============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 22 1.000 49.281 91.226 31.867 -99.200 -91.000 HIS 27 0.900 37.438 91.811 39.418 -99.200 -91.000 TYR 31 0.840 33.238 88.786 42.650 -99.200 -91.000 HIS 42 0.900 29.944 69.806 51.394 -99.200 -91.000 TYR 43 0.840 32.069 64.670 45.196 -99.200 -91.000 PHE 84 1.000 40.933 71.447 22.478 -99.200 -91.000 PHE 91 1.000 32.936 64.175 16.478 -99.200 -91.000 PHE 105 1.000 47.120 74.249 22.923 -99.200 -91.000 TYR 108 0.840 43.960 72.366 18.585 -99.200 -91.000 TYR 125 0.840 51.059 76.915 2.398 -99.200 -91.000 PHE 130 1.000 52.456 81.675 9.316 -99.200 -91.000 TYR 140 0.840 46.363 68.626 2.830 -99.200 -91.000 PHE 172 1.000 36.382 71.495 3.723 -99.200 -91.000 HIS 176 0.900 33.908 68.565 1.842 -99.200 -91.000 TYR 186 0.840 45.507 82.333 23.224 -99.200 -91.000 HIS 188 0.900 36.909 88.997 25.451 -99.200 -91.000 PHE 189 1.000 43.812 88.654 26.094 -99.200 -91.000 TYR 191 0.840 46.726 92.173 20.021 -99.200 -91.000 HIS 196 0.900 36.533 85.236 18.530 -99.200 -91.000 TYR 197 0.840 33.400 88.724 12.790 -99.200 -91.000 PHE 206 1.000 24.477 75.295 19.562 -99.200 -91.000 PHE 215 1.000 35.323 81.425 33.030 -99.200 -91.000 PHE 219 1.000 37.270 86.975 33.251 -99.200 -91.000 TRP 224 1.040 42.346 81.023 39.299 -99.200 -91.000 TRP6 224 1.020 40.714 81.836 40.808 -99.200 -91.000 PHE 228 1.000 33.002 79.250 28.340 -99.200 -91.000 TRP 234 1.040 24.354 65.284 18.907 -99.200 -91.000 TRP6 234 1.020 26.319 64.157 18.270 -99.200 -91.000 PHE 242 1.000 36.220 60.469 28.510 -99.200 -91.000 TYR 245 0.840 31.667 56.521 34.423 -99.200 -91.000 PHE 253 1.000 37.345 76.505 46.357 -99.200 -91.000 TYR 256 0.840 29.894 82.707 44.871 -99.200 -91.000 TRP 268 1.040 33.422 91.654 31.243 -99.200 -91.000 TRP6 268 1.020 34.443 90.005 29.896 -99.200 -91.000 TYR 278 0.840 48.674 89.904 26.858 -99.200 -91.000 TRP 286 1.040 55.581 93.155 12.743 -99.200 -91.000 TRP6 286 1.020 55.433 95.382 12.013 -99.200 -91.000 PHE 303 1.000 49.096 85.086 25.763 -99.200 -91.000 TYR 304 0.840 51.019 82.234 22.062 -99.200 -91.000 PHE 306 1.000 55.137 79.826 13.723 -99.200 -91.000 PHE 319 1.000 66.596 81.577 15.494 -99.200 -91.000 PHE 337 1.000 54.065 75.430 18.646 -99.200 -91.000 TYR 344 0.840 57.592 80.051 9.129 -99.200 -91.000 TYR 349 0.840 52.614 89.580 21.823 -99.200 -91.000 TYR 353 0.840 58.044 97.797 25.902 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1djuB1 ALA 2 HA -0.00 -0.02 0.20 -0.75 4.34 3.77 1djuB1 ALA 2 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1djuB1 LEU 3 H -0.00 0.18 0.12 -0.55 8.37 8.12 1djuB1 LEU 3 HA 0.01 0.16 0.46 -0.75 4.35 4.23 1djuB1 LEU 3 HB2 0.01 -0.01 0.17 -0.04 1.64 1.77 1djuB1 LEU 3 HB3 0.02 -0.02 -0.05 -0.04 1.64 1.55 1djuB1 LEU 3 HG 0.02 0.09 0.06 -0.04 1.64 1.77 1djuB1 LEU 3 HD13 0.05 -0.00 0.01 -0.04 0.93 0.94 1djuB1 LEU 3 HD23 0.05 0.00 0.05 -0.04 0.89 0.95 1djuB1 SER 4 H 0.01 0.17 -0.20 -0.55 8.46 7.89 1djuB1 SER 4 HA 0.01 0.04 0.34 -0.75 4.49 4.12 1djuB1 SER 4 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 1djuB1 SER 4 HB3 0.01 0.01 0.08 -0.04 3.93 3.98 1djuB1 ASP 5 H 0.00 0.33 -0.33 -0.55 8.40 7.86 1djuB1 ASP 5 HA 0.00 0.03 0.32 -0.75 4.63 4.24 1djuB1 ASP 5 HB2 0.00 0.11 0.00 -0.04 2.71 2.78 1djuB1 ASP 5 HB3 0.00 -0.02 0.05 -0.04 2.70 2.69 1djuB1 ARG 6 H 0.01 0.32 -0.12 -0.55 8.46 8.12 1djuB1 ARG 6 HA 0.01 0.06 0.48 -0.75 4.34 4.13 1djuB1 ARG 6 HB2 0.02 0.08 0.11 -0.04 1.90 2.06 1djuB1 ARG 6 HB3 0.01 0.05 -0.14 -0.04 1.80 1.67 1djuB1 ARG 6 HG2 0.01 -0.15 -0.02 -0.04 1.67 1.47 1djuB1 ARG 6 HG3 0.01 0.04 0.00 -0.04 1.67 1.68 1djuB1 ARG 6 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 1djuB1 ARG 6 HD3 0.01 0.47 0.07 -0.04 3.22 3.73 1djuB1 LEU 7 H 0.01 0.46 -0.15 -0.55 8.37 8.14 1djuB1 LEU 7 HA 0.01 0.00 0.39 -0.75 4.35 3.99 1djuB1 LEU 7 HB2 0.01 0.09 0.13 -0.04 1.64 1.83 1djuB1 LEU 7 HB3 0.01 -0.00 -0.14 -0.04 1.64 1.47 1djuB1 LEU 7 HG 0.01 -0.04 -0.03 -0.04 1.64 1.54 1djuB1 LEU 7 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1djuB1 LEU 7 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 1djuB1 GLU 8 H 0.00 0.37 -0.24 -0.55 8.60 8.19 1djuB1 GLU 8 HA 0.00 -0.01 0.36 -0.75 4.29 3.88 1djuB1 GLU 8 HB2 0.00 0.24 0.19 -0.04 2.09 2.48 1djuB1 GLU 8 HB3 0.00 -0.05 -0.01 -0.04 1.99 1.88 1djuB1 GLU 8 HG2 0.00 0.07 0.07 -0.04 2.34 2.45 1djuB1 GLU 8 HG3 0.00 -0.07 0.02 -0.04 2.34 2.25 1djuB1 LEU 9 H 0.00 0.23 -0.49 -0.55 8.37 7.56 1djuB1 LEU 9 HA -0.00 0.02 0.47 -0.75 4.35 4.08 1djuB1 LEU 9 HB2 0.00 0.16 0.08 -0.04 1.64 1.84 1djuB1 LEU 9 HB3 0.00 -0.09 0.12 -0.04 1.64 1.63 1djuB1 LEU 9 HG 0.00 0.29 0.10 -0.04 1.64 1.99 1djuB1 LEU 9 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 1djuB1 LEU 9 HD23 0.00 -0.03 -0.04 -0.04 0.89 0.78 1djuB1 VAL 10 H -0.00 0.57 -0.48 -0.55 8.24 7.77 1djuB1 VAL 10 HA -0.01 -0.02 0.64 -0.75 4.13 3.98 1djuB1 VAL 10 HB -0.00 0.23 0.15 -0.04 2.12 2.45 1djuB1 VAL 10 HG13 -0.02 -0.06 -0.05 -0.04 0.97 0.80 1djuB1 VAL 10 HG23 -0.00 0.03 -0.05 -0.04 0.95 0.89 1djuB1 SER 11 H -0.03 0.09 0.08 -0.55 8.46 8.05 1djuB1 SER 11 HA -0.04 0.01 0.18 -0.75 4.49 3.88 1djuB1 SER 11 HB2 -0.02 0.19 -0.52 -0.04 3.95 3.56 1djuB1 SER 11 HB3 -0.03 0.00 0.02 -0.04 3.93 3.88 1djuB1 ASP 27 HA -0.00 -0.06 0.12 -0.75 4.63 3.93 1djuB1 ASP 27 HB2 -0.00 -0.05 0.06 -0.04 2.71 2.67 1djuB1 ASP 27 HB3 -0.00 0.03 0.03 -0.04 2.70 2.71 1djuB1 VAL 28 H 0.00 0.06 0.12 -0.55 8.24 7.87 1djuB1 VAL 28 HA -0.00 0.45 0.56 -0.75 4.13 4.39 1djuB1 VAL 28 HB 0.00 -0.03 -0.26 -0.04 2.12 1.79 1djuB1 VAL 28 HG13 -0.00 0.01 -0.03 -0.04 0.97 0.90 1djuB1 VAL 28 HG23 0.01 -0.06 -0.15 -0.04 0.95 0.70 1djuB1 ILE 29 H 0.00 0.72 0.41 -0.55 8.25 8.83 1djuB1 ILE 29 HA 0.01 0.08 0.85 -0.75 4.18 4.36 1djuB1 ILE 29 HB 0.01 0.02 0.24 -0.04 1.89 2.11 1djuB1 ILE 29 HG12 0.00 -0.02 -0.07 -0.04 1.49 1.36 1djuB1 ILE 29 HG13 -0.00 0.23 -0.03 -0.04 1.21 1.36 1djuB1 ILE 29 HG23 0.00 0.00 -0.09 -0.04 0.93 0.81 1djuB1 ILE 29 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.84 1djuB1 SER 30 H 0.01 0.22 0.02 -0.55 8.46 8.17 1djuB1 SER 30 HA 0.03 0.00 0.79 -0.75 4.49 4.55 1djuB1 SER 30 HB2 0.02 0.08 0.06 -0.04 3.95 4.07 1djuB1 SER 30 HB3 0.02 0.02 0.17 -0.04 3.93 4.11 1djuB1 LEU 31 H 0.05 0.65 0.35 -0.55 8.37 8.87 1djuB1 LEU 31 HA 0.05 0.19 0.92 -0.75 4.35 4.75 1djuB1 LEU 31 HB2 0.08 0.13 0.11 -0.04 1.64 1.91 1djuB1 LEU 31 HB3 0.09 -0.09 0.28 -0.04 1.64 1.87 1djuB1 LEU 31 HG 0.04 0.04 -0.20 -0.04 1.64 1.48 1djuB1 LEU 31 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.85 1djuB1 LEU 31 HD23 0.04 0.03 -0.09 -0.04 0.89 0.83 1djuB1 GLY 32 H 0.07 0.02 -0.17 -0.55 8.43 7.81 1djuB1 GLY 32 HA2 0.14 0.17 0.53 -0.51 4.01 4.33 1djuB1 GLY 32 HA3 0.10 -0.01 0.15 -0.51 4.01 3.74 1djuB1 ILE 33 H 0.08 0.13 -0.41 -0.55 8.25 7.51 1djuB1 ILE 33 HA 0.11 0.03 0.39 -0.75 4.18 3.96 1djuB1 ILE 33 HB 0.05 0.03 -0.05 -0.04 1.89 1.88 1djuB1 ILE 33 HG12 -0.01 -0.06 0.04 -0.04 1.49 1.42 1djuB1 ILE 33 HG13 -0.02 0.12 -0.00 -0.04 1.21 1.27 1djuB1 ILE 33 HG23 0.04 -0.01 -0.06 -0.04 0.93 0.86 1djuB1 ILE 33 HD13 0.03 0.03 -0.19 -0.04 0.88 0.71 1djuB1 GLY 34 H 0.19 0.15 0.08 -0.55 8.43 8.31 1djuB1 GLY 34 HA2 0.52 0.16 0.63 -0.51 4.01 4.81 1djuB1 GLY 34 HA3 0.34 -0.04 0.35 -0.51 4.01 4.16 1djuB1 GLU 35 H 0.16 0.46 -0.32 -0.55 8.60 8.36 1djuB1 GLU 35 HA 0.38 0.05 0.46 -0.75 4.29 4.43 1djuB1 GLU 35 HB2 0.16 -0.03 0.04 -0.04 2.09 2.23 1djuB1 GLU 35 HB3 0.18 0.04 -0.24 -0.04 1.99 1.93 1djuB1 GLU 35 HG2 0.10 -0.12 -0.24 -0.04 2.34 2.03 1djuB1 GLU 35 HG3 0.06 0.18 -0.41 -0.04 2.34 2.13 1djuB1 PRO 36 HA -0.27 -0.01 0.51 -0.51 4.44 4.15 1djuB1 PRO 36 HB2 0.23 0.08 0.03 -0.04 2.28 2.58 1djuB1 PRO 36 HB3 0.29 0.05 0.14 -0.04 2.02 2.46 1djuB1 PRO 36 HG2 0.19 -0.03 0.13 -0.04 2.03 2.28 1djuB1 PRO 36 HG3 0.29 0.15 0.22 -0.04 2.03 2.65 1djuB1 PRO 36 HD2 0.25 0.03 0.18 -0.04 3.68 4.10 1djuB1 PRO 36 HD3 0.48 0.10 0.09 -0.04 3.65 4.28 1djuB1 ASP 37 H -0.33 0.08 0.21 -0.55 8.40 7.81 1djuB1 ASP 37 HA -0.11 0.15 0.69 -0.75 4.63 4.60 1djuB1 ASP 37 HB2 -0.22 -0.08 0.06 -0.04 2.71 2.43 1djuB1 ASP 37 HB3 -0.21 0.38 0.11 -0.04 2.70 2.94 1djuB1 PHE 38 H -0.34 -0.06 -0.10 -0.55 8.34 7.28 1djuB1 PHE 38 HA -0.01 0.01 0.36 -0.75 4.62 4.22 1djuB1 PHE 38 HB2 0.01 0.01 -0.04 -0.04 3.15 3.08 1djuB1 PHE 38 HB3 -0.01 0.05 0.09 -0.04 3.06 3.15 1djuB1 PHE 38 HD2 -0.07 -0.00 0.03 -0.04 7.28 7.20 1djuB1 PHE 38 HE2 -0.75 0.02 0.02 -0.04 7.38 6.63 1djuB1 PHE 38 HZ -0.44 0.02 0.04 -0.04 7.32 6.90 1djuB1 ASP 39 H 0.18 0.02 0.14 -0.55 8.40 8.19 1djuB1 ASP 39 HA 0.13 0.16 0.72 -0.75 4.63 4.89 1djuB1 ASP 39 HB2 0.08 0.03 0.05 -0.04 2.71 2.84 1djuB1 ASP 39 HB3 0.09 -0.05 0.08 -0.04 2.70 2.78 1djuB1 THR 40 H 0.18 0.05 0.14 -0.55 8.28 8.10 1djuB1 THR 40 HA 0.04 0.28 0.51 -0.75 4.39 4.47 1djuB1 THR 40 HB 0.24 -0.12 0.03 -0.04 4.32 4.44 1djuB1 THR 40 HG23 -0.30 0.03 -0.08 -0.04 1.22 0.83 1djuB1 PRO 41 HA -0.01 0.03 0.43 -0.51 4.44 4.38 1djuB1 PRO 41 HB2 -0.33 -0.13 0.09 -0.04 2.28 1.87 1djuB1 PRO 41 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 1djuB1 PRO 41 HG2 -0.18 0.05 0.13 -0.04 2.03 1.99 1djuB1 PRO 41 HG3 -0.06 0.08 0.11 -0.04 2.03 2.12 1djuB1 PRO 41 HD2 -0.19 0.10 0.24 -0.04 3.68 3.79 1djuB1 PRO 41 HD3 -0.02 0.30 0.20 -0.04 3.65 4.09 1djuB1 GLN 42 H 0.02 0.18 0.19 -0.55 8.47 8.30 1djuB1 GLN 42 HA 0.02 0.14 0.34 -0.75 4.36 4.10 1djuB1 GLN 42 HB2 0.02 0.00 0.17 -0.04 2.15 2.29 1djuB1 GLN 42 HB3 0.00 0.02 -0.10 -0.04 2.02 1.90 1djuB1 GLN 42 HG2 0.02 0.05 0.08 -0.04 2.40 2.52 1djuB1 GLN 42 HG3 0.01 0.04 0.04 -0.04 2.39 2.43 1djuB1 GLN 42 HE21 0.02 0.03 -0.03 -0.04 6.97 6.96 1djuB1 GLN 42 HE22 0.00 -0.09 0.10 -0.04 7.69 7.66 1djuB1 HIS 43 H 0.12 0.11 -0.21 -0.55 8.41 7.89 1djuB1 HIS 43 HA -0.20 0.09 0.30 -0.75 4.63 4.06 1djuB1 HIS 43 HB2 -0.33 0.04 0.04 -0.04 3.26 2.97 1djuB1 HIS 43 HB3 -0.16 0.01 0.06 -0.04 3.20 3.07 1djuB1 HIS 43 HD2 0.02 0.04 -0.17 -0.04 6.97 6.81 1djuB1 HIS 43 HE1 -0.27 0.14 -0.30 -0.04 7.75 7.27 1djuB1 ILE 44 H -0.50 0.44 -0.36 -0.55 8.25 7.29 1djuB1 ILE 44 HA -0.10 0.06 0.40 -0.75 4.18 3.78 1djuB1 ILE 44 HB -0.37 0.18 0.07 -0.04 1.89 1.73 1djuB1 ILE 44 HG12 -0.62 -0.01 -0.02 -0.04 1.49 0.79 1djuB1 ILE 44 HG13 -1.08 -0.09 -0.01 -0.04 1.21 -0.02 1djuB1 ILE 44 HG23 -0.53 0.00 -0.14 -0.04 0.93 0.22 1djuB1 ILE 44 HD13 -0.84 0.03 0.03 -0.04 0.88 0.05 1djuB1 LYS 45 H 0.00 0.40 -0.09 -0.55 8.42 8.17 1djuB1 LYS 45 HA 0.46 0.01 0.32 -0.75 4.32 4.36 1djuB1 LYS 45 HB2 0.07 0.16 0.12 -0.04 1.87 2.19 1djuB1 LYS 45 HB3 0.13 -0.03 0.03 -0.04 1.79 1.87 1djuB1 LYS 45 HG2 0.39 -0.04 0.00 -0.04 1.46 1.77 1djuB1 LYS 45 HG3 0.17 0.13 -0.10 -0.04 1.46 1.62 1djuB1 LYS 45 HD2 0.08 -0.03 -0.00 -0.04 1.69 1.69 1djuB1 LYS 45 HD3 0.09 -0.02 -0.00 -0.04 1.68 1.71 1djuB1 LYS 45 HE2 0.17 -0.04 0.01 -0.04 2.99 3.09 1djuB1 LYS 45 HE3 0.16 0.17 -0.01 -0.04 2.99 3.27 1djuB1 GLU 46 H -0.03 0.39 -0.38 -0.55 8.60 8.04 1djuB1 GLU 46 HA 0.03 0.04 0.49 -0.75 4.29 4.10 1djuB1 GLU 46 HB2 -0.17 0.10 0.06 -0.04 2.09 2.04 1djuB1 GLU 46 HB3 -0.06 -0.03 0.02 -0.04 1.99 1.89 1djuB1 GLU 46 HG2 -0.03 0.19 -0.02 -0.04 2.34 2.44 1djuB1 GLU 46 HG3 -0.05 -0.03 -0.05 -0.04 2.34 2.17 1djuB1 TYR 47 H -0.01 0.48 -0.08 -0.55 8.29 8.13 1djuB1 TYR 47 HA 0.13 0.03 0.53 -0.75 4.56 4.49 1djuB1 TYR 47 HB2 0.00 0.19 0.26 -0.04 3.06 3.47 1djuB1 TYR 47 HB3 0.05 -0.09 0.08 -0.04 2.98 2.98 1djuB1 TYR 47 HD2 -0.04 -0.03 -0.01 -0.04 7.15 7.02 1djuB1 TYR 47 HE2 0.05 -0.03 -0.12 -0.04 6.85 6.71 1djuB1 ALA 48 H 0.30 0.41 -0.32 -0.55 8.40 8.24 1djuB1 ALA 48 HA 0.38 0.05 0.42 -0.75 4.34 4.44 1djuB1 ALA 48 HB3 0.40 0.05 0.05 -0.04 1.41 1.87 1djuB1 LYS 49 H 0.12 0.43 -0.03 -0.55 8.42 8.39 1djuB1 LYS 49 HA -0.02 0.03 0.50 -0.75 4.32 4.07 1djuB1 LYS 49 HB2 0.04 0.09 0.19 -0.04 1.87 2.15 1djuB1 LYS 49 HB3 -0.00 -0.02 0.04 -0.04 1.79 1.77 1djuB1 LYS 49 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 1djuB1 LYS 49 HG3 0.05 0.24 0.13 -0.04 1.46 1.83 1djuB1 LYS 49 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1djuB1 LYS 49 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 1djuB1 LYS 49 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1djuB1 LYS 49 HE3 0.02 -0.00 -0.09 -0.04 2.99 2.88 1djuB1 GLU 50 H 0.12 0.54 -0.22 -0.55 8.60 8.49 1djuB1 GLU 50 HA 0.03 0.03 0.54 -0.75 4.29 4.13 1djuB1 GLU 50 HB2 0.12 0.00 0.11 -0.04 2.09 2.28 1djuB1 GLU 50 HB3 0.25 0.15 0.18 -0.04 1.99 2.53 1djuB1 GLU 50 HG2 0.18 0.01 -0.33 -0.04 2.34 2.17 1djuB1 GLU 50 HG3 0.09 -0.04 -0.03 -0.04 2.34 2.33 1djuB1 ALA 51 H 0.14 0.50 -0.13 -0.55 8.40 8.37 1djuB1 ALA 51 HA -0.46 0.01 0.44 -0.75 4.34 3.57 1djuB1 ALA 51 HB3 0.08 0.02 0.16 -0.04 1.41 1.64 1djuB1 LEU 52 H -0.06 0.43 -0.31 -0.55 8.37 7.88 1djuB1 LEU 52 HA -0.29 -0.02 0.35 -0.75 4.35 3.63 1djuB1 LEU 52 HB2 -0.17 0.16 0.22 -0.04 1.64 1.81 1djuB1 LEU 52 HB3 -0.25 -0.02 0.00 -0.04 1.64 1.34 1djuB1 LEU 52 HG -0.76 0.03 0.02 -0.04 1.64 0.88 1djuB1 LEU 52 HD13 -0.30 -0.02 -0.03 -0.04 0.93 0.55 1djuB1 LEU 52 HD23 -0.96 -0.01 -0.02 -0.04 0.89 -0.14 1djuB1 ASP 53 H -0.07 0.52 -0.04 -0.55 8.40 8.26 1djuB1 ASP 53 HA -0.07 0.03 0.40 -0.75 4.63 4.23 1djuB1 ASP 53 HB2 -0.03 0.07 0.18 -0.04 2.71 2.89 1djuB1 ASP 53 HB3 -0.03 -0.04 0.06 -0.04 2.70 2.65 1djuB1 LYS 54 H -0.09 0.45 -0.34 -0.55 8.42 7.89 1djuB1 LYS 54 HA -0.05 0.06 0.56 -0.75 4.32 4.14 1djuB1 LYS 54 HB2 -0.20 0.06 0.12 -0.04 1.87 1.81 1djuB1 LYS 54 HB3 -0.11 -0.08 0.12 -0.04 1.79 1.68 1djuB1 LYS 54 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.36 1djuB1 LYS 54 HG3 -0.05 0.05 0.01 -0.04 1.46 1.43 1djuB1 LYS 54 HD2 0.02 -0.05 -0.08 -0.04 1.69 1.54 1djuB1 LYS 54 HD3 -0.26 -0.01 -0.20 -0.04 1.68 1.17 1djuB1 LYS 54 HE2 -0.26 -0.06 -0.03 -0.04 2.99 2.60 1djuB1 LYS 54 HE3 -0.10 0.01 0.00 -0.04 2.99 2.86 1djuB1 GLY 55 H -0.09 0.50 -0.49 -0.55 8.43 7.81 1djuB1 GLY 55 HA2 -0.06 0.05 0.24 -0.51 4.01 3.73 1djuB1 GLY 55 HA3 -0.01 0.03 0.29 -0.51 4.01 3.81 1djuB1 LEU 56 H -0.06 0.52 -0.09 -0.55 8.37 8.19 1djuB1 LEU 56 HA 0.05 0.03 0.44 -0.75 4.35 4.12 1djuB1 LEU 56 HB2 -0.07 0.23 0.09 -0.04 1.64 1.86 1djuB1 LEU 56 HB3 0.07 -0.15 0.01 -0.04 1.64 1.52 1djuB1 LEU 56 HG -0.01 -0.05 -0.05 -0.04 1.64 1.48 1djuB1 LEU 56 HD13 -0.06 0.04 -0.19 -0.04 0.93 0.68 1djuB1 LEU 56 HD23 -0.44 -0.01 0.01 -0.04 0.89 0.41 1djuB1 THR 57 H 0.03 0.36 0.33 -0.55 8.28 8.45 1djuB1 THR 57 HA 0.09 0.02 0.60 -0.75 4.39 4.36 1djuB1 THR 57 HB -0.10 -0.03 -0.57 -0.04 4.32 3.57 1djuB1 THR 57 HG23 -0.39 0.01 -0.08 -0.04 1.22 0.72 1djuB1 HIS 58 H 0.08 -0.02 0.15 -0.55 8.41 8.07 1djuB1 HIS 58 HA -0.11 0.19 0.75 -0.75 4.63 4.70 1djuB1 HIS 58 HB2 0.01 -0.00 0.12 -0.04 3.26 3.34 1djuB1 HIS 58 HB3 -0.01 0.01 0.17 -0.04 3.20 3.33 1djuB1 HIS 58 HD2 -0.01 0.09 0.12 -0.04 6.97 7.12 1djuB1 HIS 58 HE1 -0.03 -0.00 0.00 -0.04 7.75 7.68 1djuB1 TYR 59 H 0.01 0.09 0.15 -0.55 8.29 7.99 1djuB1 TYR 59 HA 0.04 0.06 0.40 -0.75 4.56 4.32 1djuB1 TYR 59 HB2 0.05 -0.06 0.04 -0.04 3.06 3.05 