============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. HIS 10 0.900 92.779 76.843 -0.888 -99.200 -91.000 TYR 13 0.840 92.416 68.627 3.160 -99.200 -91.000 TYR 15 0.840 99.169 75.584 -1.480 -99.200 -91.000 PHE 17 1.000 103.353 73.909 -10.189 -99.200 -91.000 TRP 18 1.040 109.624 69.759 -6.803 -99.200 -91.000 TRP6 18 1.020 110.247 68.027 -8.307 -99.200 -91.000 PHE 35 1.000 95.029 68.383 -6.347 -99.200 -91.000 TRP 39 1.040 101.145 66.536 -16.759 -99.200 -91.000 TRP6 39 1.020 99.184 65.667 -15.771 -99.200 -91.000 PHE 47 1.000 100.165 69.553 -11.246 -99.200 -91.000 PHE 53 1.000 101.155 64.047 9.207 -99.200 -91.000 HIS 59 0.900 101.820 53.648 10.608 -99.200 -91.000 TYR 69 0.840 90.782 58.510 -4.858 -99.200 -91.000 TYR 73 0.840 95.177 59.975 -13.620 -99.200 -91.000 TYR 80 0.840 103.684 56.909 -11.215 -99.200 -91.000 TYR 84 0.840 105.345 61.791 -3.408 -99.200 -91.000 TRP 86 1.040 108.922 62.601 0.282 -99.200 -91.000 TRP6 86 1.020 110.980 61.748 -0.495 -99.200 -91.000 PHE 94 1.000 104.236 57.482 2.338 -99.200 -91.000 TYR 95 0.840 105.319 57.300 -5.704 -99.200 -91.000 TRP 100 1.040 98.553 52.290 -14.679 -99.200 -91.000 TRP6 100 1.020 97.563 50.958 -13.046 -99.200 -91.000 TRP 103 1.040 105.808 51.355 -16.855 -99.200 -91.000 TRP6 103 1.020 106.909 52.213 -14.925 -99.200 -91.000 TYR 121 0.840 95.437 48.975 -3.596 -99.200 -91.000 TYR 124 0.840 105.469 46.083 -7.420 -99.200 -91.000 TYR 129 0.840 121.486 52.293 -4.903 -99.200 -91.000 PHE 140 1.000 115.016 58.718 -1.858 -99.200 -91.000 TYR 143 0.840 109.386 51.220 2.419 -99.200 -91.000 TRP 144 1.040 107.010 52.143 -5.772 -99.200 -91.000 TRP6 144 1.020 106.179 53.758 -7.267 -99.200 -91.000 HIS 161 0.900 97.388 50.318 0.699 -99.200 -91.000 PHE 162 1.000 101.411 54.922 5.737 -99.200 -91.000 TRP 165 1.040 103.569 49.448 1.965 -99.200 -91.000 TRP6 165 1.020 103.538 51.747 1.845 -99.200 -91.000 TYR 176 0.840 108.188 66.440 4.407 -99.200 -91.000 TYR 185 0.840 109.913 59.902 -16.315 -99.200 -91.000 TYR 194 0.840 85.171 63.967 -8.594 -99.200 -91.000 TYR 216 0.840 68.111 35.469 -8.306 -99.200 -91.000 PHE 224 1.000 72.475 52.418 -0.002 -99.200 -91.000 TYR 230 0.840 68.870 42.069 -6.743 -99.200 -91.000 PHE 238 1.000 79.546 41.791 10.032 -99.200 -91.000 HIS 240 0.900 81.962 42.994 15.631 -99.200 -91.000 PHE 242 1.000 78.552 40.857 18.278 -99.200 -91.000 PHE 249 1.000 73.752 44.295 16.224 -99.200 -91.000 PHE 275 1.000 68.848 46.013 11.093 -99.200 -91.000 TYR 276 0.840 60.166 46.259 10.299 -99.200 -91.000 PHE 277 1.000 66.445 49.726 5.778 -99.200 -91.000 TYR 281 0.840 63.515 59.469 -2.035 -99.200 -91.000 TYR 285 0.840 63.994 49.946 12.109 -99.200 -91.000 HIS 292 0.900 75.559 40.724 21.119 -99.200 -91.000 TRP 310 1.040 59.444 44.223 -0.320 -99.200 -91.000 TRP6 310 1.020 61.228 43.167 0.824 -99.200 -91.000 TYR 313 0.840 68.285 48.780 -4.139 -99.200 -91.000 TYR 316 0.840 76.452 53.182 7.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dckA1 ALA 1 HA -0.00 -0.03 0.27 -0.75 4.34 3.82 2dckA1 ALA 1 HB3 0.04 -0.04 -0.08 -0.04 1.41 1.29 2dckA1 ILE 2 H 0.03 0.71 0.34 -0.55 8.25 8.79 2dckA1 ILE 2 HA -0.09 0.09 0.84 -0.75 4.18 4.26 2dckA1 ILE 2 HB 0.11 -0.02 0.21 -0.04 1.89 2.15 2dckA1 ILE 2 HG12 -0.01 0.01 -0.00 -0.04 1.49 1.45 2dckA1 ILE 2 HG13 -0.04 -0.02 -0.03 -0.04 1.21 1.09 2dckA1 ILE 2 HG23 -0.25 -0.02 -0.06 -0.04 0.93 0.55 2dckA1 ILE 2 HD13 -0.05 -0.01 -0.08 -0.04 0.88 0.71 2dckA1 THR 3 H -0.24 0.10 0.21 -0.55 8.28 7.80 2dckA1 THR 3 HA -0.12 0.33 0.95 -0.75 4.39 4.80 2dckA1 THR 3 HB -0.01 -0.02 0.22 -0.04 4.32 4.47 2dckA1 THR 3 HG23 0.03 0.02 -0.16 -0.04 1.22 1.06 2dckA1 SER 4 H -0.57 0.11 0.15 -0.55 8.46 7.61 2dckA1 SER 4 HA -0.32 0.13 0.37 -0.75 4.49 3.92 2dckA1 SER 4 HB2 -0.11 -0.05 0.16 -0.04 3.95 3.91 2dckA1 SER 4 HB3 -0.13 0.09 0.00 -0.04 3.93 3.85 2dckA1 ASN 5 H -0.07 0.10 0.11 -0.55 8.53 8.13 2dckA1 ASN 5 HA 0.26 0.21 0.26 -0.75 4.76 4.72 2dckA1 ASN 5 HB2 0.02 -0.04 0.15 -0.04 2.88 2.98 2dckA1 ASN 5 HB3 0.13 0.03 0.07 -0.04 2.79 2.98 2dckA1 ASN 5 HD21 -0.44 0.23 0.13 -0.04 7.03 6.92 2dckA1 ASN 5 HD22 0.02 -0.03 0.06 -0.04 7.74 7.76 2dckA1 GLU 6 H 0.19 0.54 0.36 -0.55 8.60 9.14 2dckA1 GLU 6 HA 0.04 0.05 0.71 -0.75 4.29 4.34 2dckA1 GLU 6 HB2 -0.01 0.22 -0.28 -0.04 2.09 1.98 2dckA1 GLU 6 HB3 0.15 -0.10 -0.01 -0.04 1.99 1.99 2dckA1 GLU 6 HG2 0.14 0.00 -0.17 -0.04 2.34 2.27 2dckA1 GLU 6 HG3 0.05 0.01 0.11 -0.04 2.34 2.47 2dckA1 ILE 7 H -0.03 0.30 0.23 -0.55 8.25 8.20 2dckA1 ILE 7 HA -0.23 0.30 0.94 -0.75 4.18 4.43 2dckA1 ILE 7 HB -0.05 -0.05 0.12 -0.04 1.89 1.87 2dckA1 ILE 7 HG12 -0.03 0.05 0.03 -0.04 1.49 1.50 2dckA1 ILE 7 HG13 0.04 -0.00 -0.34 -0.04 1.21 0.86 2dckA1 ILE 7 HG23 -0.11 0.00 -0.08 -0.04 0.93 0.70 2dckA1 ILE 7 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.79 2dckA1 GLY 8 H -0.79 0.63 0.33 -0.55 8.43 8.05 2dckA1 GLY 8 HA2 -0.17 0.06 0.41 -0.51 4.01 3.80 2dckA1 GLY 8 HA3 -0.28 0.06 0.42 -0.51 4.01 3.70 2dckA1 THR 9 H 0.12 0.23 0.22 -0.55 8.28 8.30 2dckA1 THR 9 HA 0.16 0.32 0.99 -0.75 4.39 5.11 2dckA1 THR 9 HB 0.06 -0.03 0.08 -0.04 4.32 4.39 2dckA1 THR 9 HG23 0.04 -0.03 -0.24 -0.04 1.22 0.96 2dckA1 HIS 10 H 0.31 0.86 0.20 -0.55 8.41 9.24 2dckA1 HIS 10 HA 0.10 0.05 0.78 -0.75 4.63 4.80 2dckA1 HIS 10 HB2 -0.06 0.01 -0.12 -0.04 3.26 3.06 2dckA1 HIS 10 HB3 0.04 0.07 0.07 -0.04 3.20 3.33 2dckA1 HIS 10 HD2 -0.02 -0.02 0.06 -0.04 6.97 6.95 2dckA1 HIS 10 HE1 0.01 0.03 -0.42 -0.04 7.75 7.33 2dckA1 ASP 11 H -0.19 0.16 0.12 -0.55 8.40 7.93 2dckA1 ASP 11 HA -0.09 0.02 0.38 -0.75 4.63 4.18 2dckA1 ASP 11 HB2 -0.64 0.02 -0.10 -0.04 2.71 1.96 2dckA1 ASP 11 HB3 -0.06 0.28 0.03 -0.04 2.70 2.90 2dckA1 GLY 12 H 0.03 0.03 -0.14 -0.55 8.43 7.80 2dckA1 GLY 12 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 2dckA1 GLY 12 HA3 0.04 0.12 0.57 -0.51 4.01 4.24 2dckA1 TYR 13 H 0.25 0.50 -0.31 -0.55 8.29 8.18 2dckA1 TYR 13 HA 0.02 0.22 1.03 -0.75 4.56 5.09 2dckA1 TYR 13 HB2 0.12 0.28 0.03 -0.04 3.06 3.45 2dckA1 TYR 13 HB3 0.11 -0.05 -0.05 -0.04 2.98 2.94 2dckA1 TYR 13 HD2 0.06 0.09 -0.16 -0.04 7.15 7.10 2dckA1 TYR 13 HE2 0.05 -0.08 0.04 -0.04 6.85 6.81 2dckA1 ASP 14 H 0.00 0.57 0.40 -0.55 8.40 8.82 2dckA1 ASP 14 HA 0.02 0.20 0.95 -0.75 4.63 5.05 2dckA1 ASP 14 HB2 -0.09 -0.09 0.05 -0.04 2.71 2.54 2dckA1 ASP 14 HB3 -0.11 0.07 0.02 -0.04 2.70 2.64 2dckA1 TYR 15 H -0.03 0.49 0.31 -0.55 8.29 8.51 2dckA1 TYR 15 HA 0.01 0.28 1.07 -0.75 4.56 5.17 2dckA1 TYR 15 HB2 -0.02 0.05 0.05 -0.04 3.06 3.10 2dckA1 TYR 15 HB3 0.06 0.03 -0.06 -0.04 2.98 2.97 2dckA1 TYR 15 HD2 0.08 0.03 -0.34 -0.04 7.15 6.88 2dckA1 TYR 15 HE2 0.06 0.04 -0.34 -0.04 6.85 6.57 2dckA1 GLU 16 H 0.10 0.56 0.25 -0.55 8.60 8.97 2dckA1 GLU 16 HA 0.05 0.28 0.76 -0.75 4.29 4.63 2dckA1 GLU 16 HB2 -0.00 0.03 -0.18 -0.04 2.09 1.90 2dckA1 GLU 16 HB3 0.05 -0.07 -0.13 -0.04 1.99 1.80 2dckA1 GLU 16 HG2 0.16 -0.07 -0.51 -0.04 2.34 1.87 2dckA1 GLU 16 HG3 0.14 0.21 -0.05 -0.04 2.34 2.60 2dckA1 PHE 17 H 0.31 0.53 0.29 -0.55 8.34 8.92 2dckA1 PHE 17 HA 0.01 0.21 0.85 -0.75 4.62 4.93 2dckA1 PHE 17 HB2 0.14 -0.02 0.00 -0.04 3.15 3.23 2dckA1 PHE 17 HB3 0.09 0.01 0.13 -0.04 3.06 3.24 2dckA1 PHE 17 HD2 0.09 -0.08 -0.51 -0.04 7.28 6.74 2dckA1 PHE 17 HE2 0.07 -0.00 -0.44 -0.04 7.38 6.97 2dckA1 PHE 17 HZ 0.04 0.05 -0.26 -0.04 7.32 7.11 2dckA1 TRP 18 H -0.27 0.70 0.22 -0.55 7.97 8.07 2dckA1 TRP 18 HA 0.09 0.07 0.80 -0.75 4.62 4.82 2dckA1 TRP 18 HB2 -0.01 0.03 -0.21 -0.04 3.23 3.00 2dckA1 TRP 18 HB3 -0.11 -0.03 -0.06 -0.04 3.23 2.99 2dckA1 TRP 18 HD1 0.02 0.00 -0.02 -0.04 7.22 7.17 2dckA1 TRP 18 HE1 0.01 -0.02 -0.09 -0.04 10.20 10.06 2dckA1 TRP 18 HE3 -0.12 -0.06 -0.39 -0.04 7.59 6.97 2dckA1 TRP 18 HZ2 0.03 -0.01 -0.15 -0.04 7.44 7.27 2dckA1 TRP 18 HZ3 -0.01 -0.03 -0.28 -0.04 7.13 6.77 2dckA1 TRP 18 HH2 0.05 -0.01 -0.13 -0.04 7.19 7.05 2dckA1 LYS 19 H -0.68 0.22 0.14 -0.55 8.42 7.55 2dckA1 LYS 19 HA -0.90 0.17 0.61 -0.75 4.32 3.44 2dckA1 LYS 19 HB2 -0.34 0.17 0.20 -0.04 1.87 1.86 2dckA1 LYS 19 HB3 -0.44 -0.09 -0.09 -0.04 1.79 1.12 2dckA1 LYS 19 HG2 -0.04 -0.20 -0.06 -0.04 1.46 1.12 2dckA1 LYS 19 HG3 -0.21 0.27 -0.24 -0.04 1.46 1.24 2dckA1 LYS 19 HD2 0.19 -0.09 -0.18 -0.04 1.69 1.57 2dckA1 LYS 19 HD3 0.12 -0.00 -0.07 -0.04 1.68 1.70 2dckA1 LYS 19 HE2 -0.08 -0.02 -0.13 -0.04 2.99 2.71 2dckA1 LYS 19 HE3 0.07 -0.17 -0.32 -0.04 2.99 2.52 2dckA1 ASP 20 H -0.69 0.34 0.22 -0.55 8.40 7.73 2dckA1 ASP 20 HA -0.41 0.14 0.83 -0.75 4.63 4.44 2dckA1 ASP 20 HB2 -0.06 -0.10 0.24 -0.04 2.71 2.75 2dckA1 ASP 20 HB3 -0.12 0.00 0.09 -0.04 2.70 2.64 2dckA1 SER 21 H -0.08 0.06 0.17 -0.55 8.46 8.06 2dckA1 SER 21 HA -0.07 0.08 0.47 -0.75 4.49 4.22 2dckA1 SER 21 HB2 -0.02 -0.03 0.17 -0.04 3.95 4.02 2dckA1 SER 21 HB3 -0.02 0.02 -0.07 -0.04 3.93 3.82 2dckA1 GLY 22 H -0.03 0.09 0.14 -0.55 8.43 8.09 2dckA1 GLY 22 HA2 -0.01 -0.07 0.46 -0.51 4.01 3.88 2dckA1 GLY 22 HA3 -0.02 0.12 0.87 -0.51 4.01 4.48 2dckA1 GLY 23 H 0.01 -0.02 0.22 -0.55 8.43 8.09 2dckA1 GLY 23 HA2 0.03 -0.07 0.41 -0.51 4.01 3.86 2dckA1 GLY 23 HA3 0.05 0.31 0.33 -0.51 4.01 4.19 2dckA1 SER 24 H 0.11 0.46 0.31 -0.55 8.46 8.79 2dckA1 SER 24 HA 0.11 0.22 0.89 -0.75 4.49 4.95 2dckA1 SER 24 HB2 0.11 0.05 0.10 -0.04 3.95 4.16 2dckA1 SER 24 HB3 0.07 0.01 -0.16 -0.04 3.93 3.80 2dckA1 GLY 25 H 0.28 0.38 0.27 -0.55 8.43 8.80 2dckA1 GLY 25 HA2 0.38 0.18 0.71 -0.51 4.01 4.77 2dckA1 GLY 25 HA3 0.41 -0.01 0.40 -0.51 4.01 4.31 2dckA1 SER 26 H 0.41 0.65 0.39 -0.55 8.46 9.37 2dckA1 SER 26 HA 0.32 0.37 0.88 -0.75 4.49 5.31 2dckA1 SER 26 HB2 0.15 -0.01 -0.18 -0.04 3.95 3.87 2dckA1 SER 26 HB3 0.13 -0.09 0.03 -0.04 3.93 3.96 2dckA1 MET 27 H 0.26 0.54 0.31 -0.55 8.47 9.03 2dckA1 MET 27 HA 0.09 0.28 1.13 -0.75 4.52 5.27 2dckA1 MET 27 HB2 0.65 -0.02 -0.08 -0.04 2.15 2.65 2dckA1 MET 27 HB3 0.39 -0.06 0.10 -0.04 2.03 2.42 2dckA1 MET 27 HG2 0.10 0.00 -0.26 -0.04 2.63 2.43 2dckA1 MET 27 HG3 0.13 0.05 -0.03 -0.04 2.56 2.67 2dckA1 MET 27 HE3 -0.51 0.01 -0.16 -0.04 2.10 1.41 2dckA1 THR 28 H 0.09 0.72 0.35 -0.55 8.28 8.89 2dckA1 THR 28 HA -0.01 0.11 0.92 -0.75 4.39 4.66 2dckA1 THR 28 HB 0.04 -0.09 0.12 -0.04 4.32 4.35 2dckA1 THR 28 HG23 0.00 0.02 -0.13 -0.04 1.22 1.07 2dckA1 LEU 29 H -0.14 0.17 0.17 -0.55 8.37 8.03 2dckA1 LEU 29 HA -0.03 0.16 0.71 -0.75 4.35 4.44 2dckA1 LEU 29 HB2 -0.51 -0.06 0.18 -0.04 1.64 1.21 2dckA1 LEU 29 HB3 -1.00 0.11 -0.06 -0.04 1.64 0.64 2dckA1 LEU 29 HG -0.51 0.10 -0.05 -0.04 1.64 1.14 2dckA1 LEU 29 HD13 -0.21 -0.00 -0.22 -0.04 0.93 0.46 2dckA1 LEU 29 HD23 -1.04 -0.02 -0.07 -0.04 0.89 -0.27 2dckA1 ASN 30 H 0.07 0.65 0.25 -0.55 8.53 8.96 2dckA1 ASN 30 HA 0.08 0.09 0.71 -0.75 4.76 4.89 2dckA1 ASN 30 HB2 0.05 0.05 -0.20 -0.04 2.88 2.74 2dckA1 ASN 30 HB3 0.05 -0.13 0.09 -0.04 2.79 2.76 2dckA1 ASN 30 HD21 0.03 -0.03 -0.16 -0.04 7.03 6.83 2dckA1 ASN 30 HD22 0.03 0.03 -0.21 -0.04 7.74 7.55 2dckA1 SER 31 H 0.07 0.04 0.10 -0.55 8.46 8.13 2dckA1 SER 31 HA 0.08 0.03 0.29 -0.75 4.49 4.14 2dckA1 SER 31 HB2 0.03 -0.01 0.08 -0.04 3.95 4.01 2dckA1 SER 31 HB3 0.05 -0.01 0.12 -0.04 3.93 4.05 2dckA1 GLY 32 H 0.03 0.04 0.22 -0.55 8.43 8.18 2dckA1 GLY 32 HA2 0.10 0.18 0.49 -0.51 4.01 4.26 2dckA1 GLY 32 HA3 -0.03 -0.07 0.51 -0.51 4.01 3.91 2dckA1 GLY 33 H -0.47 0.11 0.29 -0.55 8.43 7.81 2dckA1 GLY 33 HA2 -0.99 0.05 0.44 -0.51 4.01 3.01 2dckA1 GLY 33 HA3 -0.82 0.13 0.46 -0.51 4.01 3.28 2dckA1 THR 34 H -0.06 0.46 -0.46 -0.55 8.28 7.67 2dckA1 THR 34 HA -0.05 0.10 0.55 -0.75 4.39 4.24 2dckA1 THR 34 HB -0.04 0.25 0.12 -0.04 4.32 4.61 2dckA1 THR 34 HG23 -0.04 -0.03 -0.24 -0.04 1.22 0.88 2dckA1 PHE 35 H -0.24 0.53 0.37 -0.55 8.34 8.44 2dckA1 PHE 35 HA -0.02 0.03 0.81 -0.75 4.62 4.69 2dckA1 PHE 35 HB2 -0.00 0.10 0.03 -0.04 3.15 3.24 2dckA1 PHE 35 HB3 -0.00 0.10 -0.26 -0.04 3.06 2.86 2dckA1 PHE 35 HD2 -0.00 0.12 -0.36 -0.04 7.28 6.99 2dckA1 PHE 35 HE2 0.04 0.02 -0.13 -0.04 7.38 7.27 2dckA1 PHE 35 HZ 0.06 0.01 -0.16 -0.04 7.32 7.19 2dckA1 SER 36 H 0.13 0.60 0.40 -0.55 8.46 9.04 2dckA1 SER 36 HA -0.04 0.14 1.08 -0.75 4.49 4.91 2dckA1 SER 36 HB2 0.02 0.11 0.27 -0.04 3.95 4.30 2dckA1 SER 36 HB3 0.01 -0.05 0.08 -0.04 3.93 3.93 2dckA1 ALA 37 H 0.02 0.71 0.45 -0.55 8.40 9.02 2dckA1 ALA 37 HA -0.15 0.31 1.16 -0.75 4.34 4.91 2dckA1 ALA 37 HB3 -0.79 -0.01 -0.13 -0.04 1.41 0.44 2dckA1 GLN 38 H -0.04 0.69 0.42 -0.55 8.47 8.99 2dckA1 GLN 38 HA 0.10 0.23 1.02 -0.75 4.36 4.94 2dckA1 GLN 38 HB2 0.05 -0.05 -0.09 -0.04 2.15 2.03 2dckA1 GLN 38 HB3 0.11 -0.05 0.00 -0.04 2.02 2.04 2dckA1 GLN 38 HG2 -0.02 0.06 0.04 -0.04 2.40 2.44 2dckA1 GLN 38 HG3 -0.02 0.01 0.09 -0.04 2.39 2.43 2dckA1 GLN 38 HE21 -0.00 -0.02 -0.06 -0.04 6.97 6.85 2dckA1 GLN 38 HE22 -0.03 0.02 -0.05 -0.04 7.69 7.58 2dckA1 TRP 39 H -0.05 0.67 0.36 -0.55 7.97 8.41 2dckA1 TRP 39 HA 0.14 0.22 0.82 -0.75 4.62 5.04 2dckA1 TRP 39 HB2 0.12 0.12 0.05 -0.04 3.23 3.48 2dckA1 TRP 39 HB3 0.36 0.01 -0.20 -0.04 3.23 3.36 2dckA1 TRP 39 HD1 0.05 0.12 -0.39 -0.04 7.22 6.97 2dckA1 TRP 39 HE1 0.06 -0.00 -0.55 -0.04 10.20 9.67 2dckA1 TRP 39 HE3 0.08 -0.08 -0.49 -0.04 7.59 7.06 2dckA1 TRP 39 HZ2 0.09 0.04 -0.27 -0.04 7.44 7.25 2dckA1 TRP 39 HZ3 0.08 -0.00 -0.54 -0.04 7.13 6.63 2dckA1 TRP 39 HH2 0.14 0.03 -0.32 -0.04 7.19 7.01 2dckA1 SER 40 H 0.22 0.65 0.28 -0.55 8.46 9.06 2dckA1 SER 40 HA -0.05 0.02 0.80 -0.75 4.49 4.50 2dckA1 SER 40 HB2 0.00 0.01 -0.00 -0.04 3.95 3.92 2dckA1 SER 40 HB3 -0.05 0.05 0.11 -0.04 3.93 3.99 2dckA1 ASN 41 H 0.04 0.18 0.03 -0.55 8.53 8.23 2dckA1 ASN 41 HA 0.03 0.05 0.28 -0.75 4.76 4.36 2dckA1 ASN 41 HB2 0.03 0.07 -0.26 -0.04 2.88 2.68 2dckA1 ASN 41 HB3 0.01 0.00 0.12 -0.04 2.79 2.89 2dckA1 ASN 41 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.98 2dckA1 ASN 41 HD22 -0.00 0.05 -0.00 -0.04 7.74 7.75 2dckA1 VAL 42 H 0.16 0.33 -0.01 -0.55 8.24 8.17 2dckA1 VAL 42 HA 0.04 0.36 0.54 -0.75 4.13 4.32 2dckA1 VAL 42 HB -0.00 0.02 -0.30 -0.04 2.12 1.80 2dckA1 VAL 42 HG13 0.19 -0.00 -0.23 -0.04 0.97 0.88 2dckA1 VAL 42 HG23 0.13 0.01 -0.48 -0.04 0.95 0.57 2dckA1 ASN 43 H -0.02 0.34 0.04 -0.55 8.53 8.34 2dckA1 ASN 43 HA -0.10 0.12 1.03 -0.75 4.76 5.05 2dckA1 ASN 43 HB2 -0.01 0.09 0.17 -0.04 2.88 3.08 2dckA1 ASN 43 HB3 0.02 -0.02 0.02 -0.04 2.79 2.77 2dckA1 ASN 43 HD21 -0.02 -0.08 0.01 -0.04 7.03 6.89 2dckA1 ASN 43 HD22 -0.02 0.50 0.23 -0.04 7.74 8.40 2dckA1 ASN 44 H -0.02 0.18 0.12 -0.55 8.53 8.27 2dckA1 ASN 44 HA 0.14 0.35 0.88 -0.75 4.76 5.38 2dckA1 ASN 44 HB2 0.25 -0.12 0.08 -0.04 2.88 3.04 2dckA1 ASN 44 HB3 0.42 0.06 -0.06 -0.04 2.79 3.17 2dckA1 ASN 44 HD21 0.30 0.04 -0.11 -0.04 7.03 7.22 2dckA1 ASN 44 HD22 0.20 -0.08 -0.08 -0.04 7.74 7.75 2dckA1 ILE 45 H -0.08 0.62 0.24 -0.55 8.25 8.48 2dckA1 ILE 45 HA -0.28 0.26 0.80 -0.75 4.18 4.20 2dckA1 ILE 45 HB -0.29 0.02 -0.22 -0.04 1.89 1.36 2dckA1 ILE 45 HG12 -1.46 -0.02 -0.22 -0.04 1.49 -0.26 2dckA1 ILE 45 HG13 -0.82 0.15 0.02 -0.04 1.21 0.52 2dckA1 ILE 45 HG23 -0.59 -0.01 -0.18 -0.04 0.93 0.10 2dckA1 ILE 45 HD13 -0.41 -0.00 -0.18 -0.04 0.88 0.25 2dckA1 LEU 46 H -0.39 0.76 0.30 -0.55 8.37 8.50 2dckA1 LEU 46 HA -0.27 0.25 0.80 -0.75 4.35 4.37 2dckA1 LEU 46 HB2 0.05 -0.03 -0.05 -0.04 1.64 1.57 2dckA1 LEU 46 HB3 -0.16 0.00 -0.16 -0.04 1.64 1.29 2dckA1 LEU 46 HG -0.22 0.05 -0.02 -0.04 1.64 1.41 2dckA1 LEU 46 HD13 0.02 -0.04 -0.46 -0.04 0.93 0.41 2dckA1 LEU 46 HD23 -0.77 -0.01 -0.20 -0.04 0.89 -0.12 2dckA1 PHE 47 H -0.04 0.66 0.29 -0.55 8.34 8.70 2dckA1 PHE 47 HA -0.16 0.26 0.90 -0.75 4.62 4.86 2dckA1 PHE 47 HB2 0.05 -0.08 0.09 -0.04 3.15 3.17 2dckA1 PHE 47 HB3 -0.16 0.03 -0.03 -0.04 3.06 2.86 2dckA1 PHE 47 HD2 -0.14 0.05 -0.11 -0.04 7.28 7.04 2dckA1 PHE 47 HE2 -0.27 -0.02 -0.31 -0.04 7.38 6.74 2dckA1 PHE 47 HZ 0.06 0.06 -0.17 -0.04 7.32 7.23 2dckA1 ARG 48 H -0.13 0.49 0.26 -0.55 8.46 8.53 2dckA1 ARG 48 HA -0.15 0.21 0.78 -0.75 4.34 4.43 2dckA1 ARG 48 HB2 0.07 0.03 -0.16 -0.04 1.90 1.80 2dckA1 ARG 48 HB3 0.03 -0.01 -0.37 -0.04 1.80 1.40 2dckA1 ARG 48 HG2 0.02 0.06 -0.11 -0.04 1.67 1.60 2dckA1 ARG 48 HG3 0.05 -0.01 -0.35 -0.04 1.67 1.33 2dckA1 ARG 48 HD2 0.16 0.03 -0.31 -0.04 3.22 3.06 2dckA1 ARG 48 HD3 0.02 -0.03 -0.34 -0.04 3.22 2.83 2dckA1 LYS 49 H 0.11 0.55 0.22 -0.55 8.42 8.74 2dckA1 LYS 49 HA 0.13 0.21 0.69 -0.75 4.32 4.60 2dckA1 LYS 49 HB2 0.25 -0.01 -0.03 -0.04 1.87 2.04 2dckA1 LYS 49 HB3 0.17 -0.00 0.07 -0.04 1.79 1.98 2dckA1 LYS 49 HG2 0.24 -0.03 -0.15 -0.04 1.46 1.48 2dckA1 LYS 49 HG3 0.06 -0.05 -0.09 -0.04 1.46 1.33 2dckA1 LYS 49 HD2 0.24 0.02 -0.49 -0.04 1.69 1.43 2dckA1 LYS 49 HD3 0.04 -0.05 -0.08 -0.04 1.68 1.54 2dckA1 LYS 49 HE2 0.27 -0.04 -0.04 -0.04 2.99 3.15 2dckA1 LYS 49 HE3 0.06 -0.17 -0.08 -0.04 2.99 2.76 2dckA1 GLY 50 H 0.16 0.67 0.17 -0.55 8.43 8.88 2dckA1 GLY 50 HA2 0.30 0.02 0.46 -0.51 4.01 4.27 2dckA1 GLY 50 HA3 0.12 0.10 0.81 -0.51 4.01 4.53 2dckA1 LYS 51 H -0.05 0.69 0.41 -0.55 8.42 8.92 2dckA1 LYS 51 HA -0.25 0.07 1.05 -0.75 4.32 4.44 2dckA1 LYS 51 HB2 -0.26 0.04 -0.06 -0.04 1.87 1.55 2dckA1 LYS 51 HB3 -0.31 -0.05 0.15 -0.04 1.79 1.54 2dckA1 LYS 51 HG2 -0.53 -0.03 -0.09 -0.04 1.46 0.77 2dckA1 LYS 51 HG3 -1.58 -0.00 -0.45 -0.04 1.46 -0.62 2dckA1 LYS 51 HD2 -0.43 0.12 0.09 -0.04 1.69 1.44 2dckA1 LYS 51 HD3 -0.30 0.03 0.11 -0.04 1.68 1.48 2dckA1 LYS 51 HE2 -0.13 -0.01 0.01 -0.04 2.99 2.82 2dckA1 LYS 51 HE3 -0.21 -0.05 -0.03 -0.04 2.99 2.66 2dckA1 LYS 52 H -0.33 0.15 0.20 -0.55 8.42 7.89 2dckA1 LYS 52 HA -0.39 0.21 0.95 -0.75 4.32 4.34 2dckA1 LYS 52 HB2 -0.26 -0.07 0.14 -0.04 1.87 1.64 2dckA1 LYS 52 HB3 -0.36 0.10 0.06 -0.04 1.79 1.55 2dckA1 LYS 52 HG2 -0.52 0.09 0.07 -0.04 1.46 1.05 2dckA1 LYS 52 HG3 -0.22 -0.08 -0.13 -0.04 1.46 0.98 2dckA1 LYS 52 HD2 -0.18 -0.01 -0.05 -0.04 1.69 1.40 2dckA1 LYS 52 HD3 -0.29 0.03 -0.03 -0.04 1.68 1.35 2dckA1 LYS 52 HE2 -0.03 -0.01 -0.09 -0.04 2.99 2.82 2dckA1 LYS 52 HE3 -0.09 -0.02 -0.11 -0.04 2.99 2.73 2dckA1 PHE 53 H -0.09 0.61 0.16 -0.55 8.34 8.47 2dckA1 PHE 53 HA -0.06 0.17 0.82 -0.75 4.62 4.79 2dckA1 PHE 53 HB2 -0.02 0.15 -0.18 -0.04 3.15 3.05 2dckA1 PHE 53 HB3 -0.01 -0.16 0.07 -0.04 3.06 2.92 2dckA1 PHE 53 HD2 -0.00 -0.04 -0.32 -0.04 7.28 6.87 2dckA1 PHE 53 HE2 0.04 -0.00 -0.16 -0.04 7.38 7.21 2dckA1 PHE 53 HZ 0.03 -0.00 -0.13 -0.04 7.32 7.18 2dckA1 ASP 54 H 0.15 0.09 0.13 -0.55 8.40 8.22 2dckA1 ASP 54 HA 0.03 0.23 0.47 -0.75 4.63 4.61 2dckA1 ASP 54 HB2 0.02 0.05 0.13 -0.04 2.71 2.87 2dckA1 ASP 54 HB3 0.03 0.02 0.04 -0.04 2.70 2.75 2dckA1 GLU 55 H 0.11 0.11 -0.17 -0.55 8.60 8.10 2dckA1 GLU 55 HA 0.08 0.21 0.06 -0.75 4.29 3.89 2dckA1 GLU 55 HB2 0.04 0.19 -0.09 -0.04 2.09 2.19 2dckA1 GLU 55 HB3 0.04 -0.05 0.02 -0.04 1.99 1.96 2dckA1 GLU 55 HG2 0.23 0.00 -0.12 -0.04 2.34 2.41 2dckA1 GLU 55 HG3 0.13 0.02 -0.32 -0.04 2.34 2.13 2dckA1 THR 56 H 0.02 -0.06 -0.08 -0.55 8.28 7.61 2dckA1 THR 56 HA 0.00 0.29 0.95 -0.75 4.39 4.87 2dckA1 THR 56 HB -0.00 -0.00 0.13 -0.04 4.32 4.40 2dckA1 THR 56 HG23 0.01 0.07 -0.18 -0.04 1.22 1.08 2dckA1 GLN 57 H -0.03 0.06 0.05 -0.55 8.47 8.01 2dckA1 GLN 57 HA -0.04 0.23 1.00 -0.75 4.36 4.79 2dckA1 GLN 57 HB2 -0.10 -0.04 -0.02 -0.04 2.15 1.95 2dckA1 GLN 57 HB3 -0.08 0.05 -0.11 -0.04 2.02 1.85 2dckA1 GLN 57 HG2 -0.03 0.11 -0.22 -0.04 2.40 2.22 2dckA1 GLN 57 HG3 -0.02 -0.14 -0.28 -0.04 2.39 1.92 2dckA1 GLN 57 HE21 -0.02 0.10 -0.11 -0.04 6.97 6.91 2dckA1 GLN 57 HE22 -0.03 -0.02 -0.13 -0.04 7.69 7.46 2dckA1 THR 58 H -0.07 0.14 0.13 -0.55 8.28 7.94 2dckA1 THR 58 HA -0.06 0.26 0.51 -0.75 4.39 4.35 2dckA1 THR 58 HB -0.14 -0.03 0.14 -0.04 4.32 4.26 2dckA1 THR 58 HG23 -0.06 0.06 -0.00 -0.04 1.22 1.18 2dckA1 HIS 59 H -0.02 0.24 0.15 -0.55 8.41 8.23 2dckA1 HIS 59 HA -0.11 0.14 0.29 -0.75 4.63 4.19 2dckA1 HIS 59 HB2 0.15 0.05 0.04 -0.04 3.26 3.47 2dckA1 HIS 59 HB3 -0.09 0.05 0.07 -0.04 3.20 3.20 2dckA1 HIS 59 HD2 -0.13 0.07 0.03 -0.04 6.97 6.90 2dckA1 HIS 59 HE1 0.02 0.04 -0.08 -0.04 7.75 7.69 2dckA1 GLN 60 H -0.56 0.07 -0.12 -0.55 8.47 7.31 2dckA1 GLN 60 HA -0.15 0.08 0.31 -0.75 4.36 3.85 2dckA1 GLN 60 HB2 -0.21 -0.04 0.04 -0.04 2.15 1.90 2dckA1 GLN 60 HB3 -0.14 0.07 -0.01 -0.04 2.02 1.90 2dckA1 GLN 60 HG2 -0.17 0.07 -0.00 -0.04 2.40 2.25 2dckA1 GLN 60 HG3 -0.33 -0.00 -0.01 -0.04 2.39 2.00 2dckA1 GLN 60 HE21 -0.13 0.04 -0.01 -0.04 6.97 6.84 2dckA1 GLN 60 HE22 -0.13 0.04 -0.02 -0.04 7.69 7.54 2dckA1 GLN 61 H -0.12 0.02 -0.37 -0.55 8.47 7.45 2dckA1 GLN 61 HA -0.06 0.10 0.27 -0.75 4.36 3.92 2dckA1 GLN 61 HB2 -0.08 -0.01 -0.01 -0.04 2.15 2.02 2dckA1 GLN 61 HB3 -0.05 0.06 -0.09 -0.04 2.02 1.90 2dckA1 GLN 61 HG2 -0.05 0.07 -0.01 -0.04 2.40 2.37 2dckA1 GLN 61 HG3 -0.08 -0.09 -0.02 -0.04 2.39 2.17 2dckA1 GLN 61 HE21 -0.03 0.07 0.03 -0.04 6.97 6.99 2dckA1 GLN 61 HE22 -0.04 0.02 0.00 -0.04 7.69 7.63 2dckA1 ILE 62 H -0.09 0.29 -0.32 -0.55 8.25 7.57 2dckA1 ILE 62 HA -0.05 0.03 0.53 -0.75 4.18 3.94 2dckA1 ILE 62 HB -0.16 0.07 0.08 -0.04 1.89 1.85 2dckA1 ILE 62 HG12 -0.27 -0.02 -0.03 -0.04 1.49 1.13 2dckA1 ILE 62 HG13 -0.17 -0.06 -0.07 -0.04 1.21 0.87 2dckA1 ILE 62 HG23 -0.08 0.00 -0.19 -0.04 0.93 0.63 2dckA1 ILE 62 HD13 -0.73 -0.00 -0.14 -0.04 0.88 -0.04 2dckA1 GLY 63 H -0.03 0.26 -0.28 -0.55 8.43 7.83 2dckA1 GLY 63 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 2dckA1 GLY 63 HA3 -0.00 0.14 0.81 -0.51 4.01 4.45 2dckA1 ASN 64 H -0.01 0.07 0.16 -0.55 8.53 8.21 2dckA1 ASN 64 HA -0.01 -0.02 0.34 -0.75 4.76 4.31 2dckA1 ASN 64 HB2 -0.02 0.01 0.14 -0.04 2.88 2.97 2dckA1 ASN 64 HB3 -0.02 0.09 0.12 -0.04 2.79 2.94 2dckA1 ASN 64 HD21 -0.05 -0.05 -0.13 -0.04 7.03 6.76 2dckA1 ASN 64 HD22 -0.03 0.10 -0.24 -0.04 7.74 7.53 2dckA1 MET 65 H -0.07 0.01 0.26 -0.55 8.47 8.13 2dckA1 MET 65 HA 0.00 0.47 1.02 -0.75 4.52 5.25 2dckA1 MET 65 HB2 -0.13 -0.17 0.09 -0.04 2.15 1.91 2dckA1 MET 65 HB3 -0.03 -0.03 -0.05 -0.04 2.03 1.87 2dckA1 MET 65 HG2 0.10 0.04 -0.08 -0.04 2.63 2.64 2dckA1 MET 65 HG3 0.04 0.25 -0.36 -0.04 2.56 2.45 2dckA1 MET 65 HE3 0.12 0.03 -0.05 -0.04 2.10 2.16 2dckA1 SER 66 H 0.00 0.57 0.29 -0.55 8.46 8.77 2dckA1 SER 66 HA -0.05 0.02 1.05 -0.75 4.49 4.76 2dckA1 SER 66 HB2 -0.03 -0.02 -0.19 -0.04 3.95 3.66 2dckA1 SER 66 HB3 -0.01 0.04 0.06 -0.04 3.93 3.98 2dckA1 ILE 67 H 0.01 0.63 0.40 -0.55 8.25 8.75 2dckA1 ILE 67 HA 0.08 0.37 1.17 -0.75 4.18 5.04 2dckA1 ILE 67 HB 0.04 -0.05 0.15 -0.04 1.89 1.99 2dckA1 ILE 67 HG12 0.10 0.05 -0.06 -0.04 1.49 1.54 2dckA1 ILE 67 HG13 0.05 -0.07 -0.29 -0.04 1.21 0.85 2dckA1 ILE 67 HG23 0.10 -0.00 -0.24 -0.04 0.93 0.75 2dckA1 ILE 67 HD13 0.05 -0.00 -0.12 -0.04 0.88 0.76 2dckA1 ASN 68 H 0.10 0.63 0.33 -0.55 