============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. HIS 10 0.900 53.775 49.180 62.284 -99.200 -91.000 PHE 11 1.000 48.541 51.993 68.489 -99.200 -91.000 PHE 23 1.000 52.747 38.459 61.043 -99.200 -91.000 TYR 28 0.840 63.227 36.116 70.635 -99.200 -91.000 TRP 29 1.040 52.357 35.973 71.792 -99.200 -91.000 TRP6 29 1.020 52.027 37.929 70.499 -99.200 -91.000 HIS 34 0.900 57.131 45.816 77.833 -99.200 -91.000 HIS 50 0.900 69.413 53.651 70.258 -99.200 -91.000 PHE 95 1.000 55.209 58.784 71.523 -99.200 -91.000 PHE 98 1.000 51.566 57.736 59.076 -99.200 -91.000 PHE 122 1.000 44.828 59.966 64.660 -99.200 -91.000 PHE 130 1.000 44.640 41.252 50.730 -99.200 -91.000 TYR 141 0.840 44.855 43.730 45.697 -99.200 -91.000 TYR 142 0.840 42.807 49.696 49.906 -99.200 -91.000 TYR 147 0.840 38.309 50.689 48.082 -99.200 -91.000 PHE 150 1.000 40.494 56.447 51.423 -99.200 -91.000 TRP 151 1.040 42.493 56.037 46.356 -99.200 -91.000 TRP6 151 1.020 44.377 56.036 47.790 -99.200 -91.000 PHE 161 1.000 46.322 54.579 51.773 -99.200 -91.000 TYR 162 0.840 54.429 53.718 55.686 -99.200 -91.000 HIS 164 0.900 52.688 47.767 57.553 -99.200 -91.000 TYR 176 0.840 54.760 33.546 48.786 -99.200 -91.000 HIS 179 0.900 59.688 26.306 50.055 -99.200 -91.000 TRP 181 1.040 60.843 28.379 54.421 -99.200 -91.000 TRP6 181 1.020 60.322 26.290 55.401 -99.200 -91.000 TRP 187 1.040 59.490 37.467 47.589 -99.200 -91.000 TRP6 187 1.020 61.430 38.474 46.687 -99.200 -91.000 PHE 189 1.000 54.270 41.077 56.011 -99.200 -91.000 HIS 196 0.900 46.798 47.548 47.435 -99.200 -91.000 PHE 206 1.000 49.119 57.464 42.422 -99.200 -91.000 HIS 209 0.900 41.484 62.245 42.934 -99.200 -91.000 HIS 218 0.900 58.580 46.983 54.987 -99.200 -91.000 TYR 225 0.840 68.173 45.017 41.317 -99.200 -91.000 TRP 228 1.040 65.558 51.069 32.020 -99.200 -91.000 TRP6 228 1.020 65.600 49.041 30.798 -99.200 -91.000 HIS 232 0.900 62.397 52.676 30.504 -99.200 -91.000 TRP 236 1.040 61.210 44.626 20.466 -99.200 -91.000 TRP6 236 1.020 60.048 43.839 18.562 -99.200 -91.000 TYR 243 0.840 50.250 51.735 31.991 -99.200 -91.000 PHE 249 1.000 53.341 50.530 35.791 -99.200 -91.000 TYR 252 0.840 51.241 57.735 36.720 -99.200 -91.000 PHE 253 1.000 59.030 54.149 43.209 -99.200 -91.000 PHE 257 1.000 53.640 55.210 44.842 -99.200 -91.000 HIS 258 0.900 57.131 61.404 49.466 -99.200 -91.000 PHE 265 1.000 66.854 48.504 59.971 -99.200 -91.000 PHE 284 1.000 65.632 56.197 61.293 -99.200 -91.000 TRP 288 1.040 59.512 49.859 69.042 -99.200 -91.000 TRP6 288 1.020 61.153 48.592 70.183 -99.200 -91.000 PHE 290 1.000 55.622 44.004 64.131 -99.200 -91.000 HIS 295 0.900 69.159 45.051 65.707 -99.200 -91.000 TRP 299 1.040 72.115 50.759 57.613 -99.200 -91.000 TRP6 299 1.020 70.253 51.932 56.742 -99.200 -91.000 PHE 300 1.000 69.465 57.816 58.330 -99.200 -91.000 PHE 322 1.000 54.303 62.481 57.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dvuB1 MET 1 HA -0.05 -0.14 0.21 -0.75 4.52 3.79 2dvuB1 MET 1 HB2 -0.08 -0.04 0.01 -0.04 2.15 2.00 2dvuB1 MET 1 HB3 -0.04 -0.01 -0.02 -0.04 2.03 1.91 2dvuB1 MET 1 HG2 -0.03 0.20 -0.29 -0.04 2.63 2.47 2dvuB1 MET 1 HG3 -0.03 -0.09 -0.01 -0.04 2.56 2.38 2dvuB1 MET 1 HE3 0.02 -0.01 -0.16 -0.04 2.10 1.92 2dvuB1 GLN 2 H -0.04 0.05 0.11 -0.55 8.47 8.05 2dvuB1 GLN 2 HA -0.05 0.18 0.93 -0.75 4.36 4.67 2dvuB1 GLN 2 HB2 -0.04 -0.03 0.03 -0.04 2.15 2.07 2dvuB1 GLN 2 HB3 -0.04 -0.05 0.09 -0.04 2.02 1.98 2dvuB1 GLN 2 HG2 -0.04 -0.02 -0.13 -0.04 2.40 2.17 2dvuB1 GLN 2 HG3 -0.04 -0.03 -0.02 -0.04 2.39 2.26 2dvuB1 GLN 2 HE21 -0.05 -0.00 -0.12 -0.04 6.97 6.76 2dvuB1 GLN 2 HE22 -0.04 0.02 -0.26 -0.04 7.69 7.36 2dvuB1 GLY 3 H -0.04 0.08 0.02 -0.55 8.43 7.94 2dvuB1 GLY 3 HA2 -0.04 -0.02 0.31 -0.51 4.01 3.74 2dvuB1 GLY 3 HA3 -0.03 0.03 0.40 -0.51 4.01 3.90 2dvuB1 LYS 4 H -0.05 0.64 -0.00 -0.55 8.42 8.45 2dvuB1 LYS 4 HA -0.03 0.21 0.49 -0.75 4.32 4.23 2dvuB1 LYS 4 HB2 -0.12 -0.02 0.09 -0.04 1.87 1.78 2dvuB1 LYS 4 HB3 -0.21 0.00 0.09 -0.04 1.79 1.63 2dvuB1 LYS 4 HG2 -0.12 -0.07 -0.10 -0.04 1.46 1.13 2dvuB1 LYS 4 HG3 -0.13 0.16 -0.18 -0.04 1.46 1.27 2dvuB1 LYS 4 HD2 -1.28 -0.11 -0.02 -0.04 1.69 0.23 2dvuB1 LYS 4 HD3 -0.20 -0.02 -0.06 -0.04 1.68 1.36 2dvuB1 LYS 4 HE2 -0.30 -0.04 -0.12 -0.04 2.99 2.49 2dvuB1 LYS 4 HE3 -0.66 -0.21 -0.05 -0.04 2.99 2.03 2dvuB1 VAL 5 H 0.06 0.71 0.45 -0.55 8.24 8.92 2dvuB1 VAL 5 HA 0.02 0.21 1.00 -0.75 4.13 4.60 2dvuB1 VAL 5 HB 0.08 -0.02 0.14 -0.04 2.12 2.28 2dvuB1 VAL 5 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.69 2dvuB1 VAL 5 HG23 0.02 0.00 -0.03 -0.04 0.95 0.90 2dvuB1 ALA 6 H 0.04 0.72 0.32 -0.55 8.40 8.93 2dvuB1 ALA 6 HA 0.07 0.25 0.79 -0.75 4.34 4.69 2dvuB1 ALA 6 HB3 0.09 -0.05 -0.02 -0.04 1.41 1.38 2dvuB1 LEU 7 H 0.03 0.11 0.17 -0.55 8.37 8.13 2dvuB1 LEU 7 HA -0.06 0.30 1.09 -0.75 4.35 4.93 2dvuB1 LEU 7 HB2 0.26 0.06 0.10 -0.04 1.64 2.01 2dvuB1 LEU 7 HB3 -0.07 0.07 -0.21 -0.04 1.64 1.40 2dvuB1 LEU 7 HG 0.32 -0.12 -0.19 -0.04 1.64 1.61 2dvuB1 LEU 7 HD13 0.59 0.02 -0.16 -0.04 0.93 1.33 2dvuB1 LEU 7 HD23 0.16 0.01 -0.15 -0.04 0.89 0.87 2dvuB1 GLU 8 H -0.02 -0.08 -0.08 -0.55 8.60 7.87 2dvuB1 GLU 8 HA -0.30 0.33 0.65 -0.75 4.29 4.22 2dvuB1 GLU 8 HB2 0.04 0.06 -0.06 -0.04 2.09 2.09 2dvuB1 GLU 8 HB3 -0.00 -0.25 0.16 -0.04 1.99 1.86 2dvuB1 GLU 8 HG2 0.07 -0.01 -0.05 -0.04 2.34 2.31 2dvuB1 GLU 8 HG3 -0.16 0.16 -0.03 -0.04 2.34 2.27 2dvuB1 GLU 9 H -0.21 0.52 -0.22 -0.55 8.60 8.14 2dvuB1 GLU 9 HA -0.01 0.13 0.82 -0.75 4.29 4.47 2dvuB1 GLU 9 HB2 0.01 0.12 -0.10 -0.04 2.09 2.07 2dvuB1 GLU 9 HB3 0.13 0.02 -0.05 -0.04 1.99 2.04 2dvuB1 GLU 9 HG2 -0.04 -0.00 -0.39 -0.04 2.34 1.87 2dvuB1 GLU 9 HG3 0.01 0.16 -0.22 -0.04 2.34 2.25 2dvuB1 HIS 10 H 0.03 0.63 0.22 -0.55 8.41 8.75 2dvuB1 HIS 10 HA 0.07 0.37 1.02 -0.75 4.63 5.33 2dvuB1 HIS 10 HB2 0.08 -0.06 0.01 -0.04 3.26 3.25 2dvuB1 HIS 10 HB3 -0.01 0.01 -0.06 -0.04 3.20 3.10 2dvuB1 HIS 10 HD2 0.41 0.03 -0.19 -0.04 6.97 7.17 2dvuB1 HIS 10 HE1 -0.61 0.00 -0.19 -0.04 7.75 6.91 2dvuB1 PHE 11 H -0.04 0.50 0.32 -0.55 8.34 8.56 2dvuB1 PHE 11 HA -0.04 0.26 0.76 -0.75 4.62 4.85 2dvuB1 PHE 11 HB2 -0.06 0.16 0.09 -0.04 3.15 3.30 2dvuB1 PHE 11 HB3 -0.06 -0.01 -0.24 -0.04 3.06 2.72 2dvuB1 PHE 11 HD2 -0.05 0.11 -0.21 -0.04 7.28 7.10 2dvuB1 PHE 11 HE2 -0.04 -0.04 -0.26 -0.04 7.38 7.01 2dvuB1 PHE 11 HZ -0.01 0.08 -0.07 -0.04 7.32 7.28 2dvuB1 ALA 12 H 0.13 0.71 0.22 -0.55 8.40 8.91 2dvuB1 ALA 12 HA -0.39 0.01 0.82 -0.75 4.34 4.03 2dvuB1 ALA 12 HB3 -0.04 -0.00 -0.14 -0.04 1.41 1.19 2dvuB1 ILE 13 H -0.06 0.06 0.16 -0.55 8.25 7.86 2dvuB1 ILE 13 HA 0.09 0.33 0.85 -0.75 4.18 4.69 2dvuB1 ILE 13 HB 0.06 0.03 0.11 -0.04 1.89 2.05 2dvuB1 ILE 13 HG12 -0.02 0.00 0.08 -0.04 1.49 1.51 2dvuB1 ILE 13 HG13 0.01 -0.31 -0.14 -0.04 1.21 0.74 2dvuB1 ILE 13 HG23 0.21 0.04 -0.06 -0.04 0.93 1.08 2dvuB1 ILE 13 HD13 0.03 0.03 -0.02 -0.04 0.88 0.89 2dvuB1 PRO 14 HA 0.02 0.08 0.41 -0.51 4.44 4.43 2dvuB1 PRO 14 HB2 0.02 0.01 0.08 -0.04 2.28 2.35 2dvuB1 PRO 14 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 2dvuB1 PRO 14 HG2 0.01 0.08 0.10 -0.04 2.03 2.18 2dvuB1 PRO 14 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 2dvuB1 PRO 14 HD2 0.03 0.10 0.20 -0.04 3.68 3.97 2dvuB1 PRO 14 HD3 0.03 0.24 0.24 -0.04 3.65 4.12 2dvuB1 GLU 15 H 0.02 0.12 -0.26 -0.55 8.60 7.93 2dvuB1 GLU 15 HA 0.02 0.11 0.34 -0.75 4.29 4.01 2dvuB1 GLU 15 HB2 0.02 -0.02 -0.00 -0.04 2.09 2.05 2dvuB1 GLU 15 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 2dvuB1 GLU 15 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 2dvuB1 GLU 15 HG3 0.02 0.03 0.01 -0.04 2.34 2.35 2dvuB1 THR 16 H 0.01 0.43 -0.29 -0.55 8.28 7.89 2dvuB1 THR 16 HA 0.02 0.25 0.95 -0.75 4.39 4.85 2dvuB1 THR 16 HB -0.03 -0.02 0.06 -0.04 4.32 4.29 2dvuB1 THR 16 HG23 -0.03 0.00 -0.15 -0.04 1.22 1.00 2dvuB1 LEU 17 H 0.05 0.37 -0.05 -0.55 8.37 8.19 2dvuB1 LEU 17 HA 0.11 0.04 0.30 -0.75 4.35 4.04 2dvuB1 LEU 17 HB2 0.04 0.04 -0.02 -0.04 1.64 1.66 2dvuB1 LEU 17 HB3 0.09 0.05 0.11 -0.04 1.64 1.85 2dvuB1 LEU 17 HG 0.18 -0.03 -0.25 -0.04 1.64 1.50 2dvuB1 LEU 17 HD13 -0.04 -0.00 -0.05 -0.04 0.93 0.80 2dvuB1 LEU 17 HD23 -0.09 0.00 -0.06 -0.04 0.89 0.70 2dvuB1 GLN 18 H 0.14 0.20 -0.21 -0.55 8.47 8.04 2dvuB1 GLN 18 HA 0.32 0.04 0.33 -0.75 4.36 4.29 2dvuB1 GLN 18 HB2 0.07 0.06 -0.03 -0.04 2.15 2.20 2dvuB1 GLN 18 HB3 0.06 0.01 0.05 -0.04 2.02 2.10 2dvuB1 GLN 18 HG2 0.12 0.03 0.02 -0.04 2.40 2.53 2dvuB1 GLN 18 HG3 0.09 0.03 0.00 -0.04 2.39 2.47 2dvuB1 GLN 18 HE21 0.29 0.02 -0.07 -0.04 6.97 7.17 2dvuB1 GLN 18 HE22 0.16 0.03 -0.04 -0.04 7.69 7.80 2dvuB1 ASP 19 H 0.10 0.46 -0.51 -0.55 8.40 7.89 2dvuB1 ASP 19 HA 0.04 0.03 0.42 -0.75 4.63 4.36 2dvuB1 ASP 19 HB2 0.07 0.21 0.03 -0.04 2.71 2.98 2dvuB1 ASP 19 HB3 0.10 0.22 -0.09 -0.04 2.70 2.89 2dvuB1 SER 20 H 0.23 0.47 -0.21 -0.55 8.46 8.41 2dvuB1 SER 20 HA 0.58 0.19 0.75 -0.75 4.49 5.25 2dvuB1 SER 20 HB2 0.48 0.08 0.01 -0.04 3.95 4.48 2dvuB1 SER 20 HB3 0.54 -0.03 0.07 -0.04 3.93 4.46 2dvuB1 ALA 21 H -0.21 0.36 -0.31 -0.55 8.40 7.70 2dvuB1 ALA 21 HA -2.45 0.03 0.36 -0.75 4.34 1.53 2dvuB1 ALA 21 HB3 -0.65 0.01 0.10 -0.04 1.41 0.82 2dvuB1 GLY 22 H -0.43 0.21 -0.22 -0.55 8.43 7.44 2dvuB1 GLY 22 HA2 -0.35 0.10 0.47 -0.51 4.01 3.72 2dvuB1 GLY 22 HA3 -0.46 0.00 0.30 -0.51 4.01 3.34 2dvuB1 PHE 23 H -0.13 0.39 -0.58 -0.55 8.34 7.47 2dvuB1 PHE 23 HA -0.09 0.18 0.91 -0.75 4.62 4.86 2dvuB1 PHE 23 HB2 0.06 0.14 0.05 -0.04 3.15 3.36 2dvuB1 PHE 23 HB3 -0.02 -0.04 0.12 -0.04 3.06 3.08 2dvuB1 PHE 23 HD2 -0.09 -0.02 0.06 -0.04 7.28 7.19 2dvuB1 PHE 23 HE2 -0.07 0.11 0.04 -0.04 7.38 7.42 2dvuB1 PHE 23 HZ 0.08 -0.07 -0.03 -0.04 7.32 7.26 2dvuB1 VAL 24 H -0.04 0.35 -0.03 -0.55 8.24 7.97 2dvuB1 VAL 24 HA 0.04 0.18 0.73 -0.75 4.13 4.33 2dvuB1 VAL 24 HB 0.14 -0.06 0.02 -0.04 2.12 2.18 2dvuB1 VAL 24 HG13 0.18 -0.00 -0.19 -0.04 0.97 0.92 2dvuB1 VAL 24 HG23 0.25 0.02 -0.17 -0.04 0.95 1.01 2dvuB1 PRO 25 HA 0.02 0.11 0.45 -0.51 4.44 4.51 2dvuB1 PRO 25 HB2 0.17 -0.11 0.05 -0.04 2.28 2.34 2dvuB1 PRO 25 HB3 0.07 0.04 0.14 -0.04 2.02 2.22 2dvuB1 PRO 25 HG2 -0.07 0.06 0.08 -0.04 2.03 2.06 2dvuB1 PRO 25 HG3 -0.01 0.10 0.06 -0.04 2.03 2.14 2dvuB1 PRO 25 HD2 -0.11 0.07 0.18 -0.04 3.68 3.77 2dvuB1 PRO 25 HD3 -0.04 0.24 0.18 -0.04 3.65 3.98 2dvuB1 GLY 26 H 0.06 0.17 0.19 -0.55 8.43 8.31 2dvuB1 GLY 26 HA2 0.13 0.15 0.43 -0.51 4.01 4.21 2dvuB1 GLY 26 HA3 0.09 0.07 0.37 -0.51 4.01 4.04 2dvuB1 ASP 27 H 0.16 0.09 -0.19 -0.55 8.40 7.92 2dvuB1 ASP 27 HA 0.08 0.09 0.40 -0.75 4.63 4.44 2dvuB1 ASP 27 HB2 0.26 0.01 0.00 -0.04 2.71 2.94 2dvuB1 ASP 27 HB3 0.02 0.05 0.05 -0.04 2.70 2.78 2dvuB1 TYR 28 H 0.38 0.37 -0.48 -0.55 8.29 8.01 2dvuB1 TYR 28 HA 0.08 0.14 0.82 -0.75 4.56 4.85 2dvuB1 TYR 28 HB2 0.11 0.11 0.01 -0.04 3.06 3.25 2dvuB1 TYR 28 HB3 0.10 -0.01 0.08 -0.04 2.98 3.11 2dvuB1 TYR 28 HD2 0.06 -0.07 -0.07 -0.04 7.15 7.02 2dvuB1 TYR 28 HE2 0.05 -0.00 -0.03 -0.04 6.85 6.83 2dvuB1 TRP 29 H 0.38 0.38 -0.23 -0.55 7.97 7.95 2dvuB1 TRP 29 HA 0.07 0.09 0.36 -0.75 4.62 4.37 2dvuB1 TRP 29 HB2 0.05 0.10 0.13 -0.04 3.23 3.47 2dvuB1 TRP 29 HB3 0.04 0.05 0.15 -0.04 3.23 3.42 2dvuB1 TRP 29 HD1 0.02 -0.00 -0.02 -0.04 7.22 7.18 2dvuB1 TRP 29 HE1 0.01 -0.01 -0.04 -0.04 10.20 10.12 2dvuB1 TRP 29 HE3 0.05 0.00 0.05 -0.04 7.59 7.65 2dvuB1 TRP 29 HZ2 0.02 -0.04 -0.13 -0.04 7.44 7.24 2dvuB1 TRP 29 HZ3 0.06 0.04 -0.26 -0.04 7.13 6.93 2dvuB1 TRP 29 HH2 0.04 0.20 -0.15 -0.04 7.19 7.24 2dvuB1 LYS 30 H 0.08 0.23 -0.15 -0.55 8.42 8.02 2dvuB1 LYS 30 HA -0.33 0.06 0.38 -0.75 4.32 3.68 2dvuB1 GLU 31 H -0.02 0.15 -0.30 -0.55 8.60 7.89 2dvuB1 GLU 31 HA -0.04 0.03 0.43 -0.75 4.29 3.95 2dvuB1 GLU 31 HB2 -0.07 -0.01 0.09 -0.04 2.09 2.06 2dvuB1 GLU 31 HB3 0.01 0.13 0.13 -0.04 1.99 2.22 2dvuB1 GLU 31 HG2 0.01 0.01 -0.01 -0.04 2.34 2.30 2dvuB1 GLU 31 HG3 0.00 0.05 -0.21 -0.04 2.34 2.14 2dvuB1 LEU 32 H 0.08 0.59 -0.08 -0.55 8.37 8.41 2dvuB1 LEU 32 HA -0.12 0.04 0.37 -0.75 4.35 3.89 2dvuB1 LEU 32 HB2 0.19 0.04 0.06 -0.04 1.64 1.89 2dvuB1 LEU 32 HB3 0.41 0.07 0.07 -0.04 1.64 2.15 2dvuB1 LEU 32 HG 0.16 -0.05 -0.23 -0.04 1.64 1.48 2dvuB1 LEU 32 HD13 -0.41 -0.01 -0.06 -0.04 0.93 0.41 2dvuB1 LEU 32 HD23 0.42 0.01 -0.09 -0.04 0.89 1.18 2dvuB1 GLN 33 H -0.36 0.55 -0.25 -0.55 8.47 7.86 2dvuB1 GLN 33 HA -0.33 0.00 0.36 -0.75 4.36 3.64 2dvuB1 GLN 33 HB2 -0.47 0.14 0.14 -0.04 2.15 1.92 2dvuB1 GLN 33 HB3 -0.43 -0.07 -0.04 -0.04 2.02 1.44 2dvuB1 GLN 33 HG2 -1.61 -0.07 -0.05 -0.04 2.40 0.64 2dvuB1 GLN 33 HG3 -2.15 0.33 0.05 -0.04 2.39 0.58 2dvuB1 GLN 33 HE21 -0.83 -0.05 -0.13 -0.04 6.97 5.93 2dvuB1 GLN 33 HE22 -1.92 0.03 -0.56 -0.04 7.69 5.20 2dvuB1 HIS 34 H -0.07 0.51 -0.09 -0.55 8.41 8.22 2dvuB1 HIS 34 HA -0.09 -0.01 0.39 -0.75 4.63 4.16 2dvuB1 HIS 34 HB2 -0.09 0.01 0.13 -0.04 3.26 3.27 2dvuB1 HIS 34 HB3 -0.07 0.13 0.20 -0.04 3.20 3.42 2dvuB1 HIS 34 HD2 -0.03 0.01 0.01 -0.04 6.97 6.91 2dvuB1 HIS 34 HE1 0.06 -0.09 -0.03 -0.04 7.75 7.65 2dvuB1 ARG 35 H -0.01 0.60 -0.14 -0.55 8.46 8.35 2dvuB1 ARG 35 HA 0.08 -0.07 0.42 -0.75 4.34 4.01 2dvuB1 ARG 35 HB2 -0.34 0.14 0.18 -0.04 1.90 1.84 2dvuB1 ARG 35 HB3 -0.63 -0.04 0.04 -0.04 1.80 1.13 2dvuB1 ARG 35 HG2 0.08 -0.11 0.03 -0.04 1.67 1.63 2dvuB1 ARG 35 HG3 -0.03 0.21 0.06 -0.04 1.67 1.86 2dvuB1 ARG 35 HD2 -0.40 0.05 -0.04 -0.04 3.22 2.79 2dvuB1 ARG 35 HD3 -1.34 -0.04 0.04 -0.04 3.22 1.84 2dvuB1 LEU 36 H -0.18 0.62 -0.06 -0.55 8.37 8.21 2dvuB1 LEU 36 HA -0.10 0.11 0.39 -0.75 4.35 4.00 2dvuB1 LEU 36 HB2 -0.10 0.09 0.13 -0.04 1.64 1.71 2dvuB1 LEU 36 HB3 -0.05 -0.17 -0.07 -0.04 1.64 1.31 2dvuB1 LEU 36 HG -0.27 0.11 0.02 -0.04 1.64 1.45 2dvuB1 LEU 36 HD13 0.08 -0.04 -0.12 -0.04 0.93 0.81 2dvuB1 LEU 36 HD23 -0.19 0.01 -0.19 -0.04 0.89 0.48 2dvuB1 LEU 37 H -0.11 0.46 -0.28 -0.55 8.37 7.89 2dvuB1 LEU 37 HA 0.01 0.13 0.71 -0.75 4.35 4.45 2dvuB1 LEU 37 HB2 -0.14 0.07 0.10 -0.04 1.64 1.63 2dvuB1 LEU 37 HB3 -0.07 -0.10 0.08 -0.04 1.64 1.51 2dvuB1 LEU 37 HG -0.09 0.10 -0.03 -0.04 1.64 1.57 2dvuB1 LEU 37 HD13 -0.08 -0.04 -0.07 -0.04 0.93 0.70 2dvuB1 LEU 37 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.74 2dvuB1 ASP 38 H -0.13 0.44 -0.10 -0.55 8.40 8.06 2dvuB1 ASP 38 HA -0.10 -0.01 0.79 -0.75 4.63 4.56 2dvuB1 ASP 38 HB2 -0.33 -0.03 0.11 -0.04 2.71 2.41 2dvuB1 ASP 38 HB3 -0.14 0.20 0.21 -0.04 2.70 2.93 2dvuB1 ILE 39 H -0.07 -0.08 0.25 -0.55 8.25 7.81 2dvuB1 ILE 39 HA -0.08 0.27 0.91 -0.75 4.18 4.53 2dvuB1 ILE 39 HB -0.23 -0.06 0.08 -0.04 1.89 1.64 2dvuB1 ILE 39 HG12 -0.20 0.11 -0.18 -0.04 1.49 1.18 2dvuB1 ILE 39 HG13 -0.14 0.03 -0.50 -0.04 1.21 0.56 2dvuB1 ILE 39 HG23 -0.76 0.02 -0.18 -0.04 0.93 -0.03 2dvuB1 ILE 39 HD13 -0.56 -0.01 -0.10 -0.04 0.88 0.18 2dvuB1 GLN 40 H -0.04 0.01 0.20 -0.55 8.47 8.10 2dvuB1 GLN 40 HA 0.15 0.28 0.58 -0.75 4.36 4.61 2dvuB1 GLN 40 HB2 0.01 -0.07 0.08 -0.04 2.15 2.13 2dvuB1 GLN 40 HB3 0.04 0.09 0.10 -0.04 2.02 2.21 2dvuB1 GLN 40 HG2 -0.05 -0.10 0.10 -0.04 2.40 2.32 2dvuB1 GLN 40 HG3 -0.01 0.05 0.05 -0.04 2.39 2.44 2dvuB1 GLN 40 HE21 -0.03 0.36 -0.01 -0.04 6.97 7.24 2dvuB1 GLN 40 HE22 -0.13 -0.12 0.01 -0.04 7.69 7.41 2dvuB1 ASP 41 H 0.03 -0.05 -0.12 -0.55 8.40 7.71 2dvuB1 ASP 41 HA 0.04 0.38 1.06 -0.75 4.63 5.36 2dvuB1 ASP 41 HB2 0.05 -0.15 0.19 -0.04 2.71 2.76 2dvuB1 ASP 41 HB3 0.05 0.08 0.04 -0.04 2.70 2.82 2dvuB1 THR 42 H 0.09 0.15 0.08 -0.55 8.28 8.06 2dvuB1 THR 42 HA 0.06 0.11 0.40 -0.75 4.39 4.20 2dvuB1 THR 42 HB 0.17 0.04 -0.02 -0.04 4.32 4.48 2dvuB1 THR 42 HG23 0.16 0.01 0.03 -0.04 1.22 1.38 2dvuB1 ARG 43 H 0.10 0.05 -0.35 -0.55 8.46 7.71 2dvuB1 ARG 43 HA -0.18 0.01 0.31 -0.75 4.34 3.72 2dvuB1 ARG 43 HB2 0.19 0.11 -0.04 -0.04 1.90 2.12 2dvuB1 ARG 43 HB3 0.10 0.20 -0.11 -0.04 1.80 1.95 2dvuB1 ARG 43 HG2 0.06 0.00 -0.21 -0.04 1.67 1.49 2dvuB1 ARG 43 HG3 -0.11 -0.10 -0.01 -0.04 1.67 1.40 2dvuB1 ARG 43 HD2 -0.04 0.08 0.02 -0.04 3.22 3.24 2dvuB1 ARG 43 HD3 0.10 -0.04 -0.08 -0.04 3.22 3.15 2dvuB1 LEU 44 H 0.07 0.12 -0.54 -0.55 8.37 7.47 2dvuB1 LEU 44 HA -0.00 0.12 0.43 -0.75 4.35 4.15 2dvuB1 LEU 44 HB2 0.11 0.06 -0.00 -0.04 1.64 1.77 2dvuB1 LEU 44 HB3 0.02 0.07 0.00 -0.04 1.64 1.69 2dvuB1 LEU 44 HG -0.04 0.04 0.04 -0.04 1.64 1.63 2dvuB1 LEU 44 HD13 -0.08 -0.03 -0.03 -0.04 0.93 0.75 2dvuB1 LEU 44 HD23 -0.24 0.01 0.02 -0.04 0.89 0.64 2dvuB1 LYS 45 H -0.00 0.41 -0.17 -0.55 8.42 8.10 2dvuB1 LYS 45 HA -0.04 0.07 0.44 -0.75 4.32 4.03 2dvuB1 LYS 45 HB2 -0.00 0.04 0.12 -0.04 1.87 2.00 2dvuB1 LYS 45 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.71 2dvuB1 LYS 45 HG2 -0.01 0.00 0.02 -0.04 1.46 1.43 2dvuB1 LYS 45 HG3 0.01 0.20 0.02 -0.04 1.46 1.65 2dvuB1 LYS 45 HD2 0.02 -0.07 -0.07 -0.04 1.69 1.53 2dvuB1 LYS 45 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2dvuB1 LYS 45 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.89 2dvuB1 LYS 45 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.96 2dvuB1 LEU 46 H -0.08 0.49 -0.27 -0.55 8.37 7.96 2dvuB1 LEU 46 HA 0.01 0.01 0.45 -0.75 4.35 4.06 2dvuB1 LEU 46 HB2 -0.35 0.19 0.12 -0.04 1.64 1.56 2dvuB1 LEU 46 HB3 -0.26 -0.13 -0.01 -0.04 1.64 1.21 2dvuB1 LEU 46 HG -0.10 0.19 0.03 -0.04 1.64 1.71 2dvuB1 LEU 46 HD13 -0.59 -0.05 -0.05 -0.04 0.93 0.21 2dvuB1 LEU 46 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.80 2dvuB1 MET 47 H -0.09 0.43 -0.21 -0.55 8.47 8.04 2dvuB1 MET 47 HA -0.04 -0.03 0.37 -0.75 4.52 4.06 2dvuB1 MET 47 HB2 -0.08 0.10 0.19 -0.04 2.15 2.32 2dvuB1 MET 47 HB3 -0.08 0.31 0.02 -0.04 2.03 2.24 2dvuB1 MET 47 HG2 -0.05 -0.09 -0.07 -0.04 2.63 2.38 2dvuB1 MET 47 HG3 -0.10 0.07 0.04 -0.04 2.56 2.53 2dvuB1 MET 47 HE3 -0.23 0.04 -0.18 -0.04 2.10 1.69 2dvuB1 ASP 48 H -0.07 0.51 -0.17 -0.55 8.40 8.13 2dvuB1 ASP 48 HA -0.07 0.06 0.40 -0.75 4.63 4.27 2dvuB1 ASP 48 HB2 -0.06 0.05 0.14 -0.04 2.71 2.79 2dvuB1 ASP 48 HB3 -0.07 -0.06 0.00 -0.04 2.70 2.53 2dvuB1 ALA 49 H -0.11 0.38 -0.30 -0.55 8.40 7.82 2dvuB1 ALA 49 HA -0.19 0.06 0.52 -0.75 4.34 3.98 2dvuB1 ALA 49 HB3 -0.26 -0.02 0.10 -0.04 1.41 1.18 2dvuB1 HIS 50 H -0.07 0.34 -0.44 -0.55 8.41 7.70 2dvuB1 HIS 50 HA -0.03 0.22 0.92 -0.75 4.63 4.98 2dvuB1 HIS 50 HB2 -0.04 0.07 0.02 -0.04 3.26 3.27 2dvuB1 HIS 50 HB3 0.00 -0.06 0.09 -0.04 3.20 3.20 2dvuB1 HIS 50 HD2 -0.08 0.08 -0.02 -0.04 6.97 6.90 2dvuB1 HIS 50 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 2dvuB1 GLY 51 H -0.06 0.21 -0.28 -0.55 8.43 7.75 2dvuB1 GLY 51 HA2 -0.05 -0.06 0.34 -0.51 4.01 3.73 2dvuB1 GLY 51 HA3 -0.04 0.30 0.47 -0.51 4.01 4.22 2dvuB1 ILE 52 H -0.02 0.60 -0.12 -0.55 8.25 8.16 2dvuB1 ILE 52 HA -0.01 0.14 0.88 -0.75 4.18 4.44 2dvuB1 ILE 52 HB -0.01 -0.09 0.06 -0.04 1.89 1.81 2dvuB1 ILE 52 HG12 0.14 0.03 -0.20 -0.04 1.49 1.42 2dvuB1 ILE 52 HG13 0.07 0.22 -0.26 -0.04 1.21 1.20 2dvuB1 ILE 52 HG23 0.03 -0.01 -0.35 -0.04 0.93 0.56 2dvuB1 ILE 52 HD13 0.15 -0.06 -0.12 -0.04 0.88 0.81 2dvuB1 GLU 53 H -0.04 0.45 0.08 -0.55 8.60 8.55 2dvuB1 GLU 53 HA -0.09 0.07 0.64 -0.75 4.29 4.16 2dvuB1 GLU 53 HB2 -0.05 -0.19 0.07 -0.04 2.09 1.88 2dvuB1 GLU 53 HB3 -0.05 0.13 0.03 -0.04 1.99 2.06 2dvuB1 GLU 53 HG2 -0.08 0.13 -0.16 -0.04 2.34 2.20 2dvuB1 GLU 53 HG3 -0.07 -0.06 0.05 -0.04 2.34 2.21 2dvuB1 THR 54 H -0.04 0.39 0.19 -0.55 8.28 8.26 2dvuB1 THR 54 HA -0.13 0.43 1.08 -0.75 4.39 5.01 2dvuB1 THR 54 HB -0.06 -0.10 0.08 -0.04 4.32 4.20 2dvuB1 THR 54 HG23 -0.12 0.00 -0.29 -0.04 1.22 0.78 2dvuB1 MET 55 H -0.07 0.83 0.32 -0.55 8.47 9.01 2dvuB1 MET 55 HA -0.01 0.17 1.01 -0.75 4.52 4.94 2dvuB1 MET 55 HB2 0.08 -0.03 -0.11 -0.04 2.15 2.04 2dvuB1 MET 55 HB3 0.34 0.06 0.11 -0.04 2.03 2.50 2dvuB1 MET 55 HG2 0.07 0.02 -0.37 -0.04 2.63 2.31 2dvuB1 MET 55 HG3 0.04 -0.07 -0.11 -0.04 2.56 2.38 2dvuB1 MET 55 HE3 -0.03 -0.04 -0.09 -0.04 2.10 1.90 2dvuB1 ILE 56 H -0.14 0.63 0.25 -0.55 8.25 8.43 2dvuB1 ILE 56 HA -0.31 0.09 0.66 -0.75 4.18 3.86 2dvuB1 ILE 56 HB -0.50 -0.09 0.16 -0.04 1.89 1.42 2dvuB1 ILE 56 HG12 -0.48 0.01 -0.18 -0.04 1.49 0.80 2dvuB1 ILE 56 HG13 -0.34 -0.00 -0.17 -0.04 1.21 0.65 2dvuB1 ILE 56 HG23 -1.36 0.01 -0.33 -0.04 0.93 -0.80 2dvuB1 ILE 56 HD13 -1.06 0.01 -0.15 -0.04 0.88 -0.36 2dvuB1 LEU 57 H -0.21 0.60 0.25 -0.55 8.37 8.47 2dvuB1 LEU 57 HA -0.05 0.24 0.57 -0.75 4.35 4.36 2dvuB1 LEU 57 HB2 -0.22 0.02 0.10 -0.04 1.64 1.50 2dvuB1 LEU 57 HB3 -0.02 -0.06 -0.02 -0.04 1.64 1.49 2dvuB1 LEU 57 HG -0.13 0.11 -0.04 -0.04 1.64 1.54 2dvuB1 LEU 57 HD13 -0.71 -0.01 -0.07 -0.04 0.93 0.10 2dvuB1 LEU 57 HD23 -0.11 -0.01 -0.18 -0.04 0.89 0.55 2dvuB1 SER 58 H 0.14 0.48 0.31 -0.55 8.46 8.84 2dvuB1 SER 58 HA 0.15 0.12 0.67 -0.75 4.49 4.67 2dvuB1 SER 58 HB2 0.01 0.00 -0.01 -0.04 3.95 3.92 2dvuB1 SER 58 HB3 0.19 0.07 -0.22 -0.04 3.93 3.94 2dvuB1 LEU 59 H -0.02 0.12 0.10 -0.55 8.37 8.02 2dvuB1 LEU 59 HA -0.98 0.12 0.47 -0.75 4.35 3.20 2dvuB1 LEU 59 HB2 -0.18 -0.01 0.12 -0.04 1.64 1.54 2dvuB1 LEU 59 HB3 -0.16 0.04 0.09 -0.04 1.64 1.57 2dvuB1 LEU 59 HG -0.22 0.10 0.02 -0.04 1.64 1.50 2dvuB1 LEU 59 HD13 -0.42 0.00 0.08 -0.04 0.93 0.55 2dvuB1 LEU 59 HD23 -0.08 -0.03 0.03 -0.04 0.89 0.77 2dvuB1 ASN 60 H -0.33 0.08 0.27 -0.55 8.53 8.00 2dvuB1 ASN 60 HA -0.29 0.13 0.43 -0.75 4.76 4.27 2dvuB1 ASN 60 HB2 0.04 -0.07 0.11 -0.04 2.88 2.91 2dvuB1 ASN 60 HB3 -0.03 0.08 0.00 -0.04 2.79 2.80 2dvuB1 ASN 60 HD21 0.05 0.23 -0.18 -0.04 7.03 7.09 2dvuB1 ASN 60 HD22 0.12 0.02 -0.07 -0.04 7.74 7.76 2dvuB1 ALA 61 H -0.18 0.19 0.09 -0.55 8.40 7.95 2dvuB1 ALA 61 HA -0.15 0.12 0.77 -0.75 4.34 4.33 2dvuB1 ALA 61 HB3 -0.26 0.04 -0.05 -0.04 1.41 1.10 2dvuB1 PRO 62 HA -0.12 0.15 0.37 -0.51 4.44 4.33 2dvuB1 PRO 62 HB2 -0.09 0.03 -0.07 -0.04 2.28 2.10 2dvuB1 PRO 62 HB3 -0.10 0.06 0.09 -0.04 2.02 2.03 2dvuB1 PRO 62 HG2 -0.01 0.02 0.02 -0.04 2.03 2.02 2dvuB1 PRO 62 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 2dvuB1 PRO 62 HD2 0.08 0.10 0.46 -0.04 3.68 4.28 2dvuB1 PRO 62 HD3 0.13 0.10 0.13 -0.04 3.65 3.96 2dvuB1 ALA 63 H -0.03 0.17 -0.21 -0.55 8.40 7.78 2dvuB1 ALA 63 HA -0.03 0.04 0.25 -0.75 4.34 3.85 2dvuB1 ALA 63 HB3 -0.09 0.06 -0.04 -0.04 1.41 1.30 2dvuB1 VAL 64 H -0.05 0.17 0.18 -0.55 8.24 7.99 2dvuB1 VAL 64 HA -0.02 0.01 0.34 -0.75 4.13 3.71 2dvuB1 VAL 64 HB -0.04 0.08 0.09 -0.04 2.12 2.20 2dvuB1 VAL 64 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.73 2dvuB1 VAL 64 HG23 -0.02 -0.01 -0.04 -0.04 0.95 0.84 2dvuB1 GLN 65 H -0.05 0.41 -0.09 -0.55 8.47 8.19 2dvuB1 GLN 65 HA -0.00 -0.04 0.47 -0.75 4.36 4.04 2dvuB1 GLN 65 HB2 -0.09 0.11 0.11 -0.04 2.15 2.23 2dvuB1 GLN 65 HB3 -0.12 0.26 0.07 -0.04 2.02 2.18 2dvuB1 GLN 65 HG2 -0.01 0.23 -0.29 -0.04 2.40 2.30 2dvuB1 GLN 65 HG3 0.05 -0.10 -0.10 -0.04 2.39 2.21 2dvuB1 GLN 65 HE21 -0.06 -0.03 0.15 -0.04 6.97 6.98 2dvuB1 GLN 65 HE22 -0.02 -0.05 0.03 -0.04 7.69 7.60 2dvuB1 ALA 66 H -0.03 0.49 -0.62 -0.55 8.40 7.70 2dvuB1 ALA 66 HA 0.01 0.17 0.77 -0.75 4.34 4.53 2dvuB1 ALA 66 HB3 -0.01 -0.00 -0.00 -0.04 1.41 1.36 2dvuB1 ILE 67 H 0.00 0.47 -0.32 -0.55 8.25 7.85 2dvuB1 ILE 67 HA 0.01 0.15 0.81 -0.75 4.18 4.40 2dvuB1 ILE 67 HB 0.00 0.07 0.20 -0.04 1.89 2.12 2dvuB1 ILE 67 HG12 0.00 0.03 -0.14 -0.04 1.49 1.34 2dvuB1 ILE 67 HG13 -0.00 0.14 -0.17 -0.04 1.21 1.13 2dvuB1 ILE 67 HG23 0.01 -0.03 -0.16 -0.04 0.93 0.70 2dvuB1 ILE 67 HD13 -0.00 -0.03 -0.11 -0.04 0.88 0.69 2dvuB1 PRO 68 HA 0.03 0.19 0.01 -0.51 4.44 4.16 2dvuB1 PRO 68 HB2 0.01 0.01 -0.08 -0.04 2.28 2.18 2dvuB1 PRO 68 HB3 0.02 -0.01 -0.34 -0.04 2.02 1.65 2dvuB1 PRO 68 HG2 0.02 0.06 -0.07 -0.04 2.03 2.00 2dvuB1 PRO 68 HG3 0.03 0.04 -0.19 -0.04 2.03 1.87 2dvuB1 PRO 68 HD2 0.01 -0.00 0.15 -0.04 3.68 3.79 2dvuB1 PRO 68 HD3 0.02 0.65 0.15 -0.04 3.65 4.43 2dvuB1 ASP 69 H 0.01 0.13 -0.24 -0.55 8.40 7.76 2dvuB1 ASP 69 HA 0.01 0.07 0.75 -0.75 4.63 4.71 2dvuB1 ASP 69 HB2 0.01 0.12 0.07 -0.04 2.71 2.87 2dvuB1 ASP 69 HB3 0.01 -0.02 0.13 -0.04 2.70 2.78 2dvuB1 ARG 70 H 0.01 0.20 0.24 -0.55 8.46 8.35 2dvuB1 ARG 70 HA 0.01 0.13 0.33 -0.75 4.34 4.05 2dvuB1 ARG 70 HB2 0.00 -0.07 0.18 -0.04 1.90 1.97 2dvuB1 ARG 70 HB3 -0.00 0.02 -0.02 -0.04 1.80 1.76 2dvuB1 ARG 70 HG2 0.01 0.06 -0.16 -0.04 1.67 1.54 2dvuB1 ARG 70 HG3 0.01 0.00 0.14 -0.04 1.67 1.78 2dvuB1 ARG 70 HD2 -0.00 -0.04 0.08 -0.04 3.22 3.21 2dvuB1 ARG 70 HD3 -0.01 -0.05 0.04 -0.04 3.22 3.16 2dvuB1 ARG 71 H 0.00 0.11 -0.07 -0.55 8.46 7.95 2dvuB1 ARG 71 HA -0.00 0.10 0.40 -0.75 4.34 4.08 2dvuB1 LYS 72 H 0.00 0.06 -0.24 -0.55 8.42 7.69 2dvuB1 LYS 72 HA 0.00 0.05 0.40 -0.75 4.32 4.02 2dvuB1 LYS 72 HB2 0.00 -0.03 0.09 -0.04 1.87 1.88 2dvuB1 LYS 72 HB3 0.00 0.11 0.08 -0.04 1.79 1.94 2dvuB1 LYS 72 HG2 0.01 0.03 -0.01 -0.04 1.46 1.44 2dvuB1 LYS 72 HG3 0.00 0.00 -0.14 -0.04 1.46 1.29 2dvuB1 LYS 72 HD2 0.00 -0.05 0.09 -0.04 1.69 1.69 2dvuB1 LYS 72 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 2dvuB1 LYS 72 HE2 0.01 0.04 -0.00 -0.04 2.99 2.99 2dvuB1 LYS 72 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2dvuB1 ALA 73 H 0.00 0.63 -0.14 -0.55 8.40 8.35 2dvuB1 ALA 73 HA -0.00 -0.01 0.43 -0.75 4.34 4.01 2dvuB1 ALA 73 HB3 0.00 0.07 0.10 -0.04 1.41 1.54 2dvuB1 ILE 74 H -0.00 0.63 -0.05 -0.55 8.25 8.28 2dvuB1 ILE 74 HA -0.01 0.02 0.44 -0.75 4.18 3.88 2dvuB1 ILE 74 HB -0.00 0.11 0.16 -0.04 1.89 2.11 2dvuB1 ILE 74 HG12 -0.01 -0.03 0.06 -0.04 1.49 1.47 2dvuB1 ILE 74 HG13 -0.01 0.25 0.14 -0.04 1.21 1.55 2dvuB1 ILE 74 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2dvuB1 ILE 74 HD13 -0.01 -0.04 -0.03 -0.04 0.88 0.76 2dvuB1 GLU 75 H 0.00 0.47 -0.21 -0.55 8.60 8.31 2dvuB1 GLU 75 HA 0.00 0.03 0.45 -0.75 4.29 4.02 2dvuB1 GLU 75 HB2 0.00 0.02 0.12 -0.04 2.09 2.20 2dvuB1 GLU 75 HB3 0.00 0.13 0.24 -0.04 1.99 2.32 2dvuB1 GLU 75 HG2 0.01 -0.03 -0.26 -0.04 2.34 2.02 2dvuB1 GLU 75 HG3 0.00 -0.01 0.01 -0.04 2.34 2.31 2dvuB1 ILE 76 H 0.00 0.67 0.03 -0.55 8.25 8.41 2dvuB1 ILE 76 HA 0.01 -0.02 0.42 -0.75 4.18 3.84 2dvuB1 ILE 76 HB -0.00 0.10 0.10 -0.04 1.89 2.06 2dvuB1 ILE 76 HG12 0.00 0.21 0.10 -0.04 1.49 1.76 2dvuB1 