============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. HIS 20 0.900 73.325 43.237 85.488 -99.200 -91.000 TYR 23 0.840 79.579 49.084 90.481 -99.200 -91.000 HIS 24 0.900 71.171 43.399 89.572 -99.200 -91.000 TYR 35 0.840 66.873 54.851 76.026 -99.200 -91.000 PHE 39 1.000 69.479 48.232 69.534 -99.200 -91.000 PHE 42 1.000 71.196 47.128 59.804 -99.200 -91.000 TRP 52 1.040 93.575 41.965 71.464 -99.200 -91.000 TRP6 52 1.020 95.852 42.426 71.630 -99.200 -91.000 TYR 55 0.840 95.519 52.348 65.425 -99.200 -91.000 TRP 67 1.040 92.162 50.917 79.755 -99.200 -91.000 TRP6 67 1.020 91.800 53.104 79.029 -99.200 -91.000 PHE 72 1.000 96.101 38.095 73.728 -99.200 -91.000 TYR 74 0.840 86.540 39.225 78.979 -99.200 -91.000 HIS 78 0.900 85.771 34.493 78.306 -99.200 -91.000 TYR 95 0.840 102.722 34.472 58.058 -99.200 -91.000 PHE 98 1.000 105.825 46.048 59.553 -99.200 -91.000 TYR 106 0.840 101.272 49.092 72.614 -99.200 -91.000 TRP 107 1.040 100.934 45.625 69.385 -99.200 -91.000 TRP6 107 1.020 101.299 43.950 67.771 -99.200 -91.000 PHE 114 1.000 106.753 40.374 67.646 -99.200 -91.000 PHE 125 1.000 103.982 36.044 53.561 -99.200 -91.000 TYR 128 0.840 104.425 43.634 51.558 -99.200 -91.000 TYR 130 0.840 111.554 43.732 60.176 -99.200 -91.000 TRP 132 1.040 107.065 42.727 63.587 -99.200 -91.000 TRP6 132 1.020 105.390 44.306 64.133 -99.200 -91.000 PHE 133 1.000 103.664 33.082 62.927 -99.200 -91.000 TYR 144 0.840 82.464 40.315 72.671 -99.200 -91.000 TRP 147 1.040 78.480 35.074 74.505 -99.200 -91.000 TRP6 147 1.020 79.548 36.254 76.233 -99.200 -91.000 PHE 159 1.000 69.865 45.063 74.975 -99.200 -91.000 PHE 160 1.000 64.327 50.412 76.505 -99.200 -91.000 PHE 167 1.000 75.489 63.247 75.863 -99.200 -91.000 TRP 185 1.040 77.532 58.135 63.361 -99.200 -91.000 TRP6 185 1.020 77.760 55.815 63.579 -99.200 -91.000 TRP 209 1.040 92.712 28.878 49.857 -99.200 -91.000 TRP6 209 1.020 90.709 29.265 48.758 -99.200 -91.000 PHE 213 1.000 97.553 37.651 62.026 -99.200 -91.000 HIS 217 0.900 101.440 46.974 59.202 -99.200 -91.000 TYR 224 0.840 94.991 48.799 60.585 -99.200 -91.000 TYR 228 0.840 92.562 44.812 56.506 -99.200 -91.000 PHE 242 1.000 92.429 54.210 59.846 -99.200 -91.000 TRP 247 1.040 81.791 61.982 58.364 -99.200 -91.000 TRP6 247 1.020 80.922 60.770 60.196 -99.200 -91.000 HIS 256 0.900 85.132 45.087 44.318 -99.200 -91.000 TRP 260 1.040 89.860 40.995 43.315 -99.200 -91.000 TRP6 260 1.020 88.915 39.211 44.534 -99.200 -91.000 TYR 279 0.840 79.610 43.274 54.327 -99.200 -91.000 PHE 282 1.000 81.374 56.248 57.794 -99.200 -91.000 PHE 298 1.000 71.188 68.498 80.979 -99.200 -91.000 HIS 307 0.900 81.407 62.127 77.461 -99.200 -91.000 TYR 309 0.840 83.589 60.327 72.501 -99.200 -91.000 HIS 311 0.900 86.787 52.989 72.556 -99.200 -91.000 TYR 314 0.840 92.705 51.950 69.376 -99.200 -91.000 HIS 319 0.900 86.015 43.862 74.090 -99.200 -91.000 TRP 320 1.040 86.953 42.808 80.106 -99.200 -91.000 TRP6 320 1.020 84.628 42.514 80.172 -99.200 -91.000 PHE 330 1.000 77.515 52.703 87.908 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1daoB1 MET 1 HA 0.02 -0.04 0.25 -0.75 4.52 3.99 1daoB1 MET 1 HB2 0.01 0.06 0.03 -0.04 2.15 2.20 1daoB1 MET 1 HB3 0.06 -0.04 0.01 -0.04 2.03 2.01 1daoB1 MET 1 HG2 0.06 -0.04 -0.71 -0.04 2.63 1.91 1daoB1 MET 1 HG3 0.02 -0.07 -0.04 -0.04 2.56 2.43 1daoB1 MET 1 HE3 -0.00 0.01 -0.20 -0.04 2.10 1.86 1daoB1 ARG 2 H 0.01 0.12 0.16 -0.55 8.46 8.20 1daoB1 ARG 2 HA 0.01 0.36 1.13 -0.75 4.34 5.09 1daoB1 ARG 2 HB2 0.00 0.01 0.30 -0.04 1.90 2.17 1daoB1 ARG 2 HB3 -0.01 0.04 0.03 -0.04 1.80 1.82 1daoB1 ARG 2 HG2 0.01 0.04 -0.12 -0.04 1.67 1.56 1daoB1 ARG 2 HG3 0.01 -0.06 0.07 -0.04 1.67 1.65 1daoB1 ARG 2 HD2 0.00 0.19 0.02 -0.04 3.22 3.39 1daoB1 ARG 2 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 1daoB1 VAL 3 H -0.01 0.99 0.50 -0.55 8.24 9.17 1daoB1 VAL 3 HA -0.00 0.16 1.04 -0.75 4.13 4.57 1daoB1 VAL 3 HB -0.07 0.02 0.06 -0.04 2.12 2.09 1daoB1 VAL 3 HG13 -0.09 -0.03 -0.17 -0.04 0.97 0.64 1daoB1 VAL 3 HG23 0.06 0.03 -0.23 -0.04 0.95 0.77 1daoB1 VAL 4 H -0.06 0.60 0.34 -0.55 8.24 8.57 1daoB1 VAL 4 HA -0.19 0.30 1.15 -0.75 4.13 4.64 1daoB1 VAL 4 HB -0.09 -0.04 0.10 -0.04 2.12 2.04 1daoB1 VAL 4 HG13 -0.41 -0.03 -0.25 -0.04 0.97 0.24 1daoB1 VAL 4 HG23 -0.24 0.01 -0.24 -0.04 0.95 0.44 1daoB1 VAL 5 H -0.14 0.80 0.44 -0.55 8.24 8.80 1daoB1 VAL 5 HA -0.04 0.09 1.12 -0.75 4.13 4.55 1daoB1 VAL 5 HB -0.08 0.01 0.17 -0.04 2.12 2.17 1daoB1 VAL 5 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.87 1daoB1 VAL 5 HG23 -0.10 0.00 -0.08 -0.04 0.95 0.73 1daoB1 ILE 6 H 0.05 0.72 0.44 -0.55 8.25 8.91 1daoB1 ILE 6 HA 0.09 0.31 1.15 -0.75 4.18 4.97 1daoB1 ILE 6 HB 0.16 -0.15 0.16 -0.04 1.89 2.01 1daoB1 ILE 6 HG12 0.12 0.05 -0.16 -0.04 1.49 1.45 1daoB1 ILE 6 HG13 0.11 0.14 -0.01 -0.04 1.21 1.41 1daoB1 ILE 6 HG23 0.11 -0.02 -0.10 -0.04 0.93 0.88 1daoB1 ILE 6 HD13 0.26 -0.02 -0.08 -0.04 0.88 0.99 1daoB1 GLY 7 H 0.05 0.70 0.37 -0.55 8.43 9.00 1daoB1 GLY 7 HA2 0.02 -0.11 0.50 -0.51 4.01 3.91 1daoB1 GLY 7 HA3 0.09 0.29 0.72 -0.51 4.01 4.60 1daoB1 ALA 8 H -0.00 0.11 0.14 -0.55 8.40 8.10 1daoB1 ALA 8 HA 0.11 0.24 0.82 -0.75 4.34 4.75 1daoB1 ALA 8 HB3 0.11 0.07 0.01 -0.04 1.41 1.57 1daoB1 GLY 9 H 0.09 0.09 -0.02 -0.55 8.43 8.04 1daoB1 GLY 9 HA2 0.10 0.13 0.63 -0.51 4.01 4.35 1daoB1 GLY 9 HA3 0.10 -0.08 0.39 -0.51 4.01 3.92 1daoB1 VAL 10 H 0.05 0.05 0.11 -0.55 8.24 7.91 1daoB1 VAL 10 HA 0.01 0.20 0.26 -0.75 4.13 3.85 1daoB1 VAL 10 HB 0.03 0.03 0.04 -0.04 2.12 2.19 1daoB1 VAL 10 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 1daoB1 VAL 10 HG23 -0.05 0.05 -0.13 -0.04 0.95 0.78 1daoB1 ILE 11 H 0.04 -0.08 -0.24 -0.55 8.25 7.42 1daoB1 ILE 11 HA 0.02 0.15 0.32 -0.75 4.18 3.92 1daoB1 ILE 11 HB 0.07 -0.06 0.08 -0.04 1.89 1.94 1daoB1 ILE 11 HG12 -0.05 -0.18 0.03 -0.04 1.49 1.26 1daoB1 ILE 11 HG13 -0.05 -0.05 0.02 -0.04 1.21 1.09 1daoB1 ILE 11 HG23 0.03 0.07 -0.12 -0.04 0.93 0.87 1daoB1 ILE 11 HD13 -0.50 0.03 -0.06 -0.04 0.88 0.32 1daoB1 GLY 12 H 0.07 -0.11 -0.24 -0.55 8.43 7.60 1daoB1 GLY 12 HA2 0.03 0.06 0.24 -0.51 4.01 3.83 1daoB1 GLY 12 HA3 0.05 0.31 0.18 -0.51 4.01 4.05 1daoB1 LEU 13 H 0.06 0.34 -0.36 -0.55 8.37 7.86 1daoB1 LEU 13 HA 0.02 0.08 0.16 -0.75 4.35 3.86 1daoB1 LEU 13 HB2 0.02 -0.01 0.01 -0.04 1.64 1.63 1daoB1 LEU 13 HB3 0.05 0.03 -0.10 -0.04 1.64 1.58 1daoB1 LEU 13 HG 0.10 0.12 -0.14 -0.04 1.64 1.68 1daoB1 LEU 13 HD13 0.16 -0.01 -0.05 -0.04 0.93 0.99 1daoB1 LEU 13 HD23 0.16 -0.02 -0.14 -0.04 0.89 0.86 1daoB1 SER 14 H 0.09 0.50 -0.09 -0.55 8.46 8.41 1daoB1 SER 14 HA 0.29 0.04 0.29 -0.75 4.49 4.35 1daoB1 SER 14 HB2 0.36 -0.03 -0.08 -0.04 3.95 4.15 1daoB1 SER 14 HB3 0.53 -0.03 0.04 -0.04 3.93 4.44 1daoB1 THR 15 H 0.01 0.49 -0.34 -0.55 8.28 7.89 1daoB1 THR 15 HA -0.15 -0.03 0.23 -0.75 4.39 3.68 1daoB1 THR 15 HB -0.04 0.16 0.14 -0.04 4.32 4.54 1daoB1 THR 15 HG23 -0.10 -0.02 -0.14 -0.04 1.22 0.92 1daoB1 ALA 16 H -0.03 0.79 -0.02 -0.55 8.40 8.59 1daoB1 ALA 16 HA -0.10 -0.03 0.29 -0.75 4.34 3.75 1daoB1 ALA 16 HB3 -0.09 0.01 0.03 -0.04 1.41 1.32 1daoB1 LEU 17 H 0.01 0.80 -0.15 -0.55 8.37 8.49 1daoB1 LEU 17 HA -0.00 0.01 0.28 -0.75 4.35 3.89 1daoB1 LEU 17 HB2 0.09 -0.01 0.07 -0.04 1.64 1.74 1daoB1 LEU 17 HB3 0.20 0.10 0.19 -0.04 1.64 2.10 1daoB1 LEU 17 HG 0.24 -0.01 -0.34 -0.04 1.64 1.48 1daoB1 LEU 17 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 1daoB1 LEU 17 HD23 0.20 -0.02 -0.06 -0.04 0.89 0.98 1daoB1 CYS 18 H 0.01 0.82 -0.05 -0.55 8.50 8.73 1daoB1 CYS 18 HA 0.03 -0.04 0.31 -0.75 4.58 4.12 1daoB1 CYS 18 HB2 -0.30 0.23 0.08 -0.04 2.97 2.93 1daoB1 CYS 18 HB3 -0.23 0.13 0.07 -0.04 2.97 2.89 1daoB1 ILE 19 H -0.08 0.67 -0.22 -0.55 8.25 8.06 1daoB1 ILE 19 HA -0.02 -0.04 0.29 -0.75 4.18 3.66 1daoB1 ILE 19 HB -0.15 0.10 0.16 -0.04 1.89 1.96 1daoB1 ILE 19 HG12 -0.16 0.40 -0.01 -0.04 1.49 1.67 1daoB1 ILE 19 HG13 -0.27 -0.09 -0.12 -0.04 1.21 0.69 1daoB1 ILE 19 HG23 -0.58 -0.02 -0.27 -0.04 0.93 0.02 1daoB1 ILE 19 HD13 -0.32 -0.05 -0.16 -0.04 0.88 0.32 1daoB1 HIS 20 H 0.05 0.64 -0.00 -0.55 8.41 8.55 1daoB1 HIS 20 HA -0.01 0.01 0.31 -0.75 4.63 4.19 1daoB1 HIS 20 HB2 -0.09 -0.02 0.09 -0.04 3.26 3.20 1daoB1 HIS 20 HB3 -0.03 0.07 0.15 -0.04 3.20 3.35 1daoB1 HIS 20 HD2 -0.22 -0.03 -0.01 -0.04 6.97 6.67 1daoB1 HIS 20 HE1 0.11 -0.03 0.02 -0.04 7.75 7.81 1daoB1 GLU 21 H 0.16 1.12 -0.06 -0.55 8.60 9.28 1daoB1 GLU 21 HA 0.22 -0.02 0.39 -0.75 4.29 4.13 1daoB1 GLU 21 HB2 0.17 0.21 -0.00 -0.04 2.09 2.42 1daoB1 GLU 21 HB3 0.12 0.03 0.02 -0.04 1.99 2.13 1daoB1 GLU 21 HG2 0.15 -0.01 -0.02 -0.04 2.34 2.42 1daoB1 GLU 21 HG3 0.17 -0.02 0.00 -0.04 2.34 2.45 1daoB1 ARG 22 H -0.01 0.46 -0.43 -0.55 8.46 7.92 1daoB1 ARG 22 HA -0.10 0.08 0.62 -0.75 4.34 4.19 1daoB1 ARG 22 HB2 -0.13 -0.05 0.05 -0.04 1.90 1.72 1daoB1 ARG 22 HB3 -0.30 0.10 0.08 -0.04 1.80 1.64 1daoB1 ARG 22 HG2 -0.79 0.00 -0.07 -0.04 1.67 0.77 1daoB1 ARG 22 HG3 -0.23 -0.05 0.05 -0.04 1.67 1.41 1daoB1 ARG 22 HD2 -0.13 -0.04 -0.05 -0.04 3.22 2.97 1daoB1 ARG 22 HD3 -0.23 -0.00 -0.11 -0.04 3.22 2.84 1daoB1 TYR 23 H 0.02 0.40 -0.01 -0.55 8.29 8.15 1daoB1 TYR 23 HA 0.05 0.23 1.21 -0.75 4.56 5.31 1daoB1 TYR 23 HB2 0.05 0.10 -0.13 -0.04 3.06 3.04 1daoB1 TYR 23 HB3 0.15 -0.07 0.02 -0.04 2.98 3.04 1daoB1 TYR 23 HD2 0.06 0.02 -0.03 -0.04 7.15 7.15 1daoB1 TYR 23 HE2 0.15 -0.02 -0.05 -0.04 6.85 6.89 1daoB1 HIS 24 H 0.01 0.58 0.09 -0.55 8.41 8.54 1daoB1 HIS 24 HA -0.17 0.06 0.50 -0.75 4.63 4.26 1daoB1 HIS 24 HB2 -0.93 0.07 0.19 -0.04 3.26 2.55 1daoB1 HIS 24 HB3 -0.19 -0.12 0.12 -0.04 3.20 2.96 1daoB1 HIS 24 HD2 0.06 -0.07 0.02 -0.04 6.97 6.94 1daoB1 HIS 24 HE1 0.00 0.15 0.11 -0.04 7.75 7.96 1daoB1 SER 25 H -0.03 0.09 -0.22 -0.55 8.46 7.75 1daoB1 SER 25 HA -0.14 0.55 1.16 -0.75 4.49 5.30 1daoB1 SER 25 HB2 -0.25 -0.01 -0.01 -0.04 3.95 3.64 1daoB1 SER 25 HB3 -0.08 -0.06 0.09 -0.04 3.93 3.84 1daoB1 VAL 26 H 0.08 0.37 -0.55 -0.55 8.24 7.60 1daoB1 VAL 26 HA 0.04 0.08 0.72 -0.75 4.13 4.21 1daoB1 VAL 26 HB 0.05 0.07 0.04 -0.04 2.12 2.24 1daoB1 VAL 26 HG13 0.45 0.07 -0.00 -0.04 0.97 1.45 1daoB1 VAL 26 HG23 0.08 -0.03 0.04 -0.04 0.95 1.00 1daoB1 LEU 27 H 0.12 0.36 0.06 -0.55 8.37 8.36 1daoB1 LEU 27 HA 0.05 0.01 0.65 -0.75 4.35 4.31 1daoB1 LEU 27 HB2 0.12 0.16 0.06 -0.04 1.64 1.94 1daoB1 LEU 27 HB3 0.05 -0.06 0.04 -0.04 1.64 1.63 1daoB1 LEU 27 HG 0.17 -0.05 -0.14 -0.04 1.64 1.57 1daoB1 LEU 27 HD13 -0.04 0.00 -0.04 -0.04 0.93 0.81 1daoB1 LEU 27 HD23 0.02 0.03 -0.07 -0.04 0.89 0.82 1daoB1 GLN 28 H 0.03 0.03 0.07 -0.55 8.47 8.06 1daoB1 GLN 28 HA 0.00 0.23 0.70 -0.75 4.36 4.54 1daoB1 GLN 28 HB2 0.02 -0.04 0.19 -0.04 2.15 2.28 1daoB1 GLN 28 HB3 0.01 -0.01 0.03 -0.04 2.02 2.02 1daoB1 GLN 28 HG2 0.01 -0.03 -0.04 -0.04 2.40 2.30 1daoB1 GLN 28 HG3 0.00 -0.05 0.01 -0.04 2.39 2.31 1daoB1 GLN 28 HE21 -0.03 0.01 -0.13 -0.04 6.97 6.78 1daoB1 GLN 28 HE22 -0.01 0.01 -0.25 -0.04 7.69 7.40 1daoB1 PRO 29 HA 0.08 0.02 0.36 -0.51 4.44 4.39 1daoB1 PRO 29 HB2 0.04 0.11 0.10 -0.04 2.28 2.49 1daoB1 PRO 29 HB3 0.04 -0.02 0.06 -0.04 2.02 2.06 1daoB1 PRO 29 HG2 0.03 0.06 0.10 -0.04 2.03 2.17 1daoB1 PRO 29 HG3 0.03 -0.01 0.11 -0.04 2.03 2.12 1daoB1 PRO 29 HD2 0.04 0.07 0.11 -0.04 3.68 3.85 1daoB1 PRO 29 HD3 0.03 0.03 0.24 -0.04 3.65 3.90 1daoB1 LEU 30 H 0.06 0.03 -0.12 -0.55 8.37 7.80 1daoB1 LEU 30 HA 0.05 0.03 0.40 -0.75 4.35 4.08 1daoB1 LEU 30 HB2 0.12 -0.01 -0.11 -0.04 1.64 1.61 1daoB1 LEU 30 HB3 0.11 0.17 0.00 -0.04 1.64 1.89 1daoB1 LEU 30 HG -0.06 -0.07 -0.22 -0.04 1.64 1.25 1daoB1 LEU 30 HD13 0.07 -0.00 -0.12 -0.04 0.93 0.84 1daoB1 LEU 30 HD23 0.04 -0.01 -0.21 -0.04 0.89 0.67 1daoB1 ASP 31 H 0.02 0.55 0.15 -0.55 8.40 8.58 1daoB1 ASP 31 HA -0.00 0.21 1.12 -0.75 4.63 5.20 1daoB1 ASP 31 HB2 0.03 0.03 -0.05 -0.04 2.71 2.67 1daoB1 ASP 31 HB3 0.02 -0.01 -0.01 -0.04 2.70 2.65 1daoB1 VAL 32 H -0.02 0.29 0.22 -0.55 8.24 8.18 1daoB1 VAL 32 HA -0.05 0.34 1.33 -0.75 4.13 4.99 1daoB1 VAL 32 HB -0.04 0.04 0.06 -0.04 2.12 2.14 1daoB1 VAL 32 HG13 -0.12 -0.04 -0.16 -0.04 0.97 0.61 1daoB1 VAL 32 HG23 -0.07 0.00 -0.22 -0.04 0.95 0.62 1daoB1 LYS 33 H -0.10 0.42 0.37 -0.55 8.42 8.55 1daoB1 LYS 33 HA 0.02 0.32 1.10 -0.75 4.32 5.00 1daoB1 LYS 33 HB2 -0.16 -0.06 -0.01 -0.04 1.87 1.59 1daoB1 LYS 33 HB3 0.62 -0.03 -0.04 -0.04 1.79 2.29 1daoB1 LYS 33 HG2 0.42 0.01 -0.07 -0.04 1.46 1.77 1daoB1 LYS 33 HG3 0.08 0.01 -0.43 -0.04 1.46 1.07 1daoB1 LYS 33 HD2 -0.10 -0.01 -0.12 -0.04 1.69 1.42 1daoB1 LYS 33 HD3 -0.10 -0.05 -0.11 -0.04 1.68 1.37 1daoB1 LYS 33 HE2 0.14 -0.01 -0.08 -0.04 2.99 3.00 1daoB1 LYS 33 HE3 0.04 0.03 -0.13 -0.04 2.99 2.90 1daoB1 VAL 34 H 0.06 0.71 0.43 -0.55 8.24 8.89 1daoB1 VAL 34 HA -0.07 0.27 1.21 -0.75 4.13 4.79 1daoB1 VAL 34 HB -0.33 -0.05 0.09 -0.04 2.12 1.79 1daoB1 VAL 34 HG13 0.14 -0.02 -0.29 -0.04 0.97 0.76 1daoB1 VAL 34 HG23 -0.36 -0.00 -0.25 -0.04 0.95 0.29 1daoB1 TYR 35 H 0.09 0.63 0.39 -0.55 8.29 8.85 1daoB1 TYR 35 HA 0.28 0.37 1.00 -0.75 4.56 5.45 1daoB1 TYR 35 HB2 0.05 -0.06 0.10 -0.04 3.06 3.10 1daoB1 TYR 35 HB3 0.04 0.00 -0.04 -0.04 2.98 2.94 1daoB1 TYR 35 HD2 0.18 0.02 -0.20 -0.04 7.15 7.11 1daoB1 TYR 35 HE2 -0.68 0.02 -0.14 -0.04 6.85 6.01 1daoB1 ALA 36 H 0.14 0.50 0.24 -0.55 8.40 8.73 1daoB1 ALA 36 HA -0.08 -0.02 0.60 -0.75 4.34 4.09 1daoB1 ALA 36 HB3 -0.55 -0.00 -0.02 -0.04 1.41 0.79 1daoB1 ASP 37 H -0.16 0.10 0.21 -0.55 8.40 8.00 1daoB1 ASP 37 HA -0.11 0.05 0.39 -0.75 4.63 4.22 1daoB1 ASP 37 HB2 -0.16 0.06 0.08 -0.04 2.71 2.64 1daoB1 ASP 37 HB3 -0.13 -0.03 0.05 -0.04 2.70 2.54 1daoB1 ARG 38 H -0.29 0.04 -0.10 -0.55 8.46 