8.53 9.04 2dckA1 ASN 68 HA 0.09 0.27 1.08 -0.75 4.76 5.45 2dckA1 ASN 68 HB2 0.04 -0.02 -0.01 -0.04 2.88 2.85 2dckA1 ASN 68 HB3 0.05 -0.01 0.18 -0.04 2.79 2.97 2dckA1 ASN 68 HD21 -0.01 -0.01 -0.08 -0.04 7.03 6.89 2dckA1 ASN 68 HD22 0.01 -0.04 -0.09 -0.04 7.74 7.57 2dckA1 TYR 69 H -0.02 0.73 0.37 -0.55 8.29 8.82 2dckA1 TYR 69 HA -0.06 0.13 0.68 -0.75 4.56 4.56 2dckA1 TYR 69 HB2 -0.08 0.16 0.12 -0.04 3.06 3.21 2dckA1 TYR 69 HB3 -0.01 -0.12 -0.32 -0.04 2.98 2.49 2dckA1 TYR 69 HD2 -0.06 0.02 -0.26 -0.04 7.15 6.81 2dckA1 TYR 69 HE2 -0.01 0.03 -0.39 -0.04 6.85 6.45 2dckA1 GLY 70 H -0.19 0.70 0.39 -0.55 8.43 8.77 2dckA1 GLY 70 HA2 -0.43 0.18 0.82 -0.51 4.01 4.07 2dckA1 GLY 70 HA3 -0.33 -0.01 0.44 -0.51 4.01 3.60 2dckA1 ALA 71 H -0.13 0.76 0.41 -0.55 8.40 8.90 2dckA1 ALA 71 HA -0.45 0.10 1.24 -0.75 4.34 4.48 2dckA1 ALA 71 HB3 -0.01 0.01 -0.11 -0.04 1.41 1.25 2dckA1 THR 72 H 0.15 0.59 0.40 -0.55 8.28 8.88 2dckA1 THR 72 HA 0.17 0.15 0.91 -0.75 4.39 4.86 2dckA1 THR 72 HB 0.13 -0.10 0.26 -0.04 4.32 4.57 2dckA1 THR 72 HG23 0.06 0.01 -0.06 -0.04 1.22 1.20 2dckA1 TYR 73 H 0.18 0.24 0.08 -0.55 8.29 8.24 2dckA1 TYR 73 HA 0.10 0.12 0.89 -0.75 4.56 4.92 2dckA1 TYR 73 HB2 0.09 -0.02 -0.29 -0.04 3.06 2.80 2dckA1 TYR 73 HB3 0.06 0.02 0.11 -0.04 2.98 3.13 2dckA1 TYR 73 HD2 0.12 0.00 -0.08 -0.04 7.15 7.15 2dckA1 TYR 73 HE2 0.20 0.03 -0.30 -0.04 6.85 6.74 2dckA1 ASN 74 H -0.03 0.66 0.15 -0.55 8.53 8.77 2dckA1 ASN 74 HA -0.17 0.21 0.87 -0.75 4.76 4.91 2dckA1 ASN 74 HB2 -0.09 -0.02 0.16 -0.04 2.88 2.89 2dckA1 ASN 74 HB3 -0.12 -0.00 0.12 -0.04 2.79 2.76 2dckA1 ASN 74 HD21 0.01 -0.02 -0.16 -0.04 7.03 6.81 2dckA1 ASN 74 HD22 -0.01 0.00 -0.17 -0.04 7.74 7.52 2dckA1 PRO 75 HA -0.22 0.05 0.79 -0.51 4.44 4.55 2dckA1 PRO 75 HB2 0.10 0.05 -0.21 -0.04 2.28 2.18 2dckA1 PRO 75 HB3 0.13 0.00 -0.09 -0.04 2.02 2.02 2dckA1 PRO 75 HG2 -0.13 0.02 0.05 -0.04 2.03 1.93 2dckA1 PRO 75 HG3 -0.30 0.04 -0.22 -0.04 2.03 1.51 2dckA1 PRO 75 HD2 -0.41 0.20 0.09 -0.04 3.68 3.53 2dckA1 PRO 75 HD3 -1.49 0.05 -0.31 -0.04 3.65 1.86 2dckA1 ASN 76 H -0.21 0.79 0.32 -0.55 8.53 8.88 2dckA1 ASN 76 HA -0.05 0.16 0.89 -0.75 4.76 5.02 2dckA1 ASN 76 HB2 -0.15 0.02 -0.06 -0.04 2.88 2.65 2dckA1 ASN 76 HB3 -0.15 -0.09 0.17 -0.04 2.79 2.68 2dckA1 ASN 76 HD21 -0.05 -0.00 0.00 -0.04 7.03 6.94 2dckA1 ASN 76 HD22 -0.09 -0.03 0.01 -0.04 7.74 7.59 2dckA1 GLY 77 H 0.06 0.23 0.06 -0.55 8.43 8.23 2dckA1 GLY 77 HA2 0.09 0.03 0.37 -0.51 4.01 3.99 2dckA1 GLY 77 HA3 0.10 0.25 1.01 -0.51 4.01 4.86 2dckA1 ASN 78 H 0.16 0.38 0.18 -0.55 8.53 8.70 2dckA1 ASN 78 HA 0.29 -0.11 0.71 -0.75 4.76 4.90 2dckA1 ASN 78 HB2 0.22 -0.02 0.16 -0.04 2.88 3.20 2dckA1 ASN 78 HB3 0.27 0.37 0.23 -0.04 2.79 3.62 2dckA1 ASN 78 HD21 0.37 0.03 -0.07 -0.04 7.03 7.31 2dckA1 ASN 78 HD22 0.16 -0.00 -0.01 -0.04 7.74 7.84 2dckA1 SER 79 H 0.28 0.19 0.34 -0.55 8.46 8.72 2dckA1 SER 79 HA 0.01 0.17 0.64 -0.75 4.49 4.56 2dckA1 SER 79 HB2 0.48 0.04 -0.23 -0.04 3.95 4.19 2dckA1 SER 79 HB3 0.35 -0.09 -0.15 -0.04 3.93 4.00 2dckA1 TYR 80 H 0.07 0.58 0.30 -0.55 8.29 8.69 2dckA1 TYR 80 HA 0.37 0.25 0.93 -0.75 4.56 5.36 2dckA1 TYR 80 HB2 0.19 -0.07 -0.10 -0.04 3.06 3.04 2dckA1 TYR 80 HB3 0.24 0.04 -0.03 -0.04 2.98 3.19 2dckA1 TYR 80 HD2 0.22 0.09 -0.04 -0.04 7.15 7.38 2dckA1 TYR 80 HE2 0.11 0.05 -0.12 -0.04 6.85 6.84 2dckA1 LEU 81 H 0.22 0.91 0.31 -0.55 8.37 9.26 2dckA1 LEU 81 HA -0.08 0.26 1.01 -0.75 4.35 4.78 2dckA1 LEU 81 HB2 -1.24 0.01 -0.06 -0.04 1.64 0.31 2dckA1 LEU 81 HB3 -0.28 -0.13 0.22 -0.04 1.64 1.40 2dckA1 LEU 81 HG -0.18 -0.04 -0.18 -0.04 1.64 1.19 2dckA1 LEU 81 HD13 -0.18 0.03 -0.06 -0.04 0.93 0.67 2dckA1 LEU 81 HD23 -0.12 0.02 -0.01 -0.04 0.89 0.74 2dckA1 THR 82 H 0.03 0.62 0.35 -0.55 8.28 8.73 2dckA1 THR 82 HA 0.08 0.13 1.14 -0.75 4.39 4.98 2dckA1 THR 82 HB 0.26 -0.05 -0.48 -0.04 4.32 4.01 2dckA1 THR 82 HG23 0.28 0.01 -0.31 -0.04 1.22 1.15 2dckA1 VAL 83 H 0.04 0.68 0.41 -0.55 8.24 8.82 2dckA1 VAL 83 HA 0.05 0.17 0.87 -0.75 4.13 4.46 2dckA1 VAL 83 HB 0.03 -0.07 0.16 -0.04 2.12 2.21 2dckA1 VAL 83 HG13 0.13 -0.02 -0.17 -0.04 0.97 0.87 2dckA1 VAL 83 HG23 -0.05 -0.01 0.00 -0.04 0.95 0.85 2dckA1 TYR 84 H 0.11 0.72 0.33 -0.55 8.29 8.89 2dckA1 TYR 84 HA -0.44 0.35 0.88 -0.75 4.56 4.59 2dckA1 TYR 84 HB2 -0.24 0.00 -0.25 -0.04 3.06 2.53 2dckA1 TYR 84 HB3 -0.16 0.01 -0.10 -0.04 2.98 2.70 2dckA1 TYR 84 HD2 -0.94 0.00 -0.20 -0.04 7.15 5.97 2dckA1 TYR 84 HE2 -0.41 -0.02 -0.17 -0.04 6.85 6.21 2dckA1 GLY 85 H -1.78 0.54 0.30 -0.55 8.43 6.94 2dckA1 GLY 85 HA2 -0.57 0.01 0.23 -0.51 4.01 3.18 2dckA1 GLY 85 HA3 -0.57 0.28 0.37 -0.51 4.01 3.58 2dckA1 TRP 86 H 0.05 0.23 0.31 -0.55 7.97 8.01 2dckA1 TRP 86 HA -0.47 0.39 1.14 -0.75 4.62 4.92 2dckA1 TRP 86 HB2 -0.09 -0.12 0.03 -0.04 3.23 3.01 2dckA1 TRP 86 HB3 -0.33 0.17 0.06 -0.04 3.23 3.09 2dckA1 TRP 86 HD1 -0.30 -0.05 -0.23 -0.04 7.22 6.59 2dckA1 TRP 86 HE1 -0.23 0.02 -0.16 -0.04 10.20 9.79 2dckA1 TRP 86 HE3 -0.51 0.14 -0.14 -0.04 7.59 7.05 2dckA1 TRP 86 HZ2 -0.30 0.04 -0.13 -0.04 7.44 7.02 2dckA1 TRP 86 HZ3 -1.42 0.03 -0.18 -0.04 7.13 5.52 2dckA1 TRP 86 HH2 -0.71 0.19 -0.03 -0.04 7.19 6.60 2dckA1 THR 87 H 0.12 0.43 0.31 -0.55 8.28 8.58 2dckA1 THR 87 HA 0.15 0.10 0.49 -0.75 4.39 4.37 2dckA1 THR 87 HB 0.04 0.06 -0.30 -0.04 4.32 4.08 2dckA1 THR 87 HG23 0.03 -0.02 -0.14 -0.04 1.22 1.04 2dckA1 VAL 88 H 0.04 0.71 0.13 -0.55 8.24 8.57 2dckA1 VAL 88 HA -0.04 0.01 0.44 -0.75 4.13 3.78 2dckA1 VAL 88 HB -0.07 -0.05 0.03 -0.04 2.12 1.99 2dckA1 VAL 88 HG13 -0.15 -0.00 -0.23 -0.04 0.97 0.54 2dckA1 VAL 88 HG23 0.01 0.04 -0.13 -0.04 0.95 0.82 2dckA1 ASP 89 H -0.03 0.08 -0.10 -0.55 8.40 7.81 2dckA1 ASP 89 HA -0.01 -0.01 0.29 -0.75 4.63 4.14 2dckA1 ASP 89 HB2 -0.01 0.13 -0.10 -0.04 2.71 2.69 2dckA1 ASP 89 HB3 -0.01 0.03 0.13 -0.04 2.70 2.81 2dckA1 PRO 90 HA 0.00 -0.03 0.27 -0.51 4.44 4.17 2dckA1 PRO 90 HB2 0.02 0.12 -0.33 -0.04 2.28 2.05 2dckA1 PRO 90 HB3 0.02 0.04 -0.03 -0.04 2.02 2.01 2dckA1 PRO 90 HG2 0.04 0.05 -0.28 -0.04 2.03 1.80 2dckA1 PRO 90 HG3 0.04 0.06 -0.11 -0.04 2.03 1.97 2dckA1 PRO 90 HD2 0.02 0.04 -0.19 -0.04 3.68 3.51 2dckA1 PRO 90 HD3 0.02 0.18 0.35 -0.04 3.65 4.16 2dckA1 LEU 91 H 0.00 0.15 0.09 -0.55 8.37 8.07 2dckA1 LEU 91 HA -0.02 0.29 0.51 -0.75 4.35 4.38 2dckA1 LEU 91 HB2 -0.01 -0.06 0.20 -0.04 1.64 1.74 2dckA1 LEU 91 HB3 0.06 0.02 0.10 -0.04 1.64 1.78 2dckA1 LEU 91 HG -0.17 -0.05 0.05 -0.04 1.64 1.43 2dckA1 LEU 91 HD13 -0.26 -0.01 -0.13 -0.04 0.93 0.50 2dckA1 LEU 91 HD23 -0.24 0.01 0.01 -0.04 0.89 0.62 2dckA1 VAL 92 H 0.02 0.46 0.28 -0.55 8.24 8.46 2dckA1 VAL 92 HA -0.14 0.33 0.81 -0.75 4.13 4.38 2dckA1 VAL 92 HB -0.13 -0.18 0.07 -0.04 2.12 1.84 2dckA1 VAL 92 HG13 -0.79 0.01 -0.30 -0.04 0.97 -0.15 2dckA1 VAL 92 HG23 -0.23 0.03 -0.30 -0.04 0.95 0.42 2dckA1 GLU 93 H -0.37 0.53 0.31 -0.55 8.60 8.53 2dckA1 GLU 93 HA -1.72 0.21 0.97 -0.75 4.29 3.00 2dckA1 GLU 93 HB2 -1.90 -0.04 0.05 -0.04 2.09 0.17 2dckA1 GLU 93 HB3 -0.56 -0.01 0.15 -0.04 1.99 1.53 2dckA1 GLU 93 HG2 -1.13 0.05 -0.12 -0.04 2.34 1.09 2dckA1 GLU 93 HG3 -2.32 -0.01 0.03 -0.04 2.34 0.00 2dckA1 PHE 94 H -1.55 0.61 0.32 -0.55 8.34 7.18 2dckA1 PHE 94 HA -0.59 0.37 1.03 -0.75 4.62 4.67 2dckA1 PHE 94 HB2 -0.10 0.01 -0.05 -0.04 3.15 2.97 2dckA1 PHE 94 HB3 -0.37 -0.03 -0.31 -0.04 3.06 2.31 2dckA1 PHE 94 HD2 -0.03 0.02 -0.46 -0.04 7.28 6.77 2dckA1 PHE 94 HE2 0.03 -0.03 -0.42 -0.04 7.38 6.92 2dckA1 PHE 94 HZ 0.15 0.15 -0.06 -0.04 7.32 7.52 2dckA1 TYR 95 H -0.05 0.56 0.31 -0.55 8.29 8.56 2dckA1 TYR 95 HA -0.03 0.34 0.89 -0.75 4.56 5.01 2dckA1 TYR 95 HB2 -0.78 -0.02 0.09 -0.04 3.06 2.32 2dckA1 TYR 95 HB3 -0.17 -0.01 -0.11 -0.04 2.98 2.65 2dckA1 TYR 95 HD2 -0.91 0.04 -0.21 -0.04 7.15 6.02 2dckA1 TYR 95 HE2 -0.23 -0.01 -0.19 -0.04 6.85 6.37 2dckA1 ILE 96 H 0.18 0.65 0.21 -0.55 8.25 8.74 2dckA1 ILE 96 HA 0.16 0.24 0.89 -0.75 4.18 4.71 2dckA1 ILE 96 HB -0.08 -0.12 0.20 -0.04 1.89 1.85 2dckA1 ILE 96 HG12 -0.53 0.03 -0.03 -0.04 1.49 0.91 2dckA1 ILE 96 HG13 0.20 0.00 -0.44 -0.04 1.21 0.93 2dckA1 ILE 96 HG23 -0.53 -0.01 -0.13 -0.04 0.93 0.22 2dckA1 ILE 96 HD13 -0.38 -0.02 -0.11 -0.04 0.88 0.32 2dckA1 VAL 97 H 0.28 0.78 0.29 -0.55 8.24 9.04 2dckA1 VAL 97 HA 0.21 0.09 0.68 -0.75 4.13 4.36 2dckA1 VAL 97 HB 0.20 -0.04 0.24 -0.04 2.12 2.49 2dckA1 VAL 97 HG13 0.29 -0.01 -0.09 -0.04 0.97 1.12 2dckA1 VAL 97 HG23 0.16 0.00 -0.12 -0.04 0.95 0.96 2dckA1 ASP 98 H 0.18 0.51 0.53 -0.55 8.40 9.07 2dckA1 ASP 98 HA 0.28 0.14 1.07 -0.75 4.63 5.37 2dckA1 ASP 98 HB2 0.13 -0.02 0.11 -0.04 2.71 2.89 2dckA1 ASP 98 HB3 0.19 0.26 -0.02 -0.04 2.70 3.09 2dckA1 SER 99 H 0.14 0.32 0.42 -0.55 8.46 8.79 2dckA1 SER 99 HA -0.18 0.19 0.53 -0.75 4.49 4.28 2dckA1 SER 99 HB2 -0.01 0.24 0.00 -0.04 3.95 4.14 2dckA1 SER 99 HB3 -0.10 -0.07 0.01 -0.04 3.93 3.73 2dckA1 TRP 100 H -0.31 0.32 0.22 -0.55 7.97 7.65 2dckA1 TRP 100 HA 0.43 0.06 0.67 -0.75 4.62 5.03 2dckA1 TRP 100 HB2 0.28 0.11 0.20 -0.04 3.23 3.77 2dckA1 TRP 100 HB3 0.23 -0.01 -0.13 -0.04 3.23 3.28 2dckA1 TRP 100 HD1 0.11 0.07 -0.71 -0.04 7.22 6.65 2dckA1 TRP 100 HE1 0.01 -0.01 -0.19 -0.04 10.20 9.97 2dckA1 TRP 100 HE3 0.06 -0.09 -0.45 -0.04 7.59 7.06 2dckA1 TRP 100 HZ2 -0.02 0.00 -0.10 -0.04 7.44 7.29 2dckA1 TRP 100 HZ3 0.01 0.07 -0.28 -0.04 7.13 6.89 2dckA1 TRP 100 HH2 -0.03 0.08 -0.42 -0.04 7.19 6.78 2dckA1 GLY 101 H 0.50 0.28 0.25 -0.55 8.43 8.91 2dckA1 GLY 101 HA2 0.12 0.15 0.74 -0.51 4.01 4.52 2dckA1 GLY 101 HA3 0.24 0.20 0.54 -0.51 4.01 4.49 2dckA1 THR 102 H 0.26 0.38 0.12 -0.55 8.28 8.50 2dckA1 THR 102 HA 0.23 0.11 0.39 -0.75 4.39 4.36 2dckA1 THR 102 HB 0.19 0.02 0.03 -0.04 4.32 4.52 2dckA1 THR 102 HG23 0.11 0.00 0.03 -0.04 1.22 1.33 2dckA1 TRP 103 H 0.49 0.05 -0.18 -0.55 7.97 7.78 2dckA1 TRP 103 HA 0.07 0.20 0.92 -0.75 4.62 5.06 2dckA1 TRP 103 HB2 0.07 -0.01 -0.21 -0.04 3.23 3.04 2dckA1 TRP 103 HB3 0.09 -0.08 0.01 -0.04 3.23 3.22 2dckA1 TRP 103 HD1 -0.03 0.01 -0.01 -0.04 7.22 7.15 2dckA1 TRP 103 HE1 -0.12 -0.03 -0.08 -0.04 10.20 9.94 2dckA1 TRP 103 HE3 0.08 -0.07 -0.18 -0.04 7.59 7.38 2dckA1 TRP 103 HZ2 -0.23 -0.02 -0.31 -0.04 7.44 6.84 2dckA1 TRP 103 HZ3 -0.06 -0.01 -0.14 -0.04 7.13 6.87 2dckA1 TRP 103 HH2 -0.32 0.22 -0.21 -0.04 7.19 6.84 2dckA1 ARG 104 H -0.53 0.16 0.06 -0.55 8.46 7.61 2dckA1 ARG 104 HA -1.94 0.13 0.64 -0.75 4.34 2.42 2dckA1 ARG 104 HB2 -0.81 -0.01 0.04 -0.04 1.90 1.08 2dckA1 ARG 104 HB3 -0.75 -0.05 0.13 -0.04 1.80 1.09 2dckA1 ARG 104 HG2 -1.09 0.18 -0.24 -0.04 1.67 0.48 2dckA1 ARG 104 HG3 -2.56 -0.01 -0.05 -0.04 1.67 -1.00 2dckA1 ARG 104 HD2 -0.32 -0.03 -0.04 -0.04 3.22 2.80 2dckA1 ARG 104 HD3 -0.39 -0.08 -0.03 -0.04 3.22 2.69 2dckA1 PRO 105 HA -2.12 0.06 0.34 -0.51 4.44 2.21 2dckA1 PRO 105 HB2 -1.67 0.04 -0.04 -0.04 2.28 0.57 2dckA1 PRO 105 HB3 -0.87 0.01 -0.02 -0.04 2.02 1.11 2dckA1 PRO 105 HG2 -0.67 0.02 -0.07 -0.04 2.03 1.27 2dckA1 PRO 105 HG3 -0.96 0.01 -0.02 -0.04 2.03 1.02 2dckA1 PRO 105 HD2 -1.04 0.07 0.15 -0.04 3.68 2.82 2dckA1 PRO 105 HD3 -0.44 0.30 0.20 -0.04 3.65 3.67 2dckA1 PRO 106 HA -1.15 -0.00 0.26 -0.51 4.44 3.03 2dckA1 PRO 106 HB2 -1.23 0.03 -0.03 -0.04 2.28 1.01 2dckA1 PRO 106 HB3 -3.67 -0.04 -0.08 -0.04 2.02 -1.81 2dckA1 PRO 106 HG2 -1.03 0.31 -0.19 -0.04 2.03 1.07 2dckA1 PRO 106 HG3 -1.64 -0.07 -0.16 -0.04 2.03 0.12 2dckA1 PRO 106 HD2 -1.76 0.06 0.08 -0.04 3.68 2.02 2dckA1 PRO 106 HD3 -1.82 0.11 0.10 -0.04 3.65 2.00 2dckA1 GLY 107 H -0.72 0.18 -0.18 -0.55 8.43 7.17 2dckA1 GLY 107 HA2 -0.09 0.02 0.31 -0.51 4.01 3.73 2dckA1 GLY 107 HA3 0.02 0.11 0.62 -0.51 4.01 4.25 2dckA1 GLY 108 H -0.02 0.06 0.11 -0.55 8.43 8.03 2dckA1 GLY 108 HA2 0.01 -0.02 0.32 -0.51 4.01 3.82 2dckA1 GLY 108 HA3 0.01 0.21 0.69 -0.51 4.01 4.41 2dckA1 THR 109 H 0.07 0.16 0.16 -0.55 8.28 8.12 2dckA1 THR 109 HA 0.05 0.15 0.65 -0.75 4.39 4.49 2dckA1 THR 109 HB 0.02 -0.02 0.13 -0.04 4.32 4.41 2dckA1 THR 109 HG23 -0.01 0.05 -0.01 -0.04 1.22 1.22 2dckA1 PRO 110 HA -0.69 0.15 0.58 -0.51 4.44 3.97 2dckA1 PRO 110 HB2 -0.26 -0.02 0.07 -0.04 2.28 2.03 2dckA1 PRO 110 HB3 -0.71 0.01 0.12 -0.04 2.02 1.40 2dckA1 PRO 110 HG2 -0.10 -0.00 0.09 -0.04 2.03 1.98 2dckA1 PRO 110 HG3 -0.11 0.04 0.08 -0.04 2.03 2.00 2dckA1 PRO 110 HD2 -0.02 0.04 0.24 -0.04 3.68 3.89 2dckA1 PRO 110 HD3 0.07 0.23 0.23 -0.04 3.65 4.14 2dckA1 LYS 111 H -0.24 0.65 0.44 -0.55 8.42 8.71 2dckA1 LYS 111 HA -0.07 0.12 0.77 -0.75 4.32 4.39 2dckA1 LYS 111 HB2 -0.09 0.01 -0.03 -0.04 1.87 1.72 2dckA1 LYS 111 HB3 -0.05 0.00 0.02 -0.04 1.79 1.72 2dckA1 LYS 111 HG2 -0.04 0.01 0.07 -0.04 1.46 1.46 2dckA1 LYS 111 HG3 -0.04 0.03 0.06 -0.04 1.46 1.46 2dckA1 LYS 111 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 2dckA1 LYS 111 HD3 -0.07 -0.04 -0.14 -0.04 1.68 1.38 2dckA1 LYS 111 HE2 -0.08 -0.03 -0.08 -0.04 2.99 2.76 2dckA1 LYS 111 HE3 -0.07 0.05 -0.04 -0.04 2.99 2.89 2dckA1 GLY 112 H -0.15 0.23 0.11 -0.55 8.43 8.07 2dckA1 GLY 112 HA2 -0.03 0.08 0.45 -0.51 4.01 3.99 2dckA1 GLY 112 HA3 -0.01 0.10 0.31 -0.51 4.01 3.90 2dckA1 THR 113 H 0.01 0.31 0.25 -0.55 8.28 8.30 2dckA1 THR 113 HA 0.05 0.22 0.83 -0.75 4.39 4.74 2dckA1 THR 113 HB 0.05 0.03 0.08 -0.04 4.32 4.43 2dckA1 THR 113 HG23 -0.01 -0.01 -0.17 -0.04 1.22 0.99 2dckA1 ILE 114 H 0.15 0.66 0.33 -0.55 8.25 8.83 2dckA1 ILE 114 HA 0.02 0.13 0.63 -0.75 4.18 4.20 2dckA1 ILE 114 HB -0.00 0.07 -0.04 -0.04 1.89 1.87 2dckA1 ILE 114 HG12 -0.09 0.02 -0.50 -0.04 1.49 0.88 2dckA1 ILE 114 HG13 -0.08 0.04 0.03 -0.04 1.21 1.15 2dckA1 ILE 114 HG23 0.07 -0.01 -0.06 -0.04 0.93 0.89 2dckA1 ILE 114 HD13 -0.42 -0.02 -0.15 -0.04 0.88 0.25 2dckA1 ASN 115 H 0.02 0.21 0.11 -0.55 8.53 8.32 2dckA1 ASN 115 HA 0.10 0.32 0.98 -0.75 4.76 5.41 2dckA1 ASN 115 HB2 0.02 -0.03 0.23 -0.04 2.88 3.06 2dckA1 ASN 115 HB3 0.03 0.04 0.10 -0.04 2.79 2.92 2dckA1 ASN 115 HD21 0.02 0.02 -0.02 -0.04 7.03 7.00 2dckA1 ASN 115 HD22 0.02 -0.00 0.03 -0.04 7.74 7.75 2dckA1 VAL 116 H 0.18 0.62 0.20 -0.55 8.24 8.69 2dckA1 VAL 116 HA -0.01 0.07 0.47 -0.75 4.13 3.90 2dckA1 VAL 116 HB -0.16 0.11 -0.22 -0.04 2.12 1.81 2dckA1 VAL 116 HG13 -0.30 0.01 -0.24 -0.04 0.97 0.40 2dckA1 VAL 116 HG23 -0.16 -0.02 0.08 -0.04 0.95 0.82 2dckA1 ASP 117 H 0.01 0.16 0.16 -0.55 8.40 8.18 2dckA1 ASP 117 HA 0.04 0.02 0.39 -0.75 4.63 4.32 2dckA1 ASP 117 HB2 0.21 0.10 -0.04 -0.04 2.71 2.94 2dckA1 ASP 117 HB3 0.11 0.15 0.33 -0.04 2.70 3.25 2dckA1 GLY 118 H 0.04 0.02 -0.27 -0.55 8.43 7.68 2dckA1 GLY 118 HA2 0.03 0.03 0.28 -0.51 4.01 3.84 2dckA1 GLY 118 HA3 0.04 0.07 0.34 -0.51 4.01 3.95 2dckA1 GLY 119 H 0.13 0.48 -0.40 -0.55 8.43 8.10 2dckA1 GLY 119 HA2 0.01 0.18 0.87 -0.51 4.01 4.56 2dckA1 GLY 119 HA3 -0.02 0.05 0.34 -0.51 4.01 3.86 2dckA1 THR 120 H -0.11 0.19 0.25 -0.55 8.28 8.06 2dckA1 THR 120 HA 0.11 0.25 1.03 -0.75 4.39 5.01 2dckA1 THR 120 HB -0.01 -0.04 0.16 -0.04 4.32 4.39 2dckA1 THR 120 HG23 0.04 0.00 -0.12 -0.04 1.22 1.11 2dckA1 TYR 121 H 0.28 0.68 0.34 -0.55 8.29 9.05 2dckA1 TYR 121 HA 0.14 0.32 0.88 -0.75 4.56 5.14 2dckA1 TYR 121 HB2 0.21 -0.05 0.06 -0.04 3.06 3.24 2dckA1 TYR 121 HB3 0.24 -0.04 -0.17 -0.04 2.98 2.96 2dckA1 TYR 121 HD2 0.16 0.04 -0.34 -0.04 7.15 6.97 2dckA1 TYR 121 HE2 0.13 0.14 -0.16 -0.04 6.85 6.92 2dckA1 GLN 122 H 0.17 0.62 0.26 -0.55 8.47 8.98 2dckA1 GLN 122 HA 0.00 0.17 1.02 -0.75 4.36 4.79 2dckA1 GLN 122 HB2 0.11 0.07 0.15 -0.04 2.15 2.44 2dckA1 GLN 122 HB3 -0.29 0.03 0.09 -0.04 2.02 1.80 2dckA1 GLN 122 HG2 -0.04 0.03 0.07 -0.04 2.40 2.42 2dckA1 GLN 122 HG3 0.03 -0.08 -0.07 -0.04 2.39 2.22 2dckA1 GLN 122 HE21 -0.00 -0.00 0.02 -0.04 6.97 6.94 2dckA1 GLN 122 HE22 -0.04 -0.01 0.02 -0.04 7.69 7.62 2dckA1 ILE 123 H -0.14 0.58 0.24 -0.55 8.25 8.37 2dckA1 ILE 123 HA 0.20 0.36 0.94 -0.75 4.18 4.93 2dckA1 ILE 123 HB 0.02 -0.09 -0.07 -0.04 1.89 1.71 2dckA1 ILE 123 HG12 0.47 0.02 -0.15 -0.04 1.49 1.79 2dckA1 ILE 123 HG13 0.20 -0.07 -0.44 -0.04 1.21 0.87 2dckA1 ILE 123 HG23 0.08 0.02 -0.17 -0.04 0.93 0.82 2dckA1 ILE 123 HD13 0.19 -0.01 -0.32 -0.04 0.88 0.69 2dckA1 TYR 124 H 0.25 0.58 0.37 -0.55 8.29 8.94 2dckA1 TYR 124 HA -0.01 0.12 0.98 -0.75 4.56 4.89 2dckA1 TYR 124 HB2 -0.05 -0.05 -0.09 -0.04 3.06 2.82 2dckA1 TYR 124 HB3 -0.10 0.08 -0.06 -0.04 2.98 2.87 2dckA1 TYR 124 HD2 -0.06 0.03 -0.39 -0.04 7.15 6.69 2dckA1 TYR 124 HE2 -0.12 0.08 -0.24 -0.04 6.85 6.53 2dckA1 GLU 125 H 0.13 0.30 0.20 -0.55 8.60 8.69 2dckA1 GLU 125 HA 0.22 0.29 0.97 -0.75 4.29 5.01 2dckA1 GLU 125 HB2 -0.07 0.01 -0.05 -0.04 2.09 1.94 2dckA1 GLU 125 HB3 0.02 0.00 0.10 -0.04 1.99 2.07 2dckA1 GLU 125 HG2 0.09 -0.05 -0.28 -0.04 2.34 2.06 2dckA1 GLU 125 HG3 0.26 0.01 0.03 -0.04 2.34 2.60 2dckA1 THR 126 H 0.18 0.61 0.35 -0.55 8.28 8.87 2dckA1 THR 126 HA 0.05 0.16 0.85 -0.75 4.39 4.70 2dckA1 THR 126 HB 0.11 -0.03 -0.16 -0.04 4.32 4.19 2dckA1 THR 126 HG23 0.02 0.03 0.05 -0.04 1.22 1.28 2dckA1 THR 127 H -0.04 0.15 0.17 -0.55 8.28 8.01 2dckA1 THR 127 HA -0.23 0.21 0.92 -0.75 4.39 4.54 2dckA1 THR 127 HB -0.31 -0.02 0.07 -0.04 4.32 4.02 2dckA1 THR 127 HG23 -0.71 -0.00 -0.18 -0.04 1.22 0.28 2dckA1 ARG 128 H -0.51 0.85 0.38 -0.55 8.46 8.63 2dckA1 ARG 128 HA -0.24 0.14 0.92 -0.75 4.34 4.40 2dckA1 ARG 128 HB2 -1.54 -0.03 0.13 -0.04 1.90 0.42 2dckA1 ARG 128 HB3 -0.50 0.01 -0.04 -0.04 1.80 1.24 2dckA1 ARG 128 HG2 -0.27 0.03 -0.25 -0.04 1.67 1.14 2dckA1 ARG 128 HG3 -0.27 -0.01 -0.14 -0.04 1.67 1.21 2dckA1 ARG 128 HD2 -0.06 0.06 -0.15 -0.04 3.22 3.03 2dckA1 ARG 128 HD3 0.06 0.00 -0.18 -0.04 3.22 3.06 2dckA1 TYR 129 H 0.01 0.22 0.10 -0.55 8.29 8.07 2dckA1 TYR 129 HA -0.08 0.03 0.77 -0.75 4.56 4.53 2dckA1 TYR 129 HB2 -0.04 0.03 0.12 -0.04 3.06 3.13 2dckA1 TYR 129 HB3 -0.03 0.02 -0.02 -0.04 2.98 2.91 2dckA1 TYR 129 HD2 -0.03 0.02 -0.02 -0.04 7.15 7.07 2dckA1 TYR 129 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.77 2dckA1 ASN 130 H 0.07 0.10 0.03 -0.55 8.53 8.18 2dckA1 ASN 130 HA 0.08 -0.02 0.17 -0.75 4.76 4.23 2dckA1 ASN 130 HB2 0.07 0.13 -0.04 -0.04 2.88 2.99 2dckA1 ASN 130 HB3 0.06 -0.03 0.08 -0.04 2.79 2.86 2dckA1 ASN 130 HD21 0.05 -0.00 -0.10 -0.04 7.03 6.94 2dckA1 ASN 130 HD22 0.06 0.07 -0.23 -0.04 7.74 7.61 2dckA1 GLN 131 H 0.09 0.50 -0.03 -0.55 8.47 8.49 2dckA1 GLN 131 HA 0.12 0.17 0.75 -0.75 4.36 4.64 2dckA1 GLN 131 HB2 0.12 0.01 -0.09 -0.04 2.15 2.14 2dckA1 GLN 131 HB3 0.18 0.03 -0.01 -0.04 2.02 2.19 2dckA1 GLN 131 HG2 -0.05 -0.04 -0.48 -0.04 2.40 1.79 2dckA1 GLN 131 HG3 -0.05 -0.05 -0.12 -0.04 2.39 2.12 2dckA1 GLN 131 HE21 0.06 -0.08 -0.04 -0.04 6.97 6.88 2dckA1 GLN 131 HE22 0.06 0.37 -0.05 -0.04 7.69 8.03 2dckA1 PRO 132 HA 0.07 0.00 0.29 -0.51 4.44 4.29 2dckA1 PRO 132 HB2 0.04 0.03 -0.07 -0.04 2.28 2.24 2dckA1 PRO 132 HB3 0.11 0.00 0.06 -0.04 2.02 2.15 2dckA1 PRO 132 HG2 0.16 0.03 0.01 -0.04 2.03 2.18 2dckA1 PRO 132 HG3 0.18 0.03 0.04 -0.04 2.03 2.24 2dckA1 PRO 132 HD2 0.15 0.10 0.18 -0.04 3.68 4.08 2dckA1 PRO 132 HD3 0.13 0.16 0.15 -0.04 3.65 4.05 2dckA1 SER 133 H -0.12 0.21 0.05 -0.55 8.46 8.06 2dckA1 SER 133 HA -0.37 0.10 0.32 -0.75 4.49 3.77 2dckA1 SER 133 HB2 -0.89 -0.06 0.05 -0.04 3.95 3.01 2dckA1 SER 133 HB3 -0.14 0.23 -0.43 -0.04 3.93 3.55 2dckA1 ILE 134 H -1.78 0.19 0.04 -0.55 8.25 6.15 2dckA1 ILE 134 HA -0.61 0.11 0.52 -0.75 4.18 3.43 2dckA1 ILE 134 HB -0.99 0.05 0.02 -0.04 1.89 0.92 2dckA1 ILE 134 HG12 -2.64 -0.00 0.01 -0.04 1.49 -1.18 2dckA1 ILE 134 HG13 -1.11 -0.02 -0.10 -0.04 1.21 -0.07 2dckA1 ILE 134 HG23 -1.39 0.01 -0.05 -0.04 0.93 -0.54 2dckA1 ILE 134 HD13 -1.30 0.02 -0.13 -0.04 0.88 -0.57 2dckA1 LYS 135 H -0.56 0.06 -0.45 -0.55 8.42 6.91 2dckA1 LYS 135 HA -0.25 0.20 0.73 -0.75 4.32 4.24 2dckA1 LYS 135 HB2 -0.29 -0.00 -0.03 -0.04 1.87 1.51 2dckA1 LYS 135 HB3 -0.17 0.03 0.13 -0.04 1.79 1.74 2dckA1 LYS 135 HG2 -0.36 -0.06 -0.12 -0.04 1.46 0.88 2dckA1 LYS 135 HG3 -0.19 -0.03 -0.02 -0.04 1.46 1.19 2dckA1 LYS 135 HD2 -0.16 0.00 -0.01 -0.04 1.69 1.48 2dckA1 LYS 135 HD3 -0.27 0.16 -0.11 -0.04 1.68 1.42 2dckA1 LYS 135 HE2 -0.31 -0.05 -0.13 -0.04 2.99 2.47 2dckA1 LYS 135 HE3 -0.14 -0.02 -0.06 -0.04 2.99 2.73 2dckA1 GLY 136 H -0.21 0.30 -0.34 -0.55 8.43 7.63 2dckA1 GLY 136 HA2 -0.07 -0.01 0.29 -0.51 4.01 3.71 2dckA1 GLY 136 HA3 -0.06 0.11 0.61 -0.51 4.01 4.16 2dckA1 THR 137 H 0.00 0.06 0.07 -0.55 8.28 7.86 2dckA1 THR 137 HA 0.07 0.20 0.13 -0.75 4.39 4.04 2dckA1 THR 137 HB 0.03 -0.03 0.03 -0.04 4.32 4.31 2dckA1 THR 137 HG23 0.06 0.02 -0.28 -0.04 1.22 0.97 2dckA1 ALA 138 H 0.17 0.46 0.20 -0.55 8.40 8.68 2dckA1 ALA 138 HA 0.09 0.04 0.70 -0.75 4.34 4.42 2dckA1 ALA 138 HB3 0.12 0.04 -0.28 -0.04 1.41 1.25 2dckA1 THR 139 H 0.11 0.25 0.21 -0.55 8.28 8.31 2dckA1 THR 139 HA -0.14 0.45 1.13 -0.75 4.39 5.08 2dckA1 THR 139 HB 0.04 -0.01 0.18 -0.04 4.32 4.49 2dckA1 THR 139 HG23 -0.13 0.02 -0.06 -0.04 1.22 1.00 2dckA1 PHE 140 H -0.49 0.61 0.36 -0.55 8.34 8.27 2dckA1 PHE 140 HA -0.06 0.07 0.73 -0.75 4.62 4.60 2dckA1 PHE 140 HB2 -0.02 0.24 0.02 -0.04 3.15 3.34 2dckA1 PHE 140 HB3 0.00 -0.01 -0.24 -0.04 3.06 2.77 2dckA1 PHE 140 HD2 -0.05 0.07 -0.44 -0.04 7.28 6.82 2dckA1 PHE 140 HE2 -0.03 0.09 -0.18 -0.04 7.38 7.22 2dckA1 PHE 140 HZ 0.17 0.09 -0.12 -0.04 7.32 7.42 2dckA1 GLN 141 H 0.05 0.30 0.27 -0.55 8.47 8.55 2dckA1 GLN 141 HA -0.09 0.20 0.91 -0.75 4.36 4.62 2dckA1 GLN 141 HB2 -0.15 0.02 0.09 -0.04 2.15 2.07 2dckA1 GLN 141 HB3 0.06 0.03 0.03 -0.04 2.02 2.09 2dckA1 GLN 141 HG2 0.02 -0.04 -0.01 -0.04 2.40 2.32 2dckA1 GLN 141 HG3 0.12 0.03 -0.03 -0.04 2.39 2.48 2dckA1 GLN 141 HE21 0.01 -0.04 -0.18 -0.04 6.97 6.72 2dckA1 GLN 141 HE22 0.10 0.03 -0.10 -0.04 7.69 7.68 2dckA1 GLN 142 H -0.02 0.47 0.32 -0.55 8.47 8.69 2dckA1 GLN 142 HA -0.29 0.29 0.96 -0.75 4.36 4.57 2dckA1 GLN 142 HB2 -0.01 -0.02 -0.11 -0.04 2.15 1.97 2dckA1 GLN 142 HB3 0.18 -0.07 0.09 -0.04 2.02 2.18 2dckA1 GLN 142 HG2 -0.34 0.05 -0.18 -0.04 2.40 1.89 2dckA1 GLN 142 HG3 -0.14 -0.04 -0.05 -0.04 2.39 2.12 2dckA1 GLN 142 HE21 0.30 -0.01 -0.13 -0.04 6.97 7.09 2dckA1 GLN 142 HE22 0.17 -0.02 -0.13 -0.04 7.69 7.67 2dckA1 TYR 143 H -0.45 0.50 0.35 -0.55 8.29 8.14 2dckA1 TYR 143 HA -0.22 0.33 1.11 -0.75 4.56 5.02 2dckA1 TYR 143 HB2 -1.09 -0.09 -0.00 -0.04 3.06 1.83 2dckA1 TYR 143 HB3 -1.37 0.03 0.04 -0.04 2.98 1.63 2dckA1 TYR 143 HD2 -0.25 0.02 -0.24 -0.04 7.15 6.64 2dckA1 TYR 143 HE2 -0.04 0.03 -0.29 -0.04 6.85 6.50 2dckA1 TRP 144 H -0.06 0.51 0.32 -0.55 7.97 8.19 2dckA1 TRP 144 HA 0.11 0.20 0.97 -0.75 4.62 5.14 2dckA1 TRP 144 HB2 0.12 -0.09 -0.02 -0.04 3.23 3.21 2dckA1 TRP 144 HB3 0.00 0.05 -0.25 -0.04 3.23 3.00 2dckA1 TRP 144 HD1 -0.03 0.06 -0.43 -0.04 7.22 6.78 2dckA1 TRP 144 HE1 -0.07 0.00 -0.26 -0.04 10.20 9.83 2dckA1 TRP 144 HE3 -0.37 0.04 -0.20 -0.04 7.59 7.02 2dckA1 TRP 144 HZ2 -0.22 0.01 -0.15 -0.04 7.44 7.04 2dckA1 TRP 144 HZ3 -1.35 -0.01 -0.13 -0.04 7.13 5.59 2dckA1 TRP 144 HH2 -0.81 -0.01 -0.14 -0.04 7.19 6.19 2dckA1 SER 145 H 0.50 0.65 0.37 -0.55 8.46 9.44 2dckA1 SER 145 HA 0.47 0.26 0.58 -0.75 4.49 5.05 2dckA1 SER 145 HB2 0.15 -0.06 0.22 -0.04 3.95 4.21 2dckA1 SER 145 HB3 0.19 -0.01 -0.04 -0.04 3.93 4.02 2dckA1 VAL 146 H 0.39 0.63 0.14 -0.55 8.24 8.85 2dckA1 VAL 146 HA 0.28 0.09 0.99 -0.75 4.13 4.74 2dckA1 VAL 146 HB 0.06 -0.00 0.09 -0.04 2.12 2.22 2dckA1 VAL 146 HG13 -0.37 0.09 -0.09 -0.04 0.97 0.56 2dckA1 VAL 146 HG23 -0.02 -0.01 -0.36 -0.04 0.95 0.52 2dckA1 ARG 147 H 0.28 0.59 0.26 -0.55 8.46 9.04 2dckA1 ARG 147 HA -0.47 0.09 0.64 -0.75 4.34 3.85 2dckA1 ARG 147 HB2 0.03 0.07 0.35 -0.04 1.90 2.31 2dckA1 ARG 147 HB3 0.16 0.17 0.16 -0.04 1.80 2.24 2dckA1 ARG 147 HG2 -0.21 -0.13 0.24 -0.04 1.67 1.52 2dckA1 ARG 147 HG3 -1.01 -0.10 0.08 -0.04 1.67 0.60 2dckA1 ARG 147 HD2 0.04 -0.10 0.11 -0.04 3.22 3.23 2dckA1 ARG 147 HD3 0.00 0.23 0.14 -0.04 3.22 3.56 2dckA1 THR 148 H -0.08 0.52 0.45 -0.55 8.28 8.62 2dckA1 THR 148 HA 0.07 0.14 0.67 -0.75 4.39 4.52 2dckA1 THR 148 HB 0.05 -0.03 0.13 -0.04 4.32 4.43 2dckA1 THR 148 HG23 0.02 0.02 0.00 -0.04 1.22 1.22 2dckA1 SER 149 H 0.07 0.18 -0.01 -0.55 8.46 8.15 2dckA1 SER 149 HA 0.21 0.10 0.19 -0.75 4.49 4.23 2dckA1 SER 149 HB2 0.01 -0.05 0.20 -0.04 3.95 4.08 2dckA1 SER 149 HB3 0.06 0.07 0.13 -0.04 3.93 4.14 2dckA1 LYS 150 H -0.21 0.07 0.16 -0.55 8.42 7.89 2dckA1 LYS 150 HA -0.34 0.34 0.54 -0.75 4.32 4.11 2dckA1 LYS 150 HB2 -0.27 -0.04 0.15 -0.04 1.87 1.67 2dckA1 LYS 150 HB3 -0.32 -0.01 0.16 -0.04 1.79 1.57 2dckA1 LYS 150 HG2 -2.10 -0.03 0.07 -0.04 1.46 -0.64 2dckA1 LYS 150 HG3 -0.88 -0.03 0.09 -0.04 1.46 0.60 2dckA1 LYS 150 HD2 -0.34 -0.05 0.08 -0.04 1.69 1.35 2dckA1 LYS 150 HD3 -0.49 0.01 0.15 -0.04 1.68 1.30 2dckA1 LYS 150 HE2 -1.36 -0.04 -0.04 -0.04 2.99 1.51 2dckA1 LYS 150 HE3 -0.30 -0.07 0.02 -0.04 2.99 2.59 2dckA1 ARG 151 H -0.03 0.61 0.32 -0.55 8.46 8.80 2dckA1 ARG 151 HA -0.00 0.00 0.42 -0.75 4.34 4.01 2dckA1 ARG 151 HB2 0.02 0.03 0.24 -0.04 1.90 2.15 2dckA1 ARG 151 HB3 0.03 0.09 -0.04 -0.04 1.80 1.83 2dckA1 ARG 151 HG2 0.15 -0.06 -0.08 -0.04 1.67 1.63 2dckA1 ARG 151 HG3 0.05 -0.17 0.01 -0.04 1.67 1.52 2dckA1 ARG 151 HD2 0.04 0.07 0.12 -0.04 3.22 3.42 2dckA1 ARG 151 HD3 0.07 0.03 0.04 -0.04 3.22 3.31 2dckA1 THR 152 H 0.02 0.15 0.16 -0.55 8.28 8.07 2dckA1 THR 152 HA 0.16 0.23 0.92 -0.75 4.39 4.95 2dckA1 THR 152 HB 0.10 0.08 0.32 -0.04 4.32 4.78 2dckA1 THR 152 HG23 0.12 -0.00 -0.12 -0.04 1.22 1.17 2dckA1 SER 153 H -0.08 0.27 0.15 -0.55 8.46 8.25 2dckA1 SER 153 HA -1.05 0.14 0.42 -0.75 4.49 3.25 2dckA1 SER 153 HB2 -0.19 0.06 0.24 -0.04 3.95 4.02 2dckA1 SER 153 HB3 -0.11 -0.01 0.17 -0.04 3.93 3.94 2dckA1 GLY 154 H -0.55 0.66 0.40 -0.55 8.43 8.39 2dckA1 GLY 154 HA2 -0.08 0.01 0.34 -0.51 4.01 3.77 2dckA1 GLY 154 HA3 -0.05 0.21 0.87 -0.51 4.01 4.53 2dckA1 THR 155 H 0.04 0.24 0.21 -0.55 8.28 8.23 2dckA1 THR 155 HA 0.09 0.32 1.21 -0.75 4.39 5.26 2dckA1 THR 155 HB 0.03 -0.02 0.15 -0.04 4.32 4.43 2dckA1 THR 155 HG23 0.01 -0.02 -0.18 -0.04 1.22 1.00 2dckA1 ILE 156 H 0.12 0.88 0.35 -0.55 8.25 9.05 2dckA1 ILE 156 HA 0.09 0.16 0.87 -0.75 4.18 4.55 2dckA1 ILE 156 HB 0.04 -0.03 0.16 -0.04 1.89 2.03 2dckA1 ILE 156 HG12 0.15 0.06 -0.10 -0.04 1.49 1.56 2dckA1 ILE 156 HG13 0.28 0.00 -0.40 -0.04 1.21 1.05 2dckA1 ILE 156 HG23 -0.07 -0.02 -0.21 -0.04 0.93 0.59 2dckA1 ILE 156 HD13 -0.08 0.00 -0.12 -0.04 0.88 0.64 2dckA1 SER 157 H -0.01 0.25 -0.01 -0.55 8.46 8.14 2dckA1 SER 157 HA -0.08 0.13 0.66 -0.75 4.49 4.45 2dckA1 SER 157 HB2 -0.14 0.02 0.18 -0.04 3.95 3.97 2dckA1 SER 157 HB3 -0.14 -0.04 0.17 -0.04 3.93 3.87 2dckA1 VAL 158 H -0.15 0.38 0.24 -0.55 8.24 8.16 2dckA1 VAL 158 HA -0.35 0.04 0.12 -0.75 4.13 3.18 2dckA1 VAL 158 HB -0.30 0.07 0.00 -0.04 2.12 1.85 2dckA1 VAL 158 HG13 -0.93 0.01 -0.17 -0.04 0.97 -0.17 2dckA1 VAL 158 HG23 -0.12 0.04 -0.07 -0.04 0.95 0.76 2dckA1 SER 159 H -0.31 0.42 0.07 -0.55 8.46 8.09 2dckA1 SER 159 HA -0.48 0.03 0.34 -0.75 4.49 3.63 2dckA1 SER 159 HB2 -0.12 0.03 0.10 -0.04 3.95 3.92 2dckA1 SER 159 HB3 -0.04 0.05 0.02 -0.04 3.93 3.92 2dckA1 GLU 160 H -0.26 0.20 -0.35 -0.55 8.60 7.64 2dckA1 GLU 160 HA -0.20 0.06 0.46 -0.75 4.29 3.86 2dckA1 GLU 160 HB2 -0.31 0.16 0.12 -0.04 2.09 2.01 2dckA1 GLU 160 HB3 -0.29 0.02 -0.02 -0.04 1.99 1.66 2dckA1 GLU 160 HG2 -0.14 0.01 0.03 -0.04 2.34 2.20 2dckA1 GLU 160 HG3 -0.15 -0.06 0.04 -0.04 2.34 2.13 2dckA1 HIS 161 H -0.42 0.41 -0.10 -0.55 8.41 7.74 2dckA1 HIS 161 HA -0.51 0.06 0.54 -0.75 4.63 3.97 2dckA1 HIS 161 HB2 -0.81 0.16 0.12 -0.04 3.26 2.68 2dckA1 HIS 161 HB3 -1.10 -0.00 -0.12 -0.04 3.20 1.94 2dckA1 HIS 161 HD2 -0.38 -0.00 -0.30 -0.04 6.97 6.24 2dckA1 HIS 161 HE1 -1.33 0.04 -0.14 -0.04 7.75 6.28 2dckA1 PHE 162 H -0.71 0.51 -0.05 -0.55 8.34 7.54 2dckA1 PHE 162 HA -0.73 0.03 0.38 -0.75 4.62 3.55 2dckA1 PHE 162 HB2 -0.73 0.10 0.11 -0.04 3.15 2.59 2dckA1 PHE 162 HB3 -0.92 -0.04 -0.01 -0.04 3.06 2.05 2dckA1 PHE 162 HD2 -1.09 -0.04 -0.11 -0.04 7.28 6.00 2dckA1 PHE 162 HE2 -0.58 0.01 -0.16 -0.04 7.38 6.61 2dckA1 PHE 162 HZ -0.48 0.02 -0.16 -0.04 7.32 6.67 2dckA1 ARG 163 H -0.17 0.51 -0.24 -0.55 8.46 8.01 2dckA1 ARG 163 HA 0.04 0.01 0.33 -0.75 4.34 3.97 2dckA1 ARG 163 HB2 -0.08 0.07 0.11 -0.04 1.90 1.96 2dckA1 ARG 163 HB3 -0.02 -0.01 0.00 -0.04 1.80 1.73 2dckA1 ARG 163 HG2 0.10 -0.05 -0.01 -0.04 1.67 1.68 2dckA1 ARG 163 HG3 0.08 0.10 0.03 -0.04 1.67 1.84 2dckA1 ARG 163 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 2dckA1 ARG 163 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.12 2dckA1 ALA 164 H -0.21 0.39 -0.27 -0.55 8.40 7.76 2dckA1 ALA 164 HA -0.03 0.05 0.52 -0.75 4.34 4.13 2dckA1 ALA 164 HB3 -0.09 0.02 0.07 -0.04 1.41 1.37 2dckA1 TRP 165 H -0.10 0.56 -0.12 -0.55 7.97 7.77 2dckA1 TRP 165 HA -0.10 0.03 0.34 -0.75 4.62 4.14 2dckA1 TRP 165 HB2 -0.05 0.10 0.13 -0.04 3.23 3.37 2dckA1 TRP 165 HB3 -0.25 0.02 -0.04 -0.04 3.23 2.92 2dckA1 TRP 165 HD1 0.01 -0.04 -0.16 -0.04 7.22 6.99 2dckA1 TRP 165 HE1 0.14 0.00 -0.24 -0.04 10.20 10.05 2dckA1 TRP 165 HE3 -0.03 0.04 -0.13 -0.04 7.59 7.43 2dckA1 TRP 165 HZ2 0.07 0.03 -0.20 -0.04 7.44 7.30 2dckA1 TRP 165 HZ3 -0.50 -0.03 -0.20 -0.04 7.13 6.36 2dckA1 TRP 165 HH2 0.13 -0.05 -0.30 -0.04 7.19 6.93 2dckA1 GLU 166 H 0.14 0.53 -0.09 -0.55 8.60 8.63 2dckA1 GLU 166 HA 0.05 0.02 0.25 -0.75 4.29 3.86 2dckA1 GLU 166 HB2 0.08 0.06 0.11 -0.04 2.09 2.30 2dckA1 GLU 166 HB3 0.06 -0.05 0.01 -0.04 1.99 1.97 2dckA1 GLU 166 HG2 0.09 -0.08 0.03 -0.04 2.34 2.35 2dckA1 GLU 166 HG3 0.13 0.13 0.07 -0.04 2.34 2.63 2dckA1 SER 167 H 0.04 0.47 -0.33 -0.55 8.46 8.10 2dckA1 SER 167 HA 0.01 -0.01 0.28 -0.75 4.49 4.02 2dckA1 SER 167 HB2 0.00 -0.09 0.11 -0.04 3.95 3.94 2dckA1 SER 167 HB3 0.00 0.11 0.17 -0.04 3.93 4.17 2dckA1 LEU 168 H 0.03 0.41 -0.43 -0.55 8.37 7.84 2dckA1 LEU 168 HA -0.00 0.12 0.86 -0.75 4.35 4.58 2dckA1 LEU 168 HB2 0.01 0.09 0.08 -0.04 1.64 1.77 2dckA1 LEU 168 HB3 -0.02 -0.05 0.12 -0.04 1.64 1.65 2dckA1 LEU 168 HG 0.03 0.05 -0.05 -0.04 1.64 1.63 2dckA1 LEU 168 HD13 0.05 -0.04 -0.16 -0.04 0.93 0.73 2dckA1 LEU 168 HD23 -0.00 0.02 0.06 -0.04 0.89 0.92 2dckA1 GLY 169 H -0.00 0.49 -0.27 -0.55 8.43 8.10 2dckA1 GLY 169 HA2 -0.01 -0.00 0.24 -0.51 4.01 3.73 2dckA1 GLY 169 HA3 -0.02 0.07 0.40 -0.51 4.01 3.96 2dckA1 MET 170 H -0.07 0.52 -0.18 -0.55 8.47 8.19 2dckA1 MET 170 HA -0.23 0.09 0.70 -0.75 4.52 4.32 2dckA1 MET 170 HB2 -0.38 -0.06 -0.07 -0.04 2.15 1.60 2dckA1 MET 170 HB3 -1.76 -0.04 -0.08 -0.04 2.03 0.10 2dckA1 MET 170 HG2 -0.50 -0.03 -0.12 -0.04 2.63 1.95 2dckA1 MET 170 HG3 -0.23 0.10 -0.35 -0.04 2.56 2.04 2dckA1 MET 170 HE3 -0.85 -0.01 -0.04 -0.04 2.10 1.15 2dckA1 ASN 171 H 0.06 0.24 -0.03 -0.55 8.53 8.25 2dckA1 ASN 171 HA 0.07 0.00 0.21 -0.75 4.76 4.29 2dckA1 ASN 171 HB2 0.05 0.05 -0.01 -0.04 2.88 2.92 2dckA1 ASN 171 HB3 0.10 -0.02 0.02 -0.04 2.79 2.85 2dckA1 ASN 171 HD21 0.04 0.03 -0.15 -0.04 7.03 6.91 2dckA1 ASN 171 HD22 0.06 -0.05 -0.16 -0.04 7.74 7.54 2dckA1 MET 172 H 0.09 0.12 0.17 -0.55 8.47 8.30 2dckA1 MET 172 HA 0.12 0.15 0.84 -0.75 4.52 4.88 2dckA1 MET 172 HB2 0.07 -0.07 0.08 -0.04 2.15 2.19 2dckA1 MET 172 HB3 -0.03 0.05 -0.02 -0.04 2.03 1.99 2dckA1 MET 172 HG2 0.16 0.01 -0.15 -0.04 2.63 2.61 2dckA1 MET 172 HG3 0.24 0.18 -0.23 -0.04 2.56 2.71 2dckA1 MET 172 HE3 -1.26 -0.00 -0.11 -0.04 2.10 0.68 2dckA1 GLY 173 H 0.02 0.09 0.01 -0.55 8.43 8.00 2dckA1 GLY 173 HA2 0.01 0.18 0.46 -0.51 4.01 4.15 2dckA1 GLY 173 HA3 0.01 0.22 -0.00 -0.51 4.01 3.72 2dckA1 ASN 174 H 0.00 0.44 0.07 -0.55 8.53 8.50 2dckA1 ASN 174 HA -0.02 0.06 0.46 -0.75 4.76 4.51 2dckA1 ASN 174 HB2 0.01 0.06 -0.12 -0.04 2.88 2.80 2dckA1 ASN 174 HB3 -0.00 -0.18 -0.45 -0.04 2.79 2.11 2dckA1 ASN 174 HD21 -0.02 0.04 -0.18 -0.04 7.03 6.82 2dckA1 ASN 174 HD22 -0.03 -0.09 -0.50 -0.04 7.74 7.08 2dckA1 MET 175 H -0.06 0.51 0.23 -0.55 8.47 8.61 2dckA1 MET 175 HA 0.10 0.07 0.26 -0.75 4.52 4.19 2dckA1 MET 175 HB2 -0.40 -0.05 0.03 -0.04 2.15 1.69 2dckA1 MET 175 HB3 -0.08 0.00 -0.12 -0.04 2.03 1.80 2dckA1 MET 175 HG2 -0.12 0.03 -0.00 -0.04 2.63 2.50 2dckA1 MET 175 HG3 -0.26 0.01 -0.12 -0.04 2.56 2.14 2dckA1 MET 175 HE3 0.19 0.01 -0.11 -0.04 2.10 2.16 2dckA1 TYR 176 H 0.30 0.65 0.41 -0.55 8.29 9.10 2dckA1 TYR 176 HA 0.12 0.18 0.98 -0.75 4.56 5.08 2dckA1 TYR 176 HB2 -0.01 0.00 -0.13 -0.04 3.06 2.88 2dckA1 TYR 176 HB3 0.09 0.07 -0.04 -0.04 2.98 3.06 2dckA1 TYR 176 HD2 -0.02 -0.01 -0.10 -0.04 7.15 6.98 2dckA1 TYR 176 HE2 -0.14 0.01 -0.08 -0.04 6.85 6.60 2dckA1 GLU 177 H 0.35 0.39 0.34 -0.55 8.60 9.14 2dckA1 GLU 177 HA 0.08 0.27 0.64 -0.75 4.29 4.53 2dckA1 GLU 177 HB2 -0.23 0.13 -0.05 -0.04 2.09 1.89 2dckA1 GLU 177 HB3 0.22 -0.19 0.01 -0.04 1.99 2.00 2dckA1 GLU 177 HG2 0.06 0.02 -0.30 -0.04 2.34 2.07 2dckA1 GLU 177 HG3 -0.04 0.07 -0.19 -0.04 2.34 2.15 2dckA1 VAL 178 H 0.12 0.67 0.27 -0.55 8.24 8.75 2dckA1 VAL 178 HA 0.27 0.17 0.52 -0.75 4.13 4.34 2dckA1 VAL 178 HB 0.29 -0.01 0.12 -0.04 2.12 2.48 2dckA1 VAL 178 HG13 0.19 -0.02 -0.14 -0.04 0.97 0.96 2dckA1 VAL 178 HG23 0.50 -0.01 -0.17 -0.04 0.95 1.23 2dckA1 ALA 179 H 0.12 0.46 0.21 -0.55 8.40 8.64 2dckA1 ALA 179 HA 0.12 0.08 0.80 -0.75 4.34 4.59 2dckA1 ALA 179 HB3 0.11 0.03 -0.27 -0.04 1.41 1.23 2dckA1 LEU 180 H 0.13 0.30 0.28 -0.55 8.37 8.52 2dckA1 LEU 180 HA 0.03 0.10 0.89 -0.75 4.35 4.61 2dckA1 LEU 180 HB2 0.02 -0.09 0.12 -0.04 1.64 1.64 2dckA1 LEU 180 HB3 0.12 0.10 0.17 -0.04 1.64 1.99 2dckA1 LEU 180 HG -0.03 0.06 -0.14 -0.04 1.64 1.49 2dckA1 LEU 180 HD13 -0.46 -0.01 -0.13 -0.04 0.93 0.29 2dckA1 LEU 180 HD23 -0.05 -0.00 -0.07 -0.04 0.89 0.73 2dckA1 THR 181 H 0.06 0.45 0.37 -0.55 8.28 8.61 2dckA1 THR 181 HA 0.18 0.29 1.09 -0.75 4.39 5.20 2dckA1 THR 181 HB 0.07 0.05 -0.05 -0.04 4.32 4.35 2dckA1 THR 181 HG23 -0.14 -0.03 -0.36 -0.04 1.22 0.65 2dckA1 VAL 182 H 0.23 0.85 0.37 -0.55 8.24 9.14 2dckA1 VAL 182 HA 0.12 0.29 1.12 -0.75 4.13 4.91 2dckA1 VAL 182 HB 0.35 -0.03 0.09 -0.04 2.12 2.49 2dckA1 VAL 182 HG13 0.15 -0.01 -0.28 -0.04 0.97 0.79 2dckA1 VAL 182 HG23 0.18 -0.01 -0.16 -0.04 0.95 0.92 