1djuB1 TYR 59 HB3 0.03 0.16 -0.04 -0.04 2.98 3.09 1djuB1 TYR 59 HD2 0.03 -0.00 0.03 -0.04 7.15 7.17 1djuB1 TYR 59 HE2 0.03 0.01 0.01 -0.04 6.85 6.86 1djuB1 GLY 60 H 0.17 0.18 0.11 -0.55 8.43 8.35 1djuB1 GLY 60 HA2 0.09 0.18 0.86 -0.51 4.01 4.63 1djuB1 GLY 60 HA3 0.08 -0.04 0.27 -0.51 4.01 3.81 1djuB1 PRO 61 HA 0.01 0.07 0.48 -0.51 4.44 4.50 1djuB1 PRO 61 HB2 0.02 0.12 0.00 -0.04 2.28 2.38 1djuB1 PRO 61 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 1djuB1 PRO 61 HG2 0.03 -0.03 0.08 -0.04 2.03 2.07 1djuB1 PRO 61 HG3 0.03 0.08 0.07 -0.04 2.03 2.16 1djuB1 PRO 61 HD2 0.04 -0.00 0.02 -0.04 3.68 3.70 1djuB1 PRO 61 HD3 0.05 0.15 0.17 -0.04 3.65 3.97 1djuB1 ASN 62 H -0.02 0.13 0.19 -0.55 8.53 8.29 1djuB1 ASN 62 HA -0.02 0.30 0.53 -0.75 4.76 4.82 1djuB1 ASN 62 HB2 -0.03 -0.09 0.09 -0.04 2.88 2.81 1djuB1 ASN 62 HB3 -0.04 0.06 0.10 -0.04 2.79 2.87 1djuB1 ASN 62 HD21 -0.13 -0.07 0.06 -0.04 7.03 6.85 1djuB1 ASN 62 HD22 -0.08 0.60 0.15 -0.04 7.74 8.37 1djuB1 ILE 63 H 0.00 0.02 -0.17 -0.55 8.25 7.55 1djuB1 ILE 63 HA 0.01 0.10 0.53 -0.75 4.18 4.06 1djuB1 ILE 63 HB 0.01 -0.03 0.07 -0.04 1.89 1.90 1djuB1 ILE 63 HG12 0.02 0.02 0.19 -0.04 1.49 1.68 1djuB1 ILE 63 HG13 0.01 -0.05 0.06 -0.04 1.21 1.20 1djuB1 ILE 63 HG23 0.01 -0.00 -0.06 -0.04 0.93 0.84 1djuB1 ILE 63 HD13 0.02 0.00 -0.05 -0.04 0.88 0.81 1djuB1 GLY 64 H 0.02 0.38 -0.53 -0.55 8.43 7.74 1djuB1 GLY 64 HA2 0.03 0.05 0.27 -0.51 4.01 3.84 1djuB1 GLY 64 HA3 0.03 0.07 0.81 -0.51 4.01 4.41 1djuB1 LEU 65 H 0.03 0.10 0.09 -0.55 8.37 8.04 1djuB1 LEU 65 HA 0.03 0.13 0.46 -0.75 4.35 4.22 1djuB1 LEU 65 HB2 0.03 -0.12 0.06 -0.04 1.64 1.56 1djuB1 LEU 65 HB3 0.04 -0.09 0.03 -0.04 1.64 1.58 1djuB1 LEU 65 HG 0.04 0.04 0.06 -0.04 1.64 1.74 1djuB1 LEU 65 HD13 0.09 0.02 -0.09 -0.04 0.93 0.91 1djuB1 LEU 65 HD23 0.06 0.03 0.02 -0.04 0.89 0.96 1djuB1 LEU 66 H 0.02 0.19 0.19 -0.55 8.37 8.23 1djuB1 LEU 66 HA 0.01 0.19 0.33 -0.75 4.35 4.13 1djuB1 LEU 66 HB2 0.01 0.09 0.14 -0.04 1.64 1.84 1djuB1 LEU 66 HB3 0.02 -0.03 0.12 -0.04 1.64 1.70 1djuB1 LEU 66 HG 0.00 -0.04 -0.15 -0.04 1.64 1.41 1djuB1 LEU 66 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 1djuB1 LEU 66 HD23 0.01 0.01 -0.02 -0.04 0.89 0.86 1djuB1 GLU 67 H 0.02 0.10 -0.15 -0.55 8.60 8.02 1djuB1 GLU 67 HA -0.00 0.09 0.25 -0.75 4.29 3.87 1djuB1 GLU 67 HB2 0.00 -0.01 -0.00 -0.04 2.09 2.03 1djuB1 GLU 67 HB3 -0.02 0.06 0.01 -0.04 1.99 2.00 1djuB1 GLU 67 HG2 0.05 0.07 0.01 -0.04 2.34 2.43 1djuB1 GLU 67 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 1djuB1 LEU 68 H 0.00 0.07 -0.36 -0.55 8.37 7.54 1djuB1 LEU 68 HA -0.03 0.03 0.35 -0.75 4.35 3.95 1djuB1 LEU 68 HB2 -0.02 0.03 0.04 -0.04 1.64 1.65 1djuB1 LEU 68 HB3 -0.00 0.13 0.08 -0.04 1.64 1.81 1djuB1 LEU 68 HG 0.01 0.03 -0.18 -0.04 1.64 1.46 1djuB1 LEU 68 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1djuB1 LEU 68 HD23 -0.04 0.00 0.03 -0.04 0.89 0.84 1djuB1 ARG 69 H -0.01 0.50 -0.19 -0.55 8.46 8.21 1djuB1 ARG 69 HA -0.05 -0.02 0.21 -0.75 4.34 3.73 1djuB1 ARG 69 HB2 -0.00 0.02 0.09 -0.04 1.90 1.97 1djuB1 ARG 69 HB3 -0.01 0.01 0.03 -0.04 1.80 1.80 1djuB1 ARG 69 HG2 0.01 0.04 -0.21 -0.04 1.67 1.46 1djuB1 ARG 69 HG3 0.00 -0.17 -0.18 -0.04 1.67 1.28 1djuB1 ARG 69 HD2 0.02 0.11 -0.41 -0.04 3.22 2.90 1djuB1 ARG 69 HD3 0.01 0.01 -0.76 -0.04 3.22 2.43 1djuB1 GLU 70 H -0.02 0.62 -0.17 -0.55 8.60 8.49 1djuB1 GLU 70 HA -0.03 0.02 0.50 -0.75 4.29 4.03 1djuB1 GLU 70 HB2 -0.02 0.10 0.13 -0.04 2.09 2.27 1djuB1 GLU 70 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 1djuB1 GLU 70 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.27 1djuB1 GLU 70 HG3 -0.01 0.06 0.01 -0.04 2.34 2.36 1djuB1 ALA 71 H -0.03 0.47 -0.17 -0.55 8.40 8.12 1djuB1 ALA 71 HA -0.01 0.02 0.38 -0.75 4.34 3.97 1djuB1 ALA 71 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1djuB1 ILE 72 H -0.08 0.63 -0.06 -0.55 8.25 8.18 1djuB1 ILE 72 HA -0.24 -0.02 0.37 -0.75 4.18 3.53 1djuB1 ILE 72 HB -0.21 0.14 0.04 -0.04 1.89 1.82 1djuB1 ILE 72 HG12 -0.92 -0.08 -0.12 -0.04 1.49 0.33 1djuB1 ILE 72 HG13 -0.15 0.05 -0.05 -0.04 1.21 1.03 1djuB1 ILE 72 HG23 -0.65 -0.01 -0.24 -0.04 0.93 -0.01 1djuB1 ILE 72 HD13 -0.17 -0.02 -0.24 -0.04 0.88 0.41 1djuB1 ALA 73 H -0.07 0.49 -0.33 -0.55 8.40 7.95 1djuB1 ALA 73 HA -0.05 -0.02 0.27 -0.75 4.34 3.78 1djuB1 ALA 73 HB3 -0.04 0.05 0.16 -0.04 1.41 1.54 1djuB1 GLU 74 H -0.04 0.42 -0.14 -0.55 8.60 8.30 1djuB1 GLU 74 HA -0.04 0.03 0.53 -0.75 4.29 4.06 1djuB1 GLU 74 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.09 1djuB1 GLU 74 HB3 -0.02 0.12 0.17 -0.04 1.99 2.22 1djuB1 GLU 74 HG2 0.00 0.09 0.03 -0.04 2.34 2.42 1djuB1 GLU 74 HG3 -0.02 -0.04 -0.27 -0.04 2.34 1.96 1djuB1 LYS 75 H -0.02 0.53 -0.04 -0.55 8.42 8.33 1djuB1 LYS 75 HA -0.06 -0.02 0.42 -0.75 4.32 3.92 1djuB1 LYS 75 HB2 0.06 0.03 0.11 -0.04 1.87 2.03 1djuB1 LYS 75 HB3 -0.03 0.13 0.19 -0.04 1.79 2.04 1djuB1 LYS 75 HG2 -0.00 -0.05 -0.05 -0.04 1.46 1.31 1djuB1 LYS 75 HG3 0.14 -0.03 -0.04 -0.04 1.46 1.49 1djuB1 LYS 75 HD2 -0.04 -0.00 -0.10 -0.04 1.69 1.51 1djuB1 LYS 75 HD3 0.02 0.05 -0.50 -0.04 1.68 1.21 1djuB1 LYS 75 HE2 0.12 -0.03 -0.10 -0.04 2.99 2.94 1djuB1 LYS 75 HE3 0.23 -0.05 -0.14 -0.04 2.99 2.99 1djuB1 LEU 76 H -0.04 0.63 -0.19 -0.55 8.37 8.23 1djuB1 LEU 76 HA 0.01 -0.05 0.32 -0.75 4.35 3.87 1djuB1 LEU 76 HB2 -0.02 0.14 0.07 -0.04 1.64 1.79 1djuB1 LEU 76 HB3 0.02 0.00 -0.08 -0.04 1.64 1.54 1djuB1 LEU 76 HG 0.01 0.05 -0.09 -0.04 1.64 1.57 1djuB1 LEU 76 HD13 0.09 -0.01 -0.20 -0.04 0.93 0.76 1djuB1 LEU 76 HD23 0.17 -0.03 -0.12 -0.04 0.89 0.86 1djuB1 LYS 77 H -0.04 0.44 -0.21 -0.55 8.42 8.05 1djuB1 LYS 77 HA -0.04 0.10 0.36 -0.75 4.32 3.99 1djuB1 LYS 77 HB2 -0.04 0.17 0.25 -0.04 1.87 2.20 1djuB1 LYS 77 HB3 -0.04 -0.01 0.13 -0.04 1.79 1.83 1djuB1 LYS 77 HG2 -0.04 -0.03 -0.03 -0.04 1.46 1.32 1djuB1 LYS 77 HG3 -0.05 -0.04 -0.00 -0.04 1.46 1.32 1djuB1 LYS 77 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 1djuB1 LYS 77 HD3 -0.04 0.00 -0.09 -0.04 1.68 1.52 1djuB1 LYS 77 HE2 -0.04 -0.04 -0.05 -0.04 2.99 2.82 1djuB1 LYS 77 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.85 1djuB1 LYS 78 H -0.05 0.66 0.07 -0.55 8.42 8.54 1djuB1 LYS 78 HA -0.05 0.05 0.32 -0.75 4.32 3.88 1djuB1 LYS 78 HB2 -0.09 0.05 0.14 -0.04 1.87 1.93 1djuB1 LYS 78 HB3 -0.10 -0.02 -0.05 -0.04 1.79 1.58 1djuB1 LYS 78 HG2 -0.05 -0.03 0.01 -0.04 1.46 1.35 1djuB1 LYS 78 HG3 -0.05 0.04 0.05 -0.04 1.46 1.46 1djuB1 LYS 78 HD2 -0.07 -0.00 -0.05 -0.04 1.69 1.52 1djuB1 LYS 78 HD3 -0.09 -0.00 -0.03 -0.04 1.68 1.52 1djuB1 LYS 78 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1djuB1 LYS 78 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1djuB1 GLN 79 H -0.08 0.60 0.08 -0.55 8.47 8.53 1djuB1 GLN 79 HA -0.09 0.13 0.72 -0.75 4.36 4.36 1djuB1 GLN 79 HB2 -0.07 0.03 -0.00 -0.04 2.15 2.06 1djuB1 GLN 79 HB3 -0.11 -0.04 0.06 -0.04 2.02 1.89 1djuB1 GLN 79 HG2 -0.23 -0.01 -0.02 -0.04 2.40 2.10 1djuB1 GLN 79 HG3 -0.17 0.03 0.12 -0.04 2.39 2.33 1djuB1 GLN 79 HE21 -1.61 -0.04 -0.00 -0.04 6.97 5.27 1djuB1 GLN 79 HE22 -0.84 0.00 -0.00 -0.04 7.69 6.81 1djuB1 ASN 80 H -0.03 0.29 -0.19 -0.55 8.53 8.06 1djuB1 ASN 80 HA -0.00 0.26 1.06 -0.75 4.76 5.33 1djuB1 ASN 80 HB2 0.02 0.18 0.11 -0.04 2.88 3.15 1djuB1 ASN 80 HB3 0.03 -0.13 0.06 -0.04 2.79 2.71 1djuB1 ASN 80 HD21 -0.01 -0.04 -0.16 -0.04 7.03 6.78 1djuB1 ASN 80 HD22 0.11 0.03 -0.14 -0.04 7.74 7.70 1djuB1 GLY 81 H -0.02 0.34 -0.11 -0.55 8.43 8.10 1djuB1 GLY 81 HA2 -0.02 0.12 0.34 -0.51 4.01 3.95 1djuB1 GLY 81 HA3 -0.00 -0.02 0.44 -0.51 4.01 3.92 1djuB1 ILE 82 H -0.01 0.42 -0.24 -0.55 8.25 7.87 1djuB1 ILE 82 HA -0.01 0.13 0.49 -0.75 4.18 4.05 1djuB1 ILE 82 HB 0.03 -0.02 -0.10 -0.04 1.89 1.77 1djuB1 ILE 82 HG12 0.08 -0.03 -0.40 -0.04 1.49 1.10 1djuB1 ILE 82 HG13 0.04 0.18 -0.31 -0.04 1.21 1.07 1djuB1 ILE 82 HG23 0.08 0.00 -0.33 -0.04 0.93 0.64 1djuB1 ILE 82 HD13 0.08 -0.04 -0.12 -0.04 0.88 0.76 1djuB1 GLU 83 H -0.18 0.22 0.08 -0.55 8.60 8.17 1djuB1 GLU 83 HA -0.11 0.16 0.73 -0.75 4.29 4.31 1djuB1 GLU 83 HB2 -0.10 0.05 -0.02 -0.04 2.09 1.97 1djuB1 GLU 83 HB3 -0.18 -0.03 0.09 -0.04 1.99 1.83 1djuB1 GLU 83 HG2 -0.11 -0.04 -0.14 -0.04 2.34 2.00 1djuB1 GLU 83 HG3 -0.08 0.04 0.01 -0.04 2.34 2.26 1djuB1 ALA 84 H -0.11 0.33 0.12 -0.55 8.40 8.19 1djuB1 ALA 84 HA -0.34 0.16 0.84 -0.75 4.34 4.25 1djuB1 ALA 84 HB3 -0.02 0.02 -0.21 -0.04 1.41 1.17 1djuB1 ASP 85 H -0.05 0.17 0.08 -0.55 8.40 8.05 1djuB1 ASP 85 HA -0.03 0.22 0.54 -0.75 4.63 4.61 1djuB1 ASP 85 HB2 -0.02 0.10 0.06 -0.04 2.71 2.81 1djuB1 ASP 85 HB3 0.01 -0.03 0.20 -0.04 2.70 2.84 1djuB1 PRO 86 HA -0.00 0.10 0.23 -0.51 4.44 4.26 1djuB1 PRO 86 HB2 -0.01 0.00 -0.18 -0.04 2.28 2.05 1djuB1 PRO 86 HB3 -0.02 0.17 -0.19 -0.04 2.02 1.94 1djuB1 PRO 86 HG2 -0.01 -0.02 0.03 -0.04 2.03 1.99 1djuB1 PRO 86 HG3 -0.02 0.06 0.06 -0.04 2.03 2.10 1djuB1 PRO 86 HD2 -0.02 0.05 0.28 -0.04 3.68 3.95 1djuB1 PRO 86 HD3 -0.03 0.29 0.26 -0.04 3.65 4.14 1djuB1 LYS 87 H 0.00 0.01 -0.44 -0.55 8.42 7.44 1djuB1 LYS 87 HA 0.01 0.14 0.60 -0.75 4.32 4.32 1djuB1 LYS 87 HB2 0.01 -0.06 0.05 -0.04 1.87 1.83 1djuB1 LYS 87 HB3 0.01 0.05 -0.01 -0.04 1.79 1.81 1djuB1 LYS 87 HG2 0.01 0.04 0.01 -0.04 1.46 1.47 1djuB1 LYS 87 HG3 0.00 -0.06 -0.14 -0.04 1.46 1.22 1djuB1 LYS 87 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1djuB1 LYS 87 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1djuB1 LYS 87 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.91 1djuB1 LYS 87 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 1djuB1 THR 88 H 0.02 0.09 -0.03 -0.55 8.28 7.81 1djuB1 THR 88 HA 0.03 0.29 1.02 -0.75 4.39 4.98 1djuB1 THR 88 HB 0.05 -0.01 0.12 -0.04 4.32 4.44 1djuB1 THR 88 HG23 0.03 -0.00 -0.13 -0.04 1.22 1.07 1djuB1 GLU 89 H 0.04 0.51 0.14 -0.55 8.60 8.75 1djuB1 GLU 89 HA 0.06 0.30 0.94 -0.75 4.29 4.84 1djuB1 GLU 89 HB2 0.09 -0.13 0.08 -0.04 2.09 2.09 1djuB1 GLU 89 HB3 0.29 0.07 0.21 -0.04 1.99 2.52 1djuB1 GLU 89 HG2 0.18 0.04 0.04 -0.04 2.34 2.56 1djuB1 GLU 89 HG3 0.09 -0.14 -0.30 -0.04 2.34 1.95 1djuB1 ILE 90 H 0.04 0.23 -0.06 -0.55 8.25 7.90 1djuB1 ILE 90 HA 0.08 0.36 0.96 -0.75 4.18 4.83 1djuB1 ILE 90 HB 0.01 -0.01 -0.02 -0.04 1.89 1.84 1djuB1 ILE 90 HG12 0.06 0.04 -0.11 -0.04 1.49 1.44 1djuB1 ILE 90 HG13 0.05 -0.10 -0.70 -0.04 1.21 0.42 1djuB1 ILE 90 HG23 -0.00 0.00 -0.16 -0.04 0.93 0.72 1djuB1 ILE 90 HD13 -0.03 -0.02 -0.25 -0.04 0.88 0.54 1djuB1 MET 91 H 0.09 0.48 0.28 -0.55 8.47 8.76 1djuB1 MET 91 HA 0.03 0.31 0.85 -0.75 4.52 4.96 1djuB1 MET 91 HB2 0.01 0.02 -0.16 -0.04 2.15 1.98 1djuB1 MET 91 HB3 0.02 -0.12 -0.08 -0.04 2.03 1.81 1djuB1 MET 91 HG2 0.01 0.11 -0.37 -0.04 2.63 2.34 1djuB1 MET 91 HG3 0.01 0.03 0.08 -0.04 2.56 2.65 1djuB1 MET 91 HE3 -0.02 -0.03 -0.19 -0.04 2.10 1.81 1djuB1 VAL 92 H 0.05 0.77 0.27 -0.55 8.24 8.77 1djuB1 VAL 92 HA 0.16 0.12 0.86 -0.75 4.13 4.52 1djuB1 VAL 92 HB 0.05 0.02 0.12 -0.04 2.12 2.27 1djuB1 VAL 92 HG13 0.10 0.01 0.07 -0.04 0.97 1.11 1djuB1 VAL 92 HG23 0.05 0.00 -0.04 -0.04 0.95 0.93 1djuB1 LEU 93 H 0.10 0.49 0.23 -0.55 8.37 8.64 1djuB1 LEU 93 HA 0.00 0.23 0.66 -0.75 4.35 4.48 1djuB1 LEU 93 HB2 -0.00 -0.09 -0.39 -0.04 1.64 1.11 1djuB1 LEU 93 HB3 -0.04 0.15 -0.30 -0.04 1.64 1.41 1djuB1 LEU 93 HG -0.09 -0.04 -0.27 -0.04 1.64 1.20 1djuB1 LEU 93 HD13 -0.04 0.04 -0.36 -0.04 0.93 0.52 1djuB1 LEU 93 HD23 -0.10 -0.02 -0.31 -0.04 0.89 0.42 1djuB1 LEU 94 H -0.01 0.22 -0.00 -0.55 8.37 8.03 1djuB1 LEU 94 HA 0.04 0.42 0.71 -0.75 4.35 4.77 1djuB1 LEU 94 HB2 -0.00 -0.02 0.17 -0.04 1.64 1.74 1djuB1 LEU 94 HB3 0.02 0.02 0.13 -0.04 1.64 1.77 1djuB1 LEU 94 HG 0.02 -0.01 -0.10 -0.04 1.64 1.50 1djuB1 LEU 94 HD13 0.00 0.02 -0.23 -0.04 0.93 0.68 1djuB1 LEU 94 HD23 0.01 0.03 0.07 -0.04 0.89 0.97 1djuB1 GLY 95 H 0.06 0.25 -0.57 -0.55 8.43 7.63 1djuB1 GLY 95 HA2 0.05 -0.05 0.01 -0.51 4.01 3.51 1djuB1 GLY 95 HA3 0.04 0.17 0.45 -0.51 4.01 4.16 1djuB1 ALA 96 H -0.04 0.13 0.03 -0.55 8.40 7.97 1djuB1 ALA 96 HA -0.19 0.15 0.44 -0.75 4.34 3.99 1djuB1 ALA 96 HB3 -0.16 0.03 -0.02 -0.04 1.41 1.22 1djuB1 ASN 97 H -0.00 0.05 -0.32 -0.55 8.53 7.72 1djuB1 ASN 97 HA 0.14 0.05 0.29 -0.75 4.76 4.48 1djuB1 ASN 97 HB2 0.16 -0.05 0.05 -0.04 2.88 3.00 1djuB1 ASN 97 HB3 0.07 0.12 -0.01 -0.04 2.79 2.92 1djuB1 ASN 97 HD21 0.09 0.03 -0.05 -0.04 7.03 7.06 1djuB1 ASN 97 HD22 0.08 0.06 -0.08 -0.04 7.74 7.76 1djuB1 GLN 98 H -0.10 0.32 -0.52 -0.55 8.47 7.62 1djuB1 GLN 98 HA -0.09 0.07 0.25 -0.75 4.36 3.84 1djuB1 GLN 98 HB2 -0.12 0.04 -0.15 -0.04 2.15 1.88 1djuB1 GLN 98 HB3 -0.15 0.01 -0.07 -0.04 2.02 1.77 1djuB1 GLN 98 HG2 -0.06 0.00 -0.01 -0.04 2.40 2.29 1djuB1 GLN 98 HG3 -0.04 0.29 -0.02 -0.04 2.39 2.59 1djuB1 GLN 98 HE21 -0.05 -0.03 -0.01 -0.04 6.97 6.84 1djuB1 GLN 98 HE22 -0.07 0.03 -0.02 -0.04 7.69 7.59 1djuB1 ALA 99 H -0.41 0.46 -0.55 -0.55 8.40 7.35 1djuB1 ALA 99 HA -0.22 0.07 0.17 -0.75 4.34 3.60 1djuB1 ALA 99 HB3 -0.48 0.02 -0.03 -0.04 1.41 0.87 1djuB1 PHE 100 H -0.50 0.30 -0.35 -0.55 8.34 7.24 1djuB1 PHE 100 HA 0.01 0.08 0.28 -0.75 4.62 4.25 1djuB1 PHE 100 HB2 0.09 0.05 0.03 -0.04 3.15 3.27 1djuB1 PHE 100 HB3 0.11 0.05 -0.06 -0.04 3.06 3.12 1djuB1 PHE 100 HD2 0.10 0.07 -0.08 -0.04 7.28 7.33 1djuB1 PHE 100 HE2 0.14 -0.05 -0.14 -0.04 7.38 7.29 1djuB1 PHE 100 HZ 0.12 -0.09 -0.11 -0.04 7.32 7.19 1djuB1 LEU 101 H 0.06 0.14 -0.09 -0.55 8.37 7.93 1djuB1 LEU 101 HA 0.05 0.16 0.37 -0.75 4.35 4.17 1djuB1 LEU 101 HB2 0.03 -0.02 0.05 -0.04 1.64 1.66 1djuB1 LEU 101 HB3 -0.07 -0.02 0.08 -0.04 1.64 1.59 1djuB1 LEU 101 HG -0.04 0.04 -0.32 -0.04 1.64 1.28 1djuB1 LEU 101 HD13 0.09 0.02 -0.08 -0.04 0.93 0.92 1djuB1 LEU 101 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1djuB1 MET 102 H -0.17 0.41 -0.14 -0.55 8.47 8.02 1djuB1 MET 102 HA -0.27 0.11 0.30 -0.75 4.52 3.91 1djuB1 MET 102 HB2 -0.22 0.06 -0.00 -0.04 2.15 1.94 1djuB1 MET 102 HB3 -0.23 0.01 -0.06 -0.04 2.03 1.70 1djuB1 MET 102 HG2 -1.36 0.03 -0.08 -0.04 2.63 1.18 1djuB1 MET 102 HG3 -0.50 -0.06 -0.00 -0.04 2.56 1.96 1djuB1 MET 102 HE3 -0.29 0.04 -0.14 -0.04 2.10 1.67 1djuB1 GLY 103 H -0.07 0.51 -0.28 -0.55 8.43 8.04 1djuB1 GLY 103 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.79 1djuB1 GLY 103 HA3 0.00 0.07 0.26 -0.51 4.01 3.83 1djuB1 LEU 104 H 0.02 0.53 -0.17 -0.55 8.37 8.20 1djuB1 LEU 104 HA -0.37 -0.02 0.37 -0.75 4.35 3.58 1djuB1 LEU 104 HB2 -0.01 0.41 0.17 -0.04 1.64 2.17 1djuB1 LEU 104 HB3 -0.11 0.04 -0.05 -0.04 1.64 1.48 1djuB1 LEU 104 HG -0.12 -0.01 -0.09 -0.04 1.64 1.38 1djuB1 LEU 104 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.72 1djuB1 LEU 104 HD23 0.05 0.00 -0.21 -0.04 0.89 0.69 1djuB1 SER 105 H 0.01 0.43 -0.36 -0.55 8.46 8.00 1djuB1 SER 105 HA 0.02 0.09 0.37 -0.75 4.49 4.21 1djuB1 SER 105 HB2 0.25 0.10 0.11 -0.04 3.95 4.36 1djuB1 SER 105 HB3 0.29 -0.07 0.08 -0.04 3.93 4.18 1djuB1 ALA 106 H 0.08 0.40 -0.55 -0.55 8.40 7.78 1djuB1 ALA 106 HA 0.17 0.03 0.56 -0.75 4.34 4.35 1djuB1 ALA 106 HB3 0.11 -0.01 0.10 -0.04 1.41 1.57 