7.56 1daoB1 ARG 38 HA -0.09 0.33 0.97 -0.75 4.34 4.80 1daoB1 ARG 38 HB2 -0.04 -0.17 -0.18 -0.04 1.90 1.47 1daoB1 ARG 38 HB3 0.06 0.07 -0.16 -0.04 1.80 1.74 1daoB1 ARG 38 HG2 -0.18 0.18 -0.21 -0.04 1.67 1.42 1daoB1 ARG 38 HG3 -0.28 -0.15 -0.23 -0.04 1.67 0.97 1daoB1 ARG 38 HD2 -0.13 -0.15 -0.06 -0.04 3.22 2.84 1daoB1 ARG 38 HD3 0.03 0.21 -0.04 -0.04 3.22 3.38 1daoB1 PHE 39 H 0.23 0.34 0.10 -0.55 8.34 8.46 1daoB1 PHE 39 HA 0.11 0.11 0.67 -0.75 4.62 4.76 1daoB1 PHE 39 HB2 0.07 0.05 -0.03 -0.04 3.15 3.20 1daoB1 PHE 39 HB3 0.05 0.10 0.03 -0.04 3.06 3.20 1daoB1 PHE 39 HD2 0.08 0.00 -0.12 -0.04 7.28 7.20 1daoB1 PHE 39 HE2 0.25 0.01 -0.22 -0.04 7.38 7.37 1daoB1 PHE 39 HZ 0.24 0.01 -0.24 -0.04 7.32 7.29 1daoB1 THR 40 H 0.24 0.22 0.11 -0.55 8.28 8.31 1daoB1 THR 40 HA 0.12 -0.20 0.41 -0.75 4.39 3.97 1daoB1 THR 40 HB 0.09 -0.04 0.10 -0.04 4.32 4.42 1daoB1 THR 40 HG23 0.05 0.05 -0.10 -0.04 1.22 1.18 1daoB1 PRO 41 HA -0.06 -0.06 0.36 -0.51 4.44 4.17 1daoB1 PRO 41 HB2 -0.33 0.05 0.17 -0.04 2.28 2.13 1daoB1 PRO 41 HB3 -0.16 0.03 0.13 -0.04 2.02 1.98 1daoB1 PRO 41 HG2 -1.26 0.05 -0.13 -0.04 2.03 0.64 1daoB1 PRO 41 HG3 -0.30 0.06 0.07 -0.04 2.03 1.81 1daoB1 PRO 41 HD2 0.20 0.13 -0.05 -0.04 3.68 3.92 1daoB1 PRO 41 HD3 0.01 0.12 0.40 -0.04 3.65 4.13 1daoB1 PHE 42 H 0.33 0.93 0.33 -0.55 8.34 9.38 1daoB1 PHE 42 HA 0.05 0.58 1.94 -0.75 4.62 6.45 1daoB1 PHE 42 HB2 0.04 -0.06 0.07 -0.04 3.15 3.16 1daoB1 PHE 42 HB3 0.04 -0.03 0.16 -0.04 3.06 3.20 1daoB1 PHE 42 HD2 0.06 0.10 -0.04 -0.04 7.28 7.36 1daoB1 PHE 42 HE2 0.04 0.02 -0.02 -0.04 7.38 7.37 1daoB1 PHE 42 HZ 0.03 0.01 -0.02 -0.04 7.32 7.31 1daoB1 THR 43 H 0.14 -0.01 -0.36 -0.55 8.28 7.51 1daoB1 THR 43 HA 0.22 0.18 0.46 -0.75 4.39 4.49 1daoB1 THR 43 HB 0.14 -0.21 0.10 -0.04 4.32 4.32 1daoB1 THR 43 HG23 0.13 0.09 -0.25 -0.04 1.22 1.15 1daoB1 THR 44 H 0.24 0.10 0.17 -0.55 8.28 8.24 1daoB1 THR 44 HA 0.09 0.22 0.37 -0.75 4.39 4.32 1daoB1 THR 44 HB 0.05 -0.15 0.10 -0.04 4.32 4.27 1daoB1 THR 44 HG23 -0.06 0.03 -0.11 -0.04 1.22 1.04 1daoB1 THR 45 H 0.08 -0.05 -0.06 -0.55 8.28 7.71 1daoB1 THR 45 HA 0.00 0.07 0.34 -0.75 4.39 4.05 1daoB1 THR 45 HB 0.06 -0.00 0.07 -0.04 4.32 4.41 1daoB1 THR 45 HG23 0.03 0.06 -0.16 -0.04 1.22 1.12 1daoB1 ASP 46 H 0.03 0.01 -0.60 -0.55 8.40 7.30 1daoB1 ASP 46 HA -0.03 -0.15 0.18 -0.75 4.63 3.88 1daoB1 ASP 46 HB2 -0.03 0.36 -0.15 -0.04 2.71 2.85 1daoB1 ASP 46 HB3 -0.11 0.07 0.01 -0.04 2.70 2.63 1daoB1 VAL 47 H -0.04 0.59 -0.44 -0.55 8.24 7.81 1daoB1 VAL 47 HA -0.16 0.16 0.75 -0.75 4.13 4.13 1daoB1 VAL 47 HB -0.06 -0.01 -0.07 -0.04 2.12 1.94 1daoB1 VAL 47 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.67 1daoB1 VAL 47 HG23 -0.04 0.03 -0.13 -0.04 0.95 0.78 1daoB1 ALA 48 H -0.06 0.35 -0.03 -0.55 8.40 8.12 1daoB1 ALA 48 HA -0.09 0.03 0.43 -0.75 4.34 3.96 1daoB1 ALA 48 HB3 -0.08 -0.05 0.10 -0.04 1.41 1.34 1daoB1 ALA 49 H -0.12 0.10 0.15 -0.55 8.40 7.98 1daoB1 ALA 49 HA -0.04 0.14 0.31 -0.75 4.34 3.99 1daoB1 ALA 49 HB3 -0.19 0.01 0.06 -0.04 1.41 1.24 1daoB1 GLY 50 H -0.11 -0.11 -0.38 -0.55 8.43 7.28 1daoB1 GLY 50 HA2 -0.08 0.04 0.27 -0.51 4.01 3.74 1daoB1 GLY 50 HA3 -0.07 0.14 0.48 -0.51 4.01 4.04 1daoB1 LEU 51 H -0.15 -0.02 -0.11 -0.55 8.37 7.54 1daoB1 LEU 51 HA -0.06 0.38 1.13 -0.75 4.35 5.04 1daoB1 LEU 51 HB2 -0.20 0.10 -0.21 -0.04 1.64 1.29 1daoB1 LEU 51 HB3 -0.27 -0.10 -0.11 -0.04 1.64 1.11 1daoB1 LEU 51 HG -0.30 -0.01 -0.59 -0.04 1.64 0.70 1daoB1 LEU 51 HD13 -0.11 -0.05 0.03 -0.04 0.93 0.77 1daoB1 LEU 51 HD23 -0.80 0.00 -0.19 -0.04 0.89 -0.14 1daoB1 TRP 52 H 0.14 0.58 0.23 -0.55 7.97 8.37 1daoB1 TRP 52 HA -0.09 -0.04 0.65 -0.75 4.62 4.39 1daoB1 TRP 52 HB2 -0.01 0.04 0.05 -0.04 3.23 3.27 1daoB1 TRP 52 HB3 0.03 -0.08 0.24 -0.04 3.23 3.39 1daoB1 TRP 52 HD1 0.09 -0.03 -0.11 -0.04 7.22 7.14 1daoB1 TRP 52 HE1 0.17 0.16 0.11 -0.04 10.20 10.60 1daoB1 TRP 52 HE3 -0.26 0.01 -0.36 -0.04 7.59 6.93 1daoB1 TRP 52 HZ2 0.03 0.07 -0.18 -0.04 7.44 7.31 1daoB1 TRP 52 HZ3 -0.58 0.00 -0.10 -0.04 7.13 6.41 1daoB1 TRP 52 HH2 -0.26 -0.05 -0.09 -0.04 7.19 6.75 1daoB1 GLN 53 H -0.68 0.11 -0.02 -0.55 8.47 7.33 1daoB1 GLN 53 HA -0.94 0.09 0.35 -0.75 4.36 3.10 1daoB1 GLN 53 HB2 -0.35 0.20 -0.02 -0.04 2.15 1.93 1daoB1 GLN 53 HB3 -0.33 -0.08 -0.19 -0.04 2.02 1.37 1daoB1 GLN 53 HG2 -0.11 -0.07 -0.21 -0.04 2.40 1.97 1daoB1 GLN 53 HG3 -0.93 0.12 -0.11 -0.04 2.39 1.44 1daoB1 GLN 53 HE21 0.07 -0.00 -0.17 -0.04 6.97 6.83 1daoB1 GLN 53 HE22 -0.27 0.08 -0.05 -0.04 7.69 7.41 1daoB1 PRO 54 HA -0.47 -0.03 0.52 -0.51 4.44 3.96 1daoB1 PRO 54 HB2 -0.20 0.22 -0.06 -0.04 2.28 2.20 1daoB1 PRO 54 HB3 -0.43 -0.06 0.05 -0.04 2.02 1.54 1daoB1 PRO 54 HG2 -1.73 0.04 -0.00 -0.04 2.03 0.29 1daoB1 PRO 54 HG3 -0.78 0.02 -0.00 -0.04 2.03 1.23 1daoB1 PRO 54 HD2 -1.76 0.16 0.10 -0.04 3.68 2.14 1daoB1 PRO 54 HD3 -2.53 0.10 -0.00 -0.04 3.65 1.18 1daoB1 TYR 55 H -0.13 -0.01 0.06 -0.55 8.29 7.66 1daoB1 TYR 55 HA 0.22 0.08 0.31 -0.75 4.56 4.41 1daoB1 TYR 55 HB2 0.19 0.10 -0.02 -0.04 3.06 3.29 1daoB1 TYR 55 HB3 0.15 -0.11 0.10 -0.04 2.98 3.07 1daoB1 TYR 55 HD2 0.17 0.07 -0.03 -0.04 7.15 7.31 1daoB1 TYR 55 HE2 0.44 0.05 -0.04 -0.04 6.85 7.27 1daoB1 THR 56 H 0.39 0.05 0.10 -0.55 8.28 8.27 1daoB1 THR 56 HA 0.51 0.08 0.49 -0.75 4.39 4.72 1daoB1 THR 56 HB 0.22 0.05 -0.06 -0.04 4.32 4.49 1daoB1 THR 56 HG23 0.47 0.02 -0.03 -0.04 1.22 1.64 1daoB1 SER 57 H 0.21 -0.06 -0.04 -0.55 8.46 8.02 1daoB1 SER 57 HA 0.10 0.00 0.35 -0.75 4.49 4.18 1daoB1 SER 57 HB2 0.15 -0.02 -0.08 -0.04 3.95 3.97 1daoB1 SER 57 HB3 0.06 0.08 0.04 -0.04 3.93 4.07 1daoB1 GLU 58 H 0.04 0.04 0.17 -0.55 8.60 8.30 1daoB1 GLU 58 HA -0.14 0.04 0.44 -0.75 4.29 3.87 1daoB1 GLU 58 HB2 -0.03 -0.03 0.17 -0.04 2.09 2.16 1daoB1 GLU 58 HB3 -0.09 0.04 0.05 -0.04 1.99 1.96 1daoB1 GLU 58 HG2 -0.18 0.03 0.07 -0.04 2.34 2.23 1daoB1 GLU 58 HG3 -0.29 -0.03 0.13 -0.04 2.34 2.11 1daoB1 PRO 59 HA -0.03 0.08 0.62 -0.51 4.44 4.60 1daoB1 PRO 59 HB2 -0.16 0.10 0.09 -0.04 2.28 2.27 1daoB1 PRO 59 HB3 -0.20 -0.03 0.10 -0.04 2.02 1.85 1daoB1 PRO 59 HG2 -0.29 0.11 0.14 -0.04 2.03 1.95 1daoB1 PRO 59 HG3 -0.54 -0.09 0.15 -0.04 2.03 1.51 1daoB1 PRO 59 HD2 -0.45 0.09 0.22 -0.04 3.68 3.50 1daoB1 PRO 59 HD3 -1.33 0.12 0.23 -0.04 3.65 2.63 1daoB1 SER 60 H -0.00 0.07 0.19 -0.55 8.46 8.18 1daoB1 SER 60 HA -0.04 0.14 0.55 -0.75 4.49 4.39 1daoB1 SER 60 HB2 0.02 0.04 0.25 -0.04 3.95 4.22 1daoB1 SER 60 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.89 1daoB1 ASN 61 H -0.05 -0.02 0.09 -0.55 8.53 8.00 1daoB1 ASN 61 HA -0.09 0.19 0.47 -0.75 4.76 4.57 1daoB1 ASN 61 HB2 -0.04 -0.02 0.13 -0.04 2.88 2.91 1daoB1 ASN 61 HB3 -0.23 -0.21 -0.00 -0.04 2.79 2.31 1daoB1 ASN 61 HD21 0.02 0.08 0.02 -0.04 7.03 7.11 1daoB1 ASN 61 HD22 0.05 -0.04 0.00 -0.04 7.74 7.71 1daoB1 PRO 62 HA -0.18 0.22 0.60 -0.51 4.44 4.57 1daoB1 PRO 62 HB2 -0.16 -0.05 0.10 -0.04 2.28 2.12 1daoB1 PRO 62 HB3 -0.13 0.08 0.07 -0.04 2.02 1.99 1daoB1 PRO 62 HG2 -0.10 0.06 0.09 -0.04 2.03 2.04 1daoB1 PRO 62 HG3 -0.11 0.17 0.02 -0.04 2.03 2.07 1daoB1 PRO 62 HD2 -0.13 0.04 0.26 -0.04 3.68 3.80 1daoB1 PRO 62 HD3 -0.10 0.37 0.23 -0.04 3.65 4.11 1daoB1 GLN 63 H -0.30 0.23 0.05 -0.55 8.47 7.90 1daoB1 GLN 63 HA -0.46 0.06 0.30 -0.75 4.36 3.51 1daoB1 GLN 63 HB2 -1.58 0.03 -0.05 -0.04 2.15 0.50 1daoB1 GLN 63 HB3 -0.49 0.09 0.09 -0.04 2.02 1.68 1daoB1 GLN 63 HG2 -0.34 -0.11 0.14 -0.04 2.40 2.05 1daoB1 GLN 63 HG3 -0.67 -0.02 -0.10 -0.04 2.39 1.55 1daoB1 GLN 63 HE21 -0.06 0.08 0.04 -0.04 6.97 6.98 1daoB1 GLN 63 HE22 -0.14 -0.04 0.10 -0.04 7.69 7.58 1daoB1 GLU 64 H -0.36 0.09 -0.96 -0.55 8.60 6.83 1daoB1 GLU 64 HA -0.01 0.03 0.34 -0.75 4.29 3.89 1daoB1 GLU 64 HB2 -0.14 0.21 0.03 -0.04 2.09 2.14 1daoB1 GLU 64 HB3 -0.07 0.03 -0.01 -0.04 1.99 1.90 1daoB1 GLU 64 HG2 0.21 0.01 0.01 -0.04 2.34 2.52 1daoB1 GLU 64 HG3 -0.07 -0.07 -0.00 -0.04 2.34 2.15 1daoB1 ALA 65 H -0.16 0.33 -0.10 -0.55 8.40 7.92 1daoB1 ALA 65 HA 0.33 0.00 0.24 -0.75 4.34 4.16 1daoB1 ALA 65 HB3 -0.04 0.02 0.04 -0.04 1.41 1.40 1daoB1 ASN 66 H -0.16 0.15 -0.37 -0.55 8.53 7.60 1daoB1 ASN 66 HA 0.08 0.06 0.49 -0.75 4.76 4.64 1daoB1 ASN 66 HB2 -0.20 0.04 0.12 -0.04 2.88 2.80 1daoB1 ASN 66 HB3 0.04 0.00 0.02 -0.04 2.79 2.81 1daoB1 ASN 66 HD21 -0.04 0.02 -0.03 -0.04 7.03 6.94 1daoB1 ASN 66 HD22 -0.07 -0.00 -0.01 -0.04 7.74 7.62 1daoB1 TRP 67 H -0.15 0.66 0.01 -0.55 7.97 7.94 1daoB1 TRP 67 HA 0.09 -0.06 0.33 -0.75 4.62 4.23 1daoB1 TRP 67 HB2 0.07 0.19 0.22 -0.04 3.23 3.67 1daoB1 TRP 67 HB3 0.09 -0.09 0.07 -0.04 3.23 3.26 1daoB1 TRP 67 HD1 0.04 -0.02 -0.08 -0.04 7.22 7.11 1daoB1 TRP 67 HE1 0.01 0.02 -0.06 -0.04 10.20 10.14 1daoB1 TRP 67 HE3 0.08 -0.03 -0.08 -0.04 7.59 7.51 1daoB1 TRP 67 HZ2 0.01 0.05 -0.04 -0.04 7.44 7.42 1daoB1 TRP 67 HZ3 0.04 -0.05 -0.11 -0.04 7.13 6.97 1daoB1 TRP 67 HH2 0.01 0.08 -0.06 -0.04 7.19 7.18 1daoB1 ASN 68 H 0.29 0.54 -0.28 -0.55 8.53 8.53 1daoB1 ASN 68 HA 0.35 0.07 0.41 -0.75 4.76 4.83 1daoB1 ASN 68 HB2 0.26 0.13 0.11 -0.04 2.88 3.34 1daoB1 ASN 68 HB3 0.31 -0.00 -0.04 -0.04 2.79 3.02 1daoB1 ASN 68 HD21 -0.23 -0.09 -0.10 -0.04 7.03 6.57 1daoB1 ASN 68 HD22 0.14 0.03 -0.10 -0.04 7.74 7.77 1daoB1 GLN 69 H 0.29 0.73 0.07 -0.55 8.47 9.01 1daoB1 GLN 69 HA 0.27 0.00 0.38 -0.75 4.36 4.26 1daoB1 GLN 69 HB2 0.18 0.00 0.15 -0.04 2.15 2.44 1daoB1 GLN 69 HB3 0.17 0.01 0.19 -0.04 2.02 2.34 1daoB1 GLN 69 HG2 0.13 -0.02 -0.14 -0.04 2.40 2.33 1daoB1 GLN 69 HG3 0.11 -0.00 0.08 -0.04 2.39 2.53 1daoB1 GLN 69 HE21 0.04 -0.00 -0.05 -0.04 6.97 6.91 1daoB1 GLN 69 HE22 0.04 0.06 -0.01 -0.04 7.69 7.74 1daoB1 GLN 70 H 0.26 0.86 0.01 -0.55 8.47 9.05 1daoB1 GLN 70 HA 0.22 0.00 0.33 -0.75 4.36 4.15 1daoB1 GLN 70 HB2 0.30 -0.03 0.03 -0.04 2.15 2.41 1daoB1 GLN 70 HB3 0.25 -0.02 0.02 -0.04 2.02 2.23 1daoB1 GLN 70 HG2 0.19 -0.05 0.01 -0.04 2.40 2.51 1daoB1 GLN 70 HG3 0.29 0.34 -0.28 -0.04 2.39 2.70 1daoB1 GLN 70 HE21 0.17 -0.00 -0.05 -0.04 6.97 7.04 1daoB1 GLN 70 HE22 0.14 0.00 -0.05 -0.04 7.69 7.73 1daoB1 THR 71 H 0.37 0.77 -0.13 -0.55 8.28 8.73 1daoB1 THR 71 HA 0.33 -0.11 0.33 -0.75 4.39 4.18 1daoB1 THR 71 HB 0.53 0.33 0.33 -0.04 4.32 5.48 1daoB1 THR 71 HG23 0.39 -0.03 -0.21 -0.04 1.22 1.33 1daoB1 PHE 72 H 0.46 0.75 0.03 -0.55 8.34 9.02 1daoB1 PHE 72 HA -0.40 -0.06 0.29 -0.75 4.62 3.70 1daoB1 PHE 72 HB2 -0.89 -0.01 0.11 -0.04 3.15 2.33 1daoB1 PHE 72 HB3 -0.27 0.13 0.13 -0.04 3.06 3.00 1daoB1 PHE 72 HD2 -1.47 -0.02 -0.09 -0.04 7.28 5.65 1daoB1 PHE 72 HE2 -0.37 -0.05 0.04 -0.04 7.38 6.96 1daoB1 PHE 72 HZ -0.23 -0.06 0.07 -0.04 7.32 7.05 1daoB1 ASN 73 H 0.17 0.53 -0.23 -0.55 8.53 8.45 1daoB1 ASN 73 HA -0.06 0.06 0.46 -0.75 4.76 4.46 1daoB1 ASN 73 HB2 0.12 0.05 0.11 -0.04 2.88 3.13 1daoB1 ASN 73 HB3 0.04 -0.04 0.01 -0.04 2.79 2.76 1daoB1 ASN 73 HD21 0.11 -0.06 -0.10 -0.04 7.03 6.94 1daoB1 ASN 73 HD22 0.12 -0.04 -0.06 -0.04 7.74 7.71 1daoB1 TYR 74 H 0.17 0.56 -0.05 -0.55 8.29 8.42 1daoB1 TYR 74 HA -0.16 0.01 0.31 -0.75 4.56 3.97 1daoB1 TYR 74 HB2 -0.13 -0.00 0.09 -0.04 3.06 2.97 1daoB1 TYR 74 HB3 -0.17 0.15 0.20 -0.04 2.98 3.11 1daoB1 TYR 74 HD2 -0.34 0.01 -0.07 -0.04 7.15 6.72 1daoB1 TYR 74 HE2 -0.36 -0.02 -0.08 -0.04 6.85 6.36 1daoB1 LEU 75 H -0.06 0.68 -0.25 -0.55 8.37 8.19 1daoB1 LEU 75 HA -0.36 0.01 0.33 -0.75 4.35 3.58 1daoB1 LEU 75 HB2 -0.39 0.09 0.12 -0.04 1.64 1.41 1daoB1 LEU 75 HB3 -0.32 -0.06 -0.04 -0.04 1.64 1.18 1daoB1 LEU 75 HG 0.12 0.18 0.01 -0.04 1.64 1.90 1daoB1 LEU 75 HD13 0.12 -0.03 -0.15 -0.04 0.93 0.83 1daoB1 LEU 75 HD23 -0.24 -0.02 -0.11 -0.04 0.89 0.48 1daoB1 LEU 76 H -0.54 0.69 -0.05 -0.55 8.37 7.93 1daoB1 LEU 76 HA -0.40 -0.08 0.22 -0.75 4.35 3.33 1daoB1 LEU 76 HB2 -0.57 0.24 0.25 -0.04 1.64 1.51 1daoB1 LEU 76 HB3 -0.25 0.04 0.02 -0.04 1.64 1.41 1daoB1 LEU 76 HG -0.58 -0.02 0.04 -0.04 1.64 1.04 1daoB1 LEU 76 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.81 1daoB1 LEU 76 HD23 -0.23 -0.01 0.05 -0.04 0.89 0.66 1daoB1 SER 77 H -0.27 0.76 -0.30 -0.55 8.46 8.11 1daoB1 SER 77 HA -0.20 -0.04 0.32 -0.75 4.49 3.82 1daoB1 SER 77 HB2 -0.27 -0.13 0.05 -0.04 3.95 3.57 1daoB1 SER 77 HB3 -0.22 0.07 0.10 -0.04 3.93 3.84 1daoB1 HIS 78 H -0.30 0.83 -0.24 -0.55 8.41 8.16 1daoB1 HIS 78 HA -0.22 0.00 0.53 -0.75 4.63 4.19 1daoB1 HIS 78 HB2 -0.41 0.20 0.11 -0.04 3.26 3.12 1daoB1 HIS 78 HB3 -0.33 -0.21 -0.01 -0.04 3.20 2.62 1daoB1 HIS 78 HD2 -0.91 0.29 0.08 -0.04 6.97 6.39 1daoB1 HIS 78 HE1 -0.17 -0.04 -0.06 -0.04 7.75 7.44 1daoB1 ILE 79 H -0.18 0.40 -0.13 -0.55 8.25 7.79 1daoB1 ILE 79 HA -0.12 -0.10 0.49 -0.75 4.18 3.71 1daoB1 ILE 79 HB -0.17 0.28 0.24 -0.04 1.89 2.20 1daoB1 ILE 79 HG12 -0.22 0.02 -0.08 -0.04 1.49 1.17 1daoB1 ILE 79 HG13 -0.18 -0.04 -0.05 -0.04 1.21 0.91 1daoB1 ILE 79 HG23 -0.09 -0.02 -0.08 -0.04 0.93 0.69 1daoB1 ILE 79 HD13 -0.14 -0.03 -0.13 -0.04 0.88 0.54 1daoB1 GLY 80 H -0.08 0.16 0.27 -0.55 8.43 8.23 1daoB1 GLY 80 HA2 -0.05 -0.05 0.33 -0.51 4.01 3.73 1daoB1 GLY 80 HA3 -0.07 0.18 0.64 -0.51 4.01 4.25 1daoB1 SER 81 H -0.07 0.63 0.17 -0.55 8.46 8.64 1daoB1 SER 81 HA -0.03 0.11 0.58 -0.75 4.49 4.40 1daoB1 SER 81 HB2 -0.02 0.05 0.15 -0.04 3.95 4.10 1daoB1 SER 81 HB3 -0.04 0.36 0.26 -0.04 3.93 4.47 1daoB1 PRO 82 HA -0.02 0.14 0.46 -0.51 4.44 4.52 1daoB1 PRO 82 HB2 0.01 0.01 -0.03 -0.04 2.28 2.23 1daoB1 PRO 82 HB3 -0.00 0.05 0.11 -0.04 2.02 2.13 1daoB1 PRO 82 HG2 0.01 0.05 0.12 -0.04 2.03 2.16 1daoB1 PRO 82 HG3 -0.00 0.08 0.13 -0.04 2.03 2.20 1daoB1 PRO 82 HD2 0.00 0.08 0.27 -0.04 3.68 4.00 1daoB1 PRO 82 HD3 -0.01 0.24 0.29 -0.04 3.65 4.13 1daoB1 ASN 83 H -0.01 0.16 -0.09 -0.55 8.53 8.05 1daoB1 ASN 83 HA -0.01 0.17 0.74 -0.75 