0.01 0.12 0.26 -0.51 4.44 4.30 1dapA1 PRO 304 HB2 0.08 0.01 -0.07 -0.04 2.28 2.27 1dapA1 PRO 304 HB3 0.06 0.04 0.02 -0.04 2.02 2.10 1dapA1 PRO 304 HG2 0.13 0.04 0.06 -0.04 2.03 2.22 1dapA1 PRO 304 HG3 0.17 0.07 0.07 -0.04 2.03 2.30 1dapA1 PRO 304 HD2 0.12 0.08 0.19 -0.04 3.68 4.03 1dapA1 PRO 304 HD3 0.11 0.27 0.23 -0.04 3.65 4.22 1dapA1 TYR 305 H 0.18 0.13 -0.19 -0.55 8.29 7.86 1dapA1 TYR 305 HA -0.01 0.07 0.41 -0.75 4.56 4.27 1dapA1 TYR 305 HB2 -0.01 0.01 0.07 -0.04 3.06 3.08 1dapA1 TYR 305 HB3 -0.00 -0.02 0.05 -0.04 2.98 2.97 1dapA1 TYR 305 HD2 -0.01 -0.01 -0.11 -0.04 7.15 6.98 1dapA1 TYR 305 HE2 -0.01 0.01 -0.07 -0.04 6.85 6.75 1dapA1 LEU 306 H -0.47 0.32 -0.61 -0.55 8.37 7.07 1dapA1 LEU 306 HA -0.47 0.09 0.26 -0.75 4.35 3.47 1dapA1 LEU 306 HB2 -0.31 0.21 0.01 -0.04 1.64 1.51 1dapA1 LEU 306 HB3 -0.24 -0.02 -0.03 -0.04 1.64 1.31 1dapA1 LEU 306 HG -0.91 -0.11 -0.04 -0.04 1.64 0.53 1dapA1 LEU 306 HD13 -0.19 -0.00 -0.01 -0.04 0.93 0.68 1dapA1 LEU 306 HD23 -0.33 0.01 -0.06 -0.04 0.89 0.47 1dapA1 LEU 307 H -0.20 0.31 -0.30 -0.55 8.37 7.65 1dapA1 LEU 307 HA -0.19 0.17 0.47 -0.75 4.35 4.04 1dapA1 LEU 307 HB2 -0.16 0.01 -0.11 -0.04 1.64 1.34 1dapA1 LEU 307 HB3 -0.28 -0.10 0.03 -0.04 1.64 1.24 1dapA1 LEU 307 HG -0.21 0.19 0.04 -0.04 1.64 1.61 1dapA1 LEU 307 HD13 -0.69 -0.03 -0.09 -0.04 0.93 0.08 1dapA1 LEU 307 HD23 -0.42 -0.04 -0.18 -0.04 0.89 0.20 1dapA1 SER 308 H -0.07 0.29 -0.48 -0.55 8.46 7.66 1dapA1 SER 308 HA -0.03 0.09 0.51 -0.75 4.49 4.30 1dapA1 SER 308 HB2 0.01 -0.06 0.06 -0.04 3.95 3.91 1dapA1 SER 308 HB3 0.04 0.18 0.01 -0.04 3.93 4.11 1dapA1 PRO 309 HA 0.01 0.18 0.64 -0.51 4.44 4.76 1dapA1 PRO 309 HB2 0.01 -0.01 0.03 -0.04 2.28 2.27 1dapA1 PRO 309 HB3 0.00 0.02 0.08 -0.04 2.02 2.09 1dapA1 PRO 309 HG2 0.00 -0.02 0.03 -0.04 2.03 2.00 1dapA1 PRO 309 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 1dapA1 PRO 309 HD2 -0.01 0.01 0.23 -0.04 3.68 3.87 1dapA1 PRO 309 HD3 -0.02 0.27 0.24 -0.04 3.65 4.10 1dapA1 GLU 310 H 0.02 0.03 -0.11 -0.55 8.60 7.99 1dapA1 GLU 310 HA 0.02 0.08 0.63 -0.75 4.29 4.26 1dapA1 GLU 310 HB2 0.02 -0.00 -0.16 -0.04 2.09 1.91 1dapA1 GLU 310 HB3 0.02 -0.05 -0.05 -0.04 1.99 1.87 1dapA1 GLU 310 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1dapA1 GLU 310 HG3 0.01 0.01 -0.05 -0.04 2.34 2.27 1dapA1 ASN 311 H 0.02 0.07 0.11 -0.55 8.53 8.18 1dapA1 ASN 311 HA 0.04 0.19 0.34 -0.75 4.76 4.58 1dapA1 ASN 311 HB2 0.02 0.15 0.09 -0.04 2.88 3.09 1dapA1 ASN 311 HB3 0.01 -0.03 0.15 -0.04 2.79 2.88 1dapA1 ASN 311 HD21 -0.00 0.03 0.02 -0.04 7.03 7.04 1dapA1 ASN 311 HD22 0.00 0.08 0.02 -0.04 7.74 7.80 1dapA1 