1djuB1 PHE 107 H -0.07 0.34 -0.07 -0.55 8.34 7.99 1djuB1 PHE 107 HA 0.21 0.19 0.99 -0.75 4.62 5.26 1djuB1 PHE 107 HB2 0.26 -0.04 0.01 -0.04 3.15 3.34 1djuB1 PHE 107 HB3 0.44 -0.03 -0.33 -0.04 3.06 3.09 1djuB1 PHE 107 HD2 0.06 -0.02 -0.17 -0.04 7.28 7.11 1djuB1 PHE 107 HE2 0.02 -0.05 -0.20 -0.04 7.38 7.11 1djuB1 PHE 107 HZ 0.03 -0.09 -0.13 -0.04 7.32 7.09 1djuB1 LEU 108 H -0.46 0.48 0.20 -0.55 8.37 8.05 1djuB1 LEU 108 HA -0.15 -0.03 0.31 -0.75 4.35 3.72 1djuB1 LEU 108 HB2 -0.39 0.20 0.05 -0.04 1.64 1.46 1djuB1 LEU 108 HB3 -0.14 0.08 -0.27 -0.04 1.64 1.27 1djuB1 LEU 108 HG -0.42 -0.08 -0.07 -0.04 1.64 1.04 1djuB1 LEU 108 HD13 -0.08 -0.00 -0.22 -0.04 0.93 0.58 1djuB1 LEU 108 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.70 1djuB1 LYS 109 H 0.02 0.08 0.16 -0.55 8.42 8.13 1djuB1 LYS 109 HA 0.02 0.23 0.90 -0.75 4.32 4.71 1djuB1 LYS 109 HB2 0.05 0.00 0.08 -0.04 1.87 1.96 1djuB1 LYS 109 HB3 0.03 0.01 0.01 -0.04 1.79 1.80 1djuB1 LYS 109 HG2 0.03 -0.08 0.03 -0.04 1.46 1.40 1djuB1 LYS 109 HG3 0.03 0.09 0.02 -0.04 1.46 1.56 1djuB1 LYS 109 HD2 0.07 0.03 -0.12 -0.04 1.69 1.62 1djuB1 LYS 109 HD3 0.09 0.13 -0.08 -0.04 1.68 1.77 1djuB1 LYS 109 HE2 0.04 -0.03 0.00 -0.04 2.99 2.97 1djuB1 LYS 109 HE3 0.03 -0.06 -0.01 -0.04 2.99 2.91 1djuB1 ASP 110 H 0.01 0.07 0.13 -0.55 8.40 8.06 1djuB1 ASP 110 HA 0.01 0.27 0.40 -0.75 4.63 4.56 1djuB1 ASP 110 HB2 0.01 -0.07 0.18 -0.04 2.71 2.79 1djuB1 ASP 110 HB3 0.01 0.01 0.05 -0.04 2.70 2.73 1djuB1 GLY 111 H 0.01 0.64 0.40 -0.55 8.43 8.93 1djuB1 GLY 111 HA2 0.01 -0.00 0.33 -0.51 4.01 3.84 1djuB1 GLY 111 HA3 0.01 -0.03 0.22 -0.51 4.01 3.71 1djuB1 GLU 112 H 0.02 0.51 -0.30 -0.55 8.60 8.27 1djuB1 GLU 112 HA 0.04 0.13 0.72 -0.75 4.29 4.42 1djuB1 GLU 112 HB2 0.03 -0.03 0.09 -0.04 2.09 2.13 1djuB1 GLU 112 HB3 0.06 0.02 0.11 -0.04 1.99 2.14 1djuB1 GLU 112 HG2 0.04 0.05 0.05 -0.04 2.34 2.44 1djuB1 GLU 112 HG3 0.03 0.10 -0.17 -0.04 2.34 2.27 1djuB1 GLU 113 H 0.05 0.65 0.25 -0.55 8.60 9.01 1djuB1 GLU 113 HA 0.03 0.34 0.90 -0.75 4.29 4.81 1djuB1 GLU 113 HB2 0.05 -0.12 -0.12 -0.04 2.09 1.86 1djuB1 GLU 113 HB3 0.05 0.02 -0.05 -0.04 1.99 1.97 1djuB1 GLU 113 HG2 0.04 0.08 -0.10 -0.04 2.34 2.31 1djuB1 GLU 113 HG3 0.04 0.06 -0.19 -0.04 2.34 2.21 1djuB1 VAL 114 H 0.03 0.58 0.27 -0.55 8.24 8.58 1djuB1 VAL 114 HA 0.06 0.16 0.82 -0.75 4.13 4.41 1djuB1 VAL 114 HB 0.01 -0.05 -0.02 -0.04 2.12 2.02 1djuB1 VAL 114 HG13 0.01 -0.01 -0.28 -0.04 0.97 0.65 1djuB1 VAL 114 HG23 0.02 0.01 -0.24 -0.04 0.95 0.71 1djuB1 LEU 115 H 0.05 0.60 0.30 -0.55 8.37 8.77 1djuB1 LEU 115 HA 0.00 0.20 0.73 -0.75 4.35 4.52 1djuB1 LEU 115 HB2 0.07 0.11 0.26 -0.04 1.64 2.04 1djuB1 LEU 115 HB3 0.01 -0.08 0.01 -0.04 1.64 1.55 1djuB1 LEU 115 HG 0.05 -0.03 -0.09 -0.04 1.64 1.52 1djuB1 LEU 115 HD13 0.09 0.04 -0.18 -0.04 0.93 0.84 1djuB1 LEU 115 HD23 0.21 0.00 -0.08 -0.04 0.89 0.98 1djuB1 ILE 116 H -0.06 0.76 0.33 -0.55 8.25 8.74 1djuB1 ILE 116 HA -0.06 0.21 1.02 -0.75 4.18 4.59 1djuB1 ILE 116 HB -0.02 -0.05 0.00 -0.04 1.89 1.78 1djuB1 ILE 116 HG12 -0.03 0.03 -0.27 -0.04 1.49 1.18 1djuB1 ILE 116 HG13 -0.01 0.09 -0.35 -0.04 1.21 0.90 1djuB1 ILE 116 HG23 0.07 0.00 -0.18 -0.04 0.93 0.78 1djuB1 ILE 116 HD13 0.04 -0.02 -0.22 -0.04 0.88 0.64 1djuB1 PRO 117 HA -0.10 0.24 0.65 -0.51 4.44 4.72 1djuB1 PRO 117 HB2 -0.05 -0.02 0.06 -0.04 2.28 2.22 1djuB1 PRO 117 HB3 -0.07 -0.01 0.05 -0.04 2.02 1.95 1djuB1 PRO 117 HG2 -0.06 -0.04 0.18 -0.04 2.03 2.07 1djuB1 PRO 117 HG3 -0.07 -0.01 0.04 -0.04 2.03 1.94 1djuB1 PRO 117 HD2 -0.07 0.05 0.29 -0.04 3.68 3.91 1djuB1 PRO 117 HD3 -0.07 0.23 0.20 -0.04 3.65 3.97 1djuB1 THR 118 H -0.11 0.67 0.31 -0.55 8.28 8.60 1djuB1 THR 118 HA -0.06 0.17 0.57 -0.75 4.39 4.31 1djuB1 THR 118 HB -0.03 -0.08 0.03 -0.04 4.32 4.20 1djuB1 THR 118 HG23 -0.03 0.04 -0.10 -0.04 1.22 1.08 1djuB1 PRO 119 HA -0.04 0.20 0.34 -0.51 4.44 4.42 1djuB1 PRO 119 HB2 -0.75 -0.05 -0.01 -0.04 2.28 1.43 1djuB1 PRO 119 HB3 -0.27 0.04 -0.02 -0.04 2.02 1.73 1djuB1 PRO 119 HG2 -0.69 0.04 -0.05 -0.04 2.03 1.29 1djuB1 PRO 119 HG3 -0.01 0.04 -0.32 -0.04 2.03 1.70 1djuB1 PRO 119 HD2 -0.27 0.04 0.17 -0.04 3.68 3.58 1djuB1 PRO 119 HD3 -0.05 0.16 0.15 -0.04 3.65 3.88 1djuB1 ALA 120 H 0.04 0.63 0.37 -0.55 8.40 8.89 1djuB1 ALA 120 HA -0.06 0.22 1.17 -0.75 4.34 4.92 1djuB1 ALA 120 HB3 0.10 0.12 0.06 -0.04 1.41 1.64 1djuB1 PHE 121 H -0.04 0.14 0.23 -0.55 8.34 8.12 1djuB1 PHE 121 HA -0.11 0.06 0.48 -0.75 4.62 4.31 1djuB1 PHE 121 HB2 -0.32 0.14 0.18 -0.04 3.15 3.10 1djuB1 PHE 121 HB3 -1.18 -0.05 0.13 -0.04 3.06 1.92 1djuB1 PHE 121 HD2 -0.53 0.04 -0.02 -0.04 7.28 6.74 1djuB1 PHE 121 HE2 0.04 0.04 -0.02 -0.04 7.38 7.40 1djuB1 PHE 121 HZ 0.04 0.02 -0.02 -0.04 7.32 7.31 1djuB1 VAL 122 H -0.62 0.13 0.15 -0.55 8.24 7.35 1djuB1 VAL 122 HA -0.28 0.18 -0.02 -0.75 4.13 3.26 1djuB1 VAL 122 HB -0.28 0.03 0.12 -0.04 2.12 1.95 1djuB1 VAL 122 HG13 -0.29 0.05 0.09 -0.04 0.97 0.78 1djuB1 VAL 122 HG23 -0.48 -0.02 0.01 -0.04 0.95 0.43 1djuB1 SER 123 H -1.07 0.03 -0.25 -0.55 8.46 6.62 1djuB1 SER 123 HA -0.20 0.18 0.58 -0.75 4.49 4.30 1djuB1 SER 123 HB2 -0.09 -0.02 -0.03 -0.04 3.95 3.77 1djuB1 SER 123 HB3 0.12 0.03 0.02 -0.04 3.93 4.06 1djuB1 TYR 124 H -0.37 0.32 -0.14 -0.55 8.29 7.54 1djuB1 TYR 124 HA -0.18 0.02 0.17 -0.75 4.56 3.82 1djuB1 TYR 124 HB2 -0.11 0.06 0.07 -0.04 3.06 3.04 1djuB1 TYR 124 HB3 -0.12 0.05 -0.05 -0.04 2.98 2.81 1djuB1 TYR 124 HD2 -0.44 0.03 -0.06 -0.04 7.15 6.64 1djuB1 TYR 124 HE2 -0.75 -0.01 -0.02 -0.04 6.85 6.03 1djuB1 ALA 125 H 0.01 0.16 -0.14 -0.55 8.40 7.89 1djuB1 ALA 125 HA 0.02 0.05 0.27 -0.75 4.34 3.93 1djuB1 ALA 125 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 1djuB1 PRO 126 HA -0.00 0.09 0.45 -0.51 4.44 4.47 1djuB1 PRO 126 HB2 -0.02 0.04 0.05 -0.04 2.28 2.30 1djuB1 PRO 126 HB3 -0.02 0.03 0.07 -0.04 2.02 2.05 1djuB1 PRO 126 HG2 -0.08 0.09 0.09 -0.04 2.03 2.09 1djuB1 PRO 126 HG3 -0.04 0.00 0.07 -0.04 2.03 2.01 1djuB1 PRO 126 HD2 -0.06 0.09 -0.27 -0.04 3.68 3.39 1djuB1 PRO 126 HD3 -0.06 0.03 0.04 -0.04 3.65 3.62 1djuB1 ALA 127 H 0.04 0.60 -0.24 -0.55 8.40 8.26 1djuB1 ALA 127 HA 0.06 -0.04 0.27 -0.75 4.34 3.88 1djuB1 ALA 127 HB3 0.15 0.01 -0.09 -0.04 1.41 1.44 1djuB1 VAL 128 H 0.03 0.42 -0.20 -0.55 8.24 7.94 1djuB1 VAL 128 HA -0.00 0.03 0.35 -0.75 4.13 3.76 1djuB1 VAL 128 HB -0.00 -0.05 -0.09 -0.04 2.12 1.94 1djuB1 VAL 128 HG13 0.02 0.08 -0.01 -0.04 0.97 1.02 1djuB1 VAL 128 HG23 0.00 -0.00 -0.51 -0.04 0.95 0.40 1djuB1 ILE 129 H 0.01 0.50 -0.08 -0.55 8.25 8.13 1djuB1 ILE 129 HA 0.01 0.24 0.44 -0.75 4.18 4.11 1djuB1 ILE 129 HB 0.01 0.02 0.14 -0.04 1.89 2.01 1djuB1 ILE 129 HG12 0.00 0.04 0.05 -0.04 1.49 1.55 1djuB1 ILE 129 HG13 0.00 0.05 0.06 -0.04 1.21 1.28 1djuB1 ILE 129 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.80 1djuB1 ILE 129 HD13 -0.00 -0.03 -0.10 -0.04 0.88 0.71 1djuB1 LEU 130 H 0.02 0.57 -0.07 -0.55 8.37 8.35 1djuB1 LEU 130 HA 0.03 -0.02 0.28 -0.75 4.35 3.88 1djuB1 LEU 130 HB2 0.05 0.04 0.02 -0.04 1.64 1.71 1djuB1 LEU 130 HB3 0.06 -0.06 -0.05 -0.04 1.64 1.54 1djuB1 LEU 130 HG 0.02 0.16 -0.04 -0.04 1.64 1.75 1djuB1 LEU 130 HD13 0.04 -0.04 -0.10 -0.04 0.93 0.78 1djuB1 LEU 130 HD23 0.03 -0.02 -0.16 -0.04 0.89 0.70 1djuB1 ALA 131 H 0.02 0.42 -0.29 -0.55 8.40 8.01 1djuB1 ALA 131 HA 0.04 0.02 0.52 -0.75 4.34 4.17 1djuB1 ALA 131 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.33 1djuB1 GLY 132 H 0.00 0.38 -0.35 -0.55 8.43 7.92 1djuB1 GLY 132 HA2 0.00 -0.01 0.22 -0.51 4.01 3.72 1djuB1 GLY 132 HA3 -0.00 0.15 0.78 -0.51 4.01 4.42 1djuB1 GLY 133 H -0.01 0.45 0.01 -0.55 8.43 8.34 1djuB1 GLY 133 HA2 0.00 0.01 0.77 -0.51 4.01 4.28 1djuB1 GLY 133 HA3 -0.01 0.02 0.22 -0.51 4.01 3.74 1djuB1 LYS 134 H 0.01 0.66 0.13 -0.55 8.42 8.68 1djuB1 LYS 134 HA 0.01 0.20 0.87 -0.75 4.32 4.64 1djuB1 LYS 134 HB2 0.02 0.00 -0.12 -0.04 1.87 1.73 1djuB1 LYS 134 HB3 0.02 -0.04 -0.03 -0.04 1.79 1.70 1djuB1 LYS 134 HG2 0.02 -0.06 -0.02 -0.04 1.46 1.35 1djuB1 LYS 134 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 1djuB1 LYS 134 HD2 0.01 0.15 0.19 -0.04 1.69 2.00 1djuB1 LYS 134 HD3 0.01 -0.01 -0.11 -0.04 1.68 1.52 1djuB1 LYS 134 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1djuB1 LYS 134 HE3 0.01 -0.06 0.00 -0.04 2.99 2.89 1djuB1 PRO 135 HA 0.01 0.21 0.71 -0.51 4.44 4.86 1djuB1 PRO 135 HB2 0.00 -0.04 -0.05 -0.04 2.28 2.15 1djuB1 PRO 135 HB3 0.01 -0.00 0.05 -0.04 2.02 2.03 1djuB1 PRO 135 HG2 0.00 0.00 0.07 -0.04 2.03 2.07 1djuB1 PRO 135 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 1djuB1 PRO 135 HD2 0.01 0.14 0.23 -0.04 3.68 4.01 1djuB1 PRO 135 HD3 0.01 0.18 -0.06 -0.04 3.65 3.74 1djuB1 VAL 136 H 0.00 0.55 0.31 -0.55 8.24 8.55 1djuB1 VAL 136 HA 0.02 0.13 0.78 -0.75 4.13 4.30 1djuB1 VAL 136 HB 0.03 -0.06 0.08 -0.04 2.12 2.13 1djuB1 VAL 136 HG13 0.09 0.04 -0.12 -0.04 0.97 0.94 1djuB1 VAL 136 HG23 0.06 0.03 -0.16 -0.04 0.95 0.83 1djuB1 GLU 137 H -0.05 0.14 0.08 -0.55 8.60 8.23 1djuB1 GLU 137 HA -0.10 0.25 0.72 -0.75 4.29 4.40 1djuB1 GLU 137 HB2 -0.09 -0.01 0.11 -0.04 2.09 2.06 1djuB1 GLU 137 HB3 -0.11 -0.04 -0.07 -0.04 1.99 1.74 1djuB1 GLU 137 HG2 -0.04 0.07 -0.03 -0.04 2.34 2.31 1djuB1 GLU 137 HG3 -0.03 0.05 0.01 -0.04 2.34 2.33 1djuB1 VAL 138 H -0.19 0.66 0.25 -0.55 8.24 8.42 1djuB1 VAL 138 HA -0.89 0.25 0.85 -0.75 4.13 3.58 1djuB1 VAL 138 HB -0.17 -0.09 -0.05 -0.04 2.12 1.77 1djuB1 VAL 138 HG13 -0.14 0.04 -0.19 -0.04 0.97 0.63 1djuB1 VAL 138 HG23 -0.23 0.03 -0.23 -0.04 0.95 0.47 1djuB1 PRO 139 HA -0.20 0.02 0.54 -0.51 4.44 4.28 1djuB1 PRO 139 HB2 -0.33 -0.03 -0.00 -0.04 2.28 1.87 1djuB1 PRO 139 HB3 -0.39 0.05 0.07 -0.04 2.02 1.72 1djuB1 PRO 139 HG2 0.11 0.05 0.04 -0.04 2.03 2.18 1djuB1 PRO 139 HG3 -0.07 -0.02 -0.01 -0.04 2.03 1.90 1djuB1 PRO 139 HD2 -0.13 0.10 0.17 -0.04 3.68 3.79 1djuB1 PRO 139 HD3 -0.42 0.30 0.02 -0.04 3.65 3.51 1djuB1 THR 140 H -0.20 0.47 0.32 -0.55 8.28 8.31 1djuB1 THR 140 HA -0.07 0.08 0.53 -0.75 4.39 4.18 1djuB1 THR 140 HB 0.04 -0.11 -0.28 -0.04 4.32 3.92 1djuB1 THR 140 HG23 -0.05 -0.01 -0.15 -0.04 1.22 0.97 1djuB1 TYR 141 H 0.03 0.21 0.05 -0.55 8.29 8.02 1djuB1 TYR 141 HA -0.14 0.33 1.06 -0.75 4.56 5.06 1djuB1 TYR 141 HB2 -0.09 -0.05 -0.01 -0.04 3.06 2.87 1djuB1 TYR 141 HB3 -0.10 -0.08 -0.02 -0.04 2.98 2.74 1djuB1 TYR 141 HD2 -0.00 -0.03 -0.10 -0.04 7.15 6.99 1djuB1 TYR 141 HE2 0.04 0.04 -0.09 -0.04 6.85 6.80 1djuB1 GLU 142 H -0.35 0.29 0.16 -0.55 8.60 8.15 1djuB1 GLU 142 HA -1.29 0.06 0.35 -0.75 4.29 2.65 1djuB1 GLU 142 HB2 -0.15 0.06 0.08 -0.04 2.09 2.04 1djuB1 GLU 142 HB3 -0.35 0.10 0.13 -0.04 1.99 1.83 1djuB1 GLU 142 HG2 0.07 -0.04 0.09 -0.04 2.34 2.42 1djuB1 GLU 142 HG3 -0.00 0.02 -0.14 -0.04 2.34 2.18 1djuB1 GLU 143 H -0.06 0.11 -0.13 -0.55 8.60 7.97 1djuB1 GLU 143 HA -0.03 0.11 0.36 -0.75 4.29 3.98 1djuB1 GLU 143 HB2 -0.05 -0.05 -0.03 -0.04 2.09 1.92 1djuB1 GLU 143 HB3 -0.04 0.05 -0.02 -0.04 1.99 1.95 1djuB1 GLU 143 HG2 -0.02 0.05 0.03 -0.04 2.34 2.36 1djuB1 GLU 143 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.29 1djuB1 ASP 144 H -0.07 0.19 -0.46 -0.55 8.40 7.51 1djuB1 ASP 144 HA -0.02 0.18 0.70 -0.75 4.63 4.74 1djuB1 ASP 144 HB2 0.01 0.01 0.11 -0.04 2.71 2.80 1djuB1 ASP 144 HB3 0.01 0.04 0.22 -0.04 2.70 2.92 1djuB1 GLU 145 H -0.10 0.60 -0.36 -0.55 8.60 8.20 1djuB1 GLU 145 HA -0.01 0.10 0.31 -0.75 4.29 3.94 1djuB1 GLU 145 HB2 0.02 0.10 0.06 -0.04 2.09 2.23 1djuB1 GLU 145 HB3 0.06 -0.00 0.20 -0.04 1.99 2.21 1djuB1 GLU 145 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 1djuB1 GLU 145 HG3 0.01 -0.01 -0.22 -0.04 2.34 2.07 1djuB1 PHE 146 H -0.29 0.38 -0.33 -0.55 8.34 7.55 1djuB1 PHE 146 HA -0.05 -0.09 -0.01 -0.75 4.62 3.71 1djuB1 PHE 146 HB2 -0.10 0.18 -0.04 -0.04 3.15 3.15 1djuB1 PHE 146 HB3 -0.16 -0.02 0.07 -0.04 3.06 2.90 1djuB1 PHE 146 HD2 -0.11 0.06 -0.31 -0.04 7.28 6.88 1djuB1 PHE 146 HE2 -0.13 0.09 -0.04 -0.04 7.38 7.26 1djuB1 PHE 146 HZ -0.71 0.06 -0.03 -0.04 7.32 6.61 1djuB1 ARG 147 H 0.03 0.54 -0.32 -0.55 8.46 8.15 1djuB1 ARG 147 HA 0.02 0.04 0.65 -0.75 4.34 4.30 1djuB1 ARG 147 HB2 0.01 0.11 0.14 -0.04 1.90 2.13 1djuB1 ARG 147 HB3 0.01 -0.06 0.04 -0.04 1.80 1.75 1djuB1 ARG 147 HG2 0.02 -0.06 -0.07 -0.04 1.67 1.51 1djuB1 ARG 147 HG3 0.03 0.05 -0.21 -0.04 1.67 1.50 1djuB1 ARG 147 HD2 0.02 0.02 0.06 -0.04 3.22 3.27 1djuB1 ARG 147 HD3 0.02 0.20 0.06 -0.04 3.22 3.46 1djuB1 LEU 148 H -0.01 0.11 0.11 -0.55 8.37 8.03 1djuB1 LEU 148 HA -0.01 0.08 0.41 -0.75 4.35 4.08 1djuB1 LEU 148 HB2 -0.04 0.07 0.08 -0.04 1.64 1.71 1djuB1 LEU 148 HB3 -0.03 -0.08 0.05 -0.04 1.64 1.54 1djuB1 LEU 148 HG -0.08 -0.04 -0.37 -0.04 1.64 1.11 1djuB1 LEU 148 HD13 -0.07 -0.00 -0.03 -0.04 0.93 0.78 1djuB1 LEU 148 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.71 1djuB1 ASN 149 H -0.00 0.24 0.21 -0.55 8.53 8.43 1djuB1 ASN 149 HA -0.02 0.07 0.68 -0.75 4.76 4.75 1djuB1 ASN 149 HB2 0.03 0.20 -0.02 -0.04 2.88 3.05 1djuB1 ASN 149 HB3 0.06 0.05 0.19 -0.04 2.79 3.05 1djuB1 ASN 149 HD21 -0.01 0.03 -0.01 -0.04 7.03 6.99 1djuB1 ASN 149 HD22 0.03 0.05 0.00 -0.04 7.74 7.78 1djuB1 VAL 150 H -0.04 0.22 0.14 -0.55 8.24 8.01 1djuB1 VAL 150 HA -0.22 0.11 0.43 -0.75 4.13 3.69 1djuB1 VAL 150 HB -0.03 -0.02 0.10 -0.04 2.12 2.13 1djuB1 VAL 150 HG13 -0.04 0.03 -0.07 -0.04 0.97 0.85 1djuB1 VAL 150 HG23 -0.08 0.03 -0.14 -0.04 0.95 0.72 1djuB1 ASP 151 H -0.02 0.07 -0.14 -0.55 8.40 7.75 1djuB1 ASP 151 HA -0.00 0.12 0.36 -0.75 4.63 4.35 1djuB1 ASP 151 HB2 0.00 -0.02 -0.01 -0.04 2.71 2.64 1djuB1 ASP 151 HB3 0.00 0.08 0.01 -0.04 2.70 2.75 1djuB1 GLU 152 H 0.01 0.09 -0.38 -0.55 8.60 7.78 1djuB1 GLU 152 HA 0.15 0.08 0.42 -0.75 4.29 4.19 1djuB1 GLU 152 HB2 0.09 -0.15 0.12 -0.04 2.09 2.11 1djuB1 GLU 152 HB3 0.05 0.09 0.10 -0.04 1.99 2.20 1djuB1 GLU 152 HG2 0.24 0.18 0.04 -0.04 2.34 2.77 1djuB1 GLU 152 HG3 0.24 0.01 0.04 -0.04 2.34 2.59 1djuB1 LEU 153 H -0.12 0.25 -0.11 -0.55 8.37 7.84 1djuB1 LEU 153 HA -0.06 0.04 0.36 -0.75 4.35 3.93 1djuB1 LEU 153 HB2 -0.73 0.10 0.16 -0.04 1.64 1.12 1djuB1 LEU 153 HB3 -1.39 0.03 -0.02 -0.04 1.64 0.21 1djuB1 LEU 153 HG -0.24 0.04 -0.05 -0.04 1.64 1.35 1djuB1 LEU 153 HD13 -0.48 -0.02 -0.11 -0.04 0.93 0.28 1djuB1 LEU 153 HD23 -0.17 0.01 -0.08 -0.04 0.89 0.61 1djuB1 LYS 154 H -0.08 0.49 -0.14 -0.55 8.42 8.13 1djuB1 LYS 154 HA 0.19 0.02 0.35 -0.75 4.32 4.13 1djuB1 LYS 154 HB2 0.03 0.11 0.04 -0.04 1.87 2.02 1djuB1 LYS 154 HB3 0.09 -0.02 0.04 -0.04 1.79 1.86 1djuB1 LYS 154 HG2 0.02 0.05 0.01 -0.04 1.46 1.49 1djuB1 LYS 154 HG3 0.07 -0.06 -0.01 -0.04 1.46 1.41 1djuB1 LYS 154 HD2 0.29 0.03 -0.01 -0.04 1.69 1.95 1djuB1 LYS 154 HD3 0.20 0.00 -0.03 -0.04 1.68 1.81 1djuB1 LYS 154 HE2 0.09 -0.10 -0.13 -0.04 2.99 2.81 1djuB1 LYS 154 HE3 0.12 -0.01 -0.06 -0.04 2.99 3.00 1djuB1 LYS 155 H 0.01 0.30 -0.35 -0.55 8.42 7.84 1djuB1 LYS 155 HA -0.10 0.03 0.49 -0.75 4.32 3.98 1djuB1 LYS 155 HB2 -0.15 0.18 0.16 -0.04 1.87 2.02 1djuB1 LYS 155 HB3 -0.51 -0.04 -0.01 -0.04 1.79 1.19 1djuB1 LYS 155 HG2 -0.05 -0.08 0.03 -0.04 