4.76 4.91 1daoB1 ASN 83 HB2 0.03 0.06 0.01 -0.04 2.88 2.94 1daoB1 ASN 83 HB3 0.07 0.00 0.05 -0.04 2.79 2.87 1daoB1 ASN 83 HD21 0.06 0.04 0.00 -0.04 7.03 7.09 1daoB1 ASN 83 HD22 0.07 0.03 0.03 -0.04 7.74 7.83 1daoB1 ALA 84 H -0.09 0.33 -0.44 -0.55 8.40 7.66 1daoB1 ALA 84 HA -0.28 0.03 0.29 -0.75 4.34 3.62 1daoB1 ALA 84 HB3 -0.14 0.08 0.00 -0.04 1.41 1.32 1daoB1 ALA 85 H -0.09 0.22 -0.21 -0.55 8.40 7.77 1daoB1 ALA 85 HA -0.12 0.22 0.58 -0.75 4.34 4.26 1daoB1 ALA 85 HB3 -0.06 0.03 0.08 -0.04 1.41 1.41 1daoB1 ASN 86 H -0.08 0.13 -0.35 -0.55 8.53 7.68 1daoB1 ASN 86 HA -0.00 0.05 0.51 -0.75 4.76 4.56 1daoB1 ASN 86 HB2 0.02 0.07 0.18 -0.04 2.88 3.11 1daoB1 ASN 86 HB3 0.12 -0.03 0.06 -0.04 2.79 2.90 1daoB1 ASN 86 HD21 0.02 0.02 0.00 -0.04 7.03 7.02 1daoB1 ASN 86 HD22 0.03 -0.06 0.04 -0.04 7.74 7.70 1daoB1 MET 87 H -0.31 0.41 -0.33 -0.55 8.47 7.69 1daoB1 MET 87 HA -0.75 0.06 0.54 -0.75 4.52 3.61 1daoB1 MET 87 HB2 -0.60 0.12 0.03 -0.04 2.15 1.66 1daoB1 MET 87 HB3 -0.92 -0.08 0.03 -0.04 2.03 1.02 1daoB1 MET 87 HG2 -2.04 -0.02 -0.09 -0.04 2.63 0.44 1daoB1 MET 87 HG3 -0.68 0.02 -0.20 -0.04 2.56 1.66 1daoB1 MET 87 HE3 -0.67 -0.00 -0.10 -0.04 2.10 1.29 1daoB1 GLY 88 H -0.18 0.25 -0.51 -0.55 8.43 7.45 1daoB1 GLY 88 HA2 -0.09 0.06 0.30 -0.51 4.01 3.77 1daoB1 GLY 88 HA3 -0.09 0.01 0.72 -0.51 4.01 4.14 1daoB1 LEU 89 H -0.24 0.51 0.19 -0.55 8.37 8.29 1daoB1 LEU 89 HA -0.19 0.50 1.26 -0.75 4.35 5.18 1daoB1 LEU 89 HB2 -0.30 0.18 0.11 -0.04 1.64 1.59 1daoB1 LEU 89 HB3 -0.22 -0.04 -0.36 -0.04 1.64 0.98 1daoB1 LEU 89 HG -0.43 -0.06 -0.14 -0.04 1.64 0.97 1daoB1 LEU 89 HD13 -0.32 -0.02 -0.12 -0.04 0.93 0.43 1daoB1 LEU 89 HD23 -0.23 0.08 -0.06 -0.04 0.89 0.65 1daoB1 THR 90 H -0.11 0.50 0.33 -0.55 8.28 8.45 1daoB1 THR 90 HA -0.10 0.06 0.40 -0.75 4.39 4.00 1daoB1 THR 90 HB -0.05 0.15 0.15 -0.04 4.32 4.53 1daoB1 THR 90 HG23 -0.06 0.03 0.12 -0.04 1.22 1.26 1daoB1 PRO 91 HA -0.03 0.30 0.78 -0.51 4.44 4.98 1daoB1 PRO 91 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.28 1daoB1 PRO 91 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 1daoB1 PRO 91 HG2 -0.06 0.04 0.07 -0.04 2.03 2.04 1daoB1 PRO 91 HG3 -0.09 0.04 0.03 -0.04 2.03 1.97 1daoB1 PRO 91 HD2 -0.05 0.12 0.24 -0.04 3.68 3.95 1daoB1 PRO 91 HD3 -0.09 0.09 0.14 -0.04 3.65 3.75 1daoB1 VAL 92 H 0.05 0.71 0.38 -0.55 8.24 8.83 1daoB1 VAL 92 HA 0.03 0.23 0.85 -0.75 4.13 4.48 1daoB1 VAL 92 HB 0.27 -0.09 -0.33 -0.04 2.12 1.92 1daoB1 VAL 92 HG13 0.10 0.04 0.02 -0.04 0.97 1.09 1daoB1 VAL 92 HG23 0.07 0.00 -0.32 -0.04 0.95 0.66 1daoB1 SER 93 H -0.06 0.28 0.29 -0.55 8.46 8.44 1daoB1 SER 93 HA -0.19 0.21 1.25 -0.75 4.49 5.00 1daoB1 SER 93 HB2 -0.05 0.00 0.08 -0.04 3.95 3.94 1daoB1 SER 93 HB3 -0.29 0.03 0.05 -0.04 3.93 3.68 1daoB1 GLY 94 H -1.24 0.62 0.43 -0.55 8.43 7.70 1daoB1 GLY 94 HA2 -1.00 0.03 0.48 -0.51 4.01 3.01 1daoB1 GLY 94 HA3 -2.65 0.04 0.55 -0.51 4.01 1.44 1daoB1 TYR 95 H -0.21 0.70 0.38 -0.55 8.29 8.61 1daoB1 TYR 95 HA -0.10 0.34 1.12 -0.75 4.56 5.17 1daoB1 TYR 95 HB2 -0.32 -0.05 0.11 -0.04 3.06 2.77 1daoB1 TYR 95 HB3 -0.36 0.00 -0.05 -0.04 2.98 2.53 1daoB1 TYR 95 HD2 -0.02 0.15 0.01 -0.04 7.15 7.25 1daoB1 TYR 95 HE2 0.22 -0.03 -0.08 -0.04 6.85 6.92 1daoB1 ASN 96 H 0.05 0.55 0.30 -0.55 8.53 8.88 1daoB1 ASN 96 HA -0.05 0.31 0.99 -0.75 4.76 5.26 1daoB1 ASN 96 HB2 0.10 -0.12 0.20 -0.04 2.88 3.02 1daoB1 ASN 96 HB3 -0.48 0.01 0.02 -0.04 2.79 2.29 1daoB1 ASN 96 HD21 0.41 -0.01 -0.11 -0.04 7.03 7.27 1daoB1 ASN 96 HD22 0.57 0.02 -0.04 -0.04 7.74 8.24 1daoB1 LEU 97 H -0.37 0.66 0.33 -0.55 8.37 8.44 1daoB1 LEU 97 HA -0.24 0.22 1.09 -0.75 4.35 4.66 1daoB1 LEU 97 HB2 -0.72 -0.08 0.06 -0.04 1.64 0.85 1daoB1 LEU 97 HB3 -0.42 0.05 0.09 -0.04 1.64 1.31 1daoB1 LEU 97 HG -0.54 -0.08 -0.22 -0.04 1.64 0.77 1daoB1 LEU 97 HD13 -1.13 0.03 -0.09 -0.04 0.93 -0.30 1daoB1 LEU 97 HD23 -0.42 0.04 -0.16 -0.04 0.89 0.32 1daoB1 PHE 98 H 0.23 0.66 0.51 -0.55 8.34 9.18 1daoB1 PHE 98 HA 0.20 0.16 0.92 -0.75 4.62 5.15 1daoB1 PHE 98 HB2 0.19 0.02 -0.09 -0.04 3.15 3.23 1daoB1 PHE 98 HB3 0.09 -0.07 0.14 -0.04 3.06 3.18 1daoB1 PHE 98 HD2 -0.24 -0.04 -0.09 -0.04 7.28 6.87 1daoB1 PHE 98 HE2 -1.59 -0.06 -0.12 -0.04 7.38 5.57 1daoB1 PHE 98 HZ -1.24 -0.03 -0.12 -0.04 7.32 5.89 1daoB1 ARG 99 H 0.25 0.13 0.29 -0.55 8.46 8.57 1daoB1 ARG 99 HA 0.04 0.24 1.14 -0.75 4.34 5.00 1daoB1 ARG 99 HB2 0.01 -0.09 0.20 -0.04 1.90 1.98 1daoB1 ARG 99 HB3 -0.04 0.04 0.17 -0.04 1.80 1.92 1daoB1 ARG 99 HG2 -0.42 0.22 0.06 -0.04 1.67 1.49 1daoB1 ARG 99 HG3 -0.23 -0.03 0.01 -0.04 1.67 1.38 1daoB1 ARG 99 HD2 -0.09 -0.11 0.07 -0.04 3.22 3.04 1daoB1 ARG 99 HD3 -0.15 0.05 0.08 -0.04 3.22 3.16 1daoB1 GLU 100 H 0.12 0.16 0.13 -0.55 8.60 8.46 1daoB1 GLU 100 HA -0.02 0.16 0.70 -0.75 4.29 4.38 1daoB1 GLU 100 HB2 -0.06 0.03 0.13 -0.04 2.09 2.14 1daoB1 GLU 100 HB3 -0.02 0.04 -0.07 -0.04 1.99 1.90 1daoB1 GLU 100 HG2 0.01 -0.19 0.04 -0.04 2.34 2.17 1daoB1 GLU 100 HG3 -0.07 0.20 -0.10 -0.04 2.34 2.33 1daoB1 ALA 101 H -0.21 0.11 0.11 -0.55 8.40 7.87 1daoB1 ALA 101 HA -1.59 0.07 0.54 -0.75 4.34 2.61 1daoB1 ALA 101 HB3 -0.52 0.01 0.05 -0.04 1.41 0.90 1daoB1 VAL 102 H -0.73 0.22 0.15 -0.55 8.24 7.33 1daoB1 VAL 102 HA -0.16 0.12 0.70 -0.75 4.13 4.04 1daoB1 VAL 102 HB -0.33 -0.05 -0.09 -0.04 2.12 1.62 1daoB1 VAL 102 HG13 -0.14 0.05 -0.28 -0.04 0.97 0.55 1daoB1 VAL 102 HG23 -0.50 0.02 -0.41 -0.04 0.95 0.02 1daoB1 PRO 103 HA 0.03 -0.02 0.38 -0.51 4.44 4.32 1daoB1 PRO 103 HB2 -0.02 0.16 -0.11 -0.04 2.28 2.27 1daoB1 PRO 103 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.04 1daoB1 PRO 103 HG2 -0.00 0.02 0.02 -0.04 2.03 2.03 1daoB1 PRO 103 HG3 -0.03 0.03 0.05 -0.04 2.03 2.05 1daoB1 PRO 103 HD2 -0.07 0.10 0.20 -0.04 3.68 3.87 1daoB1 PRO 103 HD3 -0.06 0.14 0.14 -0.04 3.65 3.83 1daoB1 ASP 104 H -0.05 0.03 0.16 -0.55 8.40 7.99 1daoB1 ASP 104 HA -0.49 0.10 0.39 -0.75 4.63 3.88 1daoB1 ASP 104 HB2 -0.28 -0.04 0.09 -0.04 2.71 2.43 1daoB1 ASP 104 HB3 -0.71 0.06 0.07 -0.04 2.70 2.08 1daoB1 PRO 105 HA -0.46 0.23 0.53 -0.51 4.44 4.23 1daoB1 PRO 105 HB2 -3.24 -0.14 -0.06 -0.04 2.28 -1.21 1daoB1 PRO 105 HB3 -1.34 0.09 0.08 -0.04 2.02 0.81 1daoB1 PRO 105 HG2 -1.84 -0.12 0.02 -0.04 2.03 0.04 1daoB1 PRO 105 HG3 -2.43 0.10 -0.03 -0.04 2.03 -0.36 1daoB1 PRO 105 HD2 -1.80 0.06 0.21 -0.04 3.68 2.10 1daoB1 PRO 105 HD3 -3.02 0.19 0.12 -0.04 3.65 0.90 1daoB1 TYR 106 H -0.09 0.32 0.14 -0.55 8.29 8.10 1daoB1 TYR 106 HA -0.26 0.11 0.35 -0.75 4.56 4.01 1daoB1 TYR 106 HB2 -0.07 -0.01 0.09 -0.04 3.06 3.04 1daoB1 TYR 106 HB3 -0.10 0.03 0.14 -0.04 2.98 3.02 1daoB1 TYR 106 HD2 0.04 0.07 -0.12 -0.04 7.15 7.11 1daoB1 TYR 106 HE2 0.16 0.08 -0.06 -0.04 6.85 6.99 1daoB1 TRP 107 H -1.26 0.15 -0.32 -0.55 7.97 5.98 1daoB1 TRP 107 HA -0.22 0.14 0.60 -0.75 4.62 4.38 1daoB1 TRP 107 HB2 -0.05 -0.01 0.08 -0.04 3.23 3.21 1daoB1 TRP 107 HB3 -0.48 -0.00 0.02 -0.04 3.23 2.72 1daoB1 TRP 107 HD1 -1.32 -0.05 -0.06 -0.04 7.22 5.75 1daoB1 TRP 107 HE1 -0.04 0.55 -0.24 -0.04 10.20 10.42 1daoB1 TRP 107 HE3 -0.03 -0.07 -0.34 -0.04 7.59 7.11 1daoB1 TRP 107 HZ2 0.39 -0.02 -0.17 -0.04 7.44 7.60 1daoB1 TRP 107 HZ3 0.26 0.02 -0.15 -0.04 7.13 7.23 1daoB1 TRP 107 HH2 0.62 -0.00 -0.12 -0.04 7.19 7.64 1daoB1 LYS 108 H -0.71 0.60 -0.71 -0.55 8.42 7.04 1daoB1 LYS 108 HA -0.90 -0.00 0.24 -0.75 4.32 2.90 1daoB1 LYS 108 HB2 -1.73 -0.04 0.04 -0.04 1.87 0.10 1daoB1 LYS 108 HB3 -1.23 0.14 0.08 -0.04 1.79 0.74 1daoB1 LYS 108 HG2 -0.42 0.07 -0.02 -0.04 1.46 1.05 1daoB1 LYS 108 HG3 -0.35 0.04 -0.22 -0.04 1.46 0.89 1daoB1 LYS 108 HD2 -0.23 -0.02 -0.06 -0.04 1.69 1.34 1daoB1 LYS 108 HD3 -0.37 -0.00 -0.08 -0.04 1.68 1.19 1daoB1 LYS 108 HE2 -0.64 -0.04 -0.02 -0.04 2.99 2.26 1daoB1 LYS 108 HE3 -0.34 0.04 -0.06 -0.04 2.99 2.59 1daoB1 ASP 109 H -0.18 0.15 -0.41 -0.55 8.40 7.42 1daoB1 ASP 109 HA -0.08 0.32 0.90 -0.75 4.63 5.01 1daoB1 ASP 109 HB2 -0.06 -0.02 0.02 -0.04 2.71 2.61 1daoB1 ASP 109 HB3 -0.04 0.01 0.14 -0.04 2.70 2.77 1daoB1 MET 110 H -0.01 0.64 -0.12 -0.55 8.47 8.43 1daoB1 MET 110 HA -0.14 0.09 0.68 -0.75 4.52 4.40 1daoB1 MET 110 HB2 -0.28 0.00 -0.03 -0.04 2.15 1.80 1daoB1 MET 110 HB3 -0.18 -0.04 0.08 -0.04 2.03 1.85 1daoB1 MET 110 HG2 0.05 -0.04 -0.01 -0.04 2.63 2.59 1daoB1 MET 110 HG3 0.20 -0.06 0.17 -0.04 2.56 2.84 1daoB1 MET 110 HE3 0.24 -0.00 -0.08 -0.04 2.10 2.22 1daoB1 VAL 111 H -0.05 0.26 -0.06 -0.55 8.24 7.84 1daoB1 VAL 111 HA -0.72 0.09 0.71 -0.75 4.13 3.45 1daoB1 VAL 111 HB 0.07 0.24 0.16 -0.04 2.12 2.55 1daoB1 VAL 111 HG13 -0.00 -0.02 -0.03 -0.04 0.97 0.87 1daoB1 VAL 111 HG23 0.33 -0.01 -0.12 -0.04 0.95 1.10 1daoB1 LEU 112 H 0.06 0.29 0.25 -0.55 8.37 8.43 1daoB1 LEU 112 HA 0.06 0.10 0.69 -0.75 4.35 4.45 1daoB1 LEU 112 HB2 0.10 -0.00 0.12 -0.04 1.64 1.83 1daoB1 LEU 112 HB3 0.08 -0.02 0.01 -0.04 1.64 1.66 1daoB1 LEU 112 HG 0.23 0.00 0.05 -0.04 1.64 1.89 1daoB1 LEU 112 HD13 0.06 -0.00 -0.02 -0.04 0.93 0.93 1daoB1 LEU 112 HD23 0.08 0.02 -0.03 -0.04 0.89 0.91 1daoB1 GLY 113 H 0.08 0.17 0.21 -0.55 8.43 8.34 1daoB1 GLY 113 HA2 0.09 0.02 0.37 -0.51 4.01 3.98 1daoB1 GLY 113 HA3 0.13 -0.00 0.41 -0.51 4.01 4.04 1daoB1 PHE 114 H 0.23 0.14 -0.19 -0.55 8.34 7.96 1daoB1 PHE 114 HA 0.11 0.32 0.57 -0.75 4.62 4.87 1daoB1 PHE 114 HB2 0.02 0.04 0.10 -0.04 3.15 3.27 1daoB1 PHE 114 HB3 -0.05 0.01 0.13 -0.04 3.06 3.11 1daoB1 PHE 114 HD2 -0.07 0.00 -0.21 -0.04 7.28 6.96 1daoB1 PHE 114 HE2 -0.78 -0.04 -0.06 -0.04 7.38 6.45 1daoB1 PHE 114 HZ -1.74 -0.02 -0.02 -0.04 7.32 5.49 1daoB1 ARG 115 H -0.67 0.44 0.47 -0.55 8.46 8.14 1daoB1 ARG 115 HA -0.02 -0.01 0.41 -0.75 4.34 3.96 1daoB1 ARG 115 HB2 -0.02 -0.00 0.13 -0.04 1.90 1.96 1daoB1 ARG 115 HB3 0.01 0.07 0.22 -0.04 1.80 2.07 1daoB1 ARG 115 HG2 0.05 0.34 -0.16 -0.04 1.67 1.86 1daoB1 ARG 115 HG3 0.01 -0.11 -0.05 -0.04 1.67 1.48 1daoB1 ARG 115 HD2 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1daoB1 ARG 115 HD3 -0.13 -0.03 -0.04 -0.04 3.22 2.97 1daoB1 LYS 116 H -0.00 0.10 0.20 -0.55 8.42 8.17 1daoB1 LYS 116 HA 0.04 0.14 0.83 -0.75 4.32 4.58 1daoB1 LYS 116 HB2 0.09 -0.04 0.15 -0.04 1.87 2.03 1daoB1 LYS 116 HB3 0.06 0.09 0.21 -0.04 1.79 2.12 1daoB1 LYS 116 HG2 0.26 0.04 0.05 -0.04 1.46 1.77 1daoB1 LYS 116 HG3 0.14 -0.07 0.07 -0.04 1.46 1.56 1daoB1 LYS 116 HD2 0.18 -0.01 0.05 -0.04 1.69 1.87 1daoB1 LYS 116 HD3 0.38 0.01 0.06 -0.04 1.68 2.09 1daoB1 LYS 116 HE2 0.35 0.05 0.02 -0.04 2.99 3.36 1daoB1 LYS 116 HE3 0.17 -0.02 0.02 -0.04 2.99 3.13 1daoB1 LEU 117 H 0.00 0.63 0.32 -0.55 8.37 8.78 1daoB1 LEU 117 HA 0.06 0.06 0.52 -0.75 4.35 4.24 1daoB1 LEU 117 HB2 0.07 -0.02 -0.12 -0.04 1.64 1.53 1daoB1 LEU 117 HB3 0.16 -0.03 -0.08 -0.04 1.64 1.65 1daoB1 LEU 117 HG 0.11 -0.04 -0.52 -0.04 1.64 1.15 1daoB1 LEU 117 HD13 0.12 0.00 -0.23 -0.04 0.93 0.77 1daoB1 LEU 117 HD23 0.35 0.03 -0.26 -0.04 0.89 0.98 1daoB1 THR 118 H 0.05 0.08 0.15 -0.55 8.28 8.01 1daoB1 THR 118 HA 0.05 0.17 0.51 -0.75 4.39 4.37 1daoB1 THR 118 HB 0.03 0.06 0.13 -0.04 4.32 4.49 1daoB1 THR 118 HG23 0.01 0.04 0.10 -0.04 1.22 1.32 1daoB1 PRO 119 HA 0.07 0.19 0.34 -0.51 4.44 4.54 1daoB1 PRO 119 HB2 0.03 0.00 0.04 -0.04 2.28 2.31 1daoB1 PRO 119 HB3 0.05 0.11 0.06 -0.04 2.02 2.20 1daoB1 PRO 119 HG2 0.04 0.06 0.10 -0.04 2.03 2.19 1daoB1 PRO 119 HG3 0.06 0.11 0.11 -0.04 2.03 2.27 1daoB1 PRO 119 HD2 0.03 0.03 0.19 -0.04 3.68 3.90 1daoB1 PRO 119 HD3 0.05 0.17 0.26 -0.04 3.65 4.09 1daoB1 ARG 120 H 0.03 0.14 -0.06 -0.55 8.46 8.02 1daoB1 ARG 120 HA 0.00 0.11 0.30 -0.75 4.34 4.00 1daoB1 ARG 120 HB2 0.01 -0.09 0.02 -0.04 1.90 1.80 1daoB1 ARG 120 HB3 -0.01 0.07 -0.17 -0.04 1.80 1.66 1daoB1 ARG 120 HG2 -0.00 0.03 0.04 -0.04 1.67 1.70 1daoB1 ARG 120 HG3 0.00 -0.03 0.05 -0.04 1.67 1.65 1daoB1 ARG 120 HD2 -0.01 0.03 -0.03 -0.04 3.22 3.17 1daoB1 ARG 120 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.18 1daoB1 GLU 121 H 0.04 -0.00 -0.52 -0.55 8.60 7.57 1daoB1 GLU 121 HA 0.02 0.09 0.37 -0.75 4.29 4.02 1daoB1 GLU 121 HB2 0.12 0.28 0.07 -0.04 2.09 2.52 1daoB1 GLU 121 HB3 0.24 0.05 -0.07 -0.04 1.99 2.17 1daoB1 GLU 121 HG2 0.06 0.05 -0.03 -0.04 2.34 2.38 1daoB1 GLU 121 HG3 0.04 -0.12 -0.01 -0.04 2.34 2.21 1daoB1 LEU 122 H 0.11 0.50 -0.14 -0.55 8.37 8.30 1daoB1 LEU 122 HA 0.35 -0.00 0.18 -0.75 4.35 4.13 1daoB1 LEU 122 HB2 0.10 0.04 0.06 -0.04 1.64 1.80 1daoB1 LEU 122 HB3 0.14 0.08 -0.20 -0.04 1.64 1.62 1daoB1 LEU 122 HG 0.14 0.00 -0.21 -0.04 1.64 1.53 1daoB1 LEU 122 HD13 0.12 -0.00 -0.27 -0.04 0.93 0.74 1daoB1 LEU 122 HD23 0.17 -0.03 -0.36 -0.04 0.89 0.63 1daoB1 ASP 123 H 0.02 0.34 -0.62 -0.55 8.40 7.60 1daoB1 ASP 123 HA 0.01 0.04 0.35 -0.75 4.63 4.28 1daoB1 ASP 123 HB2 -0.03 0.15 0.11 -0.04 2.71 2.90 1daoB1 ASP 123 HB3 -0.03 -0.07 0.06 -0.04 2.70 2.62 1daoB1 MET 124 H -0.20 0.58 -0.45 -0.55 8.47 7.86 1daoB1 MET 124 HA -0.32 -0.03 0.36 -0.75 4.52 3.77 1daoB1 MET 124 HB2 -1.28 0.18 0.10 -0.04 2.15 1.11 1daoB1 MET 124 HB3 -1.08 -0.09 0.07 -0.04 2.03 0.89 1daoB1 MET 124 HG2 -0.28 -0.08 0.05 -0.04 2.63 2.28 1daoB1 MET 124 HG3 -0.23 0.10 0.12 -0.04 2.56 2.50 1daoB1 MET 124 HE3 -0.25 -0.01 0.00 -0.04 2.10 1.80 1daoB1 PHE 125 H -0.08 0.49 -0.75 -0.55 8.34 7.45 1daoB1 PHE 125 HA -0.03 0.18 0.84 -0.75 4.62 4.87 1daoB1 PHE 125 HB2 -0.00 0.01 0.19 -0.04 3.15 3.31 1daoB1 PHE 125 HB3 -0.08 -0.10 0.05 -0.04 3.06 2.88 1daoB1 PHE 125 HD2 -0.13 0.05 -0.09 -0.04 7.28 7.07 1daoB1 PHE 125 HE2 -0.37 -0.04 -0.12 -0.04 7.38 6.82 1daoB1 PHE 125 HZ -1.38 -0.04 -0.08 -0.04 7.32 5.78 1daoB1 PRO 126 HA 0.09 0.10 0.31 -0.51 4.44 4.44 1daoB1 PRO 126 HB2 0.06 -0.05 0.08 -0.04 2.28 2.33 1daoB1 PRO 126 HB3 0.04 -0.01 0.10 -0.04 2.02 