ILE 76 HG13 0.00 -0.00 -0.03 -0.04 1.21 1.14 2dvuB1 ILE 76 HG23 -0.00 -0.03 -0.13 -0.04 0.93 0.73 2dvuB1 ILE 76 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.80 2dvuB1 ALA 77 H 0.00 0.60 -0.23 -0.55 8.40 8.23 2dvuB1 ALA 77 HA 0.01 -0.05 0.38 -0.75 4.34 3.93 2dvuB1 ALA 77 HB3 -0.00 0.06 0.01 -0.04 1.41 1.44 2dvuB1 ARG 78 H 0.01 0.59 -0.05 -0.55 8.46 8.45 2dvuB1 ARG 78 HA 0.00 0.05 0.44 -0.75 4.34 4.08 2dvuB1 ARG 78 HB2 0.00 0.08 0.19 -0.04 1.90 2.13 2dvuB1 ARG 78 HB3 -0.00 -0.04 0.05 -0.04 1.80 1.76 2dvuB1 ARG 78 HG2 -0.01 -0.04 0.08 -0.04 1.67 1.66 2dvuB1 ARG 78 HG3 -0.00 0.30 0.19 -0.04 1.67 2.11 2dvuB1 ARG 78 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 2dvuB1 ARG 78 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 2dvuB1 ARG 79 H 0.02 0.56 -0.15 -0.55 8.46 8.33 2dvuB1 ARG 79 HA 0.03 0.02 0.42 -0.75 4.34 4.05 2dvuB1 ARG 79 HB2 0.02 0.07 0.13 -0.04 1.90 2.07 2dvuB1 ARG 79 HB3 0.03 0.07 0.21 -0.04 1.80 2.06 2dvuB1 ARG 79 HG2 0.03 -0.08 -0.02 -0.04 1.67 1.56 2dvuB1 ARG 79 HG3 0.04 -0.03 -0.16 -0.04 1.67 1.48 2dvuB1 ARG 79 HD2 0.02 -0.03 0.00 -0.04 3.22 3.18 2dvuB1 ARG 79 HD3 0.02 0.02 0.04 -0.04 3.22 3.26 2dvuB1 ALA 80 H 0.05 0.71 -0.01 -0.55 8.40 8.60 2dvuB1 ALA 80 HA 0.15 -0.05 0.42 -0.75 4.34 4.11 2dvuB1 ALA 80 HB3 0.07 0.01 0.13 -0.04 1.41 1.58 2dvuB1 ASN 81 H 0.10 0.58 -0.17 -0.55 8.53 8.49 2dvuB1 ASN 81 HA 0.34 0.04 0.54 -0.75 4.76 4.93 2dvuB1 ASN 81 HB2 0.03 0.09 0.20 -0.04 2.88 3.15 2dvuB1 ASN 81 HB3 -0.04 -0.00 0.06 -0.04 2.79 2.77 2dvuB1 ASN 81 HD21 0.07 0.42 0.18 -0.04 7.03 7.66 2dvuB1 ASN 81 HD22 0.02 -0.07 -0.04 -0.04 7.74 7.61 2dvuB1 ASP 82 H 0.06 0.60 -0.06 -0.55 8.40 8.45 2dvuB1 ASP 82 HA 0.03 0.06 0.48 -0.75 4.63 4.45 2dvuB1 ASP 82 HB2 0.03 0.07 0.22 -0.04 2.71 2.98 2dvuB1 ASP 82 HB3 0.02 -0.06 0.03 -0.04 2.70 2.64 2dvuB1 VAL 83 H 0.07 0.61 -0.04 -0.55 8.24 8.33 2dvuB1 VAL 83 HA 0.01 0.01 0.42 -0.75 4.13 3.81 2dvuB1 VAL 83 HB 0.12 0.10 0.16 -0.04 2.12 2.46 2dvuB1 VAL 83 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 2dvuB1 VAL 83 HG23 0.05 0.01 0.06 -0.04 0.95 1.03 2dvuB1 LEU 84 H 0.11 0.54 -0.19 -0.55 8.37 8.27 2dvuB1 LEU 84 HA -0.36 -0.03 0.35 -0.75 4.35 3.56 2dvuB1 LEU 84 HB2 0.12 0.00 0.09 -0.04 1.64 1.81 2dvuB1 LEU 84 HB3 0.23 0.12 0.14 -0.04 1.64 2.09 2dvuB1 LEU 84 HG -0.38 0.04 -0.21 -0.04 1.64 1.05 2dvuB1 LEU 84 HD13 -0.50 -0.03 -0.04 -0.04 0.93 0.32 2dvuB1 LEU 84 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 2dvuB1 ALA 85 H 0.19 0.50 -0.22 -0.55 8.40 8.32 2dvuB1 ALA 85 HA 0.20 0.08 0.43 -0.75 4.34 4.29 2dvuB1 ALA 85 HB3 0.14 0.03 0.13 -0.04 1.41 1.67 2dvuB1 GLU 86 H 0.01 0.42 -0.26 -0.55 8.60 8.22 2dvuB1 GLU 86 HA -0.00 0.03 0.42 -0.75 4.29 3.99 2dvuB1 GLU 86 HB2 -0.03 0.19 0.25 -0.04 2.09 2.46 2dvuB1 GLU 86 HB3 -0.02 -0.09 -0.01 -0.04 1.99 1.83 2dvuB1 GLU 86 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.30 2dvuB1 GLU 86 HG3 0.01 0.20 0.06 -0.04 2.34 2.56 2dvuB1 GLU 87 H -0.11 0.53 -0.08 -0.55 8.60 8.39 2dvuB1 GLU 87 HA -0.09 -0.02 0.44 -0.75 4.29 3.87 2dvuB1 GLU 87 HB2 -0.33 0.13 0.10 -0.04 2.09 1.94 2dvuB1 GLU 87 HB3 -0.32 -0.07 -0.03 -0.04 1.99 1.52 2dvuB1 GLU 87 HG2 -0.19 0.19 0.03 -0.04 2.34 2.33 2dvuB1 GLU 87 HG3 -0.33 -0.03 -0.03 -0.04 2.34 1.90 2dvuB1 CYS 88 H -0.10 0.57 -0.17 -0.55 8.50 8.26 2dvuB1 CYS 88 HA 0.08 -0.00 0.33 -0.75 4.58 4.24 2dvuB1 CYS 88 HB2 -0.01 0.09 0.08 -0.04 2.97 3.09 2dvuB1 CYS 88 HB3 0.00 0.11 -0.08 -0.04 2.97 2.96 2dvuB1 ALA 89 H 0.01 0.46 -0.28 -0.55 8.40 8.03 2dvuB1 ALA 89 HA 0.02 0.04 0.40 -0.75 4.34 4.05 2dvuB1 ALA 89 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 2dvuB1 LYS 90 H 0.02 0.31 -0.56 -0.55 8.42 7.63 2dvuB1 LYS 90 HA 0.01 0.01 0.52 -0.75 4.32 4.11 2dvuB1 LYS 90 HB2 0.03 0.23 0.12 -0.04 1.87 2.21 2dvuB1 LYS 90 HB3 0.02 -0.12 0.09 -0.04 1.79 1.74 2dvuB1 LYS 90 HG2 -0.00 -0.08 0.05 -0.04 1.46 1.38 2dvuB1 LYS 90 HG3 -0.01 0.28 0.08 -0.04 1.46 1.77 2dvuB1 LYS 90 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.66 2dvuB1 LYS 90 HD3 -0.01 -0.09 0.04 -0.04 1.68 1.57 2dvuB1 LYS 90 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.89 2dvuB1 LYS 90 HE3 -0.03 0.08 -0.10 -0.04 2.99 2.90 2dvuB1 ARG 91 H 0.08 0.45 -0.38 -0.55 8.46 8.06 2dvuB1 ARG 91 HA -0.01 0.08 0.65 -0.75 4.34 4.30 2dvuB1 ARG 91 HB2 0.12 -0.02 -0.20 -0.04 1.90 1.76 2dvuB1 ARG 91 HB3 0.00 -0.04 0.23 -0.04 1.80 1.95 2dvuB1 ARG 91 HG2 -0.16 -0.02 0.06 -0.04 1.67 1.51 2dvuB1 ARG 91 HG3 -0.15 -0.09 0.09 -0.04 1.67 1.48 2dvuB1 ARG 91 HD2 -0.02 0.16 0.25 -0.04 3.22 3.56 2dvuB1 ARG 91 HD3 0.00 -0.02 0.05 -0.04 3.22 3.22 2dvuB1 PRO 92 HA -0.00 0.24 0.52 -0.51 4.44 4.68 2dvuB1 PRO 92 HB2 -0.01 0.00 0.06 -0.04 2.28 2.29 2dvuB1 PRO 92 HB3 0.00 0.05 0.12 -0.04 2.02 2.16 2dvuB1 PRO 92 HG2 -0.02 -0.05 0.00 -0.04 2.03 1.91 2dvuB1 PRO 92 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 2dvuB1 PRO 92 HD2 -0.01 0.05 -0.03 -0.04 3.68 3.64 2dvuB1 PRO 92 HD3 0.01 0.39 -0.17 -0.04 3.65 3.84 2dvuB1 ASP 93 H -0.07 0.04 -0.43 -0.55 8.40 7.38 2dvuB1 ASP 93 HA -0.07 0.17 0.65 -0.75 4.63 4.63 2dvuB1 ASP 93 HB2 -0.07 -0.00 0.10 -0.04 2.71 2.70 2dvuB1 ASP 93 HB3 -0.05 -0.03 0.04 -0.04 2.70 2.62 2dvuB1 ARG 94 H -0.21 0.35 -0.08 -0.55 8.46 7.98 2dvuB1 ARG 94 HA -0.25 0.37 1.08 -0.75 4.34 4.78 2dvuB1 ARG 94 HB2 -0.85 0.01 0.09 -0.04 1.90 1.11 2dvuB1 ARG 94 HB3 -0.63 -0.01 0.11 -0.04 1.80 1.24 2dvuB1 ARG 94 HG2 -0.23 -0.17 -0.25 -0.04 1.67 0.98 2dvuB1 ARG 94 HG3 -0.28 -0.08 -0.02 -0.04 1.67 1.25 2dvuB1 ARG 94 HD2 -0.18 0.34 -0.02 -0.04 3.22 3.32 2dvuB1 ARG 94 HD3 -0.14 -0.14 -0.06 -0.04 3.22 2.83 2dvuB1 PHE 95 H -0.14 0.35 0.25 -0.55 8.34 8.25 2dvuB1 PHE 95 HA -0.13 0.28 1.27 -0.75 4.62 5.28 2dvuB1 PHE 95 HB2 -0.11 0.02 0.11 -0.04 3.15 3.14 2dvuB1 PHE 95 HB3 -0.15 0.01 0.03 -0.04 3.06 2.91 2dvuB1 PHE 95 HD2 -0.09 0.12 0.03 -0.04 7.28 7.30 2dvuB1 PHE 95 HE2 -0.07 -0.07 -0.10 -0.04 7.38 7.10 2dvuB1 PHE 95 HZ -0.06 0.01 -0.07 -0.04 7.32 7.17 2dvuB1 LEU 96 H -0.05 0.49 0.38 -0.55 8.37 8.65 2dvuB1 LEU 96 HA -0.12 0.24 0.79 -0.75 4.35 4.50 2dvuB1 LEU 96 HB2 -0.28 -0.08 -0.07 -0.04 1.64 1.17 2dvuB1 LEU 96 HB3 -0.28 -0.01 0.09 -0.04 1.64 1.40 2dvuB1 LEU 96 HG -0.11 -0.04 -0.39 -0.04 1.64 1.05 2dvuB1 LEU 96 HD13 -0.16 -0.00 -0.11 -0.04 0.93 0.61 2dvuB1 LEU 96 HD23 -0.06 0.06 0.05 -0.04 0.89 0.89 2dvuB1 ALA 97 H -0.32 0.25 0.20 -0.55 8.40 7.98 2dvuB1 ALA 97 HA -0.45 0.22 1.07 -0.75 4.34 4.42 2dvuB1 ALA 97 HB3 -1.11 0.03 -0.15 -0.04 1.41 0.14 2dvuB1 PHE 98 H -0.20 0.59 0.25 -0.55 8.34 8.44 2dvuB1 PHE 98 HA -0.03 0.18 0.55 -0.75 4.62 4.56 2dvuB1 PHE 98 HB2 -0.11 0.14 0.05 -0.04 3.15 3.20 2dvuB1 PHE 98 HB3 -0.06 -0.11 -0.22 -0.04 3.06 2.64 2dvuB1 PHE 98 HD2 -0.05 -0.03 -0.35 -0.04 7.28 6.80 2dvuB1 PHE 98 HE2 0.19 0.21 -0.13 -0.04 7.38 7.62 2dvuB1 PHE 98 HZ 0.32 -0.02 -0.16 -0.04 7.32 7.43 2dvuB1 ALA 99 H 0.31 0.71 0.45 -0.55 8.40 9.31 2dvuB1 ALA 99 HA 0.47 0.07 0.66 -0.75 4.34 4.78 2dvuB1 ALA 99 HB3 0.26 0.02 0.06 -0.04 1.41 1.70 2dvuB1 ALA 100 H 0.17 0.16 0.23 -0.55 8.40 8.41 2dvuB1 ALA 100 HA -0.02 0.24 0.81 -0.75 4.34 4.61 2dvuB1 ALA 100 HB3 0.02 -0.02 0.14 -0.04 1.41 1.52 2dvuB1 LEU 101 H -0.06 0.22 0.15 -0.55 8.37 8.13 2dvuB1 LEU 101 HA -0.03 0.29 1.01 -0.75 4.35 4.86 2dvuB1 LEU 101 HB2 -0.14 -0.03 -0.03 -0.04 1.64 1.40 2dvuB1 LEU 101 HB3 -0.13 -0.02 -0.12 -0.04 1.64 1.33 2dvuB1 LEU 101 HG -0.01 0.02 -0.54 -0.04 1.64 1.07 2dvuB1 LEU 101 HD13 0.12 0.01 -0.16 -0.04 0.93 0.86 2dvuB1 LEU 101 HD23 0.05 0.10 -0.19 -0.04 0.89 0.82 2dvuB1 PRO 102 HA -0.03 0.15 0.49 -0.51 4.44 4.55 2dvuB1 PRO 102 HB2 -0.02 -0.05 0.05 -0.04 2.28 2.23 2dvuB1 PRO 102 HB3 -0.02 0.14 -0.31 -0.04 2.02 1.79 2dvuB1 PRO 102 HG2 -0.03 -0.04 -0.08 -0.04 2.03 1.84 2dvuB1 PRO 102 HG3 -0.02 0.06 -0.01 -0.04 2.03 2.02 2dvuB1 PRO 102 HD2 -0.04 0.15 0.13 -0.04 3.68 3.88 2dvuB1 PRO 102 HD3 -0.02 0.19 0.09 -0.04 3.65 3.87 2dvuB1 LEU 103 H -0.08 0.50 -0.16 -0.55 8.37 8.09 2dvuB1 LEU 103 HA -0.11 0.08 0.19 -0.75 4.35 3.75 2dvuB1 LEU 103 HB2 -0.10 0.09 -0.02 -0.04 1.64 1.56 2dvuB1 LEU 103 HB3 -0.08 0.01 -0.00 -0.04 1.64 1.53 2dvuB1 LEU 103 HG -0.43 -0.08 -0.24 -0.04 1.64 0.86 2dvuB1 LEU 103 HD13 -0.84 0.03 -0.10 -0.04 0.93 -0.02 2dvuB1 LEU 103 HD23 -1.11 0.00 -0.10 -0.04 0.89 -0.35 2dvuB1 GLN 104 H 0.03 0.11 -0.59 -0.55 8.47 7.47 2dvuB1 GLN 104 HA 0.12 0.13 0.47 -0.75 4.36 4.32 2dvuB1 GLN 104 HB2 0.04 -0.11 0.06 -0.04 2.15 2.09 2dvuB1 GLN 104 HB3 0.06 0.18 -0.06 -0.04 2.02 2.16 2dvuB1 GLN 104 HG2 0.01 -0.10 -0.10 -0.04 2.40 2.17 2dvuB1 GLN 104 HG3 0.02 0.09 -0.10 -0.04 2.39 2.36 2dvuB1 GLN 104 HE21 0.02 0.15 0.14 -0.04 6.97 7.23 2dvuB1 GLN 104 HE22 0.03 0.35 0.02 -0.04 7.69 8.05 2dvuB1 ASP 105 H 0.00 0.40 -0.44 -0.55 8.40 7.81 2dvuB1 ASP 105 HA -0.02 0.18 0.73 -0.75 4.63 4.76 2dvuB1 ASP 105 HB2 -0.01 -0.02 -0.05 -0.04 2.71 2.59 2dvuB1 ASP 105 HB3 -0.02 0.06 0.21 -0.04 2.70 2.90 2dvuB1 PRO 106 HA -0.09 0.08 0.36 -0.51 4.44 4.27 2dvuB1 PRO 106 HB2 -0.11 -0.06 0.11 -0.04 2.28 2.18 2dvuB1 PRO 106 HB3 -0.16 0.16 0.08 -0.04 2.02 2.05 2dvuB1 PRO 106 HG2 -0.37 0.03 -0.02 -0.04 2.03 1.63 2dvuB1 PRO 106 HG3 -0.55 0.12 -0.06 -0.04 2.03 1.49 2dvuB1 PRO 106 HD2 -0.10 0.05 0.10 -0.04 3.68 3.69 2dvuB1 PRO 106 HD3 -0.08 0.28 -0.31 -0.04 3.65 3.50 2dvuB1 ASP 107 H -0.04 0.14 -0.12 -0.55 8.40 7.83 2dvuB1 ASP 107 HA 0.01 0.11 0.39 -0.75 4.63 4.38 2dvuB1 ASP 107 HB2 -0.01 -0.05 0.06 -0.04 2.71 2.67 2dvuB1 ASP 107 HB3 -0.00 0.05 -0.02 -0.04 2.70 2.69 2dvuB1 ALA 108 H -0.02 0.10 -0.19 -0.55 8.40 7.74 2dvuB1 ALA 108 HA -0.01 0.05 0.43 -0.75 4.34 4.06 2dvuB1 ALA 108 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2dvuB1 ALA 109 H -0.04 0.61 -0.16 -0.55 8.40 8.26 2dvuB1 ALA 109 HA -0.04 -0.02 0.34 -0.75 4.34 3.87 2dvuB1 ALA 109 HB3 -0.23 0.05 -0.24 -0.04 1.41 0.94 2dvuB1 THR 110 H 0.05 0.52 -0.17 -0.55 8.28 8.13 2dvuB1 THR 110 HA 0.26 0.06 0.39 -0.75 4.39 4.34 2dvuB1 THR 110 HB 0.06 0.10 0.14 -0.04 4.32 4.59 2dvuB1 THR 110 HG23 0.03 -0.00 -0.09 -0.04 1.22 1.12 2dvuB1 GLU 111 H 0.03 0.48 -0.15 -0.55 8.60 8.41 2dvuB1 GLU 111 HA 0.01 0.04 0.43 -0.75 4.29 4.02 2dvuB1 GLU 111 HB2 0.00 0.09 0.21 -0.04 2.09 2.35 2dvuB1 GLU 111 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.92 2dvuB1 GLU 111 HG2 0.00 -0.02 0.02 -0.04 2.34 2.31 2dvuB1 GLU 111 HG3 0.01 0.17 0.07 -0.04 2.34 2.55 2dvuB1 GLU 112 H 0.01 0.62 -0.07 -0.55 8.60 8.61 2dvuB1 GLU 112 HA -0.02 -0.01 0.45 -0.75 4.29 3.96 2dvuB1 GLU 112 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.15 2dvuB1 GLU 112 HB3 0.00 0.07 0.15 -0.04 1.99 2.18 2dvuB1 GLU 112 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.30 2dvuB1 GLU 112 HG3 -0.00 0.04 -0.11 -0.04 2.34 2.22 2dvuB1 LEU 113 H 0.06 0.51 -0.27 -0.55 8.37 8.13 2dvuB1 LEU 113 HA 0.06 0.02 0.40 -0.75 4.35 4.07 2dvuB1 LEU 113 HB2 0.18 -0.01 0.03 -0.04 1.64 1.80 2dvuB1 LEU 113 HB3 0.08 0.11 0.09 -0.04 1.64 1.88 2dvuB1 LEU 113 HG 0.04 0.03 -0.26 -0.04 1.64 1.41 2dvuB1 LEU 113 HD13 0.12 -0.02 -0.10 -0.04 0.93 0.89 2dvuB1 LEU 113 HD23 -0.03 0.00 -0.12 -0.04 0.89 0.69 2dvuB1 GLN 114 H 0.02 0.45 -0.16 -0.55 8.47 8.23 2dvuB1 GLN 114 HA 0.00 0.07 0.41 -0.75 4.36 4.09 2dvuB1 GLN 114 HB2 -0.00 0.11 0.18 -0.04 2.15 2.40 2dvuB1 GLN 114 HB3 -0.00 -0.05 0.03 -0.04 2.02 1.96 2dvuB1 GLN 114 HG2 -0.00 0.00 0.03 -0.04 2.40 2.39 2dvuB1 GLN 114 HG3 0.01 0.28 0.13 -0.04 2.39 2.76 2dvuB1 GLN 114 HE21 0.00 -0.06 -0.03 -0.04 6.97 6.84 2dvuB1 GLN 114 HE22 -0.00 0.04 -0.01 -0.04 7.69 7.68 2dvuB1 ARG 115 H -0.03 0.49 -0.16 -0.55 8.46 8.20 2dvuB1 ARG 115 HA -0.05 -0.00 0.42 -0.75 4.34 3.96 2dvuB1 ARG 115 HB2 -0.04 0.02 0.11 -0.04 1.90 1.96 2dvuB1 ARG 115 HB3 -0.07 0.09 0.16 -0.04 1.80 1.94 2dvuB1 ARG 115 HG2 -0.10 0.01 -0.16 -0.04 1.67 1.37 2dvuB1 ARG 115 HG3 -0.05 -0.02 0.03 -0.04 1.67 1.58 2dvuB1 ARG 115 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.09 2dvuB1 ARG 115 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.11 2dvuB1 CYS 116 H -0.11 0.62 -0.10 -0.55 8.50 8.36 2dvuB1 CYS 116 HA -0.54 -0.03 0.39 -0.75 4.58 3.64 2dvuB1 CYS 116 HB2 -0.06 0.13 0.20 -0.04 2.97 3.20 2dvuB1 CYS 116 HB3 -0.34 -0.03 -0.01 -0.04 2.97 2.56 2dvuB1 VAL 117 H -0.02 0.61 -0.12 -0.55 8.24 8.16 2dvuB1 VAL 117 HA 0.09 0.18 0.55 -0.75 4.13 4.20 2dvuB1 VAL 117 HB 0.03 -0.06 0.14 -0.04 2.12 2.18 2dvuB1 VAL 117 HG13 0.06 0.05 -0.14 -0.04 0.97 0.90 2dvuB1 VAL 117 HG23 0.10 0.03 -0.07 -0.04 0.95 0.98 2dvuB1 ASN 118 H -0.01 0.58 0.11 -0.55 8.53 8.66 2dvuB1 ASN 118 HA 0.01 0.12 0.50 -0.75 4.76 4.63 2dvuB1 ASN 118 HB2 -0.01 0.03 0.14 -0.04 2.88 3.00 2dvuB1 ASN 118 HB3 -0.00 -0.07 0.04 -0.04 2.79 2.71 2dvuB1 ASN 118 HD21 0.00 -0.04 0.04 -0.04 7.03 6.99 2dvuB1 ASN 118 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.67 2dvuB1 ASP 119 H -0.05 0.43 0.04 -0.55 8.40 8.27 2dvuB1 ASP 119 HA -0.02 0.14 0.83 -0.75 4.63 4.83 2dvuB1 ASP 119 HB2 -0.07 0.16 0.17 -0.04 