1.46 1.32 1djuB1 LYS 155 HG3 -0.11 -0.04 0.04 -0.04 1.46 1.31 1djuB1 LYS 155 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.51 1djuB1 LYS 155 HD3 -0.01 0.45 0.12 -0.04 1.68 2.21 1djuB1 LYS 155 HE2 -0.00 -0.08 -0.07 -0.04 2.99 2.80 1djuB1 LYS 155 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1djuB1 TYR 156 H 0.12 0.26 -0.23 -0.55 8.29 7.89 1djuB1 TYR 156 HA 0.02 0.15 0.83 -0.75 4.56 4.81 1djuB1 TYR 156 HB2 0.00 0.01 0.00 -0.04 3.06 3.04 1djuB1 TYR 156 HB3 0.02 -0.06 -0.00 -0.04 2.98 2.89 1djuB1 TYR 156 HD2 0.00 0.22 0.04 -0.04 7.15 7.37 1djuB1 TYR 156 HE2 0.03 -0.08 0.04 -0.04 6.85 6.80 1djuB1 VAL 157 H 0.11 0.24 -0.06 -0.55 8.24 7.97 1djuB1 VAL 157 HA 0.09 0.02 0.50 -0.75 4.13 3.99 1djuB1 VAL 157 HB -0.07 0.02 -0.10 -0.04 2.12 1.93 1djuB1 VAL 157 HG13 -0.18 -0.01 0.02 -0.04 0.97 0.75 1djuB1 VAL 157 HG23 -0.02 0.05 0.03 -0.04 0.95 0.97 1djuB1 THR 158 H 0.04 0.28 0.30 -0.55 8.28 8.36 1djuB1 THR 158 HA 0.04 0.14 0.63 -0.75 4.39 4.44 1djuB1 THR 158 HB 0.05 -0.03 0.02 -0.04 4.32 4.31 1djuB1 THR 158 HG23 0.03 -0.15 0.04 -0.04 1.22 1.11 1djuB1 ASP 159 H 0.03 0.18 0.14 -0.55 8.40 8.20 1djuB1 ASP 159 HA 0.04 0.23 0.66 -0.75 4.63 4.80 1djuB1 ASP 159 HB2 0.02 0.05 0.16 -0.04 2.71 2.90 1djuB1 ASP 159 HB3 0.03 0.00 0.12 -0.04 2.70 2.81 1djuB1 LYS 160 H 0.04 -0.06 -0.42 -0.55 8.42 7.43 1djuB1 LYS 160 HA 0.04 0.20 0.73 -0.75 4.32 4.53 1djuB1 LYS 160 HB2 0.03 -0.09 0.04 -0.04 1.87 1.82 1djuB1 LYS 160 HB3 0.04 -0.01 0.00 -0.04 1.79 1.78 1djuB1 LYS 160 HG2 0.03 0.03 0.07 -0.04 1.46 1.54 1djuB1 LYS 160 HG3 0.03 0.00 0.23 -0.04 1.46 1.68 1djuB1 LYS 160 HD2 0.03 0.04 0.06 -0.04 1.69 1.78 1djuB1 LYS 160 HD3 0.02 -0.08 -0.01 -0.04 1.68 1.57 1djuB1 LYS 160 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.91 1djuB1 LYS 160 HE3 0.03 0.07 -0.26 -0.04 2.99 2.78 1djuB1 THR 161 H 0.04 0.36 -0.14 -0.55 8.28 8.00 1djuB1 THR 161 HA 0.06 0.01 0.52 -0.75 4.39 4.23 1djuB1 THR 161 HB 0.03 0.11 0.17 -0.04 4.32 4.59 1djuB1 THR 161 HG23 0.07 -0.02 -0.11 -0.04 1.22 1.12 1djuB1 ARG 162 H 0.09 0.62 0.44 -0.55 8.46 9.06 1djuB1 ARG 162 HA 0.09 0.28 0.93 -0.75 4.34 4.90 1djuB1 ARG 162 HB2 0.12 0.03 -0.02 -0.04 1.90 2.00 1djuB1 ARG 162 HB3 0.20 -0.03 0.09 -0.04 1.80 2.02 1djuB1 ARG 162 HG2 0.34 -0.02 -0.01 -0.04 1.67 1.94 1djuB1 ARG 162 HG3 0.36 -0.08 0.03 -0.04 1.67 1.94 1djuB1 ARG 162 HD2 0.10 0.12 0.10 -0.04 3.22 3.50 1djuB1 ARG 162 HD3 0.13 -0.05 0.04 -0.04 3.22 3.30 1djuB1 ALA 163 H 0.12 0.26 0.37 -0.55 8.40 8.60 1djuB1 ALA 163 HA 0.10 0.22 1.04 -0.75 4.34 4.95 1djuB1 ALA 163 HB3 0.31 -0.02 -0.02 -0.04 1.41 1.64 1djuB1 LEU 164 H 0.07 0.66 0.47 -0.55 8.37 9.02 1djuB1 LEU 164 HA 0.03 0.19 0.88 -0.75 4.35 4.69 1djuB1 LEU 164 HB2 0.12 0.05 -0.08 -0.04 1.64 1.69 1djuB1 LEU 164 HB3 0.07 -0.02 0.01 -0.04 1.64 1.66 1djuB1 LEU 164 HG 0.00 -0.04 -0.37 -0.04 1.64 1.19 1djuB1 LEU 164 HD13 -0.01 0.04 0.01 -0.04 0.93 0.94 1djuB1 LEU 164 HD23 0.10 -0.02 -0.14 -0.04 0.89 0.80 1djuB1 ILE 165 H -0.07 0.57 0.31 -0.55 8.25 8.51 1djuB1 ILE 165 HA -0.13 0.19 1.08 -0.75 4.18 4.56 1djuB1 ILE 165 HB -0.31 0.03 0.18 -0.04 1.89 1.75 1djuB1 ILE 165 HG12 -0.14 0.01 -0.02 -0.04 1.49 1.30 1djuB1 ILE 165 HG13 -0.10 0.00 -0.23 -0.04 1.21 0.85 1djuB1 ILE 165 HG23 -0.99 -0.03 -0.08 -0.04 0.93 -0.21 1djuB1 ILE 165 HD13 -0.28 -0.01 -0.09 -0.04 0.88 0.46 1djuB1 ILE 166 H -0.10 0.64 0.41 -0.55 8.25 8.65 1djuB1 ILE 166 HA -0.08 0.22 0.89 -0.75 4.18 4.46 1djuB1 ILE 166 HB -0.03 -0.05 -0.00 -0.04 1.89 1.77 1djuB1 ILE 166 HG12 -0.03 0.12 0.01 -0.04 1.49 1.55 1djuB1 ILE 166 HG13 -0.02 -0.10 -0.08 -0.04 1.21 0.97 1djuB1 ILE 166 HG23 -0.03 0.01 -0.18 -0.04 0.93 0.69 1djuB1 ILE 166 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.72 1djuB1 ASN 167 H -0.03 0.27 0.07 -0.55 8.53 8.30 1djuB1 ASN 167 HA 0.01 0.18 0.91 -0.75 4.76 5.11 1djuB1 ASN 167 HB2 0.13 0.00 -0.08 -0.04 2.88 2.89 1djuB1 ASN 167 HB3 0.05 0.04 0.17 -0.04 2.79 3.01 1djuB1 ASN 167 HD21 0.04 -0.10 -0.00 -0.04 7.03 6.92 1djuB1 ASN 167 HD22 0.03 0.38 0.12 -0.04 7.74 8.23 1djuB1 SER 168 H 0.03 0.43 0.06 -0.55 8.46 8.43 1djuB1 SER 168 HA -0.00 0.10 0.60 -0.75 4.49 4.43 1djuB1 SER 168 HB2 0.01 -0.02 -0.18 -0.04 3.95 3.71 1djuB1 SER 168 HB3 0.04 0.04 0.04 -0.04 3.93 4.01 1djuB1 PRO 169 HA -0.02 0.21 0.40 -0.51 4.44 4.53 1djuB1 PRO 169 HB2 -0.04 -0.07 -0.14 -0.04 2.28 1.99 1djuB1 PRO 169 HB3 -0.06 0.08 -0.14 -0.04 2.02 1.86 1djuB1 PRO 169 HG2 -0.07 0.21 -0.16 -0.04 2.03 1.97 1djuB1 PRO 169 HG3 -0.03 0.05 -0.07 -0.04 2.03 1.94 1djuB1 PRO 169 HD2 -0.06 -0.17 0.02 -0.04 3.68 3.43 1djuB1 PRO 169 HD3 0.03 0.16 -0.03 -0.04 3.65 3.77 1djuB1 CYS 170 H -0.09 0.63 0.07 -0.55 8.50 8.56 1djuB1 CYS 170 HA -0.08 0.08 0.44 -0.75 4.58 4.26 1djuB1 CYS 170 HB2 -0.09 0.28 0.14 -0.04 2.97 3.26 1djuB1 CYS 170 HB3 -0.15 -0.17 0.12 -0.04 2.97 2.73 1djuB1 ASN 171 H -0.19 0.25 0.14 -0.55 8.53 8.19 1djuB1 ASN 171 HA -0.67 0.15 0.62 -0.75 4.76 4.11 1djuB1 ASN 171 HB2 -0.36 0.01 -0.01 -0.04 2.88 2.48 1djuB1 ASN 171 HB3 -0.26 -0.05 0.16 -0.04 2.79 2.59 1djuB1 ASN 171 HD21 0.03 0.04 -0.04 -0.04 7.03 7.01 1djuB1 ASN 171 HD22 -0.13 -0.05 -0.02 -0.04 7.74 7.49 1djuB1 PRO 172 HA -0.90 0.03 0.21 -0.51 4.44 3.26 1djuB1 PRO 172 HB2 -0.91 0.06 -0.08 -0.04 2.28 1.31 1djuB1 PRO 172 HB3 -1.76 0.01 -0.14 -0.04 2.02 0.09 1djuB1 PRO 172 HG2 -1.39 0.08 -0.22 -0.04 2.03 0.45 1djuB1 PRO 172 HG3 -1.01 0.02 -0.15 -0.04 2.03 0.85 1djuB1 PRO 172 HD2 -0.57 0.27 -0.16 -0.04 3.68 3.18 1djuB1 PRO 172 HD3 -0.52 0.09 -0.02 -0.04 3.65 3.15 1djuB1 THR 173 H -0.59 0.12 -0.23 -0.55 8.28 7.03 1djuB1 THR 173 HA -0.64 0.13 0.40 -0.75 4.39 3.53 1djuB1 THR 173 HB -0.57 0.02 0.00 -0.04 4.32 3.73 1djuB1 THR 173 HG23 -0.22 -0.11 -0.09 -0.04 1.22 0.75 1djuB1 GLY 174 H -0.23 0.52 -0.05 -0.55 8.43 8.12 1djuB1 GLY 174 HA2 -0.09 0.14 0.31 -0.51 4.01 3.85 1djuB1 GLY 174 HA3 -0.00 0.20 0.63 -0.51 4.01 4.32 1djuB1 ALA 175 H -0.11 -0.01 -0.31 -0.55 8.40 7.41 1djuB1 ALA 175 HA 0.02 0.11 0.31 -0.75 4.34 4.03 1djuB1 ALA 175 HB3 0.02 0.02 -0.06 -0.04 1.41 1.34 1djuB1 VAL 176 H 0.01 0.30 0.17 -0.55 8.24 8.17 1djuB1 VAL 176 HA -0.00 0.01 0.60 -0.75 4.13 3.99 1djuB1 VAL 176 HB 0.00 -0.03 0.09 -0.04 2.12 2.14 1djuB1 VAL 176 HG13 -0.02 0.04 -0.23 -0.04 0.97 0.71 1djuB1 VAL 176 HG23 -0.00 0.04 -0.10 -0.04 0.95 0.85 1djuB1 LEU 177 H 0.01 0.11 0.05 -0.55 8.37 7.99 1djuB1 LEU 177 HA 0.01 0.05 0.77 -0.75 4.35 4.43 1djuB1 LEU 177 HB2 0.01 -0.00 0.10 -0.04 1.64 1.70 1djuB1 LEU 177 HB3 0.01 0.02 -0.03 -0.04 1.64 1.60 1djuB1 LEU 177 HG -0.00 0.04 0.03 -0.04 1.64 1.66 1djuB1 LEU 177 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.84 1djuB1 LEU 177 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.77 1djuB1 THR 178 H 0.02 0.11 0.19 -0.55 8.28 8.05 1djuB1 THR 178 HA 0.09 0.16 0.57 -0.75 4.39 4.45 1djuB1 THR 178 HB 0.01 0.04 0.21 -0.04 4.32 4.54 1djuB1 THR 178 HG23 -0.00 -0.18 0.00 -0.04 1.22 1.00 1djuB1 LYS 179 H 0.08 0.26 0.13 -0.55 8.42 8.35 1djuB1 LYS 179 HA -0.26 0.09 0.42 -0.75 4.32 3.81 1djuB1 LYS 179 HB2 -0.94 0.10 0.12 -0.04 1.87 1.11 1djuB1 LYS 179 HB3 -0.23 -0.04 0.13 -0.04 1.79 1.60 1djuB1 LYS 179 HG2 -0.46 0.06 -0.02 -0.04 1.46 1.00 1djuB1 LYS 179 HG3 -0.30 -0.03 -0.13 -0.04 1.46 0.96 1djuB1 LYS 179 HD2 -0.56 -0.06 -0.00 -0.04 1.69 1.03 1djuB1 LYS 179 HD3 -1.60 0.06 -0.02 -0.04 1.68 0.08 1djuB1 LYS 179 HE2 -0.28 0.02 -0.04 -0.04 2.99 2.65 1djuB1 LYS 179 HE3 -0.22 -0.04 -0.05 -0.04 2.99 2.64 1djuB1 LYS 180 H -0.06 0.12 -0.17 -0.55 8.42 7.76 1djuB1 LYS 180 HA -0.06 0.10 0.33 -0.75 4.32 3.94 1djuB1 LYS 180 HB2 -0.03 0.02 0.08 -0.04 1.87 1.90 1djuB1 LYS 180 HB3 -0.02 0.03 -0.05 -0.04 1.79 1.72 1djuB1 LYS 180 HG2 -0.02 -0.04 0.11 -0.04 1.46 1.47 1djuB1 LYS 180 HG3 -0.04 0.03 0.03 -0.04 1.46 1.44 1djuB1 LYS 180 HD2 -0.02 0.03 -0.00 -0.04 1.69 1.66 1djuB1 LYS 180 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 1djuB1 LYS 180 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1djuB1 LYS 180 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 1djuB1 ASP 181 H -0.02 0.10 -0.32 -0.55 8.40 7.62 1djuB1 ASP 181 HA -0.01 0.06 0.44 -0.75 4.63 4.36 1djuB1 ASP 181 HB2 0.00 0.13 0.18 -0.04 2.71 2.98 1djuB1 ASP 181 HB3 -0.01 0.05 0.03 -0.04 2.70 2.73 1djuB1 LEU 182 H -0.02 0.57 -0.15 -0.55 8.37 8.22 1djuB1 LEU 182 HA -0.01 -0.00 0.18 -0.75 4.35 3.77 1djuB1 LEU 182 HB2 -0.06 0.15 0.10 -0.04 1.64 1.79 1djuB1 LEU 182 HB3 -0.03 -0.03 -0.08 -0.04 1.64 1.47 1djuB1 LEU 182 HG 0.01 0.09 -0.20 -0.04 1.64 1.50 1djuB1 LEU 182 HD13 0.00 0.02 -0.29 -0.04 0.93 0.62 1djuB1 LEU 182 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 1djuB1 GLU 183 H -0.05 0.50 -0.21 -0.55 8.60 8.29 1djuB1 GLU 183 HA -0.02 0.02 0.32 -0.75 4.29 3.86 1djuB1 GLU 183 HB2 -0.04 0.06 0.14 -0.04 2.09 2.20 1djuB1 GLU 183 HB3 -0.03 -0.01 0.01 -0.04 1.99 1.92 1djuB1 GLU 183 HG2 -0.06 -0.03 0.01 -0.04 2.34 2.22 1djuB1 GLU 183 HG3 -0.10 0.13 0.02 -0.04 2.34 2.35 1djuB1 GLU 184 H -0.01 0.53 -0.18 -0.55 8.60 8.40 1djuB1 GLU 184 HA 0.03 0.05 0.51 -0.75 4.29 4.13 1djuB1 GLU 184 HB2 0.00 0.11 0.19 -0.04 2.09 2.35 1djuB1 GLU 184 HB3 0.02 -0.09 0.07 -0.04 1.99 1.94 1djuB1 GLU 184 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 1djuB1 GLU 184 HG3 -0.01 0.11 0.10 -0.04 2.34 2.51 1djuB1 ILE 185 H 0.02 0.55 -0.13 -0.55 8.25 8.14 1djuB1 ILE 185 HA 0.07 0.03 0.38 -0.75 4.18 3.91 1djuB1 ILE 185 HB 0.04 -0.01 -0.01 -0.04 1.89 1.87 1djuB1 ILE 185 HG12 0.01 0.15 0.09 -0.04 1.49 1.71 1djuB1 ILE 185 HG13 0.03 0.00 -0.18 -0.04 1.21 1.03 1djuB1 ILE 185 HG23 -0.03 0.08 -0.10 -0.04 0.93 0.84 1djuB1 ILE 185 HD13 -0.00 -0.03 -0.14 -0.04 0.88 0.67 1djuB1 ALA 186 H 0.04 0.55 -0.21 -0.55 8.40 8.23 1djuB1 ALA 186 HA 0.05 0.00 0.23 -0.75 4.34 3.87 1djuB1 ALA 186 HB3 0.01 0.04 0.07 -0.04 1.41 1.50 1djuB1 ASP 187 H 0.06 0.37 -0.27 -0.55 8.40 8.01 1djuB1 ASP 187 HA 0.04 0.02 0.44 -0.75 4.63 4.38 1djuB1 ASP 187 HB2 0.06 0.13 0.22 -0.04 2.71 3.08 1djuB1 ASP 187 HB3 0.09 -0.01 -0.01 -0.04 2.70 2.73 1djuB1 PHE 188 H 0.24 0.44 -0.11 -0.55 8.34 8.36 1djuB1 PHE 188 HA 0.14 0.01 0.39 -0.75 4.62 4.41 1djuB1 PHE 188 HB2 0.06 -0.04 0.10 -0.04 3.15 3.23 1djuB1 PHE 188 HB3 0.05 0.16 0.13 -0.04 3.06 3.36 1djuB1 PHE 188 HD2 0.08 -0.00 -0.14 -0.04 7.28 7.17 1djuB1 PHE 188 HE2 -0.13 0.02 -0.19 -0.04 7.38 7.04 1djuB1 PHE 188 HZ -0.22 0.07 -0.13 -0.04 7.32 7.00 1djuB1 VAL 189 H 0.19 0.55 -0.24 -0.55 8.24 8.20 1djuB1 VAL 189 HA -0.03 0.02 0.33 -0.75 4.13 3.70 1djuB1 VAL 189 HB 0.06 0.13 0.07 -0.04 2.12 2.34 1djuB1 VAL 189 HG13 0.01 -0.02 -0.25 -0.04 0.97 0.67 1djuB1 VAL 189 HG23 0.15 0.03 -0.13 -0.04 0.95 0.97 1djuB1 VAL 190 H 0.01 0.52 -0.10 -0.55 8.24 8.11 1djuB1 VAL 190 HA -0.03 0.07 0.52 -0.75 4.13 3.93 1djuB1 VAL 190 HB -0.01 0.05 0.17 -0.04 2.12 2.29 1djuB1 VAL 190 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.84 1djuB1 VAL 190 HG23 0.00 0.06 0.01 -0.04 0.95 0.98 1djuB1 GLU 191 H -0.07 0.61 -0.05 -0.55 8.60 8.54 1djuB1 GLU 191 HA -0.15 -0.04 0.28 -0.75 4.29 3.62 1djuB1 GLU 191 HB2 -0.10 -0.07 0.07 -0.04 2.09 1.95 1djuB1 GLU 191 HB3 -0.17 0.10 0.13 -0.04 1.99 2.02 1djuB1 GLU 191 HG2 -0.88 0.07 -0.24 -0.04 2.34 1.24 1djuB1 GLU 191 HG3 -0.26 -0.05 0.02 -0.04 2.34 2.01 1djuB1 HIS 192 H -0.17 0.33 -0.48 -0.55 8.41 7.54 1djuB1 HIS 192 HA -0.14 0.13 0.78 -0.75 4.63 4.64 1djuB1 HIS 192 HB2 -0.47 0.03 -0.01 -0.04 3.26 2.77 1djuB1 HIS 192 HB3 -0.22 0.01 0.09 -0.04 3.20 3.03 1djuB1 HIS 192 HD2 -0.10 0.01 -0.05 -0.04 6.97 6.78 1djuB1 HIS 192 HE1 0.01 -0.09 -0.06 -0.04 7.75 7.56 1djuB1 ASP 193 H -0.08 0.42 -0.36 -0.55 8.40 7.84 1djuB1 ASP 193 HA -0.04 0.01 0.38 -0.75 4.63 4.23 1djuB1 ASP 193 HB2 -0.04 -0.03 -0.05 -0.04 2.71 2.55 1djuB1 ASP 193 HB3 -0.02 0.06 0.14 -0.04 2.70 2.83 1djuB1 LEU 194 H -0.03 0.39 0.01 -0.55 8.37 8.20 1djuB1 LEU 194 HA 0.01 0.32 0.62 -0.75 4.35 4.55 1djuB1 LEU 194 HB2 0.01 -0.15 -0.17 -0.04 1.64 1.28 1djuB1 LEU 194 HB3 0.04 -0.05 -0.22 -0.04 1.64 1.36 1djuB1 LEU 194 HG -0.06 -0.02 -0.29 -0.04 1.64 1.22 1djuB1 LEU 194 HD13 -0.00 -0.06 -0.25 -0.04 0.93 0.58 1djuB1 LEU 194 HD23 0.02 -0.00 -0.38 -0.04 0.89 0.48 1djuB1 ILE 195 H -0.02 0.51 0.47 -0.55 8.25 8.66 1djuB1 ILE 195 HA -0.08 0.33 1.01 -0.75 4.18 4.69 1djuB1 ILE 195 HB -0.23 0.06 0.09 -0.04 1.89 1.76 1djuB1 ILE 195 HG12 -0.77 -0.01 -0.05 -0.04 1.49 0.62 1djuB1 ILE 195 HG13 -0.08 -0.09 -0.40 -0.04 1.21 0.60 1djuB1 ILE 195 HG23 -0.42 0.03 -0.05 -0.04 0.93 0.45 1djuB1 ILE 195 HD13 -0.32 -0.01 -0.17 -0.04 0.88 0.34 1djuB1 VAL 196 H -0.05 0.61 0.32 -0.55 8.24 8.56 1djuB1 VAL 196 HA 0.02 0.23 1.09 -0.75 4.13 4.72 1djuB1 VAL 196 HB -0.01 -0.13 -0.20 -0.04 2.12 1.73 1djuB1 VAL 196 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.78 1djuB1 VAL 196 HG23 0.00 0.03 -0.11 -0.04 0.95 0.83 1djuB1 ILE 197 H -0.00 0.68 0.46 -0.55 8.25 8.83 1djuB1 ILE 197 HA 0.00 0.27 1.00 -0.75 4.18 4.70 1djuB1 ILE 197 HB -0.01 -0.07 0.20 -0.04 1.89 1.96 1djuB1 ILE 197 HG12 0.09 0.05 -0.12 -0.04 1.49 1.47 1djuB1 ILE 197 HG13 0.11 0.06 -0.12 -0.04 1.21 1.22 1djuB1 ILE 197 HG23 0.17 -0.02 -0.13 -0.04 0.93 0.91 1djuB1 ILE 197 HD13 0.16 -0.00 -0.11 -0.04 0.88 0.89 1djuB1 SER 198 H -0.00 0.66 0.37 -0.55 8.46 8.94 1djuB1 SER 198 HA -0.02 0.17 0.94 -0.75 4.49 4.83 1djuB1 SER 198 HB2 -0.00 0.01 -0.05 -0.04 3.95 3.87 1djuB1 SER 198 HB3 -0.00 -0.04 0.25 -0.04 3.93 4.10 1djuB1 ASP 199 H -0.01 0.79 0.41 -0.55 8.40 9.03 1djuB1 ASP 199 HA 0.05 0.10 0.97 -0.75 4.63 5.00 1djuB1 ASP 199 HB2 0.16 0.05 0.08 -0.04 2.71 2.96 1djuB1 ASP 199 HB3 0.07 0.02 0.33 -0.04 2.70 3.08 1djuB1 GLU 200 H -0.08 0.79 0.37 -0.55 8.60 9.14 1djuB1 GLU 200 HA -0.06 0.34 0.77 -0.75 4.29 4.59 1djuB1 GLU 200 HB2 -0.09 0.11 0.15 -0.04 2.09 2.21 1djuB1 GLU 200 HB3 -0.14 -0.03 0.20 -0.04 1.99 1.98 1djuB1 GLU 200 HG2 0.20 0.15 -0.07 -0.04 2.34 2.58 1djuB1 GLU 200 HG3 0.03 -0.07 -0.32 -0.04 2.34 1.94 1djuB1 VAL 201 H -0.20 0.16 -0.15 -0.55 8.24 7.51 1djuB1 VAL 201 HA -0.32 -0.00 0.25 -0.75 4.13 3.30 1djuB1 VAL 201 HB -0.42 -0.11 0.03 -0.04 2.12 1.58 1djuB1 VAL 201 HG13 -0.24 -0.03 -0.09 -0.04 0.97 0.57 1djuB1 VAL 201 HG23 -0.67 0.04 -0.11 -0.04 0.95 0.17 1djuB1 TYR 202 H -0.17 0.22 -0.35 -0.55 8.29 7.44 1djuB1 TYR 202 HA -0.06 0.11 0.67 -0.75 4.56 4.53 1djuB1 TYR 202 HB2 -0.15 0.21 0.00 -0.04 3.06 3.08 1djuB1 TYR 202 HB3 -0.10 -0.03 0.18 -0.04 2.98 2.99 1djuB1 TYR 202 HD2 -0.16 0.13 -0.07 -0.04 7.15 7.00 1djuB1 TYR 202 HE2 -0.67 0.01 -0.10 -0.04 6.85 6.05 1djuB1 GLU 203 H -0.36 0.48 -0.23 -0.55 8.60 7.95 1djuB1 GLU 203 HA -0.52 0.04 0.03 -0.75 4.29 3.09 1djuB1 GLU 203 HB2 -1.08 0.01 0.02 -0.04 2.09 1.00 1djuB1 GLU 203 HB3 -0.93 0.12 0.17 -0.04 1.99 1.31 1djuB1 GLU 203 HG2 -0.40 0.01 0.03 -0.04 2.34 1.93 1djuB1 GLU 203 HG3 -0.75 -0.01 -0.17 -0.04 2.34 1.37 1djuB1 HIS 204 H -0.45 0.04 -0.26 -0.55 8.41 7.20 1djuB1 HIS 204 HA -0.24 0.20 0.77 -0.75 4.63 4.60 1djuB1 HIS 204 HB2 -0.67 -0.06 0.05 -0.04 3.26 2.54 1djuB1 HIS 204 HB3 -0.35 0.02 0.07 -0.04 3.20 2.90 1djuB1 