2.10 1daoB1 PRO 126 HG2 0.05 -0.01 0.09 -0.04 2.03 2.11 1daoB1 PRO 126 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1daoB1 PRO 126 HD2 0.09 0.10 0.09 -0.04 3.68 3.92 1daoB1 PRO 126 HD3 -0.02 0.34 -0.18 -0.04 3.65 3.75 1daoB1 ASP 127 H 0.16 0.10 -0.01 -0.55 8.40 8.10 1daoB1 ASP 127 HA 0.00 0.01 0.31 -0.75 4.63 4.19 1daoB1 ASP 127 HB2 0.21 0.00 0.01 -0.04 2.71 2.89 1daoB1 ASP 127 HB3 -0.09 -0.05 0.09 -0.04 2.70 2.61 1daoB1 TYR 128 H 0.62 0.16 -0.42 -0.55 8.29 8.10 1daoB1 TYR 128 HA 0.06 0.09 0.98 -0.75 4.56 4.94 1daoB1 TYR 128 HB2 0.04 0.16 0.11 -0.04 3.06 3.34 1daoB1 TYR 128 HB3 0.02 -0.07 0.27 -0.04 2.98 3.16 1daoB1 TYR 128 HD2 0.01 -0.04 -0.23 -0.04 7.15 6.84 1daoB1 TYR 128 HE2 -0.01 -0.05 -0.12 -0.04 6.85 6.62 1daoB1 ARG 129 H 0.22 0.41 0.46 -0.55 8.46 9.00 1daoB1 ARG 129 HA 0.13 0.30 1.11 -0.75 4.34 5.13 1daoB1 ARG 129 HB2 0.14 -0.06 -0.18 -0.04 1.90 1.75 1daoB1 ARG 129 HB3 0.11 -0.12 -0.04 -0.04 1.80 1.71 1daoB1 ARG 129 HG2 0.02 -0.01 -0.06 -0.04 1.67 1.57 1daoB1 ARG 129 HG3 0.03 -0.03 0.06 -0.04 1.67 1.69 1daoB1 ARG 129 HD2 0.03 -0.14 0.01 -0.04 3.22 3.08 1daoB1 ARG 129 HD3 0.07 0.05 0.10 -0.04 3.22 3.41 1daoB1 TYR 130 H 0.28 0.32 0.34 -0.55 8.29 8.68 1daoB1 TYR 130 HA 0.12 0.16 0.68 -0.75 4.56 4.76 1daoB1 TYR 130 HB2 0.08 0.06 -0.37 -0.04 3.06 2.79 1daoB1 TYR 130 HB3 0.11 0.02 -0.37 -0.04 2.98 2.69 1daoB1 TYR 130 HD2 0.02 0.08 -0.02 -0.04 7.15 7.19 1daoB1 TYR 130 HE2 0.04 0.07 0.05 -0.04 6.85 6.97 1daoB1 GLY 131 H -0.91 0.23 0.28 -0.55 8.43 7.49 1daoB1 GLY 131 HA2 -0.20 0.03 0.47 -0.51 4.01 3.80 1daoB1 GLY 131 HA3 -0.14 0.18 0.73 -0.51 4.01 4.27 1daoB1 TRP 132 H -0.12 0.57 0.45 -0.55 7.97 8.32 1daoB1 TRP 132 HA -0.21 0.19 1.33 -0.75 4.62 5.17 1daoB1 TRP 132 HB2 0.04 -0.02 -0.06 -0.04 3.23 3.15 1daoB1 TRP 132 HB3 -0.65 0.03 0.10 -0.04 3.23 2.67 1daoB1 TRP 132 HD1 -0.13 0.08 -0.33 -0.04 7.22 6.79 1daoB1 TRP 132 HE1 0.20 0.12 -0.15 -0.04 10.20 10.34 1daoB1 TRP 132 HE3 0.46 0.02 -0.08 -0.04 7.59 7.95 1daoB1 TRP 132 HZ2 -0.07 0.28 -0.17 -0.04 7.44 7.43 1daoB1 TRP 132 HZ3 0.43 -0.00 -0.08 -0.04 7.13 7.44 1daoB1 TRP 132 HH2 0.01 -0.05 -0.06 -0.04 7.19 7.05 1daoB1 PHE 133 H -0.10 0.67 0.44 -0.55 8.34 8.80 1daoB1 PHE 133 HA -0.13 0.32 1.06 -0.75 4.62 5.12 1daoB1 PHE 133 HB2 -0.10 -0.08 -0.20 -0.04 3.15 2.73 1daoB1 PHE 133 HB3 -0.13 0.04 0.02 -0.04 3.06 2.94 1daoB1 PHE 133 HD2 -0.48 0.03 -0.37 -0.04 7.28 6.43 1daoB1 PHE 133 HE2 -0.33 -0.02 -0.13 -0.04 7.38 6.87 1daoB1 PHE 133 HZ -0.17 -0.03 -0.08 -0.04 7.32 7.00 1daoB1 ASN 134 H -0.99 0.53 0.38 -0.55 8.53 7.90 1daoB1 ASN 134 HA 0.10 0.19 0.38 -0.75 4.76 4.69 1daoB1 ASN 134 HB2 0.20 0.13 -0.01 -0.04 2.88 3.16 1daoB1 ASN 134 HB3 0.22 -0.02 -0.20 -0.04 2.79 2.75 1daoB1 ASN 134 HD21 0.52 -0.01 -0.22 -0.04 7.03 7.29 1daoB1 ASN 134 HD22 0.20 -0.17 -0.36 -0.04 7.74 7.37 1daoB1 THR 135 H 0.08 0.85 0.37 -0.55 8.28 9.03 1daoB1 THR 135 HA -0.02 0.14 1.19 -0.75 4.39 4.94 1daoB1 THR 135 HB 0.02 -0.06 0.02 -0.04 4.32 4.26 1daoB1 THR 135 HG23 0.12 0.01 -0.03 -0.04 1.22 1.28 1daoB1 SER 136 H 0.14 1.00 0.46 -0.55 8.46 9.51 1daoB1 SER 136 HA 0.22 0.04 0.60 -0.75 4.49 4.60 1daoB1 SER 136 HB2 0.18 0.05 -0.05 -0.04 3.95 4.09 1daoB1 SER 136 HB3 0.18 0.04 0.01 -0.04 3.93 4.12 1daoB1 LEU 137 H 0.16 0.18 0.25 -0.55 8.37 8.41 1daoB1 LEU 137 HA -0.02 0.31 1.28 -0.75 4.35 5.17 1daoB1 LEU 137 HB2 -0.04 -0.10 -0.03 -0.04 1.64 1.43 1daoB1 LEU 137 HB3 -0.13 0.07 -0.16 -0.04 1.64 1.38 1daoB1 LEU 137 HG -0.24 -0.09 -0.22 -0.04 1.64 1.05 1daoB1 LEU 137 HD13 -0.58 0.01 -0.13 -0.04 0.93 0.20 1daoB1 LEU 137 HD23 -0.15 0.11 -0.25 -0.04 0.89 0.56 1daoB1 ILE 138 H -0.05 0.94 0.42 -0.55 8.25 9.02 1daoB1 ILE 138 HA -0.03 0.26 0.99 -0.75 4.18 4.64 1daoB1 ILE 138 HB -0.05 -0.02 0.15 -0.04 1.89 1.93 1daoB1 ILE 138 HG12 -0.02 0.06 -0.07 -0.04 1.49 1.42 1daoB1 ILE 138 HG13 0.01 -0.06 -0.19 -0.04 1.21 0.93 1daoB1 ILE 138 HG23 -0.06 -0.00 -0.24 -0.04 0.93 0.59 1daoB1 ILE 138 HD13 -0.01 -0.02 -0.26 -0.04 0.88 0.54 1daoB1 LEU 139 H -0.06 0.65 0.05 -0.55 8.37 8.47 1daoB1 LEU 139 HA -0.20 0.30 0.81 -0.75 4.35 4.51 1daoB1 LEU 139 HB2 -0.15 0.02 -0.24 -0.04 1.64 1.23 1daoB1 LEU 139 HB3 -0.08 -0.12 -0.08 -0.04 1.64 1.32 1daoB1 LEU 139 HG -0.26 -0.13 -0.38 -0.04 1.64 0.84 1daoB1 LEU 139 HD13 -0.62 0.04 -0.20 -0.04 0.93 0.11 1daoB1 LEU 139 HD23 -0.56 -0.02 -0.15 -0.04 0.89 0.12 1daoB1 GLU 140 H -0.11 0.82 0.21 -0.55 8.60 8.97 1daoB1 GLU 140 HA -0.06 0.07 0.71 -0.75 4.29 4.26 1daoB1 GLU 140 HB2 -0.06 0.05 0.10 -0.04 2.09 2.14 1daoB1 GLU 140 HB3 -0.06 0.10 0.24 -0.04 1.99 2.23 1daoB1 GLU 140 HG2 -0.02 -0.35 -0.18 -0.04 2.34 1.75 1daoB1 GLU 140 HG3 -0.04 -0.01 -0.17 -0.04 2.34 2.08 1daoB1 GLY 141 H -0.04 0.26 0.12 -0.55 8.43 8.23 1daoB1 GLY 141 HA2 0.05 -0.02 0.16 -0.51 4.01 3.69 1daoB1 GLY 141 HA3 -0.01 0.18 0.23 -0.51 4.01 3.90 1daoB1 ARG 142 H -0.03 0.25 -0.01 -0.55 8.46 8.12 1daoB1 ARG 142 HA 0.01 -0.06 0.26 -0.75 4.34 3.80 1daoB1 ARG 142 HB2 -0.05 0.09 0.16 -0.04 1.90 2.05 1daoB1 ARG 142 HB3 -0.02 -0.03 0.11 -0.04 1.80 1.81 1daoB1 ARG 142 HG2 -0.07 0.03 0.06 -0.04 1.67 1.65 1daoB1 ARG 142 HG3 -0.04 0.00 -0.02 -0.04 1.67 1.57 1daoB1 ARG 142 HD2 0.01 0.04 -0.24 -0.04 3.22 2.99 1daoB1 ARG 142 HD3 -0.00 -0.15 0.07 -0.04 3.22 3.10 1daoB1 LYS 143 H 0.01 0.07 -0.18 -0.55 8.42 7.76 1daoB1 LYS 143 HA 0.05 -0.00 0.25 -0.75 4.32 3.87 1daoB1 LYS 143 HB2 0.00 -0.10 0.09 -0.04 1.87 1.81 1daoB1 LYS 143 HB3 0.01 0.10 0.01 -0.04 1.79 1.86 1daoB1 LYS 143 HG2 0.05 0.20 -0.16 -0.04 1.46 1.52 1daoB1 LYS 143 HG3 0.03 -0.08 0.01 -0.04 1.46 1.38 1daoB1 LYS 143 HD2 -0.02 -0.12 0.01 -0.04 1.69 1.53 1daoB1 LYS 143 HD3 -0.04 0.04 -0.00 -0.04 1.68 1.63 1daoB1 LYS 143 HE2 0.01 0.03 0.14 -0.04 2.99 3.13 1daoB1 LYS 143 HE3 0.01 -0.10 0.01 -0.04 2.99 2.86 1daoB1 TYR 144 H 0.14 0.69 -0.06 -0.55 8.29 8.50 1daoB1 TYR 144 HA 0.03 0.22 0.41 -0.75 4.56 4.46 1daoB1 TYR 144 HB2 -0.07 0.10 0.02 -0.04 3.06 3.06 1daoB1 TYR 144 HB3 -0.02 -0.06 0.02 -0.04 2.98 2.88 1daoB1 TYR 144 HD2 -0.15 0.04 0.00 -0.04 7.15 7.00 1daoB1 TYR 144 HE2 -0.41 -0.03 -0.05 -0.04 6.85 6.32 1daoB1 LEU 145 H 0.12 0.75 -0.11 -0.55 8.37 8.58 1daoB1 LEU 145 HA -0.02 -0.06 0.33 -0.75 4.35 3.84 1daoB1 LEU 145 HB2 0.06 0.24 0.18 -0.04 1.64 2.07 1daoB1 LEU 145 HB3 0.06 -0.08 -0.02 -0.04 1.64 1.56 1daoB1 LEU 145 HG 0.06 0.14 -0.15 -0.04 1.64 1.65 1daoB1 LEU 145 HD13 0.07 -0.08 -0.11 -0.04 0.93 0.76 1daoB1 LEU 145 HD23 0.03 -0.03 -0.22 -0.04 0.89 0.63 1daoB1 GLN 146 H 0.08 0.62 -0.03 -0.55 8.47 8.59 1daoB1 GLN 146 HA 0.00 -0.03 0.39 -0.75 4.36 3.96 1daoB1 GLN 146 HB2 0.08 0.13 0.03 -0.04 2.15 2.35 1daoB1 GLN 146 HB3 0.01 -0.05 0.06 -0.04 2.02 2.00 1daoB1 GLN 146 HG2 0.03 -0.14 0.01 -0.04 2.40 2.26 1daoB1 GLN 146 HG3 0.06 0.16 -0.04 -0.04 2.39 2.52 1daoB1 GLN 146 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 1daoB1 GLN 146 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1daoB1 TRP 147 H 0.28 0.72 -0.11 -0.55 7.97 8.31 1daoB1 TRP 147 HA -0.01 -0.01 0.36 -0.75 4.62 4.20 1daoB1 TRP 147 HB2 0.04 0.18 0.16 -0.04 3.23 3.56 1daoB1 TRP 147 HB3 0.04 0.04 0.25 -0.04 3.23 3.52 1daoB1 TRP 147 HD1 -0.01 0.06 -0.12 -0.04 7.22 7.12 1daoB1 TRP 147 HE1 -0.02 -0.04 -0.10 -0.04 10.20 10.01 1daoB1 TRP 147 HE3 -0.03 0.02 -0.09 -0.04 7.59 7.45 1daoB1 TRP 147 HZ2 -0.02 -0.01 -0.07 -0.04 7.44 7.30 1daoB1 TRP 147 HZ3 0.10 -0.03 -0.07 -0.04 7.13 7.09 1daoB1 TRP 147 HH2 0.02 0.02 -0.07 -0.04 7.19 7.11 1daoB1 LEU 148 H 0.23 0.88 0.04 -0.55 8.37 8.97 1daoB1 LEU 148 HA -0.07 -0.03 0.27 -0.75 4.35 3.76 1daoB1 LEU 148 HB2 -0.07 0.13 0.19 -0.04 1.64 1.85 1daoB1 LEU 148 HB3 -0.02 -0.11 -0.07 -0.04 1.64 1.41 1daoB1 LEU 148 HG -0.41 0.12 0.05 -0.04 1.64 1.37 1daoB1 LEU 148 HD13 -0.54 -0.06 -0.10 -0.04 0.93 0.18 1daoB1 LEU 148 HD23 0.16 -0.01 -0.08 -0.04 0.89 0.92 1daoB1 THR 149 H -0.00 0.77 -0.26 -0.55 8.28 8.24 1daoB1 THR 149 HA 0.09 -0.06 0.20 -0.75 4.39 3.88 1daoB1 THR 149 HB -0.08 0.12 0.22 -0.04 4.32 4.54 1daoB1 THR 149 HG23 -0.35 -0.02 -0.30 -0.04 1.22 0.52 1daoB1 GLU 150 H -0.14 0.71 0.02 -0.55 8.60 8.64 1daoB1 GLU 150 HA -0.15 -0.04 0.39 -0.75 4.29 3.74 1daoB1 GLU 150 HB2 -0.12 -0.03 0.13 -0.04 2.09 2.03 1daoB1 GLU 150 HB3 -0.26 0.11 0.18 -0.04 1.99 1.98 1daoB1 GLU 150 HG2 -0.17 -0.00 -0.16 -0.04 2.34 1.96 1daoB1 GLU 150 HG3 -0.11 -0.04 0.05 -0.04 2.34 2.19 1daoB1 ARG 151 H -0.45 0.71 -0.11 -0.55 8.46 8.05 1daoB1 ARG 151 HA -0.32 -0.02 0.34 -0.75 4.34 3.59 1daoB1 ARG 151 HB2 -0.66 0.09 0.11 -0.04 1.90 1.40 1daoB1 ARG 151 HB3 -0.35 -0.02 -0.01 -0.04 1.80 1.37 1daoB1 ARG 151 HG2 -1.29 -0.04 -0.05 -0.04 1.67 0.24 1daoB1 ARG 151 HG3 -0.46 -0.01 -0.01 -0.04 1.67 1.15 1daoB1 ARG 151 HD2 -1.62 0.15 -0.03 -0.04 3.22 1.67 1daoB1 ARG 151 HD3 -1.28 -0.05 -0.06 -0.04 3.22 1.79 1daoB1 LEU 152 H -0.11 0.69 -0.03 -0.55 8.37 8.37 1daoB1 LEU 152 HA -0.17 -0.02 0.26 -0.75 4.35 3.67 1daoB1 LEU 152 HB2 0.24 0.12 0.12 -0.04 1.64 2.07 1daoB1 LEU 152 HB3 -0.04 -0.05 -0.06 -0.04 1.64 1.44 1daoB1 LEU 152 HG -0.05 0.05 0.05 -0.04 1.64 1.66 1daoB1 LEU 152 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 1daoB1 LEU 152 HD23 -0.11 -0.01 -0.10 -0.04 0.89 0.62 1daoB1 THR 153 H -0.01 0.79 -0.13 -0.55 8.28 8.37 1daoB1 THR 153 HA 0.08 0.15 0.42 -0.75 4.39 4.29 1daoB1 THR 153 HB -0.10 0.08 0.25 -0.04 4.32 4.50 1daoB1 THR 153 HG23 -0.08 -0.02 -0.12 -0.04 1.22 0.96 1daoB1 GLU 154 H -0.10 0.74 0.00 -0.55 8.60 8.69 1daoB1 GLU 154 HA -0.05 -0.01 0.43 -0.75 4.29 3.90 1daoB1 GLU 154 HB2 -0.05 -0.07 0.09 -0.04 2.09 2.02 1daoB1 GLU 154 HB3 -0.08 -0.08 0.12 -0.04 1.99 1.90 1daoB1 GLU 154 HG2 -0.15 0.33 0.26 -0.04 2.34 2.74 1daoB1 GLU 154 HG3 -0.10 0.01 -0.07 -0.04 2.34 2.15 1daoB1 ARG 155 H -0.13 0.40 -0.40 -0.55 8.46 7.78 1daoB1 ARG 155 HA -0.05 -0.00 0.50 -0.75 4.34 4.04 1daoB1 ARG 155 HB2 -0.31 0.11 0.17 -0.04 1.90 1.84 1daoB1 ARG 155 HB3 -0.82 -0.06 0.06 -0.04 1.80 0.94 1daoB1 ARG 155 HG2 -0.11 -0.02 -0.04 -0.04 1.67 1.46 1daoB1 ARG 155 HG3 -0.20 -0.11 -0.14 -0.04 1.67 1.17 1daoB1 ARG 155 HD2 -0.64 -0.02 -0.04 -0.04 3.22 2.48 1daoB1 ARG 155 HD3 0.08 0.03 0.02 -0.04 3.22 3.32 1daoB1 GLY 156 H -0.07 0.50 -0.49 -0.55 8.43 7.83 1daoB1 GLY 156 HA2 -0.02 -0.02 0.30 -0.51 4.01 3.76 1daoB1 GLY 156 HA3 -0.01 0.09 0.67 -0.51 4.01 4.25 1daoB1 VAL 157 H -0.12 0.47 -0.03 -0.55 8.24 8.01 1daoB1 VAL 157 HA -0.10 0.18 0.53 -0.75 4.13 3.99 1daoB1 VAL 157 HB -0.20 -0.10 -0.06 -0.04 2.12 1.72 1daoB1 VAL 157 HG13 -0.44 -0.02 -0.49 -0.04 0.97 -0.02 1daoB1 VAL 157 HG23 -0.20 -0.01 -0.09 -0.04 0.95 0.61 1daoB1 LYS 158 H -0.07 0.44 0.38 -0.55 8.42 8.61 1daoB1 LYS 158 HA -0.02 0.13 0.93 -0.75 4.32 4.60 1daoB1 LYS 158 HB2 0.06 0.03 0.19 -0.04 1.87 2.10 1daoB1 LYS 158 HB3 -0.38 -0.03 0.05 -0.04 1.79 1.38 1daoB1 LYS 158 HG2 -0.04 -0.04 0.00 -0.04 1.46 1.34 1daoB1 LYS 158 HG3 0.00 0.22 -0.04 -0.04 1.46 1.60 1daoB1 LYS 158 HD2 0.13 0.01 0.03 -0.04 1.69 1.81 1daoB1 LYS 158 HD3 0.10 -0.07 0.01 -0.04 1.68 1.68 1daoB1 LYS 158 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 1daoB1 LYS 158 HE3 0.04 0.09 0.02 -0.04 2.99 3.10 1daoB1 PHE 159 H -0.13 0.23 0.25 -0.55 8.34 8.15 1daoB1 PHE 159 HA -0.03 0.21 1.25 -0.75 4.62 5.30 1daoB1 PHE 159 HB2 -0.29 -0.04 -0.12 -0.04 3.15 2.66 1daoB1 PHE 159 HB3 0.07 -0.06 -0.06 -0.04 3.06 2.97 1daoB1 PHE 159 HD2 0.04 -0.06 -0.08 -0.04 7.28 7.15 1daoB1 PHE 159 HE2 -0.03 0.07 -0.12 -0.04 7.38 7.26 1daoB1 PHE 159 HZ -0.07 0.03 -0.05 -0.04 7.32 7.18 1daoB1 PHE 160 H 0.68 0.56 0.37 -0.55 8.34 9.40 1daoB1 PHE 160 HA 0.15 0.07 0.82 -0.75 4.62 4.91 1daoB1 PHE 160 HB2 0.10 -0.06 -0.21 -0.04 3.15 2.94 1daoB1 PHE 160 HB3 0.06 0.04 -0.08 -0.04 3.06 3.04 1daoB1 PHE 160 HD2 0.29 0.09 -0.11 -0.04 7.28 7.51 1daoB1 PHE 160 HE2 0.09 -0.01 -0.11 -0.04 7.38 7.31 1daoB1 PHE 160 HZ 0.09 0.05 -0.11 -0.04 7.32 7.31 1daoB1 LEU 161 H 0.24 0.14 0.15 -0.55 8.37 8.36 1daoB1 LEU 161 HA 0.38 0.20 0.39 -0.75 4.35 4.57 1daoB1 LEU 161 HB2 0.14 0.00 0.17 -0.04 1.64 1.91 1daoB1 LEU 161 HB3 0.08 0.00 0.08 -0.04 1.64 1.77 1daoB1 LEU 161 HG 0.05 -0.04 -0.03 -0.04 1.64 1.58 1daoB1 LEU 161 HD13 0.25 0.03 0.07 -0.04 0.93 1.23 1daoB1 LEU 161 HD23 0.07 0.00 0.01 -0.04 0.89 0.93 1daoB1 ARG 162 H 0.03 0.30 -0.05 -0.55 8.46 8.19 1daoB1 ARG 162 HA -0.10 0.04 0.37 -0.75 4.34 3.89 1daoB1 ARG 162 HB2 -0.30 0.19 -0.55 -0.04 1.90 1.20 1daoB1 ARG 162 HB3 -0.30 -0.13 -0.11 -0.04 1.80 1.22 1daoB1 ARG 162 HG2 -0.29 -0.07 -0.16 -0.04 1.67 1.11 1daoB1 ARG 162 HG3 -0.27 0.08 0.06 -0.04 1.67 1.49 1daoB1 ARG 162 HD2 -0.92 0.07 -0.11 -0.04 3.22 2.22 1daoB1 ARG 162 HD3 -1.89 -0.05 -0.13 -0.04 3.22 1.11 1daoB1 LYS 163 H -0.09 0.26 0.01 -0.55 8.42 8.05 1daoB1 LYS 163 HA -0.09 0.01 0.73 -0.75 4.32 4.22 1daoB1 LYS 163 HB2 -0.10 -0.01 0.05 -0.04 1.87 1.77 1daoB1 LYS 163 HB3 -0.09 0.04 0.15 -0.04 1.79 1.85 1daoB1 LYS 163 HG2 -0.10 0.09 -0.18 -0.04 1.46 1.23 1daoB1 LYS 163 HG3 -0.13 -0.05 0.01 -0.04 1.46 1.25 1daoB1 LYS 163 HD2 -0.13 -0.02 0.00 -0.04 1.69 1.51 1daoB1 LYS 163 HD3 -0.10 0.02 -0.01 -0.04 1.68 1.55 1daoB1 LYS 163 HE2 -0.11 0.03 -0.04 -0.04 2.99 2.84 1daoB1 LYS 163 HE3 -0.16 -0.02 -0.02 -0.04 2.99 2.75 1daoB1 VAL 164 H -0.04 0.13 -0.00 -0.55 8.24 7.78 1daoB1 VAL 164 HA -0.05 0.06 0.36 -0.75 4.13 3.75 1daoB1 VAL 164 HB -0.01 -0.04 0.06 -0.04 2.12 2.09 1daoB1 VAL 164 HG13 -0.05 0.02 -0.22 -0.04 0.97 0.68 1daoB1 VAL 164 HG23 0.12 0.03 -0.09 -0.04 0.95 0.97 1daoB1 GLU 165 H -0.07 0.13 0.18 -0.55 8.60 8.29 1daoB1 GLU 165 HA -0.09 0.20 0.70 -0.75 4.29 4.34 1daoB1 GLU 165 HB2 -0.07 0.05 0.06 -0.04 2.09 2.09 1daoB1 GLU 165 HB3 -0.07 -0.02 