============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 1 1.000 38.361 54.366 74.928 -99.200 -91.000 PHE 49 1.000 34.210 50.364 75.166 -99.200 -91.000 HIS 62 0.900 34.199 34.096 93.773 -99.200 -91.000 TYR 72 0.840 45.639 44.575 96.175 -99.200 -91.000 HIS 77 0.900 42.761 52.206 89.694 -99.200 -91.000 TRP 83 1.040 39.618 41.630 107.702 -99.200 -91.000 TRP6 83 1.020 41.078 39.801 107.999 -99.200 -91.000 PHE 88 1.000 23.894 30.369 112.081 -99.200 -91.000 TYR 91 0.840 43.230 35.694 111.855 -99.200 -91.000 TYR 115 0.840 36.778 33.973 103.297 -99.200 -91.000 TYR 118 0.840 43.056 40.210 97.148 -99.200 -91.000 TYR 142 0.840 26.307 53.212 73.520 -99.200 -91.000 PHE 147 1.000 30.053 36.711 62.478 -99.200 -91.000 TYR 149 0.840 30.102 33.874 56.821 -99.200 -91.000 HIS 168 0.900 29.753 52.884 60.218 -99.200 -91.000 TYR 171 0.840 36.010 43.631 54.595 -99.200 -91.000 TRP 182 1.040 23.301 39.670 73.987 -99.200 -91.000 TRP6 182 1.020 24.125 40.779 75.904 -99.200 -91.000 HIS 194 0.900 24.570 23.737 63.843 -99.200 -91.000 TYR 197 0.840 21.503 23.700 74.010 -99.200 -91.000 HIS 205 0.900 24.263 40.767 92.801 -99.200 -91.000 PHE 213 1.000 22.327 43.890 105.981 -99.200 -91.000 TYR 220 0.840 29.160 32.467 100.752 -99.200 -91.000 PHE 221 1.000 23.297 36.031 104.652 -99.200 -91.000 PHE 230 1.000 29.425 35.618 98.418 -99.200 -91.000 TYR 239 0.840 27.500 44.475 96.594 -99.200 -91.000 PHE 246 1.000 15.517 28.496 81.313 -99.200 -91.000 TYR 247 0.840 16.388 36.551 81.369 -99.200 -91.000 TYR 262 0.840 15.856 33.429 97.430 -99.200 -91.000 TYR 269 0.840 17.094 31.776 109.005 -99.200 -91.000 PHE 270 1.000 22.847 39.816 108.737 -99.200 -91.000 TRP 284 1.040 23.755 44.312 90.075 -99.200 -91.000 TRP6 284 1.020 24.399 45.195 92.165 -99.200 -91.000 HIS 292 0.900 20.905 21.634 78.497 -99.200 -91.000 PHE 297 1.000 31.081 26.491 72.449 -99.200 -91.000 PHE 298 1.000 39.011 26.790 68.366 -99.200 -91.000 TYR 314 0.840 41.163 39.914 83.631 -99.200 -91.000 PHE 352 1.000 45.361 53.066 95.702 -99.200 -91.000 PHE 355 1.000 47.210 57.381 93.566 -99.200 -91.000 PHE 368 1.000 39.681 71.186 92.148 -99.200 -91.000 TYR 380 0.840 37.691 58.902 87.537 -99.200 -91.000 HIS 386 0.900 45.313 61.998 82.225 -99.200 -91.000 TYR 390 0.840 39.615 66.496 80.576 -99.200 -91.000 TYR 392 0.840 43.866 74.867 87.198 -99.200 -91.000 HIS 400 0.900 26.674 79.086 81.200 -99.200 -91.000 TYR 401 0.840 26.686 73.902 80.664 -99.200 -91.000 TYR 413 0.840 39.931 60.171 82.736 -99.200 -91.000 PHE 425 1.000 29.767 60.922 85.156 -99.200 -91.000 PHE 426 1.000 24.260 60.827 86.339 -99.200 -91.000 PHE 434 1.000 24.333 49.195 89.257 -99.200 -91.000 PHE 435 1.000 27.321 49.769 94.590 -99.200 -91.000 HIS 441 0.900 16.482 59.649 91.446 -99.200 -91.000 TRP 443 1.040 24.731 66.489 91.396 -99.200 -91.000 TRP6 443 1.020 24.762 68.838 91.468 -99.200 -91.000 TRP 450 1.040 28.780 68.236 79.969 -99.200 -91.000 TRP6 450 1.020 30.590 69.749 79.795 -99.200 -91.000 PHE 454 1.000 28.900 63.626 73.821 -99.200 -91.000 TRP 456 1.040 23.315 64.399 72.803 -99.200 -91.000 TRP6 456 1.020 22.781 63.978 75.058 -99.200 -91.000 PHE 464 1.000 21.637 59.486 73.884 -99.200 -91.000 PHE 479 1.000 9.053 52.424 84.215 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3da1A1 PHE 2 HA 0.02 -0.06 0.11 -0.75 4.62 3.94 3da1A1 PHE 2 HB2 -0.02 -0.02 0.04 -0.04 3.15 3.11 3da1A1 PHE 2 HB3 -0.04 0.04 0.07 -0.04 3.06 3.09 3da1A1 PHE 2 HD2 -0.02 0.13 -0.11 -0.04 7.28 7.24 3da1A1 PHE 2 HE2 -0.03 -0.01 -0.06 -0.04 7.38 7.24 3da1A1 PHE 2 HZ -0.51 -0.06 -0.08 -0.04 7.32 6.63 3da1A1 SER 3 H 0.01 0.04 0.12 -0.55 8.46 8.08 3da1A1 SER 3 HA -0.10 0.51 0.98 -0.75 4.49 5.13 3da1A1 SER 3 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.04 3da1A1 SER 3 HB3 0.01 0.17 0.11 -0.04 3.93 4.19 3da1A1 ALA 4 H 0.01 0.62 0.23 -0.55 8.40 8.71 3da1A1 ALA 4 HA -0.07 0.06 0.57 -0.75 4.34 4.15 3da1A1 ALA 4 HB3 -0.04 0.04 -0.00 -0.04 1.41 1.37 3da1A1 LYS 5 H 0.05 0.09 -0.47 -0.55 8.42 7.54 3da1A1 LYS 5 HA 0.12 0.23 0.82 -0.75 4.32 4.74 3da1A1 LYS 5 HB2 0.04 0.00 -0.04 -0.04 1.87 1.83 3da1A1 LYS 5 HB3 0.06 0.03 0.12 -0.04 1.79 1.97 3da1A1 LYS 5 HG2 0.33 0.09 -0.14 -0.04 1.46 1.71 3da1A1 LYS 5 HG3 0.14 -0.06 -0.12 -0.04 1.46 1.38 3da1A1 LYS 5 HD2 -0.16 -0.02 -0.05 -0.04 1.69 1.42 3da1A1 LYS 5 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 3da1A1 LYS 5 HE2 -0.06 -0.05 0.04 -0.04 2.99 2.88 3da1A1 LYS 5 HE3 -0.25 0.25 0.05 -0.04 2.99 2.99 3da1A1 LYS 6 H 0.01 0.31 -0.24 -0.55 8.42 7.95 3da1A1 LYS 6 HA 0.02 0.18 0.87 -0.75 4.32 4.64 3da1A1 LYS 6 HB2 0.02 0.11 0.06 -0.04 1.87 2.02 3da1A1 LYS 6 HB3 0.02 -0.02 0.14 -0.04 1.79 1.89 3da1A1 LYS 6 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.42 3da1A1 LYS 6 HG3 0.02 -0.04 -0.28 -0.04 1.46 1.11 3da1A1 LYS 6 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 3da1A1 LYS 6 HD3 0.03 0.07 0.00 -0.04 1.68 1.74 3da1A1 LYS 6 HE2 0.02 -0.06 0.00 -0.04 2.99 2.92 3da1A1 LYS 6 HE3 0.03 0.03 -0.00 -0.04 2.99 3.01 3da1A1 ARG 7 H -0.01 0.21 -0.25 -0.55 8.46 7.86 3da1A1 ARG 7 HA -0.01 0.16 0.34 -0.75 4.34 4.08 3da1A1 ARG 7 HB2 -0.02 -0.02 0.04 -0.04 1.90 1.86 3da1A1 ARG 7 HB3 -0.03 0.00 -0.05 -0.04 1.80 1.68 3da1A1 ARG 7 HG2 -0.04 0.05 0.05 -0.04 1.67 1.68 3da1A1 ARG 7 HG3 -0.05 0.00 0.04 -0.04 1.67 1.63 3da1A1 ARG 7 HD2 -0.09 0.03 0.05 -0.04 3.22 3.17 3da1A1 ARG 7 HD3 -0.08 0.05 0.03 -0.04 3.22 3.18 3da1A1 ASP 8 H 0.00 0.17 -0.23 -0.55 8.40 7.79 3da1A1 ASP 8 HA -0.00 0.06 0.38 -0.75 4.63 4.31 3da1A1 ASP 8 HB2 0.02 0.03 0.00 -0.04 2.71 2.72 3da1A1 ASP 8 HB3 0.02 0.02 0.01 -0.04 2.70 2.72 3da1A1 LYS 9 H 0.01 0.21 -0.35 -0.55 8.42 7.74 3da1A1 LYS 9 HA 0.01 0.05 0.46 -0.75 4.32 4.10 3da1A1 LYS 9 HB2 0.01 -0.10 0.08 -0.04 1.87 1.83 3da1A1 LYS 9 HB3 0.02 0.15 0.04 -0.04 1.79 1.95 3da1A1 LYS 9 HG2 0.02 0.05 0.04 -0.04 1.46 1.52 3da1A1 LYS 9 HG3 0.02 -0.03 0.05 -0.04 1.46 1.45 3da1A1 LYS 9 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 3da1A1 LYS 9 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3da1A1 LYS 9 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 3da1A1 LYS 9 HE3 0.01 -0.02 0.01 -0.04 2.99 2.96 3da1A1 CYS 10 H 0.00 0.30 -0.36 -0.55 8.50 7.89 3da1A1 CYS 10 HA 0.03 0.15 0.77 -0.75 4.58 4.77 3da1A1 CYS 10 HB2 0.02 -0.03 0.10 -0.04 2.97 3.02 3da1A1 CYS 10 HB3 0.04 0.02 0.02 -0.04 2.97 3.01 3da1A1 ILE 11 H -0.03 0.34 -0.03 -0.55 8.25 7.98 3da1A1 ILE 11 HA -0.08 0.11 0.54 -0.75 4.18 4.00 3da1A1 ILE 11 HB -0.10 -0.01 0.13 -0.04 1.89 1.87 3da1A1 ILE 11 HG12 -0.21 -0.00 -0.09 -0.04 1.49 1.14 3da1A1 ILE 11 HG13 -0.09 0.21 -0.05 -0.04 1.21 1.23 3da1A1 ILE 11 HG23 -0.47 -0.01 -0.18 -0.04 0.93 0.23 3da1A1 ILE 11 HD13 -0.22 -0.04 -0.15 -0.04 0.88 0.43 3da1A1 GLY 12 H -0.01 0.41 -0.02 -0.55 8.43 8.27 3da1A1 GLY 12 HA2 0.03 0.12 0.39 -0.51 4.01 4.03 3da1A1 GLY 12 HA3 0.02 -0.03 0.26 -0.51 4.01 3.76 3da1A1 GLU 13 H 0.01 0.08 -1.24 -0.55 8.60 6.90 3da1A1 GLU 13 HA 0.02 0.08 0.57 -0.75 4.29 4.20 3da1A1 GLU 13 HB2 0.02 0.41 0.13 -0.04 2.09 2.61 3da1A1 GLU 13 HB3 0.02 0.10 0.10 -0.04 1.99 2.17 3da1A1 GLU 13 HG2 0.02 0.01 0.08 -0.04 2.34 2.41 3da1A1 GLU 13 HG3 0.02 -0.09 0.10 -0.04 2.34 2.32 3da1A1 SER 15 HA 0.08 -0.11 0.24 -0.75 4.49 3.95 3da1A1 SER 15 HB2 0.05 -0.00 0.13 -0.04 3.95 4.09 3da1A1 SER 15 HB3 0.05 -0.06 0.05 -0.04 3.93 3.93 3da1A1 GLU 16 H 0.03 0.21 -0.17 -0.55 8.60 8.13 3da1A1 GLU 16 HA 0.01 0.07 0.79 -0.75 4.29 4.40 3da1A1 GLU 16 HB2 0.02 0.28 -0.19 -0.04 2.09 2.16 3da1A1 GLU 16 HB3 0.02 -0.02 0.04 -0.04 1.99 1.98 3da1A1 GLU 16 HG2 0.01 -0.07 -0.08 -0.04 2.34 2.16 3da1A1 GLU 16 HG3 0.01 -0.07 0.03 -0.04 2.34 2.27 3da1A1 LYS 17 H 0.02 0.34 0.20 -0.55 8.42 8.42 3da1A1 LYS 17 HA 0.01 -0.02 0.58 -0.75 4.32 4.14 3da1A1 LYS 17 HB2 0.02 0.02 0.02 -0.04 1.87 1.89 3da1A1 LYS 17 HB3 0.01 -0.05 0.13 -0.04 1.79 1.85 3da1A1 LYS 17 HG2 0.02 0.48 0.28 -0.04 1.46 2.20 3da1A1 LYS 17 HG3 0.02 -0.07 0.12 -0.04 1.46 1.49 3da1A1 LYS 17 HD2 0.01 -0.08 0.03 -0.04 1.69 1.62 3da1A1 LYS 17 HD3 0.02 0.05 0.06 -0.04 1.68 1.76 3da1A1 LYS 17 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 3da1A1 LYS 17 HE3 0.02 -0.02 -0.11 -0.04 2.99 2.84 3da1A1 GLN 18 H 0.01 0.06 0.17 -0.55 8.47 8.17 3da1A1 GLN 18 HA 0.05 0.04 0.33 -0.75 4.36 4.03 3da1A1 GLN 18 HB2 0.01 -0.02 0.13 -0.04 2.15 2.23 3da1A1 GLN 18 HB3 0.02 -0.03 0.04 -0.04 2.02 2.01 3da1A1 GLN 18 HG2 0.06 0.02 -0.06 -0.04 2.40 2.37 3da1A1 GLN 18 HG3 0.02 -0.05 -0.04 -0.04 2.39 2.27 3da1A1 GLN 18 HE21 0.04 0.00 -0.09 -0.04 6.97 6.88 3da1A1 GLN 18 HE22 0.04 -0.05 -0.08 -0.04 7.69 7.56 3da1A1 LEU 19 H 0.06 0.29 0.22 -0.55 8.37 8.40 3da1A1 LEU 19 HA 0.03 0.15 0.69 -0.75 4.35 4.47 3da1A1 LEU 19 HB2 0.05 0.23 0.23 -0.04 1.64 2.12 3da1A1 LEU 19 HB3 0.04 -0.11 -0.16 -0.04 1.64 1.36 3da1A1 LEU 19 HG 0.03 0.02 -0.15 -0.04 1.64 1.50 3da1A1 LEU 19 HD13 0.03 0.03 -0.11 -0.04 0.93 0.83 3da1A1 LEU 19 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.79 3da1A1 ASP 20 H 0.02 0.47 0.30 -0.55 8.40 8.65 3da1A1 ASP 20 HA 0.03 0.03 0.62 -0.75 4.63 4.56 3da1A1 ASP 20 HB2 0.02 0.09 0.12 -0.04 2.71 2.90 3da1A1 ASP 20 HB3 0.02 -0.03 -0.05 -0.04 2.70 2.60 3da1A1 LEU 21 H 0.02 0.54 0.12 -0.55 8.37 8.50 3da1A1 LEU 21 HA 0.03 0.29 0.92 -0.75 4.35 4.83 3da1A1 LEU 21 HB2 0.02 0.02 -0.23 -0.04 1.64 1.41 3da1A1 LEU 21 HB3 0.02 0.05 -0.17 -0.04 1.64 1.49 3da1A1 LEU 21 HG 0.02 -0.03 -0.46 -0.04 1.64 1.13 3da1A1 LEU 21 HD13 0.02 -0.03 -0.18 -0.04 0.93 0.71 3da1A1 LEU 21 HD23 0.02 -0.01 -0.19 -0.04 0.89 0.67 3da1A1 LEU 22 H 0.03 0.69 0.27 -0.55 8.37 8.82 3da1A1 LEU 22 HA 0.03 0.28 0.95 -0.75 4.35 4.86 3da1A1 LEU 22 HB2 0.03 0.06 -0.20 -0.04 1.64 1.49 3da1A1 LEU 22 HB3 0.03 0.01 0.00 -0.04 1.64 1.64 3da1A1 LEU 22 HG 0.03 -0.06 -0.43 -0.04 1.64 1.13 3da1A1 LEU 22 HD13 0.02 0.04 -0.25 -0.04 0.93 0.69 3da1A1 LEU 22 HD23 0.01 -0.01 -0.25 -0.04 0.89 0.60 3da1A1 VAL 23 H 0.02 0.72 0.32 -0.55 8.24 8.75 3da1A1 VAL 23 HA 0.03 0.24 1.12 -0.75 4.13 4.77 3da1A1 VAL 23 HB 0.02 -0.03 -0.06 -0.04 2.12 2.01 3da1A1 VAL 23 HG13 0.02 0.04 0.03 -0.04 0.97 1.02 3da1A1 VAL 23 HG23 0.02 -0.03 -0.21 -0.04 0.95 0.69 3da1A1 ILE 24 H 0.04 0.63 0.31 -0.55 8.25 8.68 3da1A1 ILE 24 HA -0.01 0.20 0.82 -0.75 4.18 4.44 3da1A1 ILE 24 HB 0.03 -0.22 0.20 -0.04 1.89 1.86 3da1A1 ILE 24 HG12 0.08 0.41 0.13 -0.04 1.49 2.07 3da1A1 ILE 24 HG13 0.10 -0.05 -0.06 -0.04 1.21 1.17 3da1A1 ILE 24 HG23 -0.07 0.00 -0.03 -0.04 0.93 0.80 3da1A1 ILE 24 HD13 0.02 -0.01 -0.28 -0.04 0.88 0.58 3da1A1 GLY 25 H -0.02 0.59 0.09 -0.55 8.43 8.55 3da1A1 GLY 25 HA2 -0.06 -0.08 0.40 -0.51 4.01 3.76 3da1A1 GLY 25 HA3 0.00 0.38 0.85 -0.51 4.01 4.73 3da1A1 GLY 26 H -0.02 0.15 0.09 -0.55 8.43 8.10 3da1A1 GLY 26 HA2 0.14 0.28 0.63 -0.51 4.01 4.55 3da1A1 GLY 26 HA3 0.23 0.04 0.29 -0.51 4.01 4.06 3da1A1 GLY 27 H 0.03 0.07 -0.38 -0.55 8.43 7.61 3da1A1 GLY 27 HA2 0.03 0.11 0.51 -0.51 4.01 4.15 3da1A1 GLY 27 HA3 0.04 -0.01 0.35 -0.51 4.01 3.88 3da1A1 ILE 28 H -0.01 0.13 0.17 -0.55 8.25 7.99 3da1A1 ILE 28 HA -0.14 0.21 0.47 -0.75 4.18 3.96 3da1A1 ILE 28 HB -0.11 0.05 0.17 -0.04 1.89 1.97 3da1A1 ILE 28 HG12 -0.25 0.06 0.05 -0.04 1.49 1.31 3da1A1 ILE 28 HG13 -0.52 -0.01 0.03 -0.04 1.21 0.68 3da1A1 ILE 28 HG23 -0.01 -0.02 0.01 -0.04 0.93 0.87 3da1A1 ILE 28 HD13 -0.42 0.02 -0.04 -0.04 0.88 0.40 3da1A1 THR 29 H 0.01 -0.03 -0.13 -0.55 8.28 7.58 3da1A1 THR 29 HA 0.06 0.21 0.45 -0.75 4.39 4.36 3da1A1 THR 29 HB 0.03 -0.07 0.11 -0.04 4.32 4.35 3da1A1 THR 29 HG23 0.02 0.04 -0.08 -0.04 1.22 1.16 3da1A1 GLY 30 H 0.02 -0.04 -0.22 -0.55 8.43 7.64 3da1A1 GLY 30 HA2 0.02 -0.01 0.33 -0.51 4.01 3.84 3da1A1 GLY 30 HA3 0.02 0.47 0.24 -0.51 4.01 4.23 3da1A1 ALA 31 H -0.02 0.47 -0.31 -0.55 8.40 8.00 3da1A1 ALA 31 HA -0.06 0.04 0.32 -0.75 4.34 3.89 3da1A1 ALA 31 HB3 -0.10 0.02 0.05 -0.04 1.41 1.34 3da1A1 GLY 32 H -0.01 0.31 -0.46 -0.55 8.43 7.72 3da1A1 GLY 32 HA2 0.09 0.00 0.32 -0.51 4.01 3.92 3da1A1 GLY 32 HA3 0.14 0.07 0.30 -0.51 4.01 4.00 3da1A1 ILE 33 H 0.03 0.57 -0.13 -0.55 8.25 8.17 3da1A1 ILE 33 HA 0.02 -0.00 0.38 -0.75 4.18 3.83 3da1A1 ILE 33 HB 0.01 0.08 0.05 -0.04 1.89 1.99 3da1A1 ILE 33 HG12 0.02 0.41 0.08 -0.04 1.49 1.96 3da1A1 ILE 33 HG13 0.01 -0.12 -0.07 -0.04 1.21 0.99 3da1A1 ILE 33 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 3da1A1 ILE 33 HD13 0.02 -0.04 0.02 -0.04 0.88 0.83 3da1A1 ALA 34 H 0.00 0.65 -0.14 -0.55 8.40 8.37 3da1A1 ALA 34 HA -0.00 -0.03 0.24 -0.75 4.34 3.78 3da1A1 ALA 34 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.35 3da1A1 LEU 35 H -0.02 0.65 -0.18 -0.55 8.37 8.28 3da1A1 LEU 35 HA -0.03 0.03 0.42 -0.75 4.35 4.01 3da1A1 LEU 35 HB2 -0.03 0.10 0.13 -0.04 1.64 1.80 3da1A1 LEU 35 HB3 0.01 0.02 0.14 -0.04 1.64 1.77 3da1A1 LEU 35 HG 0.00 -0.06 -0.19 -0.04 1.64 1.35 3da1A1 LEU 35 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 3da1A1 LEU 35 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 3da1A1 ASP 36 H 0.02 0.49 -0.07 -0.55 8.40 8.30 3da1A1 ASP 36 HA 0.00 -0.04 0.29 -0.75 4.63 4.12 3da1A1 ASP 36 HB2 0.01 0.01 0.06 -0.04 2.71 2.74 3da1A1 ASP 36 HB3 0.01 0.06 0.07 -0.04 2.70 2.79 3da1A1 ALA 37 H 0.01 0.75 -0.12 -0.55 8.40 8.49 3da1A1 ALA 37 HA 0.01 -0.04 0.32 -0.75 4.34 3.87 3da1A1 ALA 37 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.35 3da1A1 GLN 38 H -0.01 0.53 -0.22 -0.55 8.47 8.22 3da1A1 GLN 38 HA -0.00 0.05 0.33 -0.75 4.36 3.98 3da1A1 GLN 38 HB2 -0.02 0.12 0.17 -0.04 2.15 2.37 3da1A1 GLN 38 HB3 -0.02 0.09 0.15 -0.04 2.02 2.20 3da1A1 GLN 38 HG2 -0.03 0.04 -0.09 -0.04 2.40 2.27 3da1A1 GLN 38 HG3 -0.02 0.06 -0.18 -0.04 2.39 2.21 3da1A1 GLN 38 HE21 -0.00 -0.08 -0.10 -0.04 6.97 6.75 3da1A1 GLN 38 HE22 -0.01 0.10 0.00 -0.04 7.69 7.74 3da1A1 VAL 39 H -0.01 0.55 -0.21 -0.55 8.24 8.02 3da1A1 VAL 39 HA -0.01 0.11 0.54 -0.75 4.13 4.01 3da1A1 VAL 39 HB -0.01 -0.08 0.13 -0.04 2.12 2.13 3da1A1 VAL 39 HG13 -0.01 0.12 -0.01 -0.04 0.97 1.02 3da1A1 VAL 39 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.86 3da1A1 ARG 40 H -0.00 0.34 -0.71 -0.55 8.46 7.53 3da1A1 ARG 40 HA -0.00 0.16 0.80 -0.75 4.34 4.54 3da1A1 ARG 40 HB2 0.00 0.08 0.02 -0.04 1.90 1.96 3da1A1 ARG 40 HB3 0.00 -0.07 0.07 -0.04 1.80 1.75 3da1A1 ARG 40 HG2 -0.00 0.09 -0.20 -0.04 1.67 1.51 3da1A1 ARG 40 HG3 -0.00 0.25 -0.22 -0.04 1.67 1.66 3da1A1 ARG 40 HD2 0.00 -0.03 -0.12 -0.04 3.22 3.04 3da1A1 ARG 40 HD3 0.00 0.18 -0.27 -0.04 3.22 3.09 3da1A1 GLY 41 H -0.00 0.41 -0.05 -0.55 8.43 8.24 3da1A1 GLY 41 HA2 0.00 0.04 0.31 -0.51 4.01 3.85 3da1A1 GLY 41 HA3 0.00 0.09 0.61 -0.51 4.01 4.21 3da1A1 ILE 42 H 0.00 0.39 -0.19 -0.55 8.25 7.89 3da1A1 ILE 42 HA 0.01 0.08 0.61 -0.75 4.18 4.12 3da1A1 ILE 42 HB 0.01 -0.03 -0.02 -0.04 1.89 1.81 3da1A1 ILE 42 HG12 0.01 0.03 -0.18 -0.04 1.49 1.31 3da1A1 ILE 42 HG13 0.01 0.05 -0.21 -0.04 1.21 1.01 3da1A1 ILE 42 HG23 0.02 -0.02 -0.23 -0.04 0.93 0.66 3da1A1 ILE 42 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.75 3da1A1 GLN 43 H 0.01 0.24 0.12 -0.55 8.47 8.29 3da1A1 GLN 43 HA 0.00 0.10 0.34 -0.75 4.36 4.05 3da1A1 GLN 43 HB2 0.01 0.04 0.21 -0.04 2.15 2.37 3da1A1 GLN 43 HB3 0.02 -0.18 0.25 -0.04 2.02 2.06 3da1A1 GLN 43 HG2 0.01 -0.01 0.04 -0.04 2.40 2.40 3da1A1 GLN 43 HG3 0.01 0.08 -0.03 -0.04 2.39 2.41 3da1A1 GLN 43 HE21 0.00 0.01 0.03 -0.04 6.97 6.97 3da1A1 GLN 43 HE22 0.01 -0.06 0.04 -0.04 7.69 7.64 3da1A1 THR 44 H 0.00 0.18 0.25 -0.55 8.28 8.16 3da1A1 THR 44 HA 0.02 0.24 1.16 -0.75 4.39 5.05 3da1A1 THR 44 HB -0.00 0.00 0.06 -0.04 4.32 4.34 3da1A1 THR 44 HG23 0.01 -0.04 -0.22 -0.04 1.22 0.93 3da1A1 GLY 45 H 0.02 0.73 0.52 -0.55 8.43 9.15 3da1A1 GLY 45 HA2 0.02 0.31 1.03 -0.51 4.01 4.87 3da1A1 GLY 45 HA3 0.03 -0.00 0.36 -0.51 4.01 3.89 3da1A1 LEU 46 H 0.05 0.60 0.33 -0.55 8.37 8.80 3da1A1 LEU 46 HA 0.03 0.20 0.98 -0.75 4.35 4.80 3da1A1 LEU 46 HB2 0.03 0.02 -0.21 -0.04 1.64 1.44 3da1A1 LEU 46 HB3 0.08 -0.02 0.00 -0.04 1.64 1.66 3da1A1 LEU 46 HG 0.05 0.10 -0.09 -0.04 1.64 1.66 3da1A1 LEU 46 HD13 0.02 0.03 -0.25 -0.04 0.93 0.69 3da1A1 LEU 46 HD23 0.20 -0.04 -0.60 -0.04 0.89 0.41 3da1A1 VAL 47 H 0.02 0.55 0.24 -0.55 8.24 8.50 3da1A1 VAL 47 HA 0.01 0.32 1.03 -0.75 4.13 4.73 3da1A1 VAL 47 HB -0.05 0.01 -0.11 -0.04 2.12 1.93 3da1A1 VAL 47 HG13 -0.01 0.02 -0.29 -0.04 0.97 0.64 3da1A1 VAL 47 HG23 -0.03 -0.03 -0.01 -0.04 0.95 0.84 3da1A1 GLU 48 H -0.10 0.92 0.20 -0.55 8.60 9.08 3da1A1 GLU 48 HA -0.15 0.02 0.73 -0.75 4.29 4.13 3da1A1 GLU 48 HB2 -0.00 -0.11 -0.20 -0.04 2.09 1.74 3da1A1 GLU 48 HB3 -0.33 0.19 -0.09 -0.04 1.99 1.71 3da1A1 GLU 48 HG2 -0.30 -0.06 -0.50 -0.04 2.34 1.44 3da1A1 GLU 48 HG3 -0.55 0.10 -0.77 -0.04 2.34 1.08 3da1A1 ASN 50 HA -0.44 0.01 0.37 -0.75 4.76 3.95 3da1A1 ASN 50 HB2 -0.20 -0.04 0.16 -0.04 2.88 2.75 3da1A1 ASN 50 HB3 -0.14 0.01 0.12 -0.04 2.79 2.74 3da1A1 ASN 50 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 3da1A1 ASN 50 HD22 -0.08 -0.02 0.02 -0.04 7.74 7.62 3da1A1 ASP 51 H -0.31 0.11 0.08 -0.55 8.40 7.74 3da1A1 ASP 51 HA -0.70 0.20 0.89 -0.75 4.63 4.27 3da1A1 ASP 51 HB2 -0.12 -0.07 -0.01 -0.04 2.71 2.47 3da1A1 ASP 51 HB3 -0.10 0.03 -0.02 -0.04 2.70 2.57 3da1A1 PHE 52 H -0.35 0.22 0.10 -0.55 8.34 7.76 3da1A1 PHE 52 HA -0.07 -0.06 0.46 -0.75 4.62 4.19 3da1A1 PHE 52 HB2 -0.01 0.07 0.08 -0.04 3.15 3.26 3da1A1 PHE 52 HB3 -0.01 0.12 0.00 -0.04 3.06 3.14 3da1A1 PHE 52 HD2 0.00 0.00 -0.00 -0.04 7.28 7.24 3da1A1 PHE 52 HE2 -0.03 0.04 -0.20 -0.04 7.38 7.14 3da1A1 PHE 52 HZ 0.14 -0.01 -0.39 -0.04 7.32 7.02 3da1A1 ALA 53 H 0.10 0.30 0.09 -0.55 8.40 8.34 3da1A1 ALA 53 HA 0.04 -0.20 0.23 -0.75 4.34 3.65 3da1A1 ALA 53 HB3 0.02 0.10 -0.05 -0.04 1.41 1.44 3da1A1 SER 54 H -0.02 0.47 -0.75 -0.55 8.46 7.61 3da1A1 SER 54 HA 0.02 0.13 0.27 -0.75 4.49 4.16 3da1A1 SER 54 HB2 0.00 0.03 0.08 -0.04 3.95 4.02 3da1A1 SER 54 HB3 -0.07 -0.08 0.03 -0.04 3.93 3.77 3da1A1 GLY 55 H 0.06 -0.13 -0.47 -0.55 8.43 7.35 3da1A1 GLY 55 HA2 0.33 0.25 0.51 -0.51 4.01 4.59 3da1A1 GLY 55 HA3 0.29 -0.13 0.33 -0.51 4.01 3.99 3da1A1 THR 56 H 0.20 0.12 0.17 -0.55 8.28 8.22 3da1A1 THR 56 HA 0.08 0.18 0.41 -0.75 4.39 4.31 3da1A1 THR 56 HB 0.08 -0.10 0.14 -0.04 4.32 4.40 3da1A1 THR 56 HG23 0.04 0.03 -0.00 -0.04 1.22 1.24 3da1A1 SER 57 H 0.07 -0.03 -0.48 -0.55 8.46 7.48 3da1A1 SER 57 HA 0.01 0.05 0.40 -0.75 4.49 4.20 3da1A1 SER 57 HB2 0.02 0.00 0.03 -0.04 3.95 3.97 3da1A1 SER 57 HB3 -0.02 0.17 0.15 -0.04 3.93 4.19 3da1A1 SER 58 H 0.03 0.32 -0.64 -0.55 8.46 7.63 3da1A1 SER 58 HA -0.05 0.01 0.79 -0.75 4.49 4.48 3da1A1 SER 58 HB2 -0.01 -0.07 0.12 -0.04 3.95 3.95 3da1A1 SER 58 HB3 -0.01 0.06 -0.05 -0.04 3.93 3.89 3da1A1 ARG 59 H 0.03 0.35 -0.12 -0.55 8.46 8.17 3da1A1 ARG 59 HA -0.20 0.27 0.82 -0.75 4.34 4.47 3da1A1 ARG 59 