2dckA1 GLU 183 H 0.08 0.61 0.27 -0.55 8.60 9.01 2dckA1 GLU 183 HA -0.20 0.31 1.05 -0.75 4.29 4.70 2dckA1 GLU 183 HB2 0.01 -0.02 -0.12 -0.04 2.09 1.92 2dckA1 GLU 183 HB3 0.07 -0.12 0.04 -0.04 1.99 1.93 2dckA1 GLU 183 HG2 -0.15 -0.09 -0.42 -0.04 2.34 1.64 2dckA1 GLU 183 HG3 -0.08 0.29 0.06 -0.04 2.34 2.57 2dckA1 GLY 184 H -0.39 0.50 0.21 -0.55 8.43 8.19 2dckA1 GLY 184 HA2 -0.03 0.23 0.90 -0.51 4.01 4.60 2dckA1 GLY 184 HA3 -0.46 -0.03 0.14 -0.51 4.01 3.15 2dckA1 TYR 185 H 0.17 0.67 0.02 -0.55 8.29 8.60 2dckA1 TYR 185 HA 0.02 0.39 0.74 -0.75 4.56 4.96 2dckA1 TYR 185 HB2 -0.02 -0.01 -0.12 -0.04 3.06 2.87 2dckA1 TYR 185 HB3 0.00 -0.09 0.01 -0.04 2.98 2.86 2dckA1 TYR 185 HD2 0.02 -0.01 -0.01 -0.04 7.15 7.11 2dckA1 TYR 185 HE2 -0.03 -0.03 -0.05 -0.04 6.85 6.70 2dckA1 GLN 186 H -0.13 0.43 0.07 -0.55 8.47 8.30 2dckA1 GLN 186 HA -0.14 0.22 0.49 -0.75 4.36 4.17 2dckA1 GLN 186 HB2 -0.38 0.09 -0.20 -0.04 2.15 1.61 2dckA1 GLN 186 HB3 -0.20 -0.05 0.24 -0.04 2.02 1.97 2dckA1 GLN 186 HG2 -0.39 0.03 0.11 -0.04 2.40 2.11 2dckA1 GLN 186 HG3 -1.44 0.00 -0.05 -0.04 2.39 0.86 2dckA1 GLN 186 HE21 -0.09 -0.02 -0.01 -0.04 6.97 6.82 2dckA1 GLN 186 HE22 -0.24 0.01 -0.01 -0.04 7.69 7.41 2dckA1 SER 187 H 0.14 0.18 0.02 -0.55 8.46 8.24 2dckA1 SER 187 HA 0.08 0.17 0.78 -0.75 4.49 4.76 2dckA1 SER 187 HB2 0.22 0.14 -0.01 -0.04 3.95 4.25 2dckA1 SER 187 HB3 0.19 -0.02 -0.16 -0.04 3.93 3.89 2dckA1 SER 188 H -0.04 0.63 0.34 -0.55 8.46 8.85 2dckA1 SER 188 HA -0.47 0.11 0.51 -0.75 4.49 3.89 2dckA1 SER 188 HB2 -0.18 0.04 0.17 -0.04 3.95 3.94 2dckA1 SER 188 HB3 -0.28 0.13 0.30 -0.04 3.93 4.04 2dckA1 GLY 189 H -1.17 0.76 0.41 -0.55 8.43 7.88 2dckA1 GLY 189 HA2 -0.66 0.09 0.33 -0.51 4.01 3.26 2dckA1 GLY 189 HA3 -1.50 0.04 0.83 -0.51 4.01 2.87 2dckA1 SER 190 H -0.41 0.62 0.26 -0.55 8.46 8.39 2dckA1 SER 190 HA -0.03 0.20 0.71 -0.75 4.49 4.62 2dckA1 SER 190 HB2 -0.03 0.06 0.21 -0.04 3.95 4.15 2dckA1 SER 190 HB3 -0.14 0.00 -0.00 -0.04 3.93 3.75 2dckA1 ALA 191 H 0.11 0.76 0.41 -0.55 8.40 9.13 2dckA1 ALA 191 HA 0.15 0.21 0.69 -0.75 4.34 4.64 2dckA1 ALA 191 HB3 0.32 0.00 -0.07 -0.04 1.41 1.63 2dckA1 ASN 192 H 0.08 0.77 0.31 -0.55 8.53 9.14 2dckA1 ASN 192 HA -0.04 0.13 1.00 -0.75 4.76 5.10 2dckA1 ASN 192 HB2 0.04 0.02 -0.00 -0.04 2.88 2.90 2dckA1 ASN 192 HB3 0.10 -0.08 0.22 -0.04 2.79 2.99 2dckA1 ASN 192 HD21 0.08 0.02 -0.06 -0.04 7.03 7.03 2dckA1 ASN 192 HD22 0.10 -0.03 -0.01 -0.04 7.74 7.75 2dckA1 VAL 193 H -0.35 0.74 0.29 -0.55 8.24 8.37 2dckA1 VAL 193 HA -0.31 0.09 0.92 -0.75 4.13 4.08 2dckA1 VAL 193 HB -1.19 0.08 0.29 -0.04 2.12 1.26 2dckA1 VAL 193 HG13 -0.26 -0.01 -0.07 -0.04 0.97 0.59 2dckA1 VAL 193 HG23 -0.45 -0.01 -0.11 -0.04 0.95 0.34 2dckA1 TYR 194 H -0.65 0.37 0.27 -0.55 8.29 7.73 2dckA1 TYR 194 HA -0.05 0.11 0.59 -0.75 4.56 4.46 2dckA1 TYR 194 HB2 -0.02 -0.01 0.05 -0.04 3.06 3.04 2dckA1 TYR 194 HB3 -0.03 -0.03 -0.01 -0.04 2.98 2.87 2dckA1 TYR 194 HD2 -0.02 -0.01 -0.19 -0.04 7.15 6.90 2dckA1 TYR 194 HE2 -0.02 -0.01 -0.23 -0.04 6.85 6.55 2dckA1 SER 195 H -0.38 0.41 0.10 -0.55 8.46 8.03 2dckA1 SER 195 HA -0.00 0.11 0.38 -0.75 4.49 4.22 2dckA1 SER 195 HB2 0.14 0.14 -0.02 -0.04 3.95 4.17 2dckA1 SER 195 HB3 -0.11 -0.08 0.07 -0.04 3.93 3.78 2dckA1 ASN 196 H -0.03 0.18 -0.08 -0.55 8.53 8.06 2dckA1 ASN 196 HA 0.07 0.09 0.65 -0.75 4.76 4.82 2dckA1 ASN 196 HB2 -0.02 0.05 -0.19 -0.04 2.88 2.68 2dckA1 ASN 196 HB3 -0.08 0.01 -0.23 -0.04 2.79 2.45 2dckA1 ASN 196 HD21 0.16 0.19 0.18 -0.04 7.03 7.51 2dckA1 ASN 196 HD22 0.11 0.64 0.22 -0.04 7.74 8.67 2dckA1 THR 197 H 0.09 0.75 0.33 -0.55 8.28 8.90 2dckA1 THR 197 HA 0.19 0.21 1.18 -0.75 4.39 5.23 2dckA1 THR 197 HB 0.08 -0.05 0.22 -0.04 4.32 4.53 2dckA1 THR 197 HG23 0.11 0.01 -0.15 -0.04 1.22 1.15 2dckA1 LEU 198 H 0.43 0.24 0.12 -0.55 8.37 8.60 2dckA1 LEU 198 HA 0.12 0.17 1.00 -0.75 4.35 4.87 2dckA1 LEU 198 HB2 0.22 -0.03 0.05 -0.04 1.64 1.84 2dckA1 LEU 198 HB3 0.11 0.04 0.17 -0.04 1.64 1.92 2dckA1 LEU 198 HG 0.04 0.01 -0.31 -0.04 1.64 1.35 2dckA1 LEU 198 HD13 0.08 0.01 -0.11 -0.04 0.93 0.87 2dckA1 LEU 198 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 2dckA1 THR 199 H 0.05 0.72 0.40 -0.55 8.28 8.91 2dckA1 THR 199 HA 0.03 0.20 1.08 -0.75 4.39 4.94 2dckA1 THR 199 HB 0.02 -0.05 0.13 -0.04 4.32 4.37 2dckA1 THR 199 HG23 0.01 0.02 -0.16 -0.04 1.22 1.05 2dckA1 ILE 200 H 0.02 0.21 0.15 -0.55 8.25 8.07 2dckA1 ILE 200 HA 0.03 0.43 1.05 -0.75 4.18 4.93 2dckA1 ILE 200 HB 0.05 -0.03 0.13 -0.04 1.89 1.99 2dckA1 ILE 200 HG12 0.13 0.03 -0.13 -0.04 1.49 1.47 2dckA1 ILE 200 HG13 0.07 -0.14 -0.43 -0.04 1.21 0.67 2dckA1 ILE 200 HG23 0.07 0.01 -0.23 -0.04 0.93 0.74 2dckA1 ILE 200 HD13 0.17 -0.00 -0.08 -0.04 0.88 0.93 2dckA1 GLY 201 H 0.01 0.43 0.09 -0.55 8.43 8.41 2dckA1 GLY 201 HA2 -0.00 -0.05 0.23 -0.51 4.01 3.68 2dckA1 GLY 201 HA3 0.00 0.21 0.44 -0.51 4.01 4.15 2dckA1 ALA 209 HA -0.03 0.13 0.34 -0.75 4.34 4.02 2dckA1 ALA 209 HB3 -0.03 -0.04 -0.09 -0.04 1.41 1.21 2dckA1 THR 210 H -0.05 0.53 0.28 -0.55 8.28 8.49 2dckA1 THR 210 HA -0.05 0.15 0.96 -0.75 4.39 4.70 2dckA1 THR 210 HB -0.06 -0.07 0.13 -0.04 4.32 4.27 2dckA1 THR 210 HG23 0.01 0.00 -0.10 -0.04 1.22 1.09 2dckA1 ARG 211 H -0.09 0.21 0.17 -0.55 8.46 8.20 2dckA1 ARG 211 HA -0.10 0.25 0.92 -0.75 4.34 4.65 2dckA1 ARG 211 HB2 -0.23 0.02 -0.08 -0.04 1.90 1.57 2dckA1 ARG 211 HB3 -0.18 -0.01 0.09 -0.04 1.80 1.65 2dckA1 ARG 211 HG2 -0.25 -0.06 -0.36 -0.04 1.67 0.96 2dckA1 ARG 211 HG3 -0.39 0.03 -0.18 -0.04 1.67 1.09 2dckA1 ARG 211 HD2 -0.39 -0.01 -0.10 -0.04 3.22 2.68 2dckA1 ARG 211 HD3 -1.01 -0.02 -0.16 -0.04 3.22 1.99 2dckA1 VAL 212 H -0.10 0.83 0.35 -0.55 8.24 8.77 2dckA1 VAL 212 HA -0.19 0.13 0.91 -0.75 4.13 4.23 2dckA1 VAL 212 HB -0.48 -0.05 0.04 -0.04 2.12 1.59 2dckA1 VAL 212 HG13 -0.71 0.03 -0.17 -0.04 0.97 0.09 2dckA1 VAL 212 HG23 -0.39 0.03 -0.22 -0.04 0.95 0.33 2dckA1 GLU 213 H -0.12 0.18 0.12 -0.55 8.60 8.23 2dckA1 GLU 213 HA -0.00 0.15 0.48 -0.75 4.29 4.17 2dckA1 GLU 213 HB2 -0.05 -0.02 0.12 -0.04 2.09 2.09 2dckA1 GLU 213 HB3 -0.02 0.01 0.03 -0.04 1.99 1.97 2dckA1 GLU 213 HG2 -0.08 -0.01 -0.01 -0.04 2.34 2.20 2dckA1 GLU 213 HG3 -0.04 0.01 0.01 -0.04 2.34 2.28 2dckA1 ALA 214 H -0.04 0.63 0.31 -0.55 8.40 8.75 2dckA1 ALA 214 HA -0.03 0.04 0.21 -0.75 4.34 3.80 2dckA1 ALA 214 HB3 -0.04 0.01 -0.14 -0.04 1.41 1.19 2dckA1 GLU 215 H -0.01 0.12 -0.26 -0.55 8.60 7.91 2dckA1 GLU 215 HA 0.01 0.14 0.22 -0.75 4.29 3.90 2dckA1 GLU 215 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 2dckA1 GLU 215 HB3 0.02 0.04 0.03 -0.04 1.99 2.04 2dckA1 GLU 215 HG2 -0.00 -0.02 -0.20 -0.04 2.34 2.07 2dckA1 GLU 215 HG3 0.01 0.01 -0.08 -0.04 2.34 2.25 2dckA1 SER 216 H -0.03 0.33 -0.50 -0.55 8.46 7.72 2dckA1 SER 216 HA -0.00 0.17 0.85 -0.75 4.49 4.76 2dckA1 SER 216 HB2 -0.03 -0.05 0.14 -0.04 3.95 3.97 2dckA1 SER 216 HB3 -0.04 -0.12 0.03 -0.04 3.93 3.76 2dckA1 MET 217 H 0.00 0.39 -0.24 -0.55 8.47 8.08 2dckA1 MET 217 HA 0.06 0.05 0.52 -0.75 4.52 4.38 2dckA1 MET 217 HB2 0.08 0.06 -0.06 -0.04 2.15 2.19 2dckA1 MET 217 HB3 0.18 0.06 0.00 -0.04 2.03 2.23 2dckA1 MET 217 HG2 -0.13 -0.04 -0.22 -0.04 2.63 2.19 2dckA1 MET 217 HG3 -0.06 0.09 -0.11 -0.04 2.56 2.44 2dckA1 MET 217 HE3 -0.15 -0.02 -0.31 -0.04 2.10 1.58 2dckA1 THR 218 H 0.12 0.48 0.35 -0.55 8.28 8.68 2dckA1 THR 218 HA 0.05 0.07 0.69 -0.75 4.39 4.45 2dckA1 THR 218 HB 0.08 -0.04 0.18 -0.04 4.32 4.50 2dckA1 THR 218 HG23 0.04 0.03 -0.04 -0.04 1.22 1.21 2dckA1 LYS 219 H 0.05 0.14 0.21 -0.55 8.42 8.25 2dckA1 LYS 219 HA 0.06 0.22 0.87 -0.75 4.32 4.71 2dckA1 LYS 219 HB2 0.04 -0.04 0.10 -0.04 1.87 1.94 2dckA1 LYS 219 HB3 0.05 0.03 -0.01 -0.04 1.79 1.83 2dckA1 LYS 219 HG2 0.05 -0.00 -0.08 -0.04 1.46 1.39 2dckA1 LYS 219 HG3 0.04 0.08 0.02 -0.04 1.46 1.57 2dckA1 LYS 219 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 2dckA1 LYS 219 HD3 0.06 0.09 -0.22 -0.04 1.68 1.57 2dckA1 LYS 219 HE2 0.04 -0.08 -0.03 -0.04 2.99 2.88 2dckA1 LYS 219 HE3 0.05 -0.05 -0.25 -0.04 2.99 2.70 2dckA1 GLY 220 H 0.05 0.54 0.46 -0.55 8.43 8.93 2dckA1 GLY 220 HA2 0.02 0.12 0.81 -0.51 4.01 4.45 2dckA1 GLY 220 HA3 0.03 -0.00 0.26 -0.51 4.01 3.79 2dckA1 GLY 221 H 0.00 0.12 0.18 -0.55 8.43 8.18 2dckA1 GLY 221 HA2 -0.02 0.06 0.28 -0.51 4.01 3.82 2dckA1 GLY 221 HA3 0.01 0.11 0.40 -0.51 4.01 4.02 2dckA1 PRO 222 HA -0.22 0.15 0.39 -0.51 4.44 4.25 2dckA1 PRO 222 HB2 -1.29 0.04 -0.09 -0.04 2.28 0.90 2dckA1 PRO 222 HB3 -0.37 0.04 0.09 -0.04 2.02 1.74 2dckA1 PRO 222 HG2 -0.10 -0.08 0.04 -0.04 2.03 1.85 2dckA1 PRO 222 HG3 -0.13 0.10 0.06 -0.04 2.03 2.02 2dckA1 PRO 222 HD2 -0.01 0.05 0.05 -0.04 3.68 3.73 2dckA1 PRO 222 HD3 -0.06 0.16 0.14 -0.04 3.65 3.84 2dckA1 TYR 223 H 0.08 -0.06 -0.03 -0.55 8.29 7.74 2dckA1 TYR 223 HA 0.02 0.33 0.97 -0.75 4.56 5.12 2dckA1 TYR 223 HB2 0.15 -0.19 0.00 -0.04 3.06 2.98 2dckA1 TYR 223 HB3 -0.12 0.04 0.08 -0.04 2.98 2.94 2dckA1 TYR 223 HD2 -0.03 -0.03 -0.02 -0.04 7.15 7.03 2dckA1 TYR 223 HE2 -0.04 -0.00 -0.03 -0.04 6.85 6.74 2dckA1 THR 224 H 0.16 0.02 0.03 -0.55 8.28 7.93 2dckA1 THR 224 HA 0.23 0.15 0.48 -0.75 4.39 4.49 2dckA1 THR 224 HB 0.09 0.01 0.10 -0.04 4.32 4.48 2dckA1 THR 224 HG23 0.08 0.04 -0.04 -0.04 1.22 1.26 2dckA1 SER 225 H 0.19 0.37 0.39 -0.55 8.46 8.87 2dckA1 SER 225 HA 0.10 0.09 0.67 -0.75 4.49 4.60 2dckA1 SER 225 HB2 0.10 -0.06 0.22 -0.04 3.95 4.17 2dckA1 SER 225 HB3 0.16 0.20 -0.14 -0.04 3.93 4.10 2dckA1 ASN 226 H 0.05 0.12 0.23 -0.55 8.53 8.39 2dckA1 ASN 226 HA 0.02 0.21 0.77 -0.75 4.76 5.01 2dckA1 ASN 226 HB2 0.02 -0.05 0.20 -0.04 2.88 3.02 2dckA1 ASN 226 HB3 0.01 0.03 0.12 -0.04 2.79 2.91 2dckA1 ASN 226 HD21 0.02 0.06 0.08 -0.04 7.03 7.15 2dckA1 ASN 226 HD22 0.02 -0.03 0.08 -0.04 7.74 7.77 2dckA1 ILE 227 H -0.01 0.73 0.41 -0.55 8.25 8.83 2dckA1 ILE 227 HA -0.06 0.13 0.56 -0.75 4.18 4.05 2dckA1 ILE 227 HB -0.28 -0.02 0.06 -0.04 1.89 1.61 2dckA1 ILE 227 HG12 -0.09 -0.06 -0.57 -0.04 1.49 0.72 2dckA1 ILE 227 HG13 -0.11 0.10 -0.46 -0.04 1.21 0.69 2dckA1 ILE 227 HG23 -0.23 0.01 -0.18 -0.04 0.93 0.48 2dckA1 ILE 227 HD13 -0.60 0.04 -0.31 -0.04 0.88 -0.02 2dckA1 THR 228 H -0.09 0.07 0.16 -0.55 8.28 7.86 2dckA1 THR 228 HA -0.02 0.15 0.84 -0.75 4.39 4.61 2dckA1 THR 228 HB -0.02 -0.00 0.02 -0.04 4.32 4.27 2dckA1 THR 228 HG23 -0.01 -0.00 -0.13 -0.04 1.22 1.04 2dckA1 SER 229 H -0.18 0.10 0.13 -0.55 8.46 7.96 2dckA1 SER 229 HA -0.16 0.12 0.56 -0.75 4.49 4.26 2dckA1 SER 229 HB2 -0.08 0.03 -0.09 -0.04 3.95 3.77 2dckA1 SER 229 HB3 -0.12 -0.03 0.05 -0.04 3.93 3.78 2dckA1 PRO 230 HA -0.18 0.04 0.31 -0.51 4.44 4.10 2dckA1 PRO 230 HB2 -0.18 0.01 0.05 -0.04 2.28 2.12 2dckA1 PRO 230 HB3 -0.18 0.05 0.09 -0.04 2.02 1.94 2dckA1 PRO 230 HG2 -1.44 -0.03 -0.19 -0.04 2.03 0.33 2dckA1 PRO 230 HG3 -0.33 0.19 -0.02 -0.04 2.03 1.83 2dckA1 PRO 230 HD2 -0.81 0.07 0.18 -0.04 3.68 3.09 2dckA1 PRO 230 HD3 -0.20 0.12 0.09 -0.04 3.65 3.62 2dckA1 PHE 231 H -0.64 0.26 -0.36 -0.55 8.34 7.05 2dckA1 PHE 231 HA -0.02 0.13 0.25 -0.75 4.62 4.22 2dckA1 PHE 231 HB2 -0.01 0.04 -0.01 -0.04 3.15 3.13 2dckA1 PHE 231 HB3 -0.01 0.09 0.02 -0.04 3.06 3.12 2dckA1 PHE 231 HD2 -0.06 0.04 -0.56 -0.04 7.28 6.66 2dckA1 PHE 231 HE2 -0.10 0.02 -0.51 -0.04 7.38 6.75 2dckA1 PHE 231 HZ -0.12 0.08 -0.54 -0.04 7.32 6.71 2dckA1 