0.11 -0.04 1.99 1.97 1daoB1 GLU 165 HG2 -0.07 -0.05 -0.37 -0.04 2.34 1.81 1daoB1 GLU 165 HG3 -0.06 0.03 0.08 -0.04 2.34 2.34 1daoB1 SER 166 H -0.10 0.10 -0.03 -0.55 8.46 7.88 1daoB1 SER 166 HA -0.24 0.24 0.38 -0.75 4.49 4.12 1daoB1 SER 166 HB2 -0.07 0.05 0.15 -0.04 3.95 4.03 1daoB1 SER 166 HB3 -0.08 0.23 -0.36 -0.04 3.93 3.68 1daoB1 PHE 167 H -0.11 0.32 0.14 -0.55 8.34 8.14 1daoB1 PHE 167 HA 0.04 0.13 0.31 -0.75 4.62 4.34 1daoB1 PHE 167 HB2 0.22 0.03 0.06 -0.04 3.15 3.42 1daoB1 PHE 167 HB3 0.16 0.07 -0.03 -0.04 3.06 3.21 1daoB1 PHE 167 HD2 0.11 0.03 -0.07 -0.04 7.28 7.31 1daoB1 PHE 167 HE2 0.14 0.01 -0.17 -0.04 7.38 7.32 1daoB1 PHE 167 HZ 0.18 -0.03 -0.12 -0.04 7.32 7.30 1daoB1 GLU 168 H -0.02 0.07 -0.15 -0.55 8.60 7.95 1daoB1 GLU 168 HA -1.31 0.14 0.24 -0.75 4.29 2.60 1daoB1 GLU 168 HB2 -0.36 0.06 0.09 -0.04 2.09 1.85 1daoB1 GLU 168 HB3 -0.21 -0.07 0.11 -0.04 1.99 1.78 1daoB1 GLU 168 HG2 -0.36 0.01 -0.07 -0.04 2.34 1.89 1daoB1 GLU 168 HG3 -1.06 0.04 0.01 -0.04 2.34 1.29 1daoB1 GLU 169 H -0.14 0.03 -0.30 -0.55 8.60 7.64 1daoB1 GLU 169 HA -0.10 0.05 0.06 -0.75 4.29 3.55 1daoB1 GLU 169 HB2 -0.07 0.04 0.01 -0.04 2.09 2.03 1daoB1 GLU 169 HB3 -0.08 -0.09 -0.01 -0.04 1.99 1.76 1daoB1 GLU 169 HG2 -0.03 0.06 -0.18 -0.04 2.34 2.16 1daoB1 GLU 169 HG3 -0.04 0.07 -0.25 -0.04 2.34 2.08 1daoB1 VAL 170 H -0.02 0.24 -0.89 -0.55 8.24 7.02 1daoB1 VAL 170 HA 0.05 0.03 0.43 -0.75 4.13 3.89 1daoB1 VAL 170 HB 0.12 0.14 0.17 -0.04 2.12 2.50 1daoB1 VAL 170 HG13 0.08 0.00 -0.22 -0.04 0.97 0.79 1daoB1 VAL 170 HG23 0.15 -0.04 -0.06 -0.04 0.95 0.97 1daoB1 ALA 171 H -0.06 0.67 0.22 -0.55 8.40 8.68 1daoB1 ALA 171 HA 0.03 0.19 0.50 -0.75 4.34 4.32 1daoB1 ALA 171 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 1daoB1 ARG 172 H -0.10 0.50 -0.34 -0.55 8.46 7.96 1daoB1 ARG 172 HA -0.04 0.03 0.25 -0.75 4.34 3.83 1daoB1 ARG 172 HB2 -0.07 0.26 -0.09 -0.04 1.90 1.96 1daoB1 ARG 172 HB3 -0.05 -0.04 -0.03 -0.04 1.80 1.64 1daoB1 ARG 172 HG2 -0.13 -0.00 -0.10 -0.04 1.67 1.40 1daoB1 ARG 172 HG3 -0.19 0.00 -0.46 -0.04 1.67 0.98 1daoB1 ARG 172 HD2 -0.11 -0.09 -0.15 -0.04 3.22 2.84 1daoB1 ARG 172 HD3 -0.06 0.03 -0.07 -0.04 3.22 3.07 1daoB1 GLY 173 H -0.01 0.30 -0.64 -0.55 8.43 7.54 1daoB1 GLY 173 HA2 -0.01 0.05 0.51 -0.51 4.01 4.05 1daoB1 GLY 173 HA3 0.01 -0.01 0.27 -0.51 4.01 3.77 1daoB1 GLY 174 H -0.00 0.49 -0.53 -0.55 8.43 7.84 1daoB1 GLY 174 HA2 0.01 0.02 0.23 -0.51 4.01 3.76 1daoB1 GLY 174 HA3 0.00 0.03 0.47 -0.51 4.01 4.00 1daoB1 ALA 175 H 0.01 0.21 -0.09 -0.55 8.40 7.99 1daoB1 ALA 175 HA -0.01 0.01 0.31 -0.75 4.34 3.90 1daoB1 ALA 175 HB3 0.01 -0.03 -0.16 -0.04 1.41 1.18 1daoB1 ASP 176 H 0.00 0.38 0.39 -0.55 8.40 8.63 1daoB1 ASP 176 HA 0.02 0.06 0.48 -0.75 4.63 4.43 1daoB1 ASP 176 HB2 0.01 0.07 0.36 -0.04 2.71 3.11 1daoB1 ASP 176 HB3 0.01 -0.05 0.00 -0.04 2.70 2.62 1daoB1 VAL 177 H 0.01 0.43 0.23 -0.55 8.24 8.36 1daoB1 VAL 177 HA -0.00 0.19 0.86 -0.75 4.13 4.43 1daoB1 VAL 177 HB 0.09 -0.00 -0.01 -0.04 2.12 2.16 1daoB1 VAL 177 HG13 0.11 -0.03 -0.35 -0.04 0.97 0.66 1daoB1 VAL 177 HG23 -0.00 -0.00 -0.13 -0.04 0.95 0.77 1daoB1 ILE 178 H -0.04 1.12 0.49 -0.55 8.25 9.27 1daoB1 ILE 178 HA -0.03 0.31 1.25 -0.75 4.18 4.95 1daoB1 ILE 178 HB -0.12 -0.03 0.06 -0.04 1.89 1.76 1daoB1 ILE 178 HG12 0.01 0.07 -0.24 -0.04 1.49 1.30 1daoB1 ILE 178 HG13 0.01 -0.05 -0.67 -0.04 1.21 0.45 1daoB1 ILE 178 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.66 1daoB1 ILE 178 HD13 0.10 -0.02 -0.18 -0.04 0.88 0.75 1daoB1 ILE 179 H -0.03 0.75 0.41 -0.55 8.25 8.83 1daoB1 ILE 179 HA -0.05 0.24 0.91 -0.75 4.18 4.52 1daoB1 ILE 179 HB -0.04 -0.09 0.19 -0.04 1.89 1.91 1daoB1 ILE 179 HG12 -0.05 -0.00 -0.30 -0.04 1.49 1.10 1daoB1 ILE 179 HG13 -0.10 0.03 -0.17 -0.04 1.21 0.93 1daoB1 ILE 179 HG23 -0.04 -0.00 -0.05 -0.04 0.93 0.80 1daoB1 ILE 179 HD13 -0.00 0.06 -0.22 -0.04 0.88 0.67 1daoB1 ASN 180 H -0.03 1.04 0.36 -0.55 8.53 9.36 1daoB1 ASN 180 HA 0.15 0.16 0.94 -0.75 4.76 5.26 1daoB1 ASN 180 HB2 -0.08 0.06 -0.04 -0.04 2.88 2.78 1daoB1 ASN 180 HB3 0.28 -0.13 0.28 -0.04 2.79 3.18 1daoB1 ASN 180 HD21 0.51 0.04 -0.08 -0.04 7.03 7.46 1daoB1 ASN 180 HD22 0.82 0.06 -0.08 -0.04 7.74 8.49 1daoB1 CYS 181 H 0.14 0.69 0.19 -0.55 8.50 8.97 1daoB1 CYS 181 HA 0.23 0.33 0.89 -0.75 4.58 5.27 1daoB1 CYS 181 HB2 0.10 0.24 0.22 -0.04 2.97 3.48 1daoB1 CYS 181 HB3 0.12 -0.28 0.11 -0.04 2.97 2.87 1daoB1 THR 182 H 0.19 0.26 -0.16 -0.55 8.28 8.02 1daoB1 THR 182 HA 0.20 0.10 0.80 -0.75 4.39 4.73 1daoB1 THR 182 HB 0.18 0.00 -0.05 -0.04 4.32 4.41 1daoB1 THR 182 HG23 0.14 0.01 -0.14 -0.04 1.22 1.19 1daoB1 GLY 183 H 0.20 0.12 -0.30 -0.55 8.43 7.90 1daoB1 GLY 183 HA2 0.13 -0.04 0.37 -0.51 4.01 3.97 1daoB1 GLY 183 HA3 0.11 -0.01 0.30 -0.51 4.01 3.89 1daoB1 VAL 184 H -0.37 0.14 0.19 -0.55 8.24 7.65 1daoB1 VAL 184 HA -0.15 0.07 0.33 -0.75 4.13 3.63 1daoB1 VAL 184 HB -0.42 0.09 -0.20 -0.04 2.12 1.54 1daoB1 VAL 184 HG13 -0.45 -0.01 -0.21 -0.04 0.97 0.26 1daoB1 VAL 184 HG23 -1.46 -0.02 0.10 -0.04 0.95 -0.47 1daoB1 TRP 185 H -0.01 0.12 -0.19 -0.55 7.97 7.35 1daoB1 TRP 185 HA 0.11 0.16 0.64 -0.75 4.62 4.78 1daoB1 TRP 185 HB2 0.05 0.10 0.05 -0.04 3.23 3.39 1daoB1 TRP 185 HB3 0.02 0.01 0.16 -0.04 3.23 3.38 1daoB1 TRP 185 HD1 -0.01 0.06 -0.03 -0.04 7.22 7.20 1daoB1 TRP 185 HE1 0.38 0.07 -0.02 -0.04 10.20 10.58 1daoB1 TRP 185 HE3 0.10 0.17 0.01 -0.04 7.59 7.83 1daoB1 TRP 185 HZ2 0.43 0.08 0.01 -0.04 7.44 7.92 1daoB1 TRP 185 HZ3 0.10 -0.15 0.04 -0.04 7.13 7.08 1daoB1 TRP 185 HH2 0.17 0.01 0.04 -0.04 7.19 7.37 1daoB1 ALA 186 H -0.00 0.41 -0.87 -0.55 8.40 7.39 1daoB1 ALA 186 HA 0.00 -0.01 0.39 -0.75 4.34 3.97 1daoB1 ALA 186 HB3 -0.59 -0.00 -0.11 -0.04 1.41 0.66 1daoB1 GLY 187 H 0.00 0.29 -0.28 -0.55 8.43 7.89 1daoB1 GLY 187 HA2 0.00 0.20 0.11 -0.51 4.01 3.81 1daoB1 GLY 187 HA3 0.03 0.05 0.18 -0.51 4.01 3.77 1daoB1 VAL 188 H 0.04 0.20 -0.60 -0.55 8.24 7.33 1daoB1 VAL 188 HA -0.02 0.05 0.24 -0.75 4.13 3.65 1daoB1 VAL 188 HB 0.01 0.14 0.08 -0.04 2.12 2.31 1daoB1 VAL 188 HG13 -0.06 0.00 -0.26 -0.04 0.97 0.61 1daoB1 VAL 188 HG23 0.01 -0.04 0.00 -0.04 0.95 0.89 1daoB1 LEU 189 H -0.06 0.16 -0.21 -0.55 8.37 7.72 1daoB1 LEU 189 HA -0.25 0.05 0.39 -0.75 4.35 3.79 1daoB1 LEU 189 HB2 -0.18 0.11 -0.00 -0.04 1.64 1.53 1daoB1 LEU 189 HB3 -1.44 -0.11 -0.02 -0.04 1.64 0.04 1daoB1 LEU 189 HG -0.13 0.02 -0.03 -0.04 1.64 1.47 1daoB1 LEU 189 HD13 -0.28 -0.03 -0.12 -0.04 0.93 0.45 1daoB1 LEU 189 HD23 -0.27 0.00 -0.31 -0.04 0.89 0.27 1daoB1 GLN 190 H 0.02 0.28 -0.74 -0.55 8.47 7.49 1daoB1 GLN 190 HA 0.08 0.03 0.40 -0.75 4.36 4.12 1daoB1 GLN 190 HB2 0.28 0.03 0.12 -0.04 2.15 2.54 1daoB1 GLN 190 HB3 0.37 -0.13 -0.22 -0.04 2.02 2.01 1daoB1 GLN 190 HG2 0.12 0.09 -0.54 -0.04 2.40 2.02 1daoB1 GLN 190 HG3 0.12 0.01 -0.12 -0.04 2.39 2.35 1daoB1 GLN 190 HE21 0.19 -0.03 -0.07 -0.04 6.97 7.03 1daoB1 GLN 190 HE22 0.31 0.01 -0.05 -0.04 7.69 7.92 1daoB1 PRO 191 HA 0.04 -0.02 0.37 -0.51 4.44 4.32 1daoB1 PRO 191 HB2 0.04 -0.01 0.04 -0.04 2.28 2.31 1daoB1 PRO 191 HB3 0.03 -0.02 0.08 -0.04 2.02 2.07 1daoB1 PRO 191 HG2 0.03 0.01 0.08 -0.04 2.03 2.10 1daoB1 PRO 191 HG3 0.02 0.11 0.10 -0.04 2.03 2.23 1daoB1 PRO 191 HD2 0.06 0.07 0.13 -0.04 3.68 3.90 1daoB1 PRO 191 HD3 0.05 0.17 0.17 -0.04 3.65 4.00 1daoB1 ASP 192 H 0.05 0.12 0.05 -0.55 8.40 8.07 1daoB1 ASP 192 HA 0.07 0.15 0.60 -0.75 4.63 4.69 1daoB1 ASP 192 HB2 0.13 0.26 -0.12 -0.04 2.71 2.94 1daoB1 ASP 192 HB3 0.10 -0.05 0.14 -0.04 2.70 2.85 1daoB1 PRO 193 HA 0.06 0.14 0.37 -0.51 4.44 4.49 1daoB1 PRO 193 HB2 0.04 0.05 0.00 -0.04 2.28 2.33 1daoB1 PRO 193 HB3 0.04 0.03 0.11 -0.04 2.02 2.16 1daoB1 PRO 193 HG2 0.04 0.05 -0.01 -0.04 2.03 2.07 1daoB1 PRO 193 HG3 0.03 0.06 0.04 -0.04 2.03 2.12 1daoB1 PRO 193 HD2 0.05 0.13 0.14 -0.04 3.68 3.96 1daoB1 PRO 193 HD3 0.04 0.15 0.03 -0.04 3.65 3.84 1daoB1 LEU 194 H 0.07 -0.02 -0.68 -0.55 8.37 7.19 1daoB1 LEU 194 HA 0.05 0.00 0.61 -0.75 4.35 4.26 1daoB1 LEU 194 HB2 0.07 -0.02 0.04 -0.04 1.64 1.69 1daoB1 LEU 194 HB3 0.05 -0.04 0.05 -0.04 1.64 1.67 1daoB1 LEU 194 HG 0.04 -0.04 -0.04 -0.04 1.64 1.57 1daoB1 LEU 194 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 1daoB1 LEU 194 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.76 1daoB1 LEU 195 H 0.09 0.24 -0.05 -0.55 8.37 8.11 1daoB1 LEU 195 HA 0.08 0.29 0.65 -0.75 4.35 4.62 1daoB1 LEU 195 HB2 0.17 -0.09 0.11 -0.04 1.64 1.79 1daoB1 LEU 195 HB3 0.08 0.11 0.17 -0.04 1.64 1.97 1daoB1 LEU 195 HG 0.02 -0.02 -0.17 -0.04 1.64 1.43 1daoB1 LEU 195 HD13 0.10 0.04 -0.07 -0.04 0.93 0.96 1daoB1 LEU 195 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 1daoB1 GLN 196 H 0.00 0.74 0.38 -0.55 8.47 9.04 1daoB1 GLN 196 HA -0.01 0.16 0.84 -0.75 4.36 4.60 1daoB1 GLN 196 HB2 -0.01 -0.05 -0.07 -0.04 2.15 1.98 1daoB1 GLN 196 HB3 -0.07 -0.07 0.04 -0.04 2.02 1.87 1daoB1 GLN 196 HG2 0.05 -0.00 -0.06 -0.04 2.40 2.35 1daoB1 GLN 196 HG3 0.04 0.10 -0.81 -0.04 2.39 1.68 1daoB1 GLN 196 HE21 0.02 -0.02 -0.08 -0.04 6.97 6.85 1daoB1 GLN 196 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.63 1daoB1 PRO 197 HA -0.50 0.07 0.48 -0.51 4.44 3.97 1daoB1 PRO 197 HB2 -0.93 0.21 -0.00 -0.04 2.28 1.52 1daoB1 PRO 197 HB3 -2.43 -0.00 0.03 -0.04 2.02 -0.43 1daoB1 PRO 197 HG2 -0.58 -0.25 0.19 -0.04 2.03 1.35 1daoB1 PRO 197 HG3 -1.96 0.12 -0.26 -0.04 2.03 -0.11 1daoB1 PRO 197 HD2 -0.22 0.14 0.28 -0.04 3.68 3.83 1daoB1 PRO 197 HD3 -0.60 0.17 0.14 -0.04 3.65 3.32 1daoB1 GLY 198 H -0.18 0.41 0.25 -0.55 8.43 8.36 1daoB1 GLY 198 HA2 0.08 0.17 0.64 -0.51 4.01 4.39 1daoB1 GLY 198 HA3 -0.11 -0.02 0.36 -0.51 4.01 3.73 1daoB1 ARG 199 H 0.00 0.60 -0.01 -0.55 8.46 8.50 1daoB1 ARG 199 HA -0.00 0.23 0.62 -0.75 4.34 4.44 1daoB1 ARG 199 HB2 0.22 0.23 0.12 -0.04 1.90 2.43 1daoB1 ARG 199 HB3 0.09 -0.10 0.16 -0.04 1.80 1.91 1daoB1 ARG 199 HG2 0.02 -0.10 -0.30 -0.04 1.67 1.25 1daoB1 ARG 199 HG3 -0.05 0.05 -0.03 -0.04 1.67 1.60 1daoB1 ARG 199 HD2 0.34 0.11 -0.16 -0.04 3.22 3.47 1daoB1 ARG 199 HD3 0.13 -0.12 -0.08 -0.04 3.22 3.10 1daoB1 GLY 200 H -0.14 0.53 0.41 -0.55 8.43 8.68 1daoB1 GLY 200 HA2 -0.01 0.12 0.77 -0.51 4.01 4.38 1daoB1 GLY 200 HA3 -0.08 0.09 0.42 -0.51 4.01 3.94 1daoB1 GLN 201 H 0.00 0.11 0.21 -0.55 8.47 8.25 1daoB1 GLN 201 HA -0.00 0.27 1.17 -0.75 4.36 5.05 1daoB1 GLN 201 HB2 0.02 -0.07 0.04 -0.04 2.15 2.10 1daoB1 GLN 201 HB3 0.02 -0.03 0.03 -0.04 2.02 1.99 1daoB1 GLN 201 HG2 0.03 0.12 0.03 -0.04 2.40 2.54 1daoB1 GLN 201 HG3 0.02 0.04 -0.08 -0.04 2.39 2.33 1daoB1 GLN 201 HE21 0.08 0.19 -0.01 -0.04 6.97 7.19 1daoB1 GLN 201 HE22 0.08 0.12 -0.07 -0.04 7.69 7.79 1daoB1 ILE 202 H 0.06 0.66 0.49 -0.55 8.25 8.90 1daoB1 ILE 202 HA -0.03 0.19 0.92 -0.75 4.18 4.51 1daoB1 ILE 202 HB 0.05 0.05 0.12 -0.04 1.89 2.07 1daoB1 ILE 202 HG12 0.16 0.10 0.08 -0.04 1.49 1.78 1daoB1 ILE 202 HG13 0.29 -0.10 -0.46 -0.04 1.21 0.89 1daoB1 ILE 202 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.71 1daoB1 ILE 202 HD13 0.04 0.01 -0.15 -0.04 0.88 0.74 1daoB1 ILE 203 H 0.02 0.68 0.38 -0.55 8.25 8.78 1daoB1 ILE 203 HA 0.08 0.23 1.35 -0.75 4.18 5.09 1daoB1 ILE 203 HB 0.09 -0.05 0.15 -0.04 1.89 2.04 1daoB1 ILE 203 HG12 0.07 0.01 -0.20 -0.04 1.49 1.34 1daoB1 ILE 203 HG13 0.01 -0.03 -0.19 -0.04 1.21 0.96 1daoB1 ILE 203 HG23 0.16 0.04 -0.03 -0.04 0.93 1.05 1daoB1 ILE 203 HD13 0.01 0.02 -0.02 -0.04 0.88 0.86 1daoB1 LYS 204 H 0.16 0.64 0.33 -0.55 8.42 9.00 1daoB1 LYS 204 HA 0.08 0.35 0.94 -0.75 4.32 4.93 1daoB1 LYS 204 HB2 0.28 -0.05 0.04 -0.04 1.87 2.10 1daoB1 LYS 204 HB3 0.10 -0.02 -0.02 -0.04 1.79 1.81 1daoB1 LYS 204 HG2 0.05 0.10 -0.14 -0.04 1.46 1.43 1daoB1 LYS 204 HG3 0.17 -0.05 -0.19 -0.04 1.46 1.34 1daoB1 LYS 204 HD2 -0.11 -0.02 -0.10 -0.04 1.69 1.42 1daoB1 LYS 204 HD3 -0.01 -0.05 -0.09 -0.04 1.68 1.49 1daoB1 LYS 204 HE2 -0.06 0.05 -0.15 -0.04 2.99 2.79 1daoB1 LYS 204 HE3 -0.17 0.04 -0.13 -0.04 2.99 2.70 1daoB1 VAL 205 H 0.03 0.62 0.44 -0.55 8.24 8.78 1daoB1 VAL 205 HA 0.09 0.13 0.99 -0.75 4.13 4.58 1daoB1 VAL 205 HB 0.11 0.00 -0.43 -0.04 2.12 1.76 1daoB1 VAL 205 HG13 -0.03 -0.00 -0.26 -0.04 0.97 0.64 1daoB1 VAL 205 HG23 0.28 -0.01 -0.35 -0.04 0.95 0.83 1daoB1 ASP 206 H 0.06 0.72 0.30 -0.55 8.40 8.94 1daoB1 ASP 206 HA -0.02 0.11 0.98 -0.75 4.63 4.95 1daoB1 ASP 206 HB2 0.04 0.01 0.09 -0.04 2.71 2.81 1daoB1 ASP 206 HB3 0.07 -0.03 0.26 -0.04 2.70 2.96 1daoB1 ALA 207 H -0.17 0.23 0.04 -0.55 8.40 7.95 1daoB1 ALA 207 HA -0.49 0.13 0.60 -0.75 4.34 3.83 1daoB1 ALA 207 HB3 -1.02 0.02 -0.07 -0.04 1.41 0.29 1daoB1 PRO 208 HA -0.08 0.19 0.33 -0.51 4.44 4.37 1daoB1 PRO 208 HB2 0.18 0.03 -0.11 -0.04 2.28 2.34 1daoB1 PRO 208 HB3 0.06 0.07 0.10 -0.04 2.02 2.22 1daoB1 PRO 208 HG2 0.20 0.05 0.02 -0.04 2.03 2.26 1daoB1 PRO 208 HG3 0.08 0.03 0.06 -0.04 2.03 2.15 1daoB1 PRO 208 HD2 0.70 0.08 0.02 -0.04 3.68 4.44 1daoB1 PRO 208 HD3 0.18 0.18 0.03 -0.04 3.65 3.99 1daoB1 TRP 209 H 0.12 0.03 -0.49 -0.55 7.97 7.08 1daoB1 TRP 209 HA 0.01 0.21 0.77 -0.75 4.62 4.86 1daoB1 TRP 209 HB2 0.01 -0.00 0.08 -0.04 3.23 3.27 1daoB1 TRP 209 HB3 0.01 -0.03 0.00 -0.04 3.23 3.17 1daoB1 TRP 209 HD1 0.00 -0.00 -0.23 -0.04 7.22 6.95 1daoB1 TRP 209 HE1 -0.00 -0.07 -0.15 -0.04 10.20 9.94 1daoB1 TRP 209 HE3 0.02 -0.03 -0.07 -0.04 7.59 7.47 1daoB1 TRP 209 HZ2 0.02 -0.00 -0.37 -0.04 7.44 7.05 1daoB1 TRP 209 HZ3 0.03 0.06 0.02 -0.04 7.13 7.19 1daoB1 TRP 209 HH2 0.05 0.09 -0.22 -0.04 7.19 7.06 1daoB1 LEU 210 H -0.65 0.51 -0.19 -0.55 8.37 7.49 1daoB1 LEU 210 HA -0.06 0.08 0.91 -0.75 4.35 4.53 1daoB1 LEU 210 HB2 -0.26 0.01 0.07 -0.04 1.64 1.42 1daoB1 LEU 210 HB3 -0.12 0.03 0.08 -0.04 