============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. HIS 10 0.900 64.578 33.152 25.531 -99.200 -91.000 PHE 11 1.000 65.095 27.314 19.124 -99.200 -91.000 PHE 23 1.000 53.874 36.436 27.213 -99.200 -91.000 TYR 28 0.840 55.858 46.968 17.178 -99.200 -91.000 TRP 29 1.040 51.734 36.877 16.166 -99.200 -91.000 TRP6 29 1.020 53.407 35.804 17.455 -99.200 -91.000 HIS 34 0.900 62.586 37.406 10.010 -99.200 -91.000 HIS 50 0.900 74.311 46.162 17.365 -99.200 -91.000 PHE 95 1.000 73.943 31.103 16.114 -99.200 -91.000 PHE 98 1.000 71.825 27.968 28.527 -99.200 -91.000 PHE 122 1.000 71.427 20.916 22.896 -99.200 -91.000 PHE 130 1.000 54.105 27.366 37.360 -99.200 -91.000 TYR 141 0.840 56.604 26.676 42.340 -99.200 -91.000 TYR 142 0.840 61.372 22.644 37.958 -99.200 -91.000 TYR 147 0.840 60.722 18.029 39.721 -99.200 -91.000 PHE 150 1.000 66.813 17.989 36.309 -99.200 -91.000 TRP 151 1.040 67.227 20.073 41.417 -99.200 -91.000 TRP6 151 1.020 67.888 21.804 39.944 -99.200 -91.000 PHE 161 1.000 67.113 24.190 35.992 -99.200 -91.000 TYR 162 0.840 69.146 32.046 32.008 -99.200 -91.000 HIS 164 0.900 62.881 32.713 30.313 -99.200 -91.000 TYR 176 0.840 50.500 39.521 39.204 -99.200 -91.000 HIS 179 0.900 45.475 46.759 37.733 -99.200 -91.000 TRP 181 1.040 47.757 46.917 33.367 -99.200 -91.000 TRP6 181 1.020 45.618 47.108 32.373 -99.200 -91.000 TRP 187 1.040 55.866 42.536 40.333 -99.200 -91.000 TRP6 187 1.020 57.505 43.970 41.256 -99.200 -91.000 PHE 189 1.000 57.406 36.461 31.870 -99.200 -91.000 HIS 196 0.900 60.853 27.113 40.465 -99.200 -91.000 PHE 206 1.000 71.021 25.767 45.217 -99.200 -91.000 HIS 209 0.900 72.710 16.951 44.685 -99.200 -91.000 HIS 218 0.900 64.466 38.308 32.816 -99.200 -91.000 TYR 225 0.840 66.056 48.000 46.502 -99.200 -91.000 TRP 228 1.040 70.832 43.427 55.767 -99.200 -91.000 TRP6 228 1.020 68.954 44.204 56.982 -99.200 -91.000 HIS 232 0.900 71.190 39.899 57.369 -99.200 -91.000 TRP 236 1.040 63.229 41.844 67.450 -99.200 -91.000 TRP6 236 1.020 62.161 41.074 69.413 -99.200 -91.000 TYR 243 0.840 66.211 28.876 55.857 -99.200 -91.000 PHE 249 1.000 66.031 32.126 52.032 -99.200 -91.000 TYR 252 0.840 72.133 27.646 50.957 -99.200 -91.000 PHE 253 1.000 71.384 36.268 44.506 -99.200 -91.000 PHE 257 1.000 70.419 30.808 42.820 -99.200 -91.000 HIS 258 0.900 77.403 31.725 38.059 -99.200 -91.000 PHE 265 1.000 68.817 45.517 27.783 -99.200 -91.000 PHE 284 1.000 75.476 41.662 26.368 -99.200 -91.000 TRP 288 1.040 67.213 38.173 18.737 -99.200 -91.000 TRP6 288 1.020 66.608 40.147 17.583 -99.200 -91.000 PHE 290 1.000 60.380 36.799 23.671 -99.200 -91.000 HIS 295 0.900 66.345 49.009 22.014 -99.200 -91.000 TRP 299 1.040 72.850 49.598 30.169 -99.200 -91.000 TRP6 299 1.020 73.267 47.426 31.012 -99.200 -91.000 PHE 300 1.000 78.417 44.641 29.338 -99.200 -91.000 PHE 322 1.000 77.286 28.656 30.158 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dvxA1 MET 1 HA -0.05 -0.14 0.22 -0.75 4.52 3.79 2dvxA1 MET 1 HB2 -0.09 -0.04 0.02 -0.04 2.15 2.01 2dvxA1 MET 1 HB3 -0.05 -0.01 -0.01 -0.04 2.03 1.92 2dvxA1 MET 1 HG2 -0.03 0.20 -0.33 -0.04 2.63 2.43 2dvxA1 MET 1 HG3 -0.03 -0.09 -0.03 -0.04 2.56 2.38 2dvxA1 MET 1 HE3 0.03 -0.00 -0.12 -0.04 2.10 1.96 2dvxA1 GLN 2 H -0.04 0.04 0.10 -0.55 8.47 8.03 2dvxA1 GLN 2 HA -0.05 0.18 0.89 -0.75 4.36 4.62 2dvxA1 GLN 2 HB2 -0.04 -0.02 0.03 -0.04 2.15 2.08 2dvxA1 GLN 2 HB3 -0.04 -0.04 0.10 -0.04 2.02 1.99 2dvxA1 GLN 2 HG2 -0.04 -0.02 -0.08 -0.04 2.40 2.22 2dvxA1 GLN 2 HG3 -0.04 -0.02 -0.01 -0.04 2.39 2.28 2dvxA1 GLN 2 HE21 -0.05 0.01 -0.14 -0.04 6.97 6.75 2dvxA1 GLN 2 HE22 -0.04 0.01 -0.23 -0.04 7.69 7.39 2dvxA1 GLY 3 H -0.05 0.08 0.02 -0.55 8.43 7.94 2dvxA1 GLY 3 HA2 -0.04 -0.02 0.30 -0.51 4.01 3.74 2dvxA1 GLY 3 HA3 -0.03 0.04 0.40 -0.51 4.01 3.90 2dvxA1 LYS 4 H -0.06 0.62 -0.00 -0.55 8.42 8.42 2dvxA1 LYS 4 HA -0.03 0.18 0.45 -0.75 4.32 4.17 2dvxA1 LYS 4 HB2 -0.11 0.01 0.12 -0.04 1.87 1.85 2dvxA1 LYS 4 HB3 -0.17 0.01 0.08 -0.04 1.79 1.67 2dvxA1 LYS 4 HG2 -0.14 -0.08 -0.08 -0.04 1.46 1.12 2dvxA1 LYS 4 HG3 -0.13 0.15 -0.16 -0.04 1.46 1.27 2dvxA1 LYS 4 HD2 -1.42 -0.12 -0.02 -0.04 1.69 0.10 2dvxA1 LYS 4 HD3 -0.27 -0.03 -0.04 -0.04 1.68 1.29 2dvxA1 LYS 4 HE2 -0.23 -0.01 -0.11 -0.04 2.99 2.58 2dvxA1 LYS 4 HE3 -0.55 -0.22 -0.04 -0.04 2.99 2.14 2dvxA1 VAL 5 H 0.06 0.72 0.48 -0.55 8.24 8.95 2dvxA1 VAL 5 HA 0.01 0.21 1.00 -0.75 4.13 4.59 2dvxA1 VAL 5 HB 0.07 -0.02 0.16 -0.04 2.12 2.29 2dvxA1 VAL 5 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.69 2dvxA1 VAL 5 HG23 0.01 0.00 -0.02 -0.04 0.95 0.91 2dvxA1 ALA 6 H 0.02 0.71 0.33 -0.55 8.40 8.91 2dvxA1 ALA 6 HA 0.05 0.26 0.82 -0.75 4.34 4.72 2dvxA1 ALA 6 HB3 0.07 -0.05 -0.02 -0.04 1.41 1.36 2dvxA1 LEU 7 H 0.03 0.14 0.17 -0.55 8.37 8.16 2dvxA1 LEU 7 HA -0.06 0.34 1.15 -0.75 4.35 5.03 2dvxA1 LEU 7 HB2 0.26 0.05 0.10 -0.04 1.64 2.01 2dvxA1 LEU 7 HB3 -0.04 0.07 -0.20 -0.04 1.64 1.42 2dvxA1 LEU 7 HG 0.31 -0.12 -0.18 -0.04 1.64 1.61 2dvxA1 LEU 7 HD13 0.57 0.02 -0.16 -0.04 0.93 1.32 2dvxA1 LEU 7 HD23 0.17 0.01 -0.15 -0.04 0.89 0.88 2dvxA1 GLU 8 H -0.02 -0.07 -0.09 -0.55 8.60 7.88 2dvxA1 GLU 8 HA -0.26 0.33 0.62 -0.75 4.29 4.23 2dvxA1 GLU 8 HB2 0.07 0.06 -0.07 -0.04 2.09 2.12 2dvxA1 GLU 8 HB3 0.01 -0.25 0.17 -0.04 1.99 1.88 2dvxA1 GLU 8 HG2 -0.00 0.00 -0.06 -0.04 2.34 2.24 2dvxA1 GLU 8 HG3 -0.17 0.15 -0.03 -0.04 2.34 2.26 2dvxA1 GLU 9 H -0.18 0.51 -0.18 -0.55 8.60 8.21 2dvxA1 GLU 9 HA 0.01 0.11 0.83 -0.75 4.29 4.49 2dvxA1 GLU 9 HB2 0.02 0.13 -0.06 -0.04 2.09 2.13 2dvxA1 GLU 9 HB3 0.14 0.01 -0.04 -0.04 1.99 2.06 2dvxA1 GLU 9 HG2 -0.04 0.00 -0.33 -0.04 2.34 1.93 2dvxA1 GLU 9 HG3 0.01 0.16 -0.19 -0.04 2.34 2.28 2dvxA1 HIS 10 H 0.03 0.61 0.21 -0.55 8.41 8.72 2dvxA1 HIS 10 HA 0.11 0.39 0.94 -0.75 4.63 5.32 2dvxA1 HIS 10 HB2 0.08 -0.05 0.02 -0.04 3.26 3.27 2dvxA1 HIS 10 HB3 0.02 -0.00 -0.05 -0.04 3.20 3.13 2dvxA1 HIS 10 HD2 0.42 0.02 -0.17 -0.04 6.97 7.20 2dvxA1 HIS 10 HE1 -0.46 -0.00 -0.18 -0.04 7.75 7.06 2dvxA1 PHE 11 H 0.10 0.43 0.32 -0.55 8.34 8.63 2dvxA1 PHE 11 HA -0.05 0.23 0.72 -0.75 4.62 4.78 2dvxA1 PHE 11 HB2 -0.06 0.18 0.13 -0.04 3.15 3.36 2dvxA1 PHE 11 HB3 -0.05 0.00 -0.24 -0.04 3.06 2.74 2dvxA1 PHE 11 HD2 -0.04 0.14 -0.19 -0.04 7.28 7.15 2dvxA1 PHE 11 HE2 -0.04 -0.04 -0.25 -0.04 7.38 7.01 2dvxA1 PHE 11 HZ -0.01 0.09 -0.06 -0.04 7.32 7.30 2dvxA1 ALA 12 H 0.05 0.68 0.22 -0.55 8.40 8.80 2dvxA1 ALA 12 HA -0.56 0.00 0.71 -0.75 4.34 3.74 2dvxA1 ALA 12 HB3 -0.09 -0.00 -0.15 -0.04 1.41 1.12 2dvxA1 ILE 13 H -0.15 0.06 0.16 -0.55 8.25 7.77 2dvxA1 ILE 13 HA 0.05 0.33 0.84 -0.75 4.18 4.65 2dvxA1 ILE 13 HB 0.03 0.03 0.11 -0.04 1.89 2.03 2dvxA1 ILE 13 HG12 -0.09 0.00 0.08 -0.04 1.49 1.44 2dvxA1 ILE 13 HG13 -0.02 -0.30 -0.11 -0.04 1.21 0.74 2dvxA1 ILE 13 HG23 0.13 0.04 -0.07 -0.04 0.93 1.00 2dvxA1 ILE 13 HD13 0.01 0.03 -0.04 -0.04 0.88 0.84 2dvxA1 PRO 14 HA 0.01 0.07 0.41 -0.51 4.44 4.42 2dvxA1 PRO 14 HB2 0.01 0.01 0.07 -0.04 2.28 2.34 2dvxA1 PRO 14 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 2dvxA1 PRO 14 HG2 0.01 0.08 0.09 -0.04 2.03 2.18 2dvxA1 PRO 14 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 2dvxA1 PRO 14 HD2 0.02 0.10 0.20 -0.04 3.68 3.97 2dvxA1 PRO 14 HD3 0.03 0.24 0.23 -0.04 3.65 4.11 2dvxA1 GLU 15 H 0.01 0.12 -0.30 -0.55 8.60 7.88 2dvxA1 GLU 15 HA 0.01 0.11 0.36 -0.75 4.29 4.02 2dvxA1 GLU 15 HB2 -0.00 -0.02 -0.01 -0.04 2.09 2.02 2dvxA1 GLU 15 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 2dvxA1 GLU 15 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 2dvxA1 GLU 15 HG3 0.01 0.03 0.01 -0.04 2.34 2.34 2dvxA1 THR 16 H -0.02 0.48 -0.26 -0.55 8.28 7.94 2dvxA1 THR 16 HA -0.00 0.25 0.97 -0.75 4.39 4.86 2dvxA1 THR 16 HB -0.06 -0.01 0.08 -0.04 4.32 4.28 2dvxA1 THR 16 HG23 -0.06 0.00 -0.15 -0.04 1.22 0.98 2dvxA1 LEU 17 H 0.03 0.36 -0.08 -0.55 8.37 8.13 2dvxA1 LEU 17 HA 0.09 0.06 0.31 -0.75 4.35 4.05 2dvxA1 LEU 17 HB2 0.02 0.04 -0.03 -0.04 1.64 1.64 2dvxA1 LEU 17 HB3 0.09 0.05 0.10 -0.04 1.64 1.84 2dvxA1 LEU 17 HG 0.20 -0.03 -0.23 -0.04 1.64 1.54 2dvxA1 LEU 17 HD13 -0.05 -0.00 -0.06 -0.04 0.93 0.78 2dvxA1 LEU 17 HD23 -0.09 0.00 -0.06 -0.04 0.89 0.70 2dvxA1 GLN 18 H 0.12 0.21 -0.19 -0.55 8.47 8.07 2dvxA1 GLN 18 HA 0.28 0.04 0.35 -0.75 4.36 4.28 2dvxA1 GLN 18 HB2 0.07 0.05 -0.03 -0.04 2.15 2.21 2dvxA1 GLN 18 HB3 0.06 0.01 0.04 -0.04 2.02 2.10 2dvxA1 GLN 18 HG2 0.12 0.03 0.03 -0.04 2.40 2.53 2dvxA1 GLN 18 HG3 0.09 0.03 0.01 -0.04 2.39 2.48 2dvxA1 GLN 18 HE21 0.34 0.02 -0.07 -0.04 6.97 7.22 2dvxA1 GLN 18 HE22 0.18 0.02 -0.04 -0.04 7.69 7.80 2dvxA1 ASP 19 H 0.08 0.34 -0.60 -0.55 8.40 7.67 2dvxA1 ASP 19 HA 0.06 0.02 0.41 -0.75 4.63 4.37 2dvxA1 ASP 19 HB2 0.02 0.33 0.06 -0.04 2.71 3.08 2dvxA1 ASP 19 HB3 0.01 0.19 -0.12 -0.04 2.70 2.74 2dvxA1 SER 20 H 0.19 0.49 -0.25 -0.55 8.46 8.35 2dvxA1 SER 20 HA 0.23 0.19 0.72 -0.75 4.49 4.87 2dvxA1 SER 20 HB2 0.44 0.09 0.01 -0.04 3.95 4.45 2dvxA1 SER 20 HB3 0.46 -0.03 0.05 -0.04 3.93 4.37 2dvxA1 ALA 21 H -0.16 0.33 -0.28 -0.55 8.40 7.75 2dvxA1 ALA 21 HA -2.37 0.03 0.36 -0.75 4.34 1.61 2dvxA1 ALA 21 HB3 -0.66 0.00 0.09 -0.04 1.41 0.80 2dvxA1 GLY 22 H -0.21 0.20 -0.19 -0.55 8.43 7.68 2dvxA1 GLY 22 HA2 -0.31 0.06 0.35 -0.51 4.01 3.60 2dvxA1 GLY 22 HA3 -0.38 0.01 0.30 -0.51 4.01 3.42 2dvxA1 PHE 23 H 0.05 0.41 -0.64 -0.55 8.34 7.61 2dvxA1 PHE 23 HA -0.09 0.20 0.98 -0.75 4.62 4.96 2dvxA1 PHE 23 HB2 0.02 0.11 0.04 -0.04 3.15 3.28 2dvxA1 PHE 23 HB3 -0.06 -0.04 0.18 -0.04 3.06 3.09 2dvxA1 PHE 23 HD2 -0.15 -0.01 -0.06 -0.04 7.28 7.02 2dvxA1 PHE 23 HE2 -0.17 0.03 0.01 -0.04 7.38 7.21 2dvxA1 PHE 23 HZ 0.03 -0.06 -0.03 -0.04 7.32 7.22 2dvxA1 VAL 24 H -0.05 0.41 -0.05 -0.55 8.24 8.01 2dvxA1 VAL 24 HA 0.05 0.12 0.62 -0.75 4.13 4.17 2dvxA1 VAL 24 HB 0.19 -0.09 -0.03 -0.04 2.12 2.15 2dvxA1 VAL 24 HG13 0.22 -0.00 -0.19 -0.04 0.97 0.95 2dvxA1 VAL 24 HG23 0.26 0.02 -0.10 -0.04 0.95 1.09 2dvxA1 PRO 25 HA 0.01 0.11 0.43 -0.51 4.44 4.49 2dvxA1 PRO 25 HB2 0.13 -0.14 0.06 -0.04 2.28 2.30 2dvxA1 PRO 25 HB3 0.05 0.03 0.15 -0.04 2.02 2.22 2dvxA1 PRO 25 HG2 -0.08 0.06 0.08 -0.04 2.03 2.05 2dvxA1 PRO 25 HG3 -0.02 0.10 0.06 -0.04 2.03 2.13 2dvxA1 PRO 25 HD2 -0.08 0.07 0.18 -0.04 3.68 3.81 2dvxA1 PRO 25 HD3 -0.03 0.23 0.15 -0.04 3.65 3.96 2dvxA1 GLY 26 H 0.06 0.16 0.19 -0.55 8.43 8.29 2dvxA1 GLY 26 HA2 0.12 0.15 0.43 -0.51 4.01 4.20 2dvxA1 GLY 26 HA3 0.09 0.06 0.37 -0.51 4.01 4.02 2dvxA1 ASP 27 H 0.17 0.07 -0.20 -0.55 8.40 7.88 2dvxA1 ASP 27 HA 0.10 0.11 0.44 -0.75 4.63 4.53 2dvxA1 ASP 27 HB2 0.12 0.01 0.08 -0.04 2.71 2.88 2dvxA1 ASP 27 HB3 0.31 -0.00 0.03 -0.04 2.70 3.00 2dvxA1 TYR 28 H 0.42 0.22 -0.33 -0.55 8.29 8.05 2dvxA1 TYR 28 HA 0.09 0.13 0.71 -0.75 4.56 4.73 2dvxA1 TYR 28 HB2 0.11 0.08 0.02 -0.04 3.06 3.23 2dvxA1 TYR 28 HB3 0.10 0.01 0.09 -0.04 2.98 3.14 2dvxA1 TYR 28 HD2 0.07 -0.08 -0.04 -0.04 7.15 7.05 2dvxA1 TYR 28 HE2 0.06 0.00 -0.02 -0.04 6.85 6.85 2dvxA1 TRP 29 H 0.38 0.31 -0.39 -0.55 7.97 7.72 2dvxA1 TRP 29 HA 0.07 0.09 0.35 -0.75 4.62 4.38 2dvxA1 TRP 29 HB2 0.06 0.16 0.09 -0.04 3.23 3.49 2dvxA1 TRP 29 HB3 0.04 0.06 0.11 -0.04 3.23 3.40 2dvxA1 TRP 29 HD1 0.03 0.00 -0.02 -0.04 7.22 7.18 2dvxA1 TRP 29 HE1 0.02 -0.02 -0.04 -0.04 10.20 10.12 2dvxA1 TRP 29 HE3 0.06 0.00 0.03 -0.04 7.59 7.64 2dvxA1 TRP 29 HZ2 0.03 -0.05 -0.14 -0.04 7.44 7.24 2dvxA1 TRP 29 HZ3 0.05 0.05 -0.28 -0.04 7.13 6.91 2dvxA1 TRP 29 HH2 0.04 0.19 -0.16 -0.04 7.19 7.22 2dvxA1 LYS 30 H 0.09 0.24 -0.16 -0.55 8.42 8.03 2dvxA1 LYS 30 HA -0.31 0.06 0.37 -0.75 4.32 3.68 2dvxA1 GLU 31 H -0.01 0.15 -0.31 -0.55 8.60 7.88 2dvxA1 GLU 31 HA -0.01 0.03 0.43 -0.75 4.29 3.98 2dvxA1 GLU 31 HB2 -0.05 -0.02 0.08 -0.04 2.09 2.07 2dvxA1 GLU 31 HB3 0.02 0.15 0.12 -0.04 1.99 2.24 2dvxA1 GLU 31 HG2 0.03 -0.00 -0.01 -0.04 2.34 2.31 2dvxA1 GLU 31 HG3 0.02 0.05 -0.22 -0.04 2.34 2.16 2dvxA1 LEU 32 H 0.06 0.55 -0.09 -0.55 8.37 8.35 2dvxA1 LEU 32 HA -0.14 0.04 0.40 -0.75 4.35 3.90 2dvxA1 LEU 32 HB2 0.18 0.04 0.05 -0.04 1.64 1.87 2dvxA1 LEU 32 HB3 0.37 0.06 0.08 -0.04 1.64 2.11 2dvxA1 LEU 32 HG 0.10 -0.06 -0.24 -0.04 1.64 1.40 2dvxA1 LEU 32 HD13 -0.40 -0.01 -0.08 -0.04 0.93 0.40 2dvxA1 LEU 32 HD23 0.48 0.01 -0.11 -0.04 0.89 1.22 2dvxA1 GLN 33 H -0.40 0.58 -0.23 -0.55 8.47 7.88 2dvxA1 GLN 33 HA -0.38 0.01 0.37 -0.75 4.36 3.61 2dvxA1 GLN 33 HB2 -0.49 0.14 0.13 -0.04 2.15 1.89 2dvxA1 GLN 33 HB3 -0.43 -0.07 -0.03 -0.04 2.02 1.45 2dvxA1 GLN 33 HG2 -1.66 -0.06 -0.05 -0.04 2.40 0.59 2dvxA1 GLN 33 HG3 -2.23 0.31 0.03 -0.04 2.39 0.46 2dvxA1 GLN 33 HE21 -0.74 -0.04 -0.11 -0.04 6.97 6.04 2dvxA1 GLN 33 HE22 -2.11 0.01 -0.42 -0.04 7.69 5.13 2dvxA1 HIS 34 H -0.08 0.47 -0.13 -0.55 8.41 8.13 2dvxA1 HIS 34 HA -0.09 -0.00 0.39 -0.75 4.63 4.17 2dvxA1 HIS 34 HB2 -0.08 -0.01 0.12 -0.04 3.26 3.25 2dvxA1 HIS 34 HB3 -0.07 0.15 0.20 -0.04 3.20 3.43 2dvxA1 HIS 34 HD2 0.04 0.03 -0.08 -0.04 6.97 6.93 2dvxA1 HIS 34 HE1 0.01 -0.04 0.01 -0.04 7.75 7.69 2dvxA1 ARG 35 H -0.11 0.52 -0.18 -0.55 8.46 8.14 2dvxA1 