2.71 2.93 2dvuB1 ASP 119 HB3 -0.04 -0.07 0.03 -0.04 2.70 2.57 2dvuB1 LEU 120 H -0.14 0.34 0.04 -0.55 8.37 8.07 2dvuB1 LEU 120 HA -0.03 0.12 0.79 -0.75 4.35 4.47 2dvuB1 LEU 120 HB2 -0.72 0.13 0.19 -0.04 1.64 1.20 2dvuB1 LEU 120 HB3 -0.22 -0.06 0.14 -0.04 1.64 1.47 2dvuB1 LEU 120 HG -0.25 0.03 -0.12 -0.04 1.64 1.26 2dvuB1 LEU 120 HD13 -0.44 -0.02 -0.07 -0.04 0.93 0.35 2dvuB1 LEU 120 HD23 -0.07 0.00 -0.13 -0.04 0.89 0.65 2dvuB1 GLY 121 H 0.01 0.17 -0.30 -0.55 8.43 7.77 2dvuB1 GLY 121 HA2 0.08 0.19 0.35 -0.51 4.01 4.12 2dvuB1 GLY 121 HA3 0.10 -0.03 0.40 -0.51 4.01 3.97 2dvuB1 PHE 122 H 0.24 0.50 -0.08 -0.55 8.34 8.45 2dvuB1 PHE 122 HA 0.00 -0.03 0.47 -0.75 4.62 4.31 2dvuB1 PHE 122 HB2 0.05 -0.09 -0.28 -0.04 3.15 2.79 2dvuB1 PHE 122 HB3 0.08 0.03 -0.05 -0.04 3.06 3.08 2dvuB1 PHE 122 HD2 0.03 0.03 -0.30 -0.04 7.28 7.00 2dvuB1 PHE 122 HE2 0.02 -0.05 -0.04 -0.04 7.38 7.27 2dvuB1 PHE 122 HZ 0.01 0.09 0.05 -0.04 7.32 7.43 2dvuB1 VAL 123 H 0.01 0.41 0.33 -0.55 8.24 8.43 2dvuB1 VAL 123 HA 0.17 0.29 0.87 -0.75 4.13 4.71 2dvuB1 VAL 123 HB 0.29 0.04 0.20 -0.04 2.12 2.61 2dvuB1 VAL 123 HG13 0.01 0.02 0.02 -0.04 0.97 0.98 2dvuB1 VAL 123 HG23 -0.37 -0.03 -0.07 -0.04 0.95 0.44 2dvuB1 GLY 124 H 0.31 0.19 0.01 -0.55 8.43 8.40 2dvuB1 GLY 124 HA2 0.28 0.09 0.25 -0.51 4.01 4.12 2dvuB1 GLY 124 HA3 0.56 0.13 0.52 -0.51 4.01 4.71 2dvuB1 ALA 125 H 0.03 0.64 0.34 -0.55 8.40 8.86 2dvuB1 ALA 125 HA 0.07 -0.02 0.99 -0.75 4.34 4.62 2dvuB1 ALA 125 HB3 -0.05 0.01 -0.04 -0.04 1.41 1.29 2dvuB1 LEU 126 H -0.17 0.66 0.20 -0.55 8.37 8.51 2dvuB1 LEU 126 HA -0.42 0.23 0.98 -0.75 4.35 4.39 2dvuB1 LEU 126 HB2 -0.52 0.03 -0.11 -0.04 1.64 1.00 2dvuB1 LEU 126 HB3 -0.18 -0.04 0.05 -0.04 1.64 1.44 2dvuB1 LEU 126 HG -0.27 0.08 0.01 -0.04 1.64 1.42 2dvuB1 LEU 126 HD13 -0.52 -0.01 -0.10 -0.04 0.93 0.26 2dvuB1 LEU 126 HD23 -0.32 -0.01 -0.35 -0.04 0.89 0.17 2dvuB1 VAL 127 H -0.32 0.65 0.32 -0.55 8.24 8.33 2dvuB1 VAL 127 HA -0.14 0.09 0.97 -0.75 4.13 4.30 2dvuB1 VAL 127 HB -0.07 0.00 0.07 -0.04 2.12 2.08 2dvuB1 VAL 127 HG13 0.06 0.01 -0.14 -0.04 0.97 0.86 2dvuB1 VAL 127 HG23 -0.34 -0.02 -0.21 -0.04 0.95 0.34 2dvuB1 ASN 128 H -0.07 0.11 0.08 -0.55 8.53 8.11 2dvuB1 ASN 128 HA 0.03 0.17 0.47 -0.75 4.76 4.67 2dvuB1 ASN 128 HB2 -0.11 -0.02 0.22 -0.04 2.88 2.93 2dvuB1 ASN 128 HB3 -0.12 0.13 0.06 -0.04 2.79 2.82 2dvuB1 ASN 128 HD21 -0.20 0.27 -0.15 -0.04 7.03 6.91 2dvuB1 ASN 128 HD22 -0.12 0.16 0.01 -0.04 7.74 7.75 2dvuB1 GLY 129 H 0.09 0.33 -0.00 -0.55 8.43 8.31 2dvuB1 GLY 129 HA2 0.19 -0.04 0.25 -0.51 4.01 3.91 2dvuB1 GLY 129 HA3 -0.05 -0.01 0.31 -0.51 4.01 3.76 2dvuB1 PHE 130 H -0.03 0.02 0.07 -0.55 8.34 7.85 2dvuB1 PHE 130 HA -0.53 0.12 0.38 -0.75 4.62 3.83 2dvuB1 PHE 130 HB2 -0.71 -0.06 -0.15 -0.04 3.15 2.18 2dvuB1 PHE 130 HB3 -1.29 -0.08 -0.08 -0.04 3.06 1.58 2dvuB1 PHE 130 HD2 -0.16 0.06 -0.30 -0.04 7.28 6.83 2dvuB1 PHE 130 HE2 -0.00 -0.00 -0.16 -0.04 7.38 7.17 2dvuB1 PHE 130 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.21 2dvuB1 SER 131 H 0.00 0.36 0.30 -0.55 8.46 8.58 2dvuB1 SER 131 HA 0.07 0.30 0.92 -0.75 4.49 5.03 2dvuB1 SER 131 HB2 0.19 -0.02 -0.06 -0.04 3.95 4.02 2dvuB1 SER 131 HB3 0.12 0.02 -0.09 -0.04 3.93 3.94 2dvuB1 GLN 132 H 0.08 0.44 0.19 -0.55 8.47 8.64 2dvuB1 GLN 132 HA 0.09 0.16 0.79 -0.75 4.36 4.64 2dvuB1 GLN 132 HB2 0.07 0.08 -0.01 -0.04 2.15 2.24 2dvuB1 GLN 132 HB3 0.06 -0.11 -0.08 -0.04 2.02 1.85 2dvuB1 GLN 132 HG2 0.13 0.07 -0.08 -0.04 2.40 2.48 2dvuB1 GLN 132 HG3 0.26 0.02 -0.23 -0.04 2.39 2.40 2dvuB1 GLN 132 HE21 0.06 -0.09 0.01 -0.04 6.97 6.90 2dvuB1 GLN 132 HE22 0.07 0.55 0.13 -0.04 7.69 8.40 2dvuB1 GLU 133 H 0.04 0.19 0.19 -0.55 8.60 8.46 2dvuB1 GLU 133 HA 0.03 0.33 0.82 -0.75 4.29 4.72 2dvuB1 GLU 133 HB2 0.05 0.05 -0.22 -0.04 2.09 1.93 2dvuB1 GLU 133 HB3 0.03 -0.04 0.02 -0.04 1.99 1.96 2dvuB1 GLU 133 HG2 0.02 0.02 0.20 -0.04 2.34 2.53 2dvuB1 GLU 133 HG3 0.02 0.21 0.11 -0.04 2.34 2.64 2dvuB1 GLY 134 H 0.01 0.54 0.27 -0.55 8.43 8.71 2dvuB1 GLY 134 HA2 0.01 0.03 0.38 -0.51 4.01 3.91 2dvuB1 GLY 134 HA3 0.01 0.03 0.54 -0.51 4.01 4.07 2dvuB1 ASP 135 H 0.01 0.17 0.29 -0.55 8.40 8.31 2dvuB1 ASP 135 HA 0.01 0.13 0.52 -0.75 4.63 4.54 2dvuB1 ASP 135 HB2 0.00 0.05 0.14 -0.04 2.71 2.86 2dvuB1 ASP 135 HB3 0.00 0.02 0.14 -0.04 2.70 2.82 2dvuB1 GLY 136 H 0.01 0.46 -0.46 -0.55 8.43 7.91 2dvuB1 GLY 136 HA2 0.03 -0.12 0.21 -0.51 4.01 3.63 2dvuB1 GLY 136 HA3 0.03 0.13 0.21 -0.51 4.01 3.86 2dvuB1 GLN 137 H 0.00 -0.00 -0.38 -0.55 8.47 7.55 2dvuB1 GLN 137 HA -0.00 0.19 0.61 -0.75 4.36 4.41 2dvuB1 GLN 137 HB2 -0.01 -0.04 -0.01 -0.04 2.15 2.05 2dvuB1 GLN 137 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.08 2dvuB1 GLN 137 HG2 0.00 0.04 -0.13 -0.04 2.40 2.27 2dvuB1 GLN 137 HG3 -0.00 -0.02 -0.00 -0.04 2.39 2.32 2dvuB1 GLN 137 HE21 0.01 -0.05 -0.06 -0.04 6.97 6.83 2dvuB1 GLN 137 HE22 0.01 0.44 -0.01 -0.04 7.69 8.09 2dvuB1 THR 138 H -0.02 0.05 -0.26 -0.55 8.28 7.51 2dvuB1 THR 138 HA -0.08 0.27 1.01 -0.75 4.39 4.84 2dvuB1 THR 138 HB -0.02 -0.06 0.05 -0.04 4.32 4.25 2dvuB1 THR 138 HG23 -0.03 0.04 -0.13 -0.04 1.22 1.05 2dvuB1 PRO 139 HA -0.46 0.18 0.46 -0.51 4.44 4.12 2dvuB1 PRO 139 HB2 -1.32 0.00 -0.03 -0.04 2.28 0.88 2dvuB1 PRO 139 HB3 -1.76 0.00 0.04 -0.04 2.02 0.26 2dvuB1 PRO 139 HG2 -0.11 0.01 0.15 -0.04 2.03 2.04 2dvuB1 PRO 139 HG3 -0.26 0.02 0.08 -0.04 2.03 1.83 2dvuB1 PRO 139 HD2 -0.13 0.09 0.22 -0.04 3.68 3.82 2dvuB1 PRO 139 HD3 -0.25 0.12 0.08 -0.04 3.65 3.57 2dvuB1 LEU 140 H -0.08 0.63 0.31 -0.55 8.37 8.68 2dvuB1 LEU 140 HA -0.04 0.09 0.79 -0.75 4.35 4.44 2dvuB1 LEU 140 HB2 0.08 -0.11 0.19 -0.04 1.64 1.77 2dvuB1 LEU 140 HB3 0.20 0.00 0.00 -0.04 1.64 1.81 2dvuB1 LEU 140 HG 0.03 0.28 0.06 -0.04 1.64 1.97 2dvuB1 LEU 140 HD13 0.10 -0.04 -0.13 -0.04 0.93 0.83 2dvuB1 LEU 140 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.74 2dvuB1 TYR 141 H 0.03 0.19 0.15 -0.55 8.29 8.11 2dvuB1 TYR 141 HA -0.60 0.15 0.71 -0.75 4.56 4.06 2dvuB1 TYR 141 HB2 -0.15 0.01 0.08 -0.04 3.06 2.97 2dvuB1 TYR 141 HB3 -0.33 -0.03 0.04 -0.04 2.98 2.62 2dvuB1 TYR 141 HD2 -1.04 0.03 0.00 -0.04 7.15 6.10 2dvuB1 TYR 141 HE2 -0.17 0.05 -0.01 -0.04 6.85 6.68 2dvuB1 TYR 142 H 0.20 0.20 0.08 -0.55 8.29 8.22 2dvuB1 TYR 142 HA -0.24 0.16 0.49 -0.75 4.56 4.20 2dvuB1 TYR 142 HB2 0.43 0.04 0.02 -0.04 3.06 3.51 2dvuB1 TYR 142 HB3 0.26 0.05 0.09 -0.04 2.98 3.34 2dvuB1 TYR 142 HD2 -0.83 0.01 -0.15 -0.04 7.15 6.14 2dvuB1 TYR 142 HE2 -0.07 0.04 -0.17 -0.04 6.85 6.61 2dvuB1 ASP 143 H 0.24 0.03 -0.42 -0.55 8.40 7.70 2dvuB1 ASP 143 HA 0.12 0.17 0.54 -0.75 4.63 4.71 2dvuB1 ASP 143 HB2 0.03 0.07 -0.00 -0.04 2.71 2.76 2dvuB1 ASP 143 HB3 0.07 -0.02 -0.30 -0.04 2.70 2.41 2dvuB1 LEU 144 H 0.32 0.17 -0.26 -0.55 8.37 8.05 2dvuB1 LEU 144 HA 0.14 0.13 0.42 -0.75 4.35 4.29 2dvuB1 LEU 144 HB2 0.43 0.04 0.05 -0.04 1.64 2.12 2dvuB1 LEU 144 HB3 0.16 -0.06 0.06 -0.04 1.64 1.75 2dvuB1 LEU 144 HG 0.20 -0.00 0.07 -0.04 1.64 1.87 2dvuB1 LEU 144 HD13 0.17 0.00 0.06 -0.04 0.93 1.12 2dvuB1 LEU 144 HD23 0.09 0.01 0.01 -0.04 0.89 0.96 2dvuB1 PRO 145 HA 0.10 0.14 0.41 -0.51 4.44 4.59 2dvuB1 PRO 145 HB2 0.03 -0.04 0.10 -0.04 2.28 2.33 2dvuB1 PRO 145 HB3 0.04 0.06 0.09 -0.04 2.02 2.18 2dvuB1 PRO 145 HG2 0.04 0.04 0.10 -0.04 2.03 2.17 2dvuB1 PRO 145 HG3 0.05 0.13 0.13 -0.04 2.03 2.29 2dvuB1 PRO 145 HD2 0.07 0.05 0.20 -0.04 3.68 3.95 2dvuB1 PRO 145 HD3 0.08 0.18 0.25 -0.04 3.65 4.12 2dvuB1 GLN 146 H 0.00 0.12 -0.18 -0.55 8.47 7.86 2dvuB1 GLN 146 HA -0.04 0.08 0.36 -0.75 4.36 4.00 2dvuB1 GLN 146 HB2 -0.21 -0.03 0.11 -0.04 2.15 1.97 2dvuB1 GLN 146 HB3 -0.10 -0.00 0.09 -0.04 2.02 1.96 2dvuB1 GLN 146 HG2 -0.75 0.08 -0.25 -0.04 2.40 1.45 2dvuB1 GLN 146 HG3 -0.42 0.01 -0.07 -0.04 2.39 1.87 2dvuB1 GLN 146 HE21 0.04 0.00 -0.01 -0.04 6.97 6.96 2dvuB1 GLN 146 HE22 -0.05 0.03 -0.04 -0.04 7.69 7.59 2dvuB1 TYR 147 H 0.19 0.51 -0.56 -0.55 8.29 7.88 2dvuB1 TYR 147 HA 0.07 0.06 0.81 -0.75 4.56 4.74 2dvuB1 TYR 147 HB2 0.34 0.31 -0.04 -0.04 3.06 3.62 2dvuB1 TYR 147 HB3 0.12 -0.04 0.10 -0.04 2.98 3.11 2dvuB1 TYR 147 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.03 2dvuB1 TYR 147 HE2 0.01 0.04 -0.09 -0.04 6.85 6.77 2dvuB1 ARG 148 H 0.21 0.53 -0.11 -0.55 8.46 8.53 2dvuB1 ARG 148 HA 0.39 0.06 0.39 -0.75 4.34 4.43 2dvuB1 ARG 148 HB2 0.14 0.13 0.16 -0.04 1.90 2.29 2dvuB1 ARG 148 HB3 0.18 -0.03 -0.02 -0.04 1.80 1.89 2dvuB1 ARG 148 HG2 0.17 0.04 0.02 -0.04 1.67 1.86 2dvuB1 ARG 148 HG3 0.11 -0.02 0.02 -0.04 1.67 1.75 2dvuB1 ARG 148 HD2 0.24 -0.03 0.01 -0.04 3.22 3.40 2dvuB1 ARG 148 HD3 0.24 0.00 -0.07 -0.04 3.22 3.35 2dvuB1 PRO 149 HA 0.07 0.10 0.41 -0.51 4.44 4.51 2dvuB1 PRO 149 HB2 0.05 -0.01 -0.03 -0.04 2.28 2.26 2dvuB1 PRO 149 HB3 0.04 0.03 0.02 -0.04 2.02 2.08 2dvuB1 PRO 149 HG2 0.03 0.03 0.02 -0.04 2.03 2.06 2dvuB1 PRO 149 HG3 0.06 0.05 0.00 -0.04 2.03 2.10 2dvuB1 PRO 149 HD2 0.07 0.22 -0.24 -0.04 3.68 3.69 2dvuB1 PRO 149 HD3 0.09 0.17 0.06 -0.04 3.65 3.93 2dvuB1 PHE 150 H 0.16 0.17 -0.34 -0.55 8.34 7.78 2dvuB1 PHE 150 HA -0.11 0.01 0.36 -0.75 4.62 4.13 2dvuB1 PHE 150 HB2 -0.11 -0.05 0.07 -0.04 3.15 3.02 2dvuB1 PHE 150 HB3 -0.22 0.23 0.15 -0.04 3.06 3.18 2dvuB1 PHE 150 HD2 -0.84 0.02 -0.10 -0.04 7.28 6.32 2dvuB1 PHE 150 HE2 -0.88 0.03 -0.16 -0.04 7.38 6.33 2dvuB1 PHE 150 HZ -0.09 0.02 -0.14 -0.04 7.32 7.07 2dvuB1 TRP 151 H 0.04 0.55 -0.10 -0.55 7.97 7.92 2dvuB1 TRP 151 HA -0.48 0.01 0.39 -0.75 4.62 3.79 2dvuB1 TRP 151 HB2 -0.14 0.09 0.11 -0.04 3.23 3.25 2dvuB1 TRP 151 HB3 -0.29 0.01 -0.01 -0.04 3.23 2.89 2dvuB1 TRP 151 HD1 0.11 -0.02 -0.25 -0.04 7.22 7.03 2dvuB1 TRP 151 HE1 0.10 0.35 0.06 -0.04 10.20 10.66 2dvuB1 TRP 151 HE3 -0.28 -0.01 0.01 -0.04 7.59 7.27 2dvuB1 TRP 151 HZ2 -0.28 -0.10 -0.07 -0.04 7.44 6.95 2dvuB1 TRP 151 HZ3 -0.39 0.06 -0.06 -0.04 7.13 6.70 2dvuB1 TRP 151 HH2 -1.77 -0.01 -0.09 -0.04 7.19 5.28 2dvuB1 GLY 152 H -0.12 0.47 -0.29 -0.55 8.43 7.95 2dvuB1 GLY 152 HA2 -0.66 0.05 0.43 -0.51 4.01 3.33 2dvuB1 GLY 152 HA3 -0.11 0.03 0.30 -0.51 4.01 3.73 2dvuB1 GLU 153 H -0.17 0.44 -0.23 -0.55 8.60 8.09 2dvuB1 GLU 153 HA -0.06 0.03 0.51 -0.75 4.29 4.01 2dvuB1 GLU 153 HB2 -0.06 -0.02 0.09 -0.04 2.09 2.06 2dvuB1 GLU 153 HB3 -0.19 0.12 0.13 -0.04 1.99 2.01 2dvuB1 GLU 153 HG2 -0.03 -0.03 -0.01 -0.04 2.34 2.23 2dvuB1 GLU 153 HG3 -0.07 0.02 -0.10 -0.04 2.34 2.15 2dvuB1 VAL 154 H -0.36 0.41 -0.12 -0.55 8.24 7.62 2dvuB1 VAL 154 HA -0.15 0.03 0.38 -0.75 4.13 3.63 2dvuB1 VAL 154 HB -0.07 0.09 0.15 -0.04 2.12 2.25 2dvuB1 VAL 154 HG13 0.13 0.00 -0.13 -0.04 0.97 0.93 2dvuB1 VAL 154 HG23 -0.92 0.03 -0.05 -0.04 0.95 -0.03 2dvuB1 GLU 155 H -0.08 0.48 -0.20 -0.55 8.60 8.25 2dvuB1 GLU 155 HA 0.04 0.09 0.33 -0.75 4.29 3.99 2dvuB1 GLU 155 HB2 0.03 -0.01 0.05 -0.04 2.09 2.11 2dvuB1 GLU 155 HB3 -0.01 0.10 0.10 -0.04 1.99 2.14 2dvuB1 GLU 155 HG2 0.07 0.05 -0.22 -0.04 2.34 2.21 2dvuB1 GLU 155 HG3 0.08 -0.02 -0.14 -0.04 2.34 2.23 2dvuB1 LYS 156 H -0.03 0.31 -0.28 -0.55 8.42 7.87 2dvuB1 LYS 156 HA 0.02 0.03 0.42 -0.75 4.32 4.03 2dvuB1 LEU 157 H -0.02 0.56 -0.13 -0.55 8.37 8.24 2dvuB1 LEU 157 HA 0.02 -0.02 0.40 -0.75 4.35 3.99 2dvuB1 LEU 157 HB2 0.00 0.07 0.04 -0.04 1.64 1.72 2dvuB1 LEU 157 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.59 2dvuB1 LEU 157 HG -0.02 0.09 0.06 -0.04 1.64 1.73 2dvuB1 LEU 157 HD13 -0.01 -0.04 -0.16 -0.04 0.93 0.68 2dvuB1 LEU 157 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 2dvuB1 ASP 158 H 0.02 0.08 -0.73 -0.55 8.40 7.22 2dvuB1 ASP 158 HA 0.04 -0.01 0.28 -0.75 4.63 4.19 2dvuB1 ASP 158 HB2 0.03 0.07 -0.11 -0.04 2.71 2.66 2dvuB1 ASP 158 HB3 0.03 0.09 -0.04 -0.04 2.70 2.74 2dvuB1 VAL 159 H 0.06 0.26 0.01 -0.55 8.24 8.02 2dvuB1 VAL 159 HA 0.08 0.30 0.83 -0.75 4.13 4.58 2dvuB1 VAL 159 HB 0.20 0.06 -0.20 -0.04 2.12 2.13 2dvuB1 VAL 159 HG13 0.11 0.05 -0.28 -0.04 0.97 0.81 2dvuB1 VAL 159 HG23 0.10 -0.06 -0.15 -0.04 0.95 0.80 2dvuB1 PRO 160 HA 0.09 0.20 0.61 -0.51 4.44 4.83 2dvuB1 PRO 160 HB2 0.21 -0.10 -0.06 -0.04 2.28 2.29 2dvuB1 PRO 160 HB3 -0.05 0.01 -0.05 -0.04 2.02 1.89 2dvuB1 PRO 160 HG2 -0.72 -0.00 -0.04 -0.04 2.03 1.22 2dvuB1 PRO 160 HG3 -0.24 0.09 -0.01 -0.04 2.03 1.83 2dvuB1 PRO 160 HD2 0.29 0.31 0.35 -0.04 3.68 4.58 2dvuB1 PRO 160 HD3 0.01 0.27 0.25 -0.04 3.65 4.14 2dvuB1 PHE 161 H 0.22 0.68 0.39 -0.55 8.34 9.07 2dvuB1 PHE 161 HA 0.05 0.11 0.93 -0.75 4.62 4.95 2dvuB1 PHE 161 HB2 0.24 0.06 -0.01 -0.04 3.15 3.39 2dvuB1 PHE 161 HB3 0.27 -0.01 0.18 -0.04 3.06 3.46 2dvuB1 PHE 161 HD2 0.11 -0.01 -0.26 -0.04 7.28 7.08 2dvuB1 PHE 161 HE2 -0.00 -0.05 -0.13 -0.04 7.38 7.15 2dvuB1 PHE 161 HZ -0.25 -0.04 -0.10 -0.04 7.32 6.88 2dvuB1 TYR 162 H -0.35 0.86 0.34 -0.55 8.29 8.59 2dvuB1 TYR 162 HA -0.03 0.12 0.83 -0.75 4.56 4.73 2dvuB1 TYR 162 HB2 -0.68 0.10 0.06 -0.04 3.06 2.50 2dvuB1 TYR 162 HB3 -0.44 -0.15 0.26 -0.04 2.98 2.62 2dvuB1 TYR 162 HD2 -0.02 0.04 -0.38 -0.04 7.15 6.76 2dvuB1 TYR 162 HE2 0.09 -0.08 -0.23 -0.04 6.85 6.59 2dvuB1 LEU 163 H 0.16 0.57 0.31 -0.55 8.37 8.87 2dvuB1 LEU 163 HA 0.29 0.08 0.77 -0.75 4.35 4.74 2dvuB1 LEU 163 HB2 0.40 -0.00 0.08 -0.04 1.64 2.07 2dvuB1 LEU 163 HB3 0.22 0.04 0.25 -0.04 1.64 2.11 2dvuB1 LEU 163 HG 0.12 0.00 -0.08 -0.04 1.64 1.64 2dvuB1 LEU 163 HD13 0.06 -0.01 0.01 -0.04 0.93 0.95 2dvuB1 LEU 163 HD23 0.09 -0.02 -0.07 -0.04 0.89 0.84 2dvuB1 HIS 164 H 0.19 0.58 0.32 -0.55 8.41 8.95 2dvuB1 HIS 164 HA 0.16 0.02 0.59 -0.75 4.63 4.64 2dvuB1 HIS 164 HB2 -0.06 -0.02 -0.10 -0.04 3.26 3.04 2dvuB1 HIS 164 HB3 -0.10 -0.00 -0.23 -0.04 3.20 2.83 2dvuB1 HIS 164 HD2 -0.06 -0.07 -0.08 -0.04 6.97 6.72 2dvuB1 HIS 164 HE1 -0.50 -0.07 -0.10 -0.04 7.75 7.03 2dvuB1 PRO 165 HA -0.25 0.14 0.52 -0.51 4.44 4.35 2dvuB1 PRO 165 HB2 -1.44 -0.04 -0.13 -0.04 2.28 0.63 2dvuB1 PRO 165 HB3 -0.46 0.12 0.07 -0.04 2.02 1.71 2dvuB1 PRO 165 HG2 -0.41 -0.01 -0.09 -0.04 2.03 1.48 2dvuB1 PRO 165 HG3 -0.16 0.09 -0.07 -0.04 2.03 1.85 2dvuB1 PRO 165 HD2 -1.67 0.07 0.09 -0.04 3.68 2.13 2dvuB1 PRO 165 HD3 -0.38 0.08 0.17 -0.04 3.65 3.48 2dvuB1 ARG 166 H -0.34 0.43 0.17 -0.55 8.46 8.17 2dvuB1 ARG 166 HA -0.40 0.02 0.36 -0.75 4.34 3.56 2dvuB1 ARG 166 HB2 -0.23 -0.07 0.08 -0.04 1.90 1.64 2dvuB1 ARG 166 HB3 -0.27 0.19 -0.20 -0.04 1.80 1.48 2dvuB1 ARG 166 HG2 -0.38 -0.15 -0.21 -0.04 1.67 0.89 2dvuB1 ARG 166 HG3 -0.36 0.04 -0.46 -0.04 1.67 0.85 2dvuB1 ARG 166 HD2 -0.60 0.36 -0.00 -0.04 3.22 2.94 2dvuB1 ARG 166 HD3 -2.18 -0.17 -0.09 -0.04 3.22 0.74 2dvuB1 ASN 167 H 0.18 0.12 0.07 -0.55 8.53 8.35 2dvuB1 ASN 167 HA 0.27 0.06 0.58 -0.75 4.76 4.91 2dvuB1 ASN 167 HB2 0.19 -0.01 0.09 -0.04 2.88 3.12 2dvuB1 ASN 167 HB3 0.12 0.20 0.03 -0.04 2.79 3.09 2dvuB1 ASN 167 HD21 0.10 -0.01 0.01 -0.04 7.03 7.08 2dvuB1 ASN 167 HD22 0.24 0.08 0.01 -0.04 7.74 8.03 2dvuB1 PRO 168 HA 0.50 0.08 0.47 -0.51 4.44 4.98 2dvuB1 PRO 168 HB2 0.18 0.11 -0.04 -0.04 2.28 2.49 2dvuB1 PRO 168 HB3 0.26 0.01 0.10 -0.04 2.02 2.34 2dvuB1 PRO 168 HG2 0.20 0.00 -0.09 -0.04 2.03 2.10 2dvuB1 PRO 168 HG3 0.32 0.04 0.07 -0.04 2.03 2.42 2dvuB1 PRO 168 HD2 0.12 -0.04 0.21 -0.04 3.68 3.92 2dvuB1 PRO 168 HD3 0.20 0.18 0.16 -0.04 3.65 4.15 2dvuB1 LEU 169 H 0.14 0.08 0.08 -0.55 8.37 8.12 2dvuB1 LEU 169 HA 0.13 0.18 0.41 -0.75 4.35 4.31 2dvuB1 LEU 169 HB2 -0.01 -0.09 0.03 -0.04 1.64 1.53 2dvuB1 LEU 169 HB3 0.04 0.01 0.06 -0.04 1.64 1.70 2dvuB1 LEU 169 HG -0.03 -0.04 -0.01 -0.04 1.64 1.52 2dvuB1 LEU 169 HD13 -0.06 0.02 -0.19 -0.04 0.93 0.66 2dvuB1 LEU 169 HD23 0.22 0.03 -0.07 -0.04 0.89 1.03 2dvuB1 PRO 170 HA 0.04 0.09 0.33 -0.51 4.44 4.39 2dvuB1 PRO 170 HB2 0.01 -0.01 0.07 -0.04 2.28 2.31 2dvuB1 PRO 170 HB3 0.01 0.04 0.05 -0.04 2.02 2.07 2dvuB1 PRO 170 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 2dvuB1 PRO 170 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 2dvuB1 PRO 170 HD2 0.03 0.10 0.18 -0.04 3.68 3.95 2dvuB1 PRO 170 HD3 0.05 0.20 0.20 -0.04 3.65 4.07 2dvuB1 GLN 171 H 0.01 0.17 -0.17 -0.55 8.47 7.93 2dvuB1 GLN 171 HA 0.00 0.07 0.40 -0.75 4.36 4.07 2dvuB1 GLN 171 HB2 -0.01 0.03 0.08 -0.04 2.15 2.22 2dvuB1 GLN 171 HB3 -0.00 0.00 0.09 -0.04 2.02 2.07 2dvuB1 GLN 171 HG2 -0.01 -0.04 -0.10 -0.04 2.40 2.21 2dvuB1 GLN 171 HG3 -0.02 0.08 -0.01 -0.04 2.39 2.40 2dvuB1 GLN 171 HE21 -0.00 -0.02 0.06 -0.04 6.97 6.96 2dvuB1 GLN 171 HE22 -0.02 0.17 0.10 -0.04 7.69 7.91 2dvuB1 ASP 172 H 0.03 0.42 -0.65 -0.55 8.40 7.65 2dvuB1 ASP 172 HA 0.01 0.15 0.80 -0.75 4.63 4.83 2dvuB1 ASP 172 HB2 0.04 0.01 0.07 -0.04 2.71 2.79 2dvuB1 ASP 172 HB3 0.02 -0.00 0.18 -0.04 2.70 2.86 2dvuB1 SER 173 H 0.04 0.44 -0.30 -0.55 8.46 8.09 2dvuB1 SER 173 HA 0.15 0.18 0.89 -0.75 4.49 4.96 2dvuB1 SER 173 HB2 0.10 0.06 -0.01 -0.04 3.95 4.06 2dvuB1 SER 173 HB3 0.28 -0.10 0.08 -0.04 3.93 4.15 2dvuB1 ARG 174 H -0.01 0.21 -0.05 -0.55 8.46 8.06 2dvuB1 ARG 174 HA -0.01 0.06 0.34 -0.75 4.34 3.97 2dvuB1 ARG 174 HB2 -0.04 0.02 0.07 -0.04 1.90 1.91 2dvuB1 ARG 174 HB3 -0.03 0.03 0.01 -0.04 1.80 1.77 2dvuB1 ARG 174 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.65 2dvuB1 ARG 174 HG3 -0.01 0.10 0.07 -0.04 1.67 1.79 2dvuB1 ARG 174 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.17 2dvuB1 ARG 174 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.19 2dvuB1 ILE 175 H -0.17 0.10 -0.38 -0.55 8.25 7.25 2dvuB1 ILE 175 HA -0.16 0.08 0.36 -0.75 4.18 3.72 2dvuB1 ILE 175 HB -0.24 -0.02 0.03 -0.04 1.89 1.63 2dvuB1 ILE 175 HG12 -0.31 0.03 -0.02 -0.04 1.49 1.15 2dvuB1 ILE 175 HG13 -0.18 0.00 0.07 -0.04 1.21 1.06 2dvuB1 ILE 175 HG23 -0.97 0.00 -0.17 -0.04 0.93 -0.25 2dvuB1 ILE 175 HD13 -0.17 -0.00 -0.02 -0.04 0.88 0.64 2dvuB1 TYR 176 H -0.15 0.50 -0.38 -0.55 8.29 7.71 2dvuB1 TYR 176 HA -0.05 0.18 0.69 -0.75 4.56 4.63 2dvuB1 TYR 176 HB2 -0.04 0.08 -0.01 -0.04 3.06 3.05 2dvuB1 TYR 176 HB3 -0.07 -0.01 0.06 -0.04 2.98 2.91 2dvuB1 TYR 176 HD2 0.00 0.05 -0.03 -0.04 7.15 7.14 2dvuB1 TYR 176 HE2 0.13 0.04 -0.02 -0.04 6.85 6.96 2dvuB1 ASP 177 H -0.00 0.55 -0.33 -0.55 8.40 8.07 2dvuB1 ASP 177 HA -0.03 -0.07 0.39 -0.75 4.63 4.17 2dvuB1 ASP 177 HB2 -0.01 -0.01 0.18 -0.04 2.71 2.83 2dvuB1 ASP 177 HB3 -0.00 0.06 0.12 -0.04 2.70 2.84 2dvuB1 GLY 178 H -0.13 0.09 0.19 -0.55 8.43 8.04 2dvuB1 GLY 178 HA2 -0.20 -0.04 0.37 -0.51 4.01 3.63 2dvuB1 GLY 178 HA3 -0.13 0.15 0.62 -0.51 4.01 4.15 2dvuB1 HIS 179 H -0.20 0.58 -0.31 -0.55 8.41 7.94 2dvuB1 HIS 179 HA -1.71 0.13 0.82 -0.75 4.63 3.13 2dvuB1 HIS 179 HB2 -0.13 0.09 0.04 -0.04 3.26 3.22 2dvuB1 HIS 179 HB3 -0.25 -0.11 0.12 -0.04 3.20 2.92 2dvuB1 HIS 179 HD2 -0.02 0.26 -0.31 -0.04 6.97 6.85 2dvuB1 HIS 179 HE1 0.23 -0.04 -0.02 -0.04 7.75 7.87 2dvuB1 PRO 180 HA -0.29 0.08 0.47 -0.51 4.44 4.19 2dvuB1 PRO 180 HB2 -0.20 0.07 0.02 -0.04 2.28 2.13 2dvuB1 PRO 180 HB3 -0.26 0.02 0.11 -0.04 2.02 1.84 2dvuB1 PRO 180 HG2 -0.49 0.03 0.02 -0.04 2.03 1.54 2dvuB1 PRO 180 HG3 -0.34 0.05 0.02 -0.04 2.03 1.73 2dvuB1 PRO 180 HD2 -1.96 0.25 -0.08 -0.04 3.68 1.85 2dvuB1 PRO 180 HD3 -0.63 0.03 -0.09 -0.04 3.65 2.93 2dvuB1 TRP 181 H -1.26 0.11 -0.40 -0.55 7.97 5.88 2dvuB1 TRP 181 HA -0.04 0.13 0.45 -0.75 4.62 4.40 2dvuB1 TRP 181 HB2 -0.01 0.03 0.07 -0.04 3.23 3.28 2dvuB1 TRP 181 HB3 -0.02 -0.01 0.07 -0.04 3.23 3.23 2dvuB1 TRP 181 HD1 0.08 0.05 -0.22 -0.04 7.22 7.09 2dvuB1 TRP 181 HE1 0.50 0.05 0.00 -0.04 10.20 10.71 2dvuB1 TRP 181 HE3 -0.03 -0.01 -0.00 -0.04 7.59 7.50 2dvuB1 TRP 181 HZ2 -0.36 0.06 0.11 -0.04 7.44 7.21 2dvuB1 TRP 181 HZ3 -0.06 -0.03 0.01 -0.04 7.13 7.02 2dvuB1 TRP 181 HH2 -0.13 -0.00 0.07 -0.04 7.19 7.08 2dvuB1 LEU 182 H -0.21 0.49 -0.40 -0.55 8.37 7.70 2dvuB1 LEU 182 HA 0.11 0.14 0.75 -0.75 4.35 4.60 2dvuB1 LEU 182 HB2 0.07 0.19 0.10 -0.04 1.64 1.95 2dvuB1 LEU 182 HB3 0.13 -0.09 0.07 -0.04 1.64 1.71 2dvuB1 LEU 182 HG 0.32 -0.06 -0.07 -0.04 1.64 1.78 2dvuB1 LEU 182 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 2dvuB1 LEU 182 HD23 0.18 0.02 -0.09 -0.04 0.89 0.96 2dvuB1 LEU 183 H -0.20 0.30 -0.14 -0.55 8.37 7.79 2dvuB1 LEU 183 HA -0.46 -0.01 0.61 -0.75 4.35 3.75 2dvuB1 LEU 183 HB2 -0.19 0.21 0.14 -0.04 1.64 1.76 2dvuB1 LEU 183 HB3 -0.18 -0.08 0.15 -0.04 1.64 1.48 2dvuB1 LEU 183 HG -0.23 0.01 0.06 -0.04 1.64 1.45 2dvuB1 LEU 183 HD13 -0.11 0.00 0.03 -0.04 0.93 0.82 2dvuB1 LEU 183 HD23 -0.31 -0.00 0.02 -0.04 0.89 0.56 2dvuB1 GLY 184 H -0.35 0.08 0.13 -0.55 8.43 7.74 2dvuB1 GLY 184 HA2 -1.84 0.04 0.27 -0.51 4.01 1.97 2dvuB1 GLY 184 HA3 -0.59 0.22 0.40 -0.51 4.01 3.53 2dvuB1 PRO 185 HA -0.28 0.01 0.34 -0.51 4.44 4.00 2dvuB1 PRO 185 HB2 -0.14 0.08 0.01 -0.04 2.28 2.18 2dvuB1 PRO 185 HB3 -0.18 0.00 0.09 -0.04 2.02 1.89 2dvuB1 PRO 185 HG2 -0.15 0.06 0.07 -0.04 2.03 1.97 2dvuB1 PRO 185 HG3 -0.14 0.09 0.09 -0.04 2.03 2.03 2dvuB1 PRO 185 HD2 -0.35 0.19 0.23 -0.04 3.68 3.72 2dvuB1 PRO 185 HD3 -0.66 0.11 0.16 -0.04 3.65 3.22 2dvuB1 THR 186 H -0.17 0.23 -0.37 -0.55 8.28 7.42 2dvuB1 THR 186 HA 0.00 0.03 0.38 -0.75 4.39 4.05 2dvuB1 THR 186 HB 0.03 0.05 0.00 -0.04 4.32 4.36 2dvuB1 THR 186 HG23 0.14 -0.01 -0.02 -0.04 1.22 1.28 2dvuB1 TRP 187 H -0.03 0.15 -0.31 -0.55 7.97 7.23 2dvuB1 TRP 187 HA -0.04 0.11 0.52 -0.75 4.62 4.45 2dvuB1 TRP 187 HB2 -0.00 0.12 -0.22 -0.04 3.23 3.09 2dvuB1 TRP 187 HB3 -0.02 0.10 0.05 -0.04 3.23 3.32 2dvuB1 TRP 187 HD1 0.24 -0.01 -0.25 -0.04 7.22 7.17 2dvuB1 TRP 187 HE1 0.09 -0.02 -0.06 -0.04 10.20 10.18 2dvuB1 TRP 187 HE3 -0.01 0.15 0.09 -0.04 7.59 7.79 2dvuB1 TRP 187 HZ2 0.02 -0.01 -0.03 -0.04 7.44 7.38 2dvuB1 TRP 187 HZ3 -0.03 -0.01 0.01 -0.04 7.13 7.06 2dvuB1 TRP 187 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 2dvuB1 ALA 188 H -0.07 0.65 0.23 -0.55 8.40 8.68 2dvuB1 ALA 188 HA 0.13 0.01 0.38 -0.75 4.34 4.11 2dvuB1 ALA 188 HB3 -0.41 -0.03 0.19 -0.04 1.41 1.11 2dvuB1 PHE 189 H -0.09 0.60 -0.25 -0.55 8.34 8.04 2dvuB1 PHE 189 HA -0.12 0.07 0.30 -0.75 4.62 4.12 2dvuB1 PHE 189 HB2 -0.28 0.12 -0.21 -0.04 3.15 2.75 2dvuB1 PHE 189 HB3 -0.32 0.01 -0.21 -0.04 3.06 2.50 2dvuB1 PHE 189 HD2 -0.26 0.05 -0.27 -0.04 7.28 6.75 2dvuB1 PHE 189 HE2 -0.31 -0.00 -0.15 -0.04 7.38 6.88 2dvuB1 PHE 189 HZ -0.62 0.07 -0.11 -0.04 7.32 6.62 2dvuB1 ALA 190 H -0.19 0.32 -0.23 -0.55 8.40 7.74 2dvuB1 ALA 190 HA -0.13 0.01 0.44 -0.75 4.34 3.90 2dvuB1 ALA 190 HB3 -0.46 0.07 0.03 -0.04 1.41 1.01 2dvuB1 GLN 191 H -0.32 0.39 -0.07 -0.55 8.47 7.93 2dvuB1 GLN 191 HA -0.09 0.05 0.41 -0.75 4.36 3.98 2dvuB1 GLN 191 HB2 0.13 0.00 0.06 -0.04 2.15 2.31 2dvuB1 GLN 191 HB3 0.11 0.06 0.14 -0.04 2.02 2.29 2dvuB1 GLN 191 HG2 0.26 -0.02 -0.03 -0.04 2.40 2.57 2dvuB1 GLN 191 HG3 0.14 0.03 -0.36 -0.04 2.39 2.17 2dvuB1 GLN 191 HE21 0.05 -0.00 -0.03 -0.04 6.97 6.94 2dvuB1 GLN 191 HE22 0.08 0.01 -0.06 -0.04 7.69 7.68 2dvuB1 GLU 192 H 0.08 0.58 -0.07 -0.55 8.60 8.64 2dvuB1 GLU 192 HA 0.17 -0.03 0.37 -0.75 4.29 4.05 2dvuB1 GLU 192 HB2 0.20 -0.02 0.15 -0.04 2.09 2.38 2dvuB1 GLU 192 HB3 0.11 0.12 0.19 -0.04 1.99 2.37 2dvuB1 GLU 192 HG2 0.19 0.20 -0.11 -0.04 2.34 2.57 2dvuB1 GLU 192 HG3 0.22 -0.05 -0.23 -0.04 2.34 2.24 2dvuB1 THR 193 H 0.04 0.50 -0.21 -0.55 8.28 8.06 2dvuB1 THR 193 HA 0.17 -0.00 0.46 -0.75 4.39 4.26 2dvuB1 THR 193 HB 0.02 0.05 0.08 -0.04 4.32 4.43 2dvuB1 THR 193 HG23 0.09 -0.02 -0.13 -0.04 1.22 1.12 2dvuB1 ALA 194 H -0.00 0.82 0.04 -0.55 8.40 8.71 2dvuB1 ALA 194 HA 0.00 0.03 0.43 -0.75 4.34 4.04 2dvuB1 ALA 194 HB3 -0.07 0.04 0.12 -0.04 1.41 1.46 2dvuB1 VAL 195 H 0.03 0.63 -0.10 -0.55 8.24 8.25 2dvuB1 VAL 195 HA -0.04 0.02 0.43 -0.75 4.13 3.78 2dvuB1 VAL 195 HB 0.01 0.12 0.10 -0.04 2.12 2.31 2dvuB1 VAL 195 HG13 -0.11 -0.03 -0.09 -0.04 0.97 0.70 2dvuB1 VAL 195 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 2dvuB1 HIS 196 H 0.20 0.47 -0.21 -0.55 8.41 8.33 2dvuB1 HIS 196 HA 0.04 -0.05 0.40 -0.75 4.63 4.26 2dvuB1 HIS 196 HB2 0.28 0.18 0.18 -0.04 3.26 3.87 2dvuB1 HIS 196 HB3 0.20 0.16 0.12 -0.04 3.20 3.64 2dvuB1 HIS 196 HD2 0.21 -0.04 0.03 -0.04 6.97 7.13 2dvuB1 HIS 196 HE1 -0.52 0.13 -0.27 -0.04 7.75 7.05 2dvuB1 ALA 197 H 0.19 0.58 -0.26 -0.55 8.40 8.37 2dvuB1 ALA 197 HA 0.30 -0.00 0.38 -0.75 4.34 4.26 2dvuB1 ALA 197 HB3 0.15 0.06 0.08 -0.04 1.41 1.66 2dvuB1 LEU 198 H 0.03 0.54 -0.13 -0.55 8.37 8.26 2dvuB1 LEU 198 HA 0.08 -0.01 0.44 -0.75 4.35 4.10 2dvuB1 LEU 198 HB2 -0.07 0.11 0.16 -0.04 1.64 1.79 2dvuB1 LEU 198 HB3 -0.17 -0.07 0.03 -0.04 1.64 1.40 2dvuB1 LEU 198 HG -0.16 0.29 0.06 -0.04 1.64 1.80 2dvuB1 LEU 198 HD13 -0.26 -0.02 -0.06 -0.04 0.93 0.55 2dvuB1 LEU 198 HD23 -0.49 -0.02 -0.02 -0.04 0.89 0.31 2dvuB1 ARG 199 H 0.06 0.61 -0.23 -0.55 8.46 8.36 2dvuB1 ARG 199 HA 0.02 0.01 0.41 -0.75 4.34 4.03 2dvuB1 ARG 199 HB2 0.06 0.19 0.18 -0.04 1.90 2.28 2dvuB1 ARG 199 HB3 -0.02 -0.12 -0.02 -0.04 1.80 1.60 2dvuB1 ARG 199 HG2 -0.12 -0.04 0.01 -0.04 1.67 1.48 2dvuB1 ARG 199 HG3 -0.13 0.25 0.01 -0.04 1.67 1.77 2dvuB1 ARG 199 HD2 -0.62 -0.00 -0.06 -0.04 3.22 2.50 2dvuB1 ARG 199 HD3 -0.67 -0.03 -0.03 -0.04 3.22 2.44 2dvuB1 LEU 200 H 0.17 0.51 -0.18 -0.55 8.37 8.33 2dvuB1 LEU 200 HA -0.08 -0.03 0.35 -0.75 4.35 3.85 2dvuB1 LEU 200 HB2 0.29 0.20 0.11 -0.04 1.64 2.20 2dvuB1 LEU 200 HB3 -0.22 -0.03 -0.04 -0.04 1.64 1.31 2dvuB1 LEU 200 HG 0.28 0.26 0.04 -0.04 1.64 2.17 2dvuB1 LEU 200 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.85 2dvuB1 LEU 200 HD23 0.13 -0.05 -0.21 -0.04 0.89 0.72 2dvuB1 MET 201 H 0.20 0.50 -0.19 -0.55 8.47 8.44 2dvuB1 MET 201 HA 0.12 -0.03 0.38 -0.75 4.52 4.24 2dvuB1 MET 201 HB2 0.29 0.09 0.18 -0.04 2.15 2.67 2dvuB1 MET 201 HB3 0.14 -0.07 -0.03 -0.04 2.03 2.03 2dvuB1 MET 201 HG2 0.28 -0.04 -0.06 -0.04 2.63 2.77 2dvuB1 MET 201 HG3 0.29 0.19 -0.01 -0.04 2.56 2.99 2dvuB1 MET 201 HE3 -0.60 0.03 -0.22 -0.04 2.10 1.27 2dvuB1 ALA 202 H 0.03 0.80 0.01 -0.55 8.40 8.69 2dvuB1 ALA 202 HA -0.80 0.03 0.40 -0.75 4.34 3.21 2dvuB1 ALA 202 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.47 2dvuB1 SER 203 H -0.12 0.45 -0.41 -0.55 8.46 7.83 2dvuB1 SER 203 HA -0.05 0.05 0.45 -0.75 4.49 4.18 2dvuB1 SER 