1.64 1.59 1daoB1 LEU 210 HG -1.25 0.01 -0.02 -0.04 1.64 0.34 1daoB1 LEU 210 HD13 -0.28 -0.01 -0.05 -0.04 0.93 0.54 1daoB1 LEU 210 HD23 0.07 0.01 -0.16 -0.04 0.89 0.77 1daoB1 LYS 211 H 0.03 0.13 0.14 -0.55 8.42 8.16 1daoB1 LYS 211 HA -0.00 0.24 0.86 -0.75 4.32 4.66 1daoB1 LYS 211 HB2 0.05 -0.03 -0.01 -0.04 1.87 1.83 1daoB1 LYS 211 HB3 0.03 -0.02 0.11 -0.04 1.79 1.87 1daoB1 LYS 211 HG2 0.07 0.15 -0.22 -0.04 1.46 1.42 1daoB1 LYS 211 HG3 0.06 -0.06 -0.01 -0.04 1.46 1.41 1daoB1 LYS 211 HD2 0.04 -0.07 -0.02 -0.04 1.69 1.60 1daoB1 LYS 211 HD3 0.02 0.12 -0.20 -0.04 1.68 1.58 1daoB1 LYS 211 HE2 0.11 0.06 0.04 -0.04 2.99 3.17 1daoB1 LYS 211 HE3 0.08 -0.10 -0.01 -0.04 2.99 2.92 1daoB1 ASN 212 H 0.03 0.10 0.07 -0.55 8.53 8.18 1daoB1 ASN 212 HA -0.04 0.29 1.18 -0.75 4.76 5.43 1daoB1 ASN 212 HB2 0.16 -0.06 0.02 -0.04 2.88 2.96 1daoB1 ASN 212 HB3 -0.12 0.09 0.16 -0.04 2.79 2.88 1daoB1 ASN 212 HD21 0.19 -0.02 -0.06 -0.04 7.03 7.10 1daoB1 ASN 212 HD22 0.31 0.01 -0.03 -0.04 7.74 7.99 1daoB1 PHE 213 H -0.24 0.35 0.26 -0.55 8.34 8.15 1daoB1 PHE 213 HA 0.00 0.28 0.82 -0.75 4.62 4.98 1daoB1 PHE 213 HB2 -0.04 0.02 0.10 -0.04 3.15 3.19 1daoB1 PHE 213 HB3 -0.03 0.01 0.07 -0.04 3.06 3.06 1daoB1 PHE 213 HD2 -0.04 0.05 -0.41 -0.04 7.28 6.84 1daoB1 PHE 213 HE2 -0.05 0.04 -0.40 -0.04 7.38 6.93 1daoB1 PHE 213 HZ -0.07 0.04 -0.23 -0.04 7.32 7.03 1daoB1 ILE 214 H 0.20 0.58 0.35 -0.55 8.25 8.83 1daoB1 ILE 214 HA 0.12 0.15 0.89 -0.75 4.18 4.57 1daoB1 ILE 214 HB 0.00 -0.06 0.17 -0.04 1.89 1.96 1daoB1 ILE 214 HG12 0.07 0.00 -0.12 -0.04 1.49 1.39 1daoB1 ILE 214 HG13 0.10 0.03 -0.68 -0.04 1.21 0.62 1daoB1 ILE 214 HG23 -0.25 -0.00 -0.19 -0.04 0.93 0.44 1daoB1 ILE 214 HD13 0.08 0.00 -0.06 -0.04 0.88 0.86 1daoB1 ILE 215 H 0.03 0.71 0.30 -0.55 8.25 8.74 1daoB1 ILE 215 HA -0.03 0.12 1.07 -0.75 4.18 4.58 1daoB1 ILE 215 HB 0.04 0.07 0.26 -0.04 1.89 2.22 1daoB1 ILE 215 HG12 -0.19 -0.01 -0.08 -0.04 1.49 1.16 1daoB1 ILE 215 HG13 0.01 -0.07 -0.42 -0.04 1.21 0.69 1daoB1 ILE 215 HG23 -0.23 -0.01 -0.13 -0.04 0.93 0.52 1daoB1 ILE 215 HD13 -0.23 0.00 -0.14 -0.04 0.88 0.47 1daoB1 THR 216 H -0.15 0.55 0.28 -0.55 8.28 8.41 1daoB1 THR 216 HA -0.37 0.09 0.84 -0.75 4.39 4.19 1daoB1 THR 216 HB -0.06 -0.07 0.02 -0.04 4.32 4.17 1daoB1 THR 216 HG23 -0.42 0.03 -0.05 -0.04 1.22 0.74 1daoB1 HIS 217 H 0.10 0.29 0.18 -0.55 8.41 8.44 1daoB1 HIS 217 HA 0.05 0.07 0.93 -0.75 4.63 4.93 1daoB1 HIS 217 HB2 -0.32 0.19 0.23 -0.04 3.26 3.32 1daoB1 HIS 217 HB3 0.17 -0.10 -0.11 -0.04 3.20 3.12 1daoB1 HIS 217 HD2 -1.03 0.25 -0.11 -0.04 6.97 6.04 1daoB1 HIS 217 HE1 0.19 -0.05 -0.09 -0.04 7.75 7.76 1daoB1 ASP 218 H 0.13 0.25 0.04 -0.55 8.40 8.27 1daoB1 ASP 218 HA 0.11 0.16 0.89 -0.75 4.63 5.03 1daoB1 ASP 218 HB2 0.07 0.11 0.02 -0.04 2.71 2.88 1daoB1 ASP 218 HB3 0.06 0.05 0.14 -0.04 2.70 2.91 1daoB1 LEU 219 H 0.10 0.23 0.08 -0.55 8.37 8.23 1daoB1 LEU 219 HA 0.06 0.06 0.24 -0.75 4.35 3.97 1daoB1 LEU 219 HB2 0.03 -0.00 0.08 -0.04 1.64 1.70 1daoB1 LEU 219 HB3 0.02 0.06 0.05 -0.04 1.64 1.72 1daoB1 LEU 219 HG 0.11 -0.03 0.09 -0.04 1.64 1.76 1daoB1 LEU 219 HD13 -0.01 0.03 -0.01 -0.04 0.93 0.89 1daoB1 LEU 219 HD23 0.13 -0.00 -0.12 -0.04 0.89 0.85 1daoB1 GLU 220 H 0.03 -0.02 -0.33 -0.55 8.60 7.74 1daoB1 GLU 220 HA -0.00 0.16 0.55 -0.75 4.29 4.25 1daoB1 GLU 220 HB2 0.01 -0.06 0.08 -0.04 2.09 2.08 1daoB1 GLU 220 HB3 0.00 0.06 -0.00 -0.04 1.99 2.01 1daoB1 GLU 220 HG2 0.00 0.05 -0.00 -0.04 2.34 2.34 1daoB1 GLU 220 HG3 0.01 -0.12 0.04 -0.04 2.34 2.23 1daoB1 ARG 221 H 0.02 -0.03 -0.06 -0.55 8.46 7.84 1daoB1 ARG 221 HA 0.01 0.02 0.29 -0.75 4.34 3.91 1daoB1 ARG 221 HB2 0.03 -0.15 0.11 -0.04 1.90 1.85 1daoB1 ARG 221 HB3 0.04 0.10 -0.09 -0.04 1.80 1.81 1daoB1 ARG 221 HG2 0.03 0.03 0.09 -0.04 1.67 1.78 1daoB1 ARG 221 HG3 0.02 -0.06 0.06 -0.04 1.67 1.66 1daoB1 ARG 221 HD2 0.03 -0.06 0.03 -0.04 3.22 3.17 1daoB1 ARG 221 HD3 0.04 0.01 -0.05 -0.04 3.22 3.19 1daoB1 GLY 222 H -0.01 0.09 -0.85 -0.55 8.43 7.12 1daoB1 GLY 222 HA2 -0.09 0.00 0.25 -0.51 4.01 3.66 1daoB1 GLY 222 HA3 -0.10 0.15 0.59 -0.51 4.01 4.14 1daoB1 ILE 223 H -0.27 0.10 0.11 -0.55 8.25 7.63 1daoB1 ILE 223 HA -0.09 0.01 0.44 -0.75 4.18 3.79 1daoB1 ILE 223 HB -0.37 -0.02 0.13 -0.04 1.89 1.59 1daoB1 ILE 223 HG12 -1.01 0.05 -0.01 -0.04 1.49 0.48 1daoB1 ILE 223 HG13 -0.12 0.00 0.03 -0.04 1.21 1.08 1daoB1 ILE 223 HG23 -0.72 0.01 -0.16 -0.04 0.93 0.02 1daoB1 ILE 223 HD13 -0.28 -0.01 0.01 -0.04 0.88 0.55 1daoB1 TYR 224 H 0.07 0.14 0.18 -0.55 8.29 8.13 1daoB1 TYR 224 HA 0.19 0.11 0.26 -0.75 4.56 4.36 1daoB1 TYR 224 HB2 0.70 0.19 -0.07 -0.04 3.06 3.85 1daoB1 TYR 224 HB3 0.35 0.02 0.08 -0.04 2.98 3.39 1daoB1 TYR 224 HD2 0.28 0.04 -0.01 -0.04 7.15 7.41 1daoB1 TYR 224 HE2 0.20 0.02 -0.04 -0.04 6.85 7.00 1daoB1 ASN 225 H 0.15 0.08 -0.13 -0.55 8.53 8.09 1daoB1 ASN 225 HA 0.14 0.16 0.70 -0.75 4.76 5.02 1daoB1 ASN 225 HB2 0.06 0.17 -0.35 -0.04 2.88 2.72 1daoB1 ASN 225 HB3 0.06 -0.10 -0.04 -0.04 2.79 2.67 1daoB1 ASN 225 HD21 0.06 -0.07 0.06 -0.04 7.03 7.04 1daoB1 ASN 225 HD22 0.00 0.03 -0.06 -0.04 7.74 7.67 1daoB1 SER 226 H 0.15 -0.14 0.02 -0.55 8.46 7.94 1daoB1 SER 226 HA 0.05 0.18 0.72 -0.75 4.49 4.69 1daoB1 SER 226 HB2 0.07 -0.24 0.02 -0.04 3.95 3.76 1daoB1 SER 226 HB3 0.02 0.27 -0.28 -0.04 3.93 3.90 1daoB1 PRO 227 HA -0.16 0.34 0.63 -0.51 4.44 4.75 1daoB1 PRO 227 HB2 -0.10 0.04 -0.13 -0.04 2.28 2.05 1daoB1 PRO 227 HB3 -0.09 -0.03 0.00 -0.04 2.02 1.87 1daoB1 PRO 227 HG2 -0.03 -0.01 0.04 -0.04 2.03 1.99 1daoB1 PRO 227 HG3 0.01 0.08 0.03 -0.04 2.03 2.11 1daoB1 PRO 227 HD2 0.06 -0.01 0.15 -0.04 3.68 3.84 1daoB1 PRO 227 HD3 0.03 0.16 0.21 -0.04 3.65 4.01 1daoB1 TYR 228 H -0.37 0.63 0.43 -0.55 8.29 8.43 1daoB1 TYR 228 HA -0.10 0.25 0.78 -0.75 4.56 4.73 1daoB1 TYR 228 HB2 -0.10 0.02 0.15 -0.04 3.06 3.08 1daoB1 TYR 228 HB3 -0.10 0.04 -0.01 -0.04 2.98 2.86 1daoB1 TYR 228 HD2 -0.07 0.11 -0.36 -0.04 7.15 6.79 1daoB1 TYR 228 HE2 -0.11 0.04 -0.12 -0.04 6.85 6.62 1daoB1 ILE 229 H 0.13 0.70 0.37 -0.55 8.25 8.91 1daoB1 ILE 229 HA 0.03 0.27 1.22 -0.75 4.18 4.95 1daoB1 ILE 229 HB 0.02 -0.02 0.21 -0.04 1.89 2.06 1daoB1 ILE 229 HG12 -0.10 0.01 -0.07 -0.04 1.49 1.28 1daoB1 ILE 229 HG13 -0.06 -0.12 -0.47 -0.04 1.21 0.52 1daoB1 ILE 229 HG23 -0.04 -0.01 -0.24 -0.04 0.93 0.60 1daoB1 ILE 229 HD13 -0.08 0.01 -0.09 -0.04 0.88 0.68 1daoB1 ILE 230 H 0.06 0.78 0.28 -0.55 8.25 8.83 1daoB1 ILE 230 HA 0.09 0.22 1.14 -0.75 4.18 4.87 1daoB1 ILE 230 HB 0.02 -0.04 0.11 -0.04 1.89 1.93 1daoB1 ILE 230 HG12 -0.06 0.04 -0.19 -0.04 1.49 1.24 1daoB1 ILE 230 HG13 0.09 -0.18 -0.86 -0.04 1.21 0.22 1daoB1 ILE 230 HG23 -0.04 0.07 -0.18 -0.04 0.93 0.74 1daoB1 ILE 230 HD13 -0.31 -0.03 -0.17 -0.04 0.88 0.33 1daoB1 PRO 231 HA -0.04 0.03 0.38 -0.51 4.44 4.29 1daoB1 PRO 231 HB2 0.01 0.02 -0.19 -0.04 2.28 2.08 1daoB1 PRO 231 HB3 -0.03 0.21 -0.04 -0.04 2.02 2.12 1daoB1 PRO 231 HG2 0.04 -0.02 -0.56 -0.04 2.03 1.45 1daoB1 PRO 231 HG3 -0.01 0.07 -0.36 -0.04 2.03 1.69 1daoB1 PRO 231 HD2 0.13 0.04 0.03 -0.04 3.68 3.84 1daoB1 PRO 231 HD3 0.08 0.24 -0.08 -0.04 3.65 3.85 1daoB1 GLY 232 H -0.03 0.31 0.07 -0.55 8.43 8.23 1daoB1 GLY 232 HA2 -0.03 0.17 0.69 -0.51 4.01 4.33 1daoB1 GLY 232 HA3 -0.03 -0.06 0.30 -0.51 4.01 3.70 1daoB1 LEU 233 H -0.04 0.06 0.09 -0.55 8.37 7.93 1daoB1 LEU 233 HA -0.03 0.14 0.37 -0.75 4.35 4.08 1daoB1 LEU 233 HB2 -0.03 -0.11 0.10 -0.04 1.64 1.56 1daoB1 LEU 233 HB3 -0.03 0.04 0.03 -0.04 1.64 1.65 1daoB1 LEU 233 HG -0.05 -0.06 0.04 -0.04 1.64 1.53 1daoB1 LEU 233 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 1daoB1 LEU 233 HD23 -0.05 0.03 -0.19 -0.04 0.89 0.64 1daoB1 GLN 234 H -0.03 -0.08 -0.17 -0.55 8.47 7.64 1daoB1 GLN 234 HA -0.01 0.30 0.91 -0.75 4.36 4.80 1daoB1 GLN 234 HB2 -0.01 0.05 -0.07 -0.04 2.15 2.07 1daoB1 GLN 234 HB3 -0.01 -0.11 0.07 -0.04 2.02 1.93 1daoB1 GLN 234 HG2 -0.00 -0.03 -0.22 -0.04 2.40 2.12 1daoB1 GLN 234 HG3 0.00 0.06 0.06 -0.04 2.39 2.47 1daoB1 GLN 234 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 1daoB1 GLN 234 HE22 0.02 -0.02 -0.05 -0.04 7.69 7.60 1daoB1 ALA 235 H -0.02 -0.02 0.07 -0.55 8.40 7.89 1daoB1 ALA 235 HA -0.03 0.21 0.78 -0.75 4.34 4.55 1daoB1 ALA 235 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 1daoB1 VAL 236 H -0.04 0.64 0.42 -0.55 8.24 8.71 1daoB1 VAL 236 HA -0.05 0.27 1.08 -0.75 4.13 4.68 1daoB1 VAL 236 HB -0.10 -0.06 0.03 -0.04 2.12 1.94 1daoB1 VAL 236 HG13 -0.07 -0.00 -0.44 -0.04 0.97 0.42 1daoB1 VAL 236 HG23 -0.17 -0.01 -0.10 -0.04 0.95 0.64 1daoB1 THR 237 H -0.01 0.91 0.25 -0.55 8.28 8.89 1daoB1 THR 237 HA 0.02 0.17 1.00 -0.75 4.39 4.83 1daoB1 THR 237 HB 0.06 -0.01 0.21 -0.04 4.32 4.54 1daoB1 THR 237 HG23 0.06 -0.02 -0.21 -0.04 1.22 1.01 1daoB1 LEU 238 H -0.00 0.89 0.45 -0.55 8.37 9.16 1daoB1 LEU 238 HA -0.13 0.20 0.89 -0.75 4.35 4.55 1daoB1 LEU 238 HB2 -0.00 0.11 0.23 -0.04 1.64 1.94 1daoB1 LEU 238 HB3 -0.11 -0.05 -0.04 -0.04 1.64 1.41 1daoB1 LEU 238 HG -0.21 0.02 0.02 -0.04 1.64 1.42 1daoB1 LEU 238 HD13 -0.09 0.05 -0.22 -0.04 0.93 0.62 1daoB1 LEU 238 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.65 1daoB1 GLY 239 H -0.49 0.75 0.48 -0.55 8.43 8.62 1daoB1 GLY 239 HA2 -0.39 0.17 1.07 -0.51 4.01 4.34 1daoB1 GLY 239 HA3 -1.40 0.00 0.30 -0.51 4.01 2.40 1daoB1 GLY 240 H -0.33 0.07 0.26 -0.55 8.43 7.89 1daoB1 GLY 240 HA2 -0.12 0.34 0.12 -0.51 4.01 3.84 1daoB1 GLY 240 HA3 -0.15 0.04 0.27 -0.51 4.01 3.67 1daoB1 THR 241 H 0.03 0.03 0.30 -0.55 8.28 8.10 1daoB1 THR 241 HA 0.13 0.32 1.22 -0.75 4.39 5.30 1daoB1 THR 241 HB 0.09 -0.02 0.11 -0.04 4.32 4.46 1daoB1 THR 241 HG23 0.03 0.01 -0.16 -0.04 1.22 1.06 1daoB1 PHE 242 H 0.23 0.14 -0.03 -0.55 8.34 8.13 1daoB1 PHE 242 HA 0.08 0.25 0.69 -0.75 4.62 4.88 1daoB1 PHE 242 HB2 0.20 0.15 -0.31 -0.04 3.15 3.14 1daoB1 PHE 242 HB3 0.08 0.01 0.09 -0.04 3.06 3.20 1daoB1 PHE 242 HD2 0.21 -0.01 -0.28 -0.04 7.28 7.16 1daoB1 PHE 242 HE2 0.15 -0.08 -0.06 -0.04 7.38 7.35 1daoB1 PHE 242 HZ 0.10 -0.13 -0.05 -0.04 7.32 7.20 1daoB1 GLN 243 H 0.14 0.57 0.16 -0.55 8.47 8.79 1daoB1 GLN 243 HA 0.13 0.16 0.95 -0.75 4.36 4.85 1daoB1 GLN 243 HB2 0.08 -0.08 0.21 -0.04 2.15 2.32 1daoB1 GLN 243 HB3 0.07 0.04 0.05 -0.04 2.02 2.14 1daoB1 GLN 243 HG2 0.08 0.07 -0.02 -0.04 2.40 2.49 1daoB1 GLN 243 HG3 0.12 -0.13 -0.21 -0.04 2.39 2.13 1daoB1 GLN 243 HE21 0.06 -0.08 -0.03 -0.04 6.97 6.89 1daoB1 GLN 243 HE22 0.07 0.07 -0.02 -0.04 7.69 7.77 1daoB1 VAL 244 H 0.09 0.21 0.20 -0.55 8.24 8.19 1daoB1 VAL 244 HA 0.04 0.34 0.83 -0.75 4.13 4.58 1daoB1 VAL 244 HB 0.02 0.01 0.11 -0.04 2.12 2.22 1daoB1 VAL 244 HG13 0.02 0.02 -0.07 -0.04 0.97 0.89 1daoB1 VAL 244 HG23 0.12 0.01 0.02 -0.04 0.95 1.05 1daoB1 GLY 245 H -0.13 0.52 0.33 -0.55 8.43 8.60 1daoB1 GLY 245 HA2 -0.09 -0.01 0.41 -0.51 4.01 3.80 1daoB1 GLY 245 HA3 0.01 0.10 0.56 -0.51 4.01 4.16 1daoB1 ASN 246 H -0.08 0.34 -0.39 -0.55 8.53 7.85 1daoB1 ASN 246 HA 0.06 0.14 0.91 -0.75 4.76 5.12 1daoB1 ASN 246 HB2 0.06 0.04 -0.03 -0.04 2.88 2.92 1daoB1 ASN 246 HB3 0.06 0.05 0.11 -0.04 2.79 2.97 1daoB1 ASN 246 HD21 0.11 -0.03 -0.00 -0.04 7.03 7.06 1daoB1 ASN 246 HD22 0.08 0.04 -0.01 -0.04 7.74 7.81 1daoB1 TRP 247 H 0.24 0.16 0.14 -0.55 7.97 7.96 1daoB1 TRP 247 HA -0.51 0.33 1.20 -0.75 4.62 4.89 1daoB1 TRP 247 HB2 -0.08 0.02 0.02 -0.04 3.23 3.14 1daoB1 TRP 247 HB3 -0.20 -0.03 0.11 -0.04 3.23 3.07 1daoB1 TRP 247 HD1 -0.08 0.12 -0.07 -0.04 7.22 7.15 1daoB1 TRP 247 HE1 -0.09 0.05 -0.01 -0.04 10.20 10.10 1daoB1 TRP 247 HE3 -0.77 0.00 -0.01 -0.04 7.59 6.78 1daoB1 TRP 247 HZ2 -0.15 0.08 -0.04 -0.04 7.44 7.29 1daoB1 TRP 247 HZ3 -0.27 -0.07 -0.06 -0.04 7.13 6.69 1daoB1 TRP 247 HH2 -0.44 -0.04 -0.24 -0.04 7.19 6.44 1daoB1 ASN 248 H 0.25 0.04 -0.07 -0.55 8.53 8.20 1daoB1 ASN 248 HA 0.24 0.05 0.45 -0.75 4.76 4.74 1daoB1 ASN 248 HB2 0.17 0.04 0.06 -0.04 2.88 3.11 1daoB1 ASN 248 HB3 0.15 -0.04 0.06 -0.04 2.79 2.92 1daoB1 ASN 248 HD21 0.10 0.04 0.03 -0.04 7.03 7.16 1daoB1 ASN 248 HD22 0.11 0.01 0.02 -0.04 7.74 7.84 1daoB1 GLU 249 H 0.29 0.12 0.18 -0.55 8.60 8.65 1daoB1 GLU 249 HA 0.24 0.32 1.08 -0.75 4.29 5.17 1daoB1 GLU 249 HB2 0.18 0.01 0.17 -0.04 2.09 2.41 1daoB1 GLU 249 HB3 0.62 0.02 -0.01 -0.04 1.99 2.59 1daoB1 GLU 249 HG2 0.32 0.01 0.08 -0.04 2.34 2.72 1daoB1 GLU 249 HG3 0.20 -0.01 -0.03 -0.04 2.34 2.46 1daoB1 ILE 250 H 0.14 -0.01 -0.22 -0.55 8.25 7.61 1daoB1 ILE 250 HA 0.06 0.23 0.86 -0.75 4.18 4.58 1daoB1 ILE 250 HB 0.06 -0.02 -0.22 -0.04 1.89 1.67 1daoB1 ILE 250 HG12 0.10 -0.15 0.02 -0.04 1.49 1.42 1daoB1 ILE 250 HG13 0.06 0.03 -0.01 -0.04 1.21 1.25 1daoB1 ILE 250 HG23 0.03 0.01 0.04 -0.04 0.93 0.97 1daoB1 ILE 250 HD13 0.07 0.04 -0.11 -0.04 0.88 0.83 1daoB1 ASN 251 H 0.01 0.15 0.10 -0.55 8.53 8.24 1daoB1 ASN 251 HA 0.02 0.05 0.26 -0.75 4.76 4.33 1daoB1 ASN 251 HB2 -0.02 -0.01 0.03 -0.04 2.88 2.84 1daoB1 ASN 251 HB3 -0.00 0.02 -0.07 -0.04 2.79 2.70 1daoB1 ASN 251 HD21 -0.03 0.10 0.06 -0.04 7.03 7.11 1daoB1 ASN 251 HD22 -0.02 -0.06 0.11 -0.04 7.74 7.73 1daoB1 ASN 252 H 0.04 0.13 0.14 -0.55 8.53 8.30 1daoB1 ASN 252 HA 0.03 0.29 1.10 -0.75 4.76 5.42 1daoB1 ASN 252 HB2 0.04 0.01 0.09 -0.04 2.88 2.98 1daoB1 ASN 252 HB3 0.05 0.16 -0.04 -0.04 2.79 2.92 1daoB1 ASN 252 HD21 0.05 0.07 0.02 -0.04 7.03 7.13 1daoB1 ASN 252 HD22 0.05 -0.00 -0.03 -0.04 7.74 7.72 1daoB1 ILE 253 H 0.01 0.24 0.11 -0.55 8.25 8.06 1daoB1 ILE 253 HA -0.00 0.11 0.23 -0.75 4.18 3.76 1daoB1 ILE 253 HB -0.02 0.02 0.14 -0.04 1.89 1.99 1daoB1 ILE 253 HG12 -0.12 -0.01 0.04 -0.04 1.49 1.36 1daoB1 ILE 253 HG13 -0.11 0.04 0.01 -0.04 1.21 1.11 1daoB1 ILE 253 HG23 0.02 -0.02 -0.21 -0.04 0.93 