ARG 35 HA -0.15 -0.07 0.42 -0.75 4.34 3.79 2dvxA1 ARG 35 HB2 -0.40 0.14 0.17 -0.04 1.90 1.78 2dvxA1 ARG 35 HB3 -0.70 -0.04 0.03 -0.04 1.80 1.05 2dvxA1 ARG 35 HG2 0.05 -0.12 0.03 -0.04 1.67 1.59 2dvxA1 ARG 35 HG3 -0.06 0.25 0.08 -0.04 1.67 1.90 2dvxA1 ARG 35 HD2 -0.40 0.05 -0.04 -0.04 3.22 2.79 2dvxA1 ARG 35 HD3 -1.34 -0.04 0.04 -0.04 3.22 1.84 2dvxA1 LEU 36 H -0.22 0.56 -0.11 -0.55 8.37 8.06 2dvxA1 LEU 36 HA -0.13 0.12 0.43 -0.75 4.35 4.02 2dvxA1 LEU 36 HB2 -0.13 0.08 0.13 -0.04 1.64 1.68 2dvxA1 LEU 36 HB3 -0.08 -0.15 -0.09 -0.04 1.64 1.27 2dvxA1 LEU 36 HG -0.32 0.08 -0.01 -0.04 1.64 1.36 2dvxA1 LEU 36 HD13 0.05 -0.03 -0.12 -0.04 0.93 0.79 2dvxA1 LEU 36 HD23 -0.20 0.01 -0.21 -0.04 0.89 0.46 2dvxA1 LEU 37 H -0.12 0.45 -0.21 -0.55 8.37 7.95 2dvxA1 LEU 37 HA 0.03 0.14 0.67 -0.75 4.35 4.43 2dvxA1 LEU 37 HB2 -0.07 0.06 0.09 -0.04 1.64 1.67 2dvxA1 LEU 37 HB3 -0.02 -0.09 0.09 -0.04 1.64 1.58 2dvxA1 LEU 37 HG -0.09 0.12 -0.01 -0.04 1.64 1.62 2dvxA1 LEU 37 HD13 -0.06 -0.04 -0.06 -0.04 0.93 0.74 2dvxA1 LEU 37 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.71 2dvxA1 ASP 38 H -0.15 0.37 -0.22 -0.55 8.40 7.86 2dvxA1 ASP 38 HA -0.07 -0.01 0.77 -0.75 4.63 4.57 2dvxA1 ASP 38 HB2 -0.31 -0.02 0.11 -0.04 2.71 2.44 2dvxA1 ASP 38 HB3 -0.27 0.20 0.20 -0.04 2.70 2.79 2dvxA1 ILE 39 H -0.06 -0.12 0.24 -0.55 8.25 7.76 2dvxA1 ILE 39 HA -0.09 0.26 0.84 -0.75 4.18 4.44 2dvxA1 ILE 39 HB -0.24 -0.05 0.05 -0.04 1.89 1.61 2dvxA1 ILE 39 HG12 -0.22 0.10 -0.11 -0.04 1.49 1.23 2dvxA1 ILE 39 HG13 -0.13 0.03 -0.57 -0.04 1.21 0.50 2dvxA1 ILE 39 HG23 -0.79 0.02 -0.19 -0.04 0.93 -0.07 2dvxA1 ILE 39 HD13 -0.60 -0.01 -0.11 -0.04 0.88 0.12 2dvxA1 GLN 40 H -0.05 -0.00 0.21 -0.55 8.47 8.07 2dvxA1 GLN 40 HA 0.10 0.29 0.63 -0.75 4.36 4.62 2dvxA1 GLN 40 HB2 0.00 -0.07 0.09 -0.04 2.15 2.13 2dvxA1 GLN 40 HB3 0.03 0.08 0.10 -0.04 2.02 2.18 2dvxA1 GLN 40 HG2 -0.07 -0.08 0.08 -0.04 2.40 2.29 2dvxA1 GLN 40 HG3 -0.02 0.04 0.05 -0.04 2.39 2.42 2dvxA1 GLN 40 HE21 -0.13 0.32 -0.02 -0.04 6.97 7.10 2dvxA1 GLN 40 HE22 -0.17 -0.11 0.01 -0.04 7.69 7.37 2dvxA1 ASP 41 H 0.02 -0.06 -0.09 -0.55 8.40 7.72 2dvxA1 ASP 41 HA 0.04 0.37 0.99 -0.75 4.63 5.26 2dvxA1 ASP 41 HB2 0.07 -0.15 0.20 -0.04 2.71 2.80 2dvxA1 ASP 41 HB3 0.06 0.08 0.06 -0.04 2.70 2.85 2dvxA1 THR 42 H 0.09 0.15 0.08 -0.55 8.28 8.05 2dvxA1 THR 42 HA 0.06 0.08 0.34 -0.75 4.39 4.13 2dvxA1 THR 42 HB 0.17 0.03 0.04 -0.04 4.32 4.51 2dvxA1 THR 42 HG23 0.19 0.01 -0.08 -0.04 1.22 1.30 2dvxA1 ARG 43 H 0.07 0.06 -0.35 -0.55 8.46 7.69 2dvxA1 ARG 43 HA -0.29 0.01 0.32 -0.75 4.34 3.62 2dvxA1 ARG 43 HB2 0.15 0.08 -0.06 -0.04 1.90 2.04 2dvxA1 ARG 43 HB3 0.09 0.17 -0.12 -0.04 1.80 1.89 2dvxA1 ARG 43 HG2 0.06 0.02 -0.21 -0.04 1.67 1.49 2dvxA1 ARG 43 HG3 -0.17 -0.10 -0.03 -0.04 1.67 1.34 2dvxA1 ARG 43 HD2 0.02 0.09 0.02 -0.04 3.22 3.30 2dvxA1 ARG 43 HD3 0.14 -0.02 -0.08 -0.04 3.22 3.22 2dvxA1 LEU 44 H 0.05 0.12 -0.50 -0.55 8.37 7.50 2dvxA1 LEU 44 HA -0.03 0.10 0.40 -0.75 4.35 4.06 2dvxA1 LEU 44 HB2 0.13 0.05 0.01 -0.04 1.64 1.79 2dvxA1 LEU 44 HB3 0.02 0.09 0.02 -0.04 1.64 1.73 2dvxA1 LEU 44 HG 0.01 0.04 0.04 -0.04 1.64 1.68 2dvxA1 LEU 44 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.70 2dvxA1 LEU 44 HD23 -0.20 0.00 0.03 -0.04 0.89 0.68 2dvxA1 LYS 45 H -0.02 0.50 -0.15 -0.55 8.42 8.20 2dvxA1 LYS 45 HA -0.04 0.06 0.42 -0.75 4.32 4.00 2dvxA1 LYS 45 HB2 -0.01 0.06 0.11 -0.04 1.87 1.99 2dvxA1 LYS 45 HB3 -0.02 -0.05 -0.00 -0.04 1.79 1.68 2dvxA1 LYS 45 HG2 -0.01 0.01 0.01 -0.04 1.46 1.42 2dvxA1 LYS 45 HG3 0.00 0.16 -0.03 -0.04 1.46 1.55 2dvxA1 LYS 45 HD2 0.02 -0.07 -0.07 -0.04 1.69 1.53 2dvxA1 LYS 45 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 2dvxA1 LYS 45 HE2 0.00 0.03 -0.03 -0.04 2.99 2.96 2dvxA1 LYS 45 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.86 2dvxA1 LEU 46 H -0.10 0.52 -0.23 -0.55 8.37 8.02 2dvxA1 LEU 46 HA -0.01 0.00 0.44 -0.75 4.35 4.03 2dvxA1 LEU 46 HB2 -0.37 0.19 0.12 -0.04 1.64 1.54 2dvxA1 LEU 46 HB3 -0.20 -0.13 -0.00 -0.04 1.64 1.27 2dvxA1 LEU 46 HG -0.12 0.16 0.03 -0.04 1.64 1.67 2dvxA1 LEU 46 HD13 -0.59 -0.05 -0.03 -0.04 0.93 0.21 2dvxA1 LEU 46 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.83 2dvxA1 MET 47 H -0.11 0.43 -0.22 -0.55 8.47 8.03 2dvxA1 MET 47 HA -0.05 -0.03 0.40 -0.75 4.52 4.08 2dvxA1 MET 47 HB2 -0.11 0.10 0.17 -0.04 2.15 2.26 2dvxA1 MET 47 HB3 -0.11 0.31 0.03 -0.04 2.03 2.22 2dvxA1 MET 47 HG2 -0.09 -0.09 -0.08 -0.04 2.63 2.33 2dvxA1 MET 47 HG3 -0.14 0.07 0.01 -0.04 2.56 2.46 2dvxA1 MET 47 HE3 -0.35 0.04 -0.21 -0.04 2.10 1.54 2dvxA1 ASP 48 H -0.08 0.49 -0.20 -0.55 8.40 8.06 2dvxA1 ASP 48 HA -0.08 0.08 0.44 -0.75 4.63 4.32 2dvxA1 ASP 48 HB2 -0.07 0.07 0.15 -0.04 2.71 2.82 2dvxA1 ASP 48 HB3 -0.07 -0.07 0.02 -0.04 2.70 2.54 2dvxA1 ALA 49 H -0.12 0.33 -0.27 -0.55 8.40 7.79 2dvxA1 ALA 49 HA -0.19 0.10 0.64 -0.75 4.34 4.14 2dvxA1 ALA 49 HB3 -0.30 -0.02 0.08 -0.04 1.41 1.13 2dvxA1 HIS 50 H -0.08 0.33 -0.37 -0.55 8.41 7.74 2dvxA1 HIS 50 HA -0.03 0.21 0.89 -0.75 4.63 4.95 2dvxA1 HIS 50 HB2 -0.05 0.11 0.04 -0.04 3.26 3.33 2dvxA1 HIS 50 HB3 -0.00 -0.05 0.10 -0.04 3.20 3.20 2dvxA1 HIS 50 HD2 -0.08 0.04 -0.02 -0.04 6.97 6.86 2dvxA1 HIS 50 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.68 2dvxA1 GLY 51 H -0.06 0.18 -0.32 -0.55 8.43 7.68 2dvxA1 GLY 51 HA2 -0.05 -0.06 0.32 -0.51 4.01 3.72 2dvxA1 GLY 51 HA3 -0.04 0.27 0.44 -0.51 4.01 4.16 2dvxA1 ILE 52 H -0.03 0.59 -0.07 -0.55 8.25 8.19 2dvxA1 ILE 52 HA -0.02 0.14 0.91 -0.75 4.18 4.46 2dvxA1 ILE 52 HB -0.03 -0.10 0.07 -0.04 1.89 1.79 2dvxA1 ILE 52 HG12 0.13 0.04 -0.20 -0.04 1.49 1.41 2dvxA1 ILE 52 HG13 0.06 0.20 -0.30 -0.04 1.21 1.14 2dvxA1 ILE 52 HG23 0.00 -0.01 -0.35 -0.04 0.93 0.53 2dvxA1 ILE 52 HD13 0.14 -0.06 -0.13 -0.04 0.88 0.79 2dvxA1 GLU 53 H -0.05 0.48 0.08 -0.55 8.60 8.56 2dvxA1 GLU 53 HA -0.10 0.08 0.66 -0.75 4.29 4.17 2dvxA1 GLU 53 HB2 -0.06 -0.19 0.05 -0.04 2.09 1.85 2dvxA1 GLU 53 HB3 -0.05 0.13 0.02 -0.04 1.99 2.04 2dvxA1 GLU 53 HG2 -0.09 0.14 -0.12 -0.04 2.34 2.23 2dvxA1 GLU 53 HG3 -0.08 -0.07 0.05 -0.04 2.34 2.20 2dvxA1 THR 54 H -0.06 0.41 0.20 -0.55 8.28 8.28 2dvxA1 THR 54 HA -0.17 0.42 1.04 -0.75 4.39 4.93 2dvxA1 THR 54 HB -0.06 -0.11 0.09 -0.04 4.32 4.20 2dvxA1 THR 54 HG23 -0.13 -0.00 -0.29 -0.04 1.22 0.76 2dvxA1 MET 55 H -0.16 0.78 0.29 -0.55 8.47 8.84 2dvxA1 MET 55 HA -0.04 0.16 1.02 -0.75 4.52 4.91 2dvxA1 MET 55 HB2 -0.02 -0.03 -0.12 -0.04 2.15 1.94 2dvxA1 MET 55 HB3 0.15 0.06 0.12 -0.04 2.03 2.32 2dvxA1 MET 55 HG2 0.09 0.03 -0.37 -0.04 2.63 2.34 2dvxA1 MET 55 HG3 0.03 -0.07 -0.09 -0.04 2.56 2.39 2dvxA1 MET 55 HE3 -0.05 -0.03 -0.09 -0.04 2.10 1.89 2dvxA1 ILE 56 H -0.16 0.63 0.25 -0.55 8.25 8.43 2dvxA1 ILE 56 HA -0.33 0.09 0.64 -0.75 4.18 3.83 2dvxA1 ILE 56 HB -0.53 -0.09 0.14 -0.04 1.89 1.36 2dvxA1 ILE 56 HG12 -0.47 0.02 -0.19 -0.04 1.49 0.82 2dvxA1 ILE 56 HG13 -0.33 0.00 -0.15 -0.04 1.21 0.69 2dvxA1 ILE 56 HG23 -1.35 0.00 -0.33 -0.04 0.93 -0.79 2dvxA1 ILE 56 HD13 -1.02 0.01 -0.15 -0.04 0.88 -0.32 2dvxA1 LEU 57 H -0.23 0.70 0.31 -0.55 8.37 8.61 2dvxA1 LEU 57 HA -0.06 0.26 0.68 -0.75 4.35 4.48 2dvxA1 LEU 57 HB2 -0.26 -0.00 0.10 -0.04 1.64 1.44 2dvxA1 LEU 57 HB3 -0.12 -0.05 -0.02 -0.04 1.64 1.41 2dvxA1 LEU 57 HG -0.05 0.14 -0.01 -0.04 1.64 1.68 2dvxA1 LEU 57 HD13 -0.67 -0.01 -0.07 -0.04 0.93 0.14 2dvxA1 LEU 57 HD23 -0.03 -0.01 -0.18 -0.04 0.89 0.63 2dvxA1 SER 58 H 0.13 0.54 0.32 -0.55 8.46 8.90 2dvxA1 SER 58 HA 0.16 0.14 0.72 -0.75 4.49 4.75 2dvxA1 SER 58 HB2 0.05 0.00 -0.00 -0.04 3.95 3.96 2dvxA1 SER 58 HB3 0.24 0.05 -0.25 -0.04 3.93 3.94 2dvxA1 LEU 59 H 0.06 0.12 0.10 -0.55 8.37 8.11 2dvxA1 LEU 59 HA -0.69 0.10 0.46 -0.75 4.35 3.46 2dvxA1 LEU 59 HB2 -0.12 -0.00 0.11 -0.04 1.64 1.59 2dvxA1 LEU 59 HB3 -0.12 0.03 0.09 -0.04 1.64 1.60 2dvxA1 LEU 59 HG -0.23 0.10 0.04 -0.04 1.64 1.50 2dvxA1 LEU 59 HD13 -0.51 0.01 0.06 -0.04 0.93 0.45 2dvxA1 LEU 59 HD23 -0.09 -0.03 0.03 -0.04 0.89 0.75 2dvxA1 ASN 60 H -0.32 0.09 0.27 -0.55 8.53 8.02 2dvxA1 ASN 60 HA -0.35 0.13 0.47 -0.75 4.76 4.26 2dvxA1 ASN 60 HB2 -0.02 -0.07 0.12 -0.04 2.88 2.87 2dvxA1 ASN 60 HB3 -0.05 0.10 0.04 -0.04 2.79 2.83 2dvxA1 ASN 60 HD21 -0.00 0.30 -0.12 -0.04 7.03 7.17 2dvxA1 ASN 60 HD22 0.05 0.01 -0.07 -0.04 7.74 7.69 2dvxA1 ALA 61 H -0.27 0.19 0.09 -0.55 8.40 7.87 2dvxA1 ALA 61 HA -0.21 0.12 0.75 -0.75 4.34 4.25 2dvxA1 ALA 61 HB3 -0.34 0.04 -0.05 -0.04 1.41 1.02 2dvxA1 PRO 62 HA -0.17 0.15 0.37 -0.51 4.44 4.29 2dvxA1 PRO 62 HB2 -0.12 0.03 -0.06 -0.04 2.28 2.09 2dvxA1 PRO 62 HB3 -0.12 0.04 0.10 -0.04 2.02 2.00 2dvxA1 PRO 62 HG2 -0.04 0.02 0.02 -0.04 2.03 2.00 2dvxA1 PRO 62 HG3 -0.01 0.06 0.07 -0.04 2.03 2.10 2dvxA1 PRO 62 HD2 0.01 0.10 0.43 -0.04 3.68 4.18 2dvxA1 PRO 62 HD3 0.01 0.10 0.16 -0.04 3.65 3.88 2dvxA1 ALA 63 H -0.07 0.17 -0.21 -0.55 8.40 7.74 2dvxA1 ALA 63 HA -0.06 0.03 0.25 -0.75 4.34 3.81 2dvxA1 ALA 63 HB3 -0.11 0.06 -0.03 -0.04 1.41 1.28 2dvxA1 VAL 64 H -0.07 0.17 0.19 -0.55 8.24 7.98 2dvxA1 VAL 64 HA -0.03 0.01 0.34 -0.75 4.13 3.69 2dvxA1 VAL 64 HB -0.05 0.08 0.11 -0.04 2.12 2.22 2dvxA1 VAL 64 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.72 2dvxA1 VAL 64 HG23 -0.03 -0.01 -0.01 -0.04 0.95 0.85 2dvxA1 GLN 65 H -0.07 0.38 -0.09 -0.55 8.47 8.15 2dvxA1 GLN 65 HA -0.01 -0.03 0.46 -0.75 4.36 4.02 2dvxA1 GLN 65 HB2 -0.11 0.09 0.09 -0.04 2.15 2.18 2dvxA1 GLN 65 HB3 -0.12 0.29 0.07 -0.04 2.02 2.21 2dvxA1 GLN 65 HG2 0.00 0.25 -0.28 -0.04 2.40 2.33 2dvxA1 GLN 65 HG3 0.05 -0.12 -0.09 -0.04 2.39 2.19 2dvxA1 GLN 65 HE21 -0.07 -0.04 0.16 -0.04 6.97 6.98 2dvxA1 GLN 65 HE22 -0.03 -0.05 0.04 -0.04 7.69 7.61 2dvxA1 ALA 66 H -0.04 0.46 -0.60 -0.55 8.40 7.68 2dvxA1 ALA 66 HA -0.00 0.17 0.77 -0.75 4.34 4.52 2dvxA1 ALA 66 HB3 -0.02 0.00 0.01 -0.04 1.41 1.35 2dvxA1 ILE 67 H -0.01 0.46 -0.31 -0.55 8.25 7.85 2dvxA1 ILE 67 HA 0.00 0.14 0.78 -0.75 4.18 4.35 2dvxA1 ILE 67 HB -0.00 0.09 0.19 -0.04 1.89 2.13 2dvxA1 ILE 67 HG12 -0.00 0.02 -0.13 -0.04 1.49 1.33 2dvxA1 ILE 67 HG13 -0.01 0.14 -0.21 -0.04 1.21 1.09 2dvxA1 ILE 67 HG23 0.00 -0.03 -0.15 -0.04 0.93 0.71 2dvxA1 ILE 67 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.66 2dvxA1 PRO 68 HA 0.02 0.36 0.22 -0.51 4.44 4.53 2dvxA1 PRO 68 HB2 0.02 0.15 -0.23 -0.04 2.28 2.18 2dvxA1 PRO 68 HB3 0.03 -0.03 -0.29 -0.04 2.02 1.68 2dvxA1 PRO 68 HG2 0.01 -0.07 -0.00 -0.04 2.03 1.93 2dvxA1 PRO 68 HG3 0.02 0.10 -0.08 -0.04 2.03 2.03 2dvxA1 PRO 68 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 2dvxA1 PRO 68 HD3 0.02 0.29 -0.13 -0.04 3.65 3.79 2dvxA1 ASP 69 H 0.01 0.14 -0.23 -0.55 8.40 7.77 2dvxA1 ASP 69 HA 0.01 0.07 0.66 -0.75 4.63 4.62 2dvxA1 ASP 69 HB2 0.01 0.12 0.09 -0.04 2.71 2.89 2dvxA1 ASP 69 HB3 0.00 -0.02 0.14 -0.04 2.70 2.78 2dvxA1 ARG 70 H 0.01 0.20 0.26 -0.55 8.46 8.37 2dvxA1 ARG 70 HA 0.00 0.13 0.31 -0.75 4.34 4.04 2dvxA1 ARG 70 HB2 0.00 -0.06 0.17 -0.04 1.90 1.97 2dvxA1 ARG 70 HB3 -0.00 0.02 -0.01 -0.04 1.80 1.76 2dvxA1 ARG 70 HG2 0.01 0.07 -0.13 -0.04 1.67 1.58 2dvxA1 ARG 70 HG3 0.01 -0.00 0.16 -0.04 1.67 1.79 2dvxA1 ARG 70 HD2 -0.00 -0.04 0.08 -0.04 3.22 3.21 2dvxA1 ARG 70 HD3 -0.01 -0.06 0.04 -0.04 3.22 3.15 2dvxA1 ARG 71 H 0.00 0.09 -0.12 -0.55 8.46 7.88 2dvxA1 ARG 71 HA -0.00 0.11 0.43 -0.75 4.34 4.12 2dvxA1 ARG 71 HB2 0.00 -0.01 0.11 -0.04 1.90 1.96 2dvxA1 ARG 71 HB3 0.00 0.03 -0.01 -0.04 1.80 1.78 2dvxA1 ARG 71 HG2 -0.00 0.04 0.01 -0.04 1.67 1.68 2dvxA1 ARG 71 HG3 -0.00 0.02 0.00 -0.04 1.67 1.65 2dvxA1 ARG 71 HD2 -0.00 -0.07 0.01 -0.04 3.22 3.11 2dvxA1 ARG 71 HD3 -0.00 0.04 0.01 -0.04 3.22 3.23 2dvxA1 LYS 72 H 0.00 0.09 -0.21 -0.55 8.42 7.75 2dvxA1 LYS 72 HA 0.00 0.07 0.44 -0.75 4.32 4.08 2dvxA1 LYS 72 HB2 0.00 -0.06 0.11 -0.04 1.87 1.88 2dvxA1 LYS 72 HB3 0.00 0.08 -0.06 -0.04 1.79 1.77 2dvxA1 LYS 72 HG2 0.00 -0.01 0.02 -0.04 1.46 1.43 2dvxA1 LYS 72 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 2dvxA1 LYS 72 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 2dvxA1 LYS 72 HD3 0.00 -0.05 0.10 -0.04 1.68 1.69 2dvxA1 LYS 72 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 2dvxA1 LYS 72 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 2dvxA1 ALA 73 H 0.00 0.59 -0.16 -0.55 8.40 8.29 2dvxA1 ALA 73 HA -0.01 0.01 0.42 -0.75 4.34 4.00 2dvxA1 ALA 73 HB3 -0.00 0.07 0.09 -0.04 1.41 1.53 2dvxA1 ILE 74 H -0.00 0.56 -0.10 -0.55 8.25 8.16 2dvxA1 ILE 74 HA -0.01 0.02 0.43 -0.75 4.18 3.87 2dvxA1 ILE 74 HB -0.00 0.09 0.17 -0.04 1.89 2.10 2dvxA1 ILE 74 HG12 -0.01 -0.04 0.06 -0.04 1.49 1.46 2dvxA1 ILE 74 HG13 -0.01 0.27 0.17 -0.04 1.21 1.60 2dvxA1 ILE 74 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.83 2dvxA1 ILE 74 HD13 -0.01 -0.04 -0.03 -0.04 0.88 0.77 2dvxA1 GLU 75 H -0.00 0.45 -0.20 -0.55 8.60 8.30 2dvxA1 GLU 75 HA 0.00 0.03 0.42 -0.75 4.29 3.99 2dvxA1 GLU 75 HB2 0.00 0.04 0.14 -0.04 2.09 2.22 2dvxA1 GLU 75 HB3 0.00 0.10 0.22 -0.04 1.99 2.26 2dvxA1 GLU 75 HG2 0.00 -0.03 -0.23 -0.04 2.34 2.04 2dvxA1 GLU 75 HG3 0.00 -0.01 0.02 -0.04 