203 HB2 -0.04 0.02 0.14 -0.04 3.95 4.03 2dvuB1 SER 203 HB3 -0.05 0.08 0.13 -0.04 3.93 4.06 2dvuB1 GLY 204 H -0.28 0.43 -0.42 -0.55 8.43 7.60 2dvuB1 GLY 204 HA2 -0.24 -0.04 0.29 -0.51 4.01 3.50 2dvuB1 GLY 204 HA3 -0.12 0.20 0.48 -0.51 4.01 4.06 2dvuB1 LEU 205 H -0.39 0.29 -0.15 -0.55 8.37 7.58 2dvuB1 LEU 205 HA -0.29 0.07 0.30 -0.75 4.35 3.68 2dvuB1 LEU 205 HB2 -0.53 0.03 0.08 -0.04 1.64 1.17 2dvuB1 LEU 205 HB3 -1.14 0.09 0.05 -0.04 1.64 0.60 2dvuB1 LEU 205 HG -1.08 0.04 -0.29 -0.04 1.64 0.27 2dvuB1 LEU 205 HD13 -0.33 -0.01 -0.00 -0.04 0.93 0.54 2dvuB1 LEU 205 HD23 -1.77 0.00 -0.09 -0.04 0.89 -1.01 2dvuB1 PHE 206 H -0.63 0.12 -0.27 -0.55 8.34 7.02 2dvuB1 PHE 206 HA -0.10 0.27 0.30 -0.75 4.62 4.34 2dvuB1 PHE 206 HB2 -0.39 -0.07 -0.06 -0.04 3.15 2.60 2dvuB1 PHE 206 HB3 0.03 0.13 0.03 -0.04 3.06 3.21 2dvuB1 PHE 206 HD2 -0.28 0.07 -0.06 -0.04 7.28 6.96 2dvuB1 PHE 206 HE2 -0.16 -0.03 -0.24 -0.04 7.38 6.91 2dvuB1 PHE 206 HZ -0.26 -0.03 -0.14 -0.04 7.32 6.85 2dvuB1 ASP 207 H -0.15 0.38 -0.49 -0.55 8.40 7.60 2dvuB1 ASP 207 HA 0.09 0.09 0.56 -0.75 4.63 4.63 2dvuB1 ASP 207 HB2 -0.05 0.21 0.14 -0.04 2.71 2.96 2dvuB1 ASP 207 HB3 0.01 0.00 0.02 -0.04 2.70 2.69 2dvuB1 GLU 208 H -0.14 0.27 -0.11 -0.55 8.60 8.07 2dvuB1 GLU 208 HA -0.19 0.05 0.49 -0.75 4.29 3.89 2dvuB1 GLU 208 HB2 -0.22 0.12 0.11 -0.04 2.09 2.06 2dvuB1 GLU 208 HB3 -0.45 -0.06 0.01 -0.04 1.99 1.45 2dvuB1 GLU 208 HG2 -0.11 -0.04 0.00 -0.04 2.34 2.14 2dvuB1 GLU 208 HG3 -0.11 0.00 -0.00 -0.04 2.34 2.19 2dvuB1 HIS 209 H -0.09 0.37 -0.18 -0.55 8.41 7.97 2dvuB1 HIS 209 HA 0.02 0.16 0.75 -0.75 4.63 4.80 2dvuB1 HIS 209 HB2 -0.09 0.03 0.11 -0.04 3.26 3.26 2dvuB1 HIS 209 HB3 0.02 -0.04 0.07 -0.04 3.20 3.21 2dvuB1 HIS 209 HD2 -0.05 -0.00 -0.10 -0.04 6.97 6.78 2dvuB1 HIS 209 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.68 2dvuB1 PRO 210 HA 0.17 0.13 0.49 -0.51 4.44 4.73 2dvuB1 PRO 210 HB2 0.07 -0.01 0.03 -0.04 2.28 2.32 2dvuB1 PRO 210 HB3 0.09 0.09 0.11 -0.04 2.02 2.27 2dvuB1 PRO 210 HG2 0.05 -0.01 -0.03 -0.04 2.03 2.00 2dvuB1 PRO 210 HG3 0.03 0.01 -0.01 -0.04 2.03 2.03 2dvuB1 PRO 210 HD2 0.03 0.11 -0.05 -0.04 3.68 3.73 2dvuB1 PRO 210 HD3 0.00 0.28 -0.46 -0.04 3.65 3.43 2dvuB1 ARG 211 H 0.11 0.02 -0.40 -0.55 8.46 7.64 2dvuB1 ARG 211 HA 0.06 0.22 0.66 -0.75 4.34 4.52 2dvuB1 ARG 211 HB2 0.07 -0.05 -0.01 -0.04 1.90 1.87 2dvuB1 ARG 211 HB3 0.05 0.07 0.08 -0.04 1.80 1.96 2dvuB1 ARG 211 HG2 0.04 0.04 -0.03 -0.04 1.67 1.68 2dvuB1 ARG 211 HG3 0.05 -0.09 -0.09 -0.04 1.67 1.50 2dvuB1 ARG 211 HD2 0.04 0.08 -0.00 -0.04 3.22 3.29 2dvuB1 ARG 211 HD3 0.03 -0.06 -0.02 -0.04 3.22 3.14 2dvuB1 LEU 212 H 0.14 0.23 -0.30 -0.55 8.37 7.90 2dvuB1 LEU 212 HA 0.09 0.03 0.34 -0.75 4.35 4.05 2dvuB1 LEU 212 HB2 0.28 0.05 0.03 -0.04 1.64 1.96 2dvuB1 LEU 212 HB3 0.12 -0.05 -0.12 -0.04 1.64 1.55 2dvuB1 LEU 212 HG 0.11 -0.02 0.02 -0.04 1.64 1.72 2dvuB1 LEU 212 HD13 -0.29 -0.02 -0.07 -0.04 0.93 0.50 2dvuB1 LEU 212 HD23 0.18 0.03 -0.04 -0.04 0.89 1.01 2dvuB1 ASN 213 H 0.07 0.14 0.08 -0.55 8.53 8.27 2dvuB1 ASN 213 HA -0.03 0.34 0.91 -0.75 4.76 5.23 2dvuB1 ASN 213 HB2 -0.01 -0.05 0.05 -0.04 2.88 2.83 2dvuB1 ASN 213 HB3 -0.04 -0.05 -0.07 -0.04 2.79 2.59 2dvuB1 ASN 213 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.92 2dvuB1 ASN 213 HD22 -0.01 -0.04 -0.11 -0.04 7.74 7.54 2dvuB1 ILE 214 H -0.35 0.97 0.35 -0.55 8.25 8.67 2dvuB1 ILE 214 HA -0.01 0.21 1.08 -0.75 4.18 4.71 2dvuB1 ILE 214 HB -1.70 0.00 0.06 -0.04 1.89 0.22 2dvuB1 ILE 214 HG12 -0.42 0.12 -0.15 -0.04 1.49 0.99 2dvuB1 ILE 214 HG13 -0.32 -0.09 -0.09 -0.04 1.21 0.67 2dvuB1 ILE 214 HG23 -0.04 -0.02 -0.01 -0.04 0.93 0.83 2dvuB1 ILE 214 HD13 -0.04 0.00 -0.16 -0.04 0.88 0.65 2dvuB1 ILE 215 H -0.05 0.57 0.43 -0.55 8.25 8.66 2dvuB1 ILE 215 HA -0.08 0.33 1.09 -0.75 4.18 4.77 2dvuB1 ILE 215 HB -0.56 -0.11 -0.03 -0.04 1.89 1.15 2dvuB1 ILE 215 HG12 -0.09 0.10 -0.28 -0.04 1.49 1.17 2dvuB1 ILE 215 HG13 -0.06 -0.00 -0.41 -0.04 1.21 0.69 2dvuB1 ILE 215 HG23 -0.41 -0.02 -0.27 -0.04 0.93 0.19 2dvuB1 ILE 215 HD13 0.17 0.00 -0.21 -0.04 0.88 0.80 2dvuB1 LEU 216 H -0.08 0.68 0.41 -0.55 8.37 8.83 2dvuB1 LEU 216 HA -0.05 0.24 0.95 -0.75 4.35 4.73 2dvuB1 LEU 216 HB2 0.17 -0.02 0.14 -0.04 1.64 1.89 2dvuB1 LEU 216 HB3 0.13 -0.02 0.00 -0.04 1.64 1.70 2dvuB1 LEU 216 HG 0.40 0.01 -0.30 -0.04 1.64 1.71 2dvuB1 LEU 216 HD13 0.32 -0.00 -0.09 -0.04 0.93 1.12 2dvuB1 LEU 216 HD23 0.22 0.03 0.02 -0.04 0.89 1.12 2dvuB1 GLY 217 H 0.11 0.23 0.08 -0.55 8.43 8.30 2dvuB1 GLY 217 HA2 -0.02 0.03 0.70 -0.51 4.01 4.21 2dvuB1 GLY 217 HA3 -0.17 0.05 0.30 -0.51 4.01 3.68 2dvuB1 HIS 218 H -0.47 0.09 0.05 -0.55 8.41 7.54 2dvuB1 HIS 218 HA -0.04 0.42 0.23 -0.75 4.63 4.48 2dvuB1 HIS 218 HB2 -0.04 -0.04 -0.04 -0.04 3.26 3.10 2dvuB1 HIS 218 HB3 -0.07 0.08 0.05 -0.04 3.20 3.22 2dvuB1 HIS 218 HD2 -0.05 0.12 -0.24 -0.04 6.97 6.75 2dvuB1 HIS 218 HE1 -0.29 0.04 -0.08 -0.04 7.75 7.38 2dvuB1 MET 219 H 0.03 0.57 -0.06 -0.55 8.47 8.46 2dvuB1 MET 219 HA 0.10 0.10 0.19 -0.75 4.52 4.15 2dvuB1 MET 219 HB2 0.05 0.08 -0.15 -0.04 2.15 2.09 2dvuB1 MET 219 HB3 0.10 -0.04 0.14 -0.04 2.03 2.19 2dvuB1 MET 219 HG2 0.05 -0.00 -0.08 -0.04 2.63 2.56 2dvuB1 MET 219 HG3 0.09 -0.05 -0.08 -0.04 2.56 2.48 2dvuB1 MET 219 HE3 0.21 -0.01 -0.13 -0.04 2.10 2.13 2dvuB1 GLY 220 H 0.09 0.34 -0.34 -0.55 8.43 7.97 2dvuB1 GLY 220 HA2 0.18 0.07 0.22 -0.51 4.01 3.97 2dvuB1 GLY 220 HA3 0.19 0.10 0.55 -0.51 4.01 4.34 2dvuB1 GLU 221 H 0.07 0.38 -0.29 -0.55 8.60 8.21 2dvuB1 GLU 221 HA -0.04 0.07 0.27 -0.75 4.29 3.83 2dvuB1 GLU 221 HB2 -0.01 0.10 -0.05 -0.04 2.09 2.09 2dvuB1 GLU 221 HB3 -0.06 0.02 0.25 -0.04 1.99 2.15 2dvuB1 GLU 221 HG2 0.10 -0.03 -0.29 -0.04 2.34 2.07 2dvuB1 GLU 221 HG3 0.06 -0.00 -0.16 -0.04 2.34 2.20 2dvuB1 GLY 222 H -0.02 0.21 -0.43 -0.55 8.43 7.65 2dvuB1 GLY 222 HA2 -0.04 -0.03 0.24 -0.51 4.01 3.67 2dvuB1 GLY 222 HA3 -0.12 0.14 0.54 -0.51 4.01 4.06 2dvuB1 LEU 223 H -0.06 0.60 -0.38 -0.55 8.37 7.98 2dvuB1 LEU 223 HA -0.14 -0.00 0.25 -0.75 4.35 3.69 2dvuB1 LEU 223 HB2 -0.26 0.11 0.12 -0.04 1.64 1.57 2dvuB1 LEU 223 HB3 -0.73 -0.08 -0.07 -0.04 1.64 0.73 2dvuB1 LEU 223 HG -0.14 0.12 0.02 -0.04 1.64 1.59 2dvuB1 LEU 223 HD13 -0.26 -0.00 -0.01 -0.04 0.93 0.62 2dvuB1 LEU 223 HD23 -0.27 -0.02 -0.06 -0.04 0.89 0.50 2dvuB1 PRO 224 HA 0.09 0.06 0.35 -0.51 4.44 4.43 2dvuB1 PRO 224 HB2 0.16 -0.02 -0.04 -0.04 2.28 2.33 2dvuB1 PRO 224 HB3 0.19 0.04 -0.03 -0.04 2.02 2.18 2dvuB1 PRO 224 HG2 0.20 0.16 -0.00 -0.04 2.03 2.34 2dvuB1 PRO 224 HG3 0.41 0.06 -0.02 -0.04 2.03 2.45 2dvuB1 PRO 224 HD2 0.08 0.05 -0.14 -0.04 3.68 3.64 2dvuB1 PRO 224 HD3 0.09 0.13 0.12 -0.04 3.65 3.95 2dvuB1 TYR 225 H 0.20 0.20 -0.27 -0.55 8.29 7.87 2dvuB1 TYR 225 HA 0.05 0.06 0.37 -0.75 4.56 4.29 2dvuB1 TYR 225 HB2 0.05 -0.04 0.05 -0.04 3.06 3.08 2dvuB1 TYR 225 HB3 0.04 0.14 0.03 -0.04 2.98 3.14 2dvuB1 TYR 225 HD2 0.05 0.01 -0.12 -0.04 7.15 7.06 2dvuB1 TYR 225 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.81 2dvuB1 MET 226 H 0.11 0.38 -0.26 -0.55 8.47 8.16 2dvuB1 MET 226 HA 0.07 0.14 0.90 -0.75 4.52 4.88 2dvuB1 MET 226 HB2 0.03 0.12 -0.00 -0.04 2.15 2.26 2dvuB1 MET 226 HB3 0.06 -0.08 0.10 -0.04 2.03 2.07 2dvuB1 MET 226 HG2 0.31 -0.00 -0.14 -0.04 2.63 2.76 2dvuB1 MET 226 HG3 0.15 0.01 -0.05 -0.04 2.56 2.64 2dvuB1 MET 226 HE3 0.13 -0.01 -0.02 -0.04 2.10 2.16 2dvuB1 MET 227 H 0.02 0.42 -0.18 -0.55 8.47 8.19 2dvuB1 MET 227 HA -0.10 0.00 0.31 -0.75 4.52 3.98 2dvuB1 MET 227 HB2 -0.13 0.11 0.00 -0.04 2.15 2.08 2dvuB1 MET 227 HB3 0.07 0.08 0.06 -0.04 2.03 2.19 2dvuB1 MET 227 HG2 0.07 0.09 -0.08 -0.04 2.63 2.66 2dvuB1 MET 227 HG3 0.07 -0.06 -0.18 -0.04 2.56 2.36 2dvuB1 MET 227 HE3 -0.81 0.03 -0.14 -0.04 2.10 1.14 2dvuB1 TRP 228 H 0.24 0.22 -0.22 -0.55 7.97 7.66 2dvuB1 TRP 228 HA 0.12 0.06 0.41 -0.75 4.62 4.46 2dvuB1 TRP 228 HB2 -0.06 0.07 0.08 -0.04 3.23 3.28 2dvuB1 TRP 228 HB3 -0.06 -0.01 0.06 -0.04 3.23 3.18 2dvuB1 TRP 228 HD1 -0.35 0.04 0.02 -0.04 7.22 6.89 2dvuB1 TRP 228 HE1 -0.50 0.02 -0.01 -0.04 10.20 9.67 2dvuB1 TRP 228 HE3 -0.01 -0.02 -0.23 -0.04 7.59 7.30 2dvuB1 TRP 228 HZ2 -0.03 0.01 -0.02 -0.04 7.44 7.36 2dvuB1 TRP 228 HZ3 0.03 -0.02 -0.11 -0.04 7.13 6.99 2dvuB1 TRP 228 HH2 0.05 -0.02 -0.05 -0.04 7.19 7.12 2dvuB1 ARG 229 H 0.35 0.16 -0.21 -0.55 8.46 8.20 2dvuB1 ARG 229 HA -0.06 -0.01 0.30 -0.75 4.34 3.82 2dvuB1 ARG 229 HB2 0.35 -0.03 0.08 -0.04 1.90 2.26 2dvuB1 ARG 229 HB3 0.13 0.16 0.11 -0.04 1.80 2.16 2dvuB1 ARG 229 HG2 0.06 0.05 -0.20 -0.04 1.67 1.53 2dvuB1 ARG 229 HG3 0.14 -0.07 0.02 -0.04 1.67 1.72 2dvuB1 ARG 229 HD2 0.17 -0.02 0.00 -0.04 3.22 3.32 2dvuB1 ARG 229 HD3 0.12 0.03 -0.01 -0.04 3.22 3.32 2dvuB1 ILE 230 H -0.02 0.50 -0.20 -0.55 8.25 7.98 2dvuB1 ILE 230 HA -0.11 0.00 0.35 -0.75 4.18 3.66 2dvuB1 ILE 230 HB -0.14 0.13 0.12 -0.04 1.89 1.97 2dvuB1 ILE 230 HG12 -0.22 -0.04 -0.01 -0.04 1.49 1.18 2dvuB1 ILE 230 HG13 -0.10 0.17 -0.04 -0.04 1.21 1.20 2dvuB1 ILE 230 HG23 -0.54 -0.03 -0.10 -0.04 0.93 0.23 2dvuB1 ILE 230 HD13 -0.27 -0.02 -0.12 -0.04 0.88 0.43 2dvuB1 ASP 231 H -0.10 0.31 -0.24 -0.55 8.40 7.82 2dvuB1 ASP 231 HA -0.00 0.14 0.84 -0.75 4.63 4.85 2dvuB1 ASP 231 HB2 -0.27 0.10 0.18 -0.04 2.71 2.67 2dvuB1 ASP 231 HB3 -0.47 0.03 0.01 -0.04 2.70 2.23 2dvuB1 HIS 232 H -0.46 0.65 0.18 -0.55 8.41 8.23 2dvuB1 HIS 232 HA -0.38 0.24 0.69 -0.75 4.63 4.43 2dvuB1 HIS 232 HB2 -2.90 0.00 -0.01 -0.04 3.26 0.31 2dvuB1 HIS 232 HB3 -0.94 -0.09 0.13 -0.04 3.20 2.25 2dvuB1 HIS 232 HD2 -0.13 0.00 -0.00 -0.04 6.97 6.79 2dvuB1 HIS 232 HE1 -0.12 -0.04 0.02 -0.04 7.75 7.57 2dvuB1 ARG 233 H -0.22 0.43 -0.25 -0.55 8.46 7.87 2dvuB1 ARG 233 HA 0.01 -0.10 0.44 -0.75 4.34 3.93 2dvuB1 ARG 233 HB2 0.03 -0.11 0.06 -0.04 1.90 1.84 2dvuB1 ARG 233 HB3 -0.02 0.17 0.12 -0.04 1.80 2.03 2dvuB1 ARG 233 HG2 -0.03 -0.03 -0.24 -0.04 1.67 1.33 2dvuB1 ARG 233 HG3 -0.01 -0.07 -0.04 -0.04 1.67 1.51 2dvuB1 ARG 233 HD2 -0.07 0.24 -0.08 -0.04 3.22 3.27 2dvuB1 ARG 233 HD3 -0.11 -0.04 -0.20 -0.04 3.22 2.83 2dvuB1 ASN 234 H 0.13 0.04 0.20 -0.55 8.53 8.35 2dvuB1 ASN 234 HA 0.28 -0.08 0.37 -0.75 4.76 4.58 2dvuB1 ASN 234 HB2 -0.08 0.27 0.09 -0.04 2.88 3.12 2dvuB1 ASN 234 HB3 -0.07 -0.07 0.17 -0.04 2.79 2.78 2dvuB1 ASN 234 HD21 0.03 -0.03 -0.09 -0.04 7.03 6.90 2dvuB1 ASN 234 HD22 -0.02 0.14 -0.17 -0.04 7.74 7.64 2dvuB1 ALA 235 H 0.13 0.13 -0.06 -0.55 8.40 8.05 2dvuB1 ALA 235 HA -0.05 0.23 0.24 -0.75 4.34 4.01 2dvuB1 ALA 235 HB3 0.11 0.02 0.07 -0.04 1.41 1.57 2dvuB1 TRP 236 H 0.47 -0.02 -0.33 -0.55 7.97 7.53 2dvuB1 TRP 236 HA 0.02 0.06 0.32 -0.75 4.62 4.26 2dvuB1 TRP 236 HB2 0.01 -0.00 0.07 -0.04 3.23 3.27 2dvuB1 TRP 236 HB3 0.03 -0.05 0.06 -0.04 3.23 3.23 2dvuB1 TRP 236 HD1 0.02 -0.12 -0.05 -0.04 7.22 7.03 2dvuB1 TRP 236 HE1 0.01 -0.02 -0.00 -0.04 10.20 10.15 2dvuB1 TRP 236 HE3 0.01 0.00 -0.09 -0.04 7.59 7.47 2dvuB1 TRP 236 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.37 2dvuB1 TRP 236 HZ3 0.00 -0.01 -0.04 -0.04 7.13 7.04 2dvuB1 TRP 236 HH2 0.00 -0.01 -0.03 -0.04 7.19 7.11 2dvuB1 VAL 237 H -0.56 0.45 -0.44 -0.55 8.24 7.14 2dvuB1 VAL 237 HA -0.63 -0.02 0.57 -0.75 4.13 3.30 2dvuB1 VAL 237 HB -0.43 0.22 0.23 -0.04 2.12 2.10 2dvuB1 VAL 237 HG13 -0.34 -0.04 -0.07 -0.04 0.97 0.49 2dvuB1 VAL 237 HG23 -1.23 -0.05 0.01 -0.04 0.95 -0.36 2dvuB1 LYS 238 H -0.14 0.18 0.14 -0.55 8.42 8.04 2dvuB1 LYS 238 HA -0.09 0.19 0.51 -0.75 4.32 4.18 2dvuB1 LYS 238 HB2 -0.04 -0.06 0.21 -0.04 1.87 1.93 2dvuB1 LYS 238 HB3 -0.04 -0.03 0.17 -0.04 1.79 1.86 2dvuB1 LYS 238 HG2 0.01 0.18 0.03 -0.04 1.46 1.64 2dvuB1 LYS 238 HG3 0.02 -0.09 0.05 -0.04 1.46 1.40 2dvuB1 LYS 238 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.57 2dvuB1 LYS 238 HD3 -0.02 0.18 -0.13 -0.04 1.68 1.66 2dvuB1 LYS 238 HE2 0.08 0.01 -0.05 -0.04 2.99 2.99 2dvuB1 LYS 238 HE3 0.05 -0.09 -0.01 -0.04 2.99 2.89 2dvuB1 LEU 239 H -0.15 0.58 -0.17 -0.55 8.37 8.08 2dvuB1 LEU 239 HA -0.09 0.14 0.85 -0.75 4.35 4.50 2dvuB1 LEU 239 HB2 -0.15 -0.02 -0.08 -0.04 1.64 1.35 2dvuB1 LEU 239 HB3 -0.12 0.11 0.02 -0.04 1.64 1.62 2dvuB1 LEU 239 HG -0.13 -0.11 -0.37 -0.04 1.64 1.00 2dvuB1 LEU 239 HD13 -0.12 -0.02 -0.06 -0.04 0.93 0.70 2dvuB1 LEU 239 HD23 -0.07 0.03 0.04 -0.04 0.89 0.84 2dvuB1 PRO 240 HA -0.14 0.11 0.57 -0.51 4.44 4.47 2dvuB1 PRO 240 HB2 -0.13 0.19 0.05 -0.04 2.28 2.35 2dvuB1 PRO 240 HB3 -0.09 -0.05 0.10 -0.04 2.02 1.94 2dvuB1 PRO 240 HG2 -0.11 0.06 0.04 -0.04 2.03 1.99 2dvuB1 PRO 240 HG3 -0.08 -0.02 0.07 -0.04 2.03 1.96 2dvuB1 PRO 240 HD2 -0.09 0.02 0.21 -0.04 3.68 3.78 2dvuB1 PRO 240 HD3 -0.08 0.10 0.16 -0.04 3.65 3.78 2dvuB1 PRO 241 HA -0.30 0.01 0.45 -0.51 4.44 4.09 2dvuB1 PRO 241 HB2 -1.41 0.12 0.00 -0.04 2.28 0.95 2dvuB1 PRO 241 HB3 -0.88 -0.06 0.14 -0.04 2.02 1.18 2dvuB1 PRO 241 HG2 -0.21 0.01 0.02 -0.04 2.03 1.81 2dvuB1 PRO 241 HG3 -0.21 0.08 0.11 -0.04 2.03 1.96 2dvuB1 PRO 241 HD2 -0.23 0.16 0.15 -0.04 3.68 3.71 2dvuB1 PRO 241 HD3 -0.17 