HIS 204 HD2 -0.08 0.04 0.06 -0.04 6.97 6.95 1djuB1 HIS 204 HE1 -0.02 -0.02 -0.05 -0.04 7.75 7.62 1djuB1 PHE 205 H -0.27 0.50 -0.05 -0.55 8.34 7.97 1djuB1 PHE 205 HA 0.01 0.17 0.80 -0.75 4.62 4.85 1djuB1 PHE 205 HB2 -0.00 -0.10 0.24 -0.04 3.15 3.24 1djuB1 PHE 205 HB3 0.11 0.14 0.06 -0.04 3.06 3.33 1djuB1 PHE 205 HD2 0.29 0.01 -0.04 -0.04 7.28 7.50 1djuB1 PHE 205 HE2 0.26 -0.01 -0.19 -0.04 7.38 7.40 1djuB1 PHE 205 HZ 0.26 0.13 0.00 -0.04 7.32 7.67 1djuB1 ILE 206 H -0.21 0.36 -0.00 -0.55 8.25 7.85 1djuB1 ILE 206 HA -0.42 0.20 0.98 -0.75 4.18 4.18 1djuB1 ILE 206 HB -0.12 -0.02 -0.13 -0.04 1.89 1.58 1djuB1 ILE 206 HG12 -0.08 0.11 -0.24 -0.04 1.49 1.24 1djuB1 ILE 206 HG13 -0.10 -0.12 -0.22 -0.04 1.21 0.73 1djuB1 ILE 206 HG23 -0.12 -0.03 -0.27 -0.04 0.93 0.47 1djuB1 ILE 206 HD13 -0.10 0.02 -0.02 -0.04 0.88 0.74 1djuB1 TYR 207 H -0.10 0.58 0.34 -0.55 8.29 8.55 1djuB1 TYR 207 HA 0.05 0.16 0.92 -0.75 4.56 4.94 1djuB1 TYR 207 HB2 0.01 0.05 -0.05 -0.04 3.06 3.02 1djuB1 TYR 207 HB3 0.02 -0.10 0.06 -0.04 2.98 2.92 1djuB1 TYR 207 HD2 0.10 0.01 -0.33 -0.04 7.15 6.88 1djuB1 TYR 207 HE2 0.24 0.08 -0.23 -0.04 6.85 6.90 1djuB1 ASP 208 H 0.15 0.12 0.16 -0.55 8.40 8.28 1djuB1 ASP 208 HA 0.04 0.03 0.36 -0.75 4.63 4.31 1djuB1 ASP 208 HB2 0.02 0.18 -0.00 -0.04 2.71 2.87 1djuB1 ASP 208 HB3 -0.00 -0.09 0.24 -0.04 2.70 2.81 1djuB1 ASP 209 H 0.01 0.11 0.20 -0.55 8.40 8.17 1djuB1 ASP 209 HA 0.01 0.14 0.60 -0.75 4.63 4.63 1djuB1 ASP 209 HB2 0.01 -0.02 0.18 -0.04 2.71 2.84 1djuB1 ASP 209 HB3 0.01 -0.02 0.12 -0.04 2.70 2.76 1djuB1 ALA 210 H 0.01 0.44 -0.43 -0.55 8.40 7.87 1djuB1 ALA 210 HA -0.01 -0.01 0.54 -0.75 4.34 4.11 1djuB1 ALA 210 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.38 1djuB1 ARG 211 H -0.07 0.21 0.19 -0.55 8.46 8.24 1djuB1 ARG 211 HA -0.17 0.16 0.67 -0.75 4.34 4.24 1djuB1 ARG 211 HB2 -0.64 0.01 -0.10 -0.04 1.90 1.14 1djuB1 ARG 211 HB3 -0.14 0.07 -0.05 -0.04 1.80 1.65 1djuB1 ARG 211 HG2 0.18 -0.04 0.00 -0.04 1.67 1.77 1djuB1 ARG 211 HG3 0.02 0.23 0.01 -0.04 1.67 1.88 1djuB1 ARG 211 HD2 0.00 0.02 0.24 -0.04 3.22 3.44 1djuB1 ARG 211 HD3 0.50 -0.15 0.07 -0.04 3.22 3.60 1djuB1 HIS 212 H -0.23 0.23 0.14 -0.55 8.41 8.00 1djuB1 HIS 212 HA -0.23 0.12 0.90 -0.75 4.63 4.67 1djuB1 HIS 212 HB2 -0.22 0.07 0.04 -0.04 3.26 3.12 1djuB1 HIS 212 HB3 -0.27 0.02 0.15 -0.04 3.20 3.07 1djuB1 HIS 212 HD2 -0.20 0.02 -0.19 -0.04 6.97 6.56 1djuB1 HIS 212 HE1 -0.08 -0.01 0.03 -0.04 7.75 7.65 1djuB1 TYR 213 H -0.42 0.21 0.13 -0.55 8.29 7.66 1djuB1 TYR 213 HA -0.23 0.29 0.86 -0.75 4.56 4.72 1djuB1 TYR 213 HB2 -0.16 -0.06 -0.11 -0.04 3.06 2.68 1djuB1 TYR 213 HB3 -0.13 0.03 -0.04 -0.04 2.98 2.80 1djuB1 TYR 213 HD2 -0.09 0.06 -0.06 -0.04 7.15 7.02 1djuB1 TYR 213 HE2 -0.05 -0.03 -0.02 -0.04 6.85 6.71 1djuB1 SER 214 H 0.00 0.31 0.10 -0.55 8.46 8.33 1djuB1 SER 214 HA -0.07 0.14 0.80 -0.75 4.49 4.61 1djuB1 SER 214 HB2 0.02 0.18 0.11 -0.04 3.95 4.22 1djuB1 SER 214 HB3 0.03 -0.11 -0.04 -0.04 3.93 3.78 1djuB1 ILE 215 H -0.00 0.19 0.06 -0.55 8.25 7.94 1djuB1 ILE 215 HA -0.00 0.06 0.35 -0.75 4.18 3.83 1djuB1 ILE 215 HB -0.00 -0.01 0.04 -0.04 1.89 1.87 1djuB1 ILE 215 HG12 0.01 0.05 -0.06 -0.04 1.49 1.45 1djuB1 ILE 215 HG13 0.00 -0.02 -0.01 -0.04 1.21 1.15 1djuB1 ILE 215 HG23 0.00 0.02 -0.10 -0.04 0.93 0.81 1djuB1 ILE 215 HD13 0.02 0.00 -0.13 -0.04 0.88 0.73 1djuB1 ALA 216 H 0.04 0.05 -0.33 -0.55 8.40 7.61 1djuB1 ALA 216 HA 0.07 0.08 0.02 -0.75 4.34 3.76 1djuB1 ALA 216 HB3 0.16 0.01 -0.09 -0.04 1.41 1.45 1djuB1 SER 217 H 0.04 0.33 -0.57 -0.55 8.46 7.71 1djuB1 SER 217 HA 0.03 0.13 0.67 -0.75 4.49 4.57 1djuB1 SER 217 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 1djuB1 SER 217 HB3 0.03 0.04 -0.04 -0.04 3.93 3.91 1djuB1 LEU 218 H 0.02 0.43 -0.11 -0.55 8.37 8.16 1djuB1 LEU 218 HA -0.01 0.04 0.46 -0.75 4.35 4.09 1djuB1 LEU 218 HB2 -0.00 0.10 0.04 -0.04 1.64 1.74 1djuB1 LEU 218 HB3 -0.02 -0.07 0.11 -0.04 1.64 1.62 1djuB1 LEU 218 HG -0.02 0.06 0.04 -0.04 1.64 1.68 1djuB1 LEU 218 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.70 1djuB1 LEU 218 HD23 -0.07 -0.01 -0.12 -0.04 0.89 0.65 1djuB1 ASP 219 H -0.01 0.09 0.14 -0.55 8.40 8.07 1djuB1 ASP 219 HA 0.00 0.02 0.47 -0.75 4.63 4.37 1djuB1 ASP 219 HB2 -0.00 0.05 0.02 -0.04 2.71 2.74 1djuB1 ASP 219 HB3 -0.01 0.01 0.13 -0.04 2.70 2.80 1djuB1 GLY 220 H 0.02 0.11 0.18 -0.55 8.43 8.20 1djuB1 GLY 220 HA2 0.04 -0.04 0.35 -0.51 4.01 3.85 1djuB1 GLY 220 HA3 0.02 0.05 0.20 -0.51 4.01 3.77 1djuB1 MET 221 H 0.05 0.65 -0.49 -0.55 8.47 8.12 1djuB1 MET 221 HA 0.02 0.11 0.29 -0.75 4.52 4.19 1djuB1 MET 221 HB2 0.04 0.17 -0.01 -0.04 2.15 2.31 1djuB1 MET 221 HB3 0.02 -0.14 -0.18 -0.04 2.03 1.69 1djuB1 MET 221 HG2 0.02 0.22 -0.25 -0.04 2.63 2.57 1djuB1 MET 221 HG3 0.01 -0.08 -0.07 -0.04 2.56 2.38 1djuB1 MET 221 HE3 0.01 -0.02 -0.10 -0.04 2.10 1.95 1djuB1 PHE 222 H 0.19 0.17 -0.08 -0.55 8.34 8.07 1djuB1 PHE 222 HA -0.01 0.00 0.27 -0.75 4.62 4.13 1djuB1 PHE 222 HB2 -0.00 0.15 0.16 -0.04 3.15 3.42 1djuB1 PHE 222 HB3 0.01 -0.07 0.08 -0.04 3.06 3.03 1djuB1 PHE 222 HD2 0.00 -0.03 -0.09 -0.04 7.28 7.13 1djuB1 PHE 222 HE2 -0.00 -0.08 -0.16 -0.04 7.38 7.10 1djuB1 PHE 222 HZ -0.02 0.05 -0.17 -0.04 7.32 7.14 1djuB1 GLU 223 H 0.09 0.15 -0.33 -0.55 8.60 7.96 1djuB1 GLU 223 HA -0.09 -0.00 0.42 -0.75 4.29 3.86 1djuB1 GLU 223 HB2 0.05 0.15 0.06 -0.04 2.09 2.31 1djuB1 GLU 223 HB3 0.08 0.02 0.06 -0.04 1.99 2.10 1djuB1 GLU 223 HG2 0.10 0.02 0.03 -0.04 2.34 2.44 1djuB1 GLU 223 HG3 0.16 -0.05 0.03 -0.04 2.34 2.45 1djuB1 ARG 224 H -0.05 0.43 -0.15 -0.55 8.46 8.14 1djuB1 ARG 224 HA -0.05 0.10 0.54 -0.75 4.34 4.18 1djuB1 ARG 224 HB2 -0.01 -0.04 0.10 -0.04 1.90 1.90 1djuB1 ARG 224 HB3 -0.03 -0.05 0.07 -0.04 1.80 1.75 1djuB1 ARG 224 HG2 -0.01 -0.09 -0.05 -0.04 1.67 1.48 1djuB1 ARG 224 HG3 -0.02 0.32 0.07 -0.04 1.67 2.00 1djuB1 ARG 224 HD2 -0.01 -0.10 -0.03 -0.04 3.22 3.04 1djuB1 ARG 224 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.14 1djuB1 THR 225 H -0.25 0.42 -0.23 -0.55 8.28 7.68 1djuB1 THR 225 HA -0.12 0.27 1.23 -0.75 4.39 5.02 1djuB1 THR 225 HB -0.13 -0.04 -0.06 -0.04 4.32 4.06 1djuB1 THR 225 HG23 -0.04 -0.06 -0.26 -0.04 1.22 0.82 1djuB1 ILE 226 H -0.09 0.67 0.36 -0.55 8.25 8.64 1djuB1 ILE 226 HA -0.15 0.20 0.91 -0.75 4.18 4.39 1djuB1 ILE 226 HB -0.02 -0.08 0.20 -0.04 1.89 1.94 1djuB1 ILE 226 HG12 -0.17 -0.00 -0.07 -0.04 1.49 1.21 1djuB1 ILE 226 HG13 -0.15 0.04 -0.17 -0.04 1.21 0.89 1djuB1 ILE 226 HG23 -0.06 -0.02 -0.19 -0.04 0.93 0.62 1djuB1 ILE 226 HD13 0.08 0.00 -0.13 -0.04 0.88 0.79 1djuB1 THR 227 H -0.04 0.65 0.27 -0.55 8.28 8.61 1djuB1 THR 227 HA -0.02 0.12 1.12 -0.75 4.39 4.85 1djuB1 THR 227 HB 0.01 -0.08 0.08 -0.04 4.32 4.29 1djuB1 THR 227 HG23 0.05 0.04 -0.05 -0.04 1.22 1.21 1djuB1 VAL 228 H -0.04 0.75 0.44 -0.55 8.24 8.84 1djuB1 VAL 228 HA -0.20 0.36 1.24 -0.75 4.13 4.78 1djuB1 VAL 228 HB -0.24 0.05 0.09 -0.04 2.12 1.99 1djuB1 VAL 228 HG13 -0.00 0.03 -0.21 -0.04 0.97 0.75 1djuB1 VAL 228 HG23 -0.15 -0.05 -0.05 -0.04 0.95 0.66 1djuB1 ASN 229 H -0.61 0.76 0.40 -0.55 8.53 8.53 1djuB1 ASN 229 HA -0.39 -0.04 0.40 -0.75 4.76 3.98 1djuB1 ASN 229 HB2 -0.34 0.09 -0.36 -0.04 2.88 2.23 1djuB1 ASN 229 HB3 -1.19 0.04 -0.11 -0.04 2.79 1.49 1djuB1 ASN 229 HD21 -0.17 0.04 -0.05 -0.04 7.03 6.82 1djuB1 ASN 229 HD22 -0.08 0.02 -0.11 -0.04 7.74 7.53 1djuB1 GLY 230 H -0.51 0.43 0.24 -0.55 8.43 8.04 1djuB1 GLY 230 HA2 -0.35 0.10 0.43 -0.51 4.01 3.67 1djuB1 GLY 230 HA3 -0.22 -0.07 0.57 -0.51 4.01 3.78 1djuB1 PHE 231 H 0.22 0.55 0.30 -0.55 8.34 8.86 1djuB1 PHE 231 HA -0.22 0.18 0.62 -0.75 4.62 4.44 1djuB1 PHE 231 HB2 -0.01 0.07 0.06 -0.04 3.15 3.24 1djuB1 PHE 231 HB3 -0.01 0.02 0.03 -0.04 3.06 3.06 1djuB1 PHE 231 HD2 0.12 0.04 -0.15 -0.04 7.28 7.25 1djuB1 PHE 231 HE2 0.19 0.08 -0.17 -0.04 7.38 7.44 1djuB1 PHE 231 HZ -0.05 0.05 -0.17 -0.04 7.32 7.10 1djuB1 SER 232 H 0.05 0.09 0.00 -0.55 8.46 8.06 1djuB1 SER 232 HA 0.11 -0.04 -0.08 -0.75 4.49 3.73 1djuB1 SER 232 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.93 1djuB1 SER 232 HB3 0.09 0.09 -0.04 -0.04 3.93 4.02 1djuB1 LYS 233 H -0.06 0.09 -0.15 -0.55 8.42 7.74 1djuB1 LYS 233 HA 0.26 0.16 0.53 -0.75 4.32 4.52 1djuB1 LYS 233 HB2 -0.16 0.23 0.07 -0.04 1.87 1.97 1djuB1 LYS 233 HB3 0.22 0.05 -0.01 -0.04 1.79 2.01 1djuB1 LYS 233 HG2 -0.22 -0.16 -0.05 -0.04 1.46 0.99 1djuB1 LYS 233 HG3 -0.89 0.03 -0.13 -0.04 1.46 0.43 1djuB1 LYS 233 HD2 0.36 0.06 -0.10 -0.04 1.69 1.97 1djuB1 LYS 233 HD3 0.22 -0.01 -0.21 -0.04 1.68 1.63 1djuB1 LYS 233 HE2 0.23 0.28 0.04 -0.04 2.99 3.49 1djuB1 LYS 233 HE3 0.07 -0.14 -0.06 -0.04 2.99 2.81 1djuB1 THR 234 H -0.07 0.09 -0.05 -0.55 8.28 7.71 1djuB1 THR 234 HA 0.28 0.12 0.16 -0.75 4.39 4.19 1djuB1 THR 234 HB -0.17 0.01 0.08 -0.04 4.32 4.20 1djuB1 THR 234 HG23 -0.19 0.03 0.11 -0.04 1.22 1.13 1djuB1 PHE 235 H 0.04 0.37 -0.19 -0.55 8.34 8.01 1djuB1 PHE 235 HA -0.06 0.25 0.95 -0.75 4.62 5.00 1djuB1 PHE 235 HB2 -0.07 0.02 0.05 -0.04 3.15 3.11 1djuB1 PHE 235 HB3 -0.20 -0.04 0.16 -0.04 3.06 2.94 1djuB1 PHE 235 HD2 -0.08 0.08 -0.10 -0.04 7.28 7.14 1djuB1 PHE 235 HE2 -0.59 0.03 -0.14 -0.04 7.38 6.64 1djuB1 PHE 235 HZ -0.74 0.07 -0.12 -0.04 7.32 6.49 1djuB1 ALA 236 H 0.22 0.32 -0.38 -0.55 8.40 8.02 1djuB1 ALA 236 HA 0.20 0.08 0.33 -0.75 4.34 4.20 1djuB1 ALA 236 HB3 0.18 0.06 -0.22 -0.04 1.41 1.39 1djuB1 MET 237 H 0.11 0.33 -0.10 -0.55 8.47 8.26 1djuB1 MET 237 HA 0.06 0.22 0.72 -0.75 4.52 4.76 1djuB1 MET 237 HB2 0.00 0.03 -0.36 -0.04 2.15 1.79 1djuB1 MET 237 HB3 -0.21 -0.13 0.03 -0.04 2.03 1.68 1djuB1 MET 237 HG2 -1.47 -0.00 -0.13 -0.04 2.63 0.99 1djuB1 MET 237 HG3 -0.28 0.29 -0.46 -0.04 2.56 2.07 1djuB1 MET 237 HE3 -0.69 -0.02 -0.08 -0.04 2.10 1.27 1djuB1 THR 238 H 0.19 0.34 -0.13 -0.55 8.28 8.13 1djuB1 THR 238 HA 0.16 -0.09 0.33 -0.75 4.39 4.03 1djuB1 THR 238 HB 0.14 0.04 0.04 -0.04 4.32 4.50 1djuB1 THR 238 HG23 0.16 0.03 0.01 -0.04 1.22 1.38 1djuB1 GLY 239 H 0.28 0.16 -0.21 -0.55 8.43 8.11 1djuB1 GLY 239 HA2 0.12 0.13 0.35 -0.51 4.01 4.11 1djuB1 GLY 239 HA3 0.13 0.06 0.26 -0.51 4.01 3.96 1djuB1 TRP 240 H 0.46 0.38 -0.54 -0.55 7.97 7.73 1djuB1 TRP 240 HA 0.01 0.16 0.53 -0.75 4.62 4.57 1djuB1 TRP 240 HB2 0.05 0.09 0.04 -0.04 3.23 3.37 1djuB1 TRP 240 HB3 -0.01 -0.03 -0.03 -0.04 3.23 3.12 1djuB1 TRP 240 HD1 0.06 -0.16 -0.16 -0.04 7.22 6.92 1djuB1 TRP 240 HE1 0.04 0.03 -0.02 -0.04 10.20 10.22 1djuB1 TRP 240 HE3 -0.04 -0.03 -0.01 -0.04 7.59 7.47 1djuB1 TRP 240 HZ2 0.02 -0.00 -0.08 -0.04 7.44 7.33 1djuB1 TRP 240 HZ3 0.04 -0.02 -0.03 -0.04 7.13 7.08 1djuB1 TRP 240 HH2 0.03 0.00 -0.19 -0.04 7.19 6.99 1djuB1 ARG 241 H 0.22 0.21 -0.12 -0.55 8.46 8.21 1djuB1 ARG 241 HA 0.11 -0.06 0.25 -0.75 4.34 3.89 1djuB1 ARG 241 HB2 0.06 0.17 0.00 -0.04 1.90 2.09 1djuB1 ARG 241 HB3 0.06 -0.05 -0.02 -0.04 1.80 1.75 1djuB1 ARG 241 HG2 0.07 0.14 -0.48 -0.04 1.67 1.36 1djuB1 ARG 241 HG3 0.05 0.02 -0.11 -0.04 1.67 1.59 1djuB1 ARG 241 HD2 0.11 0.18 0.04 -0.04 3.22 3.51 1djuB1 ARG 241 HD3 0.07 0.02 -0.05 -0.04 3.22 3.23 1djuB1 LEU 242 H 0.16 0.13 0.05 -0.55 8.37 8.17 1djuB1 LEU 242 HA 0.12 0.45 1.09 -0.75 4.35 5.25 1djuB1 LEU 242 HB2 0.10 0.11 -0.33 -0.04 1.64 1.48 1djuB1 LEU 242 HB3 0.11 -0.14 0.04 -0.04 1.64 1.60 1djuB1 LEU 242 HG 0.12 0.01 -0.04 -0.04 1.64 1.68 1djuB1 LEU 242 HD13 0.03 0.06 0.07 -0.04 0.93 1.05 1djuB1 LEU 242 HD23 -0.36 -0.02 -0.13 -0.04 0.89 0.34 1djuB1 GLY 243 H 0.14 0.71 0.25 -0.55 8.43 8.98 1djuB1 GLY 243 HA2 0.07 -0.05 0.88 -0.51 4.01 4.40 1djuB1 GLY 243 HA3 -0.02 -0.06 0.10 -0.51 4.01 3.51 1djuB1 PHE 244 H -0.39 0.68 0.38 -0.55 8.34 8.46 1djuB1 PHE 244 HA -0.01 0.20 0.61 -0.75 4.62 4.67 1djuB1 PHE 244 HB2 0.01 0.13 0.05 -0.04 3.15 3.30 1djuB1 PHE 244 HB3 0.08 0.01 -0.02 -0.04 3.06 3.09 1djuB1 PHE 244 HD2 0.02 0.02 -0.43 -0.04 7.28 6.84 1djuB1 PHE 244 HE2 -0.45 0.01 -0.24 -0.04 7.38 6.66 1djuB1 PHE 244 HZ -0.22 0.05 -0.16 -0.04 7.32 6.95 1djuB1 VAL 245 H 0.15 0.59 0.34 -0.55 8.24 8.77 1djuB1 VAL 245 HA -0.04 0.35 1.12 -0.75 4.13 4.81 1djuB1 VAL 245 HB -0.04 0.07 -0.11 -0.04 2.12 2.00 1djuB1 VAL 245 HG13 -0.12 -0.03 -0.18 -0.04 0.97 0.61 1djuB1 VAL 245 HG23 -0.02 -0.01 -0.16 -0.04 0.95 0.72 1djuB1 ALA 246 H 0.07 0.45 0.30 -0.55 8.40 8.67 1djuB1 ALA 246 HA 0.12 0.43 0.98 -0.75 4.34 5.12 1djuB1 ALA 246 HB3 0.20 -0.04 0.03 -0.04 1.41 1.57 1djuB1 ALA 247 H 0.07 0.57 0.25 -0.55 8.40 8.75 1djuB1 ALA 247 HA -0.41 0.36 0.72 -0.75 4.34 4.25 1djuB1 ALA 247 HB3 -0.21 -0.02 -0.06 -0.04 1.41 1.08 1djuB1 PRO 248 HA 0.05 0.00 0.60 -0.51 4.44 4.59 1djuB1 PRO 248 HB2 -0.39 -0.11 0.05 -0.04 2.28 1.79 1djuB1 PRO 248 HB3 0.05 -0.00 0.16 -0.04 2.02 2.19 1djuB1 PRO 248 HG2 -0.22 0.28 0.16 -0.04 2.03 2.20 1djuB1 PRO 248 HG3 -0.37 0.03 0.17 -0.04 2.03 1.82 1djuB1 PRO 248 HD2 -0.47 0.04 0.18 -0.04 3.68 3.39 1djuB1 PRO 248 HD3 -0.67 0.46 0.31 -0.04 3.65 3.71 1djuB1 SER 249 H 0.10 0.11 0.19 -0.55 8.46 8.31 1djuB1 SER 249 HA 0.03 0.28 0.43 -0.75 4.49 4.47 1djuB1 SER 249 HB2 0.15 -0.03 0.13 -0.04 3.95 4.17 1djuB1 SER 249 HB3 0.10 0.03 0.05 -0.04 3.93 4.06 1djuB1 TRP 250 H 0.24 0.11 -0.19 -0.55 7.97 7.59 1djuB1 TRP 250 HA 0.03 0.05 0.32 -0.75 4.62 4.27 1djuB1 TRP 250 HB2 0.02 0.07 0.08 -0.04 3.23 3.36 1djuB1 TRP 250 HB3 0.01 -0.05 0.08 -0.04 3.23 3.24 1djuB1 TRP 250 HD1 -0.01 -0.11 0.02 -0.04 7.22 7.08 1djuB1 TRP 250 HE1 -0.06 0.09 0.03 -0.04 10.20 10.22 1djuB1 TRP 250 HE3 0.04 -0.02 -0.16 -0.04 7.59 7.41 1djuB1 TRP 250 HZ2 -0.15 0.07 -0.02 -0.04 7.44 7.30 1djuB1 TRP 250 HZ3 0.11 0.23 -0.11 -0.04 7.13 7.32 1djuB1 TRP 250 HH2 -0.15 0.04 -0.09 -0.04 7.19 6.96 1djuB1 ILE 251 H -0.85 0.30 -0.24 -0.55 8.25 6.91 1djuB1 ILE 251 HA -0.45 0.14 0.55 -0.75 4.18 3.67 1djuB1 ILE 251 HB -0.58 0.10 0.06 -0.04 1.89 1.43 1djuB1 ILE 251 HG12 -1.26 0.07 -0.06 -0.04 1.49 0.20 1djuB1 ILE 251 HG13 -2.69 -0.10 -0.06 -0.04 1.21 -1.68 1djuB1 ILE 251 HG23 -0.25 0.00 -0.13 -0.04 0.93 0.51 1djuB1 ILE 251 HD13 -0.65 0.02 -0.08 -0.04 0.88 0.13 1djuB1 ILE 252 H -0.19 0.46 -0.14 -0.55 8.25 7.83 1djuB1 ILE 252 HA -0.06 -0.03 0.17 -0.75 4.18 3.51 1djuB1 ILE 252 HB -0.02 0.16 0.13 -0.04 1.89 2.12 1djuB1 ILE 252 HG12 -0.07 0.14 -0.23 -0.04 1.49 1.29 1djuB1 ILE 252 HG13 0.01 -0.11 -0.24 -0.04 1.21 0.83 1djuB1 ILE 252 HG23 0.01 -0.03 -0.27 -0.04 0.93 0.60 1djuB1 ILE 252 HD13 -0.04 -0.04 -0.31 -0.04 0.88 0.45 1djuB1 GLU 253 H 0.02 0.73 -0.07 -0.55 8.60 8.73 1djuB1 GLU 253 HA 0.04 -0.05 0.30 -0.75 4.29 3.83 1djuB1 GLU 253 HB2 0.07 -0.06 0.09 -0.04 2.09 2.15 1djuB1 GLU 253 HB3 0.10 0.14 0.15 -0.04 1.99 2.33 1djuB1 GLU 253 HG2 0.09 0.03 -0.24 -0.04 2.34 2.18 1djuB1 GLU 253 HG3 0.08 -0.06 -0.01 -0.04 2.34 2.31 1djuB1 ARG 254 H 0.06 0.39 -0.34 -0.55 8.46 8.02 1djuB1 ARG 254 HA 0.10 0.00 0.47 -0.75 4.34 4.17 1djuB1 ARG 254 HB2 0.11 0.11 0.19 -0.04 1.90 2.26 1djuB1 ARG 254 HB3 0.14 0.01 0.09 -0.04 1.80 2.00 1djuB1 ARG 254 HG2 0.15 -0.07 0.04 -0.04 1.67 1.75 1djuB1 ARG 254 HG3 0.16 -0.14 0.03 -0.04 1.67 1.68 1djuB1 ARG 254 HD2 0.34 -0.13 