2.34 2.32 2dvxA1 ILE 76 H -0.00 0.67 -0.03 -0.55 8.25 8.34 2dvxA1 ILE 76 HA 0.00 -0.00 0.45 -0.75 4.18 3.88 2dvxA1 ILE 76 HB -0.01 0.09 0.11 -0.04 1.89 2.04 2dvxA1 ILE 76 HG12 -0.00 0.21 0.10 -0.04 1.49 1.75 2dvxA1 ILE 76 HG13 -0.00 -0.01 -0.04 -0.04 1.21 1.11 2dvxA1 ILE 76 HG23 -0.01 -0.03 -0.15 -0.04 0.93 0.70 2dvxA1 ILE 76 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.79 2dvxA1 ALA 77 H -0.00 0.64 -0.14 -0.55 8.40 8.35 2dvxA1 ALA 77 HA 0.01 -0.05 0.38 -0.75 4.34 3.93 2dvxA1 ALA 77 HB3 -0.00 0.07 -0.02 -0.04 1.41 1.42 2dvxA1 ARG 78 H 0.01 0.55 -0.15 -0.55 8.46 8.32 2dvxA1 ARG 78 HA 0.01 0.05 0.45 -0.75 4.34 4.09 2dvxA1 ARG 78 HB2 -0.00 0.05 0.15 -0.04 1.90 2.06 2dvxA1 ARG 78 HB3 0.00 0.08 0.17 -0.04 1.80 2.01 2dvxA1 ARG 78 HG2 -0.00 -0.02 -0.14 -0.04 1.67 1.47 2dvxA1 ARG 78 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.67 2dvxA1 ARG 78 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 2dvxA1 ARG 78 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2dvxA1 ARG 79 H 0.02 0.52 -0.13 -0.55 8.46 8.31 2dvxA1 ARG 79 HA 0.03 0.04 0.47 -0.75 4.34 4.12 2dvxA1 ARG 79 HB2 0.02 0.06 0.14 -0.04 1.90 2.07 2dvxA1 ARG 79 HB3 0.02 0.05 0.19 -0.04 1.80 2.03 2dvxA1 ARG 79 HG2 0.02 -0.04 0.01 -0.04 1.67 1.61 2dvxA1 ARG 79 HG3 0.04 -0.05 -0.16 -0.04 1.67 1.46 2dvxA1 ARG 79 HD2 0.03 -0.04 0.13 -0.04 3.22 3.30 2dvxA1 ARG 79 HD3 0.02 0.03 0.06 -0.04 3.22 3.29 2dvxA1 ALA 80 H 0.05 0.64 -0.09 -0.55 8.40 8.46 2dvxA1 ALA 80 HA 0.14 -0.03 0.45 -0.75 4.34 4.14 2dvxA1 ALA 80 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 2dvxA1 ASN 81 H 0.10 0.53 -0.16 -0.55 8.53 8.45 2dvxA1 ASN 81 HA 0.33 0.06 0.54 -0.75 4.76 4.93 2dvxA1 ASN 81 HB2 0.04 0.09 0.19 -0.04 2.88 3.16 2dvxA1 ASN 81 HB3 0.01 -0.00 0.06 -0.04 2.79 2.81 2dvxA1 ASN 81 HD21 0.07 0.36 0.15 -0.04 7.03 7.58 2dvxA1 ASN 81 HD22 0.02 -0.06 -0.02 -0.04 7.74 7.64 2dvxA1 ASP 82 H 0.06 0.50 -0.12 -0.55 8.40 8.29 2dvxA1 ASP 82 HA 0.03 0.08 0.48 -0.75 4.63 4.47 2dvxA1 ASP 82 HB2 0.03 0.05 0.19 -0.04 2.71 2.94 2dvxA1 ASP 82 HB3 0.02 -0.05 0.02 -0.04 2.70 2.65 2dvxA1 VAL 83 H 0.08 0.50 -0.12 -0.55 8.24 8.15 2dvxA1 VAL 83 HA 0.02 0.02 0.44 -0.75 4.13 3.85 2dvxA1 VAL 83 HB 0.15 0.09 0.15 -0.04 2.12 2.47 2dvxA1 VAL 83 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 2dvxA1 VAL 83 HG23 0.06 0.03 0.08 -0.04 0.95 1.07 2dvxA1 LEU 84 H 0.11 0.49 -0.21 -0.55 8.37 8.21 2dvxA1 LEU 84 HA -0.37 -0.01 0.34 -0.75 4.35 3.56 2dvxA1 LEU 84 HB2 0.05 0.02 0.10 -0.04 1.64 1.76 2dvxA1 LEU 84 HB3 0.17 0.12 0.13 -0.04 1.64 2.02 2dvxA1 LEU 84 HG -0.36 0.03 -0.21 -0.04 1.64 1.06 2dvxA1 LEU 84 HD13 -0.60 -0.02 -0.06 -0.04 0.93 0.20 2dvxA1 LEU 84 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.65 2dvxA1 ALA 85 H 0.18 0.50 -0.22 -0.55 8.40 8.31 2dvxA1 ALA 85 HA 0.19 0.08 0.39 -0.75 4.34 4.25 2dvxA1 ALA 85 HB3 0.13 0.03 0.12 -0.04 1.41 1.65 2dvxA1 GLU 86 H 0.01 0.45 -0.24 -0.55 8.60 8.28 2dvxA1 GLU 86 HA -0.00 0.02 0.42 -0.75 4.29 3.98 2dvxA1 GLU 86 HB2 -0.00 0.05 0.15 -0.04 2.09 2.24 2dvxA1 GLU 86 HB3 -0.03 0.12 0.19 -0.04 1.99 2.24 2dvxA1 GLU 86 HG2 -0.02 -0.02 -0.13 -0.04 2.34 2.13 2dvxA1 GLU 86 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.32 2dvxA1 GLU 87 H -0.11 0.55 -0.13 -0.55 8.60 8.36 2dvxA1 GLU 87 HA -0.11 -0.03 0.44 -0.75 4.29 3.83 2dvxA1 GLU 87 HB2 -0.33 0.14 0.11 -0.04 2.09 1.97 2dvxA1 GLU 87 HB3 -0.35 -0.08 -0.04 -0.04 1.99 1.49 2dvxA1 GLU 87 HG2 -0.17 0.22 0.03 -0.04 2.34 2.38 2dvxA1 GLU 87 HG3 -0.30 -0.04 -0.04 -0.04 2.34 1.92 2dvxA1 CYS 88 H -0.11 0.62 -0.13 -0.55 8.50 8.33 2dvxA1 CYS 88 HA 0.01 -0.01 0.33 -0.75 4.58 4.15 2dvxA1 CYS 88 HB2 -0.01 0.09 0.07 -0.04 2.97 3.07 2dvxA1 CYS 88 HB3 -0.00 0.10 -0.08 -0.04 2.97 2.95 2dvxA1 ALA 89 H -0.01 0.45 -0.31 -0.55 8.40 7.99 2dvxA1 ALA 89 HA 0.02 0.04 0.39 -0.75 4.34 4.04 2dvxA1 ALA 89 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 2dvxA1 LYS 90 H -0.00 0.33 -0.50 -0.55 8.42 7.69 2dvxA1 LYS 90 HA 0.01 -0.00 0.49 -0.75 4.32 4.07 2dvxA1 LYS 90 HB2 0.01 0.18 0.12 -0.04 1.87 2.14 2dvxA1 LYS 90 HB3 0.01 -0.12 0.08 -0.04 1.79 1.73 2dvxA1 LYS 90 HG2 -0.01 -0.07 0.05 -0.04 1.46 1.38 2dvxA1 LYS 90 HG3 -0.02 0.30 0.12 -0.04 1.46 1.82 2dvxA1 LYS 90 HD2 -0.05 -0.01 0.06 -0.04 1.69 1.65 2dvxA1 LYS 90 HD3 -0.02 -0.09 0.04 -0.04 1.68 1.57 2dvxA1 LYS 90 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2dvxA1 LYS 90 HE3 -0.03 0.09 -0.12 -0.04 2.99 2.88 2dvxA1 ARG 91 H 0.08 0.39 -0.35 -0.55 8.46 8.04 2dvxA1 ARG 91 HA 0.02 0.10 0.64 -0.75 4.34 4.34 2dvxA1 ARG 91 HB2 0.24 0.01 0.10 -0.04 1.90 2.21 2dvxA1 ARG 91 HB3 -0.03 -0.10 0.20 -0.04 1.80 1.83 2dvxA1 ARG 91 HG2 0.02 0.15 0.15 -0.04 1.67 1.95 2dvxA1 ARG 91 HG3 0.07 -0.06 -0.29 -0.04 1.67 1.35 2dvxA1 ARG 91 HD2 0.05 -0.02 0.02 -0.04 3.22 3.24 2dvxA1 ARG 91 HD3 -0.04 -0.02 0.04 -0.04 3.22 3.17 2dvxA1 PRO 92 HA 0.02 0.24 0.55 -0.51 4.44 4.74 2dvxA1 PRO 92 HB2 -0.00 0.01 0.06 -0.04 2.28 2.31 2dvxA1 PRO 92 HB3 0.01 0.05 0.10 -0.04 2.02 2.15 2dvxA1 PRO 92 HG2 -0.01 -0.05 0.01 -0.04 2.03 1.94 2dvxA1 PRO 92 HG3 0.00 0.03 0.06 -0.04 2.03 2.09 2dvxA1 PRO 92 HD2 0.01 0.05 -0.01 -0.04 3.68 3.68 2dvxA1 PRO 92 HD3 0.02 0.35 -0.11 -0.04 3.65 3.87 2dvxA1 ASP 93 H -0.04 0.03 -0.46 -0.55 8.40 7.38 2dvxA1 ASP 93 HA -0.06 0.17 0.63 -0.75 4.63 4.62 2dvxA1 ASP 93 HB2 -0.06 -0.00 0.11 -0.04 2.71 2.71 2dvxA1 ASP 93 HB3 -0.04 -0.03 0.04 -0.04 2.70 2.63 2dvxA1 ARG 94 H -0.15 0.34 -0.10 -0.55 8.46 8.01 2dvxA1 ARG 94 HA -0.26 0.40 1.09 -0.75 4.34 4.82 2dvxA1 ARG 94 HB2 -0.70 0.02 0.09 -0.04 1.90 1.27 2dvxA1 ARG 94 HB3 -0.66 -0.02 0.10 -0.04 1.80 1.17 2dvxA1 ARG 94 HG2 -0.18 -0.15 -0.20 -0.04 1.67 1.09 2dvxA1 ARG 94 HG3 -0.24 -0.08 -0.01 -0.04 1.67 1.30 2dvxA1 ARG 94 HD2 -0.18 0.33 -0.06 -0.04 3.22 3.28 2dvxA1 ARG 94 HD3 -0.14 -0.13 -0.06 -0.04 3.22 2.85 2dvxA1 PHE 95 H -0.08 0.32 0.24 -0.55 8.34 8.27 2dvxA1 PHE 95 HA -0.14 0.27 1.27 -0.75 4.62 5.26 2dvxA1 PHE 95 HB2 -0.11 0.02 0.11 -0.04 3.15 3.12 2dvxA1 PHE 95 HB3 -0.16 0.02 0.03 -0.04 3.06 2.91 2dvxA1 PHE 95 HD2 -0.10 0.12 0.04 -0.04 7.28 7.29 2dvxA1 PHE 95 HE2 -0.08 -0.07 -0.08 -0.04 7.38 7.11 2dvxA1 PHE 95 HZ -0.07 0.00 -0.05 -0.04 7.32 7.16 2dvxA1 LEU 96 H -0.06 0.50 0.37 -0.55 8.37 8.63 2dvxA1 LEU 96 HA -0.12 0.24 0.80 -0.75 4.35 4.51 2dvxA1 LEU 96 HB2 -0.30 -0.10 -0.06 -0.04 1.64 1.14 2dvxA1 LEU 96 HB3 -0.28 -0.00 0.10 -0.04 1.64 1.42 2dvxA1 LEU 96 HG -0.12 -0.05 -0.40 -0.04 1.64 1.03 2dvxA1 LEU 96 HD13 -0.17 0.00 -0.11 -0.04 0.93 0.61 2dvxA1 LEU 96 HD23 -0.07 0.07 0.04 -0.04 0.89 0.90 2dvxA1 ALA 97 H -0.33 0.25 0.20 -0.55 8.40 7.97 2dvxA1 ALA 97 HA -0.46 0.20 1.06 -0.75 4.34 4.39 2dvxA1 ALA 97 HB3 -1.04 0.03 -0.13 -0.04 1.41 0.22 2dvxA1 PHE 98 H -0.21 0.69 0.28 -0.55 8.34 8.54 2dvxA1 PHE 98 HA -0.06 0.16 0.60 -0.75 4.62 4.57 2dvxA1 PHE 98 HB2 -0.11 0.09 0.03 -0.04 3.15 3.12 2dvxA1 PHE 98 HB3 -0.06 -0.09 -0.24 -0.04 3.06 2.63 2dvxA1 PHE 98 HD2 -0.06 -0.04 -0.34 -0.04 7.28 6.81 2dvxA1 PHE 98 HE2 0.18 0.23 -0.13 -0.04 7.38 7.62 2dvxA1 PHE 98 HZ 0.31 -0.02 -0.15 -0.04 7.32 7.42 2dvxA1 ALA 99 H 0.29 0.77 0.41 -0.55 8.40 9.33 2dvxA1 ALA 99 HA 0.43 0.07 0.66 -0.75 4.34 4.74 2dvxA1 ALA 99 HB3 0.27 0.02 0.06 -0.04 1.41 1.72 2dvxA1 ALA 100 H 0.16 0.16 0.24 -0.55 8.40 8.41 2dvxA1 ALA 100 HA -0.02 0.23 0.80 -0.75 4.34 4.60 2dvxA1 ALA 100 HB3 0.03 -0.01 0.15 -0.04 1.41 1.53 2dvxA1 LEU 101 H -0.06 0.22 0.16 -0.55 8.37 8.14 2dvxA1 LEU 101 HA -0.02 0.28 1.00 -0.75 4.35 4.86 2dvxA1 LEU 101 HB2 -0.13 -0.03 -0.02 -0.04 1.64 1.41 2dvxA1 LEU 101 HB3 -0.11 -0.03 -0.11 -0.04 1.64 1.34 2dvxA1 LEU 101 HG -0.01 0.03 -0.53 -0.04 1.64 1.09 2dvxA1 LEU 101 HD13 0.12 0.01 -0.16 -0.04 0.93 0.86 2dvxA1 LEU 101 HD23 0.05 0.10 -0.16 -0.04 0.89 0.84 2dvxA1 PRO 102 HA -0.03 0.16 0.50 -0.51 4.44 4.56 2dvxA1 PRO 102 HB2 -0.02 -0.04 0.05 -0.04 2.28 2.24 2dvxA1 PRO 102 HB3 -0.02 0.13 -0.32 -0.04 2.02 1.78 2dvxA1 PRO 102 HG2 -0.03 -0.04 -0.12 -0.04 2.03 1.80 2dvxA1 PRO 102 HG3 -0.02 0.07 -0.02 -0.04 2.03 2.02 2dvxA1 PRO 102 HD2 -0.03 0.15 0.14 -0.04 3.68 3.90 2dvxA1 PRO 102 HD3 -0.02 0.19 0.08 -0.04 3.65 3.86 2dvxA1 LEU 103 H -0.08 0.50 -0.20 -0.55 8.37 8.04 2dvxA1 LEU 103 HA -0.10 0.06 0.17 -0.75 4.35 3.72 2dvxA1 LEU 103 HB2 -0.08 0.09 -0.02 -0.04 1.64 1.59 2dvxA1 LEU 103 HB3 -0.07 0.01 0.00 -0.04 1.64 1.55 2dvxA1 LEU 103 HG -0.38 -0.07 -0.22 -0.04 1.64 0.92 2dvxA1 LEU 103 HD13 -0.80 0.03 -0.09 -0.04 0.93 0.02 2dvxA1 LEU 103 HD23 -1.09 0.00 -0.10 -0.04 0.89 -0.34 2dvxA1 GLN 104 H 0.03 0.11 -0.61 -0.55 8.47 7.45 2dvxA1 GLN 104 HA 0.12 0.13 0.48 -0.75 4.36 4.34 2dvxA1 GLN 104 HB2 0.04 -0.11 0.11 -0.04 2.15 2.14 2dvxA1 GLN 104 HB3 0.06 0.16 -0.05 -0.04 2.02 2.15 2dvxA1 GLN 104 HG2 0.01 -0.09 -0.10 -0.04 2.40 2.18 2dvxA1 GLN 104 HG3 0.02 0.09 -0.08 -0.04 2.39 2.38 2dvxA1 GLN 104 HE21 0.01 0.05 0.10 -0.04 6.97 7.09 2dvxA1 GLN 104 HE22 0.03 0.33 0.01 -0.04 7.69 8.02 2dvxA1 ASP 105 H 0.00 0.38 -0.50 -0.55 8.40 7.74 2dvxA1 ASP 105 HA -0.02 0.17 0.71 -0.75 4.63 4.73 2dvxA1 ASP 105 HB2 -0.01 -0.01 -0.07 -0.04 2.71 2.59 2dvxA1 ASP 105 HB3 -0.02 0.05 0.20 -0.04 2.70 2.90 2dvxA1 PRO 106 HA -0.10 0.07 0.35 -0.51 4.44 4.26 2dvxA1 PRO 106 HB2 -0.11 -0.05 0.11 -0.04 2.28 2.18 2dvxA1 PRO 106 HB3 -0.17 0.15 0.08 -0.04 2.02 2.04 2dvxA1 PRO 106 HG2 -0.36 0.04 -0.01 -0.04 2.03 1.66 2dvxA1 PRO 106 HG3 -0.57 0.11 -0.05 -0.04 2.03 1.48 2dvxA1 PRO 106 HD2 -0.09 0.06 0.10 -0.04 3.68 3.70 2dvxA1 PRO 106 HD3 -0.08 0.27 -0.27 -0.04 3.65 3.52 2dvxA1 ASP 107 H -0.04 0.14 -0.14 -0.55 8.40 7.82 2dvxA1 ASP 107 HA 0.01 0.11 0.40 -0.75 4.63 4.41 2dvxA1 ASP 107 HB2 -0.01 -0.04 0.04 -0.04 2.71 2.66 2dvxA1 ASP 107 HB3 -0.00 0.05 -0.01 -0.04 2.70 2.70 2dvxA1 ALA 108 H -0.02 0.13 -0.20 -0.55 8.40 7.77 2dvxA1 ALA 108 HA -0.00 0.06 0.48 -0.75 4.34 4.12 2dvxA1 ALA 108 HB3 -0.01 0.04 0.11 -0.04 1.41 1.50 2dvxA1 ALA 109 H -0.04 0.58 -0.15 -0.55 8.40 8.24 2dvxA1 ALA 109 HA -0.03 -0.01 0.36 -0.75 4.34 3.90 2dvxA1 ALA 109 HB3 -0.23 0.04 -0.24 -0.04 1.41 0.94 2dvxA1 THR 110 H 0.06 0.49 -0.18 -0.55 8.28 8.10 2dvxA1 THR 110 HA 0.26 0.07 0.38 -0.75 4.39 4.34 2dvxA1 THR 110 HB 0.07 0.09 0.13 -0.04 4.32 4.56 2dvxA1 THR 110 HG23 0.03 0.00 -0.08 -0.04 1.22 1.13 2dvxA1 GLU 111 H 0.03 0.45 -0.18 -0.55 8.60 8.36 2dvxA1 GLU 111 HA 0.01 0.06 0.47 -0.75 4.29 4.08 2dvxA1 GLU 111 HB2 0.01 0.06 0.19 -0.04 2.09 2.31 2dvxA1 GLU 111 HB3 0.00 -0.03 0.00 -0.04 1.99 1.92 2dvxA1 GLU 111 HG2 0.01 -0.00 0.03 -0.04 2.34 2.33 2dvxA1 GLU 111 HG3 0.01 0.06 0.05 -0.04 2.34 2.42 2dvxA1 GLU 112 H 0.02 0.57 -0.12 -0.55 8.60 8.52 2dvxA1 GLU 112 HA -0.02 0.01 0.47 -0.75 4.29 4.00 2dvxA1 GLU 112 HB2 -0.00 -0.02 0.14 -0.04 2.09 2.16 2dvxA1 GLU 112 HB3 0.01 0.06 0.16 -0.04 1.99 2.18 2dvxA1 GLU 112 HG2 0.00 -0.01 0.01 -0.04 2.34 2.31 2dvxA1 GLU 112 HG3 0.00 0.03 -0.13 -0.04 2.34 2.20 2dvxA1 LEU 113 H 0.06 0.54 -0.23 -0.55 8.37 8.20 2dvxA1 LEU 113 HA 0.06 0.01 0.36 -0.75 4.35 4.03 2dvxA1 LEU 113 HB2 0.18 -0.00 0.04 -0.04 1.64 1.82 2dvxA1 LEU 113 HB3 0.09 0.11 0.09 -0.04 1.64 1.89 2dvxA1 LEU 113 HG 0.05 0.03 -0.25 -0.04 1.64 1.42 2dvxA1 LEU 113 HD13 0.12 -0.02 -0.09 -0.04 0.93 0.90 2dvxA1 LEU 113 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.71 2dvxA1 GLN 114 H 0.02 0.44 -0.23 -0.55 8.47 8.16 2dvxA1 GLN 114 HA 0.00 0.06 0.40 -0.75 4.36 4.07 2dvxA1 GLN 114 HB2 -0.00 0.09 0.16 -0.04 2.15 2.36 2dvxA1 GLN 114 HB3 -0.00 -0.04 0.04 -0.04 2.02 1.97 2dvxA1 GLN 114 HG2 -0.00 -0.00 0.02 -0.04 2.40 2.38 2dvxA1 GLN 114 HG3 0.01 0.36 0.13 -0.04 2.39 2.85 2dvxA1 GLN 114 HE21 0.00 -0.06 -0.04 -0.04 6.97 6.84 2dvxA1 GLN 114 HE22 -0.00 0.04 -0.02 -0.04 7.69 7.67 2dvxA1 ARG 115 H -0.02 0.46 -0.20 -0.55 8.46 8.14 2dvxA1 ARG 115 HA -0.05 0.00 0.41 -0.75 4.34 3.95 2dvxA1 ARG 115 HB2 -0.04 0.03 0.13 -0.04 1.90 1.98 2dvxA1 ARG 115 HB3 -0.07 0.09 0.18 -0.04 1.80 1.96 2dvxA1 ARG 115 HG2 -0.10 0.00 -0.17 -0.04 1.67 1.36 2dvxA1 ARG 115 HG3 -0.05 -0.02 0.03 -0.04 1.67 1.58 2dvxA1 ARG 115 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.09 2dvxA1 ARG 115 HD3 -0.04 -0.02 -0.00 -0.04 3.22 3.11 2dvxA1 CYS 116 H -0.10 0.63 -0.09 -0.55 8.50 8.39 2dvxA1 CYS 116 HA -0.53 -0.02 0.41 -0.75 4.58 3.68 2dvxA1 CYS 116 HB2 -0.05 0.13 0.17 -0.04 2.97 3.18 2dvxA1 CYS 116 HB3 -0.38 -0.03 -0.02 -0.04 2.97 2.51 2dvxA1 VAL 117 H -0.02 0.57 -0.11 -0.55 8.24 8.12 2dvxA1 VAL 117 HA 0.09 0.19 0.56 -0.75 4.13 4.22 2dvxA1 VAL 117 HB 0.03 -0.06 0.15 -0.04 2.12 2.20 2dvxA1 VAL 117 HG13 0.06 0.05 -0.13 -0.04 0.97 0.91 2dvxA1 VAL 117 HG23 0.11 0.03 -0.06 -0.04 0.95 0.99 2dvxA1 ASN 118 H -0.01 0.54 0.11 -0.55 8.53 8.63 2dvxA1 ASN 118 HA 0.01 0.12 0.48 -0.75 4.76 4.61 2dvxA1 ASN 118 HB2 -0.01 0.07 0.12 -0.04 2.88 3.02 2dvxA1 ASN 118 HB3 -0.00 -0.07 0.05 -0.04 2.79 2.72 2dvxA1 ASN 118 HD21 0.00 -0.04 0.03 -0.04 7.03 6.99 2dvxA1 ASN 118 HD22 -0.00 -0.06 0.02 -0.04 7.74 7.65 2dvxA1 ASP 119 H -0.06 0.43 -0.06 -0.55 8.40 8.17 2dvxA1 ASP 119 HA -0.02 0.20 1.01 -0.75 4.63 5.07 2dvxA1 