0.11 0.23 -0.04 3.65 3.78 2dvuB1 ARG 242 H -0.27 0.03 0.18 -0.55 8.46 7.85 2dvuB1 ARG 242 HA -0.16 0.24 0.66 -0.75 4.34 4.32 2dvuB1 ARG 242 HB2 -0.07 -0.06 0.08 -0.04 1.90 1.81 2dvuB1 ARG 242 HB3 -0.06 -0.03 0.09 -0.04 1.80 1.77 2dvuB1 ARG 242 HG2 -0.10 0.09 -0.03 -0.04 1.67 1.59 2dvuB1 ARG 242 HG3 -0.11 0.00 0.04 -0.04 1.67 1.56 2dvuB1 ARG 242 HD2 -0.04 -0.04 0.01 -0.04 3.22 3.11 2dvuB1 ARG 242 HD3 -0.05 -0.02 0.01 -0.04 3.22 3.12 2dvuB1 TYR 243 H -0.55 -0.05 -0.11 -0.55 8.29 7.03 2dvuB1 TYR 243 HA -0.03 0.06 0.47 -0.75 4.56 4.31 2dvuB1 TYR 243 HB2 -0.05 0.21 0.18 -0.04 3.06 3.35 2dvuB1 TYR 243 HB3 -0.01 -0.10 0.10 -0.04 2.98 2.94 2dvuB1 TYR 243 HD2 -0.02 0.03 -0.16 -0.04 7.15 6.95 2dvuB1 TYR 243 HE2 -0.09 0.10 -0.07 -0.04 6.85 6.76 2dvuB1 PRO 244 HA 0.04 0.05 0.41 -0.51 4.44 4.43 2dvuB1 PRO 244 HB2 -0.00 0.09 -0.09 -0.04 2.28 2.24 2dvuB1 PRO 244 HB3 0.01 -0.04 0.07 -0.04 2.02 2.02 2dvuB1 PRO 244 HG2 0.02 -0.02 0.10 -0.04 2.03 2.08 2dvuB1 PRO 244 HG3 0.03 -0.00 0.09 -0.04 2.03 2.10 2dvuB1 PRO 244 HD2 0.07 0.32 0.21 -0.04 3.68 4.24 2dvuB1 PRO 244 HD3 0.10 0.02 0.22 -0.04 3.65 3.95 2dvuB1 ALA 245 H 0.09 0.37 -0.14 -0.55 8.40 8.17 2dvuB1 ALA 245 HA 0.01 -0.09 0.36 -0.75 4.34 3.87 2dvuB1 ALA 245 HB3 -0.14 -0.04 0.02 -0.04 1.41 1.21 2dvuB1 LYS 246 H 0.15 0.00 0.17 -0.55 8.42 8.19 2dvuB1 LYS 246 HA 0.06 0.25 0.60 -0.75 4.32 4.48 2dvuB1 LYS 246 HB2 0.09 -0.06 0.09 -0.04 1.87 1.94 2dvuB1 LYS 246 HB3 0.04 -0.02 0.09 -0.04 1.79 1.86 2dvuB1 LYS 246 HG2 0.04 -0.01 0.07 -0.04 1.46 1.53 2dvuB1 LYS 246 HG3 0.03 -0.03 0.04 -0.04 1.46 1.46 2dvuB1 LYS 246 HD2 0.01 -0.06 0.04 -0.04 1.69 1.64 2dvuB1 LYS 246 HD3 0.02 0.17 -0.06 -0.04 1.68 1.77 2dvuB1 LYS 246 HE2 0.01 0.08 0.01 -0.04 2.99 3.04 2dvuB1 LYS 246 HE3 0.00 -0.07 0.01 -0.04 2.99 2.89 2dvuB1 ARG 247 H 0.27 -0.03 -0.12 -0.55 8.46 8.03 2dvuB1 ARG 247 HA -0.03 0.28 0.91 -0.75 4.34 4.74 2dvuB1 ARG 247 HB2 -0.52 0.02 0.00 -0.04 1.90 1.36 2dvuB1 ARG 247 HB3 -0.23 -0.15 0.16 -0.04 1.80 1.54 2dvuB1 ARG 247 HG2 -0.05 0.07 -0.12 -0.04 1.67 1.53 2dvuB1 ARG 247 HG3 0.03 -0.14 -0.42 -0.04 1.67 1.10 2dvuB1 ARG 247 HD2 0.00 0.04 -0.06 -0.04 3.22 3.16 2dvuB1 ARG 247 HD3 -0.07 0.00 -0.07 -0.04 3.22 3.03 2dvuB1 ARG 248 H -0.20 0.09 0.13 -0.55 8.46 7.93 2dvuB1 ARG 248 HA -0.03 0.27 0.66 -0.75 4.34 4.49 2dvuB1 ARG 248 HB2 -0.10 -0.11 0.07 -0.04 1.90 1.72 2dvuB1 ARG 248 HB3 -0.06 -0.05 0.12 -0.04 1.80 1.78 2dvuB1 ARG 248 HG2 -0.10 0.14 0.00 -0.04 1.67 1.67 2dvuB1 ARG 248 HG3 -0.09 -0.01 0.02 -0.04 1.67 1.55 2dvuB1 ARG 248 HD2 -0.14 -0.01 0.00 -0.04 3.22 3.04 2dvuB1 ARG 248 HD3 -0.09 0.08 -0.00 -0.04 3.22 3.17 2dvuB1 PHE 249 H 0.07 0.25 0.14 -0.55 8.34 8.25 2dvuB1 PHE 249 HA 0.10 0.10 0.37 -0.75 4.62 4.43 2dvuB1 PHE 249 HB2 -0.07 -0.00 0.08 -0.04 3.15 3.12 2dvuB1 PHE 249 HB3 -0.10 0.02 -0.03 -0.04 3.06 2.92 2dvuB1 PHE 249 HD2 -0.04 -0.00 -0.00 -0.04 7.28 7.19 2dvuB1 PHE 249 HE2 -0.00 0.11 0.07 -0.04 7.38 7.51 2dvuB1 PHE 249 HZ -0.11 -0.01 0.02 -0.04 7.32 7.18 2dvuB1 MET 250 H 0.08 0.10 -0.15 -0.55 8.47 7.95 2dvuB1 MET 250 HA 0.13 0.09 0.32 -0.75 4.52 4.31 2dvuB1 MET 250 HB2 0.11 0.10 0.01 -0.04 2.15 2.33 2dvuB1 MET 250 HB3 0.10 0.03 0.04 -0.04 2.03 2.16 2dvuB1 MET 250 HG2 0.01 -0.12 -0.01 -0.04 2.63 2.47 2dvuB1 MET 250 HG3 0.01 0.06 -0.21 -0.04 2.56 2.38 2dvuB1 MET 250 HE3 0.08 0.02 -0.07 -0.04 2.10 2.09 2dvuB1 ASP 251 H -0.13 0.12 -0.47 -0.55 8.40 7.37 2dvuB1 ASP 251 HA -0.09 0.11 0.43 -0.75 4.63 4.33 2dvuB1 ASP 251 HB2 -0.59 0.13 0.10 -0.04 2.71 2.30 2dvuB1 ASP 251 HB3 -0.30 0.07 -0.02 -0.04 2.70 2.41 2dvuB1 TYR 252 H -0.31 0.31 -0.11 -0.55 8.29 7.63 2dvuB1 TYR 252 HA -0.05 0.12 0.43 -0.75 4.56 4.30 2dvuB1 TYR 252 HB2 0.02 0.05 0.09 -0.04 3.06 3.17 2dvuB1 TYR 252 HB3 -0.09 0.00 -0.01 -0.04 2.98 2.85 2dvuB1 TYR 252 HD2 -0.04 0.03 -0.13 -0.04 7.15 6.97 2dvuB1 TYR 252 HE2 -0.09 0.11 -0.27 -0.04 6.85 6.56 2dvuB1 PHE 253 H 0.18 0.55 -0.12 -0.55 8.34 8.39 2dvuB1 PHE 253 HA -0.29 0.02 0.36 -0.75 4.62 3.95 2dvuB1 PHE 253 HB2 -0.17 -0.01 0.01 -0.04 3.15 2.94 2dvuB1 PHE 253 HB3 -0.07 0.03 0.05 -0.04 3.06 3.03 2dvuB1 PHE 253 HD2 -0.46 0.01 -0.11 -0.04 7.28 6.69 2dvuB1 PHE 253 HE2 -0.07 -0.03 -0.11 -0.04 7.38 7.13 2dvuB1 PHE 253 HZ -0.01 -0.05 -0.09 -0.04 7.32 7.13 2dvuB1 ASN 254 H 0.07 0.49 -0.18 -0.55 8.53 8.36 2dvuB1 ASN 254 HA -0.15 0.06 0.45 -0.75 4.76 4.37 2dvuB1 ASN 254 HB2 -0.01 0.03 0.18 -0.04 2.88 3.04 2dvuB1 ASN 254 HB3 -0.03 -0.04 0.04 -0.04 2.79 2.72 2dvuB1 ASN 254 HD21 0.07 -0.08 0.01 -0.04 7.03 6.99 2dvuB1 ASN 254 HD22 0.03 -0.08 -0.03 -0.04 7.74 7.62 2dvuB1 GLU 255 H -0.03 0.28 -0.25 -0.55 8.60 8.05 2dvuB1 GLU 255 HA -0.07 0.16 0.86 -0.75 4.29 4.48 2dvuB1 GLU 255 HB2 -0.01 0.01 0.13 -0.04 2.09 2.18 2dvuB1 GLU 255 HB3 -0.01 0.02 0.04 -0.04 1.99 2.00 2dvuB1 GLU 255 HG2 -0.03 -0.03 -0.00 -0.04 2.34 2.24 2dvuB1 GLU 255 HG3 -0.04 -0.04 -0.02 -0.04 2.34 2.20 2dvuB1 ASN 256 H -0.03 0.61 0.11 -0.55 8.53 8.68 2dvuB1 ASN 256 HA -0.14 0.36 1.10 -0.75 4.76 5.33 2dvuB1 ASN 256 HB2 -0.59 -0.06 0.05 -0.04 2.88 2.24 2dvuB1 ASN 256 HB3 -0.54 -0.06 0.08 -0.04 2.79 2.23 2dvuB1 ASN 256 HD21 0.10 0.11 0.02 -0.04 7.03 7.22 2dvuB1 ASN 256 HD22 -0.00 0.45 -0.00 -0.04 7.74 8.14 2dvuB1 PHE 257 H -0.06 0.31 -0.02 -0.55 8.34 8.02 2dvuB1 PHE 257 HA -0.14 0.36 1.27 -0.75 4.62 5.35 2dvuB1 PHE 257 HB2 -0.49 0.22 0.18 -0.04 3.15 3.01 2dvuB1 PHE 257 HB3 -0.27 -0.07 -0.02 -0.04 3.06 2.66 2dvuB1 PHE 257 HD2 -0.08 0.08 -0.17 -0.04 7.28 7.07 2dvuB1 PHE 257 HE2 -0.25 -0.06 -0.14 -0.04 7.38 6.89 2dvuB1 PHE 257 HZ 0.14 -0.04 -0.06 -0.04 7.32 7.32 2dvuB1 HIS 258 H 0.05 0.44 0.43 -0.55 8.41 8.80 2dvuB1 HIS 258 HA -0.08 0.29 0.82 -0.75 4.63 4.91 2dvuB1 HIS 258 HB2 -0.08 -0.12 -0.01 -0.04 3.26 3.01 2dvuB1 HIS 258 HB3 -0.03 -0.01 -0.05 -0.04 3.20 3.07 2dvuB1 HIS 258 HD2 -0.14 0.05 -0.29 -0.04 6.97 6.54 2dvuB1 HIS 258 HE1 -0.06 -0.01 -0.06 -0.04 7.75 7.57 2dvuB1 ILE 259 H 0.06 0.68 0.38 -0.55 8.25 8.82 2dvuB1 ILE 259 HA 0.04 0.29 1.17 -0.75 4.18 4.92 2dvuB1 ILE 259 HB 0.10 -0.18 -0.01 -0.04 1.89 1.75 2dvuB1 ILE 259 HG12 0.05 0.21 0.03 -0.04 1.49 1.74 2dvuB1 ILE 259 HG13 0.10 -0.09 -0.18 -0.04 1.21 1.00 2dvuB1 ILE 259 HG23 0.14 0.01 -0.23 -0.04 0.93 0.81 2dvuB1 ILE 259 HD13 0.14 -0.03 -0.20 -0.04 0.88 0.74 2dvuB1 THR 260 H 0.03 0.38 0.38 -0.55 8.28 8.52 2dvuB1 THR 260 HA 0.09 0.40 1.14 -0.75 4.39 5.27 2dvuB1 THR 260 HB 0.08 0.05 -0.10 -0.04 4.32 4.31 2dvuB1 THR 260 HG23 0.12 0.06 -0.29 -0.04 1.22 1.07 2dvuB1 THR 261 H 0.08 0.49 0.25 -0.55 8.28 8.54 2dvuB1 THR 261 HA 0.13 0.14 0.58 -0.75 4.39 4.49 2dvuB1 THR 261 HB 0.50 -0.00 0.11 -0.04 4.32 4.89 2dvuB1 THR 261 HG23 0.42 0.06 -0.09 -0.04 1.22 1.57 2dvuB1 SER 262 H -0.00 -0.01 -0.47 -0.55 8.46 7.43 2dvuB1 SER 262 HA 0.09 0.12 -0.07 -0.75 4.49 3.88 2dvuB1 SER 262 HB2 0.00 0.11 -0.20 -0.04 3.95 3.83 2dvuB1 SER 262 HB3 -0.01 -0.04 -0.10 -0.04 3.93 3.74 2dvuB1 GLY 263 H 0.01 0.35 0.09 -0.55 8.43 8.34 2dvuB1 GLY 263 HA2 -0.54 0.01 0.35 -0.51 4.01 3.32 2dvuB1 GLY 263 HA3 -0.04 0.03 0.31 -0.51 4.01 3.79 2dvuB1 ASN 264 H -0.59 0.47 -0.56 -0.55 8.53 7.31 2dvuB1 ASN 264 HA -0.37 0.13 0.67 -0.75 4.76 4.43 2dvuB1 ASN 264 HB2 -0.09 0.07 -0.31 -0.04 2.88 2.51 2dvuB1 ASN 264 HB3 -0.10 -0.06 0.02 -0.04 2.79 2.61 2dvuB1 ASN 264 HD21 -0.04 -0.06 -0.05 -0.04 7.03 6.85 2dvuB1 ASN 264 HD22 -0.01 0.21 -0.21 -0.04 7.74 7.70 2dvuB1 PHE 265 H -0.87 0.18 -0.13 -0.55 8.34 6.96 2dvuB1 PHE 265 HA -2.43 0.15 0.50 -0.75 4.62 2.09 2dvuB1 PHE 265 HB2 -0.46 -0.01 0.17 -0.04 3.15 2.81 2dvuB1 PHE 265 HB3 -0.86 0.04 0.11 -0.04 3.06 2.31 2dvuB1 PHE 265 HD2 -0.17 0.07 -0.11 -0.04 7.28 7.03 2dvuB1 PHE 265 HE2 0.09 0.06 0.03 -0.04 7.38 7.52 2dvuB1 PHE 265 HZ 0.10 0.17 0.14 -0.04 7.32 7.69 2dvuB1 ARG 266 H -0.52 0.55 -0.12 -0.55 8.46 7.82 2dvuB1 ARG 266 HA -0.05 0.17 0.90 -0.75 4.34 4.60 2dvuB1 ARG 266 HB2 -0.12 0.09 -0.19 -0.04 1.90 1.64 2dvuB1 ARG 266 HB3 -0.04 0.03 0.05 -0.04 1.80 1.79 2dvuB1 ARG 266 HG2 0.01 0.11 -0.03 -0.04 1.67 1.72 2dvuB1 ARG 266 HG3 0.07 -0.38 -0.12 -0.04 1.67 1.20 2dvuB1 ARG 266 HD2 0.08 -0.09 0.11 -0.04 3.22 3.27 2dvuB1 ARG 266 HD3 -0.00 0.12 0.03 -0.04 3.22 3.32 2dvuB1 THR 267 H 0.42 0.26 0.12 -0.55 8.28 8.52 2dvuB1 THR 267 HA 0.54 0.12 0.39 -0.75 4.39 4.68 2dvuB1 THR 267 HB 0.24 0.01 0.15 -0.04 4.32 4.68 2dvuB1 THR 267 HG23 0.13 0.02 -0.03 -0.04 1.22 1.31 2dvuB1 GLN 268 H 0.16 0.12 -0.10 -0.55 8.47 8.10 2dvuB1 GLN 268 HA 0.12 0.11 0.40 -0.75 4.36 4.23 2dvuB1 GLN 268 HB2 0.08 -0.02 0.05 -0.04 2.15 2.22 2dvuB1 GLN 268 HB3 0.09 0.06 -0.01 -0.04 2.02 2.13 2dvuB1 GLN 268 HG2 0.07 0.06 0.02 -0.04 2.40 2.52 2dvuB1 GLN 268 HG3 0.09 0.02 0.03 -0.04 2.39 2.49 2dvuB1 GLN 268 HE21 0.06 0.02 0.02 -0.04 6.97 7.04 2dvuB1 GLN 268 HE22 0.06 0.04 0.01 -0.04 7.69 7.76 2dvuB1 THR 269 H 0.12 0.08 -0.33 -0.55 8.28 7.61 2dvuB1 THR 269 HA 0.11 0.05 0.41 -0.75 4.39 4.21 2dvuB1 THR 269 HB 0.08 0.18 0.10 -0.04 4.32 4.64 2dvuB1 THR 269 HG23 0.07 0.01 -0.07 -0.04 1.22 1.19 2dvuB1 LEU 270 H 0.26 0.40 -0.15 -0.55 8.37 8.33 2dvuB1 LEU 270 HA 0.23 0.06 0.40 -0.75 4.35 4.29 2dvuB1 LEU 270 HB2 0.55 0.03 0.04 -0.04 1.64 2.22 2dvuB1 LEU 270 HB3 0.35 0.08 0.12 -0.04 1.64 2.14 2dvuB1 LEU 270 HG 0.19 -0.02 -0.27 -0.04 1.64 1.50 2dvuB1 LEU 270 HD13 0.29 -0.01 -0.05 -0.04 0.93 1.13 2dvuB1 LEU 270 HD23 0.22 -0.01 -0.13 -0.04 0.89 0.94 2dvuB1 ILE 271 H 0.17 0.54 -0.15 -0.55 8.25 8.25 2dvuB1 ILE 271 HA 0.10 0.02 0.42 -0.75 4.18 3.97 2dvuB1 ILE 271 HB 0.11 0.08 0.17 -0.04 1.89 2.20 2dvuB1 ILE 271 HG12 0.08 0.01 0.04 -0.04 1.49 1.58 2dvuB1 ILE 271 HG13 0.12 0.12 0.06 -0.04 1.21 1.47 2dvuB1 ILE 271 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.84 2dvuB1 ILE 271 HD13 0.07 -0.02 -0.01 -0.04 0.88 0.88 2dvuB1 ASP 272 H 0.13 0.50 -0.16 -0.55 8.40 8.32 2dvuB1 ASP 272 HA 0.09 0.03 0.35 -0.75 4.63 4.36 2dvuB1 ASP 272 HB2 0.15 0.06 0.12 -0.04 2.71 2.99 2dvuB1 ASP 272 HB3 0.15 0.09 0.09 -0.04 2.70 3.00 2dvuB1 ALA 273 H 0.14 0.54 -0.21 -0.55 8.40 8.33 2dvuB1 ALA 273 HA 0.14 0.00 0.36 -0.75 4.34 4.08 2dvuB1 ALA 273 HB3 0.14 0.04 0.04 -0.04 1.41 1.59 2dvuB1 ILE 274 H 0.11 0.61 -0.22 -0.55 8.25 8.20 2dvuB1 ILE 274 HA 0.08 -0.07 0.29 -0.75 4.18 3.73 2dvuB1 ILE 274 HB 0.08 0.15 0.18 -0.04 1.89 2.27 2dvuB1 ILE 274 HG12 0.09 -0.11 -0.02 -0.04 1.49 1.41 2dvuB1 ILE 274 HG13 0.12 0.21 0.01 -0.04 1.21 1.51 2dvuB1 ILE 274 HG23 0.05 -0.05 -0.09 -0.04 0.93 0.81 2dvuB1 ILE 274 HD13 0.08 -0.03 -0.06 -0.04 0.88 0.84 2dvuB1 LEU 275 H 0.08 0.50 -0.30 -0.55 8.37 8.09 2dvuB1 LEU 275 HA 0.05 0.06 0.55 -0.75 4.35 4.25 2dvuB1 LEU 275 HB2 0.05 0.08 0.09 -0.04 1.64 1.82 2dvuB1 LEU 275 HB3 0.03 -0.06 0.14 -0.04 1.64 1.72 2dvuB1 LEU 275 HG 0.05 0.13 0.04 -0.04 1.64 1.82 2dvuB1 LEU 275 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 2dvuB1 LEU 275 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 2dvuB1 GLU 276 H 0.08 0.20 -0.54 -0.55 8.60 7.79 2dvuB1 GLU 276 HA 0.08 0.16 0.99 -0.75 4.29 4.77 2dvuB1 GLU 276 HB2 0.13 -0.02 0.11 -0.04 2.09 2.27 2dvuB1 GLU 276 HB3 0.16 -0.05 -0.02 -0.04 1.99 2.03 2dvuB1 GLU 276 HG2 0.07 0.03 -0.25 -0.04 2.34 2.16 2dvuB1 GLU 276 HG3 0.10 -0.05 -0.17 -0.04 2.34 2.18 2dvuB1 ILE 277 H 0.09 0.61 0.25 -0.55 8.25 8.65 2dvuB1 ILE 277 HA 0.02 0.21 0.95 -0.75 4.18 4.60 2dvuB1 ILE 277 HB 0.03 -0.12 -0.06 -0.04 1.89 1.69 2dvuB1 ILE 277 HG12 -0.15 0.02 0.08 -0.04 1.49 1.39 2dvuB1 ILE 277 HG13 -0.24 -0.01 0.05 -0.04 1.21 0.98 2dvuB1 ILE 277 HG23 0.01 0.05 -0.17 -0.04 0.93 0.78 2dvuB1 ILE 277 HD13 -0.59 0.05 -0.10 -0.04 0.88 0.20 2dvuB1 GLY 278 H 0.05 0.15 0.10 -0.55 8.43 8.19 2dvuB1 GLY 278 HA2 0.04 0.18 0.50 -0.51 4.01 4.21 2dvuB1 GLY 278 HA3 0.02 0.15 0.66 -0.51 4.01 4.33 2dvuB1 ALA 279 H 0.05 0.15 0.19 -0.55 8.40 8.24 2dvuB1 ALA 279 HA 0.09 0.08 0.38 -0.75 4.34 4.13 2dvuB1 ALA 279 HB3 0.06 -0.00 0.13 -0.04 1.41 1.56 2dvuB1 ASP 280 H 0.04 0.06 -0.28 -0.55 8.40 7.67 2dvuB1 ASP 280 HA 0.06 0.03 0.38 -0.75 4.63 4.35 2dvuB1 ASP 280 HB2 0.02 0.08 0.02 -0.04 2.71 2.78 2dvuB1 ASP 280 HB3 0.03 0.08 0.07 -0.04 2.70 2.85 2dvuB1 ARG 281 H 0.03 0.39 -0.49 -0.55 8.46 7.84 2dvuB1 ARG 281 HA 0.12 0.24 0.95 -0.75 4.34 4.91 2dvuB1 ARG 281 HB2 -0.08 0.08 0.02 -0.04 1.90 1.88 2dvuB1 ARG 281 HB3 -0.18 -0.02 0.27 -0.04 1.80 1.83 2dvuB1 ARG 281 HG2 -0.22 0.03 -0.01 -0.04 1.67 1.42 2dvuB1 ARG 281 HG3 -0.07 -0.18 -0.28 -0.04 1.67 1.10 2dvuB1 ARG 281 HD2 -0.17 -0.03 0.12 -0.04 3.22 3.10 2dvuB1 ARG 281 HD3 -0.36 0.27 0.13 -0.04 3.22 3.22 2dvuB1 ILE 282 H 0.09 0.39 -0.17 -0.55 8.25 8.01 2dvuB1 ILE 282 HA 0.10 0.24 0.94 -0.75 4.18 4.71 2dvuB1 ILE 282 HB 0.14 0.00 0.08 -0.04 1.89 2.06 2dvuB1 ILE 282 HG12 0.10 -0.00 -0.19 -0.04 1.49 1.36 2dvuB1 ILE 282 HG13 0.08 0.14 -0.36 -0.04 1.21 1.03 2dvuB1 ILE 282 HG23 0.19 -0.03 -0.20 -0.04 0.93 0.84 2dvuB1 ILE 282 HD13 0.13 -0.06 -0.31 -0.04 0.88 0.60 2dvuB1 LEU 283 H 0.12 0.61 0.41 -0.55 8.37 8.96 2dvuB1 LEU 283 HA 0.12 