HB2 0.15 -0.18 0.14 -0.04 1.90 1.98 3da1A1 ARG 59 HB3 0.45 0.02 -0.10 -0.04 1.80 2.13 3da1A1 ARG 59 HG2 0.20 0.23 0.06 -0.04 1.67 2.12 3da1A1 ARG 59 HG3 0.04 0.10 -0.50 -0.04 1.67 1.27 3da1A1 ARG 59 HD2 0.09 0.04 -0.15 -0.04 3.22 3.15 3da1A1 ARG 59 HD3 0.10 -0.19 -0.05 -0.04 3.22 3.04 3da1A1 SER 60 H 0.03 0.03 -0.13 -0.55 8.46 7.84 3da1A1 SER 60 HA 0.19 0.21 0.68 -0.75 4.49 4.82 3da1A1 SER 60 HB2 0.04 -0.11 0.16 -0.04 3.95 4.00 3da1A1 SER 60 HB3 0.05 0.09 0.03 -0.04 3.93 4.06 3da1A1 THR 61 H 0.12 0.10 0.11 -0.55 8.28 8.06 3da1A1 THR 61 HA 0.03 0.27 0.50 -0.75 4.39 4.44 3da1A1 THR 61 HB 0.31 0.12 0.05 -0.04 4.32 4.76 3da1A1 THR 61 HG23 0.59 0.00 -0.03 -0.04 1.22 1.74 3da1A1 LYS 62 H 0.01 -0.13 -0.35 -0.55 8.42 7.40 3da1A1 LYS 62 HA -0.04 -0.11 0.14 -0.75 4.32 3.56 3da1A1 LYS 62 HB2 0.05 0.36 0.07 -0.04 1.87 2.32 3da1A1 LYS 62 HB3 -0.03 0.14 0.11 -0.04 1.79 1.97 3da1A1 LYS 62 HG2 -0.10 0.00 -0.04 -0.04 1.46 1.28 3da1A1 LYS 62 HG3 -0.07 -0.20 -0.16 -0.04 1.46 0.98 3da1A1 LYS 62 HD2 -0.03 0.02 -0.68 -0.04 1.69 0.96 3da1A1 LYS 62 HD3 -0.21 0.11 -0.25 -0.04 1.68 1.29 3da1A1 LYS 62 HE2 -0.76 0.07 -0.12 -0.04 2.99 2.13 3da1A1 LYS 62 HE3 -0.28 -0.06 -0.09 -0.04 2.99 2.52 3da1A1 LEU 63 H -0.11 -0.00 -0.12 -0.55 8.37 7.59 3da1A1 LEU 63 HA -0.05 0.32 1.05 -0.75 4.35 4.92 3da1A1 LEU 63 HB2 -0.16 -0.13 0.02 -0.04 1.64 1.33 3da1A1 LEU 63 HB3 0.02 0.02 -0.17 -0.04 1.64 1.47 3da1A1 LEU 63 HG -0.19 0.06 -0.31 -0.04 1.64 1.16 3da1A1 LEU 63 HD13 -0.77 -0.01 -0.13 -0.04 0.93 -0.01 3da1A1 LEU 63 HD23 -0.07 0.03 -0.15 -0.04 0.89 0.66 3da1A1 VAL 64 H -0.01 0.59 0.12 -0.55 8.24 8.39 3da1A1 VAL 64 HA -0.11 -0.05 0.62 -0.75 4.13 3.84 3da1A1 VAL 64 HB 0.01 0.01 0.13 -0.04 2.12 2.23 3da1A1 VAL 64 HG13 -0.05 0.02 -0.06 -0.04 0.97 0.84 3da1A1 VAL 64 HG23 -0.00 -0.00 -0.17 -0.04 0.95 0.74 3da1A1 HIS 65 H -0.19 0.10 0.13 -0.55 8.41 7.90 3da1A1 HIS 65 HA -0.01 0.05 0.37 -0.75 4.63 4.29 3da1A1 HIS 65 HB2 -0.01 -0.07 0.07 -0.04 3.26 3.21 3da1A1 HIS 65 HB3 -0.01 0.03 -0.01 -0.04 3.20 3.17 3da1A1 HIS 65 HD2 -0.05 0.01 -0.27 -0.04 6.97 6.62 3da1A1 HIS 65 HE1 0.04 -0.01 0.01 -0.04 7.75 7.74 3da1A1 GLY 66 H 0.04 0.10 0.08 -0.55 8.43 8.10 3da1A1 GLY 66 HA2 -0.04 0.28 0.62 -0.51 4.01 4.35 3da1A1 GLY 66 HA3 -0.06 0.09 0.18 -0.51 4.01 3.71 3da1A1 VAL 82 HA -0.05 0.01 0.08 -0.75 4.13 3.41 3da1A1 VAL 82 HB -0.02 -0.01 0.07 -0.04 2.12 2.11 3da1A1 VAL 82 HG13 -0.03 -0.00 -0.84 -0.04 0.97 0.06 3da1A1 VAL 82 HG23 -0.02 0.00 -0.41 -0.04 0.95 0.49 3da1A1 GLY 83 H -0.05 0.20 0.05 -0.55 8.43 8.08 3da1A1 GLY 83 HA2 -0.10 0.12 0.68 -0.51 4.01 4.20 3da1A1 GLY 83 HA3 -0.06 0.06 0.37 -0.51 4.01 3.87 3da1A1 LYS 84 H -0.05 0.15 0.07 -0.55 8.42 8.03 3da1A1 LYS 84 HA -0.05 0.08 0.42 -0.75 4.32 4.02 3da1A1 LYS 84 HB2 -0.03 0.02 0.12 -0.04 1.87 1.93 3da1A1 LYS 84 HB3 -0.04 0.02 0.10 -0.04 1.79 1.83 3da1A1 LYS 84 HG2 -0.04 -0.02 -0.13 -0.04 1.46 1.23 3da1A1 LYS 84 HG3 -0.03 0.02 0.02 -0.04 1.46 1.43 3da1A1 LYS 84 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.61 3da1A1 LYS 84 HD3 -0.04 0.00 -0.08 -0.04 1.68 1.52 3da1A1 LYS 84 HE2 -0.04 0.00 -0.08 -0.04 2.99 2.84 3da1A1 LYS 84 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 3da1A1 GLU 85 H -0.07 0.15 -0.31 -0.55 8.60 7.83 3da1A1 GLU 85 HA -0.08 0.02 0.37 -0.75 4.29 3.85 3da1A1 GLU 85 HB2 -0.08 0.11 0.02 -0.04 2.09 2.10 3da1A1 GLU 85 HB3 -0.11 0.06 -0.00 -0.04 1.99 1.89 3da1A1 GLU 85 HG2 -0.07 0.01 0.02 -0.04 2.34 2.27 3da1A1 GLU 85 HG3 -0.08 -0.01 0.01 -0.04 2.34 2.22 3da1A1 ARG 86 H -0.12 0.36 -0.48 -0.55 8.46 7.66 3da1A1 ARG 86 HA -0.15 0.03 0.42 -0.75 4.34 3.89 3da1A1 ARG 86 HB2 -0.19 0.25 0.13 -0.04 1.90 2.04 3da1A1 ARG 86 HB3 -0.33 0.09 0.15 -0.04 1.80 1.67 3da1A1 ARG 86 HG2 -1.21 -0.07 -0.11 -0.04 1.67 0.24 3da1A1 ARG 86 HG3 -0.33 -0.05 -0.01 -0.04 1.67 1.24 3da1A1 ARG 86 HD2 -0.29 -0.09 0.02 -0.04 3.22 2.83 3da1A1 ARG 86 HD3 -0.16 0.11 -0.49 -0.04 3.22 2.65 3da1A1 ALA 87 H -0.13 0.34 -0.27 -0.55 8.40 7.80 3da1A1 ALA 87 HA 0.03 0.02 0.45 -0.75 4.34 4.09 3da1A1 ALA 87 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 3da1A1 ILE 88 H -0.04 0.46 -0.00 -0.55 8.25 8.12 3da1A1 ILE 88 HA -0.02 0.03 0.30 -0.75 4.18 3.73 3da1A1 ILE 88 HB -0.06 0.11 0.09 -0.04 1.89 1.98 3da1A1 ILE 88 HG12 -0.05 0.30 0.13 -0.04 1.49 1.83 3da1A1 ILE 88 HG13 -0.06 -0.11 -0.03 -0.04 1.21 0.97 3da1A1 ILE 88 HG23 -0.05 0.04 -0.07 -0.04 0.93 0.81 3da1A1 ILE 88 HD13 -0.03 -0.01 0.00 -0.04 0.88 0.79 3da1A1 VAL 89 H -0.02 0.37 -0.41 -0.55 8.24 7.63 3da1A1 VAL 89 HA 0.05 0.03 0.31 -0.75 4.13 3.77 3da1A1 VAL 89 HB 0.04 0.08 0.04 -0.04 2.12 2.24 3da1A1 VAL 89 HG13 0.12 -0.02 -0.11 -0.04 0.97 0.92 3da1A1 VAL 89 HG23 -0.00 0.12 0.07 -0.04 0.95 1.09 3da1A1 TYR 90 H 0.15 0.44 -0.09 -0.55 8.29 8.23 3da1A1 TYR 90 HA 0.01 0.04 0.29 -0.75 4.56 4.14 3da1A1 TYR 90 HB2 0.27 0.02 0.10 -0.04 3.06 3.41 3da1A1 TYR 90 HB3 0.11 0.06 0.24 -0.04 2.98 3.35 3da1A1 TYR 90 HD2 0.07 0.03 0.01 -0.04 7.15 7.22 3da1A1 TYR 90 HE2 -0.11 0.10 0.09 -0.04 6.85 6.88 3da1A1 GLU 91 H 0.02 0.66 -0.06 -0.55 8.60 8.67 3da1A1 GLU 91 HA -0.31 -0.24 0.41 -0.75 4.29 3.40 3da1A1 GLU 91 HB2 -0.04 0.15 0.01 -0.04 2.09 2.17 3da1A1 GLU 91 HB3 -0.07 0.01 0.01 -0.04 1.99 1.89 3da1A1 GLU 91 HG2 -0.00 0.05 0.02 -0.04 2.34 2.36 3da1A1 GLU 91 HG3 -0.02 -0.00 -0.03 -0.04 2.34 2.25 3da1A1 ASN 92 H -0.03 0.48 -0.36 -0.55 8.53 8.07 3da1A1 ASN 92 HA -0.04 0.09 0.62 -0.75 4.76 4.68 3da1A1 ASN 92 HB2 0.00 0.12 0.11 -0.04 2.88 3.07 3da1A1 ASN 92 HB3 -0.00 -0.16 0.14 -0.04 2.79 2.73 3da1A1 ASN 92 HD21 -0.02 0.13 -0.23 -0.04 7.03 6.87 3da1A1 ASN 92 HD22 -0.01 -0.08 -0.14 -0.04 7.74 7.47 3da1A1 ALA 93 H -0.07 0.46 -0.37 -0.55 8.40 7.86 3da1A1 ALA 93 HA -0.04 0.01 0.48 -0.75 4.34 4.04 3da1A1 ALA 93 HB3 -0.17 0.02 0.01 -0.04 1.41 1.22 3da1A1 PRO 94 HA -0.14 0.18 0.57 -0.51 4.44 4.55 3da1A1 PRO 94 HB2 -0.70 -0.01 0.08 -0.04 2.28 1.61 3da1A1 PRO 94 HB3 -0.55 -0.07 0.11 -0.04 2.02 1.48 3da1A1 PRO 94 HG2 -0.04 0.01 -0.00 -0.04 2.03 1.95 3da1A1 PRO 94 HG3 -0.05 0.04 -0.14 -0.04 2.03 1.83 3da1A1 PRO 94 HD2 -0.00 -0.01 0.05 -0.04 3.68 3.69 3da1A1 PRO 94 HD3 -0.16 0.27 -0.04 -0.04 3.65 3.68 3da1A1 HIS 95 H -0.13 0.03 -0.44 -0.55 8.41 7.33 3da1A1 HIS 95 HA -0.19 0.12 0.66 -0.75 4.63 4.47 3da1A1 HIS 95 HB2 0.17 0.58 0.13 -0.04 3.26 4.10 3da1A1 HIS 95 HB3 0.39 -0.18 0.04 -0.04 3.20 3.41 3da1A1 HIS 95 HD2 0.02 0.37 -0.20 -0.04 6.97 7.11 3da1A1 HIS 95 HE1 0.01 0.06 -0.27 -0.04 7.75 7.51 3da1A1 VAL 96 H -0.39 0.25 -0.17 -0.55 8.24 7.38 3da1A1 VAL 96 HA -0.15 0.17 0.69 -0.75 4.13 4.09 3da1A1 VAL 96 HB -0.23 0.13 0.10 -0.04 2.12 2.08 3da1A1 VAL 96 HG13 -0.11 -0.06 -0.11 -0.04 0.97 0.65 3da1A1 VAL 96 HG23 -0.41 0.00 -0.14 -0.04 0.95 0.36 3da1A1 THR 97 H -0.07 0.30 0.04 -0.55 8.28 8.00 3da1A1 THR 97 HA -0.05 0.37 1.06 -0.75 4.39 5.02 3da1A1 THR 97 HB 0.17 0.00 -0.05 -0.04 4.32 4.40 3da1A1 THR 97 HG23 0.07 -0.02 -0.35 -0.04 1.22 0.87 3da1A1 THR 98 H -0.12 0.67 0.28 -0.55 8.28 8.56 3da1A1 THR 98 HA -0.28 0.14 0.84 -0.75 4.39 4.33 3da1A1 THR 98 HB -0.11 0.11 -0.13 -0.04 4.32 4.15 3da1A1 THR 98 HG23 -0.10 0.01 0.02 -0.04 1.22 1.11 3da1A1 PRO 99 HA -0.59 0.17 0.67 -0.51 4.44 4.19 3da1A1 PRO 99 HB2 -0.70 0.02 -0.07 -0.04 2.28 1.48 3da1A1 PRO 99 HB3 -1.83 -0.03 -0.03 -0.04 2.02 0.09 3da1A1 PRO 99 HG2 -0.48 0.02 0.11 -0.04 2.03 1.64 3da1A1 PRO 99 HG3 -0.77 -0.01 0.04 -0.04 2.03 1.24 3da1A1 PRO 99 HD2 -0.55 0.13 0.25 -0.04 3.68 3.47 3da1A1 PRO 99 HD3 -1.58 0.10 0.06 -0.04 3.65 2.19 3da1A1 GLU 100 H -0.30 0.69 0.45 -0.55 8.60 8.89 3da1A1 GLU 100 HA -0.28 0.09 0.71 -0.75 4.29 4.06 3da1A1 GLU 100 HB2 -0.08 0.08 0.07 -0.04 2.09 2.11 3da1A1 GLU 100 HB3 -0.06 -0.04 0.20 -0.04 1.99 2.06 3da1A1 GLU 100 HG2 -0.16 0.08 -0.65 -0.04 2.34 1.57 3da1A1 GLU 100 HG3 -0.14 0.07 -0.00 -0.04 2.34 2.22 3da1A1 TRP 101 H 0.10 0.13 0.15 -0.55 7.97 7.80 3da1A1 TRP 101 HA -0.05 0.27 0.72 -0.75 4.62 4.81 3da1A1 TRP 101 HB2 -0.04 0.00 0.12 -0.04 3.23 3.27 3da1A1 TRP 101 HB3 -0.04 0.06 0.08 -0.04 3.23 3.29 3da1A1 TRP 101 HD1 -0.03 0.02 0.04 -0.04 7.22 7.21 3da1A1 TRP 101 HE1 -0.02 -0.02 -0.05 -0.04 10.20 10.08 3da1A1 TRP 101 HE3 0.07 0.10 -0.39 -0.04 7.59 7.33 3da1A1 TRP 101 HZ2 0.04 -0.03 -0.07 -0.04 7.44 7.33 3da1A1 TRP 101 HZ3 0.30 0.06 -0.16 -0.04 7.13 7.29 3da1A1 TRP 101 HH2 0.28 -0.01 -0.08 -0.04 7.19 7.34 3da1A1 LEU 103 HA 0.06 -0.10 0.39 -0.75 4.35 3.94 3da1A1 LEU 103 HB2 0.06 -0.06 -0.04 -0.04 1.64 1.56 3da1A1 LEU 103 HB3 0.11 0.08 0.18 -0.04 1.64 1.96 3da1A1 LEU 103 HG 0.09 -0.01 -0.28 -0.04 1.64 1.40 3da1A1 LEU 103 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.72 3da1A1 LEU 103 HD23 0.06 -0.00 -0.09 -0.04 0.89 0.81 3da1A1 LEU 104 H 0.12 0.46 0.31 -0.55 8.37 8.72 3da1A1 LEU 104 HA 0.18 0.40 1.05 -0.75 4.35 5.23 3da1A1 LEU 104 HB2 0.31 -0.07 0.19 -0.04 1.64 2.03 3da1A1 LEU 104 HB3 0.21 -0.08 0.39 -0.04 1.64 2.12 3da1A1 LEU 104 HG 0.09 0.24 0.01 -0.04 1.64 1.95 3da1A1 LEU 104 HD13 0.08 0.10 0.09 -0.04 0.93 1.15 3da1A1 LEU 104 HD23 0.14 -0.06 0.11 -0.04 0.89 1.04 3da1A1 PRO 105 HA -0.03 0.11 0.58 -0.51 4.44 4.59 3da1A1 PRO 105 HB2 0.34 -0.05 0.01 -0.04 2.28 2.54 3da1A1 PRO 105 HB3 -0.04 0.01 0.10 -0.04 2.02 2.05 3da1A1 PRO 105 HG2 0.15 0.02 0.01 -0.04 2.03 2.16 3da1A1 PRO 105 HG3 0.09 0.01 -0.04 -0.04 2.03 2.06 3da1A1 PRO 105 HD2 0.20 0.17 0.19 -0.04 3.68 4.20 3da1A1 PRO 105 HD3 0.18 0.48 0.13 -0.04 3.65 4.40 3da1A1 ILE 106 H -0.30 0.49 0.39 -0.55 8.25 8.28 3da1A1 ILE 106 HA 0.03 0.16 0.92 -0.75 4.18 4.54 3da1A1 ILE 106 HB -0.11 -0.15 -0.22 -0.04 1.89 1.37 3da1A1 ILE 106 HG12 -0.01 0.04 -0.40 -0.04 1.49 1.08 3da1A1 ILE 106 HG13 0.00 -0.05 -0.18 -0.04 1.21 0.94 3da1A1 ILE 106 HG23 -0.01 -0.00 -0.09 -0.04 0.93 0.78 3da1A1 ILE 106 HD13 0.05 0.10 0.08 -0.04 0.88 1.06 3da1A1 PHE 107 H 0.20 0.20 0.16 -0.55 8.34 8.36 3da1A1 PHE 107 HA -0.00 0.23 1.00 -0.75 4.62 5.09 3da1A1 PHE 107 HB2 0.01 0.03 0.00 -0.04 3.15 3.15 3da1A1 PHE 107 HB3 0.00 -0.08 0.11 -0.04 3.06 3.06 3da1A1 PHE 107 HD2 -0.01 -0.01 -0.23 -0.04 7.28 7.00 3da1A1 PHE 107 HE2 -0.05 0.05 -0.17 -0.04 7.38 7.17 3da1A1 PHE 107 HZ -0.12 0.00 -0.05 -0.04 7.32 7.11 3da1A1 LYS 108 H 0.18 0.17 0.12 -0.55 8.42 8.33 3da1A1 LYS 108 HA 0.05 0.18 0.49 -0.75 4.32 4.29 3da1A1 LYS 108 HB2 0.07 -0.00 0.13 -0.04 1.87 2.03 3da1A1 LYS 108 HB3 0.04 -0.02 0.09 -0.04 1.79 1.86 3da1A1 LYS 108 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.42 3da1A1 LYS 108 HG3 0.04 0.17 0.02 -0.04 1.46 1.65 3da1A1 LYS 108 HD2 0.04 -0.03 0.06 -0.04 1.69 1.72 3da1A1 LYS 108 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 3da1A1 LYS 108 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 3da1A1 LYS 108 HE3 0.01 0.12 -0.10 -0.04 2.99 2.97 3da1A1 ARG 136 HA 0.21 0.06 0.30 -0.75 4.34 4.15 3da1A1 ARG 136 HB2 0.06 -0.04 0.06 -0.04 1.90 1.94 3da1A1 ARG 136 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.72 3da1A1 ARG 136 HG2 0.06 -0.02 -0.04 -0.04 1.67 1.62 3da1A1 ARG 136 HG3 0.07 -0.01 -0.19 -0.04 1.67 1.50 3da1A1 ARG 136 HD2 0.20 0.05 -0.00 -0.04 3.22 3.43 3da1A1 ARG 136 HD3 0.29 0.10 -0.11 -0.04 3.22 3.46 3da1A1 TYR 137 H 0.25 0.32 0.17 -0.55 8.29 8.47 3da1A1 TYR 137 HA 0.05 0.19 0.75 -0.75 4.56 4.79 3da1A1 TYR 137 HB2 0.01 0.02 0.13 -0.04 3.06 3.19 3da1A1 TYR 137 HB3 -0.01 -0.02 0.09 -0.04 2.98 3.00 3da1A1 TYR 137 HD2 0.08 0.03 -0.03 -0.04 7.15 7.20 3da1A1 TYR 137 HE2 0.21 -0.05 -0.04 -0.04 6.85 6.93 3da1A1 LEU 139 HA 0.01 -0.20 0.29 -0.75 4.35 3.70 3da1A1 LEU 139 HB2 -0.00 0.06 -0.04 -0.04 1.64 1.61 3da1A1 LEU 139 HB3 -0.02 -0.15 -0.13 -0.04 1.64 1.29 3da1A1 LEU 139 HG 0.05 0.12 -0.93 -0.04 1.64 0.85 3da1A1 LEU 139 HD13 -0.03 0.00 -0.25 -0.04 0.93 0.61 3da1A1 LEU 139 HD23 -0.05 -0.03 -0.13 -0.04 0.89 0.64 3da1A1 ASN 140 H -0.02 -0.04 0.12 -0.55 8.53 8.05 3da1A1 ASN 140 HA -0.02 0.32 0.75 -0.75 4.76 5.05 3da1A1 ASN 140 HB2 -0.02 -0.08 0.26 -0.04 2.88 3.00 3da1A1 ASN 140 HB3 -0.01 0.07 0.15 -0.04 2.79 2.96 3da1A1 ASN 140 HD21 -0.02 0.01 0.03 -0.04 7.03 7.01 3da1A1 ASN 140 HD22 -0.01 0.08 0.07 -0.04 7.74 7.84 3da1A1 GLU 141 H -0.04 0.16 0.14 -0.55 8.60 8.31 3da1A1 GLU 141 HA -0.08 0.15 0.24 -0.75 4.29 3.85 3da1A1 GLU 141 HB2 -0.06 0.17 0.02 -0.04 2.09 2.18 3da1A1 GLU 141 HB3 -0.04 -0.16 0.12 -0.04 1.99 1.87 3da1A1 GLU 141 HG2 -0.06 -0.08 -0.26 -0.04 2.34 1.91 3da1A1 GLU 141 HG3 -0.09 0.16 -0.07 -0.04 2.34 2.31 3da1A1 LYS 142 H -0.03 0.08 0.01 -0.55 8.42 7.92 3da1A1 LYS 142 HA -0.03 0.14 0.33 -0.75 4.32 4.00 3da1A1 LYS 142 HB2 -0.03 -0.08 0.07 -0.04 1.87 1.79 3da1A1 LYS 142 HB3 -0.03 0.07 -0.04 -0.04 1.79 1.74 3da1A1 LYS 142 HG2 -0.02 0.06 0.02 -0.04 1.46 1.48 3da1A1 LYS 142 HG3 -0.02 -0.04 0.06 -0.04 1.46 1.42 3da1A1 LYS 142 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 3da1A1 LYS 142 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 3da1A1 LYS 142 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 3da1A1 LYS 142 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 3da1A1 GLN 143 H -0.03 -0.01 -0.37 -0.55 8.47 7.50 3da1A1 GLN 143 HA -0.05 0.08 0.32 -0.75 4.36 3.96 3da1A1 GLN 143 HB2 -0.04 0.03 -0.01 -0.04 2.15 2.09 3da1A1 GLN 143 HB3 -0.06 0.09 -0.05 -0.04 2.02 1.96 3da1A1 GLN 143 HG2 -0.04 0.05 -0.01 -0.04 2.40 2.36 3da1A1 GLN 143 HG3 -0.03 -0.12 0.01 -0.04 2.39 2.21 3da1A1 GLN 143 HE21 -0.02 0.04 0.02 -0.04 6.97 6.97 3da1A1 GLN 143 HE22 -0.03 -0.00 0.00 -0.04 7.69 7.62 3da1A1 THR 144 H -0.04 0.48 -0.30 -0.55 8.28 7.86 3da1A1 THR 144 HA -0.04 0.01 0.26 -0.75 4.39 3.87 3da1A1 THR 144 HB -0.07 0.08 0.08 -0.04 4.32 4.37 3da1A1 THR 144 HG23 -0.06 0.01 -0.24 -0.04 1.22 0.90 3da1A1 LEU 145 H -0.04 0.63 -0.18 -0.55 8.37 8.23 3da1A1 LEU 145 HA -0.01 0.14 0.25 -0.75 4.35 3.97 3da1A1 LEU 145 HB2 -0.03 0.02 0.04 -0.04 1.64 1.63 3da1A1 LEU 145 HB3 -0.02 -0.04 -0.06 -0.04 1.64 1.47 3da1A1 LEU 145 HG -0.05 0.05 -0.06 -0.04 1.64 1.55 3da1A1 LEU 145 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.75 3da1A1 LEU 145 HD23 -0.02 0.02 -0.14 -0.04 0.89 0.71 3da1A1 GLU 146 H -0.04 0.26 -0.62 -0.55 8.60 7.66 3da1A1 GLU 146 HA -0.03 0.01 0.42 -0.75 4.29 3.94 3da1A1 GLU 146 HB2 -0.05 0.09 0.15 -0.04 2.09 2.24 3da1A1 GLU 146 HB3 -0.05 -0.09 0.00 -0.04 1.99 1.82 3da1A1 GLU 146 HG2 -0.03 -0.05 -0.04 -0.04 2.34 2.18 3da1A1 GLU 146 HG3 -0.03 0.30 -0.01 -0.04 2.34 2.56 3da1A1 LYS 147 H -0.04 0.43 -0.19 -0.55 8.42 8.06 3da1A1 LYS 147 HA -0.07 -0.04 0.44 -0.75 4.32 3.90 3da1A1 LYS 147 HB2 -0.03 0.15 0.16 -0.04 1.87 2.10 3da1A1 LYS 147 HB3 -0.05 -0.03 -0.03 -0.04 1.79 1.63 3da1A1 LYS 147 HG2 -0.09 0.09 -0.06 -0.04 1.46 1.36 3da1A1 LYS 147 HG3 -0.11 -0.05 -0.08 -0.04 1.46 1.18 3da1A1 LYS 147 HD2 -0.18 0.00 -0.02 -0.04 1.69 1.45 3da1A1 LYS 147 HD3 -0.13 0.01 -0.09 -0.04 1.68 1.43 3da1A1 LYS 147 HE2 -0.21 -0.05 -0.08 -0.04 2.99 2.61 3da1A1 LYS 147 HE3 -0.29 -0.01 -0.07 -0.04 2.99 2.58 3da1A1 GLU 148 H 0.00 0.51 -0.07 -0.55 8.60 8.50 3da1A1 GLU 148 HA 0.02 0.20 0.94 -0.75 4.29 4.69 3da1A1 GLU 148 HB2 0.07 0.06 -0.01 -0.04 2.09 2.16 3da1A1 GLU 148 HB3 0.09 0.00 0.16 -0.04 1.99 2.21 3da1A1 GLU 148 HG2 0.20 0.10 -0.01 -0.04 2.34 2.58 3da1A1 GLU 148 HG3 0.16 -0.37 -0.08 -0.04 2.34 2.00 3da1A1 PRO 149 HA 0.01 0.16 0.52 -0.51 4.44 4.63 3da1A1 PRO 149 HB2 0.00 -0.09 0.15 -0.04 2.28 2.31 3da1A1 PRO 149 HB3 -0.00 0.07 0.11 -0.04 2.02 2.15 3da1A1 PRO 149 HG2 0.01 0.00 -0.08 -0.04 2.03 1.92 3da1A1 PRO 149 HG3 0.00 -0.02 0.03 -0.04 2.03 2.00 3da1A1 PRO 149 HD2 0.01 0.04 0.15 -0.04 3.68 3.85 3da1A1 PRO 149 HD3 -0.00 0.32 -0.17 -0.04 3.65 3.76 3da1A1 LEU 150 H 0.08 0.03 -0.88 -0.55 8.37 7.06 3da1A1 LEU 150 HA 0.06 0.14 0.79 -0.75 4.35 4.58 3da1A1 LEU 150 HB2 0.05 -0.02 -0.10 -0.04 1.64 1.53 3da1A1 LEU 150 HB3 0.18 0.04 -0.12 -0.04 1.64 1.70 3da1A1 LEU 150 HG 0.04 -0.05 0.01 -0.04 1.64 1.60 3da1A1 LEU 150 HD13 0.01 0.01 -0.06 -0.04 0.93 0.84 3da1A1 LEU 150 HD23 -0.09 0.03 -0.17 -0.04 0.89 0.63 3da1A1 LEU 151 H 0.12 0.27 -0.02 -0.55 8.37 8.19 3da1A1 LEU 151 HA -0.01 0.08 0.37 -0.75 4.35 4.04 3da1A1 LEU 151 HB2 0.02 0.03 0.00 -0.04 1.64 1.64 3da1A1 LEU 151 HB3 -0.01 0.03 -0.02 -0.04 1.64 1.61 3da1A1 LEU 151 HG 0.14 0.00 0.10 -0.04 1.64 1.83 3da1A1 LEU 151 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 3da1A1 LEU 151 HD23 0.11 0.01 -0.00 -0.04 0.89 0.97 3da1A1 ARG 152 H -0.14 0.15 0.14 -0.55 8.46 8.05 3da1A1 ARG 152 HA -0.09 0.01 0.52 -0.75 4.34 4.01 3da1A1 ARG 152 HB2 -0.28 0.20 0.16 -0.04 1.90 1.94 3da1A1 ARG 152 HB3 0.06 -0.04 0.08 -0.04 1.80 1.86 3da1A1 ARG 152 HG2 -0.11 -0.22 -0.00 -0.04 1.67 1.30 3da1A1 ARG 152 HG3 -0.26 0.06 0.16 -0.04 1.67 1.60 3da1A1 ARG 152 HD2 -0.81 0.30 0.06 -0.04 3.22 2.73 3da1A1 ARG 152 HD3 -0.43 -0.04 -0.02 -0.04 3.22 2.69 3da1A1 LYS 153 H -0.03 0.10 0.22 -0.55 8.42 8.15 3da1A1 LYS 153 HA -0.02 0.17 0.58 -0.75 4.32 4.29 3da1A1 LYS 153 HB2 -0.02 -0.06 0.16 -0.04 1.87 1.91 3da1A1 LYS 153 HB3 -0.02 -0.07 0.00 -0.04 1.79 1.66 3da1A1 LYS 153 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 3da1A1 LYS 153 HG3 -0.02 0.17 0.03 -0.04 1.46 1.60 3da1A1 LYS 153 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 3da1A1 LYS 153 HD3 -0.02 -0.08 0.00 -0.04 1.68 1.54 3da1A1 LYS 153 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.87 3da1A1 LYS 153 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 3da1A1 GLU 154 H -0.01 0.08 0.04 -0.55 8.60 8.16 3da1A1 GLU 154 HA 0.01 -0.06 0.39 -0.75 4.29 3.88 3da1A1 GLU 154 HB2 -0.03 -0.01 0.15 -0.04 2.09 2.17 3da1A1 GLU 154 HB3 -0.03 0.08 0.13 -0.04 1.99 2.13 3da1A1 GLU 154 HG2 0.01 -0.05 0.03 -0.04 2.34 2.28 3da1A1 GLU 154 HG3 -0.02 0.00 0.02 -0.04 2.34 2.31 3da1A1 ASN 155 H 0.04 0.09 0.22 -0.55 8.53 8.33 3da1A1 ASN 155 HA 0.05 -0.03 0.34 -0.75 4.76 4.36 3da1A1 ASN 155 HB2 0.25 0.37 0.04 -0.04 2.88 3.50 3da1A1 ASN 155 HB3 0.19 -0.24 0.24 -0.04 2.79 2.93 3da1A1 ASN 155 HD21 0.04 -0.03 -0.03 -0.04 7.03 6.97 3da1A1 ASN 155 HD22 0.07 0.08 -0.03 -0.04 7.74 7.82 3da1A1 LEU 156 H 0.00 0.53 -0.40 -0.55 8.37 7.96 3da1A1 LEU 156 HA -0.78 0.13 0.52 -0.75 4.35 3.47 3da1A1 LEU 156 HB2 -0.14 0.26 0.09 -0.04 1.64 1.81 3da1A1 LEU 156 HB3 -0.14 -0.13 0.16 -0.04 1.64 1.49 3da1A1 LEU 156 HG -0.28 0.11 0.01 -0.04 1.64 1.44 3da1A1 LEU 156 HD13 -0.11 -0.06 -0.08 -0.04 0.93 0.63 3da1A1 LEU 156 HD23 -0.51 -0.01 0.13 -0.04 0.89 0.47 3da1A1 LYS 157 H -0.31 0.65 0.46 -0.55 8.42 8.66 3da1A1 LYS 157 HA -0.08 0.04 0.74 -0.75 4.32 4.27 3da1A1 LYS 157 HB2 -0.05 -0.01 -0.08 -0.04 1.87 1.69 3da1A1 LYS 157 HB3 -0.08 0.06 -0.15 -0.04 1.79 1.57 3da1A1 LYS 157 HG2 -0.04 0.00 -0.09 -0.04 1.46 1.29 3da1A1 LYS 157 HG3 -0.03 -0.07 0.06 -0.04 1.46 1.38 3da1A1 LYS 157 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.52 3da1A1 LYS 157 HD3 -0.01 0.07 -0.11 -0.04 1.68 1.59 3da1A1 LYS 157 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 3da1A1 LYS 157 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 3da1A1 GLY 158 H -0.24 0.35 0.19 -0.55 8.43 8.19 3da1A1 GLY 158 HA2 -0.09 0.01 -0.13 -0.51 4.01 3.28 3da1A1 GLY 158 HA3 -0.06 0.21 0.70 -0.51 4.01 4.35 3da1A1 GLY 159 H -0.02 0.82 0.31 -0.55 8.43 9.00 3da1A1 GLY 159 HA2 0.00 0.09 0.28 -0.51 4.01 3.87 3da1A1 GLY 159 HA3 -0.00 0.02 0.36 -0.51 4.01 3.88 3da1A1 GLY 160 H 0.09 0.52 0.14 -0.55 8.43 8.64 3da1A1 GLY 160 HA2 0.12 0.46 1.07 -0.51 4.01 5.15 3da1A1 GLY 160 HA3 0.15 -0.08 0.38 -0.51 4.01 3.95 3da1A1 ILE 161 H 0.19 0.42 0.27 -0.55 8.25 8.58 3da1A1 ILE 161 HA 0.13 0.19 1.10 -0.75 4.18 4.84 3da1A1 ILE 161 HB 0.02 0.01 -0.05 -0.04 1.89 1.83 3da1A1 ILE 161 HG12 -0.07 -0.07 -0.08 -0.04 1.49 1.23 3da1A1 ILE 161 HG13 0.23 0.06 0.16 -0.04 1.21 1.62 3da1A1 ILE 161 HG23 -0.02 -0.00 0.03 -0.04 0.93 0.91 3da1A1 ILE 161 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.77 3da1A1 TYR 162 H -0.02 0.30 0.27 -0.55 8.29 8.29 3da1A1 TYR 162 HA 0.47 0.19 0.89 -0.75 4.56 5.35 3da1A1 TYR 162 HB2 0.13 -0.03 0.16 -0.04 3.06 3.29 3da1A1 TYR 162 HB3 0.17 -0.01 -0.10 -0.04 2.98 3.00 3da1A1 TYR 162 HD2 0.12 0.08 -0.31 -0.04 7.15 6.99 3da1A1 TYR 162 HE2 0.13 -0.00 -0.10 -0.04 6.85 6.84 3da1A1 VAL 163 H 0.23 0.15 0.17 -0.55 8.24 8.25 3da1A1 VAL 163 HA -0.33 0.31 0.99 -0.75 4.13 4.34 3da1A1 VAL 163 HB -1.05 -0.00 -0.06 -0.04 2.12 0.97 3da1A1 VAL 163 HG13 -0.06 -0.01 0.10 -0.04 0.97 0.95 3da1A1 VAL 163 HG23 -0.38 -0.01 -0.21 -0.04 0.95 0.32 3da1A1 GLU 164 H -0.13 0.92 0.46 -0.55 8.60 9.30 3da1A1 GLU 164 HA 0.22 0.06 0.89 -0.75 4.29 4.70 3da1A1 GLU 164 HB2 0.31 -0.01 -0.21 -0.04 2.09 2.14 3da1A1 GLU 164 HB3 0.05 0.07 -0.02 -0.04 1.99 2.05 3da1A1 GLU 164 HG2 0.15 0.00 -0.15 -0.04 2.34 2.30 3da1A1 GLU 164 HG3 0.12 0.12 -0.19 -0.04 2.34 2.34 3da1A1 TYR 165 H 0.35 0.18 0.13 -0.55 8.29 8.41 3da1A1 TYR 165 HA -0.19 0.13 0.55 -0.75 4.56 4.30 3da1A1 TYR 165 HB2 -0.09 0.10 0.17 -0.04 3.06 3.20 3da1A1 TYR 165 HB3 -0.15 0.01 -0.11 -0.04 2.98 2.68 3da1A1 TYR 165 HD2 -0.21 -0.04 -0.08 -0.04 7.15 6.77 3da1A1 TYR 165 HE2 -0.31 -0.01 -0.06 -0.04 6.85 6.43 3da1A1 ARG 166 H -0.12 0.78 0.39 -0.55 8.46 8.96 3da1A1 ARG 166 HA -0.02 0.10 1.02 -0.75 4.34 4.69 3da1A1 ARG 166 HB2 -0.04 -0.03 0.08 -0.04 1.90 1.86 3da1A1 ARG 166 HB3 -0.07 0.03 0.24 -0.04 1.80 1.96 3da1A1 ARG 166 HG2 -0.02 0.12 -0.08 -0.04 1.67 1.64 3da1A1 ARG 166 HG3 0.03 0.05 0.10 -0.04 1.67 1.80 3da1A1 ARG 166 HD2 0.09 -0.00 -0.02 -0.04 3.22 3.25 3da1A1 ARG 166 HD3 0.00 -0.04 0.01 -0.04 3.22 3.16 3da1A1 THR 167 H -0.03 0.58 0.29 -0.55 8.28 8.57 3da1A1 THR 167 HA -0.05 0.44 1.03 -0.75 4.39 5.05 3da1A1 THR 167 HB -0.02 -0.04 -0.19 -0.04 4.32 4.02 3da1A1 THR 167 HG23 -0.05 -0.01 -0.33 -0.04 1.22 0.79 3da1A1 ASP 168 H -0.08 0.17 -0.04 -0.55 8.40 7.90 3da1A1 ASP 168 HA -0.09 0.19 0.77 -0.75 4.63 4.74 3da1A1 ASP 168 HB2 -0.10 0.24 0.05 -0.04 2.71 2.86 3da1A1 ASP 168 HB3 -0.09 -0.05 0.25 -0.04 2.70 2.77 3da1A1 ASP 169 H -0.08 0.24 -0.08 -0.55 8.40 7.94 3da1A1 ASP 169 HA -0.08 -0.04 0.34 -0.75 4.63 4.10 3da1A1 ASP 169 HB2 -0.05 0.14 0.08 -0.04 2.71 2.83 3da1A1 ASP 169 HB3 -0.05 -0.13 0.04 -0.04 2.70 2.52 3da1A1 ALA 170 H -0.08 0.09 -0.20 -0.55 8.40 7.66 3da1A1 ALA 170 HA -0.04 0.07 0.52 -0.75 4.34 4.13 3da1A1 ALA 170 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 3da1A1 ARG 171 H -0.07 0.12 -0.05 -0.55 8.46 7.90 3da1A1 ARG 171 HA -0.03 0.12 0.51 -0.75 4.34 4.18 3da1A1 ARG 171 HB2 -0.08 0.04 0.08 -0.04 1.90 1.91 3da1A1 ARG 171 HB3 -0.07 0.01 0.10 -0.04 1.80 1.79 3da1A1 ARG 171 HG2 -0.01 0.00 -0.06 -0.04 1.67 1.56 3da1A1 ARG 171 HG3 0.01 -0.06 0.08 -0.04 1.67 1.66 3da1A1 ARG 171 HD2 -0.10 -0.01 0.00 -0.04 3.22 3.07 3da1A1 ARG 171 HD3 -0.06 0.19 -0.01 -0.04 3.22 3.30 3da1A1 LEU 172 H -0.09 0.60 -0.15 -0.55 8.37 8.19 3da1A1 LEU 172 HA -0.11 0.07 0.37 -0.75 4.35 3.92 3da1A1 LEU 172 HB2 -0.10 -0.03 -0.04 -0.04 1.64 1.42 3da1A1 LEU 172 HB3 -0.12 0.04 0.08 -0.04 1.64 1.60 3da1A1 LEU 172 HG -0.27 -0.03 -0.17 -0.04 1.64 1.13 3da1A1 LEU 172 HD13 -0.11 0.01 -0.07 -0.04 0.93 0.72 3da1A1 LEU 172 HD23 -0.06 -0.02 -0.13 -0.04 0.89 0.63 3da1A1 THR 173 H -0.10 0.48 -0.12 -0.55 8.28 7.99 3da1A1 THR 173 HA -0.16 -0.09 0.31 -0.75 4.39 3.69 3da1A1 THR 173 HB -0.04 0.27 0.12 -0.04 4.32 4.63 3da1A1 THR 173 HG23 -0.02 -0.06 -0.26 -0.04 1.22 0.84 3da1A1 LEU 174 H -0.04 0.42 -0.35 -0.55 8.37 7.86 3da1A1 LEU 174 HA -0.08 -0.02 0.39 -0.75 4.35 3.88 3da1A1 LEU 174 HB2 0.02 0.04 0.09 -0.04 1.64 1.75 3da1A1 LEU 174 HB3 0.01 0.08 0.16 -0.04 1.64 1.85 3da1A1 LEU 174 HG 0.05 0.03 -0.12 -0.04 1.64 1.56 3da1A1 LEU 174 HD13 0.11 -0.01 0.04 -0.04 0.93 1.03 3da1A1 LEU 174 HD23 0.10 -0.00 -0.01 -0.04 0.89 0.93 3da1A1 GLU 175 H -0.04 0.65 -0.02 -0.55 8.60 8.65 3da1A1 GLU 175 HA 0.01 0.03 0.46 -0.75 4.29 4.04 3da1A1 GLU 175 HB2 -0.04 -0.01 0.09 -0.04 2.09 2.09 3da1A1 GLU 175 HB3 0.04 -0.05 0.15 -0.04 1.99 2.09 3da1A1 GLU 175 HG2 0.00 0.62 0.20 -0.04 2.34 3.12 3da1A1 GLU 175 HG3 -0.00 -0.11 -0.01 -0.04 2.34 2.18 3da1A1 ILE 176 H -0.10 0.44 -0.45 -0.55 8.25 7.59 3da1A1 ILE 176 HA -0.06 0.02 0.39 -0.75 4.18 3.78 3da1A1 ILE 176 HB -0.14 0.22 0.08 -0.04 1.89 2.01 3da1A1 ILE 176 HG12 -0.06 -0.04 -0.06 -0.04 1.49 1.30 3da1A1 ILE 176 HG13 -0.14 0.22 -0.03 -0.04 1.21 1.21 3da1A1 ILE 176 HG23 -0.06 -0.03 -0.15 -0.04 0.93 0.65 3da1A1 ILE 176 HD13 -0.51 -0.05 -0.10 -0.04 0.88 0.18 3da1A1 LYS 178 HA -0.53 -0.04 0.34 -0.75 4.32 3.34 3da1A1 LYS 178 HB2 -0.04 -0.04 0.09 -0.04 1.87 1.84 3da1A1 LYS 178 HB3 -0.06 -0.05 0.03 -0.04 1.79 1.67 3da1A1 LYS 178 HG2 0.02 0.12 0.13 -0.04 1.46 1.69 3da1A1 LYS 178 HG3 -0.05 0.08 0.12 -0.04 1.46 1.57 3da1A1 LYS 178 HD2 0.12 -0.02 -0.04 -0.04 1.69 1.70 3da1A1 LYS 178 HD3 0.08 -0.06 -0.13 -0.04 1.68 1.53 3da1A1 LYS 178 HE2 0.17 -0.11 -0.03 -0.04 2.99 2.98 3da1A1 LYS 178 HE3 0.11 0.20 0.03 -0.04 2.99 3.28 3da1A1 GLU 179 H -0.11 0.42 -1.15 -0.55 8.60 7.22 3da1A1 GLU 179 HA -0.06 0.02 0.49 -0.75 4.29 3.99 3da1A1 GLU 179 HB2 -0.03 -0.03 0.19 -0.04 2.09 2.17 3da1A1 GLU 179 HB3 -0.05 0.07 0.16 -0.04 1.99 2.13 3da1A1 GLU 179 HG2 -0.02 0.10 -0.02 -0.04 2.34 2.36 3da1A1 GLU 179 HG3 -0.03 -0.06 -0.11 -0.04 2.34 2.10 3da1A1 ALA 180 H -0.13 0.65 0.36 -0.55 8.40 8.73 3da1A1 ALA 180 HA -0.07 0.04 0.36 -0.75 4.34 3.92 3da1A1 ALA 180 HB3 -0.11 -0.00 -0.10 -0.04 1.41 1.16 3da1A1 VAL 181 H -0.27 0.15 -0.27 -0.55 8.24 7.30 3da1A1 VAL 181 HA -0.14 0.31 0.41 -0.75 4.13 3.96 3da1A1 VAL 181 HB -0.59 0.07 0.08 -0.04 2.12 1.64 3da1A1 VAL 181 HG13 -0.22 0.03 -0.08 -0.04 0.97 0.66 3da1A1 VAL 181 HG23 -0.52 -0.01 -0.10 -0.04 0.95 0.28 3da1A1 ALA 182 H -0.17 0.53 -0.21 -0.55 8.40 8.00 3da1A1 ALA 182 HA -0.06 -0.02 0.38 -0.75 4.34 3.89 3da1A1 ALA 182 HB3 -0.05 0.02 0.15 -0.04 1.41 1.50 3da1A1 ARG 183 H -0.06 0.40 -0.58 -0.55 8.46 7.66 3da1A1 ARG 183 HA -0.02 0.11 0.87 -0.75 4.34 4.54 3da1A1 ARG 183 HB2 -0.03 0.06 0.06 -0.04 1.90 1.94 3da1A1 ARG 183 HB3 -0.02 -0.09 0.14 -0.04 1.80 1.79 3da1A1 ARG 183 HG2 -0.03 -0.06 -0.16 -0.04 1.67 1.38 3da1A1 ARG 183 HG3 -0.04 0.26 0.00 -0.04 1.67 1.86 3da1A1 ARG 183 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.09 3da1A1 ARG 183 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.12 3da1A1 GLY 184 H -0.04 0.66 -0.14 -0.55 8.43 8.36 3da1A1 GLY 184 HA2 -0.01 -0.05 0.29 -0.51 4.01 3.73 3da1A1 GLY 184 HA3 -0.01 0.15 1.01 -0.51 4.01 4.65 3da1A1 ALA 185 H -0.05 0.38 0.06 -0.55 8.40 8.25 3da1A1 ALA 185 HA -0.01 0.15 0.58 -0.75 4.34 4.31 3da1A1 ALA 185 HB3 -0.05 -0.05 -0.29 -0.04 1.41 0.98 3da1A1 VAL 186 H 0.01 0.43 0.35 -0.55 8.24 8.48 3da1A1 VAL 186 HA 0.04 0.17 0.89 -0.75 4.13 4.48 3da1A1 VAL 186 HB 0.04 -0.09 0.11 -0.04 2.12 2.13 3da1A1 VAL 186 HG13 0.05 0.01 0.06 -0.04 0.97 1.05 3da1A1 VAL 186 HG23 0.02 0.04 0.02 -0.04 0.95 0.99 3da1A1 ALA 187 H 0.15 0.28 0.17 -0.55 8.40 8.46 3da1A1 ALA 187 HA 0.14 0.20 0.95 -0.75 4.34 4.88 3da1A1 ALA 187 HB3 0.19 -0.01 -0.14 -0.04 1.41 1.41 3da1A1 LEU 188 H 0.22 0.38 0.17 -0.55 8.37 8.60 3da1A1 LEU 188 HA 0.13 0.12 0.68 -0.75 4.35 4.52 3da1A1 LEU 188 HB2 0.01 -0.04 -0.01 -0.04 1.64 1.56 3da1A1 LEU 188 HB3 -0.03 0.07 -0.08 -0.04 1.64 1.56 3da1A1 LEU 188 HG 0.06 0.17 -0.42 -0.04 1.64 1.42 3da1A1 LEU 188 HD13 -0.04 -0.01 -0.26 -0.04 0.93 0.58 3da1A1 LEU 188 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 3da1A1 ASN 189 H -0.22 0.16 0.12 -0.55 8.53 8.04 3da1A1 ASN 189 HA -0.61 0.08 0.77 -0.75 4.76 4.25 3da1A1 ASN 189 HB2 -0.96 0.36 0.29 -0.04 2.88 2.53 3da1A1 ASN 189 HB3 -1.79 -0.12 0.03 -0.04 2.79 0.88 3da1A1 ASN 189 HD21 0.02 -0.04 0.00 -0.04 7.03 6.97 3da1A1 ASN 189 HD22 -0.38 -0.15 0.11 -0.04 7.74 7.27 3da1A1 TYR 190 H -0.60 0.52 0.70 -0.55 8.29 8.37 3da1A1 TYR 190 HA -0.13 0.04 0.34 -0.75 4.56 4.05 3da1A1 TYR 190 HB2 -0.12 0.19 -0.07 -0.04 3.06 3.02 3da1A1 TYR 190 HB3 -0.08 -0.21 0.09 -0.04 2.98 2.75 3da1A1 TYR 190 HD2 -0.11 0.02 -0.11 -0.04 7.15 6.91 3da1A1 TYR 190 HE2 -0.06 -0.07 -0.08 -0.04 6.85 6.60 3da1A1 LYS 192 HA -0.12 -0.15 0.21 -0.75 4.32 3.50 3da1A1 LYS 192 HB2 -0.09 -0.00 -0.09 -0.04 1.87 1.65 3da1A1 LYS 192 HB3 -0.06 0.01 0.06 -0.04 1.79 1.76 3da1A1 LYS 192 HG2 -0.09 0.03 -0.57 -0.04 1.46 0.79 3da1A1 LYS 192 HG3 -0.14 -0.04 -0.12 -0.04 1.46 1.11 3da1A1 LYS 192 HD2 -0.07 -0.01 -0.08 -0.04 1.69 1.49 3da1A1 LYS 192 HD3 -0.05 -0.00 -0.10 -0.04 1.68 1.49 3da1A1 LYS 192 HE2 -0.05 0.04 -0.11 -0.04 2.99 2.83 3da1A1 LYS 192 HE3 -0.09 -0.02 -0.08 -0.04 2.99 2.76 3da1A1 VAL 193 H -0.14 0.06 0.04 -0.55 8.24 7.65 3da1A1 VAL 193 HA -0.14 0.26 0.55 -0.75 4.13 4.05 3da1A1 VAL 193 HB -0.19 -0.06 0.12 -0.04 2.12 1.94 3da1A1 VAL 193 HG13 -0.42 -0.02 -0.14 -0.04 0.97 0.34 3da1A1 VAL 193 HG23 -0.11 -0.00 -0.06 -0.04 0.95 0.73 3da1A1 GLU 194 H -0.13 0.69 0.46 -0.55 8.60 9.08 3da1A1 GLU 194 HA -0.10 0.16 0.92 -0.75 4.29 4.51 3da1A1 GLU 194 HB2 -0.06 0.01 0.03 -0.04 2.09 2.03 3da1A1 GLU 194 HB3 -0.05 -0.06 0.07 -0.04 1.99 1.92 3da1A1 GLU 194 HG2 -0.06 -0.03 -0.21 -0.04 2.34 2.00 3da1A1 GLU 194 HG3 -0.06 0.23 -0.09 -0.04 2.34 2.37 3da1A1 SER 195 H -0.20 0.20 0.25 -0.55 8.46 8.16 3da1A1 SER 195 HA -0.11 0.11 0.62 -0.75 4.49 4.36 3da1A1 SER 195 HB2 -0.02 0.11 -0.08 -0.04 3.95 3.91 3da1A1 SER 195 HB3 -0.05 -0.07 -0.08 -0.04 3.93 3.69 3da1A1 PHE 196 H 0.11 0.23 0.17 -0.55 8.34 8.30 3da1A1 PHE 196 HA -0.16 0.17 1.01 -0.75 4.62 4.89 3da1A1 PHE 196 HB2 -0.03 0.13 0.10 -0.04 3.15 3.30 3da1A1 PHE 196 HB3 -0.69 0.01 -0.03 -0.04 3.06 2.30 3da1A1 PHE 196 HD2 -0.06 0.20 -0.19 -0.04 7.28 7.18 3da1A1 PHE 196 HE2 -0.02 0.13 -0.15 -0.04 7.38 7.30 3da1A1 PHE 196 HZ -0.01 -0.06 -0.16 -0.04 7.32 7.05 3da1A1 ILE 197 H -0.10 0.73 0.32 -0.55 8.25 8.65 3da1A1 ILE 197 HA -0.03 0.13 0.86 -0.75 4.18 4.38 3da1A1 ILE 197 HB -0.25 -0.08 0.02 -0.04 1.89 1.54 3da1A1 ILE 197 HG12 -0.08 0.01 -0.35 -0.04 1.49 1.03 3da1A1 ILE 197 HG13 -0.16 -0.01 -0.57 -0.04 1.21 0.43 3da1A1 ILE 197 HG23 -0.06 0.02 -0.15 -0.04 0.93 0.70 3da1A1 ILE 197 HD13 -0.33 0.02 -0.16 -0.04 0.88 0.37 3da1A1 TYR 198 H 0.17 0.15 0.11 -0.55 8.29 8.17 3da1A1 TYR 198 HA 0.02 0.40 1.02 -0.75 4.56 5.24 3da1A1 TYR 198 HB2 0.03 -0.05 -0.04 -0.04 3.06 2.96 3da1A1 TYR 198 HB3 0.02 -0.08 -0.19 -0.04 2.98 2.68 3da1A1 TYR 198 HD2 0.02 0.03 -0.30 -0.04 7.15 6.85 3da1A1 TYR 198 HE2 0.01 0.01 -0.07 -0.04 6.85 6.76 3da1A1 ASP 199 H 0.15 0.69 0.14 -0.55 8.40 8.83 3da1A1 ASP 199 HA 0.10 0.02 0.65 -0.75 4.63 4.64 3da1A1 ASP 199 HB2 0.10 0.04 -0.29 -0.04 2.71 2.52 3da1A1 ASP 199 HB3 0.08 0.06 0.04 -0.04 2.70 2.84 3da1A1 GLN 200 H 0.06 0.15 0.10 -0.55 8.47 8.24 3da1A1 GLN 200 HA 0.04 0.01 0.35 -0.75 4.36 4.01 3da1A1 GLN 200 HB2 0.04 0.22 -0.01 -0.04 2.15 2.37 3da1A1 GLN 200 HB3 0.03 0.01 0.23 -0.04 2.02 2.25 3da1A1 GLN 200 HG2 0.03 -0.02 0.06 -0.04 2.40 2.42 3da1A1 GLN 200 HG3 0.04 -0.04 -0.12 -0.04 2.39 2.23 3da1A1 GLN 200 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 3da1A1 GLN 200 HE22 0.02 -0.03 0.02 -0.04 7.69 7.65 3da1A1 GLY 201 H 0.06 0.02 -0.21 -0.55 8.43 7.76 3da1A1 GLY 201 HA2 0.01 -0.04 0.26 -0.51 4.01 3.74 3da1A1 GLY 201 HA3 0.03 0.13 0.44 -0.51 4.01 4.09 3da1A1 LYS 202 H 0.09 0.43 -0.72 -0.55 8.42 7.67 3da1A1 LYS 202 HA 0.10 0.19 1.04 -0.75 4.32 4.91 3da1A1 LYS 202 HB2 0.05 0.08 0.08 -0.04 1.87 2.04 3da1A1 LYS 202 HB3 0.05 0.06 -0.06 -0.04 1.79 1.79 3da1A1 LYS 202 HG2 0.04 -0.05 0.03 -0.04 1.46 1.43 3da1A1 LYS 202 HG3 0.04 0.17 0.12 -0.04 1.46 1.74 3da1A1 LYS 202 HD2 0.05 0.04 -0.14 -0.04 1.69 1.61 3da1A1 LYS 202 HD3 0.04 -0.04 -0.06 -0.04 1.68 1.58 3da1A1 LYS 202 HE2 0.03 -0.06 -0.06 -0.04 2.99 2.87 3da1A1 LYS 202 HE3 0.04 0.04 -0.32 -0.04 2.99 2.70 3da1A1 VAL 203 H 0.02 0.41 0.27 -0.55 8.24 8.38 3da1A1 VAL 203 HA -0.35 0.11 0.60 -0.75 4.13 3.74 3da1A1 VAL 203 HB -0.37 -0.08 0.04 -0.04 2.12 1.66 3da1A1 VAL 203 HG13 -0.12 0.09 -0.04 -0.04 0.97 0.87 3da1A1 VAL 203 HG23 -0.36 -0.00 -0.10 -0.04 0.95 0.45 3da1A1 VAL 204 H -0.15 0.55 0.43 -0.55 8.24 8.52 3da1A1 VAL 204 HA -0.01 0.37 0.92 -0.75 4.13 4.67 3da1A1 VAL 204 HB 0.11 -0.05 0.09 -0.04 2.12 2.22 3da1A1 VAL 204 HG13 0.05 0.03 -0.24 -0.04 0.97 0.77 3da1A1 VAL 204 HG23 0.00 0.00 -0.25 -0.04 0.95 0.66 3da1A1 GLY 205 H -0.14 0.18 0.31 -0.55 8.43 8.23 3da1A1 GLY 205 HA2 -0.12 0.05 0.43 -0.51 4.01 3.85 3da1A1 GLY 205 HA3 -0.45 0.17 0.59 -0.51 4.01 3.80 3da1A1 VAL 206 H -0.13 0.43 0.29 -0.55 8.24 8.27 3da1A1 VAL 206 HA -0.10 0.18 1.09 -0.75 4.13 4.54 3da1A1 VAL 206 HB -0.19 -0.04 0.05 -0.04 2.12 1.89 3da1A1 VAL 206 HG13 0.03 -0.01 -0.23 -0.04 0.97 0.72 3da1A1 VAL 206 HG23 -0.06 0.00 -0.20 -0.04 0.95 0.66 3da1A1 VAL 207 H -0.17 0.36 0.31 -0.55 8.24 8.19 3da1A1 VAL 207 HA -0.05 0.31 1.01 -0.75 4.13 4.65 3da1A1 VAL 207 HB -0.08 -0.20 0.21 -0.04 2.12 2.01 3da1A1 VAL 207 HG13 -0.03 0.02 -0.06 -0.04 0.97 0.85 3da1A1 VAL 207 HG23 -0.05 0.04 -0.24 -0.04 0.95 0.66 3da1A1 ALA 208 H 0.01 0.46 0.14 -0.55 8.40 8.47 3da1A1 ALA 208 HA -0.05 0.46 0.99 -0.75 4.34 5.00 3da1A1 ALA 208 HB3 -0.02 0.00 -0.25 -0.04 1.41 1.10 3da1A1 LYS 209 H -0.02 0.68 0.30 -0.55 8.42 8.82 3da1A1 LYS 209 HA 0.04 0.19 0.98 -0.75 4.32 4.77 3da1A1 LYS 209 HB2 -0.02 -0.08 -0.05 -0.04 1.87 1.68 3da1A1 LYS 209 HB3 -0.02 0.00 0.12 -0.04 1.79 1.85 3da1A1 LYS 209 HG2 -0.01 -0.08 -0.31 -0.04 1.46 1.02 3da1A1 LYS 209 HG3 -0.00 0.14 -0.37 -0.04 1.46 1.18 3da1A1 LYS 209 HD2 -0.02 -0.07 -0.09 -0.04 1.69 1.47 3da1A1 LYS 209 HD3 -0.02 -0.02 -0.10 -0.04 1.68 1.49 3da1A1 LYS 209 HE2 -0.03 0.26 -0.08 -0.04 2.99 3.10 3da1A1 LYS 209 HE3 -0.03 -0.01 -0.26 -0.04 2.99 2.65 3da1A1 ASP 210 H 0.13 0.78 0.21 -0.55 8.40 8.98 3da1A1 ASP 210 HA 0.04 0.29 0.56 -0.75 4.63 4.77 3da1A1 ASP 210 HB2 0.22 0.10 0.04 -0.04 2.71 3.03 3da1A1 ASP 210 HB3 0.12 -0.21 0.23 -0.04 2.70 2.80 3da1A1 ARG 211 H 0.04 0.79 0.42 -0.55 8.46 9.16 3da1A1 ARG 211 HA -0.01 0.01 0.27 -0.75 4.34 3.86 3da1A1 ARG 211 HB2 0.16 0.00 0.09 -0.04 1.90 2.11 3da1A1 ARG 211 HB3 0.05 -0.07 0.07 -0.04 1.80 1.80 3da1A1 ARG 211 HG2 0.00 0.10 -0.10 -0.04 1.67 1.63 3da1A1 ARG 211 HG3 0.02 0.02 -0.27 -0.04 1.67 1.41 3da1A1 ARG 211 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.06 3da1A1 ARG 211 HD3 0.04 -0.04 -0.04 -0.04 3.22 3.14 3da1A1 LEU 212 H -0.01 0.09 -0.42 -0.55 8.37 7.48 3da1A1 LEU 212 HA -0.13 0.18 0.81 -0.75 4.35 4.46 3da1A1 LEU 212 HB2 -0.07 -0.02 0.05 -0.04 1.64 1.57 3da1A1 LEU 212 HB3 -0.09 0.03 0.04 -0.04 1.64 1.59 3da1A1 LEU 212 HG -0.25 -0.01 -0.06 -0.04 1.64 1.27 3da1A1 LEU 212 HD13 -0.23 0.01 -0.01 -0.04 0.93 0.66 3da1A1 LEU 212 HD23 -0.38 0.01 -0.06 -0.04 0.89 0.42 3da1A1 THR 213 H -0.01 0.12 0.02 -0.55 8.28 7.86 3da1A1 THR 213 HA -0.03 0.23 0.94 -0.75 4.39 4.77 3da1A1 THR 213 HB 0.01 -0.01 0.12 -0.04 4.32 4.40 3da1A1 THR 213 HG23 0.00 0.00 -0.07 -0.04 1.22 1.11 3da1A1 ASP 214 H -0.02 0.63 0.14 -0.55 8.40 8.60 3da1A1 ASP 214 HA -0.02 0.07 0.22 -0.75 4.63 4.15 3da1A1 ASP 214 HB2 -0.05 0.02 -0.47 -0.04 2.71 2.17 3da1A1 ASP 214 HB3 -0.03 -0.01 0.14 -0.04 2.70 2.75 3da1A1 THR 215 H 0.01 -0.03 -0.33 -0.55 8.28 7.38 3da1A1 THR 215 HA -0.08 0.12 0.58 -0.75 4.39 4.25 3da1A1 THR 215 HB -0.06 0.01 0.05 -0.04 4.32 4.28 3da1A1 THR 215 HG23 0.15 -0.03 -0.04 -0.04 1.22 1.27 3da1A1 THR 216 H -0.23 0.13 0.21 -0.55 8.28 7.85 3da1A1 THR 216 HA -0.04 0.29 0.98 -0.75 4.39 4.87 3da1A1 THR 216 HB -0.10 -0.05 0.03 -0.04 4.32 4.15 3da1A1 THR 216 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.06 3da1A1 HIS 217 H 0.08 0.49 0.32 -0.55 8.41 8.75 3da1A1 HIS 217 HA 0.01 0.12 0.69 -0.75 4.63 4.70 3da1A1 HIS 217 HB2 0.00 -0.00 -0.11 -0.04 3.26 3.11 3da1A1 HIS 217 HB3 0.02 0.05 0.08 -0.04 3.20 3.31 3da1A1 HIS 217 HD2 -0.01 0.21 -0.24 -0.04 6.97 6.89 3da1A1 HIS 217 HE1 0.00 -0.06 -0.11 -0.04 7.75 7.54 3da1A1 THR 218 H 0.15 0.28 0.18 -0.55 8.28 8.33 3da1A1 THR 218 HA 0.02 0.25 1.07 -0.75 4.39 4.98 3da1A1 THR 218 HB 0.09 0.05 0.00 -0.04 4.32 4.42 3da1A1 THR 218 HG23 0.06 -0.02 -0.17 -0.04 1.22 1.05 3da1A1 ILE 219 H -0.06 0.43 0.24 -0.55 8.25 8.30 3da1A1 ILE 219 HA 0.13 0.25 0.91 -0.75 4.18 4.71 3da1A1 ILE 219 HB -0.01 -0.16 -0.02 -0.04 1.89 1.65 3da1A1 ILE 219 HG12 0.02 -0.15 -0.48 -0.04 1.49 0.84 3da1A1 ILE 219 HG13 0.00 -0.03 -0.19 -0.04 1.21 0.95 3da1A1 ILE 219 HG23 0.04 0.04 -0.16 -0.04 0.93 0.81 3da1A1 ILE 219 HD13 0.03 0.08 -0.03 -0.04 0.88 0.93 3da1A1 TYR 220 H 0.27 0.24 0.13 -0.55 8.29 8.38 3da1A1 TYR 220 HA 0.02 0.26 1.11 -0.75 4.56 5.19 3da1A1 TYR 220 HB2 0.02 -0.03 0.03 -0.04 3.06 3.03 3da1A1 TYR 220 HB3 0.01 0.08 0.02 -0.04 2.98 3.05 3da1A1 TYR 220 HD2 0.02 0.02 -0.20 -0.04 7.15 6.94 3da1A1 TYR 220 HE2 0.02 -0.03 -0.16 -0.04 6.85 6.64 3da1A1 ALA 221 H 0.06 0.77 0.19 -0.55 8.40 8.87 3da1A1 ALA 221 HA 0.07 0.29 0.61 -0.75 4.34 4.55 3da1A1 ALA 221 HB3 0.03 -0.03 -0.39 -0.04 1.41 0.98 3da1A1 LYS 222 H 0.04 0.59 0.25 -0.55 8.42 8.75 3da1A1 LYS 222 HA 0.04 -0.01 0.49 -0.75 4.32 4.09 3da1A1 LYS 222 HB2 0.03 0.16 0.37 -0.04 1.87 2.39 3da1A1 LYS 222 HB3 0.03 -0.05 0.08 -0.04 1.79 1.81 3da1A1 LYS 222 HG2 0.03 -0.05 0.05 -0.04 1.46 1.45 3da1A1 LYS 222 HG3 0.04 0.06 0.05 -0.04 1.46 1.56 3da1A1 LYS 222 HD2 0.02 -0.03 0.05 -0.04 1.69 1.70 3da1A1 LYS 222 HD3 0.02 0.01 0.04 -0.04 1.68 1.72 3da1A1 LYS 222 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 3da1A1 LYS 222 HE3 0.03 0.00 -0.07 -0.04 2.99 2.91 3da1A1 LYS 223 H 0.03 0.51 0.08 -0.55 8.42 8.49 3da1A1 LYS 223 HA 0.02 0.21 0.89 -0.75 4.32 4.69 3da1A1 LYS 223 HB2 0.03 0.07 0.10 -0.04 1.87 2.03 3da1A1 LYS 223 HB3 0.03 -0.10 -0.06 -0.04 1.79 1.62 3da1A1 LYS 223 HG2 0.03 0.05 -0.24 -0.04 1.46 1.26 3da1A1 LYS 223 HG3 0.04 -0.05 -0.01 -0.04 1.46 1.40 3da1A1 LYS 223 HD2 0.06 -0.07 0.04 -0.04 1.69 1.68 3da1A1 LYS 223 HD3 0.04 0.15 0.16 -0.04 1.68 1.98 3da1A1 LYS 223 HE2 0.04 0.05 -0.02 -0.04 2.99 3.02 3da1A1 LYS 223 HE3 0.05 -0.05 0.05 -0.04 2.99 3.01 3da1A1 VAL 224 H 0.01 0.25 0.06 -0.55 8.24 8.01 3da1A1 VAL 224 HA 0.03 0.31 1.12 -0.75 4.13 4.84 3da1A1 VAL 224 HB -0.04 -0.06 0.02 -0.04 2.12 2.01 3da1A1 VAL 224 HG13 0.15 -0.01 -0.24 -0.04 0.97 0.83 3da1A1 VAL 224 HG23 0.01 0.02 -0.44 -0.04 0.95 0.49 3da1A1 VAL 225 H 0.03 0.57 0.26 -0.55 8.24 8.55 3da1A1 VAL 225 HA 0.01 0.17 0.92 -0.75 4.13 4.48 3da1A1 VAL 225 HB 0.02 -0.02 0.07 -0.04 2.12 2.15 3da1A1 VAL 225 HG13 0.00 -0.03 -0.20 -0.04 0.97 0.70 3da1A1 VAL 225 HG23 0.02 0.01 -0.14 -0.04 0.95 0.80 3da1A1 ASN 226 H 0.03 1.12 0.43 -0.55 8.53 9.56 3da1A1 ASN 226 HA 0.07 0.13 1.08 -0.75 4.76 5.29 3da1A1 ASN 226 HB2 0.16 0.07 -0.05 -0.04 2.88 3.02 3da1A1 ASN 226 HB3 0.09 0.09 0.11 -0.04 2.79 3.04 3da1A1 ASN 226 HD21 0.15 0.02 0.06 -0.04 7.03 7.22 3da1A1 ASN 226 HD22 0.13 0.03 -0.04 -0.04 7.74 7.82 3da1A1 ALA 227 H 0.04 0.47 0.08 -0.55 8.40 8.44 3da1A1 ALA 227 HA 0.04 0.10 0.88 -0.75 4.34 4.61 3da1A1 ALA 227 HB3 0.03 0.00 0.03 -0.04 1.41 1.42 3da1A1 ALA 228 H 0.09 0.19 -0.35 -0.55 8.40 7.79 3da1A1 ALA 228 HA 0.06 0.13 0.59 -0.75 4.34 4.36 3da1A1 ALA 228 HB3 0.11 0.01 -0.09 -0.04 1.41 1.41 3da1A1 GLY 229 H 0.12 0.13 -0.39 -0.55 8.43 7.75 3da1A1 GLY 229 HA2 0.12 0.14 0.29 -0.51 4.01 4.06 3da1A1 GLY 229 HA3 0.23 0.05 0.41 -0.51 4.01 4.20 3da1A1 PRO 230 HA -0.00 0.10 0.46 -0.51 4.44 4.49 3da1A1 PRO 230 HB2 -0.34 0.01 0.06 -0.04 2.28 1.97 3da1A1 PRO 230 HB3 -0.13 0.10 0.01 -0.04 2.02 1.96 3da1A1 PRO 230 HG2 -0.76 0.05 0.06 -0.04 2.03 1.35 3da1A1 PRO 230 HG3 -0.28 0.10 0.15 -0.04 2.03 1.96 3da1A1 PRO 230 HD2 0.27 0.00 0.30 -0.04 3.68 4.20 3da1A1 PRO 230 HD3 0.04 0.21 0.23 -0.04 3.65 4.10 3da1A1 TRP 231 H 0.46 0.46 -0.64 -0.55 7.97 7.70 3da1A1 TRP 231 HA 0.04 0.15 0.72 -0.75 4.62 4.78 3da1A1 TRP 231 HB2 0.02 0.28 0.06 -0.04 3.23 3.56 3da1A1 TRP 231 HB3 0.02 -0.09 0.06 -0.04 3.23 3.19 3da1A1 TRP 231 HD1 0.02 -0.02 0.00 -0.04 7.22 7.18 3da1A1 TRP 231 HE1 0.02 -0.04 -0.09 -0.04 10.20 10.05 3da1A1 TRP 231 HE3 0.01 0.24 0.09 -0.04 7.59 7.90 3da1A1 TRP 231 HZ2 0.02 -0.01 -0.17 -0.04 7.44 7.23 3da1A1 TRP 231 HZ3 0.00 -0.20 0.07 -0.04 7.13 6.96 3da1A1 TRP 231 HH2 0.01 0.07 -0.00 -0.04 7.19 7.22 3da1A1 VAL 232 H 0.22 0.57 -0.36 -0.55 8.24 8.11 3da1A1 VAL 232 HA 0.17 -0.04 0.21 -0.75 4.13 3.72 3da1A1 VAL 232 HB 0.16 0.08 -0.04 -0.04 2.12 2.27 3da1A1 VAL 232 HG13 0.21 -0.01 -0.30 -0.04 0.97 0.82 3da1A1 VAL 232 HG23 0.13 0.06 -0.11 -0.04 0.95 0.99 3da1A1 ASP 233 H 0.13 0.19 -0.37 -0.55 8.40 7.80 3da1A1 ASP 233 HA 0.09 0.06 0.42 -0.75 4.63 4.44 3da1A1 ASP 233 HB2 0.10 0.08 0.01 -0.04 2.71 2.85 3da1A1 ASP 233 HB3 0.07 0.04 0.01 -0.04 2.70 2.78 3da1A1 THR 234 H 0.16 0.58 -0.20 -0.55 8.28 8.28 3da1A1 THR 234 HA 0.09 0.08 0.48 -0.75 4.39 4.28 3da1A1 THR 234 HB 0.17 0.05 0.05 -0.04 4.32 4.55 3da1A1 THR 234 HG23 0.10 0.00 -0.01 -0.04 1.22 1.27 3da1A1 LEU 235 H 0.14 0.34 -0.15 -0.55 8.37 8.15 3da1A1 LEU 235 HA 0.09 0.11 0.42 -0.75 4.35 4.22 3da1A1 LEU 235 HB2 0.16 0.09 0.03 -0.04 1.64 1.87 3da1A1 LEU 235 HB3 0.26 0.01 -0.05 -0.04 1.64 1.81 3da1A1 LEU 235 HG 0.05 -0.02 -0.06 -0.04 1.64 1.57 3da1A1 LEU 235 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.84 3da1A1 LEU 235 HD23 -0.15 0.03 -0.08 -0.04 0.89 0.65 3da1A1 ARG 236 H 0.12 0.24 -0.47 -0.55 8.46 7.80 3da1A1 ARG 236 HA 0.10 0.09 0.33 -0.75 4.34 4.12 3da1A1 ARG 236 HB2 0.04 0.10 0.10 -0.04 1.90 2.10 3da1A1 ARG 236 HB3 -0.02 -0.07 -0.18 -0.04 1.80 1.49 3da1A1 ARG 236 HG2 0.08 -0.02 -0.15 -0.04 1.67 1.54 3da1A1 ARG 236 HG3 0.12 0.34 -0.09 -0.04 1.67 1.99 3da1A1 ARG 236 HD2 0.16 -0.05 -0.19 -0.04 3.22 3.10 3da1A1 ARG 236 HD3 0.04 -0.08 -0.18 -0.04 3.22 2.96 3da1A1 GLU 237 H 0.07 0.41 -0.35 -0.55 8.60 8.19 3da1A1 GLU 237 HA -0.00 -0.03 0.63 -0.75 4.29 4.13 3da1A1 GLU 237 HB2 0.05 0.23 0.24 -0.04 2.09 2.58 3da1A1 GLU 237 HB3 0.03 -0.01 0.05 -0.04 1.99 2.02 3da1A1 GLU 237 HG2 -0.02 -0.06 0.09 -0.04 2.34 2.31 3da1A1 GLU 237 HG3 0.02 0.18 0.10 -0.04 2.34 2.60 3da1A1 LYS 238 H 0.13 0.37 -0.20 -0.55 8.42 8.16 3da1A1 LYS 238 HA 0.12 0.09 0.48 -0.75 4.32 4.26 3da1A1 LYS 238 HB2 0.11 0.05 0.01 -0.04 1.87 2.01 3da1A1 LYS 238 HB3 0.06 -0.09 0.07 -0.04 1.79 1.79 3da1A1 LYS 238 HG2 0.03 -0.01 0.03 -0.04 1.46 1.47 3da1A1 LYS 238 HG3 0.04 0.17 0.06 -0.04 1.46 1.69 3da1A1 LYS 238 HD2 -0.14 -0.08 -0.21 -0.04 1.69 1.22 3da1A1 LYS 238 HD3 -0.10 0.23 -0.35 -0.04 1.68 1.42 3da1A1 LYS 238 HE2 -0.06 0.03 0.06 -0.04 2.99 2.98 3da1A1 LYS 238 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.91 3da1A1 ASP 239 H 0.19 0.03 -0.99 -0.55 8.40 7.08 3da1A1 ASP 239 HA 0.36 0.16 0.73 -0.75 4.63 5.12 3da1A1 ASP 239 HB2 -0.08 0.02 -0.07 -0.04 2.71 2.54 3da1A1 ASP 239 HB3 0.10 0.01 -0.02 -0.04 2.70 2.74 3da1A1 ARG 240 H 0.08 0.14 -0.44 -0.55 8.46 7.69 3da1A1 ARG 240 HA -0.00 -0.03 0.43 -0.75 4.34 3.98 3da1A1 ARG 240 HB2 0.03 0.06 0.16 -0.04 1.90 2.12 3da1A1 ARG 240 HB3 0.05 -0.06 0.12 -0.04 1.80 1.88 3da1A1 ARG 240 HG2 0.06 0.19 -0.17 -0.04 1.67 1.71 3da1A1 ARG 240 HG3 0.02 0.02 -0.40 -0.04 1.67 1.26 3da1A1 ARG 240 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 3da1A1 ARG 240 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 3da1A1 SER 241 H -0.08 0.46 0.09 -0.55 8.46 8.39 3da1A1 SER 241 HA 0.10 0.14 0.64 -0.75 4.49 4.62 3da1A1 SER 241 HB2 0.04 -0.06 0.16 -0.04 3.95 4.05 3da1A1 SER 241 HB3 0.04 0.11 -0.17 -0.04 3.93 3.87 3da1A1 LYS 242 H -0.32 0.08 -0.04 -0.55 8.42 7.59 3da1A1 LYS 242 HA -0.18 0.11 0.49 -0.75 4.32 3.99 3da1A1 LYS 242 HB2 -0.09 -0.05 -0.09 -0.04 1.87 1.61 3da1A1 LYS 242 HB3 -0.21 0.00 0.12 -0.04 1.79 1.66 3da1A1 LYS 242 HG2 -0.10 0.04 -0.09 -0.04 1.46 1.27 3da1A1 LYS 242 HG3 -0.03 -0.04 -0.00 -0.04 1.46 1.35 3da1A1 LYS 242 HD2 0.01 0.03 0.00 -0.04 1.69 1.68 3da1A1 LYS 242 HD3 -0.05 0.00 0.03 -0.04 1.68 1.61 3da1A1 LYS 242 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 3da1A1 LYS 242 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 3da1A1 HIS 243 H -0.13 0.54 0.12 -0.55 8.41 8.39 3da1A1 HIS 243 HA -0.05 0.13 0.71 -0.75 4.63 4.66 3da1A1 HIS 243 HB2 -0.03 0.04 -0.08 -0.04 3.26 3.15 3da1A1 HIS 243 HB3 -0.03 -0.04 -0.02 -0.04 3.20 3.08 3da1A1 HIS 243 HD2 -0.01 0.03 -0.15 -0.04 6.97 6.79 3da1A1 HIS 243 HE1 -0.02 -0.02 -0.10 -0.04 7.75 7.57 3da1A1 GLY 244 H 0.08 0.12 0.06 -0.55 8.43 8.15 3da1A1 GLY 244 HA2 0.07 0.00 0.35 -0.51 4.01 3.92 3da1A1 GLY 244 HA3 0.05 0.04 0.58 -0.51 4.01 4.17 3da1A1 LYS 245 H 0.01 0.13 0.22 -0.55 8.42 8.22 3da1A1 LYS 245 HA 0.16 0.23 0.66 -0.75 4.32 4.61 3da1A1 LYS 245 HB2 0.10 -0.01 0.19 -0.04 1.87 2.10 3da1A1 LYS 245 HB3 0.25 -0.03 -0.05 -0.04 1.79 1.92 3da1A1 LYS 245 HG2 0.20 -0.03 0.09 -0.04 1.46 1.67 3da1A1 LYS 245 HG3 0.12 -0.20 -0.10 -0.04 1.46 1.25 3da1A1 LYS 245 HD2 0.11 -0.06 -0.02 -0.04 1.69 1.67 3da1A1 LYS 245 HD3 0.11 0.10 -0.03 -0.04 1.68 1.82 3da1A1 LYS 245 HE2 0.12 -0.00 0.04 -0.04 2.99 3.10 3da1A1 LYS 245 HE3 0.16 0.02 0.10 -0.04 2.99 3.22 3da1A1 TYR 246 H 0.15 0.43 0.27 -0.55 8.29 8.59 3da1A1 TYR 246 HA -0.05 0.13 0.72 -0.75 4.56 4.60 3da1A1 TYR 246 HB2 -0.01 -0.09 0.09 -0.04 3.06 3.01 3da1A1 TYR 246 HB3 -0.04 0.03 -0.20 -0.04 2.98 2.73 3da1A1 TYR 246 HD2 0.01 0.16 0.04 -0.04 7.15 7.33 3da1A1 TYR 246 HE2 -0.06 -0.02 -0.09 -0.04 6.85 6.65 3da1A1 LEU 247 H 0.17 0.11 0.11 -0.55 8.37 8.21 3da1A1 LEU 247 HA -0.03 0.31 1.06 -0.75 4.35 4.93 3da1A1 LEU 247 HB2 0.10 -0.11 0.02 -0.04 1.64 1.61 3da1A1 LEU 247 HB3 0.06 0.05 -0.13 -0.04 1.64 1.57 3da1A1 LEU 247 HG 0.09 0.07 -0.24 -0.04 1.64 1.52 3da1A1 LEU 247 HD13 0.23 0.02 -0.48 -0.04 0.93 0.66 3da1A1 LEU 247 HD23 0.11 -0.03 -0.13 -0.04 0.89 0.81 3da1A1 LYS 248 H 0.02 0.67 0.34 -0.55 8.42 8.89 3da1A1 LYS 248 HA 0.15 0.11 0.88 -0.75 4.32 4.70 3da1A1 LYS 248 HB2 0.12 0.09 0.12 -0.04 1.87 2.15 3da1A1 LYS 248 HB3 0.29 0.03 0.01 -0.04 1.79 2.08 3da1A1 LYS 248 HG2 -0.06 -0.03 -0.27 -0.04 1.46 1.06 3da1A1 LYS 248 HG3 0.36 -0.03 -0.06 -0.04 1.46 1.69 3da1A1 LYS 248 HD2 0.37 -0.01 0.03 -0.04 1.69 2.03 3da1A1 LYS 248 HD3 0.29 0.05 0.12 -0.04 1.68 2.11 3da1A1 LYS 248 HE2 0.16 -0.01 0.00 -0.04 2.99 3.09 3da1A1 LYS 248 HE3 0.35 0.01 -0.04 -0.04 2.99 3.26 3da1A1 LEU 249 H 0.02 0.20 0.21 -0.55 8.37 8.25 3da1A1 LEU 249 HA -0.01 0.21 0.87 -0.75 4.35 4.67 3da1A1 LEU 249 HB2 -0.05 0.11 0.16 -0.04 1.64 1.82 3da1A1 LEU 249 HB3 -0.05 -0.03 -0.07 -0.04 1.64 1.44 3da1A1 LEU 249 HG -0.14 -0.03 -0.13 -0.04 1.64 1.31 3da1A1 LEU 249 HD13 -0.03 -0.01 -0.21 -0.04 0.93 0.64 3da1A1 LEU 249 HD23 -0.12 0.03 -0.03 -0.04 0.89 0.73 3da1A1 SER 250 H -0.05 0.45 0.29 -0.55 8.46 8.61 3da1A1 SER 250 HA -0.00 0.14 0.96 -0.75 4.49 4.84 3da1A1 SER 250 HB2 0.07 -0.04 -0.06 -0.04 3.95 3.87 3da1A1 SER 250 HB3 0.02 0.11 0.08 -0.04 3.93 4.10 3da1A1 LYS 251 H -0.02 0.69 0.25 -0.55 8.42 8.79 3da1A1 LYS 251 HA -0.16 0.32 0.98 -0.75 4.32 4.70 3da1A1 LYS 251 HB2 -0.14 -0.07 0.01 -0.04 1.87 1.62 3da1A1 LYS 251 HB3 -0.04 -0.07 0.01 -0.04 1.79 1.65 3da1A1 LYS 251 HG2 -0.18 0.14 0.13 -0.04 1.46 1.50 3da1A1 LYS 251 HG3 -0.44 -0.08 -0.06 -0.04 1.46 0.84 3da1A1 LYS 251 HD2 -0.06 -0.05 -0.24 -0.04 1.69 1.30 3da1A1 LYS 251 HD3 -0.07 0.02 -0.12 -0.04 1.68 1.47 3da1A1 LYS 251 HE2 0.14 -0.07 -0.00 -0.04 2.99 3.02 3da1A1 LYS 251 HE3 0.09 -0.03 -0.04 -0.04 2.99 2.97 3da1A1 GLY 252 H -0.09 0.48 0.39 -0.55 8.43 8.67 3da1A1 GLY 252 HA2 -0.10 0.09 0.71 -0.51 4.01 4.20 3da1A1 GLY 252 HA3 -0.07 0.08 0.37 -0.51 4.01 3.88 3da1A1 VAL 253 H -0.19 -0.08 0.30 -0.55 8.24 7.71 3da1A1 VAL 253 HA -0.25 0.39 1.24 -0.75 4.13 4.76 3da1A1 VAL 253 HB -0.13 -0.13 0.01 -0.04 2.12 1.84 3da1A1 VAL 253 HG13 -0.16 0.06 -0.17 -0.04 0.97 0.65 3da1A1 VAL 253 HG23 -0.08 -0.02 -0.26 -0.04 0.95 0.55 3da1A1 HIS 254 H -0.65 0.58 0.39 -0.55 8.41 8.19 3da1A1 HIS 254 HA -0.36 0.53 1.09 -0.75 4.63 5.14 3da1A1 HIS 254 HB2 -3.20 -0.11 0.09 -0.04 3.26 0.01 3da1A1 HIS 254 HB3 -1.03 0.08 0.01 -0.04 3.20 2.21 3da1A1 HIS 254 HD2 0.15 0.08 -0.23 -0.04 6.97 6.92 3da1A1 HIS 254 HE1 0.06 -0.06 -0.31 -0.04 7.75 7.40 3da1A1 LEU 255 H -0.09 0.35 0.32 -0.55 8.37 8.40 3da1A1 LEU 255 HA -0.06 0.24 1.02 -0.75 4.35 4.79 3da1A1 LEU 255 HB2 0.06 -0.04 0.11 -0.04 1.64 1.72 3da1A1 LEU 255 HB3 0.05 -0.01 0.16 -0.04 1.64 1.80 3da1A1 LEU 255 HG -0.01 0.01 -0.04 -0.04 1.64 1.55 3da1A1 LEU 255 HD13 0.06 -0.01 0.04 -0.04 0.93 0.98 3da1A1 LEU 255 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 3da1A1 VAL 256 H 0.07 0.40 0.31 -0.55 8.24 8.48 3da1A1 VAL 256 HA 0.20 0.19 0.98 -0.75 4.13 4.75 3da1A1 VAL 256 HB 0.11 -0.06 0.08 -0.04 2.12 2.21 3da1A1 VAL 256 HG13 0.21 0.03 -0.21 -0.04 0.97 0.96 3da1A1 VAL 256 HG23 0.22 0.01 -0.38 -0.04 0.95 0.76 3da1A1 VAL 257 H 0.16 0.55 0.21 -0.55 8.24 8.61 3da1A1 VAL 257 HA 0.12 0.24 1.04 -0.75 4.13 4.78 3da1A1 VAL 257 HB 0.15 0.00 0.00 -0.04 2.12 2.24 3da1A1 VAL 257 HG13 0.14 -0.02 -0.29 -0.04 0.97 0.76 3da1A1 VAL 257 HG23 0.29 0.06 -0.08 -0.04 0.95 1.17 3da1A1 ASP 258 H 0.10 0.22 0.21 -0.55 8.40 8.38 3da1A1 ASP 258 HA 0.11 0.18 0.62 -0.75 4.63 4.79 3da1A1 ASP 258 HB2 0.08 0.09 0.18 -0.04 2.71 3.01 3da1A1 ASP 258 HB3 0.08 -0.07 0.13 -0.04 2.70 2.79 3da1A1 GLN 259 H 0.08 0.64 0.33 -0.55 8.47 8.98 3da1A1 GLN 259 HA 0.06 0.23 0.20 -0.75 4.36 4.10 3da1A1 GLN 259 HB2 0.05 0.00 -0.45 -0.04 2.15 1.71 3da1A1 GLN 259 HB3 0.05 -0.05 0.03 -0.04 2.02 2.01 3da1A1 GLN 259 HG2 0.03 -0.05 -0.12 -0.04 2.40 2.22 3da1A1 GLN 259 HG3 0.03 -0.04 -0.18 -0.04 2.39 2.16 3da1A1 GLN 259 HE21 -0.01 0.10 -0.04 -0.04 6.97 6.98 3da1A1 GLN 259 HE22 0.01 -0.09 -0.06 -0.04 7.69 7.52 3da1A1 SER 260 H 0.06 0.10 -0.20 -0.55 8.46 7.87 3da1A1 SER 260 HA 0.04 0.08 0.31 -0.75 4.49 4.16 3da1A1 SER 260 HB2 0.04 0.01 0.04 -0.04 3.95 3.99 3da1A1 SER 260 HB3 0.04 -0.02 0.07 -0.04 3.93 3.98 3da1A1 ARG 261 H 0.08 0.33 -0.62 -0.55 8.46 7.70 3da1A1 ARG 261 HA 0.04 0.14 0.76 -0.75 4.34 4.52 3da1A1 ARG 261 HB2 0.06 -0.11 -0.01 -0.04 1.90 1.80 3da1A1 ARG 261 HB3 0.09 0.13 0.03 -0.04 1.80 2.01 3da1A1 ARG 261 HG2 0.05 -0.05 0.05 -0.04 1.67 1.67 3da1A1 ARG 261 HG3 0.03 0.02 0.14 -0.04 1.67 1.81 3da1A1 ARG 261 HD2 0.02 0.07 0.06 -0.04 3.22 3.32 3da1A1 ARG 261 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 3da1A1 PHE 262 H 0.15 0.37 -0.49 -0.55 8.34 7.81 3da1A1 PHE 262 HA -0.08 0.08 0.44 -0.75 4.62 4.30 3da1A1 PHE 262 HB2 -0.02 -0.01 -0.28 -0.04 3.15 2.81 3da1A1 PHE 262 HB3 -0.03 -0.04 0.03 -0.04 3.06 2.98 3da1A1 PHE 262 HD2 -0.14 -0.02 -0.19 -0.04 7.28 6.89 3da1A1 PHE 262 HE2 -0.58 -0.03 -0.08 -0.04 7.38 6.66 3da1A1 PHE 262 HZ -0.45 0.03 -0.02 -0.04 7.32 6.84 3da1A1 PRO 263 HA 0.04 0.09 0.50 -0.51 4.44 4.56 3da1A1 PRO 263 HB2 0.02 -0.03 0.11 -0.04 2.28 2.34 3da1A1 PRO 263 HB3 0.04 0.00 0.04 -0.04 2.02 2.05 3da1A1 PRO 263 HG2 0.03 0.00 -0.01 -0.04 2.03 2.00 3da1A1 PRO 263 HG3 0.02 -0.00 -0.01 -0.04 2.03 2.00 3da1A1 PRO 263 HD2 0.04 0.09 -0.09 -0.04 3.68 3.68 3da1A1 PRO 263 HD3 0.05 0.15 -0.22 -0.04 3.65 3.59 3da1A1 LEU 264 H -0.06 0.44 0.10 -0.55 8.37 8.30 3da1A1 LEU 264 HA -0.04 0.02 0.48 -0.75 4.35 4.06 3da1A1 LEU 264 HB2 -0.23 -0.02 -0.00 -0.04 1.64 1.34 3da1A1 LEU 264 HB3 -0.12 0.12 -0.19 -0.04 1.64 1.41 3da1A1 LEU 264 HG -0.59 -0.02 -0.14 -0.04 1.64 0.86 3da1A1 LEU 264 HD13 -0.41 0.01 -0.15 -0.04 0.93 0.34 3da1A1 LEU 264 HD23 -0.15 0.03 -0.02 -0.04 0.89 0.71 3da1A1 ARG 265 H -0.01 0.12 0.22 -0.55 8.46 8.23 3da1A1 ARG 265 HA -0.00 0.03 0.56 -0.75 4.34 4.17 3da1A1 ARG 265 HB2 -0.00 0.04 0.14 -0.04 1.90 2.04 3da1A1 ARG 265 HB3 -0.01 -0.08 0.14 -0.04 1.80 1.82 3da1A1 ARG 265 HG2 0.00 -0.11 0.26 -0.04 1.67 1.79 3da1A1 ARG 265 HG3 -0.00 0.40 0.32 -0.04 1.67 2.35 3da1A1 ARG 265 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 3da1A1 ARG 265 HD3 0.00 -0.00 0.05 -0.04 3.22 3.23 3da1A1 GLN 266 H 0.01 0.19 0.12 -0.55 8.47 8.24 3da1A1 GLN 266 HA 0.03 0.13 0.70 -0.75 4.36 4.46 3da1A1 GLN 266 HB2 0.13 0.09 0.19 -0.04 2.15 2.51 3da1A1 GLN 266 HB3 0.09 -0.06 -0.07 -0.04 2.02 1.93 3da1A1 GLN 266 HG2 0.06 0.23 -0.34 -0.04 2.40 2.31 3da1A1 GLN 266 HG3 0.10 -0.07 -0.22 -0.04 2.39 2.16 3da1A1 GLN 266 HE21 -0.05 0.09 -0.04 -0.04 6.97 6.93 3da1A1 GLN 266 HE22 -0.01 -0.02 -0.13 -0.04 7.69 7.49 3da1A1 ALA 267 H 0.03 0.13 0.24 -0.55 8.40 8.26 3da1A1 ALA 267 HA 0.00 0.15 0.66 -0.75 4.34 4.40 3da1A1 ALA 267 HB3 0.03 -0.00 0.13 -0.04 1.41 1.53 3da1A1 VAL 268 H 0.18 0.50 0.44 -0.55 8.24 8.81 3da1A1 VAL 268 HA 0.20 0.40 1.16 -0.75 4.13 5.14 3da1A1 VAL 268 HB 0.29 0.05 0.10 -0.04 2.12 2.52 3da1A1 VAL 268 HG13 0.17 0.00 -0.09 -0.04 0.97 1.01 3da1A1 VAL 268 HG23 0.42 -0.03 0.11 -0.04 0.95 1.41 3da1A1 TYR 269 H 0.32 0.67 0.20 -0.55 8.29 8.92 3da1A1 TYR 269 HA -0.02 0.23 1.05 -0.75 4.56 5.08 3da1A1 TYR 269 HB2 0.19 -0.06 -0.07 -0.04 3.06 3.08 3da1A1 TYR 269 HB3 0.10 -0.05 0.15 -0.04 2.98 3.14 3da1A1 TYR 269 HD2 -0.43 0.09 -0.07 -0.04 7.15 6.70 3da1A1 TYR 269 HE2 -0.45 -0.05 -0.08 -0.04 6.85 6.22 3da1A1 PHE 270 H -0.01 0.57 0.30 -0.55 8.34 8.66 3da1A1 PHE 270 HA -0.10 0.14 1.10 -0.75 4.62 5.00 3da1A1 PHE 270 HB2 -0.02 -0.08 0.10 -0.04 3.15 3.11 3da1A1 PHE 270 HB3 0.06 -0.04 -0.04 -0.04 3.06 3.01 3da1A1 PHE 270 HD2 0.07 0.02 -0.08 -0.04 7.28 7.25 3da1A1 PHE 270 HE2 0.16 -0.09 -0.17 -0.04 7.38 7.24 3da1A1 PHE 270 HZ 0.26 -0.10 -0.13 -0.04 7.32 7.31 3da1A1 ASP 271 H 0.08 0.02 0.12 -0.55 8.40 8.07 3da1A1 ASP 271 HA -0.21 0.16 0.47 -0.75 4.63 4.30 3da1A1 ASP 271 HB2 -0.02 -0.05 0.10 -0.04 2.71 2.69 3da1A1 ASP 271 HB3 -0.09 0.08 0.12 -0.04 2.70 2.76 3da1A1 THR 272 H -0.14 0.22 0.16 -0.55 8.28 7.98 3da1A1 THR 272 HA -0.14 0.22 0.82 -0.75 4.39 4.53 3da1A1 THR 272 HB -0.14 -0.21 -0.17 -0.04 4.32 3.75 3da1A1 THR 272 HG23 -0.23 -0.05 0.02 -0.04 1.22 0.92 3da1A1 GLU 273 H -0.54 0.11 0.08 -0.55 8.60 7.70 3da1A1 GLU 273 HA -0.83 0.13 0.38 -0.75 4.29 3.22 3da1A1 GLU 273 HB2 -1.66 0.10 0.13 -0.04 2.09 0.62 3da1A1 GLU 273 HB3 -0.50 -0.14 0.20 -0.04 1.99 1.51 3da1A1 GLU 273 HG2 -0.25 -0.06 -0.10 -0.04 2.34 1.89 3da1A1 GLU 273 HG3 -0.36 0.05 -0.04 -0.04 2.34 1.94 3da1A1 SER 274 H -0.23 0.01 0.04 -0.55 8.46 7.73 3da1A1 SER 274 HA -0.11 0.19 0.63 -0.75 4.49 4.44 3da1A1 SER 274 HB2 -0.06 0.06 0.03 -0.04 3.95 3.94 3da1A1 SER 274 HB3 -0.09 0.02 0.08 -0.04 3.93 3.90 3da1A1 ASP 275 H -0.06 0.03 0.06 -0.55 8.40 7.89 3da1A1 ASP 275 HA 0.00 0.01 0.38 -0.75 4.63 4.27 3da1A1 ASP 275 HB2 0.02 -0.00 0.08 -0.04 2.71 2.77 3da1A1 ASP 275 HB3 -0.05 -0.04 -0.06 -0.04 2.70 2.51 3da1A1 GLY 276 H -0.06 0.11 -0.07 -0.55 8.43 7.86 3da1A1 GLY 276 HA2 -0.05 0.08 0.36 -0.51 4.01 3.89 3da1A1 GLY 276 HA3 -0.03 0.16 0.98 -0.51 4.01 4.61 3da1A1 ARG 277 H -0.02 -0.06 -0.09 -0.55 8.46 7.75 3da1A1 ARG 277 HA -0.03 0.23 0.61 -0.75 4.34 4.39 3da1A1 ARG 277 HB2 0.04 -0.01 0.05 -0.04 1.90 1.93 3da1A1 ARG 277 HB3 0.01 0.10 0.08 -0.04 1.80 1.94 3da1A1 ARG 277 HG2 0.01 0.04 -0.10 -0.04 1.67 1.58 3da1A1 ARG 277 HG3 0.01 -0.07 -0.19 -0.04 1.67 1.38 3da1A1 ARG 277 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.13 3da1A1 ARG 277 HD3 0.04 -0.04 -0.02 -0.04 3.22 3.16 3da1A1 ILE 279 HA -0.15 -0.22 0.36 -0.75 4.18 3.43 3da1A1 ILE 279 HB -1.27 0.14 0.03 -0.04 1.89 0.75 3da1A1 ILE 279 HG12 -0.09 -0.02 -0.02 -0.04 1.49 1.32 3da1A1 ILE 279 HG13 -0.22 -0.04 -0.31 -0.04 1.21 0.60 3da1A1 ILE 279 HG23 -0.10 -0.05 -0.17 -0.04 0.93 0.57 3da1A1 ILE 279 HD13 -0.20 0.01 -0.11 -0.04 0.88 0.54 3da1A1 PHE 280 H 0.17 -0.07 0.25 -0.55 8.34 8.14 3da1A1 PHE 280 HA 0.25 0.37 1.11 -0.75 4.62 5.59 3da1A1 PHE 280 HB2 0.12 -0.12 0.22 -0.04 3.15 3.32 3da1A1 PHE 280 HB3 0.07 0.07 -0.04 -0.04 3.06 3.12 3da1A1 PHE 280 HD2 0.06 0.04 -0.05 -0.04 7.28 7.29 3da1A1 PHE 280 HE2 -0.26 -0.02 -0.08 -0.04 7.38 6.98 3da1A1 PHE 280 HZ -0.69 -0.05 -0.07 -0.04 7.32 6.47 3da1A1 ALA 281 H 0.47 0.71 0.36 -0.55 8.40 9.39 3da1A1 ALA 281 HA 0.09 0.11 0.93 -0.75 4.34 4.71 3da1A1 ALA 281 HB3 0.23 0.00 0.13 -0.04 1.41 1.73 3da1A1 ILE 282 H -0.33 0.70 0.25 -0.55 8.25 8.32 3da1A1 ILE 282 HA -0.15 0.16 1.00 -0.75 4.18 4.43 3da1A1 ILE 282 HB -1.64 -0.01 0.10 -0.04 1.89 0.30 3da1A1 ILE 282 HG12 -0.19 0.02 -0.29 -0.04 1.49 0.99 3da1A1 ILE 282 HG13 -0.22 0.03 -0.07 -0.04 1.21 0.90 3da1A1 ILE 282 HG23 -0.10 0.02 -0.13 -0.04 0.93 0.68 3da1A1 ILE 282 HD13 -0.05 0.00 -0.20 -0.04 0.88 0.59 3da1A1 PRO 283 HA -0.08 0.29 0.90 -0.51 4.44 5.04 3da1A1 PRO 283 HB2 -0.04 -0.02 -0.04 -0.04 2.28 2.14 3da1A1 PRO 283 HB3 -0.10 0.04 -0.08 -0.04 2.02 1.83 3da1A1 PRO 283 HG2 -0.04 -0.01 0.11 -0.04 2.03 2.06 3da1A1 PRO 283 HG3 -0.03 0.01 -0.16 -0.04 2.03 1.80 3da1A1 PRO 283 HD2 -0.07 0.05 0.26 -0.04 3.68 3.88 3da1A1 PRO 283 HD3 -0.09 0.20 0.03 -0.04 3.65 3.75 