ASP 119 HB2 -0.07 0.14 0.13 -0.04 2.71 2.87 2dvxA1 ASP 119 HB3 -0.04 -0.07 0.06 -0.04 2.70 2.60 2dvxA1 LEU 120 H -0.14 0.27 0.02 -0.55 8.37 7.97 2dvxA1 LEU 120 HA -0.05 0.14 0.87 -0.75 4.35 4.56 2dvxA1 LEU 120 HB2 -0.75 0.14 0.23 -0.04 1.64 1.22 2dvxA1 LEU 120 HB3 -0.31 -0.06 0.15 -0.04 1.64 1.38 2dvxA1 LEU 120 HG -0.25 0.05 -0.12 -0.04 1.64 1.27 2dvxA1 LEU 120 HD13 -0.43 -0.03 -0.07 -0.04 0.93 0.36 2dvxA1 LEU 120 HD23 -0.08 0.02 -0.14 -0.04 0.89 0.65 2dvxA1 GLY 121 H 0.00 0.14 -0.22 -0.55 8.43 7.81 2dvxA1 GLY 121 HA2 0.07 0.18 0.36 -0.51 4.01 4.11 2dvxA1 GLY 121 HA3 0.09 -0.02 0.42 -0.51 4.01 3.99 2dvxA1 PHE 122 H 0.20 0.53 -0.05 -0.55 8.34 8.47 2dvxA1 PHE 122 HA -0.00 -0.01 0.47 -0.75 4.62 4.33 2dvxA1 PHE 122 HB2 0.05 -0.11 -0.30 -0.04 3.15 2.75 2dvxA1 PHE 122 HB3 0.07 0.00 -0.01 -0.04 3.06 3.08 2dvxA1 PHE 122 HD2 0.03 0.03 -0.27 -0.04 7.28 7.03 2dvxA1 PHE 122 HE2 0.01 -0.05 -0.04 -0.04 7.38 7.26 2dvxA1 PHE 122 HZ -0.00 0.10 0.05 -0.04 7.32 7.42 2dvxA1 VAL 123 H 0.02 0.41 0.32 -0.55 8.24 8.44 2dvxA1 VAL 123 HA 0.18 0.30 0.92 -0.75 4.13 4.77 2dvxA1 VAL 123 HB 0.28 0.04 0.20 -0.04 2.12 2.60 2dvxA1 VAL 123 HG13 0.01 0.02 0.01 -0.04 0.97 0.97 2dvxA1 VAL 123 HG23 -0.37 -0.03 -0.08 -0.04 0.95 0.43 2dvxA1 GLY 124 H 0.31 0.17 0.01 -0.55 8.43 8.37 2dvxA1 GLY 124 HA2 0.27 0.09 0.25 -0.51 4.01 4.11 2dvxA1 GLY 124 HA3 0.53 0.15 0.54 -0.51 4.01 4.72 2dvxA1 ALA 125 H 0.02 0.64 0.35 -0.55 8.40 8.86 2dvxA1 ALA 125 HA 0.05 0.04 0.99 -0.75 4.34 4.67 2dvxA1 ALA 125 HB3 -0.05 0.00 -0.03 -0.04 1.41 1.29 2dvxA1 LEU 126 H -0.17 0.66 0.19 -0.55 8.37 8.51 2dvxA1 LEU 126 HA -0.41 0.23 0.97 -0.75 4.35 4.39 2dvxA1 LEU 126 HB2 -0.49 0.03 -0.10 -0.04 1.64 1.04 2dvxA1 LEU 126 HB3 -0.15 -0.04 0.05 -0.04 1.64 1.46 2dvxA1 LEU 126 HG -0.24 0.10 0.01 -0.04 1.64 1.47 2dvxA1 LEU 126 HD13 -0.51 -0.01 -0.10 -0.04 0.93 0.26 2dvxA1 LEU 126 HD23 -0.26 -0.02 -0.35 -0.04 0.89 0.22 2dvxA1 VAL 127 H -0.34 0.68 0.31 -0.55 8.24 8.34 2dvxA1 VAL 127 HA -0.15 0.08 0.97 -0.75 4.13 4.28 2dvxA1 VAL 127 HB -0.14 0.01 0.07 -0.04 2.12 2.02 2dvxA1 VAL 127 HG13 0.04 0.01 -0.14 -0.04 0.97 0.84 2dvxA1 VAL 127 HG23 -0.36 -0.02 -0.21 -0.04 0.95 0.31 2dvxA1 ASN 128 H -0.08 0.11 0.09 -0.55 8.53 8.11 2dvxA1 ASN 128 HA 0.02 0.16 0.45 -0.75 4.76 4.64 2dvxA1 ASN 128 HB2 -0.13 -0.01 0.23 -0.04 2.88 2.93 2dvxA1 ASN 128 HB3 -0.14 0.12 0.07 -0.04 2.79 2.80 2dvxA1 ASN 128 HD21 -0.23 0.27 -0.16 -0.04 7.03 6.87 2dvxA1 ASN 128 HD22 -0.15 0.19 0.02 -0.04 7.74 7.76 2dvxA1 GLY 129 H 0.11 0.33 0.05 -0.55 8.43 8.37 2dvxA1 GLY 129 HA2 0.23 -0.04 0.25 -0.51 4.01 3.95 2dvxA1 GLY 129 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.77 2dvxA1 PHE 130 H 0.01 0.02 0.06 -0.55 8.34 7.88 2dvxA1 PHE 130 HA -0.50 0.11 0.38 -0.75 4.62 3.85 2dvxA1 PHE 130 HB2 -0.72 -0.06 -0.14 -0.04 3.15 2.19 2dvxA1 PHE 130 HB3 -1.21 -0.08 -0.07 -0.04 3.06 1.66 2dvxA1 PHE 130 HD2 -0.16 0.07 -0.30 -0.04 7.28 6.86 2dvxA1 PHE 130 HE2 -0.00 -0.01 -0.18 -0.04 7.38 7.16 2dvxA1 PHE 130 HZ 0.01 -0.04 -0.06 -0.04 7.32 7.19 2dvxA1 SER 131 H -0.02 0.36 0.29 -0.55 8.46 8.55 2dvxA1 SER 131 HA 0.05 0.32 0.92 -0.75 4.49 5.03 2dvxA1 SER 131 HB2 0.17 -0.03 -0.06 -0.04 3.95 3.99 2dvxA1 SER 131 HB3 0.11 0.03 -0.09 -0.04 3.93 3.94 2dvxA1 GLN 132 H 0.07 0.45 0.20 -0.55 8.47 8.64 2dvxA1 GLN 132 HA 0.09 0.17 0.80 -0.75 4.36 4.66 2dvxA1 GLN 132 HB2 0.06 0.00 -0.06 -0.04 2.15 2.11 2dvxA1 GLN 132 HB3 0.06 -0.10 -0.01 -0.04 2.02 1.93 2dvxA1 GLN 132 HG2 0.18 0.01 -0.13 -0.04 2.40 2.42 2dvxA1 GLN 132 HG3 0.20 0.07 -0.19 -0.04 2.39 2.44 2dvxA1 GLN 132 HE21 0.06 -0.08 0.01 -0.04 6.97 6.92 2dvxA1 GLN 132 HE22 0.07 0.50 0.13 -0.04 7.69 8.35 2dvxA1 GLU 133 H 0.04 0.19 0.18 -0.55 8.60 8.46 2dvxA1 GLU 133 HA 0.03 0.30 0.86 -0.75 4.29 4.72 2dvxA1 GLU 133 HB2 0.05 0.05 -0.22 -0.04 2.09 1.93 2dvxA1 GLU 133 HB3 0.03 -0.04 0.03 -0.04 1.99 1.96 2dvxA1 GLU 133 HG2 0.02 0.03 0.21 -0.04 2.34 2.56 2dvxA1 GLU 133 HG3 0.02 0.25 0.14 -0.04 2.34 2.71 2dvxA1 GLY 134 H 0.01 0.48 0.24 -0.55 8.43 8.61 2dvxA1 GLY 134 HA2 0.01 0.03 0.37 -0.51 4.01 3.91 2dvxA1 GLY 134 HA3 0.01 0.04 0.53 -0.51 4.01 4.08 2dvxA1 ASP 135 H 0.01 0.17 0.28 -0.55 8.40 8.31 2dvxA1 ASP 135 HA 0.01 0.12 0.49 -0.75 4.63 4.49 2dvxA1 ASP 135 HB2 0.00 0.04 0.13 -0.04 2.71 2.85 2dvxA1 ASP 135 HB3 0.00 0.02 0.14 -0.04 2.70 2.82 2dvxA1 GLY 136 H 0.01 0.43 -0.52 -0.55 8.43 7.81 2dvxA1 GLY 136 HA2 0.03 -0.13 0.21 -0.51 4.01 3.61 2dvxA1 GLY 136 HA3 0.03 0.12 0.17 -0.51 4.01 3.81 2dvxA1 GLN 137 H 0.00 0.01 -0.37 -0.55 8.47 7.57 2dvxA1 GLN 137 HA 0.00 0.20 0.73 -0.75 4.36 4.54 2dvxA1 GLN 137 HB2 -0.00 -0.04 -0.01 -0.04 2.15 2.05 2dvxA1 GLN 137 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.09 2dvxA1 GLN 137 HG2 0.00 0.16 -0.15 -0.04 2.40 2.38 2dvxA1 GLN 137 HG3 0.00 -0.03 -0.01 -0.04 2.39 2.31 2dvxA1 GLN 137 HE21 0.02 -0.05 -0.06 -0.04 6.97 6.84 2dvxA1 GLN 137 HE22 0.01 0.27 -0.13 -0.04 7.69 7.81 2dvxA1 THR 138 H -0.01 0.06 -0.24 -0.55 8.28 7.54 2dvxA1 THR 138 HA -0.07 0.27 0.98 -0.75 4.39 4.81 2dvxA1 THR 138 HB -0.02 -0.07 0.06 -0.04 4.32 4.25 2dvxA1 THR 138 HG23 -0.03 0.04 -0.13 -0.04 1.22 1.05 2dvxA1 PRO 139 HA -0.47 0.18 0.47 -0.51 4.44 4.11 2dvxA1 PRO 139 HB2 -1.30 0.00 -0.04 -0.04 2.28 0.89 2dvxA1 PRO 139 HB3 -1.61 0.00 0.03 -0.04 2.02 0.40 2dvxA1 PRO 139 HG2 -0.10 0.01 0.14 -0.04 2.03 2.04 2dvxA1 PRO 139 HG3 -0.23 0.03 0.07 -0.04 2.03 1.86 2dvxA1 PRO 139 HD2 -0.12 0.09 0.22 -0.04 3.68 3.82 2dvxA1 PRO 139 HD3 -0.23 0.12 0.07 -0.04 3.65 3.56 2dvxA1 LEU 140 H -0.10 0.61 0.29 -0.55 8.37 8.63 2dvxA1 LEU 140 HA -0.06 0.10 0.84 -0.75 4.35 4.48 2dvxA1 LEU 140 HB2 0.06 -0.07 0.19 -0.04 1.64 1.77 2dvxA1 LEU 140 HB3 0.18 0.00 -0.01 -0.04 1.64 1.76 2dvxA1 LEU 140 HG 0.02 0.24 -0.01 -0.04 1.64 1.84 2dvxA1 LEU 140 HD13 0.10 -0.03 -0.13 -0.04 0.93 0.82 2dvxA1 LEU 140 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 2dvxA1 TYR 141 H 0.00 0.20 0.14 -0.55 8.29 8.08 2dvxA1 TYR 141 HA -0.61 0.14 0.70 -0.75 4.56 4.04 2dvxA1 TYR 141 HB2 -0.15 0.02 0.09 -0.04 3.06 2.98 2dvxA1 TYR 141 HB3 -0.31 -0.02 0.03 -0.04 2.98 2.64 2dvxA1 TYR 141 HD2 -1.02 0.03 -0.00 -0.04 7.15 6.12 2dvxA1 TYR 141 HE2 -0.17 0.05 -0.02 -0.04 6.85 6.66 2dvxA1 TYR 142 H 0.20 0.20 0.08 -0.55 8.29 8.22 2dvxA1 TYR 142 HA -0.21 0.14 0.43 -0.75 4.56 4.16 2dvxA1 TYR 142 HB2 0.43 0.04 0.02 -0.04 3.06 3.51 2dvxA1 TYR 142 HB3 0.24 0.05 0.10 -0.04 2.98 3.33 2dvxA1 TYR 142 HD2 -0.82 0.01 -0.13 -0.04 7.15 6.17 2dvxA1 TYR 142 HE2 -0.09 0.05 -0.17 -0.04 6.85 6.60 2dvxA1 ASP 143 H 0.25 0.02 -0.50 -0.55 8.40 7.63 2dvxA1 ASP 143 HA 0.15 0.18 0.58 -0.75 4.63 4.78 2dvxA1 ASP 143 HB2 0.04 0.07 0.01 -0.04 2.71 2.78 2dvxA1 ASP 143 HB3 0.09 -0.02 -0.28 -0.04 2.70 2.44 2dvxA1 LEU 144 H 0.31 0.22 -0.20 -0.55 8.37 8.15 2dvxA1 LEU 144 HA 0.14 0.13 0.42 -0.75 4.35 4.29 2dvxA1 LEU 144 HB2 0.43 0.03 0.06 -0.04 1.64 2.12 2dvxA1 LEU 144 HB3 0.16 -0.08 0.05 -0.04 1.64 1.73 2dvxA1 LEU 144 HG 0.19 0.01 0.11 -0.04 1.64 1.91 2dvxA1 LEU 144 HD13 0.17 -0.00 0.06 -0.04 0.93 1.12 2dvxA1 LEU 144 HD23 0.09 0.01 0.03 -0.04 0.89 0.98 2dvxA1 PRO 145 HA 0.11 0.13 0.39 -0.51 4.44 4.56 2dvxA1 PRO 145 HB2 0.04 -0.03 0.08 -0.04 2.28 2.32 2dvxA1 PRO 145 HB3 0.04 0.06 0.09 -0.04 2.02 2.18 2dvxA1 PRO 145 HG2 0.04 0.04 0.10 -0.04 2.03 2.17 2dvxA1 PRO 145 HG3 0.05 0.13 0.13 -0.04 2.03 2.30 2dvxA1 PRO 145 HD2 0.07 0.04 0.19 -0.04 3.68 3.95 2dvxA1 PRO 145 HD3 0.08 0.18 0.26 -0.04 3.65 4.12 2dvxA1 GLN 146 H 0.01 0.11 -0.22 -0.55 8.47 7.82 2dvxA1 GLN 146 HA -0.05 0.08 0.38 -0.75 4.36 4.02 2dvxA1 GLN 146 HB2 -0.23 -0.03 0.09 -0.04 2.15 1.95 2dvxA1 GLN 146 HB3 -0.11 -0.00 0.08 -0.04 2.02 1.95 2dvxA1 GLN 146 HG2 -0.68 0.07 -0.21 -0.04 2.40 1.54 2dvxA1 GLN 146 HG3 -0.47 0.01 -0.08 -0.04 2.39 1.80 2dvxA1 GLN 146 HE21 0.04 0.00 -0.01 -0.04 6.97 6.96 2dvxA1 GLN 146 HE22 -0.04 0.03 -0.04 -0.04 7.69 7.59 2dvxA1 TYR 147 H 0.18 0.52 -0.49 -0.55 8.29 7.96 2dvxA1 TYR 147 HA 0.06 0.07 0.80 -0.75 4.56 4.73 2dvxA1 TYR 147 HB2 0.32 0.29 -0.04 -0.04 3.06 3.58 2dvxA1 TYR 147 HB3 0.04 -0.05 0.10 -0.04 2.98 3.03 2dvxA1 TYR 147 HD2 -0.04 0.00 -0.04 -0.04 7.15 7.03 2dvxA1 TYR 147 HE2 0.00 0.03 -0.09 -0.04 6.85 6.75 2dvxA1 ARG 148 H 0.20 0.50 -0.15 -0.55 8.46 8.45 2dvxA1 ARG 148 HA 0.41 0.07 0.38 -0.75 4.34 4.44 2dvxA1 ARG 148 HB2 0.14 0.13 0.15 -0.04 1.90 2.27 2dvxA1 ARG 148 HB3 0.19 -0.03 -0.02 -0.04 1.80 1.90 2dvxA1 ARG 148 HG2 0.18 0.03 0.01 -0.04 1.67 1.84 2dvxA1 ARG 148 HG3 0.11 -0.01 0.02 -0.04 1.67 1.74 2dvxA1 ARG 148 HD2 0.24 -0.03 0.01 -0.04 3.22 3.40 2dvxA1 ARG 148 HD3 0.24 0.01 -0.08 -0.04 3.22 3.35 2dvxA1 PRO 149 HA 0.07 0.10 0.41 -0.51 4.44 4.50 2dvxA1 PRO 149 HB2 0.06 -0.01 -0.03 -0.04 2.28 2.26 2dvxA1 PRO 149 HB3 0.04 0.03 0.03 -0.04 2.02 2.08 2dvxA1 PRO 149 HG2 0.03 0.03 0.02 -0.04 2.03 2.07 2dvxA1 PRO 149 HG3 0.06 0.05 0.01 -0.04 2.03 2.11 2dvxA1 PRO 149 HD2 0.07 0.22 -0.22 -0.04 3.68 3.71 2dvxA1 PRO 149 HD3 0.09 0.17 0.06 -0.04 3.65 3.94 2dvxA1 PHE 150 H 0.17 0.18 -0.36 -0.55 8.34 7.77 2dvxA1 PHE 150 HA -0.09 0.01 0.37 -0.75 4.62 4.15 2dvxA1 PHE 150 HB2 -0.10 -0.05 0.07 -0.04 3.15 3.03 2dvxA1 PHE 150 HB3 -0.21 0.23 0.15 -0.04 3.06 3.18 2dvxA1 PHE 150 HD2 -0.82 0.02 -0.10 -0.04 7.28 6.34 2dvxA1 PHE 150 HE2 -0.85 0.03 -0.17 -0.04 7.38 6.36 2dvxA1 PHE 150 HZ -0.09 0.02 -0.14 -0.04 7.32 7.07 2dvxA1 TRP 151 H 0.07 0.55 -0.09 -0.55 7.97 7.95 2dvxA1 TRP 151 HA -0.46 0.01 0.40 -0.75 4.62 3.82 2dvxA1 TRP 151 HB2 -0.11 0.11 0.13 -0.04 3.23 3.32 2dvxA1 TRP 151 HB3 -0.27 0.01 -0.01 -0.04 3.23 2.91 2dvxA1 TRP 151 HD1 0.12 -0.02 -0.23 -0.04 7.22 7.04 2dvxA1 TRP 151 HE1 0.09 0.38 0.07 -0.04 10.20 10.71 2dvxA1 TRP 151 HE3 -0.27 -0.01 0.02 -0.04 7.59 7.28 2dvxA1 TRP 151 HZ2 -0.29 -0.09 -0.07 -0.04 7.44 6.94 2dvxA1 TRP 151 HZ3 -0.37 0.06 -0.06 -0.04 7.13 6.71 2dvxA1 TRP 151 HH2 -1.78 -0.01 -0.08 -0.04 7.19 5.27 2dvxA1 GLY 152 H -0.10 0.47 -0.30 -0.55 8.43 7.96 2dvxA1 GLY 152 HA2 -0.63 0.05 0.41 -0.51 4.01 3.33 2dvxA1 GLY 152 HA3 -0.11 0.04 0.30 -0.51 4.01 3.73 2dvxA1 GLU 153 H -0.17 0.42 -0.23 -0.55 8.60 8.07 2dvxA1 GLU 153 HA -0.07 0.03 0.51 -0.75 4.29 4.01 2dvxA1 GLU 153 HB2 -0.06 -0.01 0.10 -0.04 2.09 2.07 2dvxA1 GLU 153 HB3 -0.20 0.12 0.13 -0.04 1.99 2.01 2dvxA1 GLU 153 HG2 -0.03 -0.04 -0.01 -0.04 2.34 2.22 2dvxA1 GLU 153 HG3 -0.07 0.02 -0.11 -0.04 2.34 2.15 2dvxA1 VAL 154 H -0.36 0.43 -0.11 -0.55 8.24 7.65 2dvxA1 VAL 154 HA -0.15 0.02 0.38 -0.75 4.13 3.63 2dvxA1 VAL 154 HB -0.07 0.10 0.16 -0.04 2.12 2.26 2dvxA1 VAL 154 HG13 0.14 -0.00 -0.12 -0.04 0.97 0.95 2dvxA1 VAL 154 HG23 -0.91 0.02 -0.05 -0.04 0.95 -0.03 2dvxA1 GLU 155 H -0.09 0.50 -0.20 -0.55 8.60 8.27 2dvxA1 GLU 155 HA 0.03 0.08 0.34 -0.75 4.29 3.99 2dvxA1 GLU 155 HB2 -0.01 0.00 0.06 -0.04 2.09 2.10 2dvxA1 GLU 155 HB3 -0.02 0.09 0.10 -0.04 1.99 2.12 2dvxA1 GLU 155 HG2 0.06 0.05 -0.20 -0.04 2.34 2.21 2dvxA1 GLU 155 HG3 0.07 -0.01 -0.14 -0.04 2.34 2.22 2dvxA1 LYS 156 H -0.04 0.37 -0.22 -0.55 8.42 7.98 2dvxA1 LYS 156 HA 0.02 0.01 0.38 -0.75 4.32 3.98 2dvxA1 LYS 156 HB2 0.00 0.02 0.14 -0.04 1.87 1.99 2dvxA1 LYS 156 HB3 -0.02 0.03 0.17 -0.04 1.79 1.94 2dvxA1 LYS 156 HG2 0.01 0.04 -0.21 -0.04 1.46 1.26 2dvxA1 LYS 156 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 2dvxA1 LYS 156 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 2dvxA1 LYS 156 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 2dvxA1 LYS 156 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 2dvxA1 LYS 156 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.94 2dvxA1 LEU 157 H -0.02 0.57 -0.15 -0.55 8.37 8.23 2dvxA1 LEU 157 HA 0.02 -0.02 0.40 -0.75 4.35 3.99 2dvxA1 LEU 157 HB2 0.00 0.07 0.07 -0.04 1.64 1.74 2dvxA1 LEU 157 HB3 0.03 -0.01 -0.04 -0.04 1.64 1.57 2dvxA1 LEU 157 HG -0.02 0.06 0.04 -0.04 1.64 1.68 2dvxA1 LEU 157 HD13 -0.00 -0.04 -0.16 -0.04 0.93 0.68 2dvxA1 LEU 157 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2dvxA1 ASP 158 H 0.02 0.19 -0.57 -0.55 8.40 7.49 2dvxA1 ASP 158 HA 0.03 0.01 0.30 -0.75 4.63 4.22 2dvxA1 ASP 158 HB2 0.02 0.05 -0.15 -0.04 2.71 2.60 2dvxA1 ASP 158 HB3 0.03 0.12 0.06 -0.04 2.70 2.87 2dvxA1 VAL 159 H 0.06 0.24 0.02 -0.55 8.24 8.00 2dvxA1 VAL 159 HA 0.09 0.30 0.84 -0.75 4.13 4.60 2dvxA1 VAL 159 HB 0.20 0.09 -0.22 -0.04 2.12 2.15 2dvxA1 VAL 159 HG13 0.11 0.04 -0.29 -0.04 0.97 0.79 2dvxA1 VAL 159 HG23 0.11 -0.05 -0.15 -0.04 0.95 0.81 2dvxA1 PRO 160 HA 0.08 0.20 0.61 -0.51 4.44 4.82 2dvxA1 PRO 160 HB2 0.19 -0.10 -0.06 -0.04 2.28 2.27 2dvxA1 PRO 160 HB3 -0.07 0.01 -0.05 -0.04 2.02 1.88 2dvxA1 PRO 160 HG2 -0.74 -0.00 -0.04 -0.04 2.03 1.21 2dvxA1 PRO 160 HG3 -0.25 0.09 -0.00 -0.04 2.03 1.83 2dvxA1 PRO 160 HD2 0.31 0.30 0.34 -0.04 3.68 4.58 2dvxA1 PRO 160 HD3 0.01 0.27 0.25 -0.04 3.65 4.14 2dvxA1 PHE 161 H 0.21 0.69 0.39 -0.55 8.34 9.08 2dvxA1 PHE 161 HA 0.05 0.11 0.94 -0.75 4.62 4.96 2dvxA1 PHE 161 HB2 0.25 0.06 -0.01 -0.04 3.15 3.41 2dvxA1 PHE 161 HB3 0.26 -0.00 0.19 -0.04 3.06 3.46 2dvxA1 PHE 161 HD2 0.12 -0.01 -0.25 -0.04 7.28 7.10 2dvxA1 PHE 161 HE2 -0.03 -0.05 -0.13 -0.04 7.38 7.13 2dvxA1 PHE 161 HZ -0.30 -0.04 -0.10 -0.04 7.32 6.84 2dvxA1 TYR 162 H -0.33 0.87 0.35 -0.55 8.29 8.62 2dvxA1 TYR 162 HA -0.02 0.13 0.86 -0.75 4.56 4.78 2dvxA1 TYR 162 HB2 -0.64 0.09 0.06 -0.04 3.06 2.53 2dvxA1 TYR 162 HB3 -0.42 -0.15 0.26 -0.04 2.98 2.63 2dvxA1 TYR 162 HD2 -0.00 0.04 -0.38 -0.04 7.15 6.77 2dvxA1 TYR 162 HE2 0.09 -0.08 -0.23 -0.04 6.85 6.59 2dvxA1 LEU 163 H 0.17 0.55 0.30 -0.55 8.37 8.86 2dvxA1 LEU 163 HA 0.28 0.09 0.77 -0.75 4.35 4.74 2dvxA1 LEU 163 HB2 0.42 -0.00 0.07 -0.04 1.64 2.09 2dvxA1 LEU 163 HB3 0.24 0.03 0.23 -0.04 1.64 2.10 2dvxA1 LEU 163 HG 0.14 0.01 -0.10 -0.04 1.64 1.65 2dvxA1 LEU 163 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.97 2dvxA1 LEU 163 HD23 0.10 -0.02 -0.08 -0.04 0.89 0.86 2dvxA1 HIS 164 H 0.19 0.60 0.31 -0.55 8.41 8.96 2dvxA1 HIS 164 HA 0.17 0.03 0.59 -0.75 4.63 4.66 2dvxA1 HIS 164 HB2 -0.05 -0.02 -0.12 -0.04 3.26 3.04 2dvxA1 HIS 164 HB3 -0.10 -0.01 -0.21 -0.04 3.20 2.84 2dvxA1 HIS 164 HD2 -0.03 -0.05 -0.09 -0.04 6.97 6.75 2dvxA1 HIS 164 HE1 -0.48 -0.07 -0.10 -0.04 7.75 7.06 2dvxA1 PRO 165 HA -0.22 0.13 0.50 -0.51 4.44 4.34 2dvxA1 PRO 165 HB2 -1.52 -0.04 -0.12 -0.04 2.28 0.56 2dvxA1 PRO 165 HB3 -0.49 0.08 0.08 -0.04 2.02 1.65 2dvxA1 PRO 165 HG2 -0.47 -0.00 -0.08 -0.04 2.03 1.43 2dvxA1 PRO 165 HG3 -0.18 0.10 -0.06 -0.04 2.03 1.85 2dvxA1 PRO 165 HD2 -1.76 0.08 0.09 -0.04 3.68 2.05 2dvxA1 PRO 165 HD3 -0.35 0.09 0.17 -0.04 3.65 3.51 2dvxA1 ARG 166 H -0.29 0.44 0.20 -0.55 8.46 8.26 2dvxA1 ARG 166 HA -0.34 0.02 0.34 -0.75 4.34 3.60 2dvxA1 ARG 166 HB2 -0.23 -0.07 0.09 -0.04 1.90 1.65 2dvxA1 ARG 166 HB3 -0.25 0.20 -0.21 -0.04 1.80 1.49 2dvxA1 ARG 166 HG2 -0.33 -0.15 -0.22 -0.04 1.67 0.93 2dvxA1 ARG 166 HG3 -0.30 0.03 -0.49 -0.04 1.67 0.87 2dvxA1 ARG 166 HD2 -0.63 0.35 -0.02 -0.04 3.22 2.89 2dvxA1 ARG 166 HD3 -2.23 -0.18 -0.10 -0.04 3.22 0.67 2dvxA1 ASN 167 H 0.15 0.13 0.08 -0.55 8.53 8.34 2dvxA1 ASN 167 HA 0.25 0.08 0.67 -0.75 4.76 5.01 2dvxA1 ASN 167 HB2 0.19 -0.00 0.09 -0.04 2.88 3.11 2dvxA1 ASN 167 HB3 0.12 0.18 0.03 -0.04 2.79 3.08 2dvxA1 ASN 167 HD21 0.13 -0.01 -0.00 -0.04 7.03 7.11 2dvxA1 ASN 167 HD22 0.25 0.08 0.01 -0.04 7.74 8.03 2dvxA1 PRO 168 HA 0.50 0.08 0.45 -0.51 4.44 4.96 2dvxA1 PRO 168 HB2 0.18 0.10 -0.05 -0.04 2.28 2.46 2dvxA1 PRO 168 HB3 0.25 0.01 0.09 -0.04 2.02 2.33 2dvxA1 PRO 168 HG2 0.22 0.00 -0.11 -0.04 2.03 2.10 2dvxA1 PRO 168 HG3 0.34 0.05 0.05 -0.04 2.03 2.43 2dvxA1 PRO 168 HD2 0.13 -0.03 0.20 -0.04 3.68 3.94 2dvxA1 PRO 168 HD3 0.22 0.18 0.15 -0.04 3.65 4.16 2dvxA1 LEU 169 H 0.15 0.08 0.07 -0.55 8.37 8.13 2dvxA1 LEU 169 HA 0.13 0.19 0.45 -0.75 4.35 4.36 2dvxA1 LEU 169 HB2 0.01 -0.09 0.02 -0.04 1.64 1.54 2dvxA1 LEU 169 HB3 0.05 0.02 0.07 -0.04 1.64 1.74 2dvxA1 LEU 169 HG 0.05 -0.04 -0.01 -0.04 1.64 1.60 2dvxA1 LEU 169 HD13 -0.04 0.02 -0.18 -0.04 0.93 0.68 2dvxA1 LEU 169 HD23 0.21 0.04 -0.07 -0.04 0.89 1.03 2dvxA1 PRO 170 HA 0.04 0.09 0.33 -0.51 4.44 4.40 2dvxA1 PRO 170 HB2 0.01 -0.00 0.06 -0.04 2.28 2.31 2dvxA1 PRO 170 HB3 0.01 0.04 0.04 -0.04 2.02 2.07 2dvxA1 PRO 170 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 2dvxA1 PRO 170 HG3 0.02 0.08 0.07 -0.04 2.03 2.15 2dvxA1 PRO 170 HD2 0.04 0.10 0.18 -0.04 3.68 3.95 2dvxA1 PRO 170 HD3 0.06 0.21 0.21 -0.04 3.65 4.09 2dvxA1 GLN 171 H 0.02 0.17 -0.19 -0.55 8.47 7.92 2dvxA1 GLN 171 HA 0.00 0.08 0.42 -0.75 4.36 4.12 2dvxA1 GLN 171 HB2 -0.01 0.03 0.10 -0.04 2.15 2.24 2dvxA1 GLN 171 HB3 -0.00 0.00 0.09 -0.04 2.02 2.07 2dvxA1 GLN 171 HG2 -0.01 0.00 -0.18 -0.04 2.40 2.18 2dvxA1 GLN 171 HG3 -0.01 0.07 -0.03 -0.04 2.39 2.38 2dvxA1 GLN 171 HE21 0.00 -0.01 0.06 -0.04 6.97 6.98 2dvxA1 GLN 171 HE22 -0.01 0.13 0.08 -0.04 7.69 7.85 2dvxA1 ASP 172 H 0.03 0.44 -0.61 -0.55 8.40 7.72 2dvxA1 ASP 172 HA 0.01 0.16 0.81 -0.75 4.63 4.85 2dvxA1 ASP 172 HB2 0.04 0.01 0.07 -0.04 2.71 2.78 2dvxA1 ASP 172 HB3 0.02 -0.00 0.18 -0.04 2.70 2.86 2dvxA1 SER 173 H 0.04 0.42 -0.33 -0.55 8.46 8.04 2dvxA1 SER 173 HA 0.14 0.18 0.85 -0.75 4.49 4.90 2dvxA1 SER 173 HB2 0.10 0.08 0.00 -0.04 3.95 4.09 2dvxA1 SER 173 HB3 0.30 -0.09 0.08 -0.04 3.93 4.17 2dvxA1 ARG 174 H -0.01 0.21 -0.09 -0.55 8.46 8.02 2dvxA1 ARG 174 HA -0.01 0.07 0.36 -0.75 4.34 4.00 2dvxA1 ARG 174 HB2 -0.04 0.02 0.05 -0.04 1.90 1.89 2dvxA1 ARG 174 HB3 -0.03 0.03 0.04 -0.04 1.80 1.79 2dvxA1 ARG 174 HG2 -0.01 -0.00 0.05 -0.04 1.67 1.66 2dvxA1 ARG 174 HG3 -0.01 0.11 0.06 -0.04 1.67 1.79 2dvxA1 ARG 174 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.17 2dvxA1 ARG 174 HD3 -0.01 0.00 0.03 -0.04 3.22 3.20 2dvxA1 ILE 175 H -0.18 0.10 -0.38 -0.55 8.25 7.24 2dvxA1 ILE 175 HA -0.15 0.10 0.38 -0.75 4.18 3.75 2dvxA1 ILE 175 HB -0.22 -0.02 0.03 -0.04 1.89 1.64 2dvxA1 ILE 175 HG12 -0.30 0.03 0.01 -0.04 1.49 1.18 2dvxA1 ILE 175 HG13 -0.17 0.01 0.07 -0.04 1.21 1.07 2dvxA1 ILE 175 HG23 -0.91 0.00 -0.17 -0.04 0.93 -0.18 2dvxA1 ILE 175 HD13 -0.16 0.00 -0.02 -0.04 0.88 0.65 2dvxA1 TYR 176 H -0.11 0.47 -0.44 -0.55 8.29 7.66 2dvxA1 TYR 176 HA -0.05 0.19 0.72 -0.75 4.56 4.67 2dvxA1 TYR 176 HB2 -0.04 0.09 -0.01 -0.04 3.06 3.06 2dvxA1 TYR 176 HB3 -0.08 -0.01 0.05 -0.04 2.98 2.90 2dvxA1 TYR 176 HD2 -0.00 0.05 -0.03 -0.04 7.15 7.12 2dvxA1 TYR 176 HE2 0.13 0.04 -0.03 -0.04 6.85 6.95 2dvxA1 ASP 177 H 0.00 0.44 -0.29 -0.55 8.40 8.01 2dvxA1 ASP 177 HA -0.03 -0.06 0.39 -0.75 4.63 4.17 2dvxA1 ASP 177 HB2 -0.01 0.18 0.17 -0.04 2.71 3.01 2dvxA1 ASP 177 HB3 -0.02 -0.04 -0.01 -0.04 2.70 2.59 2dvxA1 GLY 178 H -0.14 0.09 0.18 -0.55 8.43 8.02 2dvxA1 GLY 178 HA2 -0.20 -0.03 0.37 -0.51 4.01 3.64 2dvxA1 GLY 178 HA3 -0.13 0.15 0.62 -0.51 4.01 4.14 2dvxA1 HIS 179 H -0.19 0.61 -0.34 -0.55 8.41 7.95 2dvxA1 HIS 179 HA -1.69 0.14 0.86 -0.75 4.63 3.19 2dvxA1 HIS 179 HB2 -0.14 0.11 0.05 -0.04 3.26 3.25 2dvxA1 HIS 179 HB3 -0.25 -0.12 0.13 -0.04 3.20 2.91 2dvxA1 HIS 179 HD2 -0.01 0.25 -0.26 -0.04 6.97 6.90 2dvxA1 HIS 179 HE1 0.23 -0.04 -0.03 -0.04 7.75 7.88 2dvxA1 PRO 180 HA -0.33 0.08 0.47 -0.51 4.44 4.15 2dvxA1 PRO 180 HB2 -0.25 0.07 0.02 -0.04 2.28 2.08 2dvxA1 PRO 180 HB3 -0.29 0.02 0.10 -0.04 2.02 1.81 2dvxA1 PRO 180 HG2 -0.54 0.03 0.02 -0.04 2.03 1.49 2dvxA1 PRO 180 HG3 -0.36 0.05 0.02 -0.04 2.03 1.71 2dvxA1 PRO 180 HD2 -1.87 0.27 -0.09 -0.04 3.68 1.95 2dvxA1 PRO 180 HD3 -0.62 0.03 -0.11 -0.04 3.65 2.91 2dvxA1 TRP 181 H -1.33 0.11 -0.41 -0.55 7.97 5.78 2dvxA1 TRP 181 HA -0.07 0.13 0.46 -0.75 4.62 4.38 2dvxA1 TRP 181 HB2 -0.02 0.03 0.06 -0.04 3.23 3.27 2dvxA1 TRP 181 HB3 -0.04 -0.01 0.06 -0.04 3.23 3.21 2dvxA1 TRP 181 HD1 0.07 0.05 -0.20 -0.04 7.22 7.09 2dvxA1 TRP 181 HE1 0.55 0.05 0.01 -0.04 10.20 10.76 2dvxA1 TRP 181 HE3 -0.05 -0.01 -0.00 -0.04 7.59 7.48 2dvxA1 TRP 181 HZ2 -0.37 0.06 0.11 -0.04 7.44 7.20 2dvxA1 TRP 181 HZ3 -0.07 -0.03 0.02 -0.04 7.13 7.02 2dvxA1 TRP 181 HH2 -0.13 -0.00 0.07 -0.04 7.19 7.09 2dvxA1 LEU 182 H -0.23 0.49 -0.36 -0.55 8.37 7.72 2dvxA1 LEU 182 HA 0.10 0.14 0.73 -0.75 4.35 4.57 2dvxA1 LEU 182 HB2 0.04 0.18 0.11 -0.04 1.64 1.92 2dvxA1 LEU 182 HB3 0.11 -0.09 0.07 -0.04 1.64 1.69 2dvxA1 LEU 182 HG 0.30 -0.06 -0.06 -0.04 1.64 1.78 2dvxA1 LEU 182 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.88 2dvxA1 LEU 182 HD23 0.15 0.02 -0.08 -0.04 0.89 0.94 2dvxA1 LEU 183 H -0.23 0.29 -0.18 -0.55 8.37 7.70 2dvxA1 LEU 183 HA -0.45 -0.01 0.59 -0.75 4.35 3.72 2dvxA1 LEU 183 HB2 -0.23 0.23 0.12 -0.04 1.64 1.72 2dvxA1 LEU 183 HB3 -0.20 -0.09 0.14 -0.04 1.64 1.45 2dvxA1 LEU 183 HG -0.27 0.01 0.06 -0.04 1.64 1.40 2dvxA1 LEU 183 HD13 -0.14 0.00 0.03 -0.04 0.93 0.79 2dvxA1 LEU 183 HD23 -0.30 -0.00 0.02 -0.04 0.89 0.56 2dvxA1 GLY 184 H -0.30 0.08 0.12 -0.55 8.43 7.78 2dvxA1 GLY 184 HA2 -1.67 0.05 0.27 -0.51 4.01 2.15 2dvxA1 GLY 184 HA3 -0.48 0.22 0.43 -0.51 4.01 3.67 2dvxA1 PRO 185 HA -0.22 0.01 0.33 -0.51 4.44 4.05 2dvxA1 PRO 185 HB2 -0.11 0.08 0.02 -0.04 2.28 2.23 2dvxA1 PRO 185 HB3 -0.12 0.00 0.08 -0.04 2.02 1.95 2dvxA1 PRO 185 HG2 -0.12 0.07 0.06 -0.04 2.03 2.00 2dvxA1 PRO 185 HG3 -0.09 0.09 0.08 -0.04 2.03 2.08 2dvxA1 PRO 185 HD2 -0.26 0.18 0.23 -0.04 3.68 3.79 2dvxA1 PRO 185 HD3 -0.59 0.11 0.15 -0.04 3.65 3.28 2dvxA1 THR 186 H -0.15 0.23 -0.41 -0.55 8.28 7.40 2dvxA1 THR 186 HA 0.02 0.04 0.42 -0.75 4.39 4.11 2dvxA1 THR 186 HB 0.02 0.07 0.01 -0.04 4.32 4.39 2dvxA1 THR 186 HG23 0.13 -0.02 -0.03 -0.04 1.22 1.26 2dvxA1 TRP 187 H -0.01 0.16 -0.28 -0.55 7.97 7.29 2dvxA1 TRP 187 HA -0.03 0.10 0.50 -0.75 4.62 4.44 2dvxA1 TRP 187 HB2 -0.00 0.13 -0.20 -0.04 3.23 3.12 2dvxA1 TRP 187 HB3 -0.02 0.10 0.05 -0.04 3.23 3.33 2dvxA1 TRP 187 HD1 0.25 -0.01 -0.25 -0.04 7.22 7.17 2dvxA1 TRP 187 HE1 0.10 -0.02 -0.06 -0.04 10.20 10.18 2dvxA1 TRP 187 HE3 -0.00 0.16 0.09 -0.04 7.59 7.79 2dvxA1 TRP 187 HZ2 0.02 -0.01 -0.03 -0.04 7.44 7.39 2dvxA1 TRP 187 HZ3 -0.03 -0.01 0.01 -0.04 7.13 7.07 2dvxA1 TRP 187 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.12 2dvxA1 ALA 188 H -0.04 0.65 0.25 -0.55 8.40 8.71 2dvxA1 ALA 188 HA 0.16 0.01 0.39 -0.75 4.34 4.15 2dvxA1 ALA 188 HB3 -0.37 -0.03 0.19 -0.04 1.41 1.15 2dvxA1 PHE 189 H -0.04 0.59 -0.23 -0.55 8.34 8.11 2dvxA1 PHE 189 HA -0.10 0.09 0.32 -0.75 4.62 4.18 2dvxA1 PHE 189 HB2 -0.23 0.11 -0.21 -0.04 3.15 2.78 2dvxA1 PHE 189 HB3 -0.29 0.01 -0.20 -0.04 3.06 2.54 2dvxA1 PHE 189 HD2 -0.22 0.06 -0.26 -0.04 7.28 6.81 2dvxA1 PHE 189 HE2 -0.24 0.00 -0.16 -0.04 7.38 6.94 2dvxA1 PHE 189 HZ -0.62 0.08 -0.12 -0.04 7.32 6.62 2dvxA1 ALA 190 H -0.17 0.30 -0.26 -0.55 8.40 7.73 2dvxA1 ALA 190 HA -0.12 0.00 0.43 -0.75 4.34 3.90 2dvxA1 ALA 190 HB3 -0.46 0.07 0.04 -0.04 1.41 1.02 2dvxA1 GLN 191 H -0.36 0.41 -0.03 -0.55 8.47 7.94 2dvxA1 GLN 191 HA -0.10 0.05 0.43 -0.75 4.36 3.97 2dvxA1 GLN 191 HB2 0.10 0.00 0.07 -0.04 2.15 2.28 2dvxA1 GLN 191 HB3 0.09 0.06 0.13 -0.04 2.02 2.26 2dvxA1 GLN 191 HG2 0.26 -0.02 -0.04 -0.04 2.40 2.57 2dvxA1 GLN 191 HG3 0.15 0.04 -0.36 -0.04 2.39 2.17 2dvxA1 GLN 191 HE21 0.05 -0.00 -0.03 -0.04 6.97 6.94 2dvxA1 GLN 191 HE22 0.08 0.01 -0.06 -0.04 7.69 7.68 2dvxA1 GLU 192 H 0.08 0.60 -0.09 -0.55 8.60 8.65 2dvxA1 GLU 192 HA 0.17 -0.02 0.39 -0.75 4.29 4.07 2dvxA1 GLU 192 HB2 0.20 -0.02 0.14 -0.04 2.09 2.37 2dvxA1 GLU 192 HB3 0.12 0.14 0.19 -0.04 1.99 2.40 2dvxA1 GLU 192 HG2 0.20 0.15 -0.15 -0.04 2.34 2.50 2dvxA1 GLU 192 HG3 0.24 -0.05 -0.24 -0.04 2.34 2.25 2dvxA1 THR 193 H 0.04 0.49 -0.20 -0.55 8.28 8.06 2dvxA1 THR 193 HA 0.18 0.00 0.48 -0.75 4.39 4.29 2dvxA1 THR 193 HB 0.03 0.06 0.09 -0.04 4.32 4.45 2dvxA1 THR 193 HG23 0.10 -0.02 -0.12 -0.04 1.22 1.14 2dvxA1 ALA 194 H -0.00 0.78 0.04 -0.55 8.40 8.67 2dvxA1 ALA 194 HA -0.00 0.03 0.42 -0.75 4.34 4.03 2dvxA1 ALA 194 HB3 -0.08 0.05 0.12 -0.04 1.41 1.46 2dvxA1 VAL 195 H 0.03 0.60 -0.11 -0.55 8.24 8.20 2dvxA1 VAL 195 HA -0.04 0.02 0.44 -0.75 4.13 3.80 2dvxA1 VAL 195 HB 0.01 0.10 0.09 -0.04 2.12 2.28 2dvxA1 VAL 195 HG13 -0.11 -0.02 -0.07 -0.04 0.97 0.73 2dvxA1 VAL 195 HG23 -0.01 0.04 0.05 -0.04 0.95 0.98 2dvxA1 HIS 196 H 0.21 0.48 -0.20 -0.55 8.41 8.35 2dvxA1 HIS 196 HA 0.04 -0.06 0.39 -0.75 4.63 4.25 2dvxA1 HIS 196 HB2 0.29 0.17 0.18 -0.04 3.26 3.86 2dvxA1 HIS 196 HB3 0.22 0.15 0.11 -0.04 3.20 3.63 2dvxA1 HIS 196 HD2 0.23 -0.03 0.03 -0.04 6.97 7.15 2dvxA1 HIS 196 HE1 -0.49 0.13 -0.25 -0.04 7.75 7.09 2dvxA1 ALA 197 H 0.19 0.59 -0.27 -0.55 8.40 8.37 2dvxA1 ALA 197 HA 0.32 -0.00 0.36 -0.75 4.34 4.26 2dvxA1 ALA 197 HB3 0.14 0.06 0.07 -0.04 1.41 1.63 2dvxA1 LEU 198 H 0.04 0.53 -0.13 -0.55 8.37 8.26 2dvxA1 LEU 198 HA 0.11 -0.01 0.43 -0.75 4.35 4.12 2dvxA1 LEU 198 HB2 -0.07 0.10 0.17 -0.04 1.64 1.79 2dvxA1 LEU 198 HB3 -0.16 -0.07 0.03 -0.04 1.64 1.40 2dvxA1 LEU 198 HG -0.16 0.25 0.06 -0.04 1.64 1.75 2dvxA1 LEU 198 HD13 -0.26 -0.02 -0.06 -0.04 0.93 0.54 2dvxA1 LEU 198 HD23 -0.48 -0.02 -0.02 -0.04 0.89 0.33 2dvxA1 ARG 199 H 0.07 0.63 -0.21 -0.55 8.46 8.40 2dvxA1 ARG 199 HA 0.03 0.00 0.41 -0.75 4.34 4.03 2dvxA1 ARG 199 HB2 0.06 0.16 0.16 -0.04 1.90 2.23 2dvxA1 ARG 199 HB3 -0.01 -0.11 -0.02 -0.04 1.80 1.62 2dvxA1 ARG 199 HG2 -0.11 -0.04 0.01 -0.04 1.67 1.49 2dvxA1 ARG 199 HG3 -0.12 0.23 0.02 -0.04 1.67 1.75 2dvxA1 ARG 199 HD2 -0.55 -0.01 -0.06 -0.04 3.22 2.56 2dvxA1 ARG 199 HD3 -0.69 -0.03 -0.05 -0.04 3.22 2.41 2dvxA1 LEU 200 H 0.18 0.50 -0.22 -0.55 8.37 8.29 2dvxA1 LEU 200 HA -0.06 -0.03 0.34 -0.75 4.35 3.85 2dvxA1 LEU 200 HB2 0.32 0.19 0.10 -0.04 1.64 2.22 2dvxA1 LEU 200 HB3 -0.21 -0.03 -0.05 -0.04 1.64 1.31 2dvxA1 LEU 200 HG 0.28 0.26 0.03 -0.04 1.64 2.17 2dvxA1 LEU 200 HD13 0.05 -0.00 -0.07 -0.04 0.93 0.87 2dvxA1 LEU 200 HD23 0.17 -0.05 -0.20 -0.04 0.89 0.77 2dvxA1 MET 201 H 0.22 0.50 -0.16 -0.55 8.47 8.48 2dvxA1 MET 201 HA 0.11 -0.03 0.35 -0.75 4.52 4.20 2dvxA1 MET 201 HB2 0.29 0.09 0.17 -0.04 2.15 2.66 2dvxA1 MET 201 HB3 0.12 -0.07 -0.03 -0.04 2.03 2.01 2dvxA1 MET 201 HG2 0.35 -0.03 -0.07 -0.04 2.63 2.84 2dvxA1 MET 201 HG3 0.32 0.22 0.01 -0.04 2.56 3.07 2dvxA1 MET 201 HE3 -0.52 0.02 -0.24 -0.04 2.10 1.32 2dvxA1 ALA 