0.08 -0.04 3.22 3.47 1djuB1 ARG 254 HD3 0.34 0.10 0.15 -0.04 3.22 3.76 1djuB1 MET 255 H 0.02 0.58 -0.11 -0.55 8.47 8.42 1djuB1 MET 255 HA 0.09 0.08 0.35 -0.75 4.52 4.29 1djuB1 MET 255 HB2 -0.02 0.08 0.00 -0.04 2.15 2.17 1djuB1 MET 255 HB3 -0.04 -0.13 -0.12 -0.04 2.03 1.71 1djuB1 MET 255 HG2 -0.02 0.08 -0.39 -0.04 2.63 2.25 1djuB1 MET 255 HG3 -0.03 0.23 -0.10 -0.04 2.56 2.62 1djuB1 MET 255 HE3 -0.09 -0.03 -0.21 -0.04 2.10 1.73 1djuB1 VAL 256 H 0.03 0.55 -0.16 -0.55 8.24 8.11 1djuB1 VAL 256 HA 0.01 0.07 0.46 -0.75 4.13 3.91 1djuB1 VAL 256 HB -0.01 -0.06 -0.09 -0.04 2.12 1.92 1djuB1 VAL 256 HG13 0.01 0.06 -0.09 -0.04 0.97 0.92 1djuB1 VAL 256 HG23 0.00 0.01 -0.14 -0.04 0.95 0.78 1djuB1 LYS 257 H 0.07 0.39 -0.30 -0.55 8.42 8.01 1djuB1 LYS 257 HA 0.00 -0.01 0.44 -0.75 4.32 4.00 1djuB1 LYS 257 HB2 0.08 0.06 0.15 -0.04 1.87 2.13 1djuB1 LYS 257 HB3 0.12 0.15 0.15 -0.04 1.79 2.17 1djuB1 LYS 257 HG2 0.22 -0.03 -0.05 -0.04 1.46 1.55 1djuB1 LYS 257 HG3 0.12 -0.06 0.06 -0.04 1.46 1.53 1djuB1 LYS 257 HD2 0.11 0.06 -0.04 -0.04 1.69 1.79 1djuB1 LYS 257 HD3 0.17 -0.04 -0.03 -0.04 1.68 1.74 1djuB1 LYS 257 HE2 0.09 -0.06 0.00 -0.04 2.99 2.98 1djuB1 LYS 257 HE3 0.09 0.04 0.01 -0.04 2.99 3.08 1djuB1 PHE 258 H 0.23 0.56 -0.15 -0.55 8.34 8.43 1djuB1 PHE 258 HA 0.12 0.01 0.28 -0.75 4.62 4.28 1djuB1 PHE 258 HB2 0.05 0.15 0.11 -0.04 3.15 3.41 1djuB1 PHE 258 HB3 0.02 0.09 0.09 -0.04 3.06 3.21 1djuB1 PHE 258 HD2 0.04 0.02 -0.08 -0.04 7.28 7.22 1djuB1 PHE 258 HE2 0.03 0.03 -0.09 -0.04 7.38 7.32 1djuB1 PHE 258 HZ 0.03 -0.02 -0.08 -0.04 7.32 7.21 1djuB1 GLN 259 H 0.09 0.37 -0.36 -0.55 8.47 8.03 1djuB1 GLN 259 HA 0.05 -0.11 0.33 -0.75 4.36 3.87 1djuB1 GLN 259 HB2 -0.02 0.08 0.07 -0.04 2.15 2.25 1djuB1 GLN 259 HB3 -0.02 0.14 0.08 -0.04 2.02 2.18 1djuB1 GLN 259 HG2 -0.02 0.21 -0.11 -0.04 2.40 2.44 1djuB1 GLN 259 HG3 -0.02 -0.07 -0.27 -0.04 2.39 1.99 1djuB1 GLN 259 HE21 -0.04 -0.17 -0.06 -0.04 6.97 6.66 1djuB1 GLN 259 HE22 -0.02 0.20 -0.07 -0.04 7.69 7.76 1djuB1 MET 260 H -0.16 0.51 -0.28 -0.55 8.47 8.00 1djuB1 MET 260 HA -0.21 -0.01 0.43 -0.75 4.52 3.97 1djuB1 MET 260 HB2 -1.05 0.15 0.04 -0.04 2.15 1.24 1djuB1 MET 260 HB3 -0.51 -0.09 0.11 -0.04 2.03 1.50 1djuB1 MET 260 HG2 -0.17 -0.11 0.10 -0.04 2.63 2.41 1djuB1 MET 260 HG3 -0.18 0.42 0.22 -0.04 2.56 2.98 1djuB1 MET 260 HE3 -0.04 -0.03 -0.04 -0.04 2.10 1.95 1djuB1 TYR 261 H -0.14 0.48 -0.43 -0.55 8.29 7.65 1djuB1 TYR 261 HA 0.03 0.12 0.82 -0.75 4.56 4.77 1djuB1 TYR 261 HB2 -0.00 0.06 0.06 -0.04 3.06 3.14 1djuB1 TYR 261 HB3 -0.00 -0.07 0.17 -0.04 2.98 3.04 1djuB1 TYR 261 HD2 -0.02 0.03 -0.04 -0.04 7.15 7.07 1djuB1 TYR 261 HE2 -0.01 -0.04 -0.05 -0.04 6.85 6.71 1djuB1 ASN 262 H 0.06 0.34 -0.36 -0.55 8.53 8.02 1djuB1 ASN 262 HA 0.15 0.13 0.79 -0.75 4.76 5.08 1djuB1 ASN 262 HB2 0.37 0.17 -0.11 -0.04 2.88 3.26 1djuB1 ASN 262 HB3 0.08 -0.14 0.19 -0.04 2.79 2.88 1djuB1 ASN 262 HD21 -0.09 -0.05 -0.04 -0.04 7.03 6.81 1djuB1 ASN 262 HD22 -0.26 0.01 -0.07 -0.04 7.74 7.37 1djuB1 ALA 263 H 0.02 0.11 0.13 -0.55 8.40 8.11 1djuB1 ALA 263 HA 0.04 0.25 0.77 -0.75 4.34 4.65 1djuB1 ALA 263 HB3 0.01 -0.02 0.06 -0.04 1.41 1.43 1djuB1 THR 264 H -0.01 0.40 -0.22 -0.55 8.28 7.91 1djuB1 THR 264 HA -0.07 0.05 0.27 -0.75 4.39 3.88 1djuB1 THR 264 HB 0.01 0.12 0.15 -0.04 4.32 4.56 1djuB1 THR 264 HG23 -0.25 -0.02 -0.05 -0.04 1.22 0.86 1djuB1 CYS 265 H 0.03 0.71 0.22 -0.55 8.50 8.91 1djuB1 CYS 265 HA 0.01 0.18 0.55 -0.75 4.58 4.57 1djuB1 CYS 265 HB2 0.04 0.01 -0.07 -0.04 2.97 2.91 1djuB1 CYS 265 HB3 0.01 0.11 -0.44 -0.04 2.97 2.61 1djuB1 PRO 266 HA 0.01 0.12 0.56 -0.51 4.44 4.61 1djuB1 PRO 266 HB2 0.00 -0.04 -0.10 -0.04 2.28 2.10 1djuB1 PRO 266 HB3 0.02 0.10 -0.00 -0.04 2.02 2.10 1djuB1 PRO 266 HG2 0.03 -0.08 -0.14 -0.04 2.03 1.81 1djuB1 PRO 266 HG3 0.02 0.06 -0.35 -0.04 2.03 1.72 1djuB1 PRO 266 HD2 0.02 -0.01 0.05 -0.04 3.68 3.71 1djuB1 PRO 266 HD3 0.02 0.33 0.09 -0.04 3.65 4.04 1djuB1 VAL 267 H -0.06 0.17 0.13 -0.55 8.24 7.92 1djuB1 VAL 267 HA -0.08 0.14 0.57 -0.75 4.13 4.00 1djuB1 VAL 267 HB -0.15 0.11 0.09 -0.04 2.12 2.13 1djuB1 VAL 267 HG13 -0.13 0.02 0.14 -0.04 0.97 0.97 1djuB1 VAL 267 HG23 -0.77 -0.07 0.00 -0.04 0.95 0.07 1djuB1 THR 268 H -0.05 0.29 0.15 -0.55 8.28 8.12 1djuB1 THR 268 HA 0.01 -0.01 0.36 -0.75 4.39 3.99 1djuB1 THR 268 HB 0.10 0.11 -0.06 -0.04 4.32 4.43 1djuB1 THR 268 HG23 0.08 -0.04 -0.15 -0.04 1.22 1.07 1djuB1 PHE 269 H -0.01 0.28 0.00 -0.55 8.34 8.06 1djuB1 PHE 269 HA 0.04 -0.00 0.39 -0.75 4.62 4.29 1djuB1 PHE 269 HB2 0.01 -0.05 0.03 -0.04 3.15 3.09 1djuB1 PHE 269 HB3 -0.04 0.29 0.05 -0.04 3.06 3.32 1djuB1 PHE 269 HD2 -0.02 0.14 -0.00 -0.04 7.28 7.36 1djuB1 PHE 269 HE2 -0.10 0.02 -0.02 -0.04 7.38 7.25 1djuB1 PHE 269 HZ -0.08 0.03 -0.01 -0.04 7.32 7.22 1djuB1 ILE 270 H -0.62 0.16 -0.37 -0.55 8.25 6.88 1djuB1 ILE 270 HA 0.23 0.03 0.53 -0.75 4.18 4.21 1djuB1 ILE 270 HB -0.18 0.15 0.13 -0.04 1.89 1.94 1djuB1 ILE 270 HG12 -0.01 -0.03 0.01 -0.04 1.49 1.42 1djuB1 ILE 270 HG13 -0.73 -0.06 -0.00 -0.04 1.21 0.37 1djuB1 ILE 270 HG23 0.25 0.03 -0.12 -0.04 0.93 1.04 1djuB1 ILE 270 HD13 -0.15 0.02 0.07 -0.04 0.88 0.79 1djuB1 GLN 271 H -0.04 0.54 -0.15 -0.55 8.47 8.28 1djuB1 GLN 271 HA -0.08 -0.01 0.44 -0.75 4.36 3.96 1djuB1 GLN 271 HB2 0.02 0.30 0.18 -0.04 2.15 2.61 1djuB1 GLN 271 HB3 0.01 -0.16 0.02 -0.04 2.02 1.84 1djuB1 GLN 271 HG2 -0.02 -0.05 -0.00 -0.04 2.40 2.29 1djuB1 GLN 271 HG3 -0.03 0.25 -0.10 -0.04 2.39 2.47 1djuB1 GLN 271 HE21 0.03 0.00 -0.08 -0.04 6.97 6.88 1djuB1 GLN 271 HE22 0.00 0.13 -0.49 -0.04 7.69 7.29 1djuB1 TYR 272 H 0.18 0.45 -0.13 -0.55 8.29 8.24 1djuB1 TYR 272 HA -0.03 -0.02 0.54 -0.75 4.56 4.29 1djuB1 TYR 272 HB2 0.03 -0.00 0.09 -0.04 3.06 3.14 1djuB1 TYR 272 HB3 0.08 0.14 0.15 -0.04 2.98 3.31 1djuB1 TYR 272 HD2 0.05 0.03 -0.10 -0.04 7.15 7.08 1djuB1 TYR 272 HE2 0.06 0.03 -0.03 -0.04 6.85 6.87 1djuB1 ALA 273 H 0.24 0.46 -0.18 -0.55 8.40 8.38 1djuB1 ALA 273 HA 0.01 0.01 0.37 -0.75 4.34 3.98 1djuB1 ALA 273 HB3 0.27 0.06 -0.00 -0.04 1.41 1.69 1djuB1 ALA 274 H -0.13 0.60 -0.14 -0.55 8.40 8.18 1djuB1 ALA 274 HA -0.30 -0.01 0.36 -0.75 4.34 3.64 1djuB1 ALA 274 HB3 -0.71 0.02 0.04 -0.04 1.41 0.72 1djuB1 ALA 275 H -0.17 0.48 -0.27 -0.55 8.40 7.88 1djuB1 ALA 275 HA -0.06 0.01 0.37 -0.75 4.34 3.91 1djuB1 ALA 275 HB3 -0.15 0.02 0.01 -0.04 1.41 1.25 1djuB1 LYS 276 H -0.45 0.56 -0.05 -0.55 8.42 7.93 1djuB1 LYS 276 HA -0.38 0.02 0.39 -0.75 4.32 3.60 1djuB1 LYS 276 HB2 -0.97 0.11 0.16 -0.04 1.87 1.14 1djuB1 LYS 276 HB3 -1.73 -0.05 -0.00 -0.04 1.79 -0.04 1djuB1 LYS 276 HG2 -0.47 -0.02 0.03 -0.04 1.46 0.95 1djuB1 LYS 276 HG3 -0.85 0.04 0.05 -0.04 1.46 0.66 1djuB1 LYS 276 HD2 -0.77 0.01 -0.02 -0.04 1.69 0.87 1djuB1 LYS 276 HD3 -0.72 -0.02 0.01 -0.04 1.68 0.91 1djuB1 LYS 276 HE2 -0.15 -0.01 -0.00 -0.04 2.99 2.79 1djuB1 LYS 276 HE3 -0.14 -0.00 -0.01 -0.04 2.99 2.80 1djuB1 ALA 277 H -0.30 0.50 -0.35 -0.55 8.40 7.70 1djuB1 ALA 277 HA -0.06 -0.05 0.36 -0.75 4.34 3.83 1djuB1 ALA 277 HB3 -0.35 0.01 0.07 -0.04 1.41 1.10 1djuB1 LEU 278 H 0.04 0.48 -0.17 -0.55 8.37 8.16 1djuB1 LEU 278 HA 0.39 0.01 0.39 -0.75 4.35 4.38 1djuB1 LEU 278 HB2 0.14 0.11 0.09 -0.04 1.64 1.93 1djuB1 LEU 278 HB3 0.27 -0.02 -0.03 -0.04 1.64 1.82 1djuB1 LEU 278 HG 0.44 0.11 -0.02 -0.04 1.64 2.13 1djuB1 LEU 278 HD13 0.13 0.00 -0.24 -0.04 0.93 0.78 1djuB1 LEU 278 HD23 0.42 -0.02 -0.04 -0.04 0.89 1.20 1djuB1 LYS 279 H 0.03 0.29 -0.45 -0.55 8.42 7.73 1djuB1 LYS 279 HA 0.14 0.11 0.64 -0.75 4.32 4.46 1djuB1 LYS 279 HB2 -0.05 0.16 0.09 -0.04 1.87 2.03 1djuB1 LYS 279 HB3 0.01 -0.07 0.13 -0.04 1.79 1.81 1djuB1 LYS 279 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 1djuB1 LYS 279 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 1djuB1 LYS 279 HD2 0.05 -0.10 -0.14 -0.04 1.69 1.45 1djuB1 LYS 279 HD3 -0.04 0.14 -0.01 -0.04 1.68 1.73 1djuB1 LYS 279 HE2 -0.00 -0.08 0.01 -0.04 2.99 2.88 1djuB1 LYS 279 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1djuB1 ASP 280 H 0.08 0.48 -0.31 -0.55 8.40 8.10 1djuB1 ASP 280 HA 0.07 0.13 0.93 -0.75 4.63 5.00 1djuB1 ASP 280 HB2 0.15 0.24 -0.00 -0.04 2.71 3.06 1djuB1 ASP 280 HB3 0.09 -0.03 0.09 -0.04 2.70 2.81 1djuB1 GLU 281 H 0.05 0.23 0.20 -0.55 8.60 8.53 1djuB1 GLU 281 HA 0.18 0.12 0.35 -0.75 4.29 4.18 1djuB1 GLU 281 HB2 0.05 0.11 0.16 -0.04 2.09 2.37 1djuB1 GLU 281 HB3 -0.00 -0.05 0.19 -0.04 1.99 2.09 1djuB1 GLU 281 HG2 0.05 -0.02 0.03 -0.04 2.34 2.36 1djuB1 GLU 281 HG3 0.03 0.06 0.04 -0.04 2.34 2.44 1djuB1 ARG 282 H -0.16 0.12 -0.08 -0.55 8.46 7.79 1djuB1 ARG 282 HA -0.15 0.09 0.37 -0.75 4.34 3.89 1djuB1 ARG 282 HB2 -1.00 0.02 -0.01 -0.04 1.90 0.87 1djuB1 ARG 282 HB3 -0.61 -0.01 0.05 -0.04 1.80 1.18 1djuB1 ARG 282 HG2 -0.23 0.04 0.03 -0.04 1.67 1.47 1djuB1 ARG 282 HG3 -0.17 -0.01 0.04 -0.04 1.67 1.49 1djuB1 ARG 282 HD2 -0.13 0.05 0.03 -0.04 3.22 3.12 1djuB1 ARG 282 HD3 -0.26 -0.03 0.03 -0.04 3.22 2.91 1djuB1 SER 283 H -0.18 0.46 -0.46 -0.55 8.46 7.73 1djuB1 SER 283 HA -0.24 -0.00 0.52 -0.75 4.49 4.01 1djuB1 SER 283 HB2 -0.87 0.23 0.23 -0.04 3.95 3.51 1djuB1 SER 283 HB3 -1.21 -0.05 0.07 -0.04 3.93 2.70 1djuB1 TRP 284 H -0.08 0.35 0.01 -0.55 7.97 7.70 1djuB1 TRP 284 HA 0.01 0.05 0.27 -0.75 4.62 4.20 1djuB1 TRP 284 HB2 -0.01 0.07 0.18 -0.04 3.23 3.43 1djuB1 TRP 284 HB3 -0.02 0.02 0.10 -0.04 3.23 3.29 1djuB1 TRP 284 HD1 0.02 -0.02 -0.11 -0.04 7.22 7.07 1djuB1 TRP 284 HE1 0.08 0.47 0.09 -0.04 10.20 10.79 1djuB1 TRP 284 HE3 -0.20 -0.03 0.02 -0.04 7.59 7.34 1djuB1 TRP 284 HZ2 0.12 0.01 0.03 -0.04 7.44 7.56 1djuB1 TRP 284 HZ3 -0.86 -0.02 -0.03 -0.04 7.13 6.18 1djuB1 TRP 284 HH2 -0.13 -0.04 -0.04 -0.04 7.19 6.93 1djuB1 LYS 285 H 0.06 0.31 -0.28 -0.55 8.42 7.96 1djuB1 LYS 285 HA 0.06 0.06 0.49 -0.75 4.32 4.18 1djuB1 LYS 285 HB2 0.01 0.12 0.09 -0.04 1.87 2.05 1djuB1 LYS 285 HB3 -0.04 0.10 0.09 -0.04 1.79 1.90 1djuB1 LYS 285 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.35 1djuB1 LYS 285 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 1djuB1 LYS 285 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.53 1djuB1 LYS 285 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1djuB1 LYS 285 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 1djuB1 LYS 285 HE3 0.04 0.06 -0.03 -0.04 2.99 3.03 1djuB1 ALA 286 H -0.04 0.46 -0.16 -0.55 8.40 8.11 1djuB1 ALA 286 HA -0.05 -0.03 0.49 -0.75 4.34 4.00 1djuB1 ALA 286 HB3 -0.06 0.06 0.22 -0.04 1.41 1.59 1djuB1 VAL 287 H 0.02 0.45 -0.12 -0.55 8.24 8.05 1djuB1 VAL 287 HA 0.18 0.04 0.48 -0.75 4.13 4.07 1djuB1 VAL 287 HB 0.18 0.14 0.14 -0.04 2.12 2.54 1djuB1 VAL 287 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 1djuB1 VAL 287 HG23 0.01 0.09 0.07 -0.04 0.95 1.08 1djuB1 GLU 288 H 0.10 0.41 -0.09 -0.55 8.60 8.48 1djuB1 GLU 288 HA 0.13 0.07 0.47 -0.75 4.29 4.21 1djuB1 GLU 288 HB2 0.08 0.09 0.23 -0.04 2.09 2.44 1djuB1 GLU 288 HB3 0.05 -0.01 0.01 -0.04 1.99 2.01 1djuB1 GLU 288 HG2 0.09 0.03 0.10 -0.04 2.34 2.52 1djuB1 GLU 288 HG3 0.06 -0.01 0.06 -0.04 2.34 2.41 1djuB1 GLU 289 H 0.01 0.47 -0.14 -0.55 8.60 8.38 1djuB1 GLU 289 HA -0.02 -0.00 0.45 -0.75 4.29 3.96 1djuB1 GLU 289 HB2 -0.06 0.18 0.27 -0.04 2.09 2.44 1djuB1 GLU 289 HB3 -0.13 -0.03 0.05 -0.04 1.99 1.83 1djuB1 GLU 289 HG2 -0.04 -0.03 0.04 -0.04 2.34 2.26 1djuB1 GLU 289 HG3 -0.04 -0.04 0.06 -0.04 2.34 2.27 1djuB1 MET 290 H -0.13 0.58 0.01 -0.55 8.47 8.39 1djuB1 MET 290 HA -0.75 -0.03 0.50 -0.75 4.52 3.48 1djuB1 MET 290 HB2 0.08 0.13 0.18 -0.04 2.15 2.51 1djuB1 MET 290 HB3 -0.56 -0.07 0.05 -0.04 2.03 1.41 1djuB1 MET 290 HG2 -1.47 -0.10 0.06 -0.04 2.63 1.07 1djuB1 MET 290 HG3 -0.35 0.25 0.10 -0.04 2.56 2.52 1djuB1 MET 290 HE3 0.06 -0.03 -0.13 -0.04 2.10 1.96 1djuB1 ARG 291 H 0.27 0.73 0.01 -0.55 8.46 8.92 1djuB1 ARG 291 HA 0.66 -0.03 0.41 -0.75 4.34 4.63 1djuB1 ARG 291 HB2 0.54 0.04 0.18 -0.04 1.90 2.62 1djuB1 ARG 291 HB3 0.27 0.05 0.27 -0.04 1.80 2.35 1djuB1 ARG 291 HG2 0.39 -0.07 -0.13 -0.04 1.67 1.81 1djuB1 ARG 291 HG3 0.41 -0.01 0.16 -0.04 1.67 2.19 1djuB1 ARG 291 HD2 0.17 -0.07 0.08 -0.04 3.22 3.36 1djuB1 ARG 291 HD3 0.17 0.05 0.10 -0.04 3.22 3.50 1djuB1 LYS 292 H 0.11 0.66 -0.13 -0.55 8.42 8.50 1djuB1 LYS 292 HA 0.12 0.01 0.41 -0.75 4.32 4.10 1djuB1 LYS 292 HB2 0.03 0.16 0.25 -0.04 1.87 2.27 1djuB1 LYS 292 HB3 0.03 -0.08 0.01 -0.04 1.79 1.71 1djuB1 LYS 292 HG2 0.05 -0.06 0.07 -0.04 1.46 1.48 1djuB1 LYS 292 HG3 0.09 -0.01 0.09 -0.04 1.46 1.59 1djuB1 LYS 292 HD2 0.05 -0.05 0.01 -0.04 1.69 1.67 1djuB1 LYS 292 HD3 0.05 0.21 -0.11 -0.04 1.68 1.79 1djuB1 LYS 292 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1djuB1 LYS 292 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 1djuB1 GLU 293 H -0.01 0.55 -0.06 -0.55 8.60 8.53 1djuB1 GLU 293 HA 0.04 -0.00 0.58 -0.75 4.29 4.15 1djuB1 GLU 293 HB2 0.01 0.02 0.18 -0.04 2.09 2.26 1djuB1 GLU 293 HB3 -0.03 0.13 0.25 -0.04 1.99 2.30 1djuB1 GLU 293 HG2 0.22 -0.04 0.03 -0.04 2.34 2.52 1djuB1 GLU 293 HG3 0.13 0.03 -0.14 -0.04 2.34 2.32 1djuB1 TYR 294 H 0.04 0.71 0.03 -0.55 8.29 8.52 1djuB1 TYR 294 HA 0.20 0.00 0.40 -0.75 4.56 4.42 1djuB1 TYR 294 HB2 0.31 0.15 0.11 -0.04 3.06 3.59 1djuB1 TYR 294 HB3 0.48 -0.00 -0.01 -0.04 2.98 3.41 1djuB1 TYR 294 HD2 0.03 0.06 -0.07 -0.04 7.15 7.13 1djuB1 TYR 294 HE2 -0.75 -0.05 -0.03 -0.04 6.85 5.98 1djuB1 ASP 295 H 0.15 0.50 -0.32 -0.55 8.40 8.18 1djuB1 ASP 295 HA -0.47 0.03 0.32 -0.75 4.63 3.75 1djuB1 ASP 295 HB2 0.08 0.15 0.13 -0.04 2.71 3.03 1djuB1 ASP 295 HB3 0.03 0.11 0.16 -0.04 2.70 2.96 1djuB1 ARG 296 H 0.03 0.45 -0.09 -0.55 8.46 8.30 1djuB1 ARG 296 HA 0.03 0.00 0.45 -0.75 4.34 4.07 1djuB1 ARG 296 HB2 0.01 0.07 0.21 -0.04 1.90 2.15 1djuB1 ARG 296 HB3 0.06 0.12 0.25 -0.04 1.80 2.19 1djuB1 ARG 296 HG2 0.08 -0.04 -0.07 -0.04 1.67 1.60 1djuB1 ARG 296 HG3 -0.00 -0.02 0.10 -0.04 1.67 1.71 1djuB1 ARG 296 HD2 -0.26 -0.03 0.03 -0.04 3.22 2.92 1djuB1 ARG 296 HD3 -0.09 0.02 0.05 -0.04 3.22 3.16 1djuB1 ARG 297 H 0.07 0.54 -0.12 -0.55 8.46 8.39 1djuB1 ARG 297 HA 0.08 -0.05 0.40 -0.75 4.34 4.01 1djuB1 ARG 297 HB2 0.05 0.19 0.23 -0.04 1.90 2.33 1djuB1 ARG 297 HB3 0.03 -0.05 0.11 -0.04 1.80 1.85 1djuB1 ARG 297 HG2 0.23 -0.17 0.10 -0.04 1.67 1.79 1djuB1 ARG 297 HG3 0.22 0.08 0.13 -0.04 1.67 2.06 1djuB1 ARG 297 HD2 0.27 -0.03 -0.03 -0.04 3.22 3.39 1djuB1 ARG 297 HD3 0.22 0.29 0.17 -0.04 3.22 3.86 1djuB1 ARG 298 H -0.38 0.59 -0.17 -0.55 8.46 7.95 1djuB1 ARG 298 HA -0.79 -0.05 0.30 -0.75 4.34 3.05 1djuB1 ARG 298 HB2 -1.16 0.02 0.03 -0.04 1.90 0.75 1djuB1 ARG 298 HB3 -0.48 0.15 0.19 -0.04 1.80 1.62 1djuB1 ARG 298 HG2 -0.22 -0.06 -0.28 -0.04 1.67 1.07 1djuB1 ARG 298 HG3 -0.20 0.00 -0.07 -0.04 1.67 1.36 1djuB1 ARG 298 HD2 -0.89 0.01 -0.16 -0.04 3.22 2.15 1djuB1 ARG 298 HD3 -0.54 0.01 -0.01 -0.04 3.22 2.63 1djuB1 LYS 299 H -0.10 0.52 -0.17 -0.55 8.42 8.11 1djuB1 LYS 299 HA 0.14 0.01 0.48 -0.75 4.32 4.20 1djuB1 LYS 299 HB2 0.04 0.19 0.21 -0.04 1.87 2.27 1djuB1 LYS 299 HB3 0.10 -0.06 0.04 -0.04 1.79 1.82 1djuB1 LYS 299 HG2 0.01 -0.06 0.05 -0.04 1.46 1.43 1djuB1 LYS 299 HG3 -0.08 0.06 0.07 -0.04 1.46 1.47 1djuB1 LYS 299 HD2 -0.01 0.06 -0.08 -0.04 1.69 1.62 1djuB1 LYS 299 HD3 0.03 -0.05 0.02 -0.04 1.68 1.64 1djuB1 LYS 299 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1djuB1 LYS 299 HE3 -0.05 0.00 -0.00 -0.04 2.99 2.90 1djuB1 LEU 300 H 0.03 0.41 -0.15 -0.55 8.37 8.11 1djuB1 LEU 300 HA 0.02 -0.01 0.40 -0.75 4.35 4.01 1djuB1 LEU 300 HB2 -0.05 -0.02 0.15 -0.04 1.64 1.68 1djuB1 LEU 300 HB3 -0.15 0.24 0.28 -0.04 1.64 1.97 1djuB1 LEU 300 HG -0.17 0.02 -0.25 -0.04 1.64 1.19 1djuB1 LEU 300 HD13 -0.11 -0.02 0.01 -0.04 0.93 0.77 1djuB1 LEU 300 HD23 -0.84 -0.03 0.01 -0.04 0.89 -0.01 1djuB1 VAL 301 H -0.07 0.62 0.01 -0.55 8.24 8.25 1djuB1 VAL 301 HA -0.02 -0.02 0.20 -0.75 4.13 3.53 1djuB1 VAL 301 HB 0.07 -0.02 -0.03 -0.04 2.12 2.10 1djuB1 VAL 301 HG13 -0.03 0.03 0.00 -0.04 0.97 0.93 1djuB1 VAL 301 HG23 -0.01 0.06 -0.03 -0.04 0.95 0.93 1djuB1 TRP 302 H 0.21 0.66 -0.13 -0.55 7.97 8.17 1djuB1 TRP 302 HA 0.02 -0.00 0.42 -0.75 4.62 4.30 1djuB1 TRP 302 HB2 -0.01 0.02 0.11 -0.04 3.23 3.31 1djuB1 TRP 302 HB3 -0.03 0.09 0.15 -0.04 3.23 3.40 1djuB1 TRP 302 HD1 0.06 0.04 -0.28 -0.04 7.22 6.99 1djuB1 TRP 302 HE1 0.05 0.18 -0.01 -0.04 10.20 10.38 1djuB1 TRP 302 HE3 -0.01 0.09 0.01 -0.04 7.59 7.63 1djuB1 TRP 302 HZ2 0.03 -0.02 0.02 -0.04 7.44 7.43 1djuB1 TRP 302 HZ3 0.01 -0.03 -0.00 -0.04 7.13 7.07 1djuB1 TRP 302 HH2 0.02 -0.03 0.00 -0.04 7.19 7.14 1djuB1 LYS 303 H 0.09 0.57 -0.12 -0.55 8.42 8.41 1djuB1 LYS 303 HA -0.63 -0.02 0.50 -0.75 4.32 3.42 1djuB1 LYS 303 HB2 0.01 -0.05 0.14 -0.04 1.87 1.93 1djuB1 LYS 303 HB3 0.01 0.28 0.29 -0.04 1.79 2.32 1djuB1 LYS 303 HG2 -0.09 0.00 -0.27 -0.04 1.46 1.06 1djuB1 LYS 303 HG3 -0.09 -0.06 0.00 -0.04 1.46 1.27 1djuB1 LYS 303 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 1djuB1 LYS 303 HD3 0.02 0.03 0.02 -0.04 1.68 1.70 1djuB1 LYS 303 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1djuB1 LYS 303 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 1djuB1 ARG 304 H -0.07 0.68 0.03 -0.55 8.46 8.54 1djuB1 ARG 304 HA -0.08 -0.01 0.29 -0.75 4.34 3.78 1djuB1 ARG 304 HB2 -0.05 0.06 0.08 -0.04 1.90 1.96 1djuB1 ARG 304 HB3 -0.04 -0.03 -0.01 -0.04 1.80 1.68 1djuB1 ARG 304 HG2 -0.05 0.02 0.06 -0.04 1.67 1.66 1djuB1 ARG 304 HG3 -0.06 -0.07 -0.09 -0.04 1.67 1.41 1djuB1 ARG 304 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1djuB1 ARG 304 HD3 -0.04 -0.00 -0.02 -0.04 3.22 3.11 1djuB1 LEU 305 H -0.08 0.60 -0.21 -0.55 8.37 8.13 1djuB1 LEU 305 HA -0.03 -0.01 0.26 -0.75 4.35 3.82 1djuB1 LEU 305 HB2 -0.03 0.15 0.16 -0.04 1.64 1.88 1djuB1 LEU 305 HB3 -0.02 0.09 -0.05 -0.04 1.64 1.61 1djuB1 LEU 305 HG 0.03 -0.04 -0.05 -0.04 1.64 1.53 1djuB1 LEU 305 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1djuB1 LEU 305 HD23 0.10 0.01 -0.13 -0.04 0.89 0.82 1djuB1 ASN 306 H -0.32 0.49 -0.06 -0.55 8.53 8.09 1djuB1 ASN 306 HA -0.13 0.17 0.36 -0.75 4.76 4.40 1djuB1 ASN 306 HB2 -0.54 0.10 0.23 -0.04 2.88 2.63 1djuB1 ASN 306 HB3 -0.26 -0.07 0.00 -0.04 2.79 2.42 1djuB1 ASN 306 HD21 -0.22 0.21 0.19 -0.04 7.03 7.17 1djuB1 ASN 306 HD22 -1.26 0.38 0.17 -0.04 7.74 6.98 1djuB1 GLU 307 H -0.19 0.64 -0.05 -0.55 8.60 8.45 1djuB1 GLU 307 HA -0.09 0.01 0.25 -0.75 4.29 3.71 1djuB1 GLU 307 HB2 -0.07 -0.06 0.06 -0.04 2.09 1.98 1djuB1 GLU 307 HB3 -0.12 -0.06 0.08 -0.04 1.99 1.85 1djuB1 GLU 307 HG2 -0.12 0.27 -0.06 -0.04 2.34 2.38 1djuB1 GLU 307 HG3 -0.08 0.12 0.01 -0.04 2.34 2.36 1djuB1 MET 308 H -0.07 0.54 -0.18 -0.55 8.47 8.21 1djuB1 MET 308 HA -0.03 0.01 0.54 -0.75 4.52 4.29 1djuB1 MET 308 HB2 -0.03 -0.02 0.12 -0.04 2.15 2.18 1djuB1 MET 308 HB3 -0.03 0.10 0.11 -0.04 2.03 2.16 1djuB1 MET 308 HG2 0.01 0.04 -0.03 -0.04 2.63 2.61 1djuB1 MET 308 HG3 -0.00 -0.09 0.07 -0.04 2.56 2.50 1djuB1 MET 308 HE3 -0.01 -0.02 -0.09 -0.04 2.10 1.94 1djuB1 GLY 309 H -0.05 0.49 -0.56 -0.55 8.43 7.75 1djuB1 GLY 309 HA2 -0.03 -0.06 0.23 -0.51 4.01 3.64 1djuB1 GLY 309 HA3 -0.01 0.16 0.69 -0.51 4.01 4.33 1djuB1 LEU 310 H -0.04 0.57 -0.00 -0.55 8.37 8.35 1djuB1 LEU 310 HA -0.04 0.18 0.88 -0.75 4.35 4.61 1djuB1 LEU 310 HB2 -0.02 0.01 0.08 -0.04 1.64 1.67 1djuB1 LEU 310 HB3 -0.06 -0.02 -0.05 -0.04 1.64 1.47 1djuB1 LEU 310 HG 0.02 0.05 -0.32 -0.04 1.64 1.35 1djuB1 LEU 310 HD13 0.07 -0.04 -0.12 -0.04 0.93 0.80 1djuB1 LEU 310 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.73 1djuB1 PRO 311 HA 0.00 0.01 0.42 -0.51 4.44 4.37 1djuB1 PRO 311 HB2 0.05 -0.08 0.11 -0.04 2.28 2.32 1djuB1 PRO 311 HB3 0.03 0.01 0.06 -0.04 2.02 2.09 1djuB1 PRO 311 HG2 -0.00 -0.04 0.08 -0.04 2.03 2.03 1djuB1 PRO 311 HG3 -0.01 0.08 0.03 -0.04 2.03 2.10 1djuB1 PRO 311 HD2 -0.03 0.04 0.23 -0.04 3.68 3.88 1djuB1 PRO 311 HD3 -0.03 0.40 0.25 -0.04 3.65 4.23 1djuB1 THR 312 H 0.06 0.21 0.21 -0.55 8.28 8.21 1djuB1 THR 312 HA 0.22 0.06 0.81 -0.75 4.39 4.72 1djuB1 THR 312 HB 0.07 0.02 0.11 -0.04 4.32 4.48 1djuB1 THR 312 HG23 0.29 0.02 -0.17 -0.04 1.22 1.32 1djuB1 VAL 313 H 0.32 0.14 0.06 -0.55 8.24 8.21 1djuB1 VAL 313 HA 0.28 0.06 0.68 -0.75 4.13 4.40 1djuB1 VAL 313 HB 0.17 0.06 0.01 -0.04 2.12 2.32 1djuB1 VAL 313 HG13 0.16 -0.01 0.03 -0.04 0.97 1.11 1djuB1 VAL 313 HG23 0.40 0.00 -0.07 -0.04 0.95 1.25 1djuB1 LYS 314 H 0.06 0.08 0.13 -0.55 8.42 8.13 1djuB1 LYS 314 HA -0.40 0.11 0.49 -0.75 4.32 3.77 1djuB1 LYS 314 HB2 -1.00 -0.02 0.14 -0.04 1.87 0.95 1djuB1 LYS 314 HB3 -0.37 -0.07 0.13 -0.04 1.79 1.44 1djuB1 LYS 314 HG2 -0.48 0.14 -0.09 -0.04 1.46 0.99 1djuB1 LYS 314 HG3 -1.37 0.01 0.02 -0.04 1.46 0.08 1djuB1 LYS 314 HD2 -1.22 -0.02 0.02 -0.04 1.69 0.44 1djuB1 LYS 314 HD3 -0.48 -0.05 -0.02 -0.04 1.68 1.09 1djuB1 LYS 314 HE2 -0.40 -0.01 -0.02 -0.04 2.99 2.52 1djuB1 LYS 314 HE3 -1.00 0.02 -0.00 -0.04 2.99 1.97 1djuB1 PRO 315 HA 0.07 0.04 0.41 -0.51 4.44 4.45 1djuB1 PRO 315 HB2 0.13 0.06 0.20 -0.04 2.28 2.62 1djuB1 PRO 315 HB3 0.13 0.10 0.21 -0.04 2.02 2.42 1djuB1 PRO 315 HG2 0.16 -0.03 0.03 -0.04 2.03 2.14 1djuB1 PRO 315 HG3 0.25 0.04 0.07 -0.04 2.03 2.35 1djuB1 PRO 315 HD2 -0.06 0.01 0.23 -0.04 3.68 3.82 1djuB1 PRO 315 HD3 0.16 0.30 0.33 -0.04 3.65 4.40 1djuB1 LYS 316 H 0.06 0.26 0.21 -0.55 8.42 8.39 1djuB1 LYS 316 HA 0.18 0.19 0.95 -0.75 4.32 4.89 1djuB1 LYS 316 HB2 0.03 -0.06 0.16 -0.04 1.87 1.96 1djuB1 LYS 316 HB3 0.02 -0.08 0.17 -0.04 1.79 1.87 1djuB1 LYS 316 HG2 0.02 -0.02 0.05 -0.04 1.46 1.47 1djuB1 LYS 316 HG3 0.02 0.15 -0.25 -0.04 1.46 1.33 1djuB1 LYS 316 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 1djuB1 LYS 316 HD3 0.01 0.06 -0.01 -0.04 1.68 1.70 1djuB1 LYS 316 HE2 0.01 -0.03 0.04 -0.04 2.99 2.97 1djuB1 LYS 316 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 1djuB1 GLY 317 H 0.09 0.42 0.13 -0.55 8.43 8.52 1djuB1 GLY 317 HA2 -0.29 0.24 0.75 -0.51 4.01 4.20 1djuB1 GLY 317 HA3 -0.09 -0.11 0.25 -0.51 4.01 3.56 1djuB1 ALA 318 H -0.07 0.53 0.25 -0.55 8.40 8.56 1djuB1 ALA 318 HA -0.33 -0.03 0.27 -0.75 4.34 3.51 1djuB1 ALA 318 HB3 -0.75 0.02 -0.07 -0.04 1.41 0.57 1djuB1 PHE 319 H -1.48 0.07 0.00 -0.55 8.34 6.39 1djuB1 PHE 319 HA -0.96 0.30 0.59 -0.75 4.62 3.79 1djuB1 PHE 319 HB2 -1.18 -0.12 0.09 -0.04 3.15 1.91 1djuB1 PHE 319 HB3 -1.23 0.10 -0.04 -0.04 3.06 1.85 1djuB1 PHE 319 HD2 -1.27 0.05 -0.12 -0.04 7.28 5.90 1djuB1 PHE 319 HE2 -0.09 0.01 -0.17 -0.04 7.38 7.10 1djuB1 PHE 319 HZ 0.13 -0.04 -0.19 -0.04 7.32 7.18 1djuB1 TYR 320 H -0.31 0.39 -0.03 -0.55 8.29 7.79 1djuB1 TYR 320 HA -0.20 0.20 1.14 -0.75 4.56 4.95 1djuB1 TYR 320 HB2 -0.27 -0.04 -0.17 -0.04 3.06 2.53 1djuB1 TYR 320 HB3 -0.15 0.21 -0.04 -0.04 2.98 2.96 1djuB1 TYR 320 HD2 -0.35 0.13 -0.11 -0.04 7.15 6.78 1djuB1 TYR 320 HE2 -0.57 0.02 -0.14 -0.04 6.85 6.13 1djuB1 ILE 321 H 0.21 0.67 0.38 -0.55 8.25 8.96 1djuB1 ILE 321 HA 0.20 0.18 0.76 -0.75 4.18 4.57 1djuB1 ILE 321 HB 0.35 0.01 -0.20 -0.04 1.89 2.01 1djuB1 ILE 321 HG12 0.23 -0.04 -0.10 -0.04 1.49 1.54 1djuB1 ILE 321 HG13 0.25 0.10 0.13 -0.04 1.21 1.65 1djuB1 ILE 321 HG23 0.25 -0.02 -0.10 -0.04 0.93 1.02 1djuB1 ILE 321 HD13 0.32 -0.01 -0.09 -0.04 0.88 1.06 1djuB1 PHE 322 H 0.25 0.19 0.08 -0.55 8.34 8.31 1djuB1 PHE 322 HA 0.01 0.41 0.99 -0.75 4.62 5.27 1djuB1 PHE 322 HB2 -0.23 0.07 -0.12 -0.04 3.15 2.83 1djuB1 PHE 322 HB3 -0.26 -0.05 0.17 -0.04 3.06 2.88 1djuB1 PHE 322 HD2 -0.62 0.02 -0.12 -0.04 7.28 6.52 1djuB1 PHE 322 HE2 -0.43 0.01 -0.13 -0.04 7.38 6.78 1djuB1 PHE 322 HZ -0.07 -0.04 -0.03 -0.04 7.32 7.14 1djuB1 PRO 323 HA 0.13 0.05 0.46 -0.51 4.44 4.57 1djuB1 PRO 323 HB2 -0.08 0.10 -0.21 -0.04 2.28 2.05 1djuB1 PRO 323 HB3 0.03 0.05 -0.06 -0.04 2.02 2.01 1djuB1 PRO 323 HG2 -0.09 -0.06 -0.02 -0.04 2.03 1.82 1djuB1 PRO 323 HG3 0.02 0.02 -0.08 -0.04 2.03 1.96 1djuB1 PRO 323 HD2 0.06 0.35 0.11 -0.04 3.68 4.16 1djuB1 PRO 323 HD3 0.12 0.04 -0.17 -0.04 3.65 3.60 1djuB1 ARG 324 H 0.07 0.64 0.21 -0.55 8.46 8.83 1djuB1 ARG 324 HA -0.43 0.07 0.78 -0.75 4.34 4.00 1djuB1 ARG 324 HB2 0.10 0.02 0.22 -0.04 1.90 2.19 1djuB1 ARG 324 HB3 -0.05 0.04 0.23 -0.04 1.80 1.97 1djuB1 ARG 324 HG2 -0.34 -0.13 0.08 -0.04 1.67 1.24 1djuB1 ARG 324 HG3 -0.39 -0.01 0.12 -0.04 1.67 1.36 1djuB1 ARG 324 HD2 -0.08 0.03 0.00 -0.04 3.22 3.13 1djuB1 ARG 324 HD3 -0.11 -0.05 0.02 -0.04 3.22 3.04 1djuB1 ILE 325 H -0.47 0.69 0.44 -0.55 8.25 8.36 1djuB1 ILE 325 HA -0.34 0.19 0.74 -0.75 4.18 4.02 1djuB1 ILE 325 HB -0.46 -0.00 -0.23 -0.04 1.89 1.15 1djuB1 ILE 325 HG12 -2.29 -0.07 -0.17 -0.04 1.49 -1.07 1djuB1 ILE 325 HG13 -0.84 0.05 0.03 -0.04 1.21 0.40 1djuB1 ILE 325 HG23 -0.25 -0.06 -0.40 -0.04 0.93 0.18 1djuB1 ILE 325 HD13 -0.65 0.02 -0.45 -0.04 0.88 -0.25 1djuB1 ARG 326 H -0.32 0.34 0.26 -0.55 8.46 8.19 1djuB1 ARG 326 HA -0.11 0.19 0.29 -0.75 4.34 3.96 1djuB1 ARG 326 HB2 -0.08 0.02 0.14 -0.04 1.90 1.94 1djuB1 ARG 326 HB3 -0.16 -0.10 0.24 -0.04 1.80 1.74 1djuB1 ARG 326 HG2 -0.27 0.03 0.19 -0.04 1.67 1.57 1djuB1 ARG 326 HG3 -0.11 0.05 -0.07 -0.04 1.67 1.49 1djuB1 ARG 326 HD2 -0.05 -0.00 0.01 -0.04 3.22 3.14 1djuB1 ARG 326 HD3 -0.09 0.03 0.07 -0.04 3.22 3.19 1djuB1 ASP 327 H -0.10 0.12 -0.39 -0.55 8.40 7.48 1djuB1 ASP 327 HA -0.03 0.09 0.50 -0.75 4.63 4.43 1djuB1 ASP 327 HB2 -0.04 0.10 0.03 -0.04 2.71 2.76 1djuB1 ASP 327 HB3 -0.02 0.05 0.14 -0.04 2.70 2.82 1djuB1 THR 328 H -0.04 0.46 -0.15 -0.55 8.28 8.00 1djuB1 THR 328 HA 0.02 0.32 0.72 -0.75 4.39 4.69 1djuB1 THR 328 HB 0.10 -0.02 0.12 -0.04 4.32 4.48 1djuB1 THR 328 HG23 0.10 0.02 0.02 -0.04 1.22 1.33 1djuB1 GLY 329 H -0.01 0.39 -0.34 -0.55 8.43 7.92 1djuB1 GLY 329 HA2 -0.00 -0.00 0.31 -0.51 4.01 3.80 1djuB1 GLY 329 HA3 0.01 0.14 0.65 -0.51 4.01 4.29 1djuB1 LEU 330 H 0.04 0.08 -0.33 -0.55 8.37 7.60 1djuB1 LEU 330 HA 0.03 0.18 0.88 -0.75 4.35 4.68 1djuB1 LEU 330 HB2 0.15 0.05 -0.06 -0.04 1.64 1.74 1djuB1 LEU 330 HB3 0.13 -0.04 -0.06 -0.04 1.64 1.62 1djuB1 LEU 330 HG 0.04 -0.11 -0.12 -0.04 1.64 1.41 1djuB1 LEU 330 HD13 0.03 0.07 -0.22 -0.04 0.93 0.77 1djuB1 LEU 330 HD23 0.06 0.01 -0.11 -0.04 0.89 0.82 1djuB1 THR 331 H 0.03 0.09 0.17 -0.55 8.28 8.03 1djuB1 THR 331 HA -0.00 0.20 0.68 -0.75 4.39 4.51 1djuB1 THR 331 HB 0.01 -0.04 0.17 -0.04 4.32 4.42 1djuB1 THR 331 HG23 0.01 0.07 0.05 -0.04 1.22 1.31 1djuB1 SER 332 H -0.00 0.11 0.20 -0.55 8.46 8.22 1djuB1 SER 332 HA -0.01 0.21 0.38 -0.75 4.49 4.31 1djuB1 SER 332 HB2 0.02 -0.03 0.21 -0.04 3.95 4.11 1djuB1 SER 332 HB3 0.02 -0.12 0.28 -0.04 3.93 4.08 1djuB1 LYS 333 H 0.03 0.06 -0.19 -0.55 8.42 7.76 1djuB1 LYS 333 HA 0.04 0.13 0.43 -0.75 4.32 4.17 1djuB1 LYS 333 HB2 0.02 0.05 0.05 -0.04 1.87 1.95 1djuB1 LYS 333 HB3 0.01 0.10 0.07 -0.04 1.79 1.93 1djuB1 LYS 333 HG2 0.01 -0.15 0.02 -0.04 1.46 1.30 1djuB1 LYS 333 HG3 0.01 -0.03 0.07 -0.04 1.46 1.48 1djuB1 LYS 333 HD2 0.00 0.02 0.00 -0.04 1.69 1.68 1djuB1 LYS 333 HD3 -0.00 0.08 0.00 -0.04 1.68 1.72 1djuB1 LYS 333 HE2 -0.02 -0.12 -0.11 -0.04 2.99 2.70 1djuB1 LYS 333 HE3 -0.02 0.10 -0.07 -0.04 2.99 2.96 1djuB1 LYS 334 H 0.04 0.01 -0.16 -0.55 8.42 7.76 1djuB1 LYS 334 HA 0.02 0.09 0.31 -0.75 4.32 3.99 1djuB1 LYS 334 HB2 0.03 -0.11 0.17 -0.04 1.87 1.92 1djuB1 LYS 334 HB3 0.04 0.07 0.04 -0.04 1.79 1.90 1djuB1 LYS 334 HG2 0.01 0.06 0.04 -0.04 1.46 1.53 1djuB1 LYS 334 HG3 0.00 0.04 0.05 -0.04 1.46 1.51 1djuB1 LYS 334 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1djuB1 LYS 334 HD3 0.01 -0.11 -0.05 -0.04 1.68 1.49 1djuB1 LYS 334 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1djuB1 LYS 334 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 1djuB1 PHE 335 H 0.18 0.54 -0.22 -0.55 8.34 8.29 1djuB1 PHE 335 HA -0.02 0.08 0.35 -0.75 4.62 4.28 1djuB1 PHE 335 HB2 -0.03 0.02 -0.10 -0.04 3.15 3.00 1djuB1 PHE 335 HB3 -0.02 0.02 -0.02 -0.04 3.06 3.00 1djuB1 PHE 335 HD2 -0.02 -0.00 -0.23 -0.04 7.28 6.99 1djuB1 PHE 335 HE2 -0.02 0.04 -0.13 -0.04 7.38 7.23 1djuB1 PHE 335 HZ -0.02 0.05 -0.13 -0.04 7.32 7.19 1djuB1 SER 336 H 0.18 0.40 -0.15 -0.55 8.46 8.34 1djuB1 SER 336 HA 0.04 0.05 0.47 -0.75 4.49 4.29 1djuB1 SER 336 HB2 0.06 0.04 0.06 -0.04 3.95 4.06 1djuB1 SER 336 HB3 0.14 -0.02 -0.05 -0.04 3.93 3.97 1djuB1 GLU 337 H 0.01 0.41 -0.22 -0.55 8.60 8.26 1djuB1 GLU 337 HA -0.02 0.01 0.45 -0.75 4.29 3.97 1djuB1 GLU 337 HB2 -0.00 -0.01 0.12 -0.04 2.09 2.17 1djuB1 GLU 337 HB3 -0.01 0.16 0.23 -0.04 1.99 2.33 1djuB1 GLU 337 HG2 -0.02 -0.00 -0.13 -0.04 2.34 2.14 1djuB1 GLU 337 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.28 1djuB1 LEU 338 H -0.08 0.60 -0.07 -0.55 8.37 8.27 1djuB1 LEU 338 HA -0.08 -0.01 0.35 -0.75 4.35 3.84 1djuB1 LEU 338 HB2 -0.12 0.12 0.19 -0.04 1.64 1.79 1djuB1 LEU 338 HB3 -0.31 0.14 0.13 -0.04 1.64 1.56 1djuB1 LEU 338 HG -0.08 -0.02 0.01 -0.04 1.64 1.51 1djuB1 LEU 338 HD13 -0.20 0.00 -0.06 -0.04 0.93 0.64 1djuB1 LEU 338 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.68 1djuB1 MET 339 H -0.27 0.56 -0.08 -0.55 8.47 8.13 1djuB1 MET 339 HA -0.17 -0.04 0.50 -0.75 4.52 4.05 1djuB1 MET 339 HB2 -0.15 0.05 0.15 -0.04 2.15 2.16 1djuB1 MET 339 HB3 -0.10 -0.02 0.04 -0.04 2.03 1.91 1djuB1 MET 339 HG2 -1.02 0.16 0.01 -0.04 2.63 1.74 1djuB1 MET 339 HG3 -0.33 -0.05 -0.07 -0.04 2.56 2.07 1djuB1 MET 339 HE3 -0.51 0.01 -0.11 -0.04 2.10 1.45 1djuB1 LEU 340 H -0.06 0.55 -0.13 -0.55 8.37 8.18 1djuB1 LEU 340 HA -0.02 0.02 0.35 -0.75 4.35 3.95 1djuB1 LEU 340 HB2 -0.01 0.05 0.18 -0.04 1.64 1.81 1djuB1 LEU 340 HB3 -0.02 0.10 0.23 -0.04 1.64 1.90 1djuB1 LEU 340 HG -0.01 0.00 -0.14 -0.04 1.64 1.46 1djuB1 LEU 340 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 1djuB1 LEU 340 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1djuB1 LYS 341 H -0.05 0.41 -0.03 -0.55 8.42 8.20 1djuB1 LYS 341 HA -0.02 0.26 1.03 -0.75 4.32 4.83 1djuB1 LYS 341 HB2 -0.02 -0.04 0.04 -0.04 1.87 1.80 1djuB1 LYS 341 HB3 -0.03 0.02 -0.00 -0.04 1.79 1.74 1djuB1 LYS 341 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.35 1djuB1 LYS 341 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 1djuB1 LYS 341 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 1djuB1 LYS 341 HD3 -0.02 0.08 