ASN 232 H 0.16 0.11 0.08 -0.55 8.53 8.33 2dckA1 ASN 232 HA 0.07 0.29 0.94 -0.75 4.76 5.29 2dckA1 ASN 232 HB2 0.06 -0.08 0.18 -0.04 2.88 3.00 2dckA1 ASN 232 HB3 0.04 0.02 0.04 -0.04 2.79 2.84 2dckA1 ASN 232 HD21 0.02 0.01 0.02 -0.04 7.03 7.03 2dckA1 ASN 232 HD22 0.03 -0.05 0.05 -0.04 7.74 7.73 2dckA1 GLY 233 H 0.07 0.67 0.29 -0.55 8.43 8.91 2dckA1 GLY 233 HA2 0.03 -0.10 0.64 -0.51 4.01 4.06 2dckA1 GLY 233 HA3 0.12 0.25 0.32 -0.51 4.01 4.20 2dckA1 VAL 234 H 0.05 0.49 0.27 -0.55 8.24 8.51 2dckA1 VAL 234 HA 0.01 0.25 1.06 -0.75 4.13 4.69 2dckA1 VAL 234 HB 0.04 0.10 -0.04 -0.04 2.12 2.17 2dckA1 VAL 234 HG13 0.03 -0.02 -0.42 -0.04 0.97 0.51 2dckA1 VAL 234 HG23 0.03 -0.03 -0.21 -0.04 0.95 0.70 2dckA1 ALA 235 H -0.03 0.71 0.30 -0.55 8.40 8.83 2dckA1 ALA 235 HA 0.04 0.29 0.91 -0.75 4.34 4.82 2dckA1 ALA 235 HB3 -0.43 -0.01 -0.01 -0.04 1.41 0.92 2dckA1 LEU 236 H -0.04 0.76 0.23 -0.55 8.37 8.77 2dckA1 LEU 236 HA 0.05 0.02 0.71 -0.75 4.35 4.38 2dckA1 LEU 236 HB2 0.08 -0.05 0.16 -0.04 1.64 1.79 2dckA1 LEU 236 HB3 0.08 0.02 0.04 -0.04 1.64 1.74 2dckA1 LEU 236 HG 0.04 0.05 -0.26 -0.04 1.64 1.43 2dckA1 LEU 236 HD13 0.08 0.02 -0.18 -0.04 0.93 0.81 2dckA1 LEU 236 HD23 0.06 0.03 -0.31 -0.04 0.89 0.64 2dckA1 TYR 237 H 0.26 0.11 0.05 -0.55 8.29 8.16 2dckA1 TYR 237 HA 0.03 0.13 0.87 -0.75 4.56 4.83 2dckA1 TYR 237 HB2 0.07 -0.03 -0.00 -0.04 3.06 3.05 2dckA1 TYR 237 HB3 -0.08 0.03 -0.05 -0.04 2.98 2.84 2dckA1 TYR 237 HD2 0.06 -0.05 -0.17 -0.04 7.15 6.95 2dckA1 TYR 237 HE2 0.07 0.06 -0.05 -0.04 6.85 6.89 2dckA1 ALA 238 H 0.21 0.03 0.13 -0.55 8.40 8.22 2dckA1 ALA 238 HA -0.01 0.21 0.95 -0.75 4.34 4.73 2dckA1 ALA 238 HB3 0.20 0.02 0.02 -0.04 1.41 1.61 2dckA1 ASN 239 H -0.02 0.15 0.10 -0.55 8.53 8.22 2dckA1 ASN 239 HA 0.02 0.16 0.53 -0.75 4.76 4.72 2dckA1 ASN 239 HB2 -0.00 0.00 0.14 -0.04 2.88 2.97 2dckA1 ASN 239 HB3 0.01 0.08 0.09 -0.04 2.79 2.92 2dckA1 ASN 239 HD21 -0.04 0.22 -0.07 -0.04 7.03 7.10 2dckA1 ASN 239 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.69 2dckA1 GLY 240 H 0.03 0.63 0.36 -0.55 8.43 8.90 2dckA1 GLY 240 HA2 0.02 0.01 0.33 -0.51 4.01 3.87 2dckA1 GLY 240 HA3 0.01 0.09 0.57 -0.51 4.01 4.17 2dckA1 ASP 241 H 0.07 0.44 -0.26 -0.55 8.40 8.11 2dckA1 ASP 241 HA 0.07 0.20 0.86 -0.75 4.63 5.00 2dckA1 ASP 241 HB2 0.11 0.04 0.25 -0.04 2.71 3.06 2dckA1 ASP 241 HB3 0.11 0.08 0.18 -0.04 2.70 3.03 2dckA1 ASN 242 H 0.06 0.60 0.44 -0.55 8.53 9.08 2dckA1 ASN 242 HA 0.07 0.14 0.87 -0.75 4.76 5.08 2dckA1 ASN 242 HB2 0.05 0.07 0.01 -0.04 2.88 2.98 2dckA1 ASN 242 HB3 0.05 -0.05 -0.26 -0.04 2.79 2.49 2dckA1 ASN 242 HD21 0.03 -0.12 -0.09 -0.04 7.03 6.80 2dckA1 ASN 242 HD22 0.03 0.41 -0.15 -0.04 7.74 8.00 2dckA1 VAL 243 H 0.07 0.49 0.38 -0.55 8.24 8.63 2dckA1 VAL 243 HA 0.08 0.44 0.79 -0.75 4.13 4.67 2dckA1 VAL 243 HB 0.11 -0.00 -0.04 -0.04 2.12 2.14 2dckA1 VAL 243 HG13 0.06 0.01 -0.19 -0.04 0.97 0.81 2dckA1 VAL 243 HG23 0.08 -0.04 -0.06 -0.04 0.95 0.89 2dckA1 SER 244 H 0.12 0.52 0.32 -0.55 8.46 8.87 2dckA1 SER 244 HA 0.11 0.24 0.98 -0.75 4.49 5.06 2dckA1 SER 244 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 2dckA1 SER 244 HB3 0.03 -0.06 -0.09 -0.04 3.93 3.77 2dckA1 PHE 245 H -0.23 0.63 0.43 -0.55 8.34 8.62 2dckA1 PHE 245 HA 0.04 0.06 0.56 -0.75 4.62 4.53 2dckA1 PHE 245 HB2 0.04 0.06 0.12 -0.04 3.15 3.33 2dckA1 PHE 245 HB3 0.03 0.05 -0.02 -0.04 3.06 3.08 2dckA1 PHE 245 HD2 0.06 0.09 -0.33 -0.04 7.28 7.06 2dckA1 PHE 245 HE2 -0.01 -0.01 -0.18 -0.04 7.38 7.14 2dckA1 PHE 245 HZ 0.02 -0.01 -0.15 -0.04 7.32 7.13 2dckA1 ASN 246 H 0.15 0.15 0.19 -0.55 8.53 8.47 2dckA1 ASN 246 HA -0.02 0.23 0.87 -0.75 4.76 5.09 2dckA1 ASN 246 HB2 0.07 -0.00 0.10 -0.04 2.88 3.01 2dckA1 ASN 246 HB3 0.05 -0.01 -0.06 -0.04 2.79 2.73 2dckA1 ASN 246 HD21 0.02 0.00 -0.14 -0.04 7.03 6.87 2dckA1 ASN 246 HD22 0.03 0.03 -0.39 -0.04 7.74 7.36 2dckA1 HIS 247 H 0.09 0.59 0.34 -0.55 8.41 8.89 2dckA1 HIS 247 HA 0.01 0.11 0.73 -0.75 4.63 4.72 2dckA1 HIS 247 HB2 0.11 0.02 -0.21 -0.04 3.26 3.15 2dckA1 HIS 247 HB3 -0.26 0.03 -0.02 -0.04 3.20 2.91 2dckA1 HIS 247 HD2 -2.27 -0.03 -0.41 -0.04 6.97 4.21 2dckA1 HIS 247 HE1 -0.11 -0.02 -0.03 -0.04 7.75 7.55 2dckA1 SER 248 H -0.45 0.18 0.06 -0.55 8.46 7.69 2dckA1 SER 248 HA -0.02 0.13 0.46 -0.75 4.49 4.31 2dckA1 SER 248 HB2 -0.19 0.01 0.05 -0.04 3.95 3.78 2dckA1 SER 248 HB3 -0.06 0.02 -0.10 -0.04 3.93 3.76 2dckA1 PHE 249 H 0.30 0.51 0.00 -0.55 8.34 8.60 2dckA1 PHE 249 HA 0.12 0.04 0.62 -0.75 4.62 4.65 2dckA1 PHE 249 HB2 0.18 0.13 -0.02 -0.04 3.15 3.40 2dckA1 PHE 249 HB3 0.30 0.16 -0.09 -0.04 3.06 3.40 2dckA1 PHE 249 HD2 0.16 0.10 -0.06 -0.04 7.28 7.44 2dckA1 PHE 249 HE2 -0.05 -0.03 -0.12 -0.04 7.38 7.14 2dckA1 PHE 249 HZ 0.10 -0.04 -0.13 -0.04 7.32 7.21 2dckA1 THR 250 H 0.15 0.09 0.15 -0.55 8.28 8.12 2dckA1 THR 250 HA 0.08 0.14 0.82 -0.75 4.39 4.67 2dckA1 THR 250 HB 0.03 0.00 0.06 -0.04 4.32 4.37 2dckA1 THR 250 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.08 2dckA1 LYS 251 H 0.17 0.05 0.10 -0.55 8.42 8.18 2dckA1 LYS 251 HA 0.06 0.25 0.88 -0.75 4.32 4.76 2dckA1 LYS 251 HB2 0.06 -0.09 0.09 -0.04 1.87 1.88 2dckA1 LYS 251 HB3 0.04 0.04 0.16 -0.04 1.79 1.99 2dckA1 LYS 251 HG2 0.06 0.02 -0.02 -0.04 1.46 1.48 2dckA1 LYS 251 HG3 0.11 -0.06 0.06 -0.04 1.46 1.53 2dckA1 LYS 251 HD2 0.06 0.05 0.08 -0.04 1.69 1.84 2dckA1 LYS 251 HD3 0.04 -0.02 0.04 -0.04 1.68 1.69 2dckA1 LYS 251 HE2 0.04 -0.04 0.04 -0.04 2.99 2.99 2dckA1 LYS 251 HE3 0.09 -0.06 0.02 -0.04 2.99 3.00 2dckA1 ALA 252 H -0.02 0.16 0.12 -0.55 8.40 8.12 2dckA1 ALA 252 HA -0.20 0.19 0.57 -0.75 4.34 4.14 2dckA1 ALA 252 HB3 -0.09 0.00 0.10 -0.04 1.41 1.38 2dckA1 ASN 253 H -0.05 0.08 -0.09 -0.55 8.53 7.92 2dckA1 ASN 253 HA -0.16 0.45 1.02 -0.75 4.76 5.32 2dckA1 ASN 253 HB2 -0.04 -0.10 -0.04 -0.04 2.88 2.66 2dckA1 ASN 253 HB3 0.01 0.00 -0.02 -0.04 2.79 2.74 2dckA1 ASN 253 HD21 0.02 0.04 -0.23 -0.04 7.03 6.82 2dckA1 ASN 253 HD22 0.03 -0.04 -0.17 -0.04 7.74 7.52 2dckA1 SER 254 H 0.24 0.61 0.25 -0.55 8.46 9.01 2dckA1 SER 254 HA 0.11 0.18 0.88 -0.75 4.49 4.90 2dckA1 SER 254 HB2 0.16 0.04 -0.12 -0.04 3.95 3.99 2dckA1 SER 254 HB3 -0.12 -0.09 0.06 -0.04 3.93 3.74 2dckA1 SER 255 H -0.03 0.02 0.25 -0.55 8.46 8.15 2dckA1 SER 255 HA 0.16 0.26 0.98 -0.75 4.49 5.14 2dckA1 SER 255 HB2 0.02 -0.06 0.15 -0.04 3.95 4.01 2dckA1 SER 255 HB3 0.03 0.02 -0.10 -0.04 3.93 3.84 2dckA1 PHE 256 H 0.38 0.78 0.35 -0.55 8.34 9.30 2dckA1 PHE 256 HA 0.16 0.32 1.10 -0.75 4.62 5.44 2dckA1 PHE 256 HB2 0.29 -0.03 0.07 -0.04 3.15 3.45 2dckA1 PHE 256 HB3 0.39 0.01 -0.11 -0.04 3.06 3.32 2dckA1 PHE 256 HD2 0.16 0.03 -0.21 -0.04 7.28 7.22 2dckA1 PHE 256 HE2 0.15 0.02 -0.18 -0.04 7.38 7.33 2dckA1 PHE 256 HZ -0.06 0.04 -0.17 -0.04 7.32 7.09 2dckA1 SER 257 H 0.21 0.71 0.32 -0.55 8.46 9.16 2dckA1 SER 257 HA 0.27 0.25 0.94 -0.75 4.49 5.19 2dckA1 SER 257 HB2 0.13 -0.02 0.08 -0.04 3.95 4.10 2dckA1 SER 257 HB3 0.12 0.01 -0.10 -0.04 3.93 3.92 2dckA1 LEU 258 H 0.12 0.84 0.36 -0.55 8.37 9.14 2dckA1 LEU 258 HA -0.19 0.24 1.21 -0.75 4.35 4.85 2dckA1 LEU 258 HB2 -1.28 -0.02 -0.03 -0.04 1.64 0.27 2dckA1 LEU 258 HB3 -0.53 -0.03 0.12 -0.04 1.64 1.16 2dckA1 LEU 258 HG -0.17 0.02 -0.40 -0.04 1.64 1.04 2dckA1 LEU 258 HD13 -0.23 0.05 -0.14 -0.04 0.93 0.57 2dckA1 LEU 258 HD23 -0.26 -0.01 -0.18 -0.04 0.89 0.40 2dckA1 ARG 259 H -0.50 0.61 0.33 -0.55 8.46 8.35 2dckA1 ARG 259 HA -0.11 0.36 1.12 -0.75 4.34 4.96 2dckA1 ARG 259 HB2 -0.59 -0.02 -0.04 -0.04 1.90 1.21 2dckA1 ARG 259 HB3 -1.30 -0.11 0.18 -0.04 1.80 0.53 2dckA1 ARG 259 HG2 -0.50 -0.03 -0.23 -0.04 1.67 0.87 2dckA1 ARG 259 HG3 -0.15 0.08 -0.15 -0.04 1.67 1.41 2dckA1 ARG 259 HD2 -0.14 -0.02 -0.11 -0.04 3.22 2.91 2dckA1 ARG 259 HD3 -0.24 -0.03 -0.10 -0.04 3.22 2.80 2dckA1 GLY 260 H -0.16 0.63 0.38 -0.55 8.43 8.74 2dckA1 GLY 260 HA2 -0.26 0.05 0.62 -0.51 4.01 3.91 2dckA1 GLY 260 HA3 -1.05 0.03 0.37 -0.51 4.01 2.85 2dckA1 ALA 261 H -0.43 0.57 0.33 -0.55 8.40 8.32 2dckA1 ALA 261 HA -0.05 0.05 0.46 -0.75 4.34 4.05 2dckA1 ALA 261 HB3 -0.01 0.02 -0.26 -0.04 1.41 1.12 2dckA1 SER 262 H -0.05 0.45 0.06 -0.55 8.46 8.38 2dckA1 SER 262 HA -0.22 0.19 0.86 -0.75 4.49 4.57 2dckA1 SER 262 HB2 -0.15 0.01 0.08 -0.04 3.95 3.85 2dckA1 SER 262 HB3 -0.10 0.07 -0.21 -0.04 3.93 3.65 2dckA1 ASN 263 H -0.33 0.25 0.22 -0.55 8.53 8.13 2dckA1 ASN 263 HA -0.50 0.22 0.75 -0.75 4.76 4.48 2dckA1 ASN 263 HB2 -0.12 0.04 0.09 -0.04 2.88 2.86 2dckA1 ASN 263 HB3 -0.66 -0.00 0.05 -0.04 2.79 2.15 2dckA1 ASN 263 HD21 0.02 0.02 -0.15 -0.04 7.03 6.88 2dckA1 ASN 263 HD22 0.01 0.05 -0.09 -0.04 7.74 7.67 2dckA1 ASN 264 H -0.10 0.13 -0.15 -0.55 8.53 7.87 2dckA1 ASN 264 HA -0.08 0.19 0.60 -0.75 4.76 4.72 2dckA1 ASN 264 HB2 -0.00 -0.10 0.20 -0.04 2.88 2.93 2dckA1 ASN 264 HB3 -0.02 0.14 -0.20 -0.04 2.79 2.68 2dckA1 ASN 264 HD21 0.10 0.52 0.10 -0.04 7.03 7.71 2dckA1 ASN 264 HD22 0.03 0.00 -0.07 -0.04 7.74 7.67 2dckA1 SER 265 H -0.00 0.17 0.16 -0.55 8.46 8.24 2dckA1 SER 265 HA -0.01 0.14 0.70 -0.75 4.49 4.57 2dckA1 SER 265 HB2 0.02 0.05 0.20 -0.04 3.95 4.17 2dckA1 SER 265 HB3 0.01 -0.03 0.10 -0.04 3.93 3.98 2dckA1 ASN 266 H 0.02 -0.04 -0.26 -0.55 8.53 7.71 2dckA1 ASN 266 HA 0.01 0.08 0.63 -0.75 4.76 4.73 2dckA1 ASN 266 HB2 0.17 -0.02 0.02 -0.04 2.88 3.01 2dckA1 ASN 266 HB3 0.19 0.04 -0.07 -0.04 2.79 2.90 2dckA1 ASN 266 HD21 0.08 -0.04 0.04 -0.04 7.03 7.07 2dckA1 ASN 266 HD22 0.16 0.48 0.12 -0.04 7.74 8.46 2dckA1 MET 267 H -0.07 0.06 0.14 -0.55 8.47 8.05 2dckA1 MET 267 HA -0.18 0.25 0.44 -0.75 4.52 4.28 2dckA1 MET 267 HB2 -0.08 0.01 0.11 -0.04 2.15 2.14 2dckA1 MET 267 HB3 -0.15 -0.06 0.05 -0.04 2.03 1.83 2dckA1 MET 267 HG2 -0.20 0.02 -0.41 -0.04 2.63 1.99 2dckA1 MET 267 HG3 -0.12 0.08 -0.25 -0.04 2.56 2.24 2dckA1 MET 267 HE3 -0.05 -0.01 -0.05 -0.04 2.10 1.95 2dckA1 ALA 268 H -0.32 0.72 0.36 -0.55 8.40 8.60 2dckA1 ALA 268 HA -2.61 0.12 0.79 -0.75 4.34 1.89 2dckA1 ALA 268 HB3 -0.37 -0.02 -0.06 -0.04 1.41 0.92 2dckA1 ARG 269 H -1.33 0.16 0.10 -0.55 8.46 6.84 2dckA1 ARG 269 HA -0.36 0.40 1.04 -0.75 4.34 4.66 2dckA1 ARG 269 HB2 -0.06 -0.09 0.01 -0.04 1.90 1.72 2dckA1 ARG 269 HB3 -0.24 -0.02 -0.14 -0.04 1.80 1.36 2dckA1 ARG 269 HG2 -0.42 0.00 -0.15 -0.04 1.67 1.06 2dckA1 ARG 269 HG3 -0.34 0.11 -0.32 -0.04 1.67 1.08 2dckA1 ARG 269 HD2 -0.01 0.03 -0.22 -0.04 3.22 2.98 2dckA1 ARG 269 HD3 -0.11 -0.00 -0.19 -0.04 3.22 2.88 2dckA1 VAL 270 H -0.12 0.58 0.23 -0.55 8.24 8.37 2dckA1 VAL 270 HA 0.11 0.11 0.77 -0.75 4.13 4.37 2dckA1 VAL 270 HB 0.26 -0.02 0.02 -0.04 2.12 2.33 2dckA1 VAL 270 HG13 0.14 0.03 -0.28 -0.04 0.97 0.81 2dckA1 VAL 270 HG23 0.14 -0.00 -0.35 -0.04 0.95 0.69 2dckA1 ASP 271 H 0.06 0.57 0.33 -0.55 8.40 8.81 2dckA1 ASP 271 HA -0.06 0.13 0.90 -0.75 4.63 4.85 2dckA1 ASP 271 HB2 0.02 0.07 0.13 -0.04 2.71 2.89 2dckA1 ASP 271 HB3 -0.02 0.06 -0.00 -0.04 2.70 2.70 2dckA1 LEU 272 H -0.10 0.70 0.36 -0.55 8.37 8.79 2dckA1 LEU 272 HA 0.05 0.34 1.04 -0.75 4.35 5.03 2dckA1 LEU 272 HB2 0.01 -0.03 -0.12 -0.04 1.64 1.46 2dckA1 LEU 272 HB3 -0.23 -0.04 -0.07 -0.04 1.64 1.26 2dckA1 LEU 272 HG -0.23 0.00 -0.49 -0.04 1.64 0.88 2dckA1 LEU 272 HD13 -0.09 0.05 -0.06 -0.04 0.93 0.79 2dckA1 LEU 272 HD23 -0.65 -0.00 -0.20 -0.04 0.89 -0.00 2dckA1 ARG 273 H -0.04 0.62 0.30 -0.55 