202 H 0.02 0.75 -0.02 -0.55 8.40 8.60 2dvxA1 ALA 202 HA -0.76 0.01 0.35 -0.75 4.34 3.19 2dvxA1 ALA 202 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.45 2dvxA1 SER 203 H -0.12 0.47 -0.37 -0.55 8.46 7.90 2dvxA1 SER 203 HA -0.05 0.03 0.40 -0.75 4.49 4.12 2dvxA1 SER 203 HB2 -0.05 0.02 0.14 -0.04 3.95 4.03 2dvxA1 SER 203 HB3 -0.05 0.10 0.15 -0.04 3.93 4.09 2dvxA1 GLY 204 H -0.29 0.45 -0.37 -0.55 8.43 7.68 2dvxA1 GLY 204 HA2 -0.22 -0.05 0.29 -0.51 4.01 3.52 2dvxA1 GLY 204 HA3 -0.12 0.22 0.56 -0.51 4.01 4.16 2dvxA1 LEU 205 H -0.38 0.27 -0.16 -0.55 8.37 7.55 2dvxA1 LEU 205 HA -0.29 0.06 0.28 -0.75 4.35 3.65 2dvxA1 LEU 205 HB2 -0.52 0.03 0.07 -0.04 1.64 1.17 2dvxA1 LEU 205 HB3 -1.11 0.10 0.05 -0.04 1.64 0.63 2dvxA1 LEU 205 HG -1.10 0.05 -0.31 -0.04 1.64 0.24 2dvxA1 LEU 205 HD13 -0.32 -0.01 -0.00 -0.04 0.93 0.55 2dvxA1 LEU 205 HD23 -1.76 0.00 -0.09 -0.04 0.89 -0.99 2dvxA1 PHE 206 H -0.61 0.12 -0.29 -0.55 8.34 7.00 2dvxA1 PHE 206 HA -0.10 0.27 0.31 -0.75 4.62 4.34 2dvxA1 PHE 206 HB2 -0.33 -0.07 -0.06 -0.04 3.15 2.65 2dvxA1 PHE 206 HB3 0.05 0.13 0.02 -0.04 3.06 3.22 2dvxA1 PHE 206 HD2 -0.26 0.07 -0.08 -0.04 7.28 6.97 2dvxA1 PHE 206 HE2 -0.17 -0.03 -0.23 -0.04 7.38 6.91 2dvxA1 PHE 206 HZ -0.31 -0.03 -0.14 -0.04 7.32 6.80 2dvxA1 ASP 207 H -0.13 0.39 -0.44 -0.55 8.40 7.68 2dvxA1 ASP 207 HA 0.10 0.10 0.58 -0.75 4.63 4.66 2dvxA1 ASP 207 HB2 -0.05 0.18 0.15 -0.04 2.71 2.95 2dvxA1 ASP 207 HB3 0.01 0.00 0.02 -0.04 2.70 2.70 2dvxA1 GLU 208 H -0.14 0.30 -0.07 -0.55 8.60 8.13 2dvxA1 GLU 208 HA -0.19 0.05 0.47 -0.75 4.29 3.87 2dvxA1 GLU 208 HB2 -0.27 0.10 0.10 -0.04 2.09 1.98 2dvxA1 GLU 208 HB3 -0.47 -0.05 0.01 -0.04 1.99 1.43 2dvxA1 GLU 208 HG2 -0.12 -0.04 0.00 -0.04 2.34 2.14 2dvxA1 GLU 208 HG3 -0.12 0.01 0.01 -0.04 2.34 2.21 2dvxA1 HIS 209 H -0.10 0.41 -0.18 -0.55 8.41 7.99 2dvxA1 HIS 209 HA 0.01 0.16 0.75 -0.75 4.63 4.79 2dvxA1 HIS 209 HB2 -0.11 0.05 0.11 -0.04 3.26 3.27 2dvxA1 HIS 209 HB3 0.01 -0.04 0.07 -0.04 3.20 3.20 2dvxA1 HIS 209 HD2 -0.05 -0.01 -0.09 -0.04 6.97 6.77 2dvxA1 HIS 209 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.68 2dvxA1 PRO 210 HA 0.17 0.13 0.49 -0.51 4.44 4.72 2dvxA1 PRO 210 HB2 0.07 -0.02 0.02 -0.04 2.28 2.31 2dvxA1 PRO 210 HB3 0.09 0.10 0.12 -0.04 2.02 2.29 2dvxA1 PRO 210 HG2 0.05 -0.02 -0.03 -0.04 2.03 1.99 2dvxA1 PRO 210 HG3 0.03 0.01 -0.01 -0.04 2.03 2.03 2dvxA1 PRO 210 HD2 0.03 0.12 -0.10 -0.04 3.68 3.70 2dvxA1 PRO 210 HD3 0.00 0.31 -0.53 -0.04 3.65 3.40 2dvxA1 ARG 211 H 0.10 0.03 -0.39 -0.55 8.46 7.64 2dvxA1 ARG 211 HA 0.05 0.22 0.66 -0.75 4.34 4.51 2dvxA1 ARG 211 HB2 0.07 -0.03 -0.01 -0.04 1.90 1.88 2dvxA1 ARG 211 HB3 0.04 0.06 0.10 -0.04 1.80 1.97 2dvxA1 ARG 211 HG2 0.04 0.04 -0.07 -0.04 1.67 1.64 2dvxA1 ARG 211 HG3 0.05 -0.08 -0.08 -0.04 1.67 1.52 2dvxA1 ARG 211 HD2 0.03 0.05 -0.00 -0.04 3.22 3.26 2dvxA1 ARG 211 HD3 0.03 -0.06 -0.02 -0.04 3.22 3.13 2dvxA1 LEU 212 H 0.13 0.24 -0.32 -0.55 8.37 7.87 2dvxA1 LEU 212 HA 0.07 0.04 0.37 -0.75 4.35 4.07 2dvxA1 LEU 212 HB2 0.26 0.06 0.04 -0.04 1.64 1.95 2dvxA1 LEU 212 HB3 0.09 -0.06 -0.11 -0.04 1.64 1.52 2dvxA1 LEU 212 HG 0.10 -0.02 0.02 -0.04 1.64 1.70 2dvxA1 LEU 212 HD13 -0.29 -0.03 -0.06 -0.04 0.93 0.51 2dvxA1 LEU 212 HD23 0.15 0.03 -0.06 -0.04 0.89 0.97 2dvxA1 ASN 213 H 0.05 0.15 0.09 -0.55 8.53 8.27 2dvxA1 ASN 213 HA -0.04 0.35 0.90 -0.75 4.76 5.21 2dvxA1 ASN 213 HB2 -0.02 -0.06 0.07 -0.04 2.88 2.82 2dvxA1 ASN 213 HB3 -0.06 -0.05 -0.07 -0.04 2.79 2.57 2dvxA1 ASN 213 HD21 0.00 -0.00 -0.07 -0.04 7.03 6.92 2dvxA1 ASN 213 HD22 -0.02 -0.04 -0.11 -0.04 7.74 7.53 2dvxA1 ILE 214 H -0.34 0.90 0.34 -0.55 8.25 8.59 2dvxA1 ILE 214 HA 0.00 0.21 1.05 -0.75 4.18 4.69 2dvxA1 ILE 214 HB -1.63 -0.00 0.07 -0.04 1.89 0.29 2dvxA1 ILE 214 HG12 -0.46 0.14 -0.15 -0.04 1.49 0.97 2dvxA1 ILE 214 HG13 -0.35 -0.09 -0.09 -0.04 1.21 0.64 2dvxA1 ILE 214 HG23 -0.01 -0.02 -0.01 -0.04 0.93 0.86 2dvxA1 ILE 214 HD13 -0.07 0.00 -0.16 -0.04 0.88 0.61 2dvxA1 ILE 215 H -0.04 0.58 0.41 -0.55 8.25 8.66 2dvxA1 ILE 215 HA -0.07 0.33 1.09 -0.75 4.18 4.78 2dvxA1 ILE 215 HB -0.53 -0.11 -0.02 -0.04 1.89 1.19 2dvxA1 ILE 215 HG12 -0.11 0.08 -0.27 -0.04 1.49 1.16 2dvxA1 ILE 215 HG13 -0.07 -0.01 -0.43 -0.04 1.21 0.66 2dvxA1 ILE 215 HG23 -0.46 -0.02 -0.29 -0.04 0.93 0.12 2dvxA1 ILE 215 HD13 0.16 0.00 -0.21 -0.04 0.88 0.79 2dvxA1 LEU 216 H -0.06 0.70 0.43 -0.55 8.37 8.89 2dvxA1 LEU 216 HA -0.05 0.25 0.96 -0.75 4.35 4.76 2dvxA1 LEU 216 HB2 0.15 -0.03 0.14 -0.04 1.64 1.86 2dvxA1 LEU 216 HB3 0.12 -0.01 0.02 -0.04 1.64 1.72 2dvxA1 LEU 216 HG 0.44 0.02 -0.23 -0.04 1.64 1.83 2dvxA1 LEU 216 HD13 0.25 -0.01 -0.09 -0.04 0.93 1.04 2dvxA1 LEU 216 HD23 0.23 0.03 0.00 -0.04 0.89 1.11 2dvxA1 GLY 217 H 0.09 0.23 0.09 -0.55 8.43 8.29 2dvxA1 GLY 217 HA2 -0.04 0.03 0.76 -0.51 4.01 4.25 2dvxA1 GLY 217 HA3 -0.21 0.05 0.31 -0.51 4.01 3.65 2dvxA1 HIS 218 H -0.46 0.10 0.05 -0.55 8.41 7.55 2dvxA1 HIS 218 HA -0.04 0.40 0.22 -0.75 4.63 4.46 2dvxA1 HIS 218 HB2 -0.03 -0.03 -0.06 -0.04 3.26 3.09 2dvxA1 HIS 218 HB3 -0.06 0.08 0.06 -0.04 3.20 3.23 2dvxA1 HIS 218 HD2 -0.04 0.14 -0.22 -0.04 6.97 6.80 2dvxA1 HIS 218 HE1 -0.33 0.03 -0.07 -0.04 7.75 7.34 2dvxA1 MET 219 H 0.03 0.57 -0.09 -0.55 8.47 8.42 2dvxA1 MET 219 HA 0.09 0.10 0.19 -0.75 4.52 4.15 2dvxA1 MET 219 HB2 0.05 0.09 -0.16 -0.04 2.15 2.08 2dvxA1 MET 219 HB3 0.10 -0.04 0.13 -0.04 2.03 2.18 2dvxA1 MET 219 HG2 0.05 -0.01 -0.08 -0.04 2.63 2.55 2dvxA1 MET 219 HG3 0.08 -0.04 -0.07 -0.04 2.56 2.49 2dvxA1 MET 219 HE3 0.19 -0.02 -0.14 -0.04 2.10 2.09 2dvxA1 GLY 220 H 0.09 0.32 -0.34 -0.55 8.43 7.95 2dvxA1 GLY 220 HA2 0.17 0.07 0.23 -0.51 4.01 3.96 2dvxA1 GLY 220 HA3 0.18 0.09 0.51 -0.51 4.01 4.28 2dvxA1 GLU 221 H 0.07 0.38 -0.32 -0.55 8.60 8.18 2dvxA1 GLU 221 HA -0.04 0.07 0.27 -0.75 4.29 3.84 2dvxA1 GLU 221 HB2 -0.01 0.09 -0.07 -0.04 2.09 2.06 2dvxA1 GLU 221 HB3 -0.06 0.03 0.24 -0.04 1.99 2.16 2dvxA1 GLU 221 HG2 0.09 -0.03 -0.28 -0.04 2.34 2.08 2dvxA1 GLU 221 HG3 0.07 -0.00 -0.16 -0.04 2.34 2.20 2dvxA1 GLY 222 H -0.02 0.22 -0.45 -0.55 8.43 7.64 2dvxA1 GLY 222 HA2 -0.04 -0.02 0.25 -0.51 4.01 3.68 2dvxA1 GLY 222 HA3 -0.11 0.14 0.54 -0.51 4.01 4.06 2dvxA1 LEU 223 H -0.07 0.60 -0.35 -0.55 8.37 8.00 2dvxA1 LEU 223 HA -0.16 -0.01 0.25 -0.75 4.35 3.67 2dvxA1 LEU 223 HB2 -0.31 0.12 0.13 -0.04 1.64 1.53 2dvxA1 LEU 223 HB3 -0.78 -0.07 -0.06 -0.04 1.64 0.68 2dvxA1 LEU 223 HG -0.15 0.11 0.02 -0.04 1.64 1.58 2dvxA1 LEU 223 HD13 -0.27 0.00 -0.01 -0.04 0.93 0.61 2dvxA1 LEU 223 HD23 -0.26 -0.02 -0.05 -0.04 0.89 0.51 2dvxA1 PRO 224 HA 0.04 0.06 0.34 -0.51 4.44 4.37 2dvxA1 PRO 224 HB2 0.15 -0.01 -0.05 -0.04 2.28 2.33 2dvxA1 PRO 224 HB3 0.19 0.03 -0.02 -0.04 2.02 2.18 2dvxA1 PRO 224 HG2 0.20 0.13 -0.01 -0.04 2.03 2.31 2dvxA1 PRO 224 HG3 0.42 0.07 -0.01 -0.04 2.03 2.46 2dvxA1 PRO 224 HD2 0.07 0.06 -0.14 -0.04 3.68 3.64 2dvxA1 PRO 224 HD3 0.06 0.13 0.11 -0.04 3.65 3.91 2dvxA1 TYR 225 H 0.18 0.22 -0.29 -0.55 8.29 7.85 2dvxA1 TYR 225 HA 0.05 0.06 0.35 -0.75 4.56 4.26 2dvxA1 TYR 225 HB2 0.04 -0.04 0.06 -0.04 3.06 3.08 2dvxA1 TYR 225 HB3 0.03 0.14 0.05 -0.04 2.98 3.16 2dvxA1 TYR 225 HD2 0.05 0.01 -0.11 -0.04 7.15 7.06 2dvxA1 TYR 225 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.81 2dvxA1 MET 226 H 0.10 0.37 -0.21 -0.55 8.47 8.19 2dvxA1 MET 226 HA 0.07 0.14 0.88 -0.75 4.52 4.85 2dvxA1 MET 226 HB2 0.03 0.11 0.00 -0.04 2.15 2.25 2dvxA1 MET 226 HB3 0.06 -0.08 0.10 -0.04 2.03 2.07 2dvxA1 MET 226 HG2 0.31 0.01 -0.12 -0.04 2.63 2.78 2dvxA1 MET 226 HG3 0.15 0.01 -0.04 -0.04 2.56 2.64 2dvxA1 MET 226 HE3 0.13 -0.01 -0.02 -0.04 2.10 2.16 2dvxA1 MET 227 H 0.00 0.43 -0.21 -0.55 8.47 8.15 2dvxA1 MET 227 HA -0.10 -0.01 0.30 -0.75 4.52 3.96 2dvxA1 MET 227 HB2 -0.16 0.12 -0.00 -0.04 2.15 2.07 2dvxA1 MET 227 HB3 0.05 0.07 0.06 -0.04 2.03 2.17 2dvxA1 MET 227 HG2 0.04 0.08 -0.09 -0.04 2.63 2.62 2dvxA1 MET 227 HG3 0.06 -0.06 -0.17 -0.04 2.56 2.35 2dvxA1 MET 227 HE3 -0.76 0.02 -0.14 -0.04 2.10 1.19 2dvxA1 TRP 228 H 0.23 0.23 -0.21 -0.55 7.97 7.67 2dvxA1 TRP 228 HA 0.10 0.06 0.40 -0.75 4.62 4.43 2dvxA1 TRP 228 HB2 -0.07 0.07 0.08 -0.04 3.23 3.27 2dvxA1 TRP 228 HB3 -0.06 -0.01 0.06 -0.04 3.23 3.18 2dvxA1 TRP 228 HD1 -0.34 0.03 0.01 -0.04 7.22 6.89 2dvxA1 TRP 228 HE1 -0.50 0.02 -0.01 -0.04 10.20 9.67 2dvxA1 TRP 228 HE3 -0.01 -0.02 -0.22 -0.04 7.59 7.29 2dvxA1 TRP 228 HZ2 -0.03 0.01 -0.03 -0.04 7.44 7.36 2dvxA1 TRP 228 HZ3 0.02 -0.02 -0.10 -0.04 7.13 6.99 2dvxA1 TRP 228 HH2 0.04 -0.02 -0.06 -0.04 7.19 7.11 2dvxA1 ARG 229 H 0.34 0.17 -0.21 -0.55 8.46 8.21 2dvxA1 ARG 229 HA -0.08 -0.01 0.32 -0.75 4.34 3.83 2dvxA1 ARG 229 HB2 0.34 -0.03 0.09 -0.04 1.90 2.26 2dvxA1 ARG 229 HB3 0.13 0.16 0.12 -0.04 1.80 2.17 2dvxA1 ARG 229 HG2 0.05 0.04 -0.18 -0.04 1.67 1.55 2dvxA1 ARG 229 HG3 0.13 -0.07 0.03 -0.04 1.67 1.71 2dvxA1 ARG 229 HD2 0.17 -0.02 0.01 -0.04 3.22 3.33 2dvxA1 ARG 229 HD3 0.12 0.03 0.00 -0.04 3.22 3.33 2dvxA1 ILE 230 H -0.02 0.50 -0.18 -0.55 8.25 7.99 2dvxA1 ILE 230 HA -0.12 -0.00 0.32 -0.75 4.18 3.63 2dvxA1 ILE 230 HB -0.14 0.14 0.12 -0.04 1.89 1.97 2dvxA1 ILE 230 HG12 -0.20 -0.04 -0.01 -0.04 1.49 1.20 2dvxA1 ILE 230 HG13 -0.10 0.23 -0.06 -0.04 1.21 1.24 2dvxA1 ILE 230 HG23 -0.55 -0.03 -0.09 -0.04 0.93 0.23 2dvxA1 ILE 230 HD13 -0.27 -0.02 -0.11 -0.04 0.88 0.44 2dvxA1 ASP 231 H -0.10 0.32 -0.25 -0.55 8.40 7.82 2dvxA1 ASP 231 HA -0.00 0.14 0.86 -0.75 4.63 4.88 2dvxA1 ASP 231 HB2 -0.19 0.10 0.17 -0.04 2.71 2.75 2dvxA1 ASP 231 HB3 -0.47 0.03 0.01 -0.04 2.70 2.23 2dvxA1 HIS 232 H -0.44 0.59 0.15 -0.55 8.41 8.17 2dvxA1 HIS 232 HA -0.37 0.26 0.76 -0.75 4.63 4.52 2dvxA1 HIS 232 HB2 -2.81 0.00 -0.01 -0.04 3.26 0.40 2dvxA1 HIS 232 HB3 -0.93 -0.09 0.12 -0.04 3.20 2.26 2dvxA1 HIS 232 HD2 -0.12 -0.00 -0.01 -0.04 6.97 6.79 2dvxA1 HIS 232 HE1 -0.12 -0.05 0.01 -0.04 7.75 7.55 2dvxA1 ARG 233 H -0.21 0.45 -0.17 -0.55 8.46 7.97 2dvxA1 ARG 233 HA 0.00 -0.10 0.43 -0.75 4.34 3.91 2dvxA1 ARG 233 HB2 0.03 -0.11 0.07 -0.04 1.90 1.84 2dvxA1 ARG 233 HB3 -0.02 0.15 0.12 -0.04 1.80 2.01 2dvxA1 ARG 233 HG2 -0.03 -0.01 -0.28 -0.04 1.67 1.31 2dvxA1 ARG 233 HG3 -0.01 -0.07 -0.05 -0.04 1.67 1.50 2dvxA1 ARG 233 HD2 -0.07 0.21 -0.08 -0.04 3.22 3.24 2dvxA1 ARG 233 HD3 -0.11 -0.05 -0.22 -0.04 3.22 2.80 2dvxA1 ASN 234 H 0.12 0.04 0.19 -0.55 8.53 8.34 2dvxA1 ASN 234 HA 0.28 -0.07 0.37 -0.75 4.76 4.59 2dvxA1 ASN 234 HB2 -0.07 0.24 0.07 -0.04 2.88 3.08 2dvxA1 ASN 234 HB3 -0.01 -0.06 0.16 -0.04 2.79 2.84 2dvxA1 ASN 234 HD21 0.03 -0.03 -0.08 -0.04 7.03 6.91 2dvxA1 ASN 234 HD22 -0.02 0.12 -0.15 -0.04 7.74 7.65 2dvxA1 ALA 235 H 0.14 0.11 -0.07 -0.55 8.40 8.03 2dvxA1 ALA 235 HA -0.04 0.23 0.26 -0.75 4.34 4.04 2dvxA1 ALA 235 HB3 0.12 0.02 0.07 -0.04 1.41 1.59 2dvxA1 TRP 236 H 0.45 -0.03 -0.38 -0.55 7.97 7.47 2dvxA1 TRP 236 HA 0.02 0.07 0.32 -0.75 4.62 4.28 2dvxA1 TRP 236 HB2 0.02 -0.00 0.07 -0.04 3.23 3.27 2dvxA1 TRP 236 HB3 0.03 -0.05 0.05 -0.04 3.23 3.22 2dvxA1 TRP 236 HD1 0.03 -0.12 -0.05 -0.04 7.22 7.03 2dvxA1 TRP 236 HE1 0.01 -0.02 -0.00 -0.04 10.20 10.15 2dvxA1 TRP 236 HE3 0.01 0.00 -0.08 -0.04 7.59 7.48 2dvxA1 TRP 236 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.37 2dvxA1 TRP 236 HZ3 0.00 -0.01 -0.03 -0.04 7.13 7.05 2dvxA1 TRP 236 HH2 0.00 -0.01 -0.03 -0.04 7.19 7.11 2dvxA1 VAL 237 H -0.57 0.46 -0.37 -0.55 8.24 7.21 2dvxA1 VAL 237 HA -0.68 -0.01 0.58 -0.75 4.13 3.27 2dvxA1 VAL 237 HB -0.42 0.20 0.21 -0.04 2.12 2.07 2dvxA1 VAL 237 HG13 -0.33 -0.03 -0.10 -0.04 0.97 0.47 2dvxA1 VAL 237 HG23 -1.20 -0.05 0.01 -0.04 0.95 -0.32 2dvxA1 LYS 238 H -0.16 0.15 0.12 -0.55 8.42 7.97 2dvxA1 LYS 238 HA -0.10 0.20 0.61 -0.75 4.32 4.28 2dvxA1 LYS 238 HB2 -0.05 -0.06 0.23 -0.04 1.87 1.96 2dvxA1 LYS 238 HB3 -0.04 -0.02 0.12 -0.04 1.79 1.80 2dvxA1 LYS 238 HG2 -0.00 0.17 0.06 -0.04 1.46 1.64 2dvxA1 LYS 238 HG3 0.01 -0.09 0.04 -0.04 1.46 1.39 2dvxA1 LYS 238 HD2 -0.00 -0.07 -0.04 -0.04 1.69 1.54 2dvxA1 LYS 238 HD3 -0.03 0.19 -0.30 -0.04 1.68 1.50 2dvxA1 LYS 238 HE2 0.09 0.01 -0.01 -0.04 2.99 3.04 2dvxA1 LYS 238 HE3 0.06 -0.11 -0.02 -0.04 2.99 2.88 2dvxA1 LEU 239 H -0.14 0.59 -0.05 -0.55 8.37 8.22 2dvxA1 LEU 239 HA -0.09 0.11 0.72 -0.75 4.35 4.34 2dvxA1 LEU 239 HB2 -0.15 -0.03 -0.08 -0.04 1.64 1.34 2dvxA1 LEU 239 HB3 -0.11 0.09 -0.01 -0.04 1.64 1.56 2dvxA1 LEU 239 HG -0.13 -0.09 -0.49 -0.04 1.64 0.89 2dvxA1 LEU 239 HD13 -0.11 -0.02 -0.07 -0.04 0.93 0.69 2dvxA1 LEU 239 HD23 -0.07 0.03 0.09 -0.04 0.89 0.89 2dvxA1 PRO 240 HA -0.14 0.08 0.48 -0.51 4.44 4.34 2dvxA1 PRO 240 HB2 -0.14 0.19 0.04 -0.04 2.28 2.33 2dvxA1 PRO 240 HB3 -0.10 -0.04 0.11 -0.04 2.02 1.95 2dvxA1 PRO 240 HG2 -0.10 0.05 0.04 -0.04 2.03 1.98 2dvxA1 PRO 240 HG3 -0.08 -0.01 0.07 -0.04 2.03 1.97 2dvxA1 PRO 240 HD2 -0.09 0.04 0.21 -0.04 3.68 3.80 2dvxA1 PRO 240 HD3 -0.08 0.09 0.14 -0.04 3.65 3.77 2dvxA1 PRO 241 HA -0.24 0.04 0.47 -0.51 4.44 4.20 2dvxA1 PRO 241 HB2 -1.27 -0.12 0.09 -0.04 2.28 0.94 2dvxA1 PRO 241 HB3 -0.30 0.05 0.17 -0.04 2.02 1.90 2dvxA1 PRO 241 HG2 -0.70 0.16 -0.00 -0.04 2.03 1.44 2dvxA1 PRO 241 HG3 -0.37 0.01 0.03 -0.04 2.03 1.66 2dvxA1 PRO 241 HD2 -0.20 0.07 0.21 -0.04 3.68 3.72 2dvxA1 PRO 241 HD3 -0.19 0.13 0.20 -0.04 3.65 3.75 2dvxA1 ARG 242 H -0.22 0.04 0.17 -0.55 8.46 7.90 2dvxA1 ARG 242 HA -0.15 0.27 0.74 -0.75 4.34 4.44 2dvxA1 ARG 242 HB2 -0.05 -0.06 0.08 -0.04 1.90 1.83 2dvxA1 ARG 242 HB3 -0.05 -0.03 0.11 -0.04 1.80 1.79 2dvxA1 ARG 242 HG2 -0.09 0.08 -0.05 -0.04 1.67 1.57 2dvxA1 ARG 242 HG3 -0.10 0.01 -0.00 -0.04 1.67 1.53 2dvxA1 ARG 242 HD2 -0.04 -0.04 0.01 -0.04 3.22 3.11 2dvxA1 ARG 242 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.12 2dvxA1 TYR 243 H -0.52 -0.03 -0.10 -0.55 8.29 7.09 2dvxA1 TYR 243 HA -0.02 0.07 0.51 -0.75 4.56 4.36 2dvxA1 TYR 243 HB2 -0.06 0.18 0.16 -0.04 3.06 3.30 2dvxA1 TYR 243 HB3 -0.00 -0.09 0.10 -0.04 2.98 2.95 2dvxA1 TYR 243 HD2 -0.02 -0.00 -0.13 -0.04 7.15 6.96 2dvxA1 TYR 243 HE2 -0.05 0.12 -0.04 -0.04 6.85 6.84 2dvxA1 PRO 244 HA 0.03 0.12 0.50 -0.51 4.44 4.58 2dvxA1 PRO 244 HB2 0.01 0.02 -0.01 -0.04 2.28 2.25 2dvxA1 PRO 244 HB3 0.02 -0.05 0.10 -0.04 2.02 2.05 2dvxA1 PRO 244 HG2 0.00 0.13 0.10 -0.04 2.03 2.22 2dvxA1 PRO 244 HG3 0.01 -0.05 0.10 -0.04 2.03 2.05 2dvxA1 PRO 244 HD2 0.11 0.05 0.19 -0.04 3.68 3.98 2dvxA1 PRO 244 HD3 0.06 0.07 0.17 -0.04 3.65 3.91 2dvxA1 ALA 245 H 0.15 0.33 -0.13 -0.55 8.40 8.20 2dvxA1 ALA 245 HA 0.02 -0.08 0.37 -0.75 4.34 3.89 2dvxA1 ALA 245 HB3 -0.09 -0.03 0.02 -0.04 1.41 1.27 2dvxA1 LYS 246 H 0.15 0.01 0.17 -0.55 8.42 8.20 2dvxA1 LYS 246 HA 0.06 0.24 0.58 -0.75 4.32 4.44 2dvxA1 LYS 246 HB2 0.09 -0.06 0.06 -0.04 1.87 1.92 2dvxA1 LYS 246 HB3 0.03 -0.01 0.09 -0.04 1.79 1.86 2dvxA1 LYS 246 HG2 0.05 -0.03 0.10 -0.04 1.46 1.53 2dvxA1 LYS 246 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 2dvxA1 LYS 246 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 2dvxA1 LYS 246 HD3 0.02 0.19 -0.09 -0.04 1.68 1.76 2dvxA1 LYS 246 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 2dvxA1 LYS 246 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 2dvxA1 ARG 247 H 0.27 -0.02 -0.16 -0.55 8.46 8.00 2dvxA1 ARG 247 HA -0.02 0.27 0.90 -0.75 4.34 4.74 2dvxA1 ARG 247 HB2 -0.51 0.02 0.00 -0.04 1.90 1.37 2dvxA1 ARG 247 HB3 -0.22 -0.15 0.16 -0.04 1.80 1.55 2dvxA1 ARG 247 HG2 -0.05 0.07 -0.11 -0.04 1.67 1.53 2dvxA1 ARG 247 HG3 0.02 -0.13 -0.43 -0.04 1.67 1.08 2dvxA1 ARG 247 HD2 -0.01 0.04 -0.07 -0.04 3.22 3.14 2dvxA1 ARG 247 HD3 -0.11 0.00 -0.08 -0.04 3.22 2.99 2dvxA1 ARG 248 H -0.18 0.09 0.12 -0.55 8.46 7.94 2dvxA1 ARG 248 HA 0.00 0.29 0.73 -0.75 4.34 4.60 2dvxA1 ARG 248 HB2 -0.08 -0.09 0.08 -0.04 1.90 1.77 2dvxA1 ARG 248 HB3 -0.03 -0.06 0.11 -0.04 1.80 1.78 2dvxA1 ARG 248 HG2 -0.08 0.13 -0.00 -0.04 1.67 1.68 2dvxA1 ARG 248 HG3 -0.06 -0.01 -0.03 -0.04 1.67 1.53 2dvxA1 ARG 248 HD2 -0.12 -0.00 0.00 -0.04 3.22 3.06 2dvxA1 ARG 248 HD3 -0.08 0.08 -0.01 -0.04 3.22 3.17 2dvxA1 PHE 249 H 0.08 0.26 0.14 -0.55 8.34 8.26 2dvxA1 PHE 249 HA 0.10 0.09 0.34 -0.75 4.62 4.40 2dvxA1 PHE 249 HB2 -0.06 -0.00 0.08 -0.04 3.15 3.13 2dvxA1 PHE 249 HB3 -0.08 0.03 -0.03 -0.04 3.06 2.93 2dvxA1 PHE 249 HD2 -0.05 0.00 0.01 -0.04 7.28 7.20 2dvxA1 PHE 249 HE2 -0.03 0.11 0.07 -0.04 7.38 7.49 2dvxA1 PHE 249 HZ -0.17 -0.01 0.02 -0.04 7.32 7.12 2dvxA1 MET 250 H 0.10 0.11 -0.16 -0.55 8.47 7.97 2dvxA1 MET 250 HA 0.14 0.08 0.32 -0.75 4.52 4.32 2dvxA1 MET 250 HB2 0.11 0.10 0.00 -0.04 2.15 2.32 2dvxA1 MET 250 HB3 0.11 0.03 0.02 -0.04 2.03 2.15 2dvxA1 MET 250 HG2 0.03 -0.11 -0.01 -0.04 2.63 2.50 2dvxA1 MET 250 HG3 0.02 0.05 -0.19 -0.04 2.56 2.41 2dvxA1 MET 250 HE3 0.08 0.02 -0.07 -0.04 2.10 2.09 2dvxA1 ASP 251 H -0.10 0.12 -0.47 -0.55 8.40 7.39 2dvxA1 ASP 251 HA -0.08 0.11 0.41 -0.75 4.63 4.31 2dvxA1 ASP 251 HB2 -0.56 0.13 0.11 -0.04 2.71 2.34 2dvxA1 ASP 251 HB3 -0.30 0.06 -0.01 -0.04 2.70 2.41 2dvxA1 TYR 252 H -0.24 0.33 -0.11 -0.55 8.29 7.72 2dvxA1 TYR 252 HA -0.04 0.12 0.44 -0.75 4.56 4.33 2dvxA1 TYR 252 HB2 0.05 0.04 0.07 -0.04 3.06 3.18 2dvxA1 TYR 252 HB3 -0.02 0.00 -0.01 -0.04 2.98 2.91 2dvxA1 TYR 252 HD2 -0.02 0.04 -0.15 -0.04 7.15 6.97 2dvxA1 TYR 252 HE2 -0.06 0.10 -0.29 -0.04 6.85 6.56 2dvxA1 PHE 253 H 0.20 0.52 -0.13 -0.55 8.34 8.37 2dvxA1 PHE 253 HA -0.25 0.02 0.36 -0.75 4.62 3.99 2dvxA1 PHE 253 HB2 -0.16 -0.02 0.02 -0.04 3.15 2.95 2dvxA1 PHE 253 HB3 -0.06 0.04 0.06 -0.04 3.06 3.06 2dvxA1 PHE 253 HD2 -0.44 0.02 -0.11 -0.04 7.28 6.71 2dvxA1 PHE 253 HE2 -0.09 -0.03 -0.10 -0.04 7.38 7.11 2dvxA1 PHE 253 HZ -0.02 -0.05 -0.09 -0.04 7.32 7.13 2dvxA1 ASN 254 H 0.07 0.49 -0.18 -0.55 8.53 8.36 2dvxA1 ASN 254 HA -0.16 0.07 0.44 -0.75 4.76 4.36 2dvxA1 ASN 254 HB2 -0.01 0.03 0.17 -0.04 2.88 3.03 2dvxA1 ASN 254 HB3 -0.03 -0.03 0.05 -0.04 2.79 2.73 2dvxA1 ASN 254 HD21 0.08 -0.07 -0.00 -0.04 7.03 7.00 2dvxA1 ASN 254 HD22 0.03 -0.08 -0.03 -0.04 7.74 7.61 2dvxA1 GLU 255 H -0.04 0.24 -0.27 -0.55 8.60 7.98 2dvxA1 GLU 255 HA -0.08 0.18 0.90 -0.75 4.29 4.53 2dvxA1 GLU 255 HB2 -0.02 0.02 0.12 -0.04 2.09 2.17 2dvxA1 GLU 255 HB3 -0.02 0.01 0.06 -0.04 1.99 2.00 2dvxA1 GLU 255 HG2 -0.03 -0.02 -0.01 -0.04 2.34 2.23 2dvxA1 GLU 255 HG3 -0.05 -0.06 -0.07 -0.04 2.34 2.13 2dvxA1 ASN 256 H -0.05 0.52 0.08 -0.55 8.53 8.54 2dvxA1 ASN 256 HA -0.17 0.37 1.12 -0.75 4.76 5.33 2dvxA1 ASN 256 HB2 -0.59 -0.03 0.07 -0.04 2.88 2.29 2dvxA1 ASN 256 HB3 -0.72 -0.08 0.09 -0.04 2.79 2.04 2dvxA1 ASN 256 HD21 0.09 0.08 0.05 -0.04 7.03 7.21 2dvxA1 ASN 256 HD22 -0.04 0.38 0.04 -0.04 7.74 8.08 2dvxA1 PHE 257 H -0.08 0.30 0.02 -0.55 8.34 8.02 2dvxA1 PHE 257 HA -0.14 0.36 1.25 -0.75 4.62 5.33 2dvxA1 PHE 257 HB2 -0.53 0.20 0.16 -0.04 3.15 2.95 2dvxA1 PHE 257 HB3 -0.26 -0.07 0.00 -0.04 3.06 2.69 2dvxA1 PHE 257 HD2 -0.10 0.08 -0.16 -0.04 7.28 7.06 2dvxA1 PHE 257 HE2 -0.18 -0.06 -0.14 -0.04 7.38 6.95 2dvxA1 PHE 257 HZ 0.15 -0.03 -0.06 -0.04 7.32 7.34 2dvxA1 HIS 258 H 0.07 0.46 0.45 -0.55 8.41 8.85 2dvxA1 HIS 258 HA -0.07 0.28 0.80 -0.75 4.63 4.88 2dvxA1 HIS 258 HB2 -0.07 -0.13 -0.02 -0.04 3.26 3.00 2dvxA1 HIS 258 HB3 -0.03 -0.01 -0.07 -0.04 3.20 3.05 2dvxA1 HIS 258 HD2 -0.14 0.04 -0.29 -0.04 6.97 6.53 2dvxA1 HIS 258 HE1 -0.07 -0.01 -0.07 -0.04 7.75 7.56 2dvxA1 ILE 259 H 0.06 0.70 0.37 -0.55 8.25 8.83 2dvxA1 ILE 259 HA 0.04 0.29 1.17 -0.75 4.18 4.92 2dvxA1 ILE 259 HB 0.10 -0.19 -0.01 -0.04 1.89 1.75 2dvxA1 ILE 259 HG12 0.05 0.22 0.06 -0.04 1.49 1.78 2dvxA1 ILE 259 HG13 0.10 -0.09 -0.17 -0.04 1.21 1.01 2dvxA1 ILE 259 HG23 0.13 0.01 -0.22 -0.04 0.93 0.81 2dvxA1 ILE 259 HD13 0.14 -0.03 -0.19 -0.04 0.88 0.76 2dvxA1 THR 260 H 0.02 0.40 0.40 -0.55 8.28 8.55 2dvxA1 THR 260 HA 0.09 0.40 1.15 -0.75 4.39 5.27 2dvxA1 THR 260 HB 0.07 0.06 -0.07 -0.04 4.32 4.34 2dvxA1 THR 260 HG23 0.11 0.07 -0.27 -0.04 1.22 1.08 2dvxA1 THR 261 H 0.08 0.48 0.25 -0.55 8.28 8.54 2dvxA1 THR 261 HA 0.14 0.15 0.58 -0.75 4.39 4.50 2dvxA1 THR 261 HB 0.52 0.01 0.11 -0.04 4.32 4.92 2dvxA1 THR 261 HG23 0.40 0.07 -0.10 -0.04 1.22 1.54 2dvxA1 SER 262 H -0.00 -0.01 -0.46 -0.55 8.46 7.45 2dvxA1 SER 262 HA 0.10 0.12 -0.06 -0.75 4.49 3.90 2dvxA1 SER 262 HB2 0.02 0.12 -0.20 -0.04 3.95 3.84 2dvxA1 SER 262 HB3 -0.00 -0.04 -0.09 -0.04 3.93 3.75 2dvxA1 GLY 263 H 0.02 0.31 0.07 -0.55 8.43 8.28 2dvxA1 GLY 263 HA2 -0.53 0.01 0.34 -0.51 4.01 3.32 2dvxA1 GLY 263 HA3 -0.03 0.03 0.31 -0.51 4.01 3.81 2dvxA1 ASN 264 H -0.60 0.45 -0.51 -0.55 8.53 7.32 2dvxA1 ASN 264 HA -0.36 0.13 0.63 -0.75 4.76 4.40 2dvxA1 ASN 264 HB2 -0.08 0.07 -0.33 -0.04 2.88 2.50 2dvxA1 ASN 264 HB3 -0.10 -0.06 -0.00 -0.04 2.79 2.59 2dvxA1 ASN 264 HD21 -0.04 -0.06 -0.05 -0.04 7.03 6.85 2dvxA1 ASN 264 HD22 -0.00 0.22 -0.21 -0.04 7.74 7.70 2dvxA1 PHE 265 H -0.85 0.18 -0.12 -0.55 8.34 7.00 2dvxA1 PHE 265 HA -2.36 0.14 0.50 -0.75 4.62 2.14 2dvxA1 PHE 265 HB2 -0.42 -0.01 0.18 -0.04 3.15 2.86 2dvxA1 PHE 265 HB3 -0.74 0.04 0.11 -0.04 3.06 2.43 2dvxA1 PHE 265 HD2 -0.13 0.07 -0.10 -0.04 7.28 7.08 2dvxA1 PHE 265 HE2 0.10 0.07 0.03 -0.04 7.38 7.54 2dvxA1 PHE 265 HZ 0.11 0.18 0.13 -0.04 7.32 7.71 2dvxA1 ARG 266 H -0.59 0.54 -0.08 -0.55 8.46 7.78 2dvxA1 ARG 266 HA -0.09 0.16 0.90 -0.75 4.34 4.57 2dvxA1 ARG 266 HB2 -0.13 0.09 -0.23 -0.04 1.90 1.59 2dvxA1 ARG 266 HB3 -0.07 0.03 0.03 -0.04 1.80 1.75 2dvxA1 ARG 266 HG2 -0.00 0.10 -0.03 -0.04 1.67 1.70 2dvxA1 ARG 266 HG3 0.06 -0.35 -0.13 -0.04 1.67 1.20 2dvxA1 ARG 266 HD2 0.06 -0.08 0.11 -0.04 3.22 3.27 2dvxA1 ARG 266 HD3 -0.02 0.12 0.02 -0.04 3.22 3.29 2dvxA1 THR 267 H 0.40 0.25 0.12 -0.55 8.28 8.50 2dvxA1 THR 267 HA 0.55 0.12 0.38 -0.75 4.39 4.69 2dvxA1 THR 267 HB 0.24 0.01 0.15 -0.04 4.32 4.68 2dvxA1 THR 267 HG23 0.14 0.02 -0.04 -0.04 1.22 1.31 2dvxA1 GLN 268 H 0.15 0.12 -0.09 -0.55 8.47 8.10 2dvxA1 GLN 268 HA 0.12 0.11 0.38 -0.75 4.36 4.21 2dvxA1 GLN 268 HB2 0.08 -0.03 0.05 -0.04 2.15 2.22 2dvxA1 GLN 268 HB3 0.08 0.07 -0.01 -0.04 2.02 2.12 2dvxA1 GLN 268 HG2 0.07 0.06 0.02 -0.04 2.40 2.51 2dvxA1 GLN 268 HG3 0.09 0.02 0.04 -0.04 2.39 2.49 2dvxA1 GLN 268 HE21 0.06 0.02 0.02 -0.04 6.97 7.04 2dvxA1 GLN 268 HE22 0.06 0.04 0.02 -0.04 7.69 7.76 2dvxA1 THR 269 H 0.11 0.09 -0.33 -0.55 8.28 7.59 2dvxA1 THR 269 HA 0.10 0.05 0.40 -0.75 4.39 4.19 2dvxA1 THR 269 HB 0.07 0.17 0.09 -0.04 4.32 4.61 2dvxA1 THR 269 HG23 0.06 0.01 -0.06 -0.04 1.22 1.19 2dvxA1 LEU 270 H 0.25 0.39 -0.15 -0.55 8.37 8.31 2dvxA1 LEU 270 HA 0.23 0.05 0.38 -0.75 4.35 4.26 2dvxA1 LEU 270 HB2 0.55 0.03 0.04 -0.04 1.64 2.21 2dvxA1 LEU 270 HB3 0.36 0.08 0.12 -0.04 1.64 2.16 2dvxA1 LEU 270 HG 0.20 -0.01 -0.26 -0.04 1.64 1.52 2dvxA1 LEU 270 HD13 0.28 -0.01 -0.05 -0.04 0.93 1.11 2dvxA1 LEU 270 HD23 0.28 -0.00 -0.12 -0.04 0.89 1.00 2dvxA1 ILE 271 H 0.17 0.54 -0.15 -0.55 8.25 8.26 2dvxA1 ILE 271 HA 0.10 0.02 0.41 -0.75 4.18 3.96 2dvxA1 ILE 271 HB 0.11 0.08 0.17 -0.04 1.89 2.21 2dvxA1 ILE 271 HG12 0.08 0.01 0.04 -0.04 1.49 1.58 2dvxA1 ILE 271 HG13 0.12 0.08 0.04 -0.04 1.21 1.41 2dvxA1 ILE 271 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.84 2dvxA1 ILE 271 HD13 0.07 -0.02 -0.01 -0.04 0.88 0.88 2dvxA1 ASP 272 H 0.12 0.52 -0.13 -0.55 8.40 8.37 2dvxA1 ASP 272 HA 0.09 0.03 0.35 -0.75 4.63 4.35 2dvxA1 ASP 272 HB2 0.14 0.00 0.09 -0.04 2.71 2.91 2dvxA1 ASP 272 HB3 0.15 0.10 0.12 -0.04 2.70 3.02 2dvxA1 ALA 273 H 0.14 0.53 -0.23 -0.55 8.40 8.29 2dvxA1 ALA 273 HA 0.14 -0.01 0.38 -0.75 4.34 4.09 2dvxA1 ALA 273 HB3 0.15 0.04 0.04 -0.04 1.41 1.59 2dvxA1 ILE 274 H 0.11 0.59 -0.22 -0.55 8.25 8.19 2dvxA1 ILE 274 HA 0.08 -0.07 0.32 -0.75 4.18 3.75 2dvxA1 ILE 274 HB 0.08 0.15 0.17 -0.04 1.89 2.26 2dvxA1 ILE 274 HG12 0.09 -0.11 -0.02 -0.04 1.49 1.41 2dvxA1 ILE 274 HG13 0.12 0.18 -0.00 -0.04 1.21 1.47 2dvxA1 ILE 274 HG23 0.05 -0.05 -0.08 -0.04 0.93 0.82 2dvxA1 ILE 274 HD13 0.09 -0.03 -0.08 -0.04 0.88 0.82 2dvxA1 LEU 275 H 0.08 0.48 -0.30 -0.55 8.37 8.08 2dvxA1 LEU 275 HA 0.05 0.07 0.58 -0.75 4.35 4.29 2dvxA1 LEU 275 HB2 0.05 0.09 0.09 -0.04 1.64 1.84 2dvxA1 LEU 275 HB3 0.04 -0.05 0.14 -0.04 1.64 1.72 2dvxA1 LEU 275 HG 0.05 0.12 0.02 -0.04 1.64 1.79 2dvxA1 LEU 275 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 2dvxA1 LEU 275 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 2dvxA1 GLU 276 H 0.09 0.17 -0.52 -0.55 8.60 7.79 2dvxA1 GLU 276 HA 0.09 0.17 0.98 -0.75 4.29 4.77 2dvxA1 GLU 276 HB2 0.14 -0.04 0.12 -0.04 2.09 2.27 2dvxA1 GLU 276 HB3 0.16 -0.05 -0.02 -0.04 1.99 2.05 2dvxA1 GLU 276 HG2 0.08 0.04 -0.24 -0.04 2.34 2.18 2dvxA1 GLU 276 HG3 0.10 -0.04 -0.16 -0.04 2.34 2.21 2dvxA1 ILE 277 H 0.10 0.49 0.24 -0.55 8.25 8.53 2dvxA1 ILE 277 HA 0.02 0.19 0.87 -0.75 4.18 4.51 2dvxA1 ILE 277 HB 0.05 -0.13 -0.02 -0.04 1.89 1.75 2dvxA1 ILE 277 HG12 -0.17 0.03 0.05 -0.04 1.49 1.37 2dvxA1 ILE 277 HG13 -0.28 -0.00 0.03 -0.04 1.21 0.92 2dvxA1 ILE 277 HG23 0.02 0.06 -0.14 -0.04 0.93 0.82 2dvxA1 ILE 277 HD13 -0.65 0.04 -0.12 -0.04 0.88 0.11 2dvxA1 GLY 278 H 0.05 0.19 0.06 -0.55 8.43 8.18 2dvxA1 GLY 278 HA2 0.04 0.18 0.47 -0.51 4.01 4.19 2dvxA1 GLY 278 HA3 0.02 0.16 0.68 -0.51 4.01 4.37 2dvxA1 ALA 279 H 0.05 0.16 0.18 -0.55 8.40 8.24 2dvxA1 ALA 279 HA 0.08 0.08 0.38 -0.75 4.34 4.14 2dvxA1 ALA 279 HB3 0.06 -0.00 0.12 -0.04 1.41 1.55 2dvxA1 ASP 280 H 0.03 0.07 -0.28 -0.55 8.40 7.68 2dvxA1 ASP 280 HA 0.05 0.03 0.41 -0.75 4.63 4.37 2dvxA1 ASP 280 HB2 0.01 0.09 0.01 -0.04 2.71 2.78 2dvxA1 ASP 280 HB3 0.03 0.07 0.08 -0.04 2.70 2.84 2dvxA1 ARG 281 H 0.02 0.37 -0.51 -0.55 8.46 7.80 2dvxA1 ARG 281 HA 0.10 0.23 0.91 -0.75 4.34 4.82 2dvxA1 ARG 281 HB2 -0.09 0.09 0.02 -0.04 1.90 1.87 2dvxA1 ARG 281 HB3 -0.18 -0.04 0.28 -0.04 1.80 1.81 2dvxA1 ARG 281 HG2 -0.35 0.02 0.01 -0.04 1.67 1.31 2dvxA1 ARG 281 HG3 -0.09 -0.17 -0.33 -0.04 1.67 1.05 2dvxA1 ARG 281 HD2 -0.16 -0.01 0.11 -0.04 3.22 3.11 2dvxA1 ARG 281 HD3 -0.34 0.23 0.12 -0.04 3.22 3.19 2dvxA1 ILE 282 H 0.09 0.40 -0.17 -0.55 8.25 8.01 2dvxA1 ILE 282 HA 0.10 0.25 0.95 -0.75 4.18 4.73 2dvxA1 ILE 282 HB 0.13 -0.01 0.07 -0.04 1.89 2.04 2dvxA1 ILE 282 HG12 0.10 0.00 -0.20 -0.04 1.49 1.35 2dvxA1 ILE 282 HG13 0.07 0.15 -0.39 -0.04 1.21 