0.31 1.08 -0.75 4.35 5.10 2dvuB1 LEU 283 HB2 0.12 -0.16 -0.07 -0.04 1.64 1.50 2dvuB1 LEU 283 HB3 0.14 0.09 -0.01 -0.04 1.64 1.82 2dvuB1 LEU 283 HG 0.12 -0.00 -0.44 -0.04 1.64 1.28 2dvuB1 LEU 283 HD13 0.10 -0.01 -0.23 -0.04 0.93 0.76 2dvuB1 LEU 283 HD23 0.10 0.06 -0.26 -0.04 0.89 0.75 2dvuB1 PHE 284 H 0.12 0.72 0.32 -0.55 8.34 8.96 2dvuB1 PHE 284 HA -0.14 -0.08 0.55 -0.75 4.62 4.19 2dvuB1 PHE 284 HB2 -0.79 -0.01 0.02 -0.04 3.15 2.33 2dvuB1 PHE 284 HB3 -0.21 0.27 0.27 -0.04 3.06 3.35 2dvuB1 PHE 284 HD2 -0.38 0.12 -0.13 -0.04 7.28 6.86 2dvuB1 PHE 284 HE2 0.05 0.03 -0.24 -0.04 7.38 7.18 2dvuB1 PHE 284 HZ 0.01 -0.07 -0.23 -0.04 7.32 7.00 2dvuB1 SER 285 H -0.77 0.35 0.22 -0.55 8.46 7.71 2dvuB1 SER 285 HA -0.36 0.03 0.45 -0.75 4.49 3.86 2dvuB1 SER 285 HB2 -0.02 -0.15 -0.12 -0.04 3.95 3.62 2dvuB1 SER 285 HB3 -0.03 -0.08 0.04 -0.04 3.93 3.82 2dvuB1 THR 286 H -0.09 0.06 0.13 -0.55 8.28 7.82 2dvuB1 THR 286 HA 0.14 0.30 1.11 -0.75 4.39 5.18 2dvuB1 THR 286 HB 0.17 0.04 -0.09 -0.04 4.32 4.41 2dvuB1 THR 286 HG23 -0.09 0.03 -0.15 -0.04 1.22 0.97 2dvuB1 ASP 287 H 0.10 0.22 0.27 -0.55 8.40 8.44 2dvuB1 ASP 287 HA 0.19 0.32 0.42 -0.75 4.63 4.80 2dvuB1 ASP 287 HB2 0.18 -0.19 -0.27 -0.04 2.71 2.40 2dvuB1 ASP 287 HB3 0.27 0.03 0.30 -0.04 2.70 3.26 2dvuB1 TRP 288 H 0.33 -0.07 0.03 -0.55 7.97 7.71 2dvuB1 TRP 288 HA 0.07 0.19 0.49 -0.75 4.62 4.62 2dvuB1 TRP 288 HB2 0.04 -0.04 0.06 -0.04 3.23 3.26 2dvuB1 TRP 288 HB3 0.02 -0.03 0.11 -0.04 3.23 3.28 2dvuB1 TRP 288 HD1 0.00 0.06 -0.19 -0.04 7.22 7.06 2dvuB1 TRP 288 HE1 -0.00 0.13 -0.01 -0.04 10.20 10.28 2dvuB1 TRP 288 HE3 0.01 0.17 0.20 -0.04 7.59 7.93 2dvuB1 TRP 288 HZ2 0.04 -0.02 -0.03 -0.04 7.44 7.39 2dvuB1 TRP 288 HZ3 -0.01 -0.11 0.05 -0.04 7.13 7.02 2dvuB1 TRP 288 HH2 0.03 -0.02 -0.01 -0.04 7.19 7.15 2dvuB1 PRO 289 HA -1.59 0.04 0.34 -0.51 4.44 2.72 2dvuB1 PRO 289 HB2 -1.05 -0.02 0.09 -0.04 2.28 1.27 2dvuB1 PRO 289 HB3 -1.73 0.06 0.01 -0.04 2.02 0.33 2dvuB1 PRO 289 HG2 -1.06 0.01 -0.10 -0.04 2.03 0.84 2dvuB1 PRO 289 HG3 -0.57 0.06 -0.11 -0.04 2.03 1.38 2dvuB1 PRO 289 HD2 -0.43 0.03 0.27 -0.04 3.68 3.51 2dvuB1 PRO 289 HD3 -0.30 0.44 0.10 -0.04 3.65 3.85 2dvuB1 PHE 290 H -0.06 0.47 0.12 -0.55 8.34 8.31 2dvuB1 PHE 290 HA -0.04 0.07 0.55 -0.75 4.62 4.45 2dvuB1 PHE 290 HB2 0.07 0.15 0.11 -0.04 3.15 3.45 2dvuB1 PHE 290 HB3 0.01 -0.03 0.10 -0.04 3.06 3.10 2dvuB1 PHE 290 HD2 0.09 0.09 -0.05 -0.04 7.28 7.36 2dvuB1 PHE 290 HE2 -0.08 0.01 -0.05 -0.04 7.38 7.22 2dvuB1 PHE 290 HZ -0.09 -0.06 -0.03 -0.04 7.32 7.09 2dvuB1 GLU 291 H 0.18 0.16 -0.28 -0.55 8.60 8.12 2dvuB1 GLU 291 HA 0.21 0.16 0.75 -0.75 4.29 4.65 2dvuB1 GLU 291 HB2 0.36 0.02 -0.25 -0.04 2.09 2.18 2dvuB1 GLU 291 HB3 0.49 -0.04 0.00 -0.04 1.99 2.40 2dvuB1 GLU 291 HG2 0.23 -0.03 -0.28 -0.04 2.34 2.22 2dvuB1 GLU 291 HG3 0.17 -0.04 0.11 -0.04 2.34 2.54 2dvuB1 ASN 292 H 0.10 0.15 0.08 -0.55 8.53 8.32 2dvuB1 ASN 292 HA 0.47 0.14 0.54 -0.75 4.76 5.16 2dvuB1 ASN 292 HB2 -0.87 0.04 0.16 -0.04 2.88 2.16 2dvuB1 ASN 292 HB3 -0.24 -0.18 0.01 -0.04 2.79 2.35 2dvuB1 ASN 292 HD21 0.02 0.06 -0.00 -0.04 7.03 7.07 2dvuB1 ASN 292 HD22 -0.26 -0.03 0.01 -0.04 7.74 7.42 2dvuB1 ILE 293 H 0.12 0.22 0.17 -0.55 8.25 8.21 2dvuB1 ILE 293 HA 0.04 0.06 0.39 -0.75 4.18 3.92 2dvuB1 ILE 293 HB -0.38 -0.02 0.09 -0.04 1.89 1.54 2dvuB1 ILE 293 HG12 -0.17 -0.02 0.00 -0.04 1.49 1.27 2dvuB1 ILE 293 HG13 -0.43 -0.04 0.08 -0.04 1.21 0.78 2dvuB1 ILE 293 HG23 -0.11 0.04 -0.20 -0.04 0.93 0.61 2dvuB1 ILE 293 HD13 -1.01 0.03 -0.04 -0.04 0.88 -0.18 2dvuB1 ASP 294 H -0.22 0.07 -0.13 -0.55 8.40 7.58 2dvuB1 ASP 294 HA -0.69 0.18 0.39 -0.75 4.63 3.76 2dvuB1 ASP 294 HB2 -0.10 0.08 0.02 -0.04 2.71 2.67 2dvuB1 ASP 294 HB3 -0.47 0.05 0.05 -0.04 2.70 2.29 2dvuB1 HIS 295 H 0.05 0.03 -0.40 -0.55 8.41 7.55 2dvuB1 HIS 295 HA 0.04 0.08 0.39 -0.75 4.63 4.38 2dvuB1 HIS 295 HB2 0.12 0.14 0.14 -0.04 3.26 3.62 2dvuB1 HIS 295 HB3 0.14 0.03 -0.00 -0.04 3.20 3.33 2dvuB1 HIS 295 HD2 0.07 -0.03 -0.10 -0.04 6.97 6.87 2dvuB1 HIS 295 HE1 0.12 0.04 0.02 -0.04 7.75 7.89 2dvuB1 ALA 296 H -0.11 0.37 -0.16 -0.55 8.40 7.96 2dvuB1 ALA 296 HA -1.28 0.01 0.41 -0.75 4.34 2.73 2dvuB1 ALA 296 HB3 -0.11 0.03 0.07 -0.04 1.41 1.36 2dvuB1 SER 297 H 0.07 0.64 -0.03 -0.55 8.46 8.59 2dvuB1 SER 297 HA 0.20 0.05 0.39 -0.75 4.49 4.38 2dvuB1 SER 297 HB2 0.14 0.01 0.09 -0.04 3.95 4.15 2dvuB1 SER 297 HB3 0.04 -0.08 0.11 -0.04 3.93 3.95 2dvuB1 ASP 298 H 0.07 0.60 -0.09 -0.55 8.40 8.44 2dvuB1 ASP 298 HA 0.07 0.07 0.41 -0.75 4.63 4.43 2dvuB1 ASP 298 HB2 0.11 0.09 0.16 -0.04 2.71 3.03 2dvuB1 ASP 298 HB3 0.09 -0.06 -0.00 -0.04 2.70 2.68 2dvuB1 TRP 299 H 0.26 0.45 -0.23 -0.55 7.97 7.89 2dvuB1 TRP 299 HA 0.05 0.01 0.42 -0.75 4.62 4.34 2dvuB1 TRP 299 HB2 0.07 -0.02 0.12 -0.04 3.23 3.36 2dvuB1 TRP 299 HB3 -0.04 0.15 0.19 -0.04 3.23 3.49 2dvuB1 TRP 299 HD1 0.11 -0.00 -0.02 -0.04 7.22 7.27 2dvuB1 TRP 299 HE1 0.14 -0.23 -0.20 -0.04 10.20 9.86 2dvuB1 TRP 299 HE3 0.23 0.18 0.05 -0.04 7.59 8.02 2dvuB1 TRP 299 HZ2 0.20 -0.05 -0.37 -0.04 7.44 7.18 2dvuB1 TRP 299 HZ3 0.43 0.00 -0.02 -0.04 7.13 7.51 2dvuB1 TRP 299 HH2 0.31 0.02 -0.06 -0.04 7.19 7.42 2dvuB1 PHE 300 H 0.34 0.59 -0.06 -0.55 8.34 8.66 2dvuB1 PHE 300 HA -1.16 -0.08 0.38 -0.75 4.62 3.00 2dvuB1 PHE 300 HB2 0.31 -0.04 0.11 -0.04 3.15 3.49 2dvuB1 PHE 300 HB3 -0.10 0.13 0.10 -0.04 3.06 3.14 2dvuB1 PHE 300 HD2 -0.37 0.02 -0.07 -0.04 7.28 6.82 2dvuB1 PHE 300 HE2 -0.09 0.02 -0.05 -0.04 7.38 7.22 2dvuB1 PHE 300 HZ -0.02 -0.01 0.04 -0.04 7.32 7.30 2dvuB1 ASN 301 H -0.08 0.60 -0.20 -0.55 8.53 8.30 2dvuB1 ASN 301 HA -0.32 0.04 0.44 -0.75 4.76 4.17 2dvuB1 ASN 301 HB2 -0.06 0.03 0.12 -0.04 2.88 2.92 2dvuB1 ASN 301 HB3 -0.10 -0.08 0.03 -0.04 2.79 2.61 2dvuB1 ASN 301 HD21 0.01 0.02 -0.09 -0.04 7.03 6.93 2dvuB1 ASN 301 HD22 0.01 -0.14 -0.07 -0.04 7.74 7.49 2dvuB1 ALA 302 H -0.26 0.31 -0.38 -0.55 8.40 7.53 2dvuB1 ALA 302 HA -0.18 0.21 0.98 -0.75 4.34 4.60 2dvuB1 ALA 302 HB3 -0.07 -0.03 0.06 -0.04 1.41 1.33 2dvuB1 THR 303 H -0.60 0.30 -0.10 -0.55 8.28 7.33 2dvuB1 THR 303 HA -0.23 -0.07 0.39 -0.75 4.39 3.73 2dvuB1 THR 303 HB -1.32 0.10 0.03 -0.04 4.32 3.09 2dvuB1 THR 303 HG23 -0.58 0.06 -0.10 -0.04 1.22 0.56 2dvuB1 SER 304 H -0.03 0.00 0.13 -0.55 8.46 8.01 2dvuB1 SER 304 HA -0.07 0.22 0.53 -0.75 4.49 4.42 2dvuB1 SER 304 HB2 0.02 -0.07 0.22 -0.04 3.95 4.09 2dvuB1 SER 304 HB3 -0.00 0.01 0.12 -0.04 3.93 4.01 2dvuB1 ILE 305 H -0.12 0.60 0.18 -0.55 8.25 8.36 2dvuB1 ILE 305 HA -0.02 0.14 0.81 -0.75 4.18 4.36 2dvuB1 ILE 305 HB -0.01 -0.13 0.07 -0.04 1.89 1.78 2dvuB1 ILE 305 HG12 -0.22 0.15 -0.18 -0.04 1.49 1.21 2dvuB1 ILE 305 HG13 -0.13 0.07 -0.36 -0.04 1.21 0.74 2dvuB1 ILE 305 HG23 0.01 -0.01 -0.33 -0.04 0.93 0.56 2dvuB1 ILE 305 HD13 -0.12 -0.02 -0.21 -0.04 0.88 0.50 2dvuB1 ALA 306 H -0.01 0.10 0.14 -0.55 8.40 8.08 2dvuB1 ALA 306 HA -0.03 0.15 0.53 -0.75 4.34 4.23 2dvuB1 ALA 306 HB3 -0.01 -0.00 0.15 -0.04 1.41 1.51 2dvuB1 GLU 307 H -0.04 0.19 0.22 -0.55 8.60 8.43 2dvuB1 GLU 307 HA -0.08 0.19 0.42 -0.75 4.29 4.06 2dvuB1 GLU 307 HB2 -0.03 -0.05 0.15 -0.04 2.09 2.11 2dvuB1 GLU 307 HB3 -0.05 0.06 0.07 -0.04 1.99 2.03 2dvuB1 GLU 307 HG2 -0.05 -0.03 0.14 -0.04 2.34 2.36 2dvuB1 GLU 307 HG3 -0.05 0.03 0.08 -0.04 2.34 2.35 2dvuB1 ALA 308 H -0.02 0.05 -0.19 -0.55 8.40 7.70 2dvuB1 ALA 308 HA -0.00 0.13 0.41 -0.75 4.34 4.12 2dvuB1 ALA 308 HB3 0.00 0.02 0.06 -0.04 1.41 1.44 2dvuB1 ASP 309 H -0.00 0.12 -0.30 -0.55 8.40 7.66 2dvuB1 ASP 309 HA 0.04 0.09 0.55 -0.75 4.63 4.56 2dvuB1 ASP 309 HB2 0.01 0.07 0.12 -0.04 2.71 2.87 2dvuB1 ASP 309 HB3 0.06 0.04 0.04 -0.04 2.70 2.79 2dvuB1 ARG 310 H -0.04 0.42 -0.17 -0.55 8.46 8.12 2dvuB1 ARG 310 HA -0.03 0.03 0.38 -0.75 4.34 3.97 2dvuB1 ARG 310 HB2 -0.21 0.02 0.04 -0.04 1.90 1.70 2dvuB1 ARG 310 HB3 -0.13 0.07 0.08 -0.04 1.80 1.78 2dvuB1 ARG 310 HG2 -0.40 -0.05 -0.04 -0.04 1.67 1.14 2dvuB1 ARG 310 HG3 -0.98 0.04 0.03 -0.04 1.67 0.71 2dvuB1 ARG 310 HD2 -0.22 -0.06 0.01 -0.04 3.22 2.91 2dvuB1 ARG 310 HD3 -0.46 0.12 0.07 -0.04 3.22 2.91 2dvuB1 VAL 311 H 0.01 0.39 -0.27 -0.55 8.24 7.81 2dvuB1 VAL 311 HA 0.04 0.11 0.44 -0.75 4.13 3.97 2dvuB1 VAL 311 HB 0.02 0.13 0.17 -0.04 2.12 2.39 2dvuB1 VAL 311 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 2dvuB1 VAL 311 HG23 -0.01 0.04 0.05 -0.04 0.95 0.98 2dvuB1 LYS 312 H 0.06 0.32 -0.13 -0.55 8.42 8.11 2dvuB1 LYS 312 HA 0.06 -0.09 0.51 -0.75 4.32 4.05 2dvuB1 LYS 312 HB2 0.07 0.01 0.20 -0.04 1.87 2.11 2dvuB1 LYS 312 HB3 0.07 0.07 0.00 -0.04 1.79 1.89 2dvuB1 LYS 312 HG2 0.04 -0.04 0.03 -0.04 1.46 1.45 2dvuB1 LYS 312 HG3 0.04 0.21 0.11 -0.04 1.46 1.78 2dvuB1 LYS 312 HD2 0.04 0.05 -0.04 -0.04 1.69 1.71 2dvuB1 LYS 312 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 2dvuB1 LYS 312 HE2 0.03 -0.05 -0.16 -0.04 2.99 2.77 2dvuB1 LYS 312 HE3 0.05 0.03 -0.09 -0.04 2.99 2.94 2dvuB1 ILE 313 H 0.16 0.74 0.08 -0.55 8.25 8.67 2dvuB1 ILE 313 HA 0.14 0.33 0.53 -0.75 4.18 4.43 2dvuB1 ILE 313 HB 0.44 0.02 0.08 -0.04 1.89 2.40 2dvuB1 ILE 313 HG12 0.16 0.26 0.12 -0.04 1.49 1.98 2dvuB1 ILE 313 HG13 0.15 -0.00 0.16 -0.04 1.21 1.47 2dvuB1 ILE 313 HG23 0.18 -0.03 -0.33 -0.04 0.93 0.70 2dvuB1 ILE 313 HD13 0.20 -0.07 -0.06 -0.04 0.88 0.91 2dvuB1 GLY 314 H 0.26 0.51 -0.30 -0.55 8.43 8.36 2dvuB1 GLY 314 HA2 -0.20 -0.05 0.54 -0.51 4.01 3.80 2dvuB1 GLY 314 HA3 0.14 0.12 0.34 -0.51 4.01 4.10 2dvuB1 ARG 315 H 0.08 0.32 -0.20 -0.55 8.46 8.10 2dvuB1 ARG 315 HA 0.05 0.07 0.98 -0.75 4.34 4.69 2dvuB1 ARG 315 HB2 0.01 0.14 -0.19 -0.04 1.90 1.82 2dvuB1 ARG 315 HB3 0.03 0.00 0.12 -0.04 1.80 1.91 2dvuB1 ARG 315 HG2 0.03 -0.10 -0.34 -0.04 1.67 1.22 2dvuB1 ARG 315 HG3 0.01 0.08 0.04 -0.04 1.67 1.77 2dvuB1 ARG 315 HD2 -0.00 0.13 0.03 -0.04 3.22 3.34 2dvuB1 ARG 315 HD3 0.01 -0.10 -0.00 -0.04 3.22 3.09 2dvuB1 THR 316 H 0.05 0.37 0.26 -0.55 8.28 8.41 2dvuB1 THR 316 HA 0.04 0.06 0.42 -0.75 4.39 4.16 2dvuB1 THR 316 HB 0.03 0.02 0.07 -0.04 4.32 4.39 2dvuB1 THR 316 HG23 0.03 0.02 0.02 -0.04 1.22 1.24 2dvuB1 ASN 317 H 0.07 0.65 0.05 -0.55 8.53 8.76 2dvuB1 ASN 317 HA 0.05 0.05 0.47 -0.75 4.76 4.58 2dvuB1 ASN 317 HB2 0.09 0.06 0.07 -0.04 2.88 3.07 2dvuB1 ASN 317 HB3 0.08 0.05 -0.08 -0.04 2.79 2.80 2dvuB1 ASN 317 HD21 0.09 0.05 0.01 -0.04 7.03 7.13 2dvuB1 ASN 317 HD22 0.11 0.43 -0.01 -0.04 7.74 8.22 2dvuB1 ALA 318 H 0.10 0.20 -0.20 -0.55 8.40 7.96 2dvuB1 ALA 318 HA 0.20 0.07 0.38 -0.75 4.34 4.23 2dvuB1 ALA 318 HB3 0.19 0.04 -0.01 -0.04 1.41 1.58 2dvuB1 ARG 319 H 0.09 0.42 -0.11 -0.55 8.46 8.30 2dvuB1 ARG 319 HA 0.11 0.03 0.37 -0.75 4.34 4.09 2dvuB1 ARG 319 HB2 0.05 0.02 0.08 -0.04 1.90 2.00 2dvuB1 ARG 319 HB3 0.04 -0.01 -0.01 -0.04 1.80 1.79 2dvuB1 ARG 319 HG2 0.04 -0.02 -0.03 -0.04 1.67 1.61 2dvuB1 ARG 319 HG3 0.05 0.21 -0.02 -0.04 1.67 1.87 2dvuB1 ARG 319 HD2 0.01 0.03 -0.05 -0.04 3.22 3.17 2dvuB1 ARG 319 HD3 0.02 -0.05 -0.08 -0.04 3.22 3.07 2dvuB1 ARG 320 H 0.05 0.47 -0.29 -0.55 8.46 8.14 2dvuB1 ARG 320 HA 0.02 0.03 0.46 -0.75 4.34 4.09 2dvuB1 ARG 320 HB2 0.02 0.13 0.22 -0.04 1.90 2.23 2dvuB1 ARG 320 HB3 0.01 -0.03 0.02 -0.04 1.80 1.75 2dvuB1 ARG 320 HG2 0.02 -0.07 0.03 -0.04 1.67 1.61 2dvuB1 ARG 320 HG3 0.03 0.27 0.12 -0.04 1.67 2.05 2dvuB1 ARG 320 HD2 0.02 -0.01 0.01 -0.04 3.22 3.19 2dvuB1 ARG 320 HD3 0.02 -0.11 -0.02 -0.04 3.22 3.08 2dvuB1 LEU 321 H -0.04 0.58 -0.01 -0.55 8.37 8.36 2dvuB1 LEU 321 HA -0.19 0.04 0.37 -0.75 4.35 3.82 2dvuB1 LEU 321 HB2 -0.29 0.03 0.09 -0.04 1.64 1.42 2dvuB1 LEU 321 HB3 -0.37 -0.02 0.12 -0.04 1.64 1.33 2dvuB1 LEU 321 HG -1.15 0.03 -0.23 -0.04 1.64 0.24 2dvuB1 LEU 321 HD13 -0.42 0.00 -0.00 -0.04 0.93 0.47 2dvuB1 LEU 321 HD23 -0.68 -0.03 -0.14 -0.04 0.89 -0.01 2dvuB1 PHE 322 H 0.08 0.52 -0.23 -0.55 8.34 8.15 2dvuB1 PHE 322 HA 0.02 0.24 0.81 -0.75 4.62 4.94 2dvuB1 PHE 322 HB2 -0.01 -0.00 0.02 -0.04 3.15 3.12 2dvuB1 PHE 322 HB3 -0.01 -0.02 0.14 -0.04 3.06 3.13 2dvuB1 PHE 322 HD2 0.03 0.25 0.05 -0.04 7.28 7.57 2dvuB1 PHE 322 HE2 0.26 -0.05 -0.11 -0.04 7.38 7.44 2dvuB1 PHE 322 HZ 0.37 -0.09 -0.15 -0.04 7.32 7.40 2dvuB1 LYS 323 H 0.03 0.37 -0.57 -0.55 8.42 7.69 2dvuB1 LYS 323 HA 0.03 0.03 0.33 -0.75 4.32 3.96 2dvuB1 LYS 323 HB2 0.06 0.13 -0.03 -0.04 1.87 1.99 2dvuB1 LYS 323 HB3 0.04 -0.12 0.19 -0.04 1.79 1.86 2dvuB1 LYS 323 HG2 0.01 -0.04 0.04 -0.04 1.46 1.44 2dvuB1 LYS 323 HG3 0.01 0.11 -0.16 -0.04 1.46 1.38 2dvuB1 LYS 323 HD2 0.04 0.05 -0.00 -0.04 1.69 1.73 2dvuB1 LYS 323 HD3 0.03 -0.13 0.03 -0.04 1.68 1.57 2dvuB1 LYS 323 HE2 0.02 -0.06 0.04 -0.04 2.99 2.96 2dvuB1 LYS 323 HE3 0.01 -0.09 0.03 -0.04 2.99 2.90 2dvuB1 LEU 324 H 0.07 0.51 -0.12 -0.55 8.37 8.29 2dvuB1 LEU 324 HA 0.04 0.22 0.46 -0.75 4.35 4.32 2dvuB1 LEU 324 HB2 0.05 -0.09 0.06 -0.04 1.64 1.62 2dvuB1 LEU 324 HB3 0.02 -0.04 0.01 -0.04 1.64 1.59 2dvuB1 LEU 324 HG 0.14 0.04 -0.23 -0.04 1.64 1.54 2dvuB1 LEU 324 HD13 0.01 -0.04 -0.13 -0.04 0.93 0.73 2dvuB1 LEU 324 HD23 0.02 0.03 -0.12 -0.04 0.89 0.78