0.68 1daoB1 ILE 253 HD13 -0.04 0.02 -0.04 -0.04 0.88 0.78 1daoB1 GLN 254 H 0.05 0.08 -0.22 -0.55 8.47 7.83 1daoB1 GLN 254 HA 0.06 0.11 0.28 -0.75 4.36 4.05 1daoB1 GLN 254 HB2 0.05 0.04 0.04 -0.04 2.15 2.24 1daoB1 GLN 254 HB3 0.05 0.08 0.07 -0.04 2.02 2.18 1daoB1 GLN 254 HG2 0.04 -0.11 0.03 -0.04 2.40 2.33 1daoB1 GLN 254 HG3 0.04 0.09 0.03 -0.04 2.39 2.50 1daoB1 GLN 254 HE21 0.02 0.06 0.02 -0.04 6.97 7.03 1daoB1 GLN 254 HE22 0.03 -0.01 0.03 -0.04 7.69 7.70 1daoB1 ASP 255 H 0.07 0.06 -0.22 -0.55 8.40 7.76 1daoB1 ASP 255 HA 0.05 0.07 0.17 -0.75 4.63 4.17 1daoB1 ASP 255 HB2 0.06 0.01 0.13 -0.04 2.71 2.87 1daoB1 ASP 255 HB3 0.04 0.03 -0.04 -0.04 2.70 2.69 1daoB1 HIS 256 H 0.15 0.49 -0.16 -0.55 8.41 8.35 1daoB1 HIS 256 HA 0.05 -0.00 0.28 -0.75 4.63 4.20 1daoB1 HIS 256 HB2 0.00 -0.05 -0.00 -0.04 3.26 3.17 1daoB1 HIS 256 HB3 0.01 0.13 0.13 -0.04 3.20 3.43 1daoB1 HIS 256 HD2 0.00 0.02 -0.28 -0.04 6.97 6.67 1daoB1 HIS 256 HE1 -0.16 0.02 -0.05 -0.04 7.75 7.53 1daoB1 ASN 257 H 0.19 0.60 -0.23 -0.55 8.53 8.54 1daoB1 ASN 257 HA 0.13 0.04 0.46 -0.75 4.76 4.63 1daoB1 ASN 257 HB2 0.11 0.07 0.14 -0.04 2.88 3.16 1daoB1 ASN 257 HB3 0.13 -0.05 0.00 -0.04 2.79 2.83 1daoB1 ASN 257 HD21 0.07 -0.07 -0.07 -0.04 7.03 6.92 1daoB1 ASN 257 HD22 0.08 -0.04 -0.04 -0.04 7.74 7.70 1daoB1 THR 258 H 0.07 0.63 0.06 -0.55 8.28 8.48 1daoB1 THR 258 HA 0.04 0.00 0.35 -0.75 4.39 4.03 1daoB1 THR 258 HB 0.03 -0.01 0.10 -0.04 4.32 4.40 1daoB1 THR 258 HG23 0.05 0.03 -0.04 -0.04 1.22 1.22 1daoB1 ILE 259 H 0.00 0.63 -0.44 -0.55 8.25 7.90 1daoB1 ILE 259 HA -0.08 0.08 0.29 -0.75 4.18 3.71 1daoB1 ILE 259 HB -0.05 0.06 0.04 -0.04 1.89 1.89 1daoB1 ILE 259 HG12 -0.05 -0.03 -0.25 -0.04 1.49 1.12 1daoB1 ILE 259 HG13 -0.01 0.47 -0.18 -0.04 1.21 1.45 1daoB1 ILE 259 HG23 -0.13 0.00 -0.36 -0.04 0.93 0.40 1daoB1 ILE 259 HD13 -0.05 -0.07 -0.24 -0.04 0.88 0.48 1daoB1 TRP 260 H 0.03 0.72 0.08 -0.55 7.97 8.25 1daoB1 TRP 260 HA -0.14 -0.01 0.33 -0.75 4.62 4.04 1daoB1 TRP 260 HB2 -0.46 -0.00 0.13 -0.04 3.23 2.86 1daoB1 TRP 260 HB3 -0.20 0.00 0.19 -0.04 3.23 3.18 1daoB1 TRP 260 HD1 -0.02 -0.01 -0.29 -0.04 7.22 6.85 1daoB1 TRP 260 HE1 0.01 0.01 -0.09 -0.04 10.20 10.09 1daoB1 TRP 260 HE3 -0.12 -0.03 -0.03 -0.04 7.59 7.36 1daoB1 TRP 260 HZ2 0.03 0.08 -0.14 -0.04 7.44 7.37 1daoB1 TRP 260 HZ3 -0.01 -0.05 -0.12 -0.04 7.13 6.90 1daoB1 TRP 260 HH2 0.03 0.21 -0.06 -0.04 7.19 7.34 1daoB1 GLU 261 H 0.10 0.89 -0.14 -0.55 8.60 8.91 1daoB1 GLU 261 HA -0.06 0.06 0.44 -0.75 4.29 3.97 1daoB1 GLU 261 HB2 0.05 0.05 0.03 -0.04 2.09 2.18 1daoB1 GLU 261 HB3 0.05 -0.04 0.00 -0.04 1.99 1.96 1daoB1 GLU 261 HG2 0.21 -0.02 -0.03 -0.04 2.34 2.46 1daoB1 GLU 261 HG3 0.24 0.04 0.03 -0.04 2.34 2.61 1daoB1 GLY 262 H -0.07 0.49 -0.23 -0.55 8.43 8.07 1daoB1 GLY 262 HA2 -0.04 0.02 0.45 -0.51 4.01 3.92 1daoB1 GLY 262 HA3 -0.06 0.10 0.39 -0.51 4.01 3.93 1daoB1 CYS 263 H -0.24 0.73 -0.08 -0.55 8.50 8.37 1daoB1 CYS 263 HA -0.16 0.03 0.44 -0.75 4.58 4.14 1daoB1 CYS 263 HB2 -0.41 0.10 0.10 -0.04 2.97 2.72 1daoB1 CYS 263 HB3 -0.27 -0.03 -0.01 -0.04 2.97 2.62 1daoB1 CYS 264 H -0.50 0.49 -0.25 -0.55 8.50 7.69 1daoB1 CYS 264 HA -0.34 0.07 0.13 -0.75 4.58 3.68 1daoB1 CYS 264 HB2 -0.99 0.44 0.20 -0.04 2.97 2.59 1daoB1 CYS 264 HB3 -0.24 0.01 0.03 -0.04 2.97 2.73 1daoB1 ARG 265 H -0.13 0.37 -0.67 -0.55 8.46 7.47 1daoB1 ARG 265 HA -0.03 0.11 0.54 -0.75 4.34 4.20 1daoB1 ARG 265 HB2 -0.01 -0.08 0.03 -0.04 1.90 1.80 1daoB1 ARG 265 HB3 -0.03 0.17 0.16 -0.04 1.80 2.06 1daoB1 ARG 265 HG2 0.03 0.04 -0.24 -0.04 1.67 1.47 1daoB1 ARG 265 HG3 0.02 -0.04 -0.01 -0.04 1.67 1.61 1daoB1 ARG 265 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.17 1daoB1 ARG 265 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 1daoB1 LEU 266 H -0.07 0.45 -0.05 -0.55 8.37 8.16 1daoB1 LEU 266 HA 0.03 -0.07 0.32 -0.75 4.35 3.88 1daoB1 LEU 266 HB2 -0.06 -0.04 0.10 -0.04 1.64 1.60 1daoB1 LEU 266 HB3 -0.09 0.05 0.16 -0.04 1.64 1.72 1daoB1 LEU 266 HG -0.04 0.00 -0.23 -0.04 1.64 1.33 1daoB1 LEU 266 HD13 -0.07 -0.00 0.10 -0.04 0.93 0.91 1daoB1 LEU 266 HD23 -0.15 -0.04 -0.14 -0.04 0.89 0.52 1daoB1 GLU 267 H -0.08 0.48 -0.82 -0.55 8.60 7.63 1daoB1 GLU 267 HA 0.00 0.12 0.74 -0.75 4.29 4.40 1daoB1 GLU 267 HB2 -0.06 -0.02 -0.30 -0.04 2.09 1.67 1daoB1 GLU 267 HB3 -0.07 -0.17 0.15 -0.04 1.99 1.85 1daoB1 GLU 267 HG2 0.02 0.11 -0.02 -0.04 2.34 2.42 1daoB1 GLU 267 HG3 -0.01 -0.07 -0.03 -0.04 2.34 2.18 1daoB1 PRO 268 HA -0.01 0.17 0.46 -0.51 4.44 4.55 1daoB1 PRO 268 HB2 0.01 -0.06 0.10 -0.04 2.28 2.29 1daoB1 PRO 268 HB3 0.00 0.09 0.17 -0.04 2.02 2.23 1daoB1 PRO 268 HG2 0.01 -0.05 0.04 -0.04 2.03 1.99 1daoB1 PRO 268 HG3 -0.00 0.07 0.08 -0.04 2.03 2.13 1daoB1 PRO 268 HD2 0.01 0.07 0.15 -0.04 3.68 3.87 1daoB1 PRO 268 HD3 -0.00 0.40 -0.13 -0.04 3.65 3.88 1daoB1 THR 269 H 0.10 0.16 -0.42 -0.55 8.28 7.57 1daoB1 THR 269 HA 0.08 0.14 0.55 -0.75 4.39 4.41 1daoB1 THR 269 HB 0.45 -0.03 -0.07 -0.04 4.32 4.63 1daoB1 THR 269 HG23 0.06 0.02 -0.01 -0.04 1.22 1.25 1daoB1 LEU 270 H 0.09 0.52 -0.05 -0.55 8.37 8.39 1daoB1 LEU 270 HA 0.24 -0.03 0.33 -0.75 4.35 4.14 1daoB1 LEU 270 HB2 -0.25 0.15 0.01 -0.04 1.64 1.51 1daoB1 LEU 270 HB3 -0.32 -0.04 0.02 -0.04 1.64 1.25 1daoB1 LEU 270 HG -0.07 0.21 0.08 -0.04 1.64 1.82 1daoB1 LEU 270 HD13 -0.30 -0.01 -0.16 -0.04 0.93 0.42 1daoB1 LEU 270 HD23 -0.10 -0.03 -0.07 -0.04 0.89 0.65 1daoB1 LYS 271 H 0.13 0.19 -1.22 -0.55 8.42 6.97 1daoB1 LYS 271 HA 0.28 -0.01 0.17 -0.75 4.32 4.00 1daoB1 LYS 271 HB2 0.12 -0.08 0.10 -0.04 1.87 1.97 1daoB1 LYS 271 HB3 0.09 0.30 0.16 -0.04 1.79 2.30 1daoB1 LYS 271 HG2 0.08 0.03 -0.02 -0.04 1.46 1.51 1daoB1 LYS 271 HG3 0.08 -0.06 -0.27 -0.04 1.46 1.17 1daoB1 LYS 271 HD2 0.04 -0.04 0.02 -0.04 1.69 1.67 1daoB1 LYS 271 HD3 0.03 0.06 0.06 -0.04 1.68 1.78 1daoB1 LYS 271 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1daoB1 LYS 271 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1daoB1 ASP 272 H 0.23 0.60 -0.42 -0.55 8.40 8.27 1daoB1 ASP 272 HA 0.15 0.17 0.93 -0.75 4.63 5.13 1daoB1 ASP 272 HB2 0.05 0.05 0.01 -0.04 2.71 2.78 1daoB1 ASP 272 HB3 0.06 -0.07 0.11 -0.04 2.70 2.76 1daoB1 ALA 273 H 0.37 0.51 -0.05 -0.55 8.40 8.69 1daoB1 ALA 273 HA 0.37 0.13 0.68 -0.75 4.34 4.77 1daoB1 ALA 273 HB3 0.21 -0.04 -0.00 -0.04 1.41 1.54 1daoB1 LYS 274 H 0.16 0.33 0.30 -0.55 8.42 8.66 1daoB1 LYS 274 HA 0.09 0.18 0.93 -0.75 4.32 4.77 1daoB1 LYS 274 HB2 0.08 0.06 0.07 -0.04 1.87 2.04 1daoB1 LYS 274 HB3 0.09 -0.02 0.20 -0.04 1.79 2.02 1daoB1 LYS 274 HG2 0.05 -0.02 -0.55 -0.04 1.46 0.89 1daoB1 LYS 274 HG3 0.03 0.01 -0.02 -0.04 1.46 1.44 1daoB1 LYS 274 HD2 0.04 -0.00 0.00 -0.04 1.69 1.69 1daoB1 LYS 274 HD3 0.05 -0.05 -0.02 -0.04 1.68 1.61 1daoB1 LYS 274 HE2 0.02 0.04 -0.07 -0.04 2.99 2.94 1daoB1 LYS 274 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1daoB1 ILE 275 H 0.00 0.17 0.16 -0.55 8.25 8.03 1daoB1 ILE 275 HA 0.10 0.10 0.54 -0.75 4.18 4.16 1daoB1 ILE 275 HB -0.04 -0.02 0.16 -0.04 1.89 1.94 1daoB1 ILE 275 HG12 0.15 0.04 -0.02 -0.04 1.49 1.62 1daoB1 ILE 275 HG13 -0.11 0.06 0.02 -0.04 1.21 1.14 1daoB1 ILE 275 HG23 0.03 0.02 -0.23 -0.04 0.93 0.71 1daoB1 ILE 275 HD13 -0.14 -0.01 -0.01 -0.04 0.88 0.67 1daoB1 VAL 276 H 0.07 0.55 0.35 -0.55 8.24 8.66 1daoB1 VAL 276 HA 0.02 0.32 1.27 -0.75 4.13 4.99 1daoB1 VAL 276 HB 0.04 -0.02 0.09 -0.04 2.12 2.19 1daoB1 VAL 276 HG13 0.05 0.02 -0.16 -0.04 0.97 0.83 1daoB1 VAL 276 HG23 0.08 -0.00 -0.39 -0.04 0.95 0.60 1daoB1 GLY 277 H 0.04 0.35 0.26 -0.55 8.43 8.54 1daoB1 GLY 277 HA2 -0.14 0.07 0.37 -0.51 4.01 3.80 1daoB1 GLY 277 HA3 0.01 0.08 0.47 -0.51 4.01 4.06 1daoB1 GLU 278 H -0.68 0.30 0.25 -0.55 8.60 7.92 1daoB1 GLU 278 HA -0.15 0.30 1.20 -0.75 4.29 4.88 1daoB1 GLU 278 HB2 -0.18 -0.06 0.09 -0.04 2.09 1.89 1daoB1 GLU 278 HB3 -0.06 0.02 0.11 -0.04 1.99 2.02 1daoB1 GLU 278 HG2 -0.00 0.12 -0.24 -0.04 2.34 2.18 1daoB1 GLU 278 HG3 -0.05 -0.03 -0.11 -0.04 2.34 2.11 1daoB1 TYR 279 H 0.06 0.56 0.39 -0.55 8.29 8.76 1daoB1 TYR 279 HA -0.01 0.18 0.98 -0.75 4.56 4.96 1daoB1 TYR 279 HB2 -0.03 0.01 -0.12 -0.04 3.06 2.88 1daoB1 TYR 279 HB3 -0.03 0.04 0.04 -0.04 2.98 2.99 1daoB1 TYR 279 HD2 -0.02 0.02 -0.14 -0.04 7.15 6.97 1daoB1 TYR 279 HE2 -0.02 -0.00 -0.14 -0.04 6.85 6.65 1daoB1 THR 280 H 0.08 0.29 0.22 -0.55 8.28 8.32 1daoB1 THR 280 HA -0.03 0.36 1.09 -0.75 4.39 5.05 1daoB1 THR 280 HB -0.03 -0.04 -0.05 -0.04 4.32 4.16 1daoB1 THR 280 HG23 0.01 0.02 -0.50 -0.04 1.22 0.71 1daoB1 GLY 281 H -0.20 0.63 0.38 -0.55 8.43 8.69 1daoB1 GLY 281 HA2 -0.39 0.13 0.71 -0.51 4.01 3.94 1daoB1 GLY 281 HA3 -0.18 0.01 0.30 -0.51 4.01 3.62 1daoB1 PHE 282 H -0.24 0.11 0.12 -0.55 8.34 7.77 1daoB1 PHE 282 HA -0.25 0.26 0.87 -0.75 4.62 4.75 1daoB1 PHE 282 HB2 -0.45 -0.10 0.12 -0.04 3.15 2.67 1daoB1 PHE 282 HB3 -0.61 -0.02 -0.04 -0.04 3.06 2.35 1daoB1 PHE 282 HD2 -0.02 -0.05 -0.06 -0.04 7.28 7.11 1daoB1 PHE 282 HE2 0.22 0.03 -0.19 -0.04 7.38 7.40 1daoB1 PHE 282 HZ 0.23 0.05 -0.92 -0.04 7.32 6.64 1daoB1 ARG 283 H -0.19 0.77 0.09 -0.55 8.46 8.57 1daoB1 ARG 283 HA -0.15 0.10 0.52 -0.75 4.34 4.06 1daoB1 ARG 283 HB2 -0.30 -0.07 0.13 -0.04 1.90 1.62 1daoB1 ARG 283 HB3 -0.17 0.00 -0.32 -0.04 1.80 1.27 1daoB1 ARG 283 HG2 -0.23 -0.06 -0.06 -0.04 1.67 1.28 1daoB1 ARG 283 HG3 -0.33 0.24 0.06 -0.04 1.67 1.60 1daoB1 ARG 283 HD2 -1.49 0.05 -0.00 -0.04 3.22 1.74 1daoB1 ARG 283 HD3 -0.41 -0.15 -0.10 -0.04 3.22 2.51 1daoB1 PRO 284 HA -0.14 0.19 0.48 -0.51 4.44 4.46 1daoB1 PRO 284 HB2 0.03 -0.06 0.14 -0.04 2.28 2.35 1daoB1 PRO 284 HB3 -0.08 -0.13 0.12 -0.04 2.02 1.89 1daoB1 PRO 284 HG2 -0.02 -0.14 0.06 -0.04 2.03 1.89 1daoB1 PRO 284 HG3 0.04 -0.07 0.13 -0.04 2.03 2.09 1daoB1 PRO 284 HD2 -0.10 0.39 0.24 -0.04 3.68 4.17 1daoB1 PRO 284 HD3 -0.10 0.14 0.30 -0.04 3.65 3.94 1daoB1 VAL 285 H -0.07 0.80 0.39 -0.55 8.24 8.81 1daoB1 VAL 285 HA 0.07 -0.11 0.33 -0.75 4.13 3.67 1daoB1 VAL 285 HB 0.01 0.34 0.09 -0.04 2.12 2.52 1daoB1 VAL 285 HG13 0.08 0.01 -0.26 -0.04 0.97 0.76 1daoB1 VAL 285 HG23 0.22 -0.01 -0.06 -0.04 0.95 1.05 1daoB1 ARG 286 H 0.10 0.20 0.13 -0.55 8.46 8.33 1daoB1 ARG 286 HA 0.06 0.36 0.48 -0.75 4.34 4.49 1daoB1 ARG 286 HB2 0.08 -0.03 -0.22 -0.04 1.90 1.69 1daoB1 ARG 286 HB3 0.05 0.08 0.03 -0.04 1.80 1.91 1daoB1 ARG 286 HG2 0.04 -0.09 -0.02 -0.04 1.67 1.56 1daoB1 ARG 286 HG3 0.07 -0.05 -0.19 -0.04 1.67 1.45 1daoB1 ARG 286 HD2 0.12 -0.12 -0.06 -0.04 3.22 3.11 1daoB1 ARG 286 HD3 -0.05 0.14 0.08 -0.04 3.22 3.35 1daoB1 PRO 287 HA 0.06 0.02 0.38 -0.51 4.44 4.39 1daoB1 PRO 287 HB2 0.03 0.02 0.01 -0.04 2.28 2.31 1daoB1 PRO 287 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1daoB1 PRO 287 HG2 0.03 0.02 0.10 -0.04 2.03 2.14 1daoB1 PRO 287 HG3 0.03 0.06 0.14 -0.04 2.03 2.22 1daoB1 PRO 287 HD2 0.05 0.09 0.13 -0.04 3.68 3.90 1daoB1 PRO 287 HD3 0.05 0.46 0.26 -0.04 3.65 4.38 1daoB1 GLN 288 H 0.05 0.36 -0.29 -0.55 8.47 8.05 1daoB1 GLN 288 HA 0.12 0.05 0.61 -0.75 4.36 4.38 1daoB1 GLN 288 HB2 0.05 -0.13 0.14 -0.04 2.15 2.18 1daoB1 GLN 288 HB3 0.04 0.10 -0.18 -0.04 2.02 1.94 1daoB1 GLN 288 HG2 0.02 -0.05 -0.18 -0.04 2.40 2.15 1daoB1 GLN 288 HG3 0.02 0.13 -0.30 -0.04 2.39 2.19 1daoB1 GLN 288 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.88 1daoB1 GLN 288 HE22 0.01 0.06 -0.08 -0.04 7.69 7.65 1daoB1 VAL 289 H 0.13 0.01 0.09 -0.55 8.24 7.91 1daoB1 VAL 289 HA -0.09 0.21 0.46 -0.75 4.13 3.96 1daoB1 VAL 289 HB 0.25 -0.06 -0.01 -0.04 2.12 2.25 1daoB1 VAL 289 HG13 -0.21 -0.02 -0.48 -0.04 0.97 0.22 1daoB1 VAL 289 HG23 0.11 -0.01 -0.21 -0.04 0.95 0.79 1daoB1 ARG 290 H -0.36 0.79 0.32 -0.55 8.46 8.66 1daoB1 ARG 290 HA -0.14 0.18 0.92 -0.75 4.34 4.55 1daoB1 ARG 290 HB2 -0.37 0.04 -0.00 -0.04 1.90 1.53 1daoB1 ARG 290 HB3 -1.21 -0.06 0.13 -0.04 1.80 0.62 1daoB1 ARG 290 HG2 -0.30 -0.09 -0.27 -0.04 1.67 0.97 1daoB1 ARG 290 HG3 -0.17 0.02 -0.08 -0.04 1.67 1.41 1daoB1 ARG 290 HD2 -0.16 0.02 -0.06 -0.04 3.22 2.98 1daoB1 ARG 290 HD3 -0.33 -0.02 -0.07 -0.04 3.22 2.75 1daoB1 LEU 291 H -0.01 0.29 -0.13 -0.55 8.37 7.98 1daoB1 LEU 291 HA -0.01 0.58 0.68 -0.75 4.35 4.85 1daoB1 LEU 291 HB2 -0.07 -0.03 -0.05 -0.04 1.64 1.45 1daoB1 LEU 291 HB3 0.03 -0.08 -0.17 -0.04 1.64 1.38 1daoB1 LEU 291 HG 0.03 -0.04 -0.01 -0.04 1.64 1.58 1daoB1 LEU 291 HD13 -0.03 0.04 -0.28 -0.04 0.93 0.61 1daoB1 LEU 291 HD23 -0.55 -0.02 -0.04 -0.04 0.89 0.25 1daoB1 GLU 292 H 0.07 0.31 0.17 -0.55 8.60 8.61 1daoB1 GLU 292 HA 0.05 0.09 0.59 -0.75 4.29 4.27 1daoB1 GLU 292 HB2 0.05 0.04 0.13 -0.04 2.09 2.27 1daoB1 GLU 292 HB3 0.05 0.03 -0.21 -0.04 1.99 1.82 1daoB1 GLU 292 HG2 0.11 -0.14 -0.10 -0.04 2.34 2.17 1daoB1 GLU 292 HG3 0.10 0.22 -0.24 -0.04 2.34 2.38 1daoB1 ARG 293 H 0.04 0.11 0.19 -0.55 8.46 8.24 1daoB1 ARG 293 HA -0.02 0.32 0.84 -0.75 4.34 4.72 1daoB1 ARG 293 HB2 0.00 -0.03 0.10 -0.04 1.90 1.94 1daoB1 ARG 293 HB3 0.01 -0.03 0.13 -0.04 1.80 1.87 1daoB1 ARG 293 HG2 -0.02 -0.05 -0.08 -0.04 1.67 1.48 1daoB1 ARG 293 HG3 -0.03 0.12 0.10 -0.04 1.67 1.82 1daoB1 ARG 293 HD2 -0.02 0.04 -0.08 -0.04 3.22 3.12 1daoB1 ARG 293 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 1daoB1 GLU 294 H -0.05 0.63 0.31 -0.55 8.60 8.95 1daoB1 GLU 294 HA 0.01 0.06 0.65 -0.75 4.29 4.26 1daoB1 GLU 294 HB2 0.17 0.00 -0.27 -0.04 2.09 1.95 1daoB1 GLU 294 HB3 0.00 -0.07 0.01 -0.04 1.99 1.89 1daoB1 GLU 294 HG2 0.02 0.19 0.00 -0.04 2.34 2.52 1daoB1 GLU 294 HG3 0.06 -0.01 0.10 -0.04 2.34 2.45 1daoB1 GLN 295 H -0.02 0.12 0.17 -0.55 8.47 8.18 1daoB1 GLN 295 HA -0.05 0.20 0.83 -0.75 4.36 4.59 1daoB1 GLN 295 HB2 -0.04 -0.02 0.04 -0.04 2.15 2.08 1daoB1 GLN 295 HB3 -0.05 0.01 