8.46 8.79 2dckA1 ARG 273 HA -0.08 0.29 0.88 -0.75 4.34 4.68 2dckA1 ARG 273 HB2 -0.03 -0.08 -0.14 -0.04 1.90 1.62 2dckA1 ARG 273 HB3 -0.04 -0.06 -0.42 -0.04 1.80 1.24 2dckA1 ARG 273 HG2 -0.03 0.01 -0.46 -0.04 1.67 1.15 2dckA1 ARG 273 HG3 -0.02 -0.07 -0.54 -0.04 1.67 1.00 2dckA1 ARG 273 HD2 -0.01 -0.05 -0.24 -0.04 3.22 2.88 2dckA1 ARG 273 HD3 -0.02 0.10 -0.33 -0.04 3.22 2.93 2dckA1 ILE 274 H -0.09 0.64 0.18 -0.55 8.25 8.44 2dckA1 ILE 274 HA -0.08 0.34 1.00 -0.75 4.18 4.69 2dckA1 ILE 274 HB -0.13 0.05 0.06 -0.04 1.89 1.83 2dckA1 ILE 274 HG12 -0.16 0.04 -0.13 -0.04 1.49 1.20 2dckA1 ILE 274 HG13 -0.23 -0.16 -0.61 -0.04 1.21 0.17 2dckA1 ILE 274 HG23 -0.22 0.02 -0.11 -0.04 0.93 0.58 2dckA1 ILE 274 HD13 -0.47 0.00 -0.17 -0.04 0.88 0.20 2dckA1 GLY 275 H -0.03 0.43 0.22 -0.55 8.43 8.50 2dckA1 GLY 275 HA2 -0.01 -0.07 0.38 -0.51 4.01 3.81 2dckA1 GLY 275 HA3 -0.01 0.14 0.56 -0.51 4.01 4.19 2dckA1 GLY 276 H -0.03 0.11 -0.38 -0.55 8.43 7.59 2dckA1 GLY 276 HA2 -0.01 -0.03 0.19 -0.51 4.01 3.65 2dckA1 GLY 276 HA3 -0.01 0.12 0.36 -0.51 4.01 3.97 2dckA1 GLN 277 H -0.03 0.39 -0.72 -0.55 8.47 7.56 2dckA1 GLN 277 HA -0.02 0.08 0.72 -0.75 4.36 4.38 2dckA1 GLN 277 HB2 -0.03 0.23 0.10 -0.04 2.15 2.41 2dckA1 GLN 277 HB3 -0.03 0.08 -0.12 -0.04 2.02 1.91 2dckA1 GLN 277 HG2 -0.02 -0.05 0.03 -0.04 2.40 2.32 2dckA1 GLN 277 HG3 -0.02 0.01 -0.04 -0.04 2.39 2.30 2dckA1 GLN 277 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.90 2dckA1 GLN 277 HE22 -0.01 0.02 0.03 -0.04 7.69 7.69 2dckA1 ASN 278 H -0.03 0.12 0.18 -0.55 8.53 8.25 2dckA1 ASN 278 HA -0.05 0.11 0.51 -0.75 4.76 4.57 2dckA1 ASN 278 HB2 -0.03 0.00 0.17 -0.04 2.88 2.98 2dckA1 ASN 278 HB3 -0.04 -0.04 0.05 -0.04 2.79 2.73 2dckA1 ASN 278 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 2dckA1 ASN 278 HD22 -0.01 -0.00 0.06 -0.04 7.74 7.74 2dckA1 ARG 279 H -0.09 0.64 0.45 -0.55 8.46 8.90 2dckA1 ARG 279 HA -0.07 0.20 0.93 -0.75 4.34 4.65 2dckA1 ARG 279 HB2 -0.19 -0.03 -0.11 -0.04 1.90 1.52 2dckA1 ARG 279 HB3 -0.12 -0.04 0.12 -0.04 1.80 1.72 2dckA1 ARG 279 HG2 -0.09 0.16 -0.29 -0.04 1.67 1.41 2dckA1 ARG 279 HG3 -0.16 -0.10 -0.12 -0.04 1.67 1.24 2dckA1 ARG 279 HD2 -0.06 0.05 -0.04 -0.04 3.22 3.13 2dckA1 ARG 279 HD3 -0.05 -0.04 -0.07 -0.04 3.22 3.01 2dckA1 GLY 280 H -0.10 0.12 0.21 -0.55 8.43 8.11 2dckA1 GLY 280 HA2 -0.10 0.02 0.34 -0.51 4.01 3.76 2dckA1 GLY 280 HA3 -0.18 0.23 0.84 -0.51 4.01 4.39 2dckA1 THR 281 H -0.18 0.28 0.21 -0.55 8.28 8.04 2dckA1 THR 281 HA -0.28 0.20 0.91 -0.75 4.39 4.47 2dckA1 THR 281 HB -0.24 -0.00 0.04 -0.04 4.32 4.07 2dckA1 THR 281 HG23 -0.71 0.01 -0.24 -0.04 1.22 0.23 2dckA1 PHE 282 H -0.17 0.68 0.30 -0.55 8.34 8.60 2dckA1 PHE 282 HA -0.64 0.11 0.70 -0.75 4.62 4.04 2dckA1 PHE 282 HB2 -0.09 -0.03 0.11 -0.04 3.15 3.10 2dckA1 PHE 282 HB3 -0.29 0.03 -0.08 -0.04 3.06 2.68 2dckA1 PHE 282 HD2 0.14 0.06 -0.14 -0.04 7.28 7.30 2dckA1 PHE 282 HE2 0.11 0.07 -0.15 -0.04 7.38 7.36 2dckA1 PHE 282 HZ 0.15 -0.03 -0.21 -0.04 7.32 7.20 2dckA1 TYR 283 H -1.54 0.20 0.16 -0.55 8.29 6.55 2dckA1 TYR 283 HA -0.47 0.31 0.95 -0.75 4.56 4.59 2dckA1 TYR 283 HB2 -0.56 -0.02 0.03 -0.04 3.06 2.47 2dckA1 TYR 283 HB3 -0.32 0.01 -0.11 -0.04 2.98 2.53 2dckA1 TYR 283 HD2 -0.58 0.02 -0.10 -0.04 7.15 6.45 2dckA1 TYR 283 HE2 -0.14 0.04 -0.09 -0.04 6.85 6.62 2dckA1 PHE 284 H -0.17 0.66 0.22 -0.55 8.34 8.49 2dckA1 PHE 284 HA 0.02 0.12 0.81 -0.75 4.62 4.82 2dckA1 PHE 284 HB2 -0.14 -0.04 -0.02 -0.04 3.15 2.90 2dckA1 PHE 284 HB3 -0.04 0.06 -0.03 -0.04 3.06 3.01 2dckA1 PHE 284 HD2 -0.05 0.05 -0.26 -0.04 7.28 6.98 2dckA1 PHE 284 HE2 -0.03 0.07 -0.13 -0.04 7.38 7.26 2dckA1 PHE 284 HZ -0.16 -0.00 -0.23 -0.04 7.32 6.89 2dckA1 GLY 285 H 0.08 0.19 0.11 -0.55 8.43 8.26 2dckA1 GLY 285 HA2 -0.03 0.04 0.31 -0.51 4.01 3.82 2dckA1 GLY 285 HA3 0.02 0.03 0.29 -0.51 4.01 3.84 2dckA1 ASP 286 H 0.08 0.16 -0.02 -0.55 8.40 8.08 2dckA1 ASP 286 HA -0.02 0.35 0.41 -0.75 4.63 4.62 2dckA1 ASP 286 HB2 0.05 -0.14 0.15 -0.04 2.71 2.72 2dckA1 ASP 286 HB3 0.06 0.20 -0.10 -0.04 2.70 2.82 2dckA1 GLN 287 H -0.14 0.10 0.00 -0.55 8.47 7.89 2dckA1 GLN 287 HA -0.16 0.37 0.36 -0.75 4.36 4.17 2dckA1 GLN 287 HB2 -0.25 0.07 0.00 -0.04 2.15 1.94 2dckA1 GLN 287 HB3 -0.19 -0.08 -0.31 -0.04 2.02 1.40 2dckA1 GLN 287 HG2 -1.09 0.01 -0.20 -0.04 2.40 1.08 2dckA1 GLN 287 HG3 -0.41 0.02 -0.08 -0.04 2.39 1.87 2dckA1 GLN 287 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.83 2dckA1 GLN 287 HE22 -0.14 0.04 -0.04 -0.04 7.69 7.51 2dckA1 TYR 288 H 0.01 -0.01 -0.39 -0.55 8.29 7.35 2dckA1 TYR 288 HA 0.03 0.19 0.67 -0.75 4.56 4.69 2dckA1 TYR 288 HB2 0.04 -0.06 0.03 -0.04 3.06 3.02 2dckA1 TYR 288 HB3 0.04 0.09 -0.00 -0.04 2.98 3.06 2dckA1 TYR 288 HD2 0.02 0.02 -0.03 -0.04 7.15 7.12 2dckA1 TYR 288 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 2dckA1 PRO 289 HA 0.19 0.30 0.44 -0.51 4.44 4.86 2dckA1 PRO 289 HB2 0.18 -0.04 -0.03 -0.04 2.28 2.35 2dckA1 PRO 289 HB3 0.31 -0.02 -0.08 -0.04 2.02 2.18 2dckA1 PRO 289 HG2 0.20 0.06 -0.01 -0.04 2.03 2.24 2dckA1 PRO 289 HG3 0.18 0.03 -0.08 -0.04 2.03 2.12 2dckA1 PRO 289 HD2 0.19 0.04 0.20 -0.04 3.68 4.06 2dckA1 PRO 289 HD3 0.05 0.29 0.29 -0.04 3.65 4.24 2dckA1 ALA 290 H 0.15 0.57 0.45 -0.55 8.40 9.03 2dckA1 ALA 290 HA 0.13 0.09 0.78 -0.75 4.34 4.58 2dckA1 ALA 290 HB3 0.21 0.01 -0.04 -0.04 1.41 1.55 2dckA1 VAL 291 H 0.12 0.18 0.18 -0.55 8.24 8.17 2dckA1 VAL 291 HA 0.15 0.31 0.98 -0.75 4.13 4.81 2dckA1 VAL 291 HB 0.07 -0.01 0.11 -0.04 2.12 2.26 2dckA1 VAL 291 HG13 0.08 -0.02 -0.30 -0.04 0.97 0.70 2dckA1 VAL 291 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.75 2dckA1 TYR 292 H 0.30 0.66 0.35 -0.55 8.29 9.05 2dckA1 TYR 292 HA 0.05 0.15 0.95 -0.75 4.56 4.96 2dckA1 TYR 292 HB2 -0.31 0.16 0.09 -0.04 3.06 2.96 2dckA1 TYR 292 HB3 -0.05 -0.07 0.14 -0.04 2.98 2.95 2dckA1 TYR 292 HD2 0.10 0.02 -0.11 -0.04 7.15 7.12 2dckA1 TYR 292 HE2 -0.03 0.03 0.03 -0.04 6.85 6.84 2dckA1 THR 293 H -0.48 0.23 0.17 -0.55 8.28 7.65 2dckA1 THR 293 HA 0.25 0.31 1.04 -0.75 4.39 5.24 2dckA1 THR 293 HB -0.08 -0.00 0.09 -0.04 4.32 4.29 2dckA1 THR 293 HG23 0.06 -0.01 -0.26 -0.04 1.22 0.97 2dckA1 ILE 294 H 0.29 0.76 0.39 -0.55 8.25 9.14 2dckA1 ILE 294 HA 0.04 0.12 0.86 -0.75 4.18 4.46 2dckA1 ILE 294 HB 0.05 -0.06 0.17 -0.04 1.89 2.02 2dckA1 ILE 294 HG12 -0.06 0.07 0.01 -0.04 1.49 1.47 2dckA1 ILE 294 HG13 -0.24 -0.05 -0.20 -0.04 1.21 0.68 2dckA1 ILE 294 HG23 -0.04 0.03 -0.06 -0.04 0.93 0.82 2dckA1 ILE 294 HD13 -0.91 -0.01 -0.27 -0.04 0.88 -0.35 2dckA1 ASN 295 H 0.04 0.21 0.13 -0.55 8.53 8.37 2dckA1 ASN 295 HA 0.10 0.03 0.79 -0.75 4.76 4.93 2dckA1 ASN 295 HB2 0.02 0.04 0.07 -0.04 2.88 2.97 2dckA1 ASN 295 HB3 0.03 0.01 0.01 -0.04 2.79 2.80 2dckA1 ASN 295 HD21 0.03 0.02 -0.10 -0.04 7.03 6.93 2dckA1 ASN 295 HD22 0.05 -0.04 -0.01 -0.04 7.74 7.70 2dckA1 ASN 296 H 0.09 0.10 0.10 -0.55 8.53 8.28 2dckA1 ASN 296 HA 0.06 -0.03 0.26 -0.75 4.76 4.30 2dckA1 ASN 296 HB2 0.03 0.19 -0.11 -0.04 2.88 2.94 2dckA1 ASN 296 HB3 0.02 -0.01 0.14 -0.04 2.79 2.90 2dckA1 ASN 296 HD21 0.01 -0.00 -0.06 -0.04 7.03 6.94 2dckA1 ASN 296 HD22 0.02 0.05 -0.10 -0.04 7.74 7.67 2dckA1 ILE 297 H 0.18 0.54 0.16 -0.55 8.25 8.59 2dckA1 ILE 297 HA 0.07 0.18 0.81 -0.75 4.18 4.49 2dckA1 ILE 297 HB 0.44 -0.06 0.05 -0.04 1.89 2.28 2dckA1 ILE 297 HG12 0.16 -0.04 -0.42 -0.04 1.49 1.15 2dckA1 ILE 297 HG13 0.02 -0.05 -0.13 -0.04 1.21 1.01 2dckA1 ILE 297 HG23 0.08 0.00 -0.22 -0.04 0.93 0.75 2dckA1 ILE 297 HD13 -0.01 0.03 0.00 -0.04 0.88 0.87 2dckA1 ASN 298 H 0.01 0.24 0.19 -0.55 8.53 8.42 2dckA1 ASN 298 HA -0.18 0.21 0.84 -0.75 4.76 4.87 2dckA1 ASN 298 HB2 -0.04 -0.02 0.06 -0.04 2.88 2.84 2dckA1 ASN 298 HB3 -0.03 0.03 0.20 -0.04 2.79 2.94 2dckA1 ASN 298 HD21 -0.04 -0.02 -0.05 -0.04 7.03 6.88 2dckA1 ASN 298 HD22 -0.03 0.02 -0.00 -0.04 7.74 7.68 2dckA1 HIS 299 H -0.58 0.43 0.35 -0.55 8.41 8.06 2dckA1 HIS 299 HA -0.09 0.17 0.79 -0.75 4.63 4.74 2dckA1 HIS 299 HB2 -0.32 0.05 -0.02 -0.04 3.26 2.93 2dckA1 HIS 299 HB3 -0.18 -0.02 -0.16 -0.04 3.20 2.80 2dckA1 HIS 299 HD2 0.09 0.00 -0.26 -0.04 6.97 6.76 2dckA1 HIS 299 HE1 0.19 0.04 -0.22 -0.04 7.75 7.72 2dckA1 GLY 300 H -0.30 0.03 0.25 -0.55 8.43 7.86 2dckA1 GLY 300 HA2 -0.06 -0.10 0.40 -0.51 4.01 3.73 2dckA1 GLY 300 HA3 -0.02 0.08 0.35 -0.51 4.01 3.91 2dckA1 ILE 301 H 0.03 0.02 0.10 -0.55 8.25 7.86 2dckA1 ILE 301 HA 0.18 0.11 -0.27 -0.75 4.18 3.45 2dckA1 ILE 301 HB 0.05 -0.01 0.01 -0.04 1.89 1.90 2dckA1 ILE 301 HG12 0.04 -0.06 -0.37 -0.04 1.49 1.06 2dckA1 ILE 301 HG13 0.02 -0.07 0.03 -0.04 1.21 1.16 2dckA1 ILE 301 HG23 0.09 -0.02 -0.13 -0.04 0.93 0.83 2dckA1 ILE 301 HD13 0.02 0.03 -0.03 -0.04 0.88 0.87 2dckA1 GLY 302 H 0.15 0.53 0.20 -0.55 8.43 8.76 2dckA1 GLY 302 HA2 0.07 -0.05 0.37 -0.51 4.01 3.89 2dckA1 GLY 302 HA3 0.07 0.12 0.45 -0.51 4.01 4.14 2dckA1 ASN 303 H 0.05 0.05 0.14 -0.55 8.53 8.23 2dckA1 ASN 303 HA 0.07 0.05 0.39 -0.75 4.76 4.51 2dckA1 ASN 303 HB2 0.03 -0.03 0.14 -0.04 2.88 2.98 2dckA1 ASN 303 HB3 0.04 0.03 0.04 -0.04 2.79 2.85 2dckA1 ASN 303 HD21 0.01 0.01 -0.08 -0.04 7.03 6.93 2dckA1 ASN 303 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.68 2dckA1 GLN 304 H 0.16 0.41 0.36 -0.55 8.47 8.85 2dckA1 GLN 304 HA 0.07 0.07 0.74 -0.75 4.36 4.49 2dckA1 GLN 304 HB2 0.37 0.02 0.08 -0.04 2.15 2.58 2dckA1 GLN 304 HB3 0.06 -0.12 0.02 -0.04 2.02 1.94 2dckA1 GLN 304 HG2 0.10 0.17 -0.43 -0.04 2.40 2.21 2dckA1 GLN 304 HG3 0.13 0.16 -0.17 -0.04 2.39 2.47 2dckA1 GLN 304 HE21 -0.00 -0.01 0.05 -0.04 6.97 6.97 2dckA1 GLN 304 HE22 0.03 -0.07 0.14 -0.04 7.69 7.75 2dckA1 LEU 305 H 0.01 0.11 0.18 -0.55 8.37 8.13 2dckA1 LEU 305 HA -0.05 0.10 0.54 -0.75 4.35 4.19 2dckA1 LEU 305 HB2 -0.00 0.02 0.06 -0.04 1.64 1.68 2dckA1 LEU 305 HB3 -0.02 -0.12 0.10 -0.04 1.64 1.57 2dckA1 LEU 305 HG -0.05 0.11 -0.28 -0.04 1.64 1.38 2dckA1 LEU 305 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.72 2dckA1 LEU 305 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.71 2dckA1 VAL 306 H -0.34 0.80 0.47 -0.55 8.24 8.63 2dckA1 VAL 306 HA -0.13 0.24 0.97 -0.75 4.13 4.46 2dckA1 VAL 306 HB -1.42 -0.03 0.15 -0.04 2.12 0.78 2dckA1 VAL 306 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 2dckA1 VAL 306 HG23 0.02 0.02 -0.08 -0.04 0.95 0.86 2dckA1 GLU 307 H -0.06 0.68 0.32 -0.55 8.60 8.99 2dckA1 GLU 307 HA 0.02 0.29 1.07 -0.75 4.29 4.92 2dckA1 GLU 307 HB2 -0.01 -0.08 -0.08 -0.04 2.09 1.88 2dckA1 GLU 307 HB3 0.02 0.03 -0.13 -0.04 1.99 1.87 2dckA1 GLU 307 HG2 0.00 0.05 -0.15 -0.04 2.34 2.20 2dckA1 GLU 307 HG3 -0.03 -0.08 -0.47 -0.04 2.34 1.72 2dckA1 LEU 308 H 0.07 0.70 0.31 -0.55 8.37 8.91 2dckA1 LEU 308 HA 0.11 0.34 0.89 -0.75 4.35 4.92 2dckA1 LEU 308 HB2 0.09 -0.04 0.11 -0.04 1.64 1.76 2dckA1 LEU 308 HB3 0.08 -0.03 -0.09 -0.04 1.64 1.56 2dckA1 LEU 308 HG 0.14 -0.06 -0.46 -0.04 1.64 1.23 2dckA1 LEU 308 HD13 0.07 -0.01 -0.18 -0.04 0.93 0.76 2dckA1 LEU 308 HD23 0.18 0.03 -0.13 -0.04 0.89 0.93 2dckA1 ILE 309 H 0.08 0.58 0.27 -0.55 8.25 8.63 2dckA1 ILE 309 HA 0.07 0.31 1.11 -0.75 4.18 4.92 2dckA1 ILE 309 HB 0.04 0.01 -0.34 -0.04 1.89 1.55 2dckA1 ILE 309 HG12 0.04 -0.04 -0.37 -0.04 1.49 1.09 2dckA1 ILE 309 HG13 0.05 0.21 -0.18 -0.04 1.21 1.25 2dckA1 ILE 309 HG23 0.03 -0.00 -0.18 -0.04 0.93