1.00 2dvxA1 ILE 282 HG23 0.18 -0.03 -0.17 -0.04 0.93 0.87 2dvxA1 ILE 282 HD13 0.13 -0.05 -0.32 -0.04 0.88 0.59 2dvxA1 LEU 283 H 0.11 0.57 0.40 -0.55 8.37 8.90 2dvxA1 LEU 283 HA 0.11 0.31 1.08 -0.75 4.35 5.10 2dvxA1 LEU 283 HB2 0.12 -0.16 -0.08 -0.04 1.64 1.47 2dvxA1 LEU 283 HB3 0.13 0.08 -0.02 -0.04 1.64 1.79 2dvxA1 LEU 283 HG 0.12 0.00 -0.44 -0.04 1.64 1.28 2dvxA1 LEU 283 HD13 0.09 -0.01 -0.23 -0.04 0.93 0.74 2dvxA1 LEU 283 HD23 0.10 0.06 -0.29 -0.04 0.89 0.72 2dvxA1 PHE 284 H 0.11 0.74 0.31 -0.55 8.34 8.95 2dvxA1 PHE 284 HA -0.13 -0.09 0.55 -0.75 4.62 4.19 2dvxA1 PHE 284 HB2 -0.82 -0.02 0.03 -0.04 3.15 2.30 2dvxA1 PHE 284 HB3 -0.22 0.26 0.28 -0.04 3.06 3.34 2dvxA1 PHE 284 HD2 -0.34 0.14 -0.09 -0.04 7.28 6.94 2dvxA1 PHE 284 HE2 0.04 0.04 -0.23 -0.04 7.38 7.18 2dvxA1 PHE 284 HZ 0.01 -0.06 -0.23 -0.04 7.32 6.99 2dvxA1 SER 285 H -0.70 0.34 0.24 -0.55 8.46 7.79 2dvxA1 SER 285 HA -0.36 0.04 0.48 -0.75 4.49 3.90 2dvxA1 SER 285 HB2 -0.02 -0.16 -0.10 -0.04 3.95 3.62 2dvxA1 SER 285 HB3 -0.02 -0.08 0.04 -0.04 3.93 3.83 2dvxA1 THR 286 H -0.09 0.06 0.13 -0.55 8.28 7.83 2dvxA1 THR 286 HA 0.16 0.29 1.15 -0.75 4.39 5.24 2dvxA1 THR 286 HB 0.19 0.03 -0.09 -0.04 4.32 4.41 2dvxA1 THR 286 HG23 -0.10 0.03 -0.16 -0.04 1.22 0.96 2dvxA1 ASP 287 H 0.10 0.23 0.27 -0.55 8.40 8.46 2dvxA1 ASP 287 HA 0.19 0.31 0.42 -0.75 4.63 4.79 2dvxA1 ASP 287 HB2 0.20 -0.19 -0.30 -0.04 2.71 2.38 2dvxA1 ASP 287 HB3 0.29 0.02 0.28 -0.04 2.70 3.25 2dvxA1 TRP 288 H 0.33 -0.06 0.02 -0.55 7.97 7.71 2dvxA1 TRP 288 HA 0.07 0.20 0.49 -0.75 4.62 4.63 2dvxA1 TRP 288 HB2 0.04 -0.03 0.06 -0.04 3.23 3.25 2dvxA1 TRP 288 HB3 0.02 -0.04 0.11 -0.04 3.23 3.28 2dvxA1 TRP 288 HD1 -0.00 0.06 -0.18 -0.04 7.22 7.06 2dvxA1 TRP 288 HE1 -0.03 0.14 -0.01 -0.04 10.20 10.26 2dvxA1 TRP 288 HE3 0.01 0.15 0.20 -0.04 7.59 7.91 2dvxA1 TRP 288 HZ2 -0.02 -0.03 -0.03 -0.04 7.44 7.32 2dvxA1 TRP 288 HZ3 -0.00 -0.11 0.05 -0.04 7.13 7.02 2dvxA1 TRP 288 HH2 0.02 -0.02 -0.02 -0.04 7.19 7.14 2dvxA1 PRO 289 HA -1.75 0.04 0.34 -0.51 4.44 2.56 2dvxA1 PRO 289 HB2 -1.10 -0.02 0.07 -0.04 2.28 1.19 2dvxA1 PRO 289 HB3 -1.79 0.08 0.00 -0.04 2.02 0.27 2dvxA1 PRO 289 HG2 -1.10 0.01 -0.11 -0.04 2.03 0.79 2dvxA1 PRO 289 HG3 -0.61 0.06 -0.14 -0.04 2.03 1.30 2dvxA1 PRO 289 HD2 -0.48 0.03 0.26 -0.04 3.68 3.45 2dvxA1 PRO 289 HD3 -0.33 0.43 0.08 -0.04 3.65 3.79 2dvxA1 PHE 290 H -0.13 0.40 0.05 -0.55 8.34 8.11 2dvxA1 PHE 290 HA -0.03 0.07 0.54 -0.75 4.62 4.44 2dvxA1 PHE 290 HB2 0.09 0.16 0.11 -0.04 3.15 3.47 2dvxA1 PHE 290 HB3 0.04 -0.03 0.11 -0.04 3.06 3.14 2dvxA1 PHE 290 HD2 0.11 0.08 -0.05 -0.04 7.28 7.38 2dvxA1 PHE 290 HE2 -0.09 0.01 -0.05 -0.04 7.38 7.22 2dvxA1 PHE 290 HZ -0.12 -0.06 -0.03 -0.04 7.32 7.07 2dvxA1 GLU 291 H 0.18 0.18 -0.27 -0.55 8.60 8.15 2dvxA1 GLU 291 HA 0.22 0.15 0.76 -0.75 4.29 4.66 2dvxA1 GLU 291 HB2 0.37 0.05 -0.23 -0.04 2.09 2.24 2dvxA1 GLU 291 HB3 0.49 -0.06 0.00 -0.04 1.99 2.39 2dvxA1 GLU 291 HG2 0.24 -0.02 -0.23 -0.04 2.34 2.29 2dvxA1 GLU 291 HG3 0.18 -0.06 0.11 -0.04 2.34 2.53 2dvxA1 ASN 292 H 0.11 0.15 0.08 -0.55 8.53 8.33 2dvxA1 ASN 292 HA 0.44 0.14 0.53 -0.75 4.76 5.12 2dvxA1 ASN 292 HB2 -0.87 0.04 0.16 -0.04 2.88 2.17 2dvxA1 ASN 292 HB3 -0.26 -0.18 0.01 -0.04 2.79 2.31 2dvxA1 ASN 292 HD21 0.03 0.06 0.00 -0.04 7.03 7.08 2dvxA1 ASN 292 HD22 -0.22 -0.03 0.01 -0.04 7.74 7.46 2dvxA1 ILE 293 H 0.16 0.22 0.17 -0.55 8.25 8.25 2dvxA1 ILE 293 HA 0.06 0.07 0.36 -0.75 4.18 3.91 2dvxA1 ILE 293 HB -0.33 -0.02 0.09 -0.04 1.89 1.58 2dvxA1 ILE 293 HG12 -0.13 -0.02 -0.00 -0.04 1.49 1.30 2dvxA1 ILE 293 HG13 -0.35 -0.03 0.07 -0.04 1.21 0.86 2dvxA1 ILE 293 HG23 -0.10 0.04 -0.22 -0.04 0.93 0.61 2dvxA1 ILE 293 HD13 -0.95 0.03 -0.04 -0.04 0.88 -0.12 2dvxA1 ASP 294 H -0.20 0.07 -0.14 -0.55 8.40 7.58 2dvxA1 ASP 294 HA -0.73 0.18 0.43 -0.75 4.63 3.76 2dvxA1 ASP 294 HB2 -0.13 0.08 0.03 -0.04 2.71 2.64 2dvxA1 ASP 294 HB3 -0.49 0.05 0.05 -0.04 2.70 2.27 2dvxA1 HIS 295 H 0.05 0.05 -0.38 -0.55 8.41 7.59 2dvxA1 HIS 295 HA 0.04 0.08 0.38 -0.75 4.63 4.38 2dvxA1 HIS 295 HB2 0.15 0.16 0.15 -0.04 3.26 3.67 2dvxA1 HIS 295 HB3 0.17 0.03 0.01 -0.04 3.20 3.37 2dvxA1 HIS 295 HD2 0.08 -0.03 -0.10 -0.04 6.97 6.87 2dvxA1 HIS 295 HE1 0.13 0.04 0.03 -0.04 7.75 7.90 2dvxA1 ALA 296 H -0.09 0.36 -0.16 -0.55 8.40 7.96 2dvxA1 ALA 296 HA -1.28 0.01 0.42 -0.75 4.34 2.74 2dvxA1 ALA 296 HB3 -0.14 0.04 0.06 -0.04 1.41 1.33 2dvxA1 SER 297 H 0.06 0.55 -0.07 -0.55 8.46 8.46 2dvxA1 SER 297 HA 0.16 0.06 0.41 -0.75 4.49 4.36 2dvxA1 SER 297 HB2 0.12 0.03 0.10 -0.04 3.95 4.15 2dvxA1 SER 297 HB3 0.00 -0.08 0.12 -0.04 3.93 3.93 2dvxA1 ASP 298 H 0.06 0.60 -0.08 -0.55 8.40 8.43 2dvxA1 ASP 298 HA 0.05 0.07 0.42 -0.75 4.63 4.42 2dvxA1 ASP 298 HB2 0.10 0.07 0.16 -0.04 2.71 3.00 2dvxA1 ASP 298 HB3 0.08 -0.06 -0.00 -0.04 2.70 2.68 2dvxA1 TRP 299 H 0.24 0.44 -0.22 -0.55 7.97 7.90 2dvxA1 TRP 299 HA 0.05 0.01 0.40 -0.75 4.62 4.32 2dvxA1 TRP 299 HB2 0.08 -0.02 0.12 -0.04 3.23 3.37 2dvxA1 TRP 299 HB3 -0.03 0.13 0.20 -0.04 3.23 3.48 2dvxA1 TRP 299 HD1 0.11 0.00 -0.03 -0.04 7.22 7.26 2dvxA1 TRP 299 HE1 0.13 -0.22 -0.19 -0.04 10.20 9.88 2dvxA1 TRP 299 HE3 0.23 0.17 0.06 -0.04 7.59 8.01 2dvxA1 TRP 299 HZ2 0.20 -0.05 -0.34 -0.04 7.44 7.21 2dvxA1 TRP 299 HZ3 0.44 0.00 -0.01 -0.04 7.13 7.52 2dvxA1 TRP 299 HH2 0.32 0.02 -0.06 -0.04 7.19 7.43 2dvxA1 PHE 300 H 0.31 0.60 -0.06 -0.55 8.34 8.64 2dvxA1 PHE 300 HA -1.21 -0.08 0.34 -0.75 4.62 2.92 2dvxA1 PHE 300 HB2 0.25 -0.04 0.12 -0.04 3.15 3.43 2dvxA1 PHE 300 HB3 -0.15 0.13 0.11 -0.04 3.06 3.10 2dvxA1 PHE 300 HD2 -0.41 0.02 -0.07 -0.04 7.28 6.78 2dvxA1 PHE 300 HE2 -0.10 0.01 -0.05 -0.04 7.38 7.21 2dvxA1 PHE 300 HZ -0.03 -0.00 0.04 -0.04 7.32 7.29 2dvxA1 ASN 301 H -0.10 0.61 -0.22 -0.55 8.53 8.27 2dvxA1 ASN 301 HA -0.33 0.04 0.43 -0.75 4.76 4.14 2dvxA1 ASN 301 HB2 -0.08 0.02 0.12 -0.04 2.88 2.90 2dvxA1 ASN 301 HB3 -0.11 -0.08 0.05 -0.04 2.79 2.61 2dvxA1 ASN 301 HD21 0.00 0.01 -0.09 -0.04 7.03 6.91 2dvxA1 ASN 301 HD22 0.00 -0.15 -0.08 -0.04 7.74 7.48 2dvxA1 ALA 302 H -0.28 0.34 -0.37 -0.55 8.40 7.54 2dvxA1 ALA 302 HA -0.18 0.20 0.97 -0.75 4.34 4.58 2dvxA1 ALA 302 HB3 -0.08 -0.03 0.06 -0.04 1.41 1.32 2dvxA1 THR 303 H -0.62 0.30 -0.08 -0.55 8.28 7.33 2dvxA1 THR 303 HA -0.21 -0.07 0.39 -0.75 4.39 3.75 2dvxA1 THR 303 HB -1.32 0.08 0.01 -0.04 4.32 3.05 2dvxA1 THR 303 HG23 -0.61 0.07 -0.09 -0.04 1.22 0.55 2dvxA1 SER 304 H -0.03 0.00 0.13 -0.55 8.46 8.02 2dvxA1 SER 304 HA -0.07 0.20 0.49 -0.75 4.49 4.36 2dvxA1 SER 304 HB2 0.03 -0.07 0.22 -0.04 3.95 4.08 2dvxA1 SER 304 HB3 0.00 0.00 0.12 -0.04 3.93 4.01 2dvxA1 ILE 305 H -0.11 0.60 0.23 -0.55 8.25 8.42 2dvxA1 ILE 305 HA -0.01 0.13 0.80 -0.75 4.18 4.35 2dvxA1 ILE 305 HB -0.01 -0.11 0.04 -0.04 1.89 1.77 2dvxA1 ILE 305 HG12 -0.21 0.17 -0.18 -0.04 1.49 1.23 2dvxA1 ILE 305 HG13 -0.13 0.07 -0.37 -0.04 1.21 0.74 2dvxA1 ILE 305 HG23 0.01 -0.01 -0.37 -0.04 0.93 0.52 2dvxA1 ILE 305 HD13 -0.12 -0.01 -0.21 -0.04 0.88 0.50 2dvxA1 ALA 306 H -0.01 0.10 0.14 -0.55 8.40 8.08 2dvxA1 ALA 306 HA -0.03 0.14 0.52 -0.75 4.34 4.22 2dvxA1 ALA 306 HB3 -0.01 0.00 0.14 -0.04 1.41 1.51 2dvxA1 GLU 307 H -0.04 0.19 0.23 -0.55 8.60 8.43 2dvxA1 GLU 307 HA -0.08 0.20 0.43 -0.75 4.29 4.08 2dvxA1 GLU 307 HB2 -0.03 -0.05 0.15 -0.04 2.09 2.11 2dvxA1 GLU 307 HB3 -0.05 0.06 0.07 -0.04 1.99 2.03 2dvxA1 GLU 307 HG2 -0.05 -0.03 0.14 -0.04 2.34 2.36 2dvxA1 GLU 307 HG3 -0.05 0.03 0.08 -0.04 2.34 2.35 2dvxA1 ALA 308 H -0.02 0.06 -0.18 -0.55 8.40 7.72 2dvxA1 ALA 308 HA -0.00 0.13 0.43 -0.75 4.34 4.14 2dvxA1 ALA 308 HB3 0.00 0.02 0.05 -0.04 1.41 1.45 2dvxA1 ASP 309 H -0.00 0.13 -0.33 -0.55 8.40 7.65 2dvxA1 ASP 309 HA 0.04 0.09 0.56 -0.75 4.63 4.57 2dvxA1 ASP 309 HB2 0.01 0.07 0.10 -0.04 2.71 2.85 2dvxA1 ASP 309 HB3 0.06 0.04 0.04 -0.04 2.70 2.79 2dvxA1 ARG 310 H -0.03 0.36 -0.22 -0.55 8.46 8.02 2dvxA1 ARG 310 HA -0.00 0.04 0.41 -0.75 4.34 4.03 2dvxA1 ARG 310 HB2 -0.20 0.02 0.04 -0.04 1.90 1.73 2dvxA1 ARG 310 HB3 -0.11 0.07 0.11 -0.04 1.80 1.82 2dvxA1 ARG 310 HG2 -0.30 -0.05 -0.05 -0.04 1.67 1.23 2dvxA1 ARG 310 HG3 -0.91 0.04 0.03 -0.04 1.67 0.78 2dvxA1 ARG 310 HD2 -0.21 -0.06 0.02 -0.04 3.22 2.92 2dvxA1 ARG 310 HD3 -0.45 0.12 0.07 -0.04 3.22 2.92 2dvxA1 VAL 311 H 0.01 0.40 -0.21 -0.55 8.24 7.89 2dvxA1 VAL 311 HA 0.04 0.11 0.42 -0.75 4.13 3.96 2dvxA1 VAL 311 HB 0.02 0.10 0.15 -0.04 2.12 2.34 2dvxA1 VAL 311 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.86 2dvxA1 VAL 311 HG23 -0.01 0.05 0.05 -0.04 0.95 1.00 2dvxA1 LYS 312 H 0.06 0.32 -0.19 -0.55 8.42 8.06 2dvxA1 LYS 312 HA 0.06 -0.08 0.51 -0.75 4.32 4.05 2dvxA1 LYS 312 HB2 0.07 0.01 0.20 -0.04 1.87 2.10 2dvxA1 LYS 312 HB3 0.06 0.07 0.00 -0.04 1.79 1.89 2dvxA1 LYS 312 HG2 0.04 -0.04 0.02 -0.04 1.46 1.44 2dvxA1 LYS 312 HG3 0.04 0.25 0.12 -0.04 1.46 1.82 2dvxA1 LYS 312 HD2 0.04 0.05 -0.04 -0.04 1.69 1.70 2dvxA1 LYS 312 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.61 2dvxA1 LYS 312 HE2 0.03 -0.06 -0.17 -0.04 2.99 2.75 2dvxA1 LYS 312 HE3 0.05 0.04 -0.08 -0.04 2.99 2.96 2dvxA1 ILE 313 H 0.15 0.69 0.04 -0.55 8.25 8.58 2dvxA1 ILE 313 HA 0.12 0.32 0.54 -0.75 4.18 4.41 2dvxA1 ILE 313 HB 0.42 0.04 0.10 -0.04 1.89 2.40 2dvxA1 ILE 313 HG12 0.15 0.21 0.10 -0.04 1.49 1.91 2dvxA1 ILE 313 HG13 0.14 -0.01 0.16 -0.04 1.21 1.46 2dvxA1 ILE 313 HG23 0.15 -0.04 -0.34 -0.04 0.93 0.67 2dvxA1 ILE 313 HD13 0.20 -0.07 -0.06 -0.04 0.88 0.91 2dvxA1 GLY 314 H 0.24 0.53 -0.25 -0.55 8.43 8.41 2dvxA1 GLY 314 HA2 -0.22 -0.04 0.54 -0.51 4.01 3.78 2dvxA1 GLY 314 HA3 0.11 0.11 0.34 -0.51 4.01 4.06 2dvxA1 ARG 315 H 0.07 0.29 -0.22 -0.55 8.46 8.05 2dvxA1 ARG 315 HA 0.05 0.07 0.94 -0.75 4.34 4.64 2dvxA1 ARG 315 HB2 0.01 0.14 -0.20 -0.04 1.90 1.81 2dvxA1 ARG 315 HB3 0.03 0.00 0.08 -0.04 1.80 1.87 2dvxA1 ARG 315 HG2 0.02 -0.10 -0.40 -0.04 1.67 1.15 2dvxA1 ARG 315 HG3 0.01 0.09 0.03 -0.04 1.67 1.76 2dvxA1 ARG 315 HD2 -0.00 0.12 0.02 -0.04 3.22 3.32 2dvxA1 ARG 315 HD3 0.01 -0.09 -0.02 -0.04 3.22 3.07 2dvxA1 THR 316 H 0.05 0.42 0.28 -0.55 8.28 8.48 2dvxA1 THR 316 HA 0.04 0.06 0.45 -0.75 4.39 4.19 2dvxA1 THR 316 HB 0.03 0.00 0.06 -0.04 4.32 4.38 2dvxA1 THR 316 HG23 0.02 0.02 0.00 -0.04 1.22 1.22 2dvxA1 ASN 317 H 0.07 0.71 0.07 -0.55 8.53 8.83 2dvxA1 ASN 317 HA 0.05 0.05 0.48 -0.75 4.76 4.58 2dvxA1 ASN 317 HB2 0.09 0.07 0.08 -0.04 2.88 3.08 2dvxA1 ASN 317 HB3 0.08 0.04 -0.08 -0.04 2.79 2.79 2dvxA1 ASN 317 HD21 0.08 0.09 0.05 -0.04 7.03 7.21 2dvxA1 ASN 317 HD22 0.10 0.41 -0.01 -0.04 7.74 8.20 2dvxA1 ALA 318 H 0.09 0.19 -0.24 -0.55 8.40 7.90 2dvxA1 ALA 318 HA 0.17 0.07 0.36 -0.75 4.34 4.19 2dvxA1 ALA 318 HB3 0.17 0.04 -0.00 -0.04 1.41 1.58 2dvxA1 ARG 319 H 0.08 0.48 -0.07 -0.55 8.46 8.40 2dvxA1 ARG 319 HA 0.11 0.05 0.32 -0.75 4.34 4.06 2dvxA1 ARG 319 HB2 0.04 0.03 0.05 -0.04 1.90 1.98 2dvxA1 ARG 319 HB3 0.04 -0.08 -0.08 -0.04 1.80 1.64 2dvxA1 ARG 319 HG2 0.03 -0.00 -0.05 -0.04 1.67 1.62 2dvxA1 ARG 319 HG3 0.04 0.22 0.01 -0.04 1.67 1.90 2dvxA1 ARG 319 HD2 0.01 0.04 -0.07 -0.04 3.22 3.16 2dvxA1 ARG 319 HD3 0.02 -0.06 -0.11 -0.04 3.22 3.02 2dvxA1 ARG 320 H 0.04 0.44 -0.40 -0.55 8.46 8.00 2dvxA1 ARG 320 HA 0.02 -0.02 0.52 -0.75 4.34 4.11 2dvxA1 LEU 321 H -0.04 0.53 -0.01 -0.55 8.37 8.30 2dvxA1 LEU 321 HA -0.19 0.04 0.39 -0.75 4.35 3.85 2dvxA1 LEU 321 HB2 -0.28 0.03 0.09 -0.04 1.64 1.44 2dvxA1 LEU 321 HB3 -0.38 -0.00 0.13 -0.04 1.64 1.34 2dvxA1 LEU 321 HG -1.12 0.03 -0.20 -0.04 1.64 0.31 2dvxA1 LEU 321 HD13 -0.45 0.00 -0.01 -0.04 0.93 0.44 2dvxA1 LEU 321 HD23 -0.66 -0.03 -0.14 -0.04 0.89 0.02 2dvxA1 PHE 322 H 0.07 0.52 -0.21 -0.55 8.34 8.17 2dvxA1 PHE 322 HA 0.02 0.27 0.82 -0.75 4.62 4.97 2dvxA1 PHE 322 HB2 -0.01 -0.02 -0.00 -0.04 3.15 3.08 2dvxA1 PHE 322 HB3 -0.00 -0.01 0.13 -0.04 3.06 3.14 2dvxA1 PHE 322 HD2 0.04 0.19 0.03 -0.04 7.28 7.50 2dvxA1 PHE 322 HE2 0.25 -0.03 -0.10 -0.04 7.38 7.45 2dvxA1 PHE 322 HZ 0.38 -0.09 -0.15 -0.04 7.32 7.42 2dvxA1 LYS 323 H 0.03 0.34 -0.57 -0.55 8.42 7.67 2dvxA1 LYS 323 HA 0.03 -0.03 0.37 -0.75 4.32 3.94 2dvxA1 LYS 323 HB2 0.06 0.14 0.07 -0.04 1.87 2.10 2dvxA1 LYS 323 HB3 0.03 -0.12 0.17 -0.04 1.79 1.83 2dvxA1 LYS 323 HG2 0.01 0.02 0.03 -0.04 1.46 1.48 2dvxA1 LYS 323 HG3 0.02 0.11 -0.22 -0.04 1.46 1.33 2dvxA1 LYS 323 HD2 0.04 0.02 0.01 -0.04 1.69 1.71 2dvxA1 LYS 323 HD3 0.02 -0.12 0.03 -0.04 1.68 1.57 2dvxA1 LYS 323 HE2 0.02 -0.07 0.04 -0.04 2.99 2.94 2dvxA1 LYS 323 HE3 0.01 -0.05 0.04 -0.04 2.99 2.94 2dvxA1 LEU 324 H 0.07 0.63 0.03 -0.55 8.37 8.55 2dvxA1 LEU 324 HA 0.04 0.23 0.68 -0.75 4.35 4.54 2dvxA1 LEU 324 HB2 0.05 -0.09 0.02 -0.04 1.64 1.58 2dvxA1 LEU 324 HB3 0.02 -0.04 0.09 -0.04 1.64 1.67 2dvxA1 LEU 324 HG 0.13 0.02 -0.22 -0.04 1.64 1.53 2dvxA1 LEU 324 HD13 0.00 -0.04 -0.12 -0.04 0.93 0.73 2dvxA1 LEU 324 HD23 0.02 0.04 -0.11 -0.04 0.89 0.80 2dvxA1 ASP 325 H 0.03 0.16 -0.29 -0.55 8.40 7.75 2dvxA1 ASP 325 HA 0.01 0.22 0.64 -0.75 4.63 4.75 2dvxA1 ASP 325 HB2 0.02 0.03 0.00 -0.04 2.71 2.72 2dvxA1 ASP 325 HB3 0.01 -0.03 0.01 -0.04 2.70 2.66