3da1A1 ARG 284 H 0.04 0.95 0.39 -0.55 8.46 9.29 3da1A1 ARG 284 HA -0.03 0.02 0.55 -0.75 4.34 4.12 3da1A1 ARG 284 HB2 -0.00 0.18 -0.07 -0.04 1.90 1.97 3da1A1 ARG 284 HB3 0.09 -0.01 -0.16 -0.04 1.80 1.68 3da1A1 ARG 284 HG2 -0.44 -0.02 -0.37 -0.04 1.67 0.80 3da1A1 ARG 284 HG3 -0.25 -0.03 0.01 -0.04 1.67 1.35 3da1A1 ARG 284 HD2 -0.35 0.07 -0.06 -0.04 3.22 2.84 3da1A1 ARG 284 HD3 -1.51 -0.02 -0.11 -0.04 3.22 1.54 3da1A1 GLU 285 H -0.04 0.18 0.13 -0.55 8.60 8.32 3da1A1 GLU 285 HA 0.01 -0.01 0.36 -0.75 4.29 3.90 3da1A1 GLU 285 HB2 0.01 0.12 -0.18 -0.04 2.09 2.00 3da1A1 GLU 285 HB3 0.05 0.01 0.19 -0.04 1.99 2.19 3da1A1 GLU 285 HG2 -0.04 -0.01 0.05 -0.04 2.34 2.29 3da1A1 GLU 285 HG3 -0.14 -0.03 -0.00 -0.04 2.34 2.13 3da1A1 GLY 286 H 0.03 0.06 -0.20 -0.55 8.43 7.78 3da1A1 GLY 286 HA2 0.05 -0.02 0.31 -0.51 4.01 3.83 3da1A1 GLY 286 HA3 0.06 0.05 0.53 -0.51 4.01 4.14 3da1A1 LYS 287 H 0.09 0.50 -0.10 -0.55 8.42 8.35 3da1A1 LYS 287 HA 0.11 -0.04 0.96 -0.75 4.32 4.61 3da1A1 LYS 287 HB2 0.38 0.05 -0.05 -0.04 1.87 2.21 3da1A1 LYS 287 HB3 0.24 0.02 0.01 -0.04 1.79 2.02 3da1A1 LYS 287 HG2 0.19 0.13 -0.42 -0.04 1.46 1.32 3da1A1 LYS 287 HG3 0.30 0.05 -0.05 -0.04 1.46 1.72 3da1A1 LYS 287 HD2 0.15 -0.05 -0.13 -0.04 1.69 1.62 3da1A1 LYS 287 HD3 0.12 0.13 -0.05 -0.04 1.68 1.84 3da1A1 LYS 287 HE2 0.13 0.09 0.04 -0.04 2.99 3.20 3da1A1 LYS 287 HE3 0.14 0.00 -0.15 -0.04 2.99 2.94 3da1A1 THR 288 H 0.11 0.63 0.17 -0.55 8.28 8.64 3da1A1 THR 288 HA -0.07 0.36 1.02 -0.75 4.39 4.95 3da1A1 THR 288 HB -0.22 -0.05 0.08 -0.04 4.32 4.09 3da1A1 THR 288 HG23 -0.91 -0.02 -0.31 -0.04 1.22 -0.05 3da1A1 TYR 289 H 0.17 0.38 0.21 -0.55 8.29 8.49 3da1A1 TYR 289 HA 0.13 0.17 1.05 -0.75 4.56 5.15 3da1A1 TYR 289 HB2 0.16 0.10 0.06 -0.04 3.06 3.34 3da1A1 TYR 289 HB3 0.47 -0.08 0.05 -0.04 2.98 3.38 3da1A1 TYR 289 HD2 0.34 0.01 -0.10 -0.04 7.15 7.35 3da1A1 TYR 289 HE2 0.09 -0.03 -0.06 -0.04 6.85 6.81 3da1A1 ILE 290 H 0.15 0.26 0.28 -0.55 8.25 8.40 3da1A1 ILE 290 HA 0.12 0.15 1.04 -0.75 4.18 4.73 3da1A1 ILE 290 HB 0.16 -0.09 0.07 -0.04 1.89 1.99 3da1A1 ILE 290 HG12 0.23 0.02 -0.12 -0.04 1.49 1.59 3da1A1 ILE 290 HG13 0.14 0.05 -0.10 -0.04 1.21 1.26 3da1A1 ILE 290 HG23 0.33 0.00 -0.10 -0.04 0.93 1.13 3da1A1 ILE 290 HD13 0.41 -0.01 -0.08 -0.04 0.88 1.15 3da1A1 GLY 291 H 0.20 0.20 0.02 -0.55 8.43 8.31 3da1A1 GLY 291 HA2 0.23 -0.01 0.48 -0.51 4.01 4.21 3da1A1 GLY 291 HA3 0.08 -0.11 0.41 -0.51 4.01 3.89 3da1A1 THR 292 H 0.04 0.04 0.24 -0.55 8.28 8.05 3da1A1 THR 292 HA -0.29 0.59 1.25 -0.75 4.39 5.19 3da1A1 THR 292 HB 0.01 -0.10 0.08 -0.04 4.32 4.26 3da1A1 THR 292 HG23 -0.04 -0.05 -0.09 -0.04 1.22 1.00 3da1A1 THR 293 H -0.15 -0.06 0.36 -0.55 8.28 7.88 3da1A1 THR 293 HA -0.10 0.17 0.76 -0.75 4.39 4.47 3da1A1 THR 293 HB -0.27 -0.05 0.10 -0.04 4.32 4.05 3da1A1 THR 293 HG23 -0.00 0.03 0.02 -0.04 1.22 1.23 3da1A1 ASP 294 H -0.20 0.12 0.09 -0.55 8.40 7.86 3da1A1 ASP 294 HA -0.05 0.40 0.85 -0.75 4.63 5.08 3da1A1 ASP 294 HB2 -0.02 0.07 -0.16 -0.04 2.71 2.56 3da1A1 ASP 294 HB3 -0.05 -0.06 0.10 -0.04 2.70 2.65 3da1A1 THR 295 H -0.03 0.66 0.27 -0.55 8.28 8.63 3da1A1 THR 295 HA 0.02 0.16 1.03 -0.75 4.39 4.84 3da1A1 THR 295 HB 0.03 0.05 0.10 -0.04 4.32 4.46 3da1A1 THR 295 HG23 -0.07 -0.03 -0.15 -0.04 1.22 0.92 3da1A1 PHE 296 H 0.18 0.08 0.18 -0.55 8.34 8.23 3da1A1 PHE 296 HA 0.04 0.18 0.57 -0.75 4.62 4.65 3da1A1 PHE 296 HB2 0.01 0.01 0.14 -0.04 3.15 3.27 3da1A1 PHE 296 HB3 0.01 -0.04 0.10 -0.04 3.06 3.08 3da1A1 PHE 296 HD2 0.01 0.02 -0.02 -0.04 7.28 7.25 3da1A1 PHE 296 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.30 3da1A1 PHE 296 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 3da1A1 TYR 297 H -1.08 0.51 0.25 -0.55 8.29 7.42 3da1A1 TYR 297 HA -0.39 0.03 0.66 -0.75 4.56 4.11 3da1A1 TYR 297 HB2 -0.21 0.08 -0.32 -0.04 3.06 2.57 3da1A1 TYR 297 HB3 -0.28 -0.04 -0.22 -0.04 2.98 2.41 3da1A1 TYR 297 HD2 -0.17 0.05 -0.20 -0.04 7.15 6.79 3da1A1 TYR 297 HE2 -0.11 0.04 -0.34 -0.04 6.85 6.40 3da1A1 ASP 298 H -0.67 0.14 0.03 -0.55 8.40 7.35 3da1A1 ASP 298 HA -0.24 0.17 0.67 -0.75 4.63 4.48 3da1A1 ASP 298 HB2 -0.03 0.03 0.20 -0.04 2.71 2.87 3da1A1 ASP 298 HB3 -0.20 0.02 -0.11 -0.04 2.70 2.37 3da1A1 LYS 299 H -1.06 0.06 -0.11 -0.55 8.42 6.76 3da1A1 LYS 299 HA -0.20 0.21 0.73 -0.75 4.32 4.30 3da1A1 LYS 299 HB2 -0.73 0.07 0.08 -0.04 1.87 1.25 3da1A1 LYS 299 HB3 -0.19 -0.04 0.17 -0.04 1.79 1.69 3da1A1 LYS 299 HG2 -0.49 -0.18 -0.11 -0.04 1.46 0.63 3da1A1 LYS 299 HG3 -0.33 0.07 0.01 -0.04 1.46 1.17 3da1A1 LYS 299 HD2 -0.12 0.03 -0.01 -0.04 1.69 1.55 3da1A1 LYS 299 HD3 -0.13 0.02 0.03 -0.04 1.68 1.55 3da1A1 LYS 299 HE2 -0.08 0.02 -0.04 -0.04 2.99 2.85 3da1A1 LYS 299 HE3 -0.16 0.07 -0.27 -0.04 2.99 2.59 3da1A1 ASP 300 H -0.03 0.18 0.06 -0.55 8.40 8.06 3da1A1 ASP 300 HA 0.03 0.14 0.68 -0.75 4.63 4.73 3da1A1 ASP 300 HB2 0.04 0.06 0.06 -0.04 2.71 2.82 3da1A1 ASP 300 HB3 0.08 0.05 0.11 -0.04 2.70 2.91 3da1A1 ILE 301 H -0.02 0.22 0.12 -0.55 8.25 8.02 3da1A1 ILE 301 HA -0.17 0.08 0.22 -0.75 4.18 3.55 3da1A1 ILE 301 HB -0.78 -0.01 -0.02 -0.04 1.89 1.03 3da1A1 ILE 301 HG12 -0.20 0.03 -0.04 -0.04 1.49 1.24 3da1A1 ILE 301 HG13 -0.11 -0.00 0.11 -0.04 1.21 1.16 3da1A1 ILE 301 HG23 -1.36 0.00 -0.13 -0.04 0.93 -0.60 3da1A1 ILE 301 HD13 -0.19 0.05 0.02 -0.04 0.88 0.72 3da1A1 ALA 302 H 0.15 -0.00 -0.38 -0.55 8.40 7.62 3da1A1 ALA 302 HA 0.34 0.22 0.79 -0.75 4.34 4.93 3da1A1 ALA 302 HB3 0.43 -0.00 0.02 -0.04 1.41 1.82 3da1A1 SER 303 H 0.10 0.27 -0.32 -0.55 8.46 7.96 3da1A1 SER 303 HA 0.11 0.33 0.91 -0.75 4.49 5.08 3da1A1 SER 303 HB2 0.11 -0.05 -0.23 -0.04 3.95 3.74 3da1A1 SER 303 HB3 0.10 -0.09 0.07 -0.04 3.93 3.96 3da1A1 PRO 304 HA 0.13 0.04 0.62 -0.51 4.44 4.72 3da1A1 PRO 304 HB2 -0.29 0.02 -0.12 -0.04 2.28 1.85 3da1A1 PRO 304 HB3 -0.70 -0.05 -0.06 -0.04 2.02 1.16 3da1A1 PRO 304 HG2 -0.08 0.11 -0.16 -0.04 2.03 1.86 3da1A1 PRO 304 HG3 -0.29 -0.03 -0.18 -0.04 2.03 1.49 3da1A1 PRO 304 HD2 0.01 0.18 -0.30 -0.04 3.68 3.54 3da1A1 PRO 304 HD3 -0.08 0.07 -0.25 -0.04 3.65 3.35 3da1A1 ARG 305 H 0.08 0.18 0.08 -0.55 8.46 8.24 3da1A1 ARG 305 HA 0.05 0.16 0.39 -0.75 4.34 4.18 3da1A1 ARG 305 HB2 0.08 0.10 -0.00 -0.04 1.90 2.04 3da1A1 ARG 305 HB3 0.09 0.12 -0.30 -0.04 1.80 1.67 3da1A1 ARG 305 HG2 0.08 -0.09 -0.07 -0.04 1.67 1.56 3da1A1 ARG 305 HG3 0.08 0.01 -0.07 -0.04 1.67 1.65 3da1A1 ARG 305 HD2 0.12 0.11 -0.11 -0.04 3.22 3.30 3da1A1 ARG 305 HD3 0.11 -0.01 -0.14 -0.04 3.22 3.14 3da1A1 THR 307 HA 0.04 0.12 0.13 -0.75 4.39 3.93 3da1A1 THR 307 HB 0.02 -0.06 0.16 -0.04 4.32 4.41 3da1A1 THR 307 HG23 0.03 0.07 0.24 -0.04 1.22 1.52 3da1A1 VAL 308 H 0.03 0.17 0.12 -0.55 8.24 8.01 3da1A1 VAL 308 HA 0.03 0.15 0.48 -0.75 4.13 4.04 3da1A1 VAL 308 HB 0.03 -0.03 0.11 -0.04 2.12 2.19 3da1A1 VAL 308 HG13 0.03 0.01 -0.07 -0.04 0.97 0.89 3da1A1 VAL 308 HG23 0.03 0.03 0.01 -0.04 0.95 0.98 3da1A1 GLU 309 H 0.02 0.08 -0.13 -0.55 8.60 8.03 3da1A1 GLU 309 HA 0.04 0.09 0.38 -0.75 4.29 4.05 3da1A1 GLU 309 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 3da1A1 GLU 309 HB3 0.00 0.04 -0.04 -0.04 1.99 1.96 3da1A1 GLU 309 HG2 0.02 0.02 0.00 -0.04 2.34 2.34 3da1A1 GLU 309 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 3da1A1 ASP 310 H 0.01 0.11 -0.27 -0.55 8.40 7.70 3da1A1 ASP 310 HA -0.00 -0.01 0.27 -0.75 4.63 4.13 3da1A1 ASP 310 HB2 -0.00 0.27 0.03 -0.04 2.71 2.97 3da1A1 ASP 310 HB3 -0.03 -0.02 -0.08 -0.04 2.70 2.52 3da1A1 ARG 311 H 0.03 0.55 -0.15 -0.55 8.46 8.34 3da1A1 ARG 311 HA 0.04 0.04 0.37 -0.75 4.34 4.04 3da1A1 ARG 311 HB2 0.03 0.11 0.10 -0.04 1.90 2.09 3da1A1 ARG 311 HB3 0.04 0.01 0.16 -0.04 1.80 1.97 3da1A1 ARG 311 HG2 0.04 -0.05 -0.24 -0.04 1.67 1.38 3da1A1 ARG 311 HG3 0.04 -0.05 -0.02 -0.04 1.67 1.60 3da1A1 ARG 311 HD2 0.04 -0.03 0.07 -0.04 3.22 3.26 3da1A1 ARG 311 HD3 0.04 0.12 0.05 -0.04 3.22 3.38 3da1A1 ASP 312 H 0.06 0.64 -0.10 -0.55 8.40 8.44 3da1A1 ASP 312 HA 0.04 0.01 0.42 -0.75 4.63 4.35 3da1A1 ASP 312 HB2 0.06 0.09 0.15 -0.04 2.71 2.96 3da1A1 ASP 312 HB3 0.05 -0.07 0.07 -0.04 2.70 2.70 3da1A1 TYR 313 H 0.16 0.45 -0.49 -0.55 8.29 7.86 3da1A1 TYR 313 HA -0.00 -0.00 0.58 -0.75 4.56 4.39 3da1A1 TYR 313 HB2 -0.01 -0.02 0.04 -0.04 3.06 3.03 3da1A1 TYR 313 HB3 -0.02 0.18 0.14 -0.04 2.98 3.25 3da1A1 TYR 313 HD2 -0.03 0.04 -0.13 -0.04 7.15 6.99 3da1A1 TYR 313 HE2 -0.05 0.04 -0.03 -0.04 6.85 6.78 3da1A1 ILE 314 H 0.14 0.52 0.04 -0.55 8.25 8.40 3da1A1 ILE 314 HA 0.02 0.05 0.39 -0.75 4.18 3.88 3da1A1 ILE 314 HB 0.06 0.01 0.11 -0.04 1.89 2.03 3da1A1 ILE 314 HG12 0.10 0.21 0.05 -0.04 1.49 1.81 3da1A1 ILE 314 HG13 -0.01 -0.01 -0.09 -0.04 1.21 1.06 3da1A1 ILE 314 HG23 0.09 -0.01 -0.16 -0.04 0.93 0.81 3da1A1 ILE 314 HD13 0.07 0.01 -0.22 -0.04 0.88 0.70 3da1A1 LEU 315 H 0.05 0.58 -0.03 -0.55 8.37 8.43 3da1A1 LEU 315 HA 0.08 0.04 0.29 -0.75 4.35 4.01 3da1A1 LEU 315 HB2 0.04 0.01 0.03 -0.04 1.64 1.67 3da1A1 LEU 315 HB3 0.04 0.09 -0.11 -0.04 1.64 1.62 3da1A1 LEU 315 HG 0.06 0.08 -0.01 -0.04 1.64 1.72 3da1A1 LEU 315 HD13 0.04 -0.00 -0.37 -0.04 0.93 0.55 3da1A1 LEU 315 HD23 0.08 -0.02 -0.11 -0.04 0.89 0.80 3da1A1 ALA 316 H -0.01 0.27 -0.48 -0.55 8.40 7.64 3da1A1 ALA 316 HA 0.00 0.03 0.35 -0.75 4.34 3.96 3da1A1 ALA 316 HB3 -0.07 0.03 0.15 -0.04 1.41 1.48 3da1A1 ALA 317 H -0.16 0.44 -0.06 -0.55 8.40 8.08 3da1A1 ALA 317 HA 0.00 -0.11 0.41 -0.75 4.34 3.89 3da1A1 ALA 317 HB3 -0.11 0.03 0.10 -0.04 1.41 1.38 3da1A1 ALA 318 H 0.13 0.51 -0.21 -0.55 8.40 8.29 3da1A1 ALA 318 HA 0.37 -0.00 0.34 -0.75 4.34 4.29 3da1A1 ALA 318 HB3 0.22 -0.00 0.04 -0.04 1.41 1.62 3da1A1 ASN 319 H 0.05 0.45 -0.33 -0.55 8.53 8.15 3da1A1 ASN 319 HA -0.03 0.22 0.47 -0.75 4.76 4.67 3da1A1 ASN 319 HB2 0.02 0.08 0.15 -0.04 2.88 3.09 3da1A1 ASN 319 HB3 -0.01 -0.10 -0.01 -0.04 2.79 2.63 3da1A1 ASN 319 HD21 0.00 0.01 0.04 -0.04 7.03 7.04 3da1A1 ASN 319 HD22 0.01 0.05 -0.13 -0.04 7.74 7.63 3da1A1 TYR 320 H 0.11 0.33 -0.17 -0.55 8.29 8.01 3da1A1 TYR 320 HA -0.10 -0.07 0.26 -0.75 4.56 3.90 3da1A1 TYR 320 HB2 -0.08 -0.12 0.09 -0.04 3.06 2.91 3da1A1 TYR 320 HB3 -0.07 0.24 0.22 -0.04 2.98 3.33 3da1A1 TYR 320 HD2 -0.11 0.07 -0.01 -0.04 7.15 7.06 3da1A1 TYR 320 HE2 -0.22 -0.01 -0.07 -0.04 6.85 6.51 3da1A1 PHE 322 HA -0.15 0.01 0.37 -0.75 4.62 4.10 3da1A1 PHE 322 HB2 -0.38 0.04 0.22 -0.04 3.15 3.00 3da1A1 PHE 322 HB3 -0.24 -0.12 0.09 -0.04 3.06 2.74 3da1A1 PHE 322 HD2 -0.18 0.14 -0.10 -0.04 7.28 7.09 3da1A1 PHE 322 HE2 -0.21 -0.05 -0.05 -0.04 7.38 7.03 3da1A1 PHE 322 HZ -0.22 0.01 -0.02 -0.04 7.32 7.06 3da1A1 PRO 323 HA -0.07 0.22 0.49 -0.51 4.44 4.56 3da1A1 PRO 323 HB2 -0.08 -0.11 0.02 -0.04 2.28 2.07 3da1A1 PRO 323 HB3 -0.10 -0.08 0.12 -0.04 2.02 1.93 3da1A1 PRO 323 HG2 -0.17 -0.21 0.17 -0.04 2.03 1.77 3da1A1 PRO 323 HG3 -0.24 0.28 0.14 -0.04 2.03 2.16 3da1A1 PRO 323 HD2 -0.11 0.00 0.20 -0.04 3.68 3.73 3da1A1 PRO 323 HD3 -0.27 0.25 0.65 -0.04 3.65 4.25 3da1A1 SER 324 H -0.02 0.15 -0.28 -0.55 8.46 7.76 3da1A1 SER 324 HA -0.03 -0.03 0.41 -0.75 4.49 4.10 3da1A1 SER 324 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 3da1A1 SER 324 HB3 -0.01 0.06 0.05 -0.04 3.93 3.99 3da1A1 LEU 325 H -0.05 0.26 -0.19 -0.55 8.37 7.84 3da1A1 LEU 325 HA -0.06 0.00 0.53 -0.75 4.35 4.07 3da1A1 LEU 325 HB2 -0.16 0.21 0.09 -0.04 1.64 1.74 3da1A1 LEU 325 HB3 -0.13 -0.10 0.07 -0.04 1.64 1.43 3da1A1 LEU 325 HG -0.17 0.05 0.02 -0.04 1.64 1.50 3da1A1 LEU 325 HD13 -0.12 -0.01 -0.03 -0.04 0.93 0.72 3da1A1 LEU 325 HD23 -0.84 0.01 0.05 -0.04 0.89 0.07 3da1A1 ARG 326 H -0.03 0.11 0.04 -0.55 8.46 8.03 3da1A1 ARG 326 HA -0.02 0.26 0.78 -0.75 4.34 4.61 3da1A1 ARG 326 HB2 -0.01 -0.03 0.13 -0.04 1.90 1.96 3da1A1 ARG 326 HB3 -0.01 -0.10 0.21 -0.04 1.80 1.87 3da1A1 ARG 326 HG2 -0.01 -0.10 0.02 -0.04 1.67 1.54 3da1A1 ARG 326 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.64 3da1A1 ARG 326 HD2 -0.02 -0.02 -0.60 -0.04 3.22 2.53 3da1A1 ARG 326 HD3 -0.01 -0.09 -0.06 -0.04 3.22 3.01 3da1A1 LEU 327 H -0.04 0.29 -0.41 -0.55 8.37 7.67 3da1A1 LEU 327 HA 0.00 -0.05 0.41 -0.75 4.35 3.96 3da1A1 LEU 327 HB2 -0.03 0.12 0.04 -0.04 1.64 1.73 3da1A1 LEU 327 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.57 3da1A1 LEU 327 HG 0.04 -0.06 -0.04 -0.04 1.64 1.55 3da1A1 LEU 327 HD13 -0.06 -0.00 -0.01 -0.04 0.93 0.81 3da1A1 LEU 327 HD23 -0.03 0.03 -0.08 -0.04 0.89 0.77 3da1A1 THR 328 H 0.02 0.07 0.28 -0.55 8.28 8.11 3da1A1 THR 328 HA 0.02 0.26 0.90 -0.75 4.39 4.81 3da1A1 THR 328 HB 0.02 -0.11 0.20 -0.04 4.32 4.38 3da1A1 THR 328 HG23 0.01 0.14 -0.03 -0.04 1.22 1.30 3da1A1 ALA 329 H 0.03 0.17 0.17 -0.55 8.40 8.21 3da1A1 ALA 329 HA 0.04 0.13 0.41 -0.75 4.34 4.16 3da1A1 ALA 329 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 3da1A1 ASP 330 H 0.03 -0.02 -0.44 -0.55 8.40 7.42 3da1A1 ASP 330 HA 0.04 0.26 0.67 -0.75 4.63 4.84 3da1A1 ASP 330 HB2 0.03 -0.01 -0.00 -0.04 2.71 2.68 3da1A1 ASP 330 HB3 0.03 0.04 0.11 -0.04 2.70 2.84 3da1A1 ASP 331 H 0.04 0.36 -0.18 -0.55 8.40 8.07 3da1A1 ASP 331 HA 0.05 0.10 0.68 -0.75 4.63 4.71 3da1A1 ASP 331 HB2 0.06 0.13 0.11 -0.04 2.71 2.96 3da1A1 ASP 331 HB3 0.07 -0.01 0.05 -0.04 2.70 2.77 3da1A1 VAL 332 H 0.06 0.09 -0.13 -0.55 8.24 7.71 3da1A1 VAL 332 HA 0.08 0.05 0.44 -0.75 4.13 3.95 3da1A1 VAL 332 HB 0.05 0.11 0.17 -0.04 2.12 2.42 3da1A1 VAL 332 HG13 0.06 -0.07 0.07 -0.04 0.97 0.99 3da1A1 VAL 332 HG23 0.06 -0.03 0.04 -0.04 0.95 0.98 3da1A1 GLU 333 H 0.09 0.71 0.53 -0.55 8.60 9.38 3da1A1 GLU 333 HA 0.07 0.21 1.05 -0.75 4.29 4.86 3da1A1 GLU 333 HB2 0.07 -0.11 0.16 -0.04 2.09 2.18 3da1A1 GLU 333 HB3 0.07 -0.02 0.04 -0.04 1.99 2.04 3da1A1 GLU 333 HG2 0.09 0.05 0.14 -0.04 2.34 2.58 3da1A1 GLU 333 HG3 0.09 0.10 -0.08 -0.04 2.34 2.41 3da1A1 SER 334 H 0.08 0.20 0.29 -0.55 8.46 8.48 3da1A1 SER 334 HA 0.08 0.17 0.39 -0.75 4.49 4.37 3da1A1 SER 334 HB2 0.07 -0.01 -0.28 -0.04 3.95 3.69 3da1A1 SER 334 HB3 0.09 -0.02 0.05 -0.04 3.93 4.00 3da1A1 SER 335 H 0.14 0.28 0.30 -0.55 8.46 8.63 3da1A1 SER 335 HA 0.00 0.11 0.56 -0.75 4.49 4.42 3da1A1 SER 335 HB2 -0.07 -0.00 0.22 -0.04 3.95 4.06 3da1A1 SER 335 HB3 0.01 0.08 0.03 -0.04 3.93 4.01 3da1A1 TRP 336 H -0.33 0.52 0.41 -0.55 7.97 8.02 3da1A1 TRP 336 HA -0.10 0.12 0.73 -0.75 4.62 4.62 3da1A1 TRP 336 HB2 -0.28 0.04 0.18 -0.04 3.23 3.12 3da1A1 TRP 336 HB3 -0.82 0.04 -0.22 -0.04 3.23 2.19 3da1A1 TRP 336 HD1 -0.12 0.07 -0.24 -0.04 7.22 6.89 3da1A1 TRP 336 HE1 -0.34 0.02 -0.48 -0.04 10.20 9.35 3da1A1 TRP 336 HE3 -0.75 -0.07 -0.22 -0.04 7.59 6.51 3da1A1 TRP 336 HZ2 -0.82 0.12 -0.10 -0.04 7.44 6.59 3da1A1 TRP 336 HZ3 -0.45 -0.00 -0.19 -0.04 7.13 6.45 3da1A1 TRP 336 HH2 -0.94 0.01 -0.10 -0.04 7.19 6.11 3da1A1 ALA 337 H 0.18 0.27 0.25 -0.55 8.40 8.56 3da1A1 ALA 337 HA -0.04 0.25 1.06 -0.75 4.34 4.86 3da1A1 ALA 337 HB3 -0.01 0.04 -0.20 -0.04 1.41 1.20 3da1A1 GLY 338 H -0.02 0.44 0.39 -0.55 8.43 8.69 3da1A1 GLY 338 HA2 0.03 0.12 0.80 -0.51 4.01 4.45 3da1A1 GLY 338 HA3 0.09 0.16 0.36 -0.51 4.01 4.11 3da1A1 LEU 339 H -0.08 0.12 0.19 -0.55 8.37 8.05 3da1A1 LEU 339 HA -0.21 0.24 1.00 -0.75 4.35 4.63 3da1A1 LEU 339 HB2 -0.30 0.03 0.12 -0.04 1.64 1.45 3da1A1 LEU 339 HB3 -0.26 -0.06 0.02 -0.04 1.64 1.30 3da1A1 LEU 339 HG -0.35 -0.05 -0.12 -0.04 1.64 1.08 3da1A1 LEU 339 HD13 -1.00 0.02 -0.22 -0.04 0.93 -0.30 3da1A1 LEU 339 HD23 -0.44 0.02 -0.06 -0.04 0.89 0.36 3da1A1 ARG 340 H -0.08 0.80 0.35 -0.55 8.46 8.98 3da1A1 ARG 340 HA -0.01 0.16 0.93 -0.75 4.34 4.67 3da1A1 ARG 340 HB2 0.01 -0.03 0.02 -0.04 1.90 1.86 3da1A1 ARG 340 HB3 -0.01 0.14 0.21 -0.04 1.80 2.10 3da1A1 ARG 340 HG2 0.01 -0.02 -0.27 -0.04 1.67 1.36 3da1A1 ARG 340 HG3 0.02 0.05 -0.00 -0.04 1.67 1.70 3da1A1 ARG 340 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 3da1A1 ARG 340 HD3 0.04 -0.04 -0.02 -0.04 3.22 3.17 3da1A1 PRO 341 HA 0.00 0.14 0.73 -0.51 4.44 4.80 3da1A1 PRO 341 HB2 0.03 0.01 -0.09 -0.04 2.28 2.19 3da1A1 PRO 341 HB3 0.00 -0.09 -0.01 -0.04 2.02 1.89 3da1A1 PRO 341 HG2 0.02 0.20 0.12 -0.04 2.03 2.32 3da1A1 PRO 341 HG3 0.03 -0.07 -0.08 -0.04 2.03 1.88 3da1A1 PRO 341 HD2 0.01 0.12 0.31 -0.04 3.68 4.08 3da1A1 PRO 341 HD3 -0.02 0.13 0.14 -0.04 3.65 3.87 3da1A1 LEU 342 H 0.03 0.51 0.34 -0.55 8.37 8.70 3da1A1 LEU 342 HA 0.02 0.15 0.86 -0.75 4.35 4.62 3da1A1 LEU 342 HB2 0.04 0.09 0.11 -0.04 1.64 1.83 3da1A1 LEU 342 HB3 0.01 0.00 -0.06 -0.04 1.64 1.55 3da1A1 LEU 342 HG 0.01 0.01 0.00 -0.04 1.64 1.62 3da1A1 LEU 342 HD13 0.02 0.09 -0.46 -0.04 0.93 0.55 3da1A1 LEU 342 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 3da1A1 ILE 343 H 0.01 0.17 0.09 -0.55 8.25 7.97 3da1A1 ILE 343 HA 0.02 0.18 0.50 -0.75 4.18 4.13 3da1A1 ILE 343 HB 0.03 0.00 0.09 -0.04 1.89 1.97 3da1A1 ILE 343 HG12 0.08 -0.05 -0.64 -0.04 1.49 0.85 3da1A1 ILE 343 HG13 0.16 0.02 -0.29 -0.04 1.21 1.05 3da1A1 ILE 343 HG23 0.10 -0.02 -0.33 -0.04 0.93 0.65 3da1A1 ILE 343 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 3da1A1 HIS 344 H -0.16 0.68 0.31 -0.55 8.41 8.68 3da1A1 HIS 344 HA -0.12 0.11 0.91 -0.75 4.63 4.79 3da1A1 HIS 344 HB2 -0.40 0.05 -0.09 -0.04 3.26 2.79 3da1A1 HIS 344 HB3 -1.36 -0.02 0.03 -0.04 3.20 1.81 3da1A1 HIS 344 HD2 0.08 0.01 -0.22 -0.04 6.97 6.79 3da1A1 HIS 344 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.67 3da1A1 GLU 345 H -0.01 0.18 0.05 -0.55 8.60 8.27 3da1A1 GLU 345 HA 0.10 0.05 0.18 -0.75 4.29 3.86 3da1A1 GLU 345 HB2 0.38 0.21 -0.14 -0.04 2.09 2.50 3da1A1 GLU 345 HB3 0.19 -0.00 0.05 -0.04 1.99 2.18 3da1A1 GLU 345 HG2 0.17 -0.00 0.00 -0.04 2.34 2.47 3da1A1 GLU 345 HG3 0.43 -0.05 -0.08 -0.04 2.34 2.60 3da1A1 ASP 357 HA -0.05 -0.03 0.11 -0.75 4.63 3.90 3da1A1 ASP 357 HB2 -0.03 -0.05 0.09 -0.04 2.71 2.68 3da1A1 ASP 357 HB3 -0.02 0.03 0.01 -0.04 2.70 2.68 3da1A1 GLU 358 H -0.12 0.11 0.05 -0.55 8.60 8.10 3da1A1 GLU 358 HA -0.11 0.13 0.44 -0.75 4.29 3.99 3da1A1 GLU 358 HB2 -0.24 -0.04 0.12 -0.04 2.09 1.90 3da1A1 GLU 358 HB3 -0.32 0.02 0.08 -0.04 1.99 1.73 3da1A1 GLU 358 HG2 -0.02 0.02 0.05 -0.04 2.34 2.36 3da1A1 GLU 358 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 3da1A1 ILE 359 H -0.21 0.28 0.21 -0.55 8.25 7.98 3da1A1 ILE 359 HA -0.37 0.12 0.95 -0.75 4.18 4.13 3da1A1 ILE 359 HB -0.38 0.06 0.02 -0.04 1.89 1.56 3da1A1 ILE 359 HG12 -0.03 -0.01 0.12 -0.04 1.49 1.52 3da1A1 ILE 359 HG13 0.01 0.04 -0.03 -0.04 1.21 1.18 3da1A1 ILE 359 HG23 -0.13 0.00 -0.13 -0.04 0.93 0.64 3da1A1 ILE 359 HD13 -0.02 -0.04 0.01 -0.04 0.88 0.80 3da1A1 PHE 360 H -0.27 0.54 0.31 -0.55 8.34 8.37 3da1A1 PHE 360 HA -0.05 0.22 1.10 -0.75 4.62 5.14 3da1A1 PHE 360 HB2 -0.05 -0.13 0.09 -0.04 3.15 3.02 3da1A1 PHE 360 HB3 0.00 0.11 0.00 -0.04 3.06 3.14 3da1A1 PHE 360 HD2 0.02 0.00 -0.08 -0.04 7.28 7.19 3da1A1 PHE 360 HE2 0.04 -0.03 -0.12 -0.04 7.38 7.23 3da1A1 PHE 360 HZ 0.03 -0.03 -0.22 -0.04 7.32 7.06 3da1A1 PHE 361 H 0.33 0.22 0.25 -0.55 8.34 8.59 3da1A1 PHE 361 HA 0.08 0.36 0.99 -0.75 4.62 5.29 3da1A1 PHE 361 HB2 0.07 -0.05 0.14 -0.04 3.15 3.27 3da1A1 PHE 361 HB3 0.05 0.09 0.03 -0.04 3.06 3.19 3da1A1 PHE 361 HD2 0.05 0.03 -0.03 -0.04 7.28 7.30 3da1A1 PHE 361 HE2 0.02 0.00 -0.05 -0.04 7.38 7.31 3da1A1 PHE 361 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.24 3da1A1 SER 362 H 0.15 0.28 0.19 -0.55 8.46 8.54 3da1A1 SER 362 HA 0.10 0.28 0.95 -0.75 4.49 5.07 3da1A1 SER 362 HB2 0.05 0.07 0.21 -0.04 3.95 4.24 3da1A1 SER 362 HB3 0.05 0.11 0.04 -0.04 3.93 4.09 3da1A1 ASP 363 H 0.06 0.24 0.23 -0.55 8.40 8.38 3da1A1 ASP 363 HA 0.04 0.15 0.55 -0.75 4.63 4.61 3da1A1 ASP 363 HB2 0.02 0.06 0.09 -0.04 2.71 2.84 3da1A1 ASP 363 HB3 0.02 0.03 0.16 -0.04 2.70 2.87 3da1A1 SER 364 H 0.05 -0.10 -0.17 -0.55 8.46 7.69 3da1A1 SER 364 HA 0.07 0.45 0.87 -0.75 4.49 5.12 3da1A1 SER 364 HB2 0.21 -0.03 0.16 -0.04 3.95 4.25 3da1A1 SER 364 HB3 0.12 0.07 0.09 -0.04 3.93 4.16 3da1A1 GLY 365 H 0.06 0.01 -0.37 -0.55 8.43 7.58 3da1A1 GLY 365 HA2 0.11 0.10 0.28 -0.51 4.01 3.98 3da1A1 GLY 365 HA3 0.05 0.24 0.70 -0.51 4.01 4.50 3da1A1 LEU 366 H -0.00 -0.12 -0.04 -0.55 8.37 7.66 3da1A1 LEU 366 HA -0.05 0.27 0.54 -0.75 4.35 4.35 3da1A1 LEU 366 HB2 -0.26 0.03 0.02 -0.04 1.64 1.39 3da1A1 LEU 366 HB3 -0.06 -0.13 0.06 -0.04 1.64 1.47 3da1A1 LEU 366 HG 0.01 -0.06 -0.40 -0.04 1.64 1.15 3da1A1 LEU 366 HD13 -0.03 0.03 -0.07 -0.04 0.93 0.82 3da1A1 LEU 366 HD23 -0.12 -0.02 -0.19 -0.04 0.89 0.52 3da1A1 ILE 367 H -0.01 0.45 0.35 -0.55 8.25 8.48 3da1A1 ILE 367 HA -0.19 0.45 1.10 -0.75 4.18 4.78 3da1A1 ILE 367 HB -0.03 -0.09 0.17 -0.04 1.89 1.90 3da1A1 ILE 367 HG12 0.07 -0.04 -0.05 -0.04 1.49 1.43 3da1A1 ILE 367 HG13 0.02 0.05 -0.09 -0.04 1.21 1.15 3da1A1 ILE 367 HG23 -0.24 -0.02 -0.15 -0.04 0.93 0.48 3da1A1 ILE 367 HD13 0.09 0.02 -0.00 -0.04 0.88 0.94 3da1A1 SER 368 H -0.08 0.61 0.32 -0.55 8.46 8.77 3da1A1 SER 368 HA 0.03 0.26 1.06 -0.75 4.49 5.08 3da1A1 SER 368 HB2 0.31 -0.08 0.05 -0.04 3.95 4.19 3da1A1 SER 368 HB3 0.18 -0.02 -0.01 -0.04 3.93 4.05 3da1A1 ILE 369 H 0.01 0.52 0.23 -0.55 8.25 8.46 3da1A1 ILE 369 HA -0.15 0.23 1.07 -0.75 4.18 4.58 3da1A1 ILE 369 HB -0.01 -0.05 0.18 -0.04 1.89 1.97 3da1A1 ILE 369 HG12 -0.03 0.02 -0.06 -0.04 1.49 1.37 3da1A1 ILE 369 HG13 -0.09 0.10 -0.08 -0.04 1.21 1.09 3da1A1 ILE 369 HG23 -0.03 0.02 -0.04 -0.04 0.93 0.83 3da1A1 ILE 369 HD13 -0.05 -0.06 -0.45 -0.04 0.88 0.28 3da1A1 ALA 370 H -0.30 0.29 -0.06 -0.55 8.40 7.79 3da1A1 ALA 370 HA 0.02 0.04 0.35 -0.75 4.34 3.99 3da1A1 ALA 370 HB3 -0.17 0.01 -0.13 -0.04 1.41 1.07 3da1A1 GLY 371 H -0.12 0.22 -0.26 -0.55 8.43 7.72 3da1A1 GLY 371 HA2 -0.04 0.06 0.25 -0.51 4.01 3.77 3da1A1 GLY 371 HA3 -0.05 0.03 0.18 -0.51 4.01 3.67 3da1A1 GLY 372 H -0.01 0.03 -0.13 -0.55 8.43 7.78 3da1A1 GLY 372 HA2 0.03 -0.11 0.32 -0.51 4.01 3.74 3da1A1 GLY 372 HA3 0.03 0.09 0.36 -0.51 4.01 3.98 3da1A1 LYS 373 H 0.04 0.14 -0.00 -0.55 8.42 8.04 3da1A1 LYS 373 HA 0.02 0.26 0.80 -0.75 4.32 4.65 3da1A1 LYS 373 HB2 0.03 0.16 -0.39 -0.04 1.87 1.63 3da1A1 LYS 373 HB3 0.03 -0.39 -0.26 -0.04 1.79 1.13 3da1A1 LYS 373 HG2 0.01 0.03 -0.10 -0.04 1.46 1.36 3da1A1 LYS 373 HG3 0.00 0.01 -0.37 -0.04 1.46 1.07 3da1A1 LYS 373 HD2 -0.01 0.04 -0.09 -0.04 1.69 1.58 3da1A1 LYS 373 HD3 -0.01 0.07 -0.06 -0.04 1.68 1.64 3da1A1 LYS 373 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 3da1A1 LYS 373 HE3 -0.00 -0.06 -0.04 -0.04 2.99 2.84 3da1A1 LEU 374 H 0.02 0.12 0.11 -0.55 8.37 8.06 3da1A1 LEU 374 HA 0.04 0.17 0.74 -0.75 4.35 4.54 3da1A1 LEU 374 HB2 -0.01 0.04 0.04 -0.04 1.64 1.66 3da1A1 LEU 374 HB3 -0.04 -0.06 0.16 -0.04 1.64 1.66 3da1A1 LEU 374 HG -0.02 0.05 -0.19 -0.04 1.64 1.44 3da1A1 LEU 374 HD13 -0.05 0.01 0.03 -0.04 0.93 0.87 3da1A1 LEU 374 HD23 -0.07 0.02 -0.11 -0.04 0.89 0.69 3da1A1 THR 375 H -0.02 0.09 0.15 -0.55 8.28 7.95 3da1A1 THR 375 HA 0.01 0.14 0.37 -0.75 4.39 4.16 3da1A1 THR 375 HB -0.02 -0.04 0.10 -0.04 4.32 4.32 3da1A1 THR 375 HG23 -0.02 0.04 -0.08 -0.04 1.22 1.12 3da1A1 GLY 376 H 0.02 -0.04 -0.33 -0.55 8.43 7.53 3da1A1 GLY 376 HA2 -0.08 0.22 0.72 -0.51 4.01 4.37 3da1A1 GLY 376 HA3 -0.03 0.05 0.22 -0.51 4.01 3.74 3da1A1 TYR 377 H 0.13 0.45 -0.65 -0.55 8.29 7.66 3da1A1 TYR 377 HA -0.02 -0.01 0.32 -0.75 4.56 4.09 3da1A1 TYR 377 HB2 -0.02 -0.06 -0.06 -0.04 3.06 2.88 3da1A1 TYR 377 HB3 -0.03 0.13 0.01 -0.04 2.98 3.05 3da1A1 TYR 377 HD2 -0.03 0.19 -0.13 -0.04 7.15 7.14 3da1A1 TYR 377 HE2 -0.04 0.03 -0.07 -0.04 6.85 6.74 3da1A1 ARG 378 H -1.06 0.11 -0.19 -0.55 8.46 6.78 3da1A1 ARG 378 HA -0.33 0.12 0.29 -0.75 4.34 3.66 3da1A1 ARG 378 HB2 -0.91 0.06 0.02 -0.04 1.90 1.03 3da1A1 ARG 378 HB3 -0.35 -0.07 -0.02 -0.04 1.80 1.31 3da1A1 ARG 378 HG2 -0.16 -0.08 -0.25 -0.04 1.67 1.14 3da1A1 ARG 378 HG3 -0.19 0.07 -0.09 -0.04 1.67 1.42 3da1A1 ARG 378 HD2 -0.10 0.00 -0.34 -0.04 3.22 2.75 3da1A1 ARG 378 HD3 -0.19 0.09 -0.13 -0.04 3.22 2.94 3da1A1 LYS 379 H -0.18 0.10 -0.23 -0.55 8.42 7.56 3da1A1 LYS 379 HA -0.07 0.04 0.29 -0.75 4.32 3.83 3da1A1 LYS 379 HB2 -0.07 0.09 0.05 -0.04 1.87 1.90 3da1A1 LYS 379 HB3 -0.05 0.00 0.08 -0.04 1.79 1.78 3da1A1 LYS 379 HG2 -0.11 -0.05 -0.04 -0.04 1.46 1.22 3da1A1 LYS 379 HG3 -0.08 0.03 0.00 -0.04 1.46 1.37 3da1A1 LYS 379 HD2 -0.06 -0.00 -0.02 -0.04 1.69 1.57 3da1A1 LYS 379 HD3 -0.04 0.02 0.00 -0.04 1.68 1.61 3da1A1 LYS 379 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.88 3da1A1 LYS 379 HE3 -0.06 -0.01 -0.07 -0.04 2.99 2.81 3da1A1 ALA 381 HA 0.02 -0.14 0.30 -0.75 4.34 3.76 3da1A1 ALA 381 HB3 0.04 0.04 -0.11 -0.04 1.41 1.34 3da1A1 GLU 382 H -0.03 0.69 -0.54 -0.55 8.60 8.17 3da1A1 GLU 382 HA -0.01 -0.00 0.34 -0.75 4.29 3.86 3da1A1 GLU 382 HB2 -0.03 -0.03 0.05 -0.04 2.09 2.04 3da1A1 GLU 382 HB3 -0.03 0.08 0.12 -0.04 1.99 2.11 3da1A1 GLU 382 HG2 -0.01 0.01 -0.31 -0.04 2.34 1.99 3da1A1 GLU 382 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 3da1A1 ARG 383 H -0.01 0.70 0.21 -0.55 8.46 8.81 3da1A1 ARG 383 HA 0.01 0.04 0.44 -0.75 4.34 4.07 3da1A1 ARG 383 HB2 -0.01 0.22 0.12 -0.04 1.90 2.18 3da1A1 ARG 383 HB3 -0.01 -0.03 -0.06 -0.04 1.80 1.66 3da1A1 ARG 383 HG2 0.02 -0.04 0.03 -0.04 1.67 1.64 3da1A1 ARG 383 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 3da1A1 ARG 383 HD2 0.00 -0.03 -0.10 -0.04 3.22 3.06 3da1A1 ARG 383 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.13 3da1A1 THR 384 H -0.00 0.22 -0.18 -0.55 8.28 7.76 3da1A1 THR 384 HA 0.00 0.03 0.39 -0.75 4.39 4.05 3da1A1 THR 384 HB 0.00 0.17 0.10 -0.04 4.32 4.55 3da1A1 THR 384 HG23 -0.02 -0.02 -0.12 -0.04 1.22 1.02 3da1A1 VAL 385 H 0.01 0.81 -0.07 -0.55 8.24 8.44 3da1A1 VAL 385 HA 0.02 -0.01 0.43 -0.75 4.13 3.81 3da1A1 VAL 385 HB 0.01 0.08 -0.02 -0.04 2.12 2.15 3da1A1 VAL 385 HG13 0.01 0.01 -0.11 -0.04 0.97 0.83 3da1A1 VAL 385 HG23 0.01 0.04 -0.03 -0.04 0.95 0.93 3da1A1 ASP 386 H 0.02 0.31 -0.56 -0.55 8.40 7.63 3da1A1 ASP 386 HA 0.02 0.04 0.43 -0.75 4.63 4.37 3da1A1 ASP 386 HB2 0.03 0.34 0.27 -0.04 2.71 3.31 3da1A1 ASP 386 HB3 0.03 -0.08 -0.00 -0.04 2.70 2.60 3da1A1 ALA 387 H 0.07 0.38 -0.17 -0.55 8.40 8.13 3da1A1 ALA 387 HA 0.09 0.02 0.42 -0.75 4.34 4.12 3da1A1 ALA 387 HB3 0.24 0.04 0.09 -0.04 1.41 1.74 3da1A1 VAL 388 H 0.06 0.41 -0.12 -0.55 8.24 8.05 3da1A1 VAL 388 HA 0.06 0.03 0.38 -0.75 4.13 3.85 3da1A1 VAL 388 HB 0.03 0.03 0.12 -0.04 2.12 2.27 3da1A1 VAL 388 HG13 0.03 0.01 -0.21 -0.04 0.97 0.76 3da1A1 VAL 388 HG23 0.04 0.03 -0.05 -0.04 0.95 0.92 3da1A1 ALA 389 H 0.03 0.77 -0.09 -0.55 8.40 8.56 3da1A1 ALA 389 HA 0.02 -0.01 0.23 -0.75 4.34 3.82 3da1A1 ALA 389 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 3da1A1 GLN 390 H 0.03 0.46 -0.48 -0.55 8.47 7.94 3da1A1 GLN 390 HA 0.01 -0.05 0.43 -0.75 4.36 3.99 3da1A1 GLN 390 HB2 0.02 0.14 0.18 -0.04 2.15 2.45 3da1A1 GLN 390 HB3 0.03 0.17 0.26 -0.04 2.02 2.43 3da1A1 GLN 390 HG2 -0.01 -0.07 0.01 -0.04 2.40 2.29 3da1A1 GLN 390 HG3 -0.01 -0.00 -0.09 -0.04 2.39 2.25 3da1A1 GLN 390 HE21 -0.01 -0.05 -0.00 -0.04 6.97 6.87 3da1A1 GLN 390 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 3da1A1 GLY 391 H 0.04 0.57 0.03 -0.55 8.43 8.52 3da1A1 GLY 391 HA2 0.01 -0.05 0.37 -0.51 4.01 3.83 3da1A1 GLY 391 HA3 0.03 0.01 0.36 -0.51 4.01 3.90 3da1A1 LEU 392 H 0.03 0.59 -0.02 -0.55 8.37 8.41 3da1A1 LEU 392 HA 0.02 0.03 0.46 -0.75 4.35 4.11 3da1A1 LEU 392 HB2 0.02 0.00 -0.12 -0.04 1.64 1.51 3da1A1 LEU 392 HB3 0.02 -0.03 0.06 -0.04 1.64 1.65 3da1A1 LEU 392 HG 0.03 0.01 -0.05 -0.04 1.64 1.59 3da1A1 LEU 392 HD13 0.02 0.03 -0.07 -0.04 0.93 0.87 3da1A1 LEU 392 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 3da1A1 ASN 393 H 0.01 0.28 -0.93 -0.55 8.53 7.35 3da1A1 ASN 393 HA 0.01 0.06 0.41 -0.75 4.76 4.48 3da1A1 ASN 393 HB2 0.01 -0.00 0.02 -0.04 2.88 2.86 3da1A1 ASN 393 HB3 0.01 0.10 -0.13 -0.04 2.79 2.73 3da1A1 ASN 393 HD21 0.00 -0.11 0.01 -0.04 7.03 6.89 3da1A1 ASN 393 HD22 0.01 0.05 0.10 -0.04 7.74 7.86 3da1A1 VAL 394 H 0.01 0.37 0.10 -0.55 8.24 8.17 3da1A1 VAL 394 HA 0.01 0.15 0.89 -0.75 4.13 4.42 3da1A1 VAL 394 HB 0.01 -0.06 0.06 -0.04 2.12 2.09 3da1A1 VAL 394 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 3da1A1 VAL 394 HG23 0.01 0.01 -0.34 -0.04 0.95 0.59 3da1A1 ASN 395 H 0.00 0.21 0.02 -0.55 8.53 8.21 3da1A1 ASN 395 HA 0.00 0.14 0.69 -0.75 4.76 4.84 3da1A1 ASN 395 HB2 0.00 0.00 0.04 -0.04 2.88 2.89 3da1A1 ASN 395 HB3 0.00 0.01 0.21 -0.04 2.79 2.97 3da1A1 ASN 395 HD21 0.00 -0.05 -0.00 -0.04 7.03 6.94 3da1A1 ASN 395 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 3da1A1 GLU 396 H 0.00 0.37 -0.44 -0.55 8.60 7.99 3da1A1 GLU 396 HA 0.00 0.16 0.87 -0.75 4.29 4.56 3da1A1 GLU 396 HB2 0.00 -0.03 -0.12 -0.04 2.09 1.90 3da1A1 GLU 396 HB3 0.00 -0.01 0.06 -0.04 1.99 2.01 3da1A1 GLU 396 HG2 0.00 0.08 0.04 -0.04 2.34 2.42 3da1A1 GLU 396 HG3 -0.00 0.07 -0.12 -0.04 2.34 2.25 3da1A1 PRO 397 HA -0.00 0.05 0.54 -0.51 4.44 4.51 3da1A1 PRO 397 HB2 -0.01 0.05 -0.07 -0.04 2.28 2.21 3da1A1 PRO 397 HB3 -0.00 -0.01 0.04 -0.04 2.02 2.00 3da1A1 PRO 397 HG2 -0.00 0.04 0.01 -0.04 2.03 2.04 3da1A1 PRO 397 HG3 -0.00 0.01 0.02 -0.04 2.03 2.01 3da1A1 PRO 397 HD2 -0.00 0.14 0.22 -0.04 3.68 3.99 3da1A1 PRO 397 HD3 -0.00 0.13 0.04 -0.04 3.65 3.77 3da1A1 CYS 398 H -0.01 0.09 0.13 -0.55 8.50 8.17 3da1A1 CYS 398 HA -0.01 0.16 0.54 -0.75 4.58 4.52 3da1A1 CYS 398 HB2 -0.01 0.10 0.09 -0.04 2.97 3.11 3da1A1 CYS 398 HB3 -0.01 -0.03 0.17 -0.04 2.97 3.06 3da1A1 THR 399 H -0.01 0.31 0.12 -0.55 8.28 8.15 3da1A1 THR 399 HA -0.02 0.14 0.80 -0.75 4.39 4.56 3da1A1 THR 399 HB -0.01 -0.05 0.12 -0.04 4.32 4.34 3da1A1 THR 399 HG23 -0.01 0.10 -0.32 -0.04 1.22 0.94 3da1A1 THR 400 H -0.02 0.13 -0.08 -0.55 8.28 7.77 3da1A1 THR 400 HA -0.01 0.18 0.47 -0.75 4.39 4.28 3da1A1 THR 400 HB -0.01 0.02 0.06 -0.04 4.32 4.35 3da1A1 THR 400 HG23 -0.04 0.00 -0.16 -0.04 1.22 0.98 3da1A1 ALA 401 H -0.03 0.08 -0.28 -0.55 8.40 7.62 3da1A1 ALA 401 HA -0.04 0.14 0.38 -0.75 4.34 4.06 3da1A1 ALA 401 HB3 -0.04 -0.01 -0.01 -0.04 1.41 1.31 3da1A1 ALA 402 H -0.02 0.12 -0.68 -0.55 8.40 7.28 3da1A1 ALA 402 HA -0.02 0.13 0.67 -0.75 4.34 4.37 3da1A1 ALA 402 HB3 -0.01 0.03 0.00 -0.04 1.41 1.39 3da1A1 ILE 403 H -0.01 0.05 -0.16 -0.55 8.25 7.58 3da1A1 ILE 403 HA -0.01 0.01 0.52 -0.75 4.18 3.95 3da1A1 ILE 403 HB -0.00 0.04 0.13 -0.04 1.89 2.02 3da1A1 ILE 403 HG12 -0.01 -0.02 0.11 -0.04 1.49 1.52 3da1A1 ILE 403 HG13 -0.01 -0.01 -0.02 -0.04 1.21 1.13 3da1A1 ILE 403 HG23 -0.01 0.05 -0.16 -0.04 0.93 0.77 3da1A1 ILE 403 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 3da1A1 ARG 404 H -0.01 0.06 0.20 -0.55 8.46 8.16 3da1A1 ARG 404 HA -0.01 0.04 0.52 -0.75 4.34 4.14 3da1A1 ARG 404 HB2 -0.01 -0.09 0.07 -0.04 1.90 1.83 3da1A1 ARG 404 HB3 -0.01 0.08 0.03 -0.04 1.80 1.87 3da1A1 ARG 404 HG2 -0.02 -0.05 0.07 -0.04 1.67 1.63 3da1A1 ARG 404 HG3 -0.02 -0.02 -0.15 -0.04 1.67 1.44 3da1A1 ARG 404 HD2 -0.03 0.03 0.08 -0.04 3.22 3.26 3da1A1 ARG 404 HD3 -0.02 0.00 -0.14 -0.04 3.22 3.03 3da1A1 LEU 405 H 0.00 0.46 0.25 -0.55 8.37 8.53 3da1A1 LEU 405 HA 0.00 0.13 0.57 -0.75 4.35 4.29 3da1A1 LEU 405 HB2 -0.00 0.03 -0.04 -0.04 1.64 1.59 3da1A1 LEU 405 HB3 -0.01 -0.04 -0.07 -0.04 1.64 1.49 3da1A1 LEU 405 HG 0.02 0.04 -0.06 -0.04 1.64 1.59 3da1A1 LEU 405 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 3da1A1 LEU 405 HD23 0.03 -0.00 -0.14 -0.04 0.89 0.73 3da1A1 SER 406 H 0.01 0.53 0.19 -0.55 8.46 8.65 3da1A1 SER 406 HA 0.05 -0.02 0.39 -0.75 4.49 4.15 3da1A1 SER 406 HB2 0.00 0.06 0.12 -0.04 3.95 4.10 3da1A1 SER 406 HB3 0.06 -0.09 0.28 -0.04 3.93 4.14 3da1A1 GLY 407 H 0.06 0.13 0.19 -0.55 8.43 8.26 3da1A1 GLY 407 HA2 -0.03 -0.16 0.36 -0.51 4.01 3.67 3da1A1 GLY 407 HA3 0.01 0.25 0.64 -0.51 4.01 4.40 3da1A1 GLY 408 H 0.09 0.74 -0.29 -0.55 8.43 8.42 3da1A1 GLY 408 HA2 0.11 -0.13 0.39 -0.51 4.01 3.87 3da1A1 GLY 408 HA3 0.03 0.31 0.32 -0.51 4.01 4.16 3da1A1 LEU 409 H -0.02 0.10 0.13 -0.55 8.37 8.02 3da1A1 LEU 409 HA -0.11 0.08 0.61 -0.75 4.35 4.18 3da1A1 LEU 409 HB2 -0.04 0.10 -0.04 -0.04 1.64 1.63 3da1A1 LEU 409 HB3 -0.08 -0.13 0.05 -0.04 1.64 1.43 3da1A1 LEU 409 HG -0.13 0.03 0.05 -0.04 1.64 1.55 3da1A1 LEU 409 HD13 -0.16 0.03 -0.12 -0.04 0.93 0.63 3da1A1 LEU 409 HD23 -0.72 0.01 -0.02 -0.04 0.89 0.12 3da1A1 ALA 410 H -0.05 0.10 0.18 -0.55 8.40 8.09 3da1A1 ALA 410 HA -0.02 0.18 0.47 -0.75 4.34 4.21 3da1A1 ALA 410 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.46 3da1A1 GLU 411 H -0.02 -0.00 -0.08 -0.55 8.60 7.95 3da1A1 GLU 411 HA -0.01 0.05 0.39 -0.75 4.29 3.96 3da1A1 GLU 411 HB2 0.01 0.10 -0.09 -0.04 2.09 2.06 3da1A1 GLU 411 HB3 0.00 0.04 0.17 -0.04 1.99 2.17 3da1A1 GLU 411 HG2 0.01 -0.02 0.07 -0.04 2.34 2.35 3da1A1 GLU 411 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.29 3da1A1 GLY 412 H -0.04 0.15 -0.92 -0.55 8.43 7.07 3da1A1 GLY 412 HA2 -0.08 0.40 0.31 -0.51 4.01 4.14 3da1A1 GLY 412 HA3 -0.07 -0.00 0.40 -0.51 4.01 3.83 3da1A1 ALA 413 H -0.25 0.11 0.14 -0.55 8.40 7.85 3da1A1 ALA 413 HA -0.30 0.05 0.32 -0.75 4.34 3.66 3da1A1 ALA 413 HB3 -0.62 -0.01 0.08 -0.04 1.41 0.82 3da1A1 GLN 414 H -0.05 0.11 -0.05 -0.55 8.47 7.93 3da1A1 GLN 414 HA 0.06 -0.08 0.51 -0.75 4.36 4.09 3da1A1 GLN 414 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 3da1A1 GLN 414 HB3 0.03 -0.01 0.12 -0.04 2.02 2.12 3da1A1 GLN 414 HG2 0.01 -0.02 0.07 -0.04 2.40 2.42 3da1A1 GLN 414 HG3 -0.00 0.10 0.12 -0.04 2.39 2.56 3da1A1 GLN 414 HE21 0.02 -0.03 -0.00 -0.04 6.97 6.92 3da1A1 GLN 414 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 3da1A1 GLY 415 H 0.11 -0.10 0.45 -0.55 8.43 8.35 3da1A1 GLY 415 HA2 0.06 -0.09 0.33 -0.51 4.01 3.80 3da1A1 GLY 415 HA3 0.05 0.22 0.59 -0.51 4.01 4.35 3da1A1 PHE 416 H 0.22 0.34 0.43 -0.55 8.34 8.78 3da1A1 PHE 416 HA 0.14 0.07 0.57 -0.75 4.62 4.65 3da1A1 PHE 416 HB2 -0.00 0.32 0.23 -0.04 3.15 3.67 3da1A1 PHE 416 HB3 0.07 -0.03 0.10 -0.04 3.06 3.16 3da1A1 PHE 416 HD2 0.00 -0.03 -0.08 -0.04 7.28 7.13 3da1A1 PHE 416 HE2 0.04 -0.01 -0.05 -0.04 7.38 7.32 3da1A1 PHE 416 HZ 0.21 0.16 -0.01 -0.04 7.32 7.64 3da1A1 PRO 417 HA 0.09 0.15 0.51 -0.51 4.44 4.68 3da1A1 PRO 417 HB2 0.06 -0.02 0.08 -0.04 2.28 2.36 3da1A1 PRO 417 HB3 0.07 0.09 0.08 -0.04 2.02 2.22 3da1A1 PRO 417 HG2 0.09 0.07 0.09 -0.04 2.03 2.25 3da1A1 PRO 417 HG3 0.15 0.14 0.08 -0.04 2.03 2.36 3da1A1 PRO 417 HD2 0.12 -0.01 0.15 -0.04 3.68 3.90 3da1A1 PRO 417 HD3 0.22 0.17 0.30 -0.04 3.65 4.29 3da1A1 ARG 418 H 0.05 0.16 -0.17 -0.55 8.46 7.95 3da1A1 ARG 418 HA -0.01 0.04 0.33 -0.75 4.34 3.95 3da1A1 ARG 418 HB2 0.03 -0.03 0.08 -0.04 1.90 1.94 3da1A1 ARG 418 HB3 0.04 0.15 -0.03 -0.04 1.80 1.91 3da1A1 ARG 418 HG2 0.00 0.02 -0.02 -0.04 1.67 1.64 3da1A1 ARG 418 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.65 3da1A1 ARG 418 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 3da1A1 ARG 418 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 3da1A1 PHE 419 H 0.09 0.22 -0.55 -0.55 8.34 7.55 3da1A1 PHE 419 HA -0.12 -0.00 0.40 -0.75 4.62 4.15 3da1A1 PHE 419 HB2 -0.15 0.05 0.14 -0.04 3.15 3.15 3da1A1 PHE 419 HB3 -0.36 0.09 0.26 -0.04 3.06 3.02 3da1A1 PHE 419 HD2 -0.78 0.03 -0.01 -0.04 7.28 6.48 3da1A1 PHE 419 HE2 -0.29 0.07 -0.16 -0.04 7.38 6.96 3da1A1 PHE 419 HZ -0.17 0.15 -0.41 -0.04 7.32 6.85 3da1A1 LEU 420 H -0.26 0.58 -0.07 -0.55 8.37 8.07 3da1A1 LEU 420 HA -0.77 0.04 0.49 -0.75 4.35 3.35 3da1A1 LEU 420 HB2 -0.15 0.08 0.15 -0.04 1.64 1.68 3da1A1 LEU 420 HB3 -0.19 -0.06 0.03 -0.04 1.64 1.38 3da1A1 LEU 420 HG -0.47 0.22 0.08 -0.04 1.64 1.43 3da1A1 LEU 420 HD13 0.15 -0.01 -0.02 -0.04 0.93 1.01 3da1A1 LEU 420 HD23 -0.32 0.02 -0.12 -0.04 0.89 0.43 3da1A1 ASP 421 H -0.14 0.61 -0.08 -0.55 8.40 8.24 3da1A1 ASP 421 HA -0.10 0.00 0.38 -0.75 4.63 4.16 3da1A1 ASP 421 HB2 -0.06 0.08 0.13 -0.04 2.71 2.82 3da1A1 ASP 421 HB3 -0.05 -0.05 0.00 -0.04 2.70 2.56 3da1A1 GLU 422 H -0.17 0.53 -0.30 -0.55 8.60 8.11 3da1A1 GLU 422 HA -0.09 0.03 0.53 -0.75 4.29 4.00 3da1A1 GLU 422 HB2 -0.13 0.14 0.23 -0.04 2.09 2.28 3da1A1 GLU 422 HB3 -0.09 -0.05 -0.01 -0.04 1.99 1.79 3da1A1 GLU 422 HG2 -0.05 -0.07 0.02 -0.04 2.34 2.20 3da1A1 GLU 422 HG3 -0.05 0.13 0.05 -0.04 2.34 2.43 3da1A1 ALA 423 H -0.42 0.81 0.10 -0.55 8.40 8.34 3da1A1 ALA 423 HA -0.19 -0.02 0.38 -0.75 4.34 3.76 3da1A1 ALA 423 HB3 -0.53 0.02 0.07 -0.04 1.41 0.92 3da1A1 SER 424 H -0.22 0.51 -0.53 -0.55 8.46 7.67 3da1A1 SER 424 HA -0.10 -0.00 0.40 -0.75 4.49 4.03 3da1A1 SER 424 HB2 -0.12 0.06 0.10 -0.04 3.95 3.94 3da1A1 SER 424 HB3 -0.11 0.13 0.12 -0.04 3.93 4.03 3da1A1 ARG 425 H -0.10 0.43 -0.20 -0.55 8.46 8.04 3da1A1 ARG 425 HA -0.04 0.01 0.54 -0.75 4.34 4.09 3da1A1 ARG 425 HB2 -0.06 0.16 0.21 -0.04 1.90 2.16 3da1A1 ARG 425 HB3 -0.05 -0.07 0.06 -0.04 1.80 1.71 3da1A1 ARG 425 HG2 -0.04 -0.09 0.05 -0.04 1.67 1.55 3da1A1 ARG 425 HG3 -0.06 0.21 0.14 -0.04 1.67 1.92 3da1A1 ARG 425 HD2 -0.04 -0.05 0.02 -0.04 3.22 3.12 3da1A1 ARG 425 HD3 -0.04 -0.06 0.02 -0.04 3.22 3.10 3da1A1 LYS 426 H -0.08 0.51 -0.10 -0.55 8.42 8.19 3da1A1 LYS 426 HA -0.06 0.05 0.48 -0.75 4.32 4.04 3da1A1 LYS 426 HB2 -0.09 0.09 0.09 -0.04 1.87 1.93 3da1A1 LYS 426 HB3 -0.07 0.02 -0.08 -0.04 1.79 1.61 3da1A1 LYS 426 HG2 -0.07 -0.00 0.00 -0.04 1.46 1.35 3da1A1 LYS 426 HG3 -0.06 -0.02 -0.01 -0.04 1.46 1.33 3da1A1 LYS 426 HD2 -0.06 -0.00 -0.05 -0.04 1.69 1.54 3da1A1 LYS 426 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.54 3da1A1 LYS 426 HE2 -0.09 0.04 -0.33 -0.04 2.99 2.57 3da1A1 LYS 426 HE3 -0.05 -0.03 -0.09 -0.04 2.99 2.77 3da1A1 GLY 427 H -0.05 0.47 -0.29 -0.55 8.43 8.02 3da1A1 GLY 427 HA2 0.09 0.08 0.38 -0.51 4.01 4.06 3da1A1 GLY 427 HA3 0.06 0.07 0.21 -0.51 4.01 3.83 3da1A1 ALA 428 H -0.01 0.32 -0.37 -0.55 8.40 