LEU 312 H 0.03 0.23 0.14 -0.55 8.37 8.22 1dapA1 LEU 312 HA 0.01 0.13 0.50 -0.75 4.35 4.24 1dapA1 LEU 312 HB2 -0.11 0.11 0.13 -0.04 1.64 1.74 1dapA1 LEU 312 HB3 -0.09 -0.02 0.13 -0.04 1.64 1.61 1dapA1 LEU 312 HG -0.16 -0.02 -0.12 -0.04 1.64 1.29 1dapA1 LEU 312 HD13 -0.26 -0.01 0.03 -0.04 0.93 0.65 1dapA1 LEU 312 HD23 -0.53 0.02 -0.01 -0.04 0.89 0.33 1dapA1 ASP 313 H -0.02 0.13 -0.14 -0.55 8.40 7.83 1dapA1 ASP 313 HA -0.03 0.08 0.18 -0.75 4.63 4.11 1dapA1 ASP 313 HB2 -0.01 -0.02 -0.01 -0.04 2.71 2.63 1dapA1 ASP 313 HB3 -0.01 0.06 -0.04 -0.04 2.70 2.67 1dapA1 ASP 314 H -0.00 0.05 -0.38 -0.55 8.40 7.53 1dapA1 ASP 314 HA -0.00 0.09 0.50 -0.75 4.63 4.47 1dapA1 ASP 314 HB2 0.01 0.15 0.05 -0.04 2.71 2.87 1dapA1 ASP 314 HB3 0.01 0.04 -0.02 -0.04 2.70 2.69 1dapA1 LEU 315 H 0.01 0.44 -0.19 -0.55 8.37 8.08 1dapA1 LEU 315 HA 0.01 0.03 0.47 -0.75 4.35 4.10 1dapA1 LEU 315 HB2 0.02 0.13 0.19 -0.04 1.64 1.94 1dapA1 LEU 315 HB3 0.02 -0.04 -0.07 -0.04 1.64 1.51 1dapA1 LEU 315 HG 0.04 -0.03 -0.03 -0.04 1.64 1.58 1dapA1 LEU 315 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 1dapA1 LEU 315 HD23 0.08 -0.00 -0.12 -0.04 0.89 0.81 1dapA1 ILE 316 H -0.01 0.76 -0.00 -0.55 8.25 8.44 1dapA1 ILE 316 HA -0.01 -0.02 0.34 -0.75 4.18 3.74 1dapA1 ILE 316 HB -0.03 0.04 0.11 -0.04 1.89 1.98 1dapA1 ILE 316 HG12 -0.04 -0.03 0.00 -0.04 1.49 1.39 1dapA1 ILE 316 HG13 -0.05 0.13 0.00 -0.04 1.21 1.26 1dapA1 ILE 316 HG23 -0.02 -0.00 -0.08 -0.04 0.93 0.79 1dapA1 ILE 316 HD13 -0.07 -0.02 -0.06 -0.04 0.88 0.69 1dapA1 ALA 317 H -0.01 0.43 -0.32 -0.55 8.40 7.96 1dapA1 ALA 317 HA -0.01 0.06 0.31 -0.75 4.34 3.95 1dapA1 ALA 317 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.41 1dapA1 ARG 318 H -0.00 0.28 -0.26 -0.55 8.46 7.93 1dapA1 ARG 318 HA -0.00 0.25 1.21 -0.75 4.34 5.05 1dapA1 ARG 318 HB2 0.00 -0.05 -0.01 -0.04 1.90 1.80 1dapA1 ARG 318 HB3 0.00 0.06 0.12 -0.04 1.80 1.93 1dapA1 ARG 318 HG2 0.00 0.02 -0.15 -0.04 1.67 1.50 1dapA1 ARG 318 HG3 0.00 -0.03 0.05 -0.04 1.67 1.65 1dapA1 ARG 318 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.09 1dapA1 ARG 318 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 1dapA1 ASP 319 H 0.00 0.52 0.13 -0.55 8.40 8.50 1dapA1 ASP 319 HA 0.00 0.20 0.73 -0.75 4.63 4.81 1dapA1 ASP 319 HB2 0.01 0.06 0.02 -0.04 2.71 2.75 1dapA1 ASP 319 HB3 0.01 -0.06 0.01 -0.04 2.70 2.62 1dapA1 VAL 320 H -0.00 0.22 -0.09 -0.55 8.24 7.82 1dapA1 VAL 320 HA -0.00 0.11 0.46 -0.75 4.13 3.94 1dapA1 VAL 320 HB -0.01 0.23 0.13 -0.04 2.12 2.43 1dapA1 VAL 320 HG13 -0.01 -0.01 0.03 -0.04 0.97 0.94 1dapA1 VAL 320 HG23 -0.00 -0.01 -0.06 -0.04 0.95 0.83