0.15 -0.04 1.68 1.85 1djuB1 LYS 341 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1djuB1 LYS 341 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.85 1djuB1 GLU 342 H -0.06 0.62 0.08 -0.55 8.60 8.69 1djuB1 GLU 342 HA -0.04 0.11 0.78 -0.75 4.29 4.38 1djuB1 GLU 342 HB2 -0.08 0.26 0.22 -0.04 2.09 2.46 1djuB1 GLU 342 HB3 -0.07 -0.04 -0.03 -0.04 1.99 1.81 1djuB1 GLU 342 HG2 -0.05 -0.02 0.02 -0.04 2.34 2.24 1djuB1 GLU 342 HG3 -0.04 0.00 0.08 -0.04 2.34 2.35 1djuB1 ALA 343 H -0.07 0.24 0.05 -0.55 8.40 8.08 1djuB1 ALA 343 HA -0.03 0.20 0.86 -0.75 4.34 4.61 1djuB1 ALA 343 HB3 -0.05 -0.01 -0.05 -0.04 1.41 1.26 1djuB1 ARG 344 H -0.03 0.14 -0.39 -0.55 8.46 7.62 1djuB1 ARG 344 HA -0.02 0.28 0.36 -0.75 4.34 4.21 1djuB1 ARG 344 HB2 -0.01 0.18 0.07 -0.04 1.90 2.10 1djuB1 ARG 344 HB3 -0.01 -0.09 0.01 -0.04 1.80 1.67 1djuB1 ARG 344 HG2 -0.01 -0.06 -0.08 -0.04 1.67 1.48 1djuB1 ARG 344 HG3 -0.02 0.07 -0.21 -0.04 1.67 1.47 1djuB1 ARG 344 HD2 -0.01 0.03 -0.08 -0.04 3.22 3.12 1djuB1 ARG 344 HD3 -0.01 -0.06 -0.09 -0.04 3.22 3.02 1djuB1 VAL 345 H -0.02 0.50 -0.12 -0.55 8.24 8.05 1djuB1 VAL 345 HA 0.01 0.15 0.91 -0.75 4.13 4.44 1djuB1 VAL 345 HB 0.02 0.02 0.11 -0.04 2.12 2.22 1djuB1 VAL 345 HG13 -0.00 0.03 -0.14 -0.04 0.97 0.82 1djuB1 VAL 345 HG23 0.02 -0.04 -0.23 -0.04 0.95 0.66 1djuB1 ALA 346 H 0.03 0.45 0.24 -0.55 8.40 8.57 1djuB1 ALA 346 HA 0.03 0.24 0.95 -0.75 4.34 4.80 1djuB1 ALA 346 HB3 0.03 -0.03 0.05 -0.04 1.41 1.42 1djuB1 VAL 347 H 0.07 0.29 0.16 -0.55 8.24 8.21 1djuB1 VAL 347 HA 0.11 0.17 0.65 -0.75 4.13 4.30 1djuB1 VAL 347 HB 0.14 0.11 -0.09 -0.04 2.12 2.23 1djuB1 VAL 347 HG13 0.12 0.01 -0.26 -0.04 0.97 0.79 1djuB1 VAL 347 HG23 0.22 -0.00 -0.17 -0.04 0.95 0.95 1djuB1 VAL 348 H 0.15 0.52 0.18 -0.55 8.24 8.54 1djuB1 VAL 348 HA 0.08 0.21 0.97 -0.75 4.13 4.63 1djuB1 VAL 348 HB 0.08 0.01 0.00 -0.04 2.12 2.18 1djuB1 VAL 348 HG13 0.21 -0.00 0.03 -0.04 0.97 1.17 1djuB1 VAL 348 HG23 0.14 -0.01 -0.08 -0.04 0.95 0.96 1djuB1 PRO 349 HA 0.06 0.15 0.46 -0.51 4.44 4.60 1djuB1 PRO 349 HB2 0.01 -0.11 -0.11 -0.04 2.28 2.03 1djuB1 PRO 349 HB3 0.04 -0.15 -0.44 -0.04 2.02 1.43 1djuB1 PRO 349 HG2 0.00 0.04 0.03 -0.04 2.03 2.06 1djuB1 PRO 349 HG3 0.04 0.14 0.06 -0.04 2.03 2.23 1djuB1 PRO 349 HD2 -0.01 0.08 0.16 -0.04 3.68 3.87 1djuB1 PRO 349 HD3 0.04 0.24 0.29 -0.04 3.65 4.17 1djuB1 GLY 350 H 0.03 0.58 0.40 -0.55 8.43 8.89 1djuB1 GLY 350 HA2 0.45 0.06 0.23 -0.51 4.01 4.24 1djuB1 GLY 350 HA3 0.12 0.37 0.22 -0.51 4.01 4.21 1djuB1 SER 351 H 0.07 -0.03 -0.30 -0.55 8.46 7.66 1djuB1 SER 351 HA 0.08 0.21 0.27 -0.75 4.49 4.29 1djuB1 SER 351 HB2 0.01 0.09 0.01 -0.04 3.95 4.01 1djuB1 SER 351 HB3 0.04 -0.04 0.06 -0.04 3.93 3.95 1djuB1 ALA 352 H -0.09 0.44 -0.60 -0.55 8.40 7.61 1djuB1 ALA 352 HA -0.20 0.10 0.52 -0.75 4.34 4.01 1djuB1 ALA 352 HB3 -0.53 0.01 0.03 -0.04 1.41 0.88 1djuB1 PHE 353 H 0.05 0.50 -0.32 -0.55 8.34 8.02 1djuB1 PHE 353 HA -0.08 0.24 0.78 -0.75 4.62 4.81 1djuB1 PHE 353 HB2 -0.00 0.08 0.09 -0.04 3.15 3.28 1djuB1 PHE 353 HB3 -0.12 -0.06 0.16 -0.04 3.06 3.00 1djuB1 PHE 353 HD2 0.01 0.18 -0.00 -0.04 7.28 7.42 1djuB1 PHE 353 HE2 -0.01 -0.05 -0.12 -0.04 7.38 7.17 1djuB1 PHE 353 HZ -0.03 0.00 -0.09 -0.04 7.32 7.16 1djuB1 GLY 354 H -0.00 0.32 -0.30 -0.55 8.43 7.90 1djuB1 GLY 354 HA2 0.00 0.08 0.33 -0.51 4.01 3.91 1djuB1 GLY 354 HA3 0.02 0.17 0.97 -0.51 4.01 4.66 1djuB1 LYS 355 H 0.01 0.21 0.15 -0.55 8.42 8.24 1djuB1 LYS 355 HA 0.05 0.10 0.33 -0.75 4.32 4.05 1djuB1 LYS 355 HB2 0.02 0.05 0.16 -0.04 1.87 2.05 1djuB1 LYS 355 HB3 0.03 0.05 0.13 -0.04 1.79 1.96 1djuB1 LYS 355 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 1djuB1 LYS 355 HG3 0.02 0.07 0.04 -0.04 1.46 1.55 1djuB1 LYS 355 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 1djuB1 LYS 355 HD3 0.03 -0.02 -0.50 -0.04 1.68 1.15 1djuB1 LYS 355 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1djuB1 LYS 355 HE3 -0.01 0.29 0.00 -0.04 2.99 3.23 1djuB1 ALA 356 H 0.01 0.08 -0.23 -0.55 8.40 7.71 1djuB1 ALA 356 HA 0.06 0.14 0.49 -0.75 4.34 4.28 1djuB1 ALA 356 HB3 -0.07 0.02 -0.06 -0.04 1.41 1.27 1djuB1 GLY 357 H 0.12 0.46 -0.65 -0.55 8.43 7.82 1djuB1 GLY 357 HA2 0.39 0.13 0.57 -0.51 4.01 4.59 1djuB1 GLY 357 HA3 0.32 0.23 0.04 -0.51 4.01 4.09 1djuB1 GLU 358 H 0.15 0.37 -0.28 -0.55 8.60 8.29 1djuB1 GLU 358 HA 0.08 -0.22 0.52 -0.75 4.29 3.91 1djuB1 GLU 358 HB2 0.06 0.01 0.17 -0.04 2.09 2.29 1djuB1 GLU 358 HB3 0.08 0.17 0.15 -0.04 1.99 2.35 1djuB1 GLU 358 HG2 0.03 0.08 0.05 -0.04 2.34 2.45 1djuB1 GLU 358 HG3 0.02 0.05 -0.08 -0.04 2.34 2.28 1djuB1 GLY 359 H -0.03 -0.09 0.30 -0.55 8.43 8.06 1djuB1 GLY 359 HA2 -0.19 0.01 0.43 -0.51 4.01 3.75 1djuB1 GLY 359 HA3 -0.25 0.27 0.92 -0.51 4.01 4.43 1djuB1 TYR 360 H -0.03 0.25 0.15 -0.55 8.29 8.12 1djuB1 TYR 360 HA -0.33 0.21 1.07 -0.75 4.56 4.76 1djuB1 TYR 360 HB2 -0.89 0.01 -0.05 -0.04 3.06 2.10 1djuB1 TYR 360 HB3 -1.31 0.10 -0.01 -0.04 2.98 1.72 1djuB1 TYR 360 HD2 -0.01 0.17 -0.46 -0.04 7.15 6.81 1djuB1 TYR 360 HE2 0.20 0.02 -0.02 -0.04 6.85 7.01 1djuB1 VAL 361 H -0.44 0.55 0.13 -0.55 8.24 7.93 1djuB1 VAL 361 HA -0.06 0.07 0.74 -0.75 4.13 4.12 1djuB1 VAL 361 HB -0.30 0.02 -0.18 -0.04 2.12 1.63 1djuB1 VAL 361 HG13 0.04 0.02 -0.26 -0.04 0.97 0.72 1djuB1 VAL 361 HG23 0.03 -0.00 -0.19 -0.04 0.95 0.74 1djuB1 ARG 362 H 0.18 0.50 0.16 -0.55 8.46 8.75 1djuB1 ARG 362 HA 0.26 0.30 1.03 -0.75 4.34 5.17 1djuB1 ARG 362 HB2 0.13 -0.06 -0.01 -0.04 1.90 1.92 1djuB1 ARG 362 HB3 0.23 -0.09 0.08 -0.04 1.80 1.98 1djuB1 ARG 362 HG2 0.16 0.10 -0.29 -0.04 1.67 1.59 1djuB1 ARG 362 HG3 -0.05 0.23 0.01 -0.04 1.67 1.82 1djuB1 ARG 362 HD2 -0.86 -0.08 -0.10 -0.04 3.22 2.15 1djuB1 ARG 362 HD3 -0.65 -0.07 -0.09 -0.04 3.22 2.38 1djuB1 ILE 363 H 0.17 0.83 0.41 -0.55 8.25 9.11 1djuB1 ILE 363 HA 0.14 0.13 0.85 -0.75 4.18 4.54 1djuB1 ILE 363 HB 0.15 0.05 0.09 -0.04 1.89 2.14 1djuB1 ILE 363 HG12 0.11 -0.01 -0.04 -0.04 1.49 1.52 1djuB1 ILE 363 HG13 0.11 -0.04 -0.34 -0.04 1.21 0.90 1djuB1 ILE 363 HG23 0.14 -0.02 -0.20 -0.04 0.93 0.80 1djuB1 ILE 363 HD13 0.10 0.00 -0.12 -0.04 0.88 0.82 1djuB1 SER 364 H 0.13 0.63 0.32 -0.55 8.46 8.99 1djuB1 SER 364 HA -0.02 0.19 1.00 -0.75 4.49 4.91 1djuB1 SER 364 HB2 0.33 -0.04 -0.10 -0.04 3.95 4.10 1djuB1 SER 364 HB3 0.14 0.12 0.02 -0.04 3.93 4.17 1djuB1 TYR 365 H -0.49 0.58 0.12 -0.55 8.29 7.95 1djuB1 TYR 365 HA -0.01 0.20 0.92 -0.75 4.56 4.91 1djuB1 TYR 365 HB2 0.02 -0.05 0.12 -0.04 3.06 3.10 1djuB1 TYR 365 HB3 0.02 0.03 -0.10 -0.04 2.98 2.89 1djuB1 TYR 365 HD2 0.08 -0.04 -0.13 -0.04 7.15 7.01 1djuB1 TYR 365 HE2 0.04 0.05 -0.20 -0.04 6.85 6.70 1djuB1 ALA 366 H -0.17 0.18 -0.39 -0.55 8.40 7.47 1djuB1 ALA 366 HA -0.11 0.13 0.83 -0.75 4.34 4.43 1djuB1 ALA 366 HB3 -0.72 -0.02 0.13 -0.04 1.41 0.75 1djuB1 THR 367 H -0.01 0.38 -0.60 -0.55 8.28 7.51 1djuB1 THR 367 HA -0.10 0.10 0.53 -0.75 4.39 4.17 1djuB1 THR 367 HB -0.03 0.12 -0.11 -0.04 4.32 4.25 1djuB1 THR 367 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 1djuB1 ALA 368 H -0.04 0.14 0.12 -0.55 8.40 8.07 1djuB1 ALA 368 HA -0.02 0.12 0.35 -0.75 4.34 4.03 1djuB1 ALA 368 HB3 0.00 0.01 0.11 -0.04 1.41 1.48 1djuB1 TYR 369 H 0.17 0.19 0.20 -0.55 8.29 8.30 1djuB1 TYR 369 HA 0.01 0.12 0.35 -0.75 4.56 4.28 1djuB1 TYR 369 HB2 0.00 0.05 0.19 -0.04 3.06 3.26 1djuB1 TYR 369 HB3 0.00 -0.05 0.11 -0.04 2.98 3.01 1djuB1 TYR 369 HD2 0.00 -0.01 -0.10 -0.04 7.15 7.00 1djuB1 TYR 369 HE2 -0.00 0.09 -0.11 -0.04 6.85 6.78 1djuB1 GLU 370 H 0.15 0.05 -0.24 -0.55 8.60 8.02 1djuB1 GLU 370 HA 0.09 0.09 0.40 -0.75 4.29 4.12 1djuB1 GLU 370 HB2 0.05 -0.07 0.08 -0.04 2.09 2.11 1djuB1 GLU 370 HB3 0.04 0.08 -0.04 -0.04 1.99 2.02 1djuB1 GLU 370 HG2 0.05 0.03 0.02 -0.04 2.34 2.41 1djuB1 GLU 370 HG3 0.07 0.06 0.03 -0.04 2.34 2.46 1djuB1 LYS 371 H 0.01 0.23 -0.09 -0.55 8.42 8.02 1djuB1 LYS 371 HA -0.00 0.07 0.34 -0.75 4.32 3.97 1djuB1 LYS 371 HB2 -0.01 0.06 0.06 -0.04 1.87 1.94 1djuB1 LYS 371 HB3 -0.00 0.04 0.06 -0.04 1.79 1.86 1djuB1 LYS 371 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 1djuB1 LYS 371 HG3 0.00 -0.10 0.10 -0.04 1.46 1.42 1djuB1 LYS 371 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.68 1djuB1 LYS 371 HD3 -0.01 -0.01 0.07 -0.04 1.68 1.69 1djuB1 LYS 371 HE2 -0.00 0.02 0.03 -0.04 2.99 3.01 1djuB1 LYS 371 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1djuB1 LEU 372 H -0.05 0.39 -0.29 -0.55 8.37 7.88 1djuB1 LEU 372 HA -0.03 0.05 0.36 -0.75 4.35 3.97 1djuB1 LEU 372 HB2 -0.19 0.14 0.10 -0.04 1.64 1.65 1djuB1 LEU 372 HB3 -0.12 -0.01 -0.02 -0.04 1.64 1.45 1djuB1 LEU 372 HG -0.00 -0.03 -0.19 -0.04 1.64 1.38 1djuB1 LEU 372 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 1djuB1 LEU 372 HD23 0.05 0.01 -0.00 -0.04 0.89 0.90 1djuB1 GLU 373 H -0.16 0.50 -0.10 -0.55 8.60 8.30 1djuB1 GLU 373 HA -0.12 0.02 0.28 -0.75 4.29 3.72 1djuB1 GLU 373 HB2 -0.04 0.05 0.03 -0.04 2.09 2.10 1djuB1 GLU 373 HB3 -0.06 -0.03 0.06 -0.04 1.99 1.92 1djuB1 GLU 373 HG2 -0.38 -0.05 0.05 -0.04 2.34 1.92 1djuB1 GLU 373 HG3 -0.15 0.24 0.16 -0.04 2.34 2.55 1djuB1 GLU 374 H -0.03 0.45 -0.14 -0.55 8.60 8.33 1djuB1 GLU 374 HA -0.01 0.01 0.49 -0.75 4.29 4.03 1djuB1 GLU 374 HB2 -0.01 0.16 0.22 -0.04 2.09 2.42 1djuB1 GLU 374 HB3 -0.01 0.06 0.08 -0.04 1.99 2.08 1djuB1 GLU 374 HG2 -0.00 -0.04 0.05 -0.04 2.34 2.31 1djuB1 GLU 374 HG3 0.00 -0.04 0.00 -0.04 2.34 2.26 1djuB1 ALA 375 H -0.02 0.69 0.02 -0.55 8.40 8.55 1djuB1 ALA 375 HA -0.00 0.06 0.43 -0.75 4.34 4.06 1djuB1 ALA 375 HB3 0.00 0.03 0.09 -0.04 1.41 1.50 1djuB1 MET 376 H -0.03 0.57 -0.24 -0.55 8.47 8.23 1djuB1 MET 376 HA 0.00 -0.01 0.35 -0.75 4.52 4.11 1djuB1 MET 376 HB2 -0.04 0.13 0.16 -0.04 2.15 2.36 1djuB1 MET 376 HB3 -0.03 -0.04 -0.01 -0.04 2.03 1.91 1djuB1 MET 376 HG2 -0.03 0.28 0.02 -0.04 2.63 2.86 1djuB1 MET 376 HG3 -0.05 -0.09 -0.09 -0.04 2.56 2.29 1djuB1 MET 376 HE3 0.03 -0.02 -0.13 -0.04 2.10 1.94 1djuB1 GLU 377 H -0.02 0.51 -0.11 -0.55 8.60 8.44 1djuB1 GLU 377 HA -0.01 -0.00 0.44 -0.75 4.29 3.96 1djuB1 GLU 377 HB2 -0.01 0.14 0.25 -0.04 2.09 2.42 1djuB1 GLU 377 HB3 -0.01 -0.03 -0.07 -0.04 1.99 1.84 1djuB1 GLU 377 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.27 1djuB1 GLU 377 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 1djuB1 ARG 378 H -0.01 0.60 -0.04 -0.55 8.46 8.46 1djuB1 ARG 378 HA -0.02 -0.01 0.51 -0.75 4.34 4.07 1djuB1 ARG 378 HB2 -0.01 0.07 0.21 -0.04 1.90 2.13 1djuB1 ARG 378 HB3 -0.02 0.05 0.14 -0.04 1.80 1.93 1djuB1 ARG 378 HG2 -0.01 -0.08 0.06 -0.04 1.67 1.59 1djuB1 ARG 378 HG3 -0.01 0.13 0.05 -0.04 1.67 1.80 1djuB1 ARG 378 HD2 -0.01 -0.11 -0.02 -0.04 3.22 3.04 1djuB1 ARG 378 HD3 -0.01 0.46 0.10 -0.04 3.22 3.73 1djuB1 MET 379 H -0.00 0.58 -0.09 -0.55 8.47 8.41 1djuB1 MET 379 HA -0.03 -0.04 0.36 -0.75 4.52 4.06 1djuB1 MET 379 HB2 0.03 0.11 0.11 -0.04 2.15 2.35 1djuB1 MET 379 HB3 0.06 -0.04 -0.04 -0.04 2.03 1.96 1djuB1 MET 379 HG2 -0.00 -0.08 -0.02 -0.04 2.63 2.49 1djuB1 MET 379 HG3 0.01 0.18 0.04 -0.04 2.56 2.75 1djuB1 MET 379 HE3 0.21 -0.01 -0.11 -0.04 2.10 2.15 1djuB1 GLU 380 H -0.00 0.58 -0.08 -0.55 8.60 8.55 1djuB1 GLU 380 HA 0.00 0.06 0.46 -0.75 4.29 4.05 1djuB1 GLU 380 HB2 -0.01 0.04 0.14 -0.04 2.09 2.22 1djuB1 GLU 380 HB3 -0.01 0.05 0.17 -0.04 1.99 2.16 1djuB1 GLU 380 HG2 -0.01 -0.04 -0.16 -0.04 2.34 2.08 1djuB1 GLU 380 HG3 -0.01 0.06 0.11 -0.04 2.34 2.46 1djuB1 ARG 381 H -0.01 0.61 -0.14 -0.55 8.46 8.37 1djuB1 ARG 381 HA -0.01 -0.02 0.47 -0.75 4.34 4.02 1djuB1 ARG 381 HB2 -0.01 0.21 0.20 -0.04 1.90 2.26 1djuB1 ARG 381 HB3 -0.02 0.06 0.14 -0.04 1.80 1.93 1djuB1 ARG 381 HG2 -0.01 -0.05 0.02 -0.04 1.67 1.58 1djuB1 ARG 381 HG3 -0.01 -0.04 0.06 -0.04 1.67 1.63 1djuB1 ARG 381 HD2 -0.01 -0.06 0.01 -0.04 3.22 3.11 1djuB1 ARG 381 HD3 -0.01 0.03 0.01 -0.04 3.22 3.21 1djuB1 VAL 382 H -0.03 0.52 -0.05 -0.55 8.24 8.13 1djuB1 VAL 382 HA -0.03 -0.03 0.45 -0.75 4.13 3.77 1djuB1 VAL 382 HB -0.05 0.02 -0.01 -0.04 2.12 2.03 1djuB1 VAL 382 HG13 -0.07 0.13 0.06 -0.04 0.97 1.05 1djuB1 VAL 382 HG23 -0.09 -0.02 -0.14 -0.04 0.95 0.65 1djuB1 LEU 383 H -0.02 0.63 -0.17 -0.55 8.37 8.27 1djuB1 LEU 383 HA -0.00 -0.06 0.29 -0.75 4.35 3.83 1djuB1 LEU 383 HB2 0.01 0.14 0.15 -0.04 1.64 1.91 1djuB1 LEU 383 HB3 0.03 -0.01 -0.08 -0.04 1.64 1.54 1djuB1 LEU 383 HG 0.03 0.20 0.01 -0.04 1.64 1.84 1djuB1 LEU 383 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.83 1djuB1 LEU 383 HD23 0.16 -0.04 -0.09 -0.04 0.89 0.87 1djuB1 LYS 384 H -0.01 0.51 -0.14 -0.55 8.42 8.23 1djuB1 LYS 384 HA -0.00 -0.02 0.47 -0.75 4.32 4.01 1djuB1 LYS 384 HB2 -0.01 0.15 0.21 -0.04 1.87 2.18 1djuB1 LYS 384 HB3 -0.01 -0.09 0.07 -0.04 1.79 1.73 1djuB1 LYS 384 HG2 -0.00 -0.05 0.03 -0.04 1.46 1.39 1djuB1 LYS 384 HG3 -0.00 0.05 0.02 -0.04 1.46 1.48 1djuB1 LYS 384 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1djuB1 LYS 384 HD3 -0.01 -0.11 0.02 -0.04 1.68 1.54 1djuB1 LYS 384 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1djuB1 LYS 384 HE3 -0.01 0.16 0.06 -0.04 2.99 3.16 1djuB1 GLU 385 H -0.01 0.55 -0.06 -0.55 8.60 8.53 1djuB1 GLU 385 HA -0.01 -0.01 0.46 -0.75 4.29 3.98 1djuB1 GLU 385 HB2 -0.01 -0.00 0.12 -0.04 2.09 2.15 1djuB1 GLU 385 HB3 -0.02 0.09 0.25 -0.04 1.99 2.27 1djuB1 GLU 385 HG2 -0.02 -0.00 -0.15 -0.04 2.34 2.13 1djuB1 GLU 385 HG3 -0.01 -0.06 -0.00 -0.04 2.34 2.22 1djuB1 ARG 386 H -0.02 0.57 0.01 -0.55 8.46 8.47 1djuB1 ARG 386 HA -0.01 0.06 0.56 -0.75 4.34 4.19 1djuB1 ARG 386 HB2 -0.02 -0.06 0.09 -0.04 1.90 1.86 1djuB1 ARG 386 HB3 -0.03 0.11 0.13 -0.04 1.80 1.98 1djuB1 ARG 386 HG2 -0.02 -0.07 0.03 -0.04 1.67 1.57 1djuB1 ARG 386 HG3 -0.01 0.03 0.06 -0.04 1.67 1.70 1djuB1 ARG 386 HD2 -0.01 0.04 0.06 -0.04 3.22 3.27 1djuB1 ARG 386 HD3 -0.01 -0.06 0.03 -0.04 3.22 3.13 1djuB1 LYS 387 H -0.01 0.44 -0.98 -0.55 8.42 7.32 1djuB1 LYS 387 HA -0.00 0.09 0.34 -0.75 4.32 4.00 1djuB1 LYS 387 HB2 -0.00 0.01 -0.20 -0.04 1.87 1.64 1djuB1 LYS 387 HB3 -0.00 -0.07 0.26 -0.04 1.79 1.94 1djuB1 LYS 387 HG2 -0.00 0.02 0.11 -0.04 1.46 1.55 1djuB1 LYS 387 HG3 -0.00 0.03 0.04 -0.04 1.46 1.49 1djuB1 LYS 387 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 1djuB1 LYS 387 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.67 1djuB1 LYS 387 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.98 1djuB1 LYS 387 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 1djuB1 LEU 388 H 0.00 0.55 -0.22 -0.55 8.37 8.15 1djuB1 LEU 388 HA 0.01 0.19 0.78 -0.75 4.35 4.58 1djuB1 LEU 388 HB2 0.03 0.00 0.06 -0.04 1.64 1.69 1djuB1 LEU 388 HB3 0.05 -0.10 0.15 -0.04 1.64 1.71 1djuB1 LEU 388 HG 0.00 0.11 -0.13 -0.04 1.64 1.58 1djuB1 LEU 388 HD13 0.01 -0.05 -0.04 -0.04 0.93 0.81 1djuB1 LEU 388 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 1djuB1 VAL 389 H 0.01 0.19 -0.28 -0.55 8.24 7.61 1djuB1 VAL 389 HA 0.00 0.01 0.04 -0.75 4.13 3.43 1djuB1 VAL 389 HB 0.00 0.18 0.14 -0.04 2.12 2.39 1djuB1 VAL 389 HG13 -0.00 -0.01 0.02 -0.04 0.97 0.93 1djuB1 VAL 389 HG23 -0.00 0.01 -0.22 -0.04 0.95 0.69