7.80 3da1A1 ALA 428 HA 0.03 0.24 0.48 -0.75 4.34 4.33 3da1A1 ALA 428 HB3 -0.01 0.03 0.15 -0.04 1.41 1.53 3da1A1 LYS 429 H -0.04 0.44 -0.24 -0.55 8.42 8.02 3da1A1 LYS 429 HA -0.06 0.01 0.40 -0.75 4.32 3.91 3da1A1 LYS 429 HB2 -0.07 0.16 0.09 -0.04 1.87 2.01 3da1A1 LYS 429 HB3 -0.07 -0.05 0.09 -0.04 1.79 1.72 3da1A1 LYS 429 HG2 -0.05 -0.07 0.06 -0.04 1.46 1.36 3da1A1 LYS 429 HG3 -0.05 0.24 0.13 -0.04 1.46 1.74 3da1A1 LYS 429 HD2 -0.06 0.01 0.01 -0.04 1.69 1.61 3da1A1 LYS 429 HD3 -0.05 -0.03 0.02 -0.04 1.68 1.57 3da1A1 LYS 429 HE2 -0.04 -0.04 0.00 -0.04 2.99 2.88 3da1A1 LYS 429 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.88 3da1A1 LEU 430 H -0.09 0.26 -0.85 -0.55 8.37 7.15 3da1A1 LEU 430 HA -0.18 0.09 0.63 -0.75 4.35 4.14 3da1A1 LEU 430 HB2 -0.06 0.17 0.08 -0.04 1.64 1.79 3da1A1 LEU 430 HB3 -0.25 -0.05 0.14 -0.04 1.64 1.44 3da1A1 LEU 430 HG -0.14 0.07 -0.06 -0.04 1.64 1.47 3da1A1 LEU 430 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 3da1A1 LEU 430 HD23 -0.58 -0.01 -0.00 -0.04 0.89 0.25 3da1A1 GLY 431 H -0.16 0.56 -0.41 -0.55 8.43 7.88 3da1A1 GLY 431 HA2 -0.13 -0.00 0.30 -0.51 4.01 3.68 3da1A1 GLY 431 HA3 -0.24 0.04 0.52 -0.51 4.01 3.81 3da1A1 PHE 432 H -0.07 0.28 0.08 -0.55 8.34 8.08 3da1A1 PHE 432 HA -0.00 0.17 0.91 -0.75 4.62 4.94 3da1A1 PHE 432 HB2 -0.02 0.12 -0.22 -0.04 3.15 2.99 3da1A1 PHE 432 HB3 -0.02 -0.13 -0.04 -0.04 3.06 2.83 3da1A1 PHE 432 HD2 -0.01 -0.01 -0.03 -0.04 7.28 7.19 3da1A1 PHE 432 HE2 0.02 0.01 -0.06 -0.04 7.38 7.31 3da1A1 PHE 432 HZ 0.06 0.07 -0.45 -0.04 7.32 6.96 3da1A1 ASP 433 H 0.17 0.13 0.10 -0.55 8.40 8.25 3da1A1 ASP 433 HA 0.05 0.12 0.54 -0.75 4.63 4.59 3da1A1 ASP 433 HB2 0.06 0.12 0.14 -0.04 2.71 2.98 3da1A1 ASP 433 HB3 0.04 -0.06 0.19 -0.04 2.70 2.84 3da1A1 ALA 434 H 0.02 0.23 0.23 -0.55 8.40 8.33 3da1A1 ALA 434 HA 0.00 0.20 0.38 -0.75 4.34 4.17 3da1A1 ALA 434 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 3da1A1 ASP 435 H 0.01 0.07 -0.18 -0.55 8.40 7.75 3da1A1 ASP 435 HA -0.01 0.12 0.46 -0.75 4.63 4.45 3da1A1 ASP 435 HB2 0.01 0.02 0.06 -0.04 2.71 2.76 3da1A1 ASP 435 HB3 0.01 -0.04 0.03 -0.04 2.70 2.66 3da1A1 GLU 436 H 0.01 0.02 -0.27 -0.55 8.60 7.82 3da1A1 GLU 436 HA -0.00 0.10 0.40 -0.75 4.29 4.04 3da1A1 GLU 436 HB2 0.01 -0.11 0.13 -0.04 2.09 2.09 3da1A1 GLU 436 HB3 -0.02 0.05 0.06 -0.04 1.99 2.05 3da1A1 GLU 436 HG2 -0.02 -0.04 0.00 -0.04 2.34 2.24 3da1A1 GLU 436 HG3 -0.03 0.04 -0.05 -0.04 2.34 2.26 3da1A1 VAL 437 H -0.01 0.57 -0.11 -0.55 8.24 8.14 3da1A1 VAL 437 HA -0.06 0.05 0.31 -0.75 4.13 3.67 3da1A1 VAL 437 HB -0.06 0.01 -0.05 -0.04 2.12 1.98 3da1A1 VAL 437 HG13 0.00 0.01 -0.14 -0.04 0.97 0.80 3da1A1 VAL 437 HG23 -0.04 0.02 -0.03 -0.04 0.95 0.86 3da1A1 ARG 438 H -0.04 0.43 -0.32 -0.55 8.46 7.97 3da1A1 ARG 438 HA -0.12 0.01 0.35 -0.75 4.34 3.84 3da1A1 ARG 438 HB2 -0.05 0.15 0.19 -0.04 1.90 2.15 3da1A1 ARG 438 HB3 -0.02 0.08 0.17 -0.04 1.80 1.99 3da1A1 ARG 438 HG2 -0.03 -0.00 -0.11 -0.04 1.67 1.48 3da1A1 ARG 438 HG3 -0.09 -0.01 -0.01 -0.04 1.67 1.52 3da1A1 ARG 438 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.09 3da1A1 ARG 438 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.17 3da1A1 ARG 439 H -0.01 0.49 -0.13 -0.55 8.46 8.26 3da1A1 ARG 439 HA 0.03 0.02 0.37 -0.75 4.34 3.99 3da1A1 ARG 439 HB2 0.01 0.14 0.11 -0.04 1.90 2.12 3da1A1 ARG 439 HB3 0.01 -0.00 0.04 -0.04 1.80 1.81 3da1A1 ARG 439 HG2 0.02 -0.03 0.05 -0.04 1.67 1.67 3da1A1 ARG 439 HG3 0.01 0.16 0.14 -0.04 1.67 1.93 3da1A1 ARG 439 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 3da1A1 ARG 439 HD3 0.02 0.01 -0.00 -0.04 3.22 3.21 3da1A1 LEU 440 H -0.00 0.30 -0.42 -0.55 8.37 7.70 3da1A1 LEU 440 HA 0.08 0.08 0.54 -0.75 4.35 4.29 3da1A1 LEU 440 HB2 -0.02 0.04 0.13 -0.04 1.64 1.76 3da1A1 LEU 440 HB3 0.07 -0.04 -0.04 -0.04 1.64 1.59 3da1A1 LEU 440 HG 0.00 0.04 -0.04 -0.04 1.64 1.60 3da1A1 LEU 440 HD13 -0.10 -0.03 -0.10 -0.04 0.93 0.66 3da1A1 LEU 440 HD23 0.16 0.01 -0.01 -0.04 0.89 1.00 3da1A1 ALA 441 H -0.01 0.63 -0.09 -0.55 8.40 8.38 3da1A1 ALA 441 HA 0.09 0.01 0.38 -0.75 4.34 4.06 3da1A1 ALA 441 HB3 -0.26 0.01 0.05 -0.04 1.41 1.17 3da1A1 LYS 442 H 0.08 0.47 -0.09 -0.55 8.42 8.32 3da1A1 LYS 442 HA 0.50 -0.02 0.39 -0.75 4.32 4.44 3da1A1 LYS 442 HB2 0.22 -0.10 0.06 -0.04 1.87 2.01 3da1A1 LYS 442 HB3 0.10 0.04 0.13 -0.04 1.79 2.03 3da1A1 LYS 442 HG2 0.09 -0.10 -0.02 -0.04 1.46 1.39 3da1A1 LYS 442 HG3 0.08 0.10 -0.29 -0.04 1.46 1.31 3da1A1 LYS 442 HD2 0.26 0.01 0.13 -0.04 1.69 2.05 3da1A1 LYS 442 HD3 0.19 -0.10 0.01 -0.04 1.68 1.73 3da1A1 LYS 442 HE2 0.02 -0.11 -0.06 -0.04 2.99 2.80 3da1A1 LYS 442 HE3 0.03 0.05 -0.09 -0.04 2.99 2.95 3da1A1 LEU 443 H 0.07 0.21 -0.42 -0.55 8.37 7.69 3da1A1 LEU 443 HA -0.02 0.08 0.41 -0.75 4.35 4.07 3da1A1 LEU 443 HB2 -0.05 0.09 0.20 -0.04 1.64 1.84 3da1A1 LEU 443 HB3 -0.11 0.01 0.23 -0.04 1.64 1.73 3da1A1 LEU 443 HG -0.19 -0.01 0.03 -0.04 1.64 1.44 3da1A1 LEU 443 HD13 -0.16 -0.04 0.01 -0.04 0.93 0.70 3da1A1 LEU 443 HD23 -0.75 0.04 -0.13 -0.04 0.89 -0.00 3da1A1 TYR 444 H 0.12 0.72 0.09 -0.55 8.29 8.67 3da1A1 TYR 444 HA 0.03 0.17 0.59 -0.75 4.56 4.59 3da1A1 TYR 444 HB2 -0.07 0.04 -0.02 -0.04 3.06 2.98 3da1A1 TYR 444 HB3 -0.11 -0.14 -0.13 -0.04 2.98 2.56 3da1A1 TYR 444 HD2 0.07 0.04 -0.00 -0.04 7.15 7.21 3da1A1 TYR 444 HE2 0.15 -0.02 -0.04 -0.04 6.85 6.90 3da1A1 GLY 445 H -0.01 0.55 -0.28 -0.55 8.43 8.15 3da1A1 GLY 445 HA2 -0.28 0.03 0.33 -0.51 4.01 3.57 3da1A1 GLY 445 HA3 -1.05 0.12 0.46 -0.51 4.01 3.03 3da1A1 SER 446 H -0.36 0.58 0.24 -0.55 8.46 8.37 3da1A1 SER 446 HA 0.08 -0.04 0.31 -0.75 4.49 4.08 3da1A1 SER 446 HB2 -0.09 -0.08 0.10 -0.04 3.95 3.85 3da1A1 SER 446 HB3 -0.28 -0.01 0.08 -0.04 3.93 3.68 3da1A1 ASN 447 H -0.08 0.38 -0.70 -0.55 8.53 7.58 3da1A1 ASN 447 HA -0.22 -0.02 0.40 -0.75 4.76 4.17 3da1A1 ASN 447 HB2 0.06 0.43 0.04 -0.04 2.88 3.37 3da1A1 ASN 447 HB3 -0.13 -0.09 0.09 -0.04 2.79 2.63 3da1A1 ASN 447 HD21 0.16 -0.11 -0.13 -0.04 7.03 6.91 3da1A1 ASN 447 HD22 0.15 0.28 -0.07 -0.04 7.74 8.05 3da1A1 VAL 448 H -0.02 0.39 -0.68 -0.55 8.24 7.39 3da1A1 VAL 448 HA -0.16 0.07 0.26 -0.75 4.13 3.55 3da1A1 VAL 448 HB -0.07 -0.05 -0.17 -0.04 2.12 1.78 3da1A1 VAL 448 HG13 -0.05 0.01 -0.19 -0.04 0.97 0.70 3da1A1 VAL 448 HG23 0.10 0.04 -0.04 -0.04 0.95 1.01 3da1A1 ASP 449 H -0.14 0.39 -0.16 -0.55 8.40 7.94 3da1A1 ASP 449 HA -0.10 0.02 0.31 -0.75 4.63 4.11 3da1A1 ASP 449 HB2 -0.26 0.03 0.02 -0.04 2.71 2.46 3da1A1 ASP 449 HB3 -0.11 -0.01 0.03 -0.04 2.70 2.56 3da1A1 HIS 450 H -0.33 0.23 -0.32 -0.55 8.41 7.44 3da1A1 HIS 450 HA -0.11 -0.01 0.31 -0.75 4.63 4.07 3da1A1 HIS 450 HB2 -0.48 0.27 0.10 -0.04 3.26 3.11 3da1A1 HIS 450 HB3 0.11 -0.01 -0.02 -0.04 3.20 3.23 3da1A1 HIS 450 HD2 0.23 0.07 0.02 -0.04 6.97 7.25 3da1A1 HIS 450 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.68 3da1A1 VAL 451 H -0.31 0.38 -0.23 -0.55 8.24 7.53 3da1A1 VAL 451 HA -0.02 0.10 0.53 -0.75 4.13 3.98 3da1A1 VAL 451 HB -0.77 0.07 -0.02 -0.04 2.12 1.36 3da1A1 VAL 451 HG13 -0.30 0.00 -0.02 -0.04 0.97 0.61 3da1A1 VAL 451 HG23 -0.23 -0.01 -0.32 -0.04 0.95 0.35 3da1A1 LEU 452 H -0.11 0.67 -0.20 -0.55 8.37 8.19 3da1A1 LEU 452 HA -0.07 -0.01 0.49 -0.75 4.35 4.00 3da1A1 LEU 452 HB2 -0.06 0.18 0.08 -0.04 1.64 1.80 3da1A1 LEU 452 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.54 3da1A1 LEU 452 HG 0.12 -0.02 -0.01 -0.04 1.64 1.68 3da1A1 LEU 452 HD13 -0.16 -0.01 -0.10 -0.04 0.93 0.62 3da1A1 LEU 452 HD23 -0.05 -0.01 -0.17 -0.04 0.89 0.62 3da1A1 ASN 453 H -0.02 0.42 -0.26 -0.55 8.53 8.12 3da1A1 ASN 453 HA 0.05 0.06 0.55 -0.75 4.76 4.66 3da1A1 ASN 453 HB2 -0.20 0.11 0.13 -0.04 2.88 2.88 3da1A1 ASN 453 HB3 -0.09 -0.05 -0.00 -0.04 2.79 2.60 3da1A1 ASN 453 HD21 -0.06 -0.06 -0.09 -0.04 7.03 6.79 3da1A1 ASN 453 HD22 -0.06 -0.04 -0.06 -0.04 7.74 7.54 3da1A1 TYR 454 H -0.01 0.49 -0.00 -0.55 8.29 8.22 3da1A1 TYR 454 HA 0.03 0.03 0.38 -0.75 4.56 4.24 3da1A1 TYR 454 HB2 -0.04 0.09 0.20 -0.04 3.06 3.27 3da1A1 TYR 454 HB3 -0.04 -0.03 -0.03 -0.04 2.98 2.85 3da1A1 TYR 454 HD2 0.04 0.05 -0.00 -0.04 7.15 7.20 3da1A1 TYR 454 HE2 0.11 0.01 -0.08 -0.04 6.85 6.85 3da1A1 ALA 455 H 0.08 0.47 -0.27 -0.55 8.40 8.13 3da1A1 ALA 455 HA -0.03 0.07 0.30 -0.75 4.34 3.94 3da1A1 ALA 455 HB3 -0.19 -0.02 -0.02 -0.04 1.41 1.14 3da1A1 TYR 456 H 0.30 0.34 -0.52 -0.55 8.29 7.86 3da1A1 TYR 456 HA 0.23 0.01 0.41 -0.75 4.56 4.45 3da1A1 TYR 456 HB2 0.16 0.11 0.20 -0.04 3.06 3.48 3da1A1 TYR 456 HB3 0.06 0.10 0.30 -0.04 2.98 3.40 3da1A1 TYR 456 HD2 -0.06 0.05 0.06 -0.04 7.15 7.16 3da1A1 TYR 456 HE2 -0.06 -0.02 0.00 -0.04 6.85 6.74 3da1A1 GLU 457 H 0.18 0.72 0.05 -0.55 8.60 9.01 3da1A1 GLU 457 HA -0.19 -0.04 0.33 -0.75 4.29 3.64 3da1A1 GLU 457 HB2 0.07 0.11 0.14 -0.04 2.09 2.37 3da1A1 GLU 457 HB3 0.03 -0.07 0.00 -0.04 1.99 1.91 3da1A1 GLU 457 HG2 0.03 -0.07 0.06 -0.04 2.34 2.33 3da1A1 GLU 457 HG3 0.14 0.07 0.07 -0.04 2.34 2.58 3da1A1 GLY 458 H 0.04 0.55 -0.50 -0.55 8.43 7.97 3da1A1 GLY 458 HA2 0.02 0.04 0.77 -0.51 4.01 4.32 3da1A1 GLY 458 HA3 0.01 0.05 0.34 -0.51 4.01 3.90 3da1A1 LYS 459 H -0.05 0.47 -0.17 -0.55 8.42 8.11 3da1A1 LYS 459 HA 0.01 0.03 0.49 -0.75 4.32 4.09 3da1A1 LYS 459 HB2 -0.00 -0.07 0.12 -0.04 1.87 1.88 3da1A1 LYS 459 HB3 -0.02 0.22 0.19 -0.04 1.79 2.14 3da1A1 LYS 459 HG2 -0.05 -0.09 -0.06 -0.04 1.46 1.22 3da1A1 LYS 459 HG3 -0.07 -0.02 0.00 -0.04 1.46 1.33 3da1A1 LYS 459 HD2 -0.23 -0.02 0.05 -0.04 1.69 1.45 3da1A1 LYS 459 HD3 -0.19 0.41 0.13 -0.04 1.68 1.99 3da1A1 LYS 459 HE2 -0.10 -0.07 0.04 -0.04 2.99 2.82 3da1A1 LYS 459 HE3 -0.19 0.03 0.05 -0.04 2.99 2.83 3da1A1 GLU 460 H -0.02 0.18 -0.11 -0.55 8.60 8.11 3da1A1 GLU 460 HA 0.02 0.10 0.52 -0.75 4.29 4.17 3da1A1 GLU 460 HB2 -0.01 0.03 0.10 -0.04 2.09 2.16 3da1A1 GLU 460 HB3 0.00 0.02 0.10 -0.04 1.99 2.07 3da1A1 GLU 460 HG2 0.02 -0.01 -0.15 -0.04 2.34 2.16 3da1A1 GLU 460 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 3da1A1 GLU 461 H 0.05 0.10 -0.12 -0.55 8.60 8.08 3da1A1 GLU 461 HA 0.16 0.05 0.37 -0.75 4.29 4.12 3da1A1 GLU 461 HB2 0.09 0.08 0.13 -0.04 2.09 2.35 3da1A1 GLU 461 HB3 0.30 0.05 -0.01 -0.04 1.99 2.29 3da1A1 GLU 461 HG2 0.13 0.06 0.04 -0.04 2.34 2.53 3da1A1 GLU 461 HG3 0.13 0.02 0.03 -0.04 2.34 2.49 3da1A1 ALA 462 H 0.03 0.62 -0.18 -0.55 8.40 8.33 3da1A1 ALA 462 HA -0.01 0.03 0.31 -0.75 4.34 3.92 3da1A1 ALA 462 HB3 -0.08 0.11 0.06 -0.04 1.41 1.46 3da1A1 GLU 463 H 0.05 0.35 -0.29 -0.55 8.60 8.17 3da1A1 GLU 463 HA 0.04 -0.01 0.43 -0.75 4.29 4.00 3da1A1 GLU 463 HB2 0.04 0.20 0.26 -0.04 2.09 2.55 3da1A1 GLU 463 HB3 0.05 0.01 0.04 -0.04 1.99 2.05 3da1A1 GLU 463 HG2 0.03 -0.04 0.06 -0.04 2.34 2.35 3da1A1 GLU 463 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 3da1A1 HIS 464 H 0.16 0.55 -0.08 -0.55 8.41 8.49 3da1A1 HIS 464 HA -0.05 -0.02 0.41 -0.75 4.63 4.21 3da1A1 HIS 464 HB2 -0.03 -0.03 0.13 -0.04 3.26 3.29 3da1A1 HIS 464 HB3 -0.03 0.16 0.12 -0.04 3.20 3.41 3da1A1 HIS 464 HD2 -0.07 -0.05 0.03 -0.04 6.97 6.85 3da1A1 HIS 464 HE1 -0.28 -0.01 -0.02 -0.04 7.75 7.40 3da1A1 TYR 465 H 0.22 0.31 -0.59 -0.55 8.29 7.68 3da1A1 TYR 465 HA 0.08 0.11 0.74 -0.75 4.56 4.73 3da1A1 TYR 465 HB2 0.08 0.08 0.05 -0.04 3.06 3.22 3da1A1 TYR 465 HB3 0.08 -0.03 0.12 -0.04 2.98 3.10 3da1A1 TYR 465 HD2 0.21 0.09 -0.04 -0.04 7.15 7.37 3da1A1 TYR 465 HE2 0.12 -0.00 -0.12 -0.04 6.85 6.80 3da1A1 GLY 466 H 0.06 0.50 -0.43 -0.55 8.43 8.02 3da1A1 GLY 466 HA2 0.10 -0.02 0.35 -0.51 4.01 3.93 3da1A1 GLY 466 HA3 0.13 -0.07 0.32 -0.51 4.01 3.88 3da1A1 LEU 467 H 0.02 0.63 -0.11 -0.55 8.37 8.37 3da1A1 LEU 467 HA -0.29 0.12 0.67 -0.75 4.35 4.09 3da1A1 LEU 467 HB2 -0.49 -0.08 -0.09 -0.04 1.64 0.94 3da1A1 LEU 467 HB3 -0.25 0.03 0.03 -0.04 1.64 1.41 3da1A1 LEU 467 HG 0.05 0.46 -0.26 -0.04 1.64 1.85 3da1A1 LEU 467 HD13 -0.22 -0.02 -0.07 -0.04 0.93 0.57 3da1A1 LEU 467 HD23 -0.22 -0.04 -0.19 -0.04 0.89 0.39 3da1A1 PRO 468 HA -0.10 0.03 0.44 -0.51 4.44 4.30 3da1A1 PRO 468 HB2 -0.18 -0.11 0.01 -0.04 2.28 1.96 3da1A1 PRO 468 HB3 -0.11 0.09 0.11 -0.04 2.02 2.07 3da1A1 PRO 468 HG2 -0.57 -0.06 0.08 -0.04 2.03 1.44 3da1A1 PRO 468 HG3 -0.48 0.10 0.06 -0.04 2.03 1.67 3da1A1 PRO 468 HD2 -1.47 0.18 0.21 -0.04 3.68 2.56 3da1A1 PRO 468 HD3 -0.47 0.17 0.13 -0.04 3.65 3.44 3da1A1 ALA 469 H -0.05 0.19 0.19 -0.55 8.40 8.18 3da1A1 ALA 469 HA -0.11 0.13 0.38 -0.75 4.34 3.98 3da1A1 ALA 469 HB3 0.08 0.08 0.10 -0.04 1.41 1.63 3da1A1 LEU 470 H -0.18 0.07 -0.22 -0.55 8.37 7.49 3da1A1 LEU 470 HA -0.36 0.11 0.37 -0.75 4.35 3.72 3da1A1 LEU 470 HB2 -0.22 -0.07 0.03 -0.04 1.64 1.35 3da1A1 LEU 470 HB3 -0.19 0.08 -0.14 -0.04 1.64 1.34 3da1A1 LEU 470 HG -0.28 0.06 -0.08 -0.04 1.64 1.30 3da1A1 LEU 470 HD13 -1.09 0.02 -0.07 -0.04 0.93 -0.26 3da1A1 LEU 470 HD23 -0.18 -0.01 -0.04 -0.04 0.89 0.62 3da1A1 LEU 471 H -0.26 0.40 -0.37 -0.55 8.37 7.59 3da1A1 LEU 471 HA -0.15 0.10 0.49 -0.75 4.35 4.03 3da1A1 LEU 471 HB2 -0.37 -0.06 0.02 -0.04 1.64 1.19 3da1A1 LEU 471 HB3 -0.46 0.18 0.02 -0.04 1.64 1.34 3da1A1 LEU 471 HG -0.40 0.00 -0.23 -0.04 1.64 0.97 3da1A1 LEU 471 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 3da1A1 LEU 471 HD23 -0.73 0.00 -0.06 -0.04 0.89 0.07 3da1A1 LEU 472 H -0.32 0.41 -0.14 -0.55 8.37 7.77 3da1A1 LEU 472 HA -0.69 0.04 0.36 -0.75 4.35 3.31 3da1A1 LEU 472 HB2 -0.44 0.03 -0.01 -0.04 1.64 1.18 3da1A1 LEU 472 HB3 -0.27 0.17 0.13 -0.04 1.64 1.63 3da1A1 LEU 472 HG -0.28 -0.01 -0.01 -0.04 1.64 1.30 3da1A1 LEU 472 HD13 -0.14 -0.01 -0.31 -0.04 0.93 0.42 3da1A1 LEU 472 HD23 -1.03 -0.02 -0.01 -0.04 0.89 -0.21 3da1A1 GLY 473 H -0.22 0.35 -0.38 -0.55 8.43 7.64 3da1A1 GLY 473 HA2 -0.05 -0.04 0.26 -0.51 4.01 3.66 3da1A1 GLY 473 HA3 -0.11 0.17 0.29 -0.51 4.01 3.85 3da1A1 GLN 474 H -0.14 0.31 -0.29 -0.55 8.47 7.81 3da1A1 GLN 474 HA -0.03 0.04 0.38 -0.75 4.36 4.00 3da1A1 GLN 474 HB2 0.15 0.15 0.09 -0.04 2.15 2.50 3da1A1 GLN 474 HB3 0.42 -0.00 -0.01 -0.04 2.02 2.38 3da1A1 GLN 474 HG2 0.19 -0.02 0.01 -0.04 2.40 2.55 3da1A1 GLN 474 HG3 -0.01 0.22 0.12 -0.04 2.39 2.68 3da1A1 GLN 474 HE21 0.05 -0.02 -0.05 -0.04 6.97 6.92 3da1A1 GLN 474 HE22 0.35 0.05 -0.03 -0.04 7.69 8.02 3da1A1 LEU 475 H -0.33 0.30 -0.49 -0.55 8.37 7.30 3da1A1 LEU 475 HA -0.43 0.07 0.50 -0.75 4.35 3.73 3da1A1 LEU 475 HB2 -0.75 0.11 0.13 -0.04 1.64 1.09 3da1A1 LEU 475 HB3 -0.56 -0.01 -0.08 -0.04 1.64 0.94 3da1A1 LEU 475 HG -1.19 0.02 -0.08 -0.04 1.64 0.35 3da1A1 LEU 475 HD13 -0.91 -0.01 -0.10 -0.04 0.93 -0.13 3da1A1 LEU 475 HD23 -1.09 -0.01 -0.06 -0.04 0.89 -0.30 3da1A1 GLN 476 H -0.36 0.51 -0.00 -0.55 8.47 8.08 3da1A1 GLN 476 HA -0.20 0.04 0.46 -0.75 4.36 3.90 3da1A1 GLN 476 HB2 -0.70 0.05 0.11 -0.04 2.15 1.57 3da1A1 GLN 476 HB3 -0.87 -0.02 0.03 -0.04 2.02 1.11 3da1A1 GLN 476 HG2 0.13 -0.03 0.03 -0.04 2.40 2.49 3da1A1 GLN 476 HG3 -0.32 0.25 0.09 -0.04 2.39 2.37 3da1A1 GLN 476 HE21 0.21 -0.03 -0.02 -0.04 6.97 7.09 3da1A1 GLN 476 HE22 0.27 0.01 -0.00 -0.04 7.69 7.92 3da1A1 TYR 477 H -0.23 0.46 -0.27 -0.55 8.29 7.70 3da1A1 TYR 477 HA -0.20 0.03 0.32 -0.75 4.56 3.96 3da1A1 TYR 477 HB2 -0.07 0.03 0.01 -0.04 3.06 2.99 3da1A1 TYR 477 HB3 -0.14 0.09 0.01 -0.04 2.98 2.90 3da1A1 TYR 477 HD2 0.08 0.00 -0.13 -0.04 7.15 7.06 3da1A1 TYR 477 HE2 0.18 0.01 -0.07 -0.04 6.85 6.93 3da1A1 GLY 478 H 0.03 0.34 -0.37 -0.55 8.43 7.89 3da1A1 GLY 478 HA2 0.02 0.02 0.26 -0.51 4.01 3.81 3da1A1 GLY 478 HA3 0.13 0.02 0.26 -0.51 4.01 3.91 3da1A1 VAL 479 H -0.08 0.59 -0.12 -0.55 8.24 8.08 3da1A1 VAL 479 HA 0.05 0.33 0.71 -0.75 4.13 4.46 3da1A1 VAL 479 HB 0.07 -0.11 0.05 -0.04 2.12 2.08 3da1A1 VAL 479 HG13 0.04 0.08 -0.00 -0.04 0.97 1.04 3da1A1 VAL 479 HG23 -0.12 0.02 0.15 -0.04 0.95 0.96 3da1A1 GLU 480 H -0.16 0.72 0.10 -0.55 8.60 8.71 3da1A1 GLU 480 HA -0.03 -0.09 0.56 -0.75 4.29 3.98 3da1A1 GLU 480 HB2 -0.14 0.21 0.13 -0.04 2.09 2.24 3da1A1 GLU 480 HB3 0.06 -0.03 0.02 -0.04 1.99 1.99 3da1A1 GLU 480 HG2 0.00 -0.06 0.03 -0.04 2.34 2.28 3da1A1 GLU 480 HG3 -0.07 -0.04 0.04 -0.04 2.34 2.23 3da1A1 GLN 481 H -0.22 0.61 -0.11 -0.55 8.47 8.20 3da1A1 GLN 481 HA 0.02 0.27 0.81 -0.75 4.36 4.71 3da1A1 GLN 481 HB2 -0.76 -0.03 -0.00 -0.04 2.15 1.32 3da1A1 GLN 481 HB3 -0.18 -0.05 0.14 -0.04 2.02 1.89 3da1A1 GLN 481 HG2 0.01 0.16 -0.12 -0.04 2.40 2.41 3da1A1 GLN 481 HG3 0.06 -0.12 -0.40 -0.04 2.39 1.89 3da1A1 GLN 481 HE21 -0.45 -0.09 -0.03 -0.04 6.97 6.36 3da1A1 GLN 481 HE22 0.27 -0.02 -0.09 -0.04 7.69 7.81 3da1A1 GLU 482 H -0.17 0.25 -0.05 -0.55 8.60 8.09 3da1A1 GLU 482 HA 0.15 0.15 0.75 -0.75 4.29 4.59 3da1A1 GLU 482 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.12 3da1A1 GLU 482 HB3 0.08 -0.10 0.07 -0.04 1.99 2.00 3da1A1 GLU 482 HG2 -0.01 0.09 -0.12 -0.04 2.34 2.25 3da1A1 GLU 482 HG3 -0.58 -0.03 -0.47 -0.04 2.34 1.22 3da1A1 VAL 484 HA 0.07 -0.19 0.46 -0.75 4.13 3.71 3da1A1 VAL 484 HB 0.08 -0.04 -0.66 -0.04 2.12 1.46 3da1A1 VAL 484 HG13 0.14 -0.06 -0.22 -0.04 0.97 0.79 3da1A1 VAL 484 HG23 0.13 0.03 -0.35 -0.04 0.95 0.71 3da1A1 ALA 485 H 0.05 -0.02 0.18 -0.55 8.40 8.06 3da1A1 ALA 485 HA -0.29 0.26 0.88 -0.75 4.34 4.44 3da1A1 ALA 485 HB3 -0.23 0.00 0.06 -0.04 1.41 1.21 3da1A1 THR 486 H 0.03 0.07 0.13 -0.55 8.28 7.96 3da1A1 THR 486 HA -0.37 0.34 0.87 -0.75 4.39 4.48 3da1A1 THR 486 HB 0.09 -0.11 0.07 -0.04 4.32 4.33 3da1A1 THR 486 HG23 0.08 -0.10 0.06 -0.04 1.22 1.22 3da1A1 PRO 487 HA 0.19 0.13 0.50 -0.51 4.44 4.75 3da1A1 PRO 487 HB2 0.28 0.02 0.07 -0.04 2.28 2.61 3da1A1 PRO 487 HB3 0.39 0.07 0.07 -0.04 2.02 2.51 3da1A1 PRO 487 HG2 0.30 0.16 0.08 -0.04 2.03 2.53 3da1A1 PRO 487 HG3 0.39 0.13 -0.00 -0.04 2.03 2.51 3da1A1 PRO 487 HD2 0.03 0.09 0.29 -0.04 3.68 4.04 3da1A1 PRO 487 HD3 -0.16 0.24 0.20 -0.04 3.65 3.89 3da1A1 LEU 488 H 0.16 0.18 -0.09 -0.55 8.37 8.07 3da1A1 LEU 488 HA 0.18 0.10 0.38 -0.75 4.35 4.25 3da1A1 LEU 488 HB2 0.14 -0.04 0.03 -0.04 1.64 1.73 3da1A1 LEU 488 HB3 0.11 0.08 -0.04 -0.04 1.64 1.75 3da1A1 LEU 488 HG 0.15 -0.05 -0.03 -0.04 1.64 1.67 3da1A1 LEU 488 HD13 0.13 0.02 -0.12 -0.04 0.93 0.92 3da1A1 LEU 488 HD23 0.09 0.03 -0.03 -0.04 0.89 0.95 3da1A1 ASP 489 H 0.13 0.02 -0.40 -0.55 8.40 7.60 3da1A1 ASP 489 HA 0.07 0.07 0.34 -0.75 4.63 4.36 3da1A1 ASP 489 HB2 0.12 0.18 0.18 -0.04 2.71 3.15 3da1A1 ASP 489 HB3 0.10 0.16 0.06 -0.04 2.70 2.98 3da1A1 PHE 490 H 0.20 0.32 -0.24 -0.55 8.34 8.06 3da1A1 PHE 490 HA -0.05 0.08 0.45 -0.75 4.62 4.35 3da1A1 PHE 490 HB2 -0.11 0.07 0.04 -0.04 3.15 3.10 3da1A1 PHE 490 HB3 -0.29 0.05 0.12 -0.04 3.06 2.89 3da1A1 PHE 490 HD2 -0.64 0.02 -0.13 -0.04 7.28 6.48 3da1A1 PHE 490 HE2 -0.23 0.07 -0.26 -0.04 7.38 6.92 3da1A1 PHE 490 HZ -0.17 -0.01 -0.13 -0.04 7.32 6.97 3da1A1 PHE 491 H 0.23 0.66 0.04 -0.55 8.34 8.72 3da1A1 PHE 491 HA -0.15 0.04 0.43 -0.75 4.62 4.19 3da1A1 PHE 491 HB2 0.05 0.13 0.08 -0.04 3.15 3.36 3da1A1 PHE 491 HB3 -0.02 -0.05 -0.02 -0.04 3.06 2.92 3da1A1 PHE 491 HD2 0.12 -0.00 -0.05 -0.04 7.28 7.31 3da1A1 PHE 491 HE2 0.22 0.01 -0.10 -0.04 7.38 7.47 3da1A1 PHE 491 HZ 0.24 0.08 -0.28 -0.04 7.32 7.31 3da1A1 VAL 492 H -0.00 0.50 -0.21 -0.55 8.24 7.97 3da1A1 VAL 492 HA -0.38 -0.00 1.08 -0.75 4.13 4.07 3da1A1 VAL 492 HB -0.16 -0.05 -0.01 -0.04 2.12 1.86 3da1A1 VAL 492 HG13 -0.05 0.23 -0.01 -0.04 0.97 1.11 3da1A1 VAL 492 HG23 -0.68 0.01 -0.01 -0.04 0.95 0.24 3da1A1 ARG 493 H -0.09 0.35 0.07 -0.55 8.46 8.24 3da1A1 ARG 493 HA -0.14 0.25 1.07 -0.75 4.34 4.77 3da1A1 ARG 493 HB2 -0.02 0.09 0.17 -0.04 1.90 2.10 3da1A1 ARG 493 HB3 -0.02 0.06 -0.03 -0.04 1.80 1.76 3da1A1 ARG 493 HG2 -0.05 0.03 -0.11 -0.04 1.67 1.50 3da1A1 ARG 493 HG3 -0.07 -0.09 -0.27 -0.04 1.67 1.19 3da1A1 ARG 493 HD2 0.01 0.29 -0.12 -0.04 3.22 3.36 3da1A1 ARG 493 HD3 -0.00 -0.02 -0.32 -0.04 3.22 2.84 3da1A1 ARG 494 H -0.14 0.29 0.24 -0.55 8.46 8.30 3da1A1 ARG 494 HA -0.06 0.18 0.63 -0.75 4.34 4.33 3da1A1 ARG 494 HB2 -0.29 0.00 0.13 -0.04 1.90 1.71 3da1A1 ARG 494 HB3 0.01 0.02 0.05 -0.04 1.80 1.85 3da1A1 ARG 494 HG2 0.03 0.11 -0.11 -0.04 1.67 1.65 3da1A1 ARG 494 HG3 0.14 -0.04 -0.11 -0.04 1.67 1.62 3da1A1 ARG 494 HD2 0.11 0.02 -0.02 -0.04 3.22 3.28 3da1A1 ARG 494 HD3 0.05 -0.00 -0.16 -0.04 3.22 3.07 3da1A1 THR 495 H -0.30 -0.04 -0.16 -0.55 8.28 7.23 3da1A1 THR 495 HA -0.24 0.30 0.91 -0.75 4.39 4.61 3da1A1 THR 495 HB -0.19 -0.03 -0.05 -0.04 4.32 4.01 3da1A1 THR 495 HG23 -0.62 0.00 -0.17 -0.04 1.22 0.40 3da1A1 GLY 496 H -0.22 -0.07 -0.45 -0.55 8.43 7.14 3da1A1 GLY 496 HA2 -0.35 0.36 0.32 -0.51 4.01 3.83 3da1A1 GLY 496 HA3 -0.06 0.14 0.45 -0.51 4.01 4.04 3da1A1 ALA 497 H -0.11 0.05 -0.31 -0.55 8.40 7.47 3da1A1 ALA 497 HA 0.04 0.03 0.18 -0.75 4.34 3.84 3da1A1 ALA 497 HB3 0.10 0.02 -0.02 -0.04 1.41 1.47 3da1A1 LEU 498 H -0.20 0.58 -0.07 -0.55 8.37 8.13 3da1A1 LEU 498 HA -0.13 -0.03 0.25 -0.75 4.35 3.69 3da1A1 LEU 498 HB2 -0.18 -0.08 -0.11 -0.04 1.64 1.22 3da1A1 LEU 498 HB3 -0.53 0.03 -0.01 -0.04 1.64 1.09 3da1A1 LEU 498 HG -0.02 0.04 0.06 -0.04 1.64 1.68 3da1A1 LEU 498 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.72 3da1A1 LEU 498 HD23 0.17 0.04 -0.08 -0.04 0.89 0.97 3da1A1 PHE 499 H -0.50 0.19 -0.34 -0.55 8.34 7.14 3da1A1 PHE 499 HA -0.21 0.14 0.63 -0.75 4.62 4.43 3da1A1 PHE 499 HB2 -1.23 0.06 0.07 -0.04 3.15 2.00 3da1A1 PHE 499 HB3 -0.85 -0.01 -0.06 -0.04 3.06 2.10 3da1A1 PHE 499 HD2 -0.44 0.01 -0.12 -0.04 7.28 6.68 3da1A1 PHE 499 HE2 -0.36 0.08 0.04 -0.04 7.38 7.10 3da1A1 PHE 499 HZ -0.25 0.01 0.02 -0.04 7.32 7.06 3da1A1 PHE 500 H -0.06 0.53 0.06 -0.55 8.34 8.32 3da1A1 PHE 500 HA 0.12 0.21 0.77 -0.75 4.62 4.97 3da1A1 PHE 500 HB2 0.01 0.04 -0.03 -0.04 3.15 3.13 3da1A1 PHE 500 HB3 0.06 0.01 0.05 -0.04 3.06 3.14 3da1A1 PHE 500 HD2 0.05 0.06 -0.05 -0.04 7.28 7.30 3da1A1 PHE 500 HE2 0.05 -0.02 -0.08 -0.04 7.38 7.29 3da1A1 PHE 500 HZ -0.55 0.03 -0.10 -0.04 7.32 6.66 3da1A1 ASN 501 H 0.05 0.70 -0.15 -0.55 8.53 8.58 3da1A1 ASN 501 HA 0.09 0.09 0.49 -0.75 4.76 4.68 3da1A1 ASN 501 HB2 0.12 0.20 -0.29 -0.04 2.88 2.86 3da1A1 ASN 501 HB3 0.09 -0.08 0.06 -0.04 2.79 2.83 3da1A1 ASN 501 HD21 0.11 -0.04 0.03 -0.04 7.03 7.09 3da1A1 ASN 501 HD22 0.10 0.05 -0.00 -0.04 7.74 7.85 3da1A1 ILE 502 H 0.02 0.34 -0.07 -0.55 8.25 7.99 3da1A1 ILE 502 HA -0.13 -0.01 0.27 -0.75 4.18 3.56 3da1A1 ILE 502 HB -0.02 0.38 0.20 -0.04 1.89 2.41 3da1A1 ILE 502 HG12 -0.37 -0.12 0.01 -0.04 1.49 0.97 3da1A1 ILE 502 HG13 -0.26 -0.16 0.16 -0.04 1.21 0.91 3da1A1 ILE 502 HG23 0.03 0.05 -0.02 -0.04 0.93 0.96 3da1A1 ILE 502 HD13 -0.02 0.09 0.14 -0.04 0.88 1.05 3da1A1 SER 503 H 0.03 0.13 -0.38 -0.55 8.46 7.69 3da1A1 SER 503 HA 0.12 0.11 0.50 -0.75 4.49 4.47 3da1A1 SER 503 HB2 0.06 -0.01 0.06 -0.04 3.95 4.02 3da1A1 SER 503 HB3 0.08 0.06 0.06 -0.04 3.93 4.10 3da1A1 LEU 504 H 0.05 0.61 -0.13 -0.55 8.37 8.36 3da1A1 LEU 504 HA 0.15 0.02 0.45 -0.75 4.35 4.22 3da1A1 LEU 504 HB2 0.16 -0.03 0.12 -0.04 1.64 1.85 3da1A1 LEU 504 HB3 0.15 0.22 0.14 -0.04 1.64 2.11 3da1A1 LEU 504 HG 0.41 -0.05 0.01 -0.04 1.64 1.97 3da1A1 LEU 504 HD13 0.16 0.00 -0.04 -0.04 0.93 1.01 3da1A1 LEU 504 HD23 0.46 -0.02 -0.32 -0.04 0.89 0.97 3da1A1 VAL 505 H -0.06 0.31 -0.21 -0.55 8.24 7.73 3da1A1 VAL 505 HA -0.25 0.02 0.41 -0.75 4.13 3.56 3da1A1 VAL 505 HB -0.51 -0.05 -0.04 -0.04 2.12 1.47 3da1A1 VAL 505 HG13 -0.33 0.04 -0.02 -0.04 0.97 0.62 3da1A1 VAL 505 HG23 -1.13 -0.00 -0.12 -0.04 0.95 -0.35 3da1A1 HIS 506 H -0.17 0.38 -0.31 -0.55 8.41 7.77 3da1A1 HIS 506 HA -0.10 0.02 0.41 -0.75 4.63 4.21 3da1A1 HIS 506 HB2 -0.07 0.10 0.20 -0.04 3.26 3.45 3da1A1 HIS 506 HB3 -0.07 -0.05 0.02 -0.04 3.20 3.05 3da1A1 HIS 506 HD2 -0.03 -0.07 -0.04 -0.04 6.97 6.78 3da1A1 HIS 506 HE1 -0.06 0.02 -0.03 -0.04 7.75 7.63 3da1A1 GLN 507 H -0.04 0.49 -0.20 -0.55 8.47 8.17 3da1A1 GLN 507 HA -0.26 0.00 0.41 -0.75 4.36 3.76 3da1A1 GLN 507 HB2 -0.37 0.12 0.21 -0.04 2.15 2.07 3da1A1 GLN 507 HB3 -1.02 -0.07 0.04 -0.04 2.02 0.93 3da1A1 GLN 507 HG2 -0.20 -0.06 0.06 -0.04 2.40 2.15 3da1A1 GLN 507 HG3 -0.09 0.31 0.11 -0.04 2.39 2.67 3da1A1 GLN 507 HE21 0.03 -0.05 -0.03 -0.04 6.97 6.88 3da1A1 GLN 507 HE22 0.01 0.01 -0.13 -0.04 7.69 7.54 3da1A1 TRP 508 H 0.12 0.43 -0.21 -0.55 7.97 7.77 3da1A1 TRP 508 HA 0.11 0.21 1.12 -0.75 4.62 5.30 3da1A1 TRP 508 HB2 0.32 0.06 0.03 -0.04 3.23 3.60 3da1A1 TRP 508 HB3 0.17 -0.07 0.13 -0.04 3.23 3.42 3da1A1 TRP 508 HD1 0.14 0.11 0.01 -0.04 7.22 7.44 3da1A1 TRP 508 HE1 0.06 -0.04 -0.01 -0.04 10.20 10.18 3da1A1 TRP 508 HE3 0.06 -0.06 0.10 -0.04 7.59 7.65 3da1A1 TRP 508 HZ2 0.04 -0.05 0.01 -0.04 7.44 7.39 3da1A1 TRP 508 HZ3 0.04 0.45 0.26 -0.04 7.13 7.83 3da1A1 TRP 508 HH2 0.03 -0.04 0.02 -0.04 7.19 7.16 3da1A1 LYS 509 H 0.08 0.47 -0.18 -0.55 8.42 8.24 3da1A1 LYS 509 HA 0.30 0.00 0.43 -0.75 4.32 4.29 3da1A1 LYS 509 HB2 0.07 -0.07 0.06 -0.04 1.87 1.88 3da1A1 LYS 509 HB3 -0.14 0.11 0.10 -0.04 1.79 1.82 3da1A1 LYS 509 HG2 0.03 0.31 0.18 -0.04 1.46 1.94 3da1A1 LYS 509 HG3 0.06 -0.09 -0.03 -0.04 1.46 1.37 3da1A1 LYS 509 HD2 0.05 -0.06 -0.03 -0.04 1.69 1.61 3da1A1 LYS 509 HD3 0.05 0.01 -0.05 -0.04 1.68 1.65 3da1A1 LYS 509 HE2 0.08 0.08 0.10 -0.04 2.99 3.21 3da1A1 LYS 509 HE3 0.03 -0.05 0.02 -0.04 2.99 2.95 3da1A1 GLU 510 H 0.13 0.20 -0.21 -0.55 8.60 8.17 3da1A1 GLU 510 HA 0.14 0.08 0.42 -0.75 4.29 4.18 3da1A1 GLU 510 HB2 0.08 0.07 0.13 -0.04 2.09 2.32 3da1A1 GLU 510 HB3 0.12 0.03 0.06 -0.04 1.99 2.16 3da1A1 GLU 510 HG2 0.06 0.01 0.01 -0.04 2.34 2.37 3da1A1 GLU 510 HG3 0.10 -0.01 0.02 -0.04 2.34 2.40 3da1A1 ALA 511 H 0.24 0.14 -0.05 -0.55 8.40 8.19 3da1A1 ALA 511 HA 0.23 0.03 0.32 -0.75 4.34 4.17 3da1A1 ALA 511 HB3 0.36 0.06 0.08 -0.04 1.41 1.87 3da1A1 VAL 512 H 0.29 0.49 -0.34 -0.55 8.24 8.14 3da1A1 VAL 512 HA 0.01 0.03 0.46 -0.75 4.13 3.87 3da1A1 VAL 512 HB 0.42 0.06 0.10 -0.04 2.12 2.66 3da1A1 VAL 512 HG13 -0.08 -0.02 -0.16 -0.04 0.97 0.66 3da1A1 VAL 512 HG23 0.07 0.01 -0.02 -0.04 0.95 0.96 3da1A1 LEU 513 H 0.25 0.52 -0.04 -0.55 8.37 8.55 3da1A1 LEU 513 HA 0.28 -0.01 0.44 -0.75 4.35 4.30 3da1A1 LEU 513 HB2 0.23 0.13 0.23 -0.04 1.64 2.18 3da1A1 LEU 513 HB3 0.31 -0.06 0.03 -0.04 1.64 1.88 3da1A1 LEU 513 HG 0.29 0.04 0.15 -0.04 1.64 2.07 3da1A1 LEU 513 HD13 0.18 -0.02 0.02 -0.04 0.93 1.07 3da1A1 LEU 513 HD23 0.38 -0.01 -0.01 -0.04 0.89 1.20 3da1A1 ARG 514 H 0.19 0.50 -0.23 -0.55 8.46 8.37 3da1A1 ARG 514 HA 0.14 -0.03 0.36 -0.75 4.34 4.05 3da1A1 ARG 514 HB2 0.19 0.07 0.02 -0.04 1.90 2.14 3da1A1 ARG 514 HB3 0.28 0.11 0.01 -0.04 1.80 2.17 3da1A1 ARG 514 HG2 0.15 -0.06 0.01 -0.04 1.67 1.73 3da1A1 ARG 514 HG3 0.16 -0.04 -0.04 -0.04 1.67 1.70 3da1A1 ARG 514 HD2 0.40 0.03 -0.12 -0.04 3.22 3.49 3da1A1 ARG 514 HD3 0.33 0.02 -0.21 -0.04 3.22 3.32 3da1A1 TRP 515 H 0.17 0.39 -0.29 -0.55 7.97 7.70 3da1A1 TRP 515 HA -0.59 -0.01 0.33 -0.75 4.62 3.60 3da1A1 TRP 515 HB2 -0.81 -0.03 0.08 -0.04 3.23 2.43 3da1A1 TRP 515 HB3 -0.33 0.20 0.19 -0.04 3.23 3.25 3da1A1 TRP 515 HD1 -0.41 0.16 0.01 -0.04 7.22 6.93 3da1A1 TRP 515 HE1 -0.47 0.01 -0.09 -0.04 10.20 9.61 3da1A1 TRP 515 HE3 -1.01 0.03 -0.02 -0.04 7.59 6.55 3da1A1 TRP 515 HZ2 -0.36 -0.00 -0.06 -0.04 7.44 6.98 3da1A1 TRP 515 HZ3 -0.21 -0.05 -0.04 -0.04 7.13 6.79 3da1A1 TRP 515 HH2 -0.22 -0.02 -0.02 -0.04 7.19 6.90 3da1A1 ALA 517 HA -0.79 -0.16 0.31 -0.75 4.34 2.95 3da1A1 ALA 517 HB3 0.09 0.05 0.04 -0.04 1.41 1.56 3da1A1 GLU 518 H -0.43 0.51 -1.21 -0.55 8.60 6.92 3da1A1 GLU 518 HA -0.23 -0.01 0.63 -0.75 4.29 3.93 3da1A1 GLU 518 HB2 -0.14 0.19 0.16 -0.04 2.09 2.27 3da1A1 GLU 518 HB3 -0.44 -0.00 0.11 -0.04 1.99 1.63 3da1A1 GLU 518 HG2 -0.04 -0.04 0.05 -0.04 2.34 2.27 3da1A1 GLU 518 HG3 0.07 -0.03 0.02 -0.04 2.34 2.35 3da1A1 GLU 519 H -1.07 0.78 0.28 -0.55 8.60 8.04 3da1A1 GLU 519 HA -0.79 0.01 0.40 -0.75 4.29 3.15 3da1A1 GLU 519 HB2 -1.72 0.11 0.06 -0.04 2.09 0.51 3da1A1 GLU 519 HB3 -1.52 0.02 -0.14 -0.04 1.99 0.30 3da1A1 GLU 519 HG2 -1.66 -0.03 0.05 -0.04 2.34 0.66 3da1A1 GLU 519 HG3 -1.52 -0.03 -0.01 -0.04 2.34 0.75 3da1A1 PHE 520 H -0.75 0.12 -0.52 -0.55 8.34 6.64 3da1A1 PHE 520 HA -0.22 0.24 0.93 -0.75 4.62 4.81 3da1A1 PHE 520 HB2 -1.00 -0.00 -0.09 -0.04 3.15 2.01 3da1A1 PHE 520 HB3 0.06 -0.01 0.06 -0.04 3.06 3.12 3da1A1 PHE 520 HD2 -0.32 0.02 -0.10 -0.04 7.28 6.85 3da1A1 PHE 520 HE2 -0.10 -0.08 -0.24 -0.04 7.38 6.92 3da1A1 PHE 520 HZ -0.09 0.25 0.07 -0.04 7.32 7.51 3da1A1 SER 521 H -0.22 0.32 -0.20 -0.55 8.46 7.82 3da1A1 SER 521 HA -0.02 0.04 0.39 -0.75 4.49 4.15 3da1A1 SER 521 HB2 0.07 0.13 0.13 -0.04 3.95 4.25 3da1A1 SER 521 HB3 0.03 -0.10 0.16 -0.04 3.93 3.98 3da1A1 TRP 522 H 0.10 0.50 0.08 -0.55 7.97 8.11 3da1A1 TRP 522 HA 0.07 0.08 0.58 -0.75 4.62 4.60 3da1A1 TRP 522 HB2 0.08 0.06 0.14 -0.04 3.23 3.47 3da1A1 TRP 522 HB3 0.11 -0.11 0.01 -0.04 3.23 3.19 3da1A1 TRP 522 HD1 0.11 0.13 -0.22 -0.04 7.22 7.20 3da1A1 TRP 522 HE1 -0.14 0.07 -0.02 -0.04 10.20 10.06 3da1A1 TRP 522 HE3 0.13 -0.07 0.03 -0.04 7.59 7.64 3da1A1 TRP 522 HZ2 -0.37 0.08 -0.05 -0.04 7.44 7.05 3da1A1 TRP 522 HZ3 0.12 0.01 0.07 -0.04 7.13 7.28 3da1A1 TRP 522 HH2 -0.09 -0.09 -0.02 -0.04 7.19 6.95 3da1A1 THR 523 H 0.16 0.05 0.21 -0.55 8.28 8.16 3da1A1 THR 523 HA 0.10 0.23 0.60 -0.75 4.39 4.57 3da1A1 THR 523 HB 0.03 -0.11 0.25 -0.04 4.32 4.45 3da1A1 THR 523 HG23 0.05 0.07 0.08 -0.04 1.22 1.38 3da1A1 GLU 524 H 0.04 0.19 0.20 -0.55 8.60 8.48 3da1A1 GLU 524 HA 0.07 0.18 0.50 -0.75 4.29 4.30 3da1A1 GLU 524 HB2 0.03 -0.01 0.20 -0.04 2.09 2.27 3da1A1 GLU 524 HB3 0.02 0.03 -0.01 -0.04 1.99 1.99 3da1A1 GLU 524 HG2 0.03 0.02 0.04 -0.04 2.34 2.38 3da1A1 GLU 524 HG3 0.05 0.02 0.07 -0.04 2.34 2.44 3da1A1 GLU 525 H -0.01 0.09 -0.01 -0.55 8.60 8.12 3da1A1 GLU 525 HA -0.06 0.11 0.41 -0.75 4.29 4.00 3da1A1 GLU 525 HB2 -0.09 0.07 0.07 -0.04 2.09 2.10 3da1A1 GLU 525 HB3 -0.04 0.00 0.12 -0.04 1.99 2.03 3da1A1 GLU 525 HG2 -0.07 -0.23 0.05 -0.04 2.34 2.05 3da1A1 GLU 525 HG3 -0.13 0.11 -0.15 -0.04 2.34 2.12 3da1A1 GLU 526 H -0.08 -0.00 -0.34 -0.55 8.60 7.63 3da1A1 GLU 526 HA -0.49 0.11 0.52 -0.75 4.29 3.67 3da1A1 GLU 526 HB2 -0.06 -0.09 0.18 -0.04 2.09 2.09 3da1A1 GLU 526 HB3 -0.64 0.12 0.02 -0.04 1.99 1.45 3da1A1 GLU 526 HG2 -0.33 0.11 0.09 -0.04 2.34 2.16 3da1A1 GLU 526 HG3 -0.14 -0.11 0.08 -0.04 2.34 2.13 3da1A1 LYS 527 H 0.05 0.53 -0.14 -0.55 8.42 8.31 3da1A1 LYS 527 HA 0.23 0.10 0.42 -0.75 4.32 4.31 3da1A1 LYS 527 HB2 0.31 0.16 0.09 -0.04 1.87 2.39 3da1A1 LYS 527 HB3 0.15 -0.03 0.09 -0.04 1.79 1.97 3da1A1 LYS 527 HG2 0.27 -0.05 -0.07 -0.04 1.46 1.57 3da1A1 LYS 527 HG3 0.56 0.10 0.03 -0.04 1.46 2.11 3da1A1 LYS 527 HD2 0.21 0.03 -0.04 -0.04 1.69 1.85 3da1A1 LYS 527 HD3 0.16 -0.08 -0.05 -0.04 1.68 1.67 3da1A1 LYS 527 HE2 0.20 0.17 -0.06 -0.04 2.99 3.25 3da1A1 LYS 527 HE3 0.14 -0.05 -0.05 -0.04 2.99 2.99 3da1A1 THR 528 H -0.00 0.63 -0.13 -0.55 8.28 8.23 3da1A1 THR 528 HA 0.04 0.06 0.40 -0.75 4.39 4.13 3da1A1 THR 528 HB 0.02 0.01 0.10 -0.04 4.32 4.40 3da1A1 THR 528 HG23 -0.05 0.04 0.14 -0.04 1.22 1.31 3da1A1 ARG 529 H -0.16 0.54 -0.14 -0.55 8.46 8.15 3da1A1 ARG 529 HA -0.12 -0.00 0.48 -0.75 4.34 3.94 3da1A1 ARG 529 HB2 -0.24 0.01 0.19 -0.04 1.90 1.82 3da1A1 ARG 529 HB3 -0.49 0.06 0.29 -0.04 1.80 1.62 3da1A1 ARG 529 HG2 -0.60 0.01 -0.16 -0.04 1.67 0.89 3da1A1 ARG 529 HG3 -0.23 -0.08 0.01 -0.04 1.67 1.32 3da1A1 ARG 529 HD2 -0.27 0.00 -0.00 -0.04 3.22 2.90 3da1A1 ARG 529 HD3 -0.22 -0.03 0.02 -0.04 3.22 2.94 3da1A1 PHE 530 H -0.38 0.77 0.05 -0.55 8.34 8.23 3da1A1 PHE 530 HA -0.16 -0.05 0.47 -0.75 4.62 4.12 3da1A1 PHE 530 HB2 -0.69 0.25 0.19 -0.04 3.15 2.86 3da1A1 PHE 530 HB3 -0.26 -0.08 0.14 -0.04 3.06 2.82 3da1A1 PHE 530 HD2 -1.14 -0.05 0.05 -0.04 7.28 6.10 3da1A1 PHE 530 HE2 -0.58 -0.03 0.04 -0.04 7.38 6.78 3da1A1 PHE 530 HZ -0.41 0.02 0.06 -0.04 7.32 6.95 3da1A1 GLN 531 H 0.05 0.29 -0.77 -0.55 8.47 7.49 3da1A1 GLN 531 HA 0.15 0.07 0.73 -0.75 4.36 4.55 3da1A1 GLN 531 HB2 0.15 0.06 0.09 -0.04 2.15 2.41 3da1A1 GLN 531 HB3 0.08 0.16 0.18 -0.04 2.02 2.40 3da1A1 GLN 531 HG2 0.07 -0.03 -0.22 -0.04 2.40 2.18 3da1A1 GLN 531 HG3 0.10 -0.05 0.07 -0.04 2.39 2.46 3da1A1 GLN 531 HE21 0.08 -0.03 -0.02 -0.04 6.97 6.96 3da1A1 GLN 531 HE22 0.09 -0.01 -0.02 -0.04 7.69 7.70 3da1A1 ASN 532 H 0.02 0.47 0.10 -0.55 8.53 8.58 3da1A1 ASN 532 HA 0.05 0.04 0.59 -0.75 4.76 4.69 3da1A1 ASN 532 HB2 0.00 0.09 0.23 -0.04 2.88 3.16 3da1A1 ASN 532 HB3 0.04 -0.05 0.06 -0.04 2.79 2.80 3da1A1 ASN 532 HD21 0.01 -0.07 -0.03 -0.04 7.03 6.90 3da1A1 ASN 532 HD22 -0.01 -0.05 -0.03 -0.04 7.74 7.61 3da1A1 GLU 533 H 0.04 0.62 0.00 -0.55 8.60 8.71 3da1A1 GLU 533 HA 0.06 0.04 0.40 -0.75 4.29 4.04 3da1A1 GLU 533 HB2 0.12 0.06 0.13 -0.04 2.09 2.36 3da1A1 GLU 533 HB3 0.11 -0.04 -0.02 -0.04 1.99 2.01 3da1A1 GLU 533 HG2 0.02 -0.02 0.03 -0.04 2.34 2.34 3da1A1 GLU 533 HG3 -0.05 0.09 -0.00 -0.04 2.34 2.34 3da1A1 LEU 534 H 0.11 0.32 -0.27 -0.55 8.37 7.98 3da1A1 LEU 534 HA 0.08 0.02 0.42 -0.75 4.35 4.11 3da1A1 LEU 534 HB2 0.16 0.01 0.13 -0.04 1.64 1.90 3da1A1 LEU 534 HB3 0.10 0.12 0.11 -0.04 1.64 1.94 3da1A1 LEU 534 HG 0.10 -0.07 -0.07 -0.04 1.64 1.56 3da1A1 LEU 534 HD13 0.19 -0.01 -0.02 -0.04 0.93 1.06 3da1A1 LEU 534 HD23 -0.06 -0.00 -0.21 -0.04 0.89 0.57 3da1A1 GLU 535 H 0.05 0.51 -0.14 -0.55 8.60 8.47 3da1A1 GLU 535 HA 0.00 0.00 0.39 -0.75 4.29 3.93 3da1A1 GLU 535 HB2 0.04 0.33 0.25 -0.04 2.09 2.67 3da1A1 GLU 535 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 3da1A1 GLU 535 HG2 0.02 -0.04 0.01 -0.04 2.34 2.29 3da1A1 GLU 535 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.25 3da1A1 THR 536 H 0.03 0.68 -0.28 -0.55 8.28 8.17 3da1A1 THR 536 HA -0.13 -0.03 0.37 -0.75 4.39 3.84 3da1A1 THR 536 HB 0.09 0.15 0.17 -0.04 4.32 4.68 3da1A1 THR 536 HG23 0.28 -0.03 -0.14 -0.04 1.22 1.29 3da1A1 GLU 537 H 0.04 0.38 -0.10 -0.55 8.60 8.37 3da1A1 GLU 537 HA 0.06 0.06 0.46 -0.75 4.29 4.12 3da1A1 GLU 537 HB2 0.04 0.02 0.15 -0.04 2.09 2.26 3da1A1 GLU 537 HB3 0.07 0.01 0.04 -0.04 1.99 2.07 3da1A1 GLU 537 HG2 0.08 0.20 0.12 -0.04 2.34 2.71 3da1A1 GLU 537 HG3 0.09 -0.10 0.03 -0.04 2.34 2.31 3da1A1 LEU 538 H -0.02 0.45 -0.15 -0.55 8.37 8.10 3da1A1 LEU 538 HA -0.02 0.02 0.41 -0.75 4.35 4.01 3da1A1 LEU 538 HB2 -0.01 0.11 0.13 -0.04 1.64 1.83 3da1A1 LEU 538 HB3 0.09 -0.06 -0.04 -0.04 1.64 1.59 3da1A1 LEU 538 HG -0.09 0.01 0.01 -0.04 1.64 1.53 3da1A1 LEU 538 HD13 -0.01 -0.04 -0.10 -0.04 0.93 0.73 3da1A1 LEU 538 HD23 -0.31 -0.01 0.04 -0.04 0.89 0.56 3da1A1 LYS 539 H -0.19 0.32 -0.50 -0.55 8.42 7.50 3da1A1 LYS 539 HA -0.16 -0.01 0.46 -0.75 4.32 3.86 3da1A1 LYS 539 HB2 -0.98 0.25 0.18 -0.04 1.87 1.29 3da1A1 LYS 539 HB3 -1.12 -0.13 0.13 -0.04 1.79 0.63 3da1A1 LYS 539 HG2 -0.33 -0.11 0.02 -0.04 1.46 1.01 3da1A1 LYS 539 HG3 -0.27 0.05 -0.02 -0.04 1.46 1.18 3da1A1 LYS 539 HD2 -0.64 0.06 -0.12 -0.04 1.69 0.95 3da1A1 LYS 539 HD3 -0.83 -0.08 -0.02 -0.04 1.68 0.71 3da1A1 LYS 539 HE2 -0.07 -0.07 -0.03 -0.04 2.99 2.78 3da1A1 LYS 539 HE3 -0.11 0.03 -0.04 -0.04 2.99 2.82 3da1A1 ALA 541 HA 0.10 -0.02 0.34 -0.75 4.34 4.01 3da1A1 ALA 541 HB3 0.08 -0.01 0.11 -0.04 1.41 1.54 3da1A1 VAL 542 H 0.04 0.30 -0.60 -0.55 8.24 7.43 3da1A1 VAL 542 HA 0.06 0.17 0.93 -0.75 4.13 4.54 3da1A1 VAL 542 HB 0.05 -0.06 0.01 -0.04 2.12 2.08 3da1A1 VAL 542 HG13 0.07 -0.02 -0.21 -0.04 0.97 0.78 3da1A1 VAL 542 HG23 0.03 0.03 0.04 -0.04 0.95 1.01 3da1A1 ASP 543 H 0.04 0.77 0.38 -0.55 8.40 9.04 3da1A1 ASP 543 HA 0.06 0.19 1.00 -0.75 4.63 5.13 3da1A1 ASP 543 HB2 0.06 0.01 0.07 -0.04 2.71 2.81 3da1A1 ASP 543 HB3 0.08 0.20 0.26 -0.04 2.70 3.19 3da1A1 PRO 544 HA 0.09 0.21 0.44 -0.51 4.44 4.66 3da1A1 PRO 544 HB2 0.05 -0.17 -0.07 -0.04 2.28 2.05 3da1A1 PRO 544 HB3 0.05 0.16 -0.08 -0.04 2.02 2.11 3da1A1 PRO 544 HG2 0.05 -0.06 -0.06 -0.04 2.03 1.93 3da1A1 PRO 544 HG3 0.04 0.03 -0.03 -0.04 2.03 2.04 3da1A1 PRO 544 HD2 0.06 0.03 0.27 -0.04 3.68 4.00 3da1A1 PRO 544 HD3 0.05 0.42 0.13 -0.04 3.65 4.21 3da1A1 LEU 545 H 0.09 0.07 -0.33 -0.55 8.37 7.66 3da1A1 LEU 545 HA 0.05 0.20 0.81 -0.75 4.35 4.65 3da1A1 LEU 545 HB2 0.06 0.02 -0.02 -0.04 1.64 1.66 3da1A1 LEU 545 HB3 0.04 -0.02 0.09 -0.04 1.64 1.71 3da1A1 LEU 545 HG 0.03 -0.01 -0.01 -0.04 1.64 1.61 3da1A1 LEU 545 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 3da1A1 LEU 545 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.82 3da1A1 PHE 546 H 0.22 0.25 -0.31 -0.55 8.34 7.94 3da1A1 PHE 546 HA 0.02 -0.04 0.38 -0.75 4.62 4.23 3da1A1 PHE 546 HB2 0.03 -0.03 0.13 -0.04 3.15 3.24 3da1A1 PHE 546 HB3 0.04 0.18 0.13 -0.04 3.06 3.37 3da1A1 PHE 546 HD2 0.03 -0.01 -0.04 -0.04 7.28 7.21 3da1A1 PHE 546 HE2 0.03 -0.06 -0.07 -0.04 7.38 7.24 3da1A1 PHE 546 HZ 0.03 -0.07 -0.08 -0.04 7.32 7.16 3da1A1 GLN 547 H -0.31 0.09 0.24 -0.55 8.47 7.95 3da1A1 GLN 547 HA -0.22 0.06 0.68 -0.75 4.36 4.13 3da1A1 GLN 547 HB2 -0.18 -0.05 0.18 -0.04 2.15 2.05 3da1A1 GLN 547 HB3 -0.14 0.01 0.04 -0.04 2.02 1.89 3da1A1 GLN 547 HG2 -0.07 0.23 -0.06 -0.04 2.40 2.46 3da1A1 GLN 547 HG3 -0.07 -0.06 0.07 -0.04 2.39 2.30 3da1A1 GLN 547 HE21 -0.02 -0.07 -0.02 -0.04 6.97 6.82 3da1A1 GLN 547 HE22 -0.03 0.10 -0.09 -0.04 7.69 7.63 3da1A1 VAL 548 H -0.19 0.10 0.13 -0.55 8.24 7.73 3da1A1 VAL 548 HA -0.26 0.13 0.34 -0.75 4.13 3.59 3da1A1 VAL 548 HB -0.03 -0.03 -0.02 -0.04 2.12 2.00 3da1A1 VAL 548 HG13 0.06 -0.07 0.06 -0.04 0.97 0.98 3da1A1 VAL 548 HG23 -0.00 0.03 0.06 -0.04 0.95 1.00 3da1A1 GLU 549 H -0.02 0.14 0.04 -0.55 8.60 8.21 3da1A1 GLU 549 HA -0.01 0.03 0.18 -0.75 4.29 3.73 3da1A1 GLU 549 HB2 -0.03 -0.05 -0.25 -0.04 2.09 1.72 3da1A1 GLU 549 HB3 -0.04 0.22 0.05 -0.04 1.99 2.17 3da1A1 GLU 549 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 3da1A1 GLU 549 HG3 -0.02 -0.01 -0.02 -0.04 2.34 2.25