0.03 -0.04 2.02 1.98 1daoB1 GLN 295 HG2 -0.04 0.00 -0.07 -0.04 2.40 2.26 1daoB1 GLN 295 HG3 -0.03 -0.03 0.02 -0.04 2.39 2.31 1daoB1 GLN 295 HE21 -0.03 0.04 -0.04 -0.04 6.97 6.90 1daoB1 GLN 295 HE22 -0.03 -0.03 -0.04 -0.04 7.69 7.55 1daoB1 LEU 296 H -0.08 0.51 0.33 -0.55 8.37 8.59 1daoB1 LEU 296 HA -0.20 0.11 0.87 -0.75 4.35 4.38 1daoB1 LEU 296 HB2 -0.09 0.04 0.07 -0.04 1.64 1.62 1daoB1 LEU 296 HB3 -0.61 -0.01 -0.08 -0.04 1.64 0.90 1daoB1 LEU 296 HG -0.06 0.05 -0.36 -0.04 1.64 1.23 1daoB1 LEU 296 HD13 0.18 -0.02 -0.10 -0.04 0.93 0.95 1daoB1 LEU 296 HD23 -0.03 0.14 0.02 -0.04 0.89 0.97 1daoB1 ARG 297 H -0.29 0.16 0.11 -0.55 8.46 7.89 1daoB1 ARG 297 HA -0.15 0.16 0.59 -0.75 4.34 4.19 1daoB1 ARG 297 HB2 -0.13 -0.03 0.08 -0.04 1.90 1.77 1daoB1 ARG 297 HB3 -0.08 0.09 -0.10 -0.04 1.80 1.68 1daoB1 ARG 297 HG2 -0.08 0.00 -0.14 -0.04 1.67 1.41 1daoB1 ARG 297 HG3 -0.10 -0.04 -0.04 -0.04 1.67 1.45 1daoB1 ARG 297 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.09 1daoB1 ARG 297 HD3 -0.04 0.05 -0.07 -0.04 3.22 3.12 1daoB1 PHE 298 H 0.02 0.69 0.07 -0.55 8.34 8.56 1daoB1 PHE 298 HA 0.02 0.06 0.77 -0.75 4.62 4.72 1daoB1 PHE 298 HB2 0.02 0.14 0.11 -0.04 3.15 3.38 1daoB1 PHE 298 HB3 0.02 -0.06 -0.01 -0.04 3.06 2.97 1daoB1 PHE 298 HD2 0.03 0.07 -0.05 -0.04 7.28 7.29 1daoB1 PHE 298 HE2 0.07 0.01 -0.12 -0.04 7.38 7.30 1daoB1 PHE 298 HZ 0.13 -0.08 -0.11 -0.04 7.32 7.23 1daoB1 GLY 299 H 0.11 0.14 0.06 -0.55 8.43 8.20 1daoB1 GLY 299 HA2 0.06 0.04 0.31 -0.51 4.01 3.90 1daoB1 GLY 299 HA3 0.07 0.08 0.61 -0.51 4.01 4.26 1daoB1 SER 300 H 0.04 0.16 0.17 -0.55 8.46 8.28 1daoB1 SER 300 HA 0.02 0.16 0.71 -0.75 4.49 4.62 1daoB1 SER 300 HB2 0.02 0.02 0.10 -0.04 3.95 4.05 1daoB1 SER 300 HB3 0.01 0.03 0.18 -0.04 3.93 4.11 1daoB1 SER 301 H 0.06 0.34 -0.40 -0.55 8.46 7.92 1daoB1 SER 301 HA 0.02 0.20 1.18 -0.75 4.49 5.14 1daoB1 SER 301 HB2 0.04 0.13 -0.00 -0.04 3.95 4.08 1daoB1 SER 301 HB3 0.04 -0.07 -0.09 -0.04 3.93 3.76 1daoB1 ASN 302 H 0.01 0.15 0.14 -0.55 8.53 8.28 1daoB1 ASN 302 HA -0.03 0.09 0.62 -0.75 4.76 4.69 1daoB1 ASN 302 HB2 -0.02 0.03 0.08 -0.04 2.88 2.93 1daoB1 ASN 302 HB3 -0.03 -0.01 -0.07 -0.04 2.79 2.64 1daoB1 ASN 302 HD21 -0.03 -0.02 -0.07 -0.04 7.03 6.88 1daoB1 ASN 302 HD22 -0.03 0.04 -0.04 -0.04 7.74 7.68 1daoB1 THR 303 H -0.03 0.30 0.31 -0.55 8.28 8.30 1daoB1 THR 303 HA 0.03 0.29 0.92 -0.75 4.39 4.88 1daoB1 THR 303 HB 0.19 -0.09 0.05 -0.04 4.32 4.43 1daoB1 THR 303 HG23 0.07 0.03 -0.19 -0.04 1.22 1.09 1daoB1 GLU 304 H -0.01 0.52 0.28 -0.55 8.60 8.85 1daoB1 GLU 304 HA -0.05 0.10 1.07 -0.75 4.29 4.65 1daoB1 GLU 304 HB2 -0.04 0.15 0.24 -0.04 2.09 2.40 1daoB1 GLU 304 HB3 -0.05 -0.01 -0.01 -0.04 1.99 1.89 1daoB1 GLU 304 HG2 -0.04 -0.06 -0.12 -0.04 2.34 2.07 1daoB1 GLU 304 HG3 -0.06 0.07 -0.01 -0.04 2.34 2.29 1daoB1 VAL 305 H -0.10 0.74 0.45 -0.55 8.24 8.78 1daoB1 VAL 305 HA -0.18 0.25 1.21 -0.75 4.13 4.66 1daoB1 VAL 305 HB -0.26 0.19 0.13 -0.04 2.12 2.14 1daoB1 VAL 305 HG13 -0.81 -0.05 -0.27 -0.04 0.97 -0.20 1daoB1 VAL 305 HG23 -0.35 -0.02 -0.20 -0.04 0.95 0.34 1daoB1 ILE 306 H -0.21 0.67 0.32 -0.55 8.25 8.48 1daoB1 ILE 306 HA -0.11 0.21 1.01 -0.75 4.18 4.54 1daoB1 ILE 306 HB -0.03 -0.07 0.09 -0.04 1.89 1.84 1daoB1 ILE 306 HG12 -0.03 0.07 -0.36 -0.04 1.49 1.13 1daoB1 ILE 306 HG13 -0.01 0.09 -0.29 -0.04 1.21 0.95 1daoB1 ILE 306 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.75 1daoB1 ILE 306 HD13 0.08 -0.01 -0.18 -0.04 0.88 0.74 1daoB1 HIS 307 H -0.01 0.74 0.24 -0.55 8.41 8.84 1daoB1 HIS 307 HA 0.10 0.09 0.88 -0.75 4.63 4.95 1daoB1 HIS 307 HB2 -0.03 -0.08 0.04 -0.04 3.26 3.15 1daoB1 HIS 307 HB3 -0.03 0.00 -0.06 -0.04 3.20 3.07 1daoB1 HIS 307 HD2 0.00 0.13 -0.16 -0.04 6.97 6.89 1daoB1 HIS 307 HE1 0.01 0.02 -0.13 -0.04 7.75 7.61 1daoB1 ASN 308 H 0.30 0.45 0.13 -0.55 8.53 8.86 1daoB1 ASN 308 HA 0.02 0.17 0.76 -0.75 4.76 4.96 1daoB1 ASN 308 HB2 0.03 0.09 -0.34 -0.04 2.88 2.62 1daoB1 ASN 308 HB3 0.11 -0.07 -0.00 -0.04 2.79 2.79 1daoB1 ASN 308 HD21 -0.11 -0.07 -0.22 -0.04 7.03 6.59 1daoB1 ASN 308 HD22 -0.06 0.06 -0.18 -0.04 7.74 7.52 1daoB1 TYR 309 H -0.24 0.80 0.29 -0.55 8.29 8.58 1daoB1 TYR 309 HA 0.17 -0.02 0.62 -0.75 4.56 4.57 1daoB1 TYR 309 HB2 0.10 -0.14 0.16 -0.04 3.06 3.13 1daoB1 TYR 309 HB3 0.14 0.12 -0.17 -0.04 2.98 3.04 1daoB1 TYR 309 HD2 0.11 0.01 -0.23 -0.04 7.15 6.99 1daoB1 TYR 309 HE2 -0.02 0.04 -0.09 -0.04 6.85 6.74 1daoB1 GLY 310 H 0.20 -0.02 0.18 -0.55 8.43 8.24 1daoB1 GLY 310 HA2 0.08 0.21 0.27 -0.51 4.01 4.06 1daoB1 GLY 310 HA3 0.02 0.19 0.59 -0.51 4.01 4.30 1daoB1 HIS 311 H 0.11 -0.06 0.07 -0.55 8.41 7.99 1daoB1 HIS 311 HA -0.02 0.23 0.50 -0.75 4.63 4.58 1daoB1 HIS 311 HB2 -0.05 -0.08 0.02 -0.04 3.26 3.10 1daoB1 HIS 311 HB3 0.01 0.01 -0.07 -0.04 3.20 3.11 1daoB1 HIS 311 HD2 0.17 0.05 -0.19 -0.04 6.97 6.95 1daoB1 HIS 311 HE1 0.06 0.19 -0.52 -0.04 7.75 7.44 1daoB1 GLY 312 H -0.09 0.53 -0.71 -0.55 8.43 7.61 1daoB1 GLY 312 HA2 -0.05 -0.01 -0.32 -0.51 4.01 3.12 1daoB1 GLY 312 HA3 -0.11 0.04 0.12 -0.51 4.01 3.55 1daoB1 GLY 313 H -0.01 0.18 0.06 -0.55 8.43 8.11 1daoB1 GLY 313 HA2 -0.09 0.13 0.78 -0.51 4.01 4.31 1daoB1 GLY 313 HA3 0.23 0.10 0.37 -0.51 4.01 4.20 1daoB1 TYR 314 H -0.69 0.68 -0.14 -0.55 8.29 7.59 1daoB1 TYR 314 HA -0.21 0.23 0.79 -0.75 4.56 4.62 1daoB1 TYR 314 HB2 -0.27 -0.07 0.10 -0.04 3.06 2.79 1daoB1 TYR 314 HB3 -0.41 0.14 -0.03 -0.04 2.98 2.64 1daoB1 TYR 314 HD2 -0.63 -0.04 -0.22 -0.04 7.15 6.22 1daoB1 TYR 314 HE2 0.12 0.00 -0.10 -0.04 6.85 6.83 1daoB1 GLY 315 H -0.13 0.25 -0.09 -0.55 8.43 7.91 1daoB1 GLY 315 HA2 0.02 0.06 0.27 -0.51 4.01 3.85 1daoB1 GLY 315 HA3 -0.03 -0.01 0.25 -0.51 4.01 3.71 1daoB1 LEU 316 H -0.03 0.12 -0.29 -0.55 8.37 7.62 1daoB1 LEU 316 HA 0.04 0.06 0.45 -0.75 4.35 4.15 1daoB1 LEU 316 HB2 -0.04 0.02 -0.01 -0.04 1.64 1.56 1daoB1 LEU 316 HB3 0.00 0.15 -0.15 -0.04 1.64 1.60 1daoB1 LEU 316 HG -0.04 -0.17 -0.02 -0.04 1.64 1.37 1daoB1 LEU 316 HD13 -0.06 0.08 -0.01 -0.04 0.93 0.89 1daoB1 LEU 316 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 1daoB1 THR 317 H -0.08 0.01 -0.24 -0.55 8.28 7.43 1daoB1 THR 317 HA -0.24 0.08 0.24 -0.75 4.39 3.72 1daoB1 THR 317 HB -0.31 0.06 0.07 -0.04 4.32 4.09 1daoB1 THR 317 HG23 -1.88 0.01 -0.14 -0.04 1.22 -0.83 1daoB1 ILE 318 H 0.14 0.27 -0.66 -0.55 8.25 7.45 1daoB1 ILE 318 HA 0.25 0.29 0.82 -0.75 4.18 4.79 1daoB1 ILE 318 HB 0.11 -0.01 -0.24 -0.04 1.89 1.71 1daoB1 ILE 318 HG12 0.29 -0.14 0.02 -0.04 1.49 1.62 1daoB1 ILE 318 HG13 0.33 0.03 -0.21 -0.04 1.21 1.31 1daoB1 ILE 318 HG23 0.31 0.02 -0.27 -0.04 0.93 0.95 1daoB1 ILE 318 HD13 0.46 -0.01 -0.08 -0.04 0.88 1.21 1daoB1 HIS 319 H 0.38 0.45 -0.14 -0.55 8.41 8.56 1daoB1 HIS 319 HA -0.07 -0.06 0.12 -0.75 4.63 3.87 1daoB1 HIS 319 HB2 0.08 -0.09 -0.07 -0.04 3.26 3.14 1daoB1 HIS 319 HB3 0.08 0.27 0.20 -0.04 3.20 3.70 1daoB1 HIS 319 HD2 0.46 -0.02 -0.13 -0.04 6.97 7.23 1daoB1 HIS 319 HE1 0.16 0.07 -0.06 -0.04 7.75 7.89 1daoB1 TRP 320 H -0.70 0.21 -0.15 -0.55 7.97 6.78 1daoB1 TRP 320 HA -0.32 0.05 0.24 -0.75 4.62 3.83 1daoB1 TRP 320 HB2 -0.69 0.04 0.05 -0.04 3.23 2.59 1daoB1 TRP 320 HB3 -0.26 0.02 -0.05 -0.04 3.23 2.91 1daoB1 TRP 320 HD1 -0.19 0.03 -0.27 -0.04 7.22 6.76 1daoB1 TRP 320 HE1 -0.24 0.04 -0.08 -0.04 10.20 9.89 1daoB1 TRP 320 HE3 -0.08 -0.09 -0.05 -0.04 7.59 7.33 1daoB1 TRP 320 HZ2 -0.10 0.06 -0.06 -0.04 7.44 7.29 1daoB1 TRP 320 HZ3 0.10 -0.01 -0.02 -0.04 7.13 7.16 1daoB1 TRP 320 HH2 0.05 0.05 -0.07 -0.04 7.19 7.18 1daoB1 GLY 321 H 0.06 0.27 -0.28 -0.55 8.43 7.93 1daoB1 GLY 321 HA2 0.02 0.07 0.33 -0.51 4.01 3.92 1daoB1 GLY 321 HA3 0.13 0.02 0.38 -0.51 4.01 4.03 1daoB1 CYS 322 H -0.40 0.37 -0.11 -0.55 8.50 7.81 1daoB1 CYS 322 HA -1.26 0.02 0.38 -0.75 4.58 2.96 1daoB1 CYS 322 HB2 -0.28 0.15 0.03 -0.04 2.97 2.83 1daoB1 CYS 322 HB3 -0.37 -0.03 -0.07 -0.04 2.97 2.46 1daoB1 ALA 323 H -0.37 0.51 -0.20 -0.55 8.40 7.80 1daoB1 ALA 323 HA -0.27 -0.04 0.23 -0.75 4.34 3.50 1daoB1 ALA 323 HB3 -0.52 0.04 -0.11 -0.04 1.41 0.78 1daoB1 LEU 324 H -0.58 0.45 -0.48 -0.55 8.37 7.21 1daoB1 LEU 324 HA -0.36 0.06 0.34 -0.75 4.35 3.63 1daoB1 LEU 324 HB2 -0.24 0.23 0.20 -0.04 1.64 1.79 1daoB1 LEU 324 HB3 -0.14 -0.06 -0.02 -0.04 1.64 1.38 1daoB1 LEU 324 HG -1.00 0.31 0.05 -0.04 1.64 0.96 1daoB1 LEU 324 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.78 1daoB1 LEU 324 HD23 -0.39 -0.01 -0.06 -0.04 0.89 0.39 1daoB1 GLU 325 H -0.27 0.44 0.04 -0.55 8.60 8.27 1daoB1 GLU 325 HA 0.02 -0.01 0.36 -0.75 4.29 3.90 1daoB1 GLU 325 HB2 -0.11 -0.00 0.14 -0.04 2.09 2.07 1daoB1 GLU 325 HB3 -0.28 0.09 0.14 -0.04 1.99 1.90 1daoB1 GLU 325 HG2 0.19 -0.01 -0.04 -0.04 2.34 2.43 1daoB1 GLU 325 HG3 0.05 -0.03 -0.23 -0.04 2.34 2.08 1daoB1 VAL 326 H -0.18 0.66 -0.25 -0.55 8.24 7.91 1daoB1 VAL 326 HA -0.02 -0.05 0.31 -0.75 4.13 3.62 1daoB1 VAL 326 HB -0.13 0.18 0.03 -0.04 2.12 2.17 1daoB1 VAL 326 HG13 -0.04 -0.01 -0.27 -0.04 0.97 0.61 1daoB1 VAL 326 HG23 -0.09 -0.01 -0.12 -0.04 0.95 0.69 1daoB1 ALA 327 H -0.09 0.52 -0.21 -0.55 8.40 8.08 1daoB1 ALA 327 HA 0.14 -0.01 0.30 -0.75 4.34 4.02 1daoB1 ALA 327 HB3 -0.01 0.05 0.04 -0.04 1.41 1.45 1daoB1 LYS 328 H 0.04 0.56 -0.25 -0.55 8.42 8.21 1daoB1 LYS 328 HA 0.12 0.01 0.33 -0.75 4.32 4.03 1daoB1 LYS 328 HB2 0.04 0.01 0.08 -0.04 1.87 1.97 1daoB1 LYS 328 HB3 0.05 0.31 0.28 -0.04 1.79 2.39 1daoB1 LYS 328 HG2 0.06 -0.04 -0.12 -0.04 1.46 1.32 1daoB1 LYS 328 HG3 0.06 -0.01 0.01 -0.04 1.46 1.48 1daoB1 LYS 328 HD2 0.07 -0.00 -0.02 -0.04 1.69 1.70 1daoB1 LYS 328 HD3 0.09 -0.02 0.03 -0.04 1.68 1.73 1daoB1 LYS 328 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.97 1daoB1 LYS 328 HE3 0.05 0.01 -0.02 -0.04 2.99 3.00 1daoB1 LEU 329 H 0.06 0.63 0.04 -0.55 8.37 8.56 1daoB1 LEU 329 HA 0.03 -0.04 0.32 -0.75 4.35 3.90 1daoB1 LEU 329 HB2 0.05 0.10 0.00 -0.04 1.64 1.76 1daoB1 LEU 329 HB3 0.02 -0.10 -0.00 -0.04 1.64 1.52 1daoB1 LEU 329 HG 0.04 0.35 0.08 -0.04 1.64 2.07 1daoB1 LEU 329 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.79 1daoB1 LEU 329 HD23 0.05 -0.03 -0.03 -0.04 0.89 0.84 1daoB1 PHE 330 H 0.19 0.99 -0.24 -0.55 8.34 8.74 1daoB1 PHE 330 HA -0.08 -0.07 0.31 -0.75 4.62 4.03 1daoB1 PHE 330 HB2 -0.05 -0.07 -0.02 -0.04 3.15 2.97 1daoB1 PHE 330 HB3 0.01 0.30 0.16 -0.04 3.06 3.50 1daoB1 PHE 330 HD2 -0.48 0.02 -0.17 -0.04 7.28 6.61 1daoB1 PHE 330 HE2 -0.43 0.01 -0.15 -0.04 7.38 6.77 1daoB1 PHE 330 HZ -0.16 0.04 -0.15 -0.04 7.32 7.02 1daoB1 GLY 331 H 0.18 0.59 -0.36 -0.55 8.43 8.29 1daoB1 GLY 331 HA2 -0.38 0.01 0.31 -0.51 4.01 3.44 1daoB1 GLY 331 HA3 0.17 0.05 0.31 -0.51 4.01 4.03 1daoB1 LYS 332 H -0.02 0.47 0.01 -0.55 8.42 8.33 1daoB1 LYS 332 HA -0.04 -0.03 0.36 -0.75 4.32 3.85 1daoB1 LYS 332 HB2 -0.04 0.12 0.19 -0.04 1.87 2.10 1daoB1 LYS 332 HB3 -0.03 -0.07 0.05 -0.04 1.79 1.70 1daoB1 LYS 332 HG2 0.02 0.20 0.07 -0.04 1.46 1.71 1daoB1 LYS 332 HG3 0.01 -0.07 0.03 -0.04 1.46 1.38 1daoB1 LYS 332 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 1daoB1 LYS 332 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 1daoB1 LYS 332 HE2 0.03 0.03 -0.03 -0.04 2.99 2.99 1daoB1 LYS 332 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.92 1daoB1 VAL 333 H -0.16 0.71 -0.19 -0.55 8.24 8.05 1daoB1 VAL 333 HA -0.13 -0.09 0.30 -0.75 4.13 3.46 1daoB1 VAL 333 HB -0.37 0.27 0.17 -0.04 2.12 2.14 1daoB1 VAL 333 HG13 -0.26 -0.01 -0.23 -0.04 0.97 0.42 1daoB1 VAL 333 HG23 -0.09 -0.04 -0.01 -0.04 0.95 0.76 1daoB1 LEU 334 H -0.50 0.53 -0.17 -0.55 8.37 7.69 1daoB1 LEU 334 HA -0.28 0.01 0.34 -0.75 4.35 3.67 1daoB1 LEU 334 HB2 -0.29 0.22 0.16 -0.04 1.64 1.68 1daoB1 LEU 334 HB3 -0.22 -0.13 -0.04 -0.04 1.64 1.22 1daoB1 LEU 334 HG -1.22 0.18 0.04 -0.04 1.64 0.59 1daoB1 LEU 334 HD13 -0.64 -0.03 -0.05 -0.04 0.93 0.16 1daoB1 LEU 334 HD23 -0.33 -0.02 -0.03 -0.04 0.89 0.47 1daoB1 GLU 335 H -0.13 0.55 -0.06 -0.55 8.60 8.41 1daoB1 GLU 335 HA -0.05 -0.02 0.44 -0.75 4.29 3.91 1daoB1 GLU 335 HB2 -0.05 0.06 0.21 -0.04 2.09 2.27 1daoB1 GLU 335 HB3 -0.03 -0.07 0.04 -0.04 1.99 1.89 1daoB1 GLU 335 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.26 1daoB1 GLU 335 HG3 -0.04 0.18 -0.08 -0.04 2.34 2.35 1daoB1 GLU 336 H -0.08 0.64 -0.02 -0.55 8.60 8.60 1daoB1 GLU 336 HA -0.04 -0.03 0.37 -0.75 4.29 3.83 1daoB1 GLU 336 HB2 -0.07 0.13 0.09 -0.04 2.09 2.20 1daoB1 GLU 336 HB3 -0.05 -0.09 0.06 -0.04 1.99 1.87 1daoB1 GLU 336 HG2 -0.04 -0.09 0.03 -0.04 2.34 2.20 1daoB1 GLU 336 HG3 -0.07 0.50 0.02 -0.04 2.34 2.76 1daoB1 ARG 337 H -0.10 0.46 -0.29 -0.55 8.46 7.99 1daoB1 ARG 337 HA -0.05 -0.01 0.55 -0.75 4.34 4.08 1daoB1 ARG 337 HB2 -0.10 0.10 0.07 -0.04 1.90 1.93 1daoB1 ARG 337 HB3 -0.06 -0.03 0.12 -0.04 1.80 1.79 1daoB1 ARG 337 HG2 -0.07 -0.09 -0.02 -0.04 1.67 1.45 1daoB1 ARG 337 HG3 -0.11 0.22 0.03 -0.04 1.67 1.76 1daoB1 ARG 337 HD2 -0.11 0.02 -0.06 -0.04 3.22 3.03 1daoB1 ARG 337 HD3 -0.06 -0.03 0.00 -0.04 3.22 3.10 1daoB1 ASN 338 H -0.05 0.58 -0.69 -0.55 8.53 7.81 1daoB1 ASN 338 HA -0.03 0.02 0.39 -0.75 4.76 4.39 1daoB1 ASN 338 HB2 -0.02 0.24 0.03 -0.04 2.88 3.08 1daoB1 ASN 338 HB3 -0.02 -0.13 0.26 -0.04 2.79 2.85 1daoB1 ASN 338 HD21 -0.02 -0.09 -0.02 -0.04 7.03 6.86 1daoB1 ASN 338 HD22 -0.02 0.01 -0.09 -0.04 7.74 7.60 1daoB1 LEU 339 H -0.07 0.80 -0.09 -0.55 8.37 8.47 1daoB1 LEU 339 HA -0.07 -0.01 0.08 -0.75 4.35 3.61 1daoB1 LEU 339 HB2 -0.02 -0.07 -0.54 -0.04 1.64 0.97 1daoB1 LEU 339 HB3 -0.01 0.09 0.20 -0.04 1.64 1.88 1daoB1 LEU 339 HG 0.00 -0.01 0.02 -0.04 1.64 1.61 1daoB1 LEU 339 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 1daoB1 LEU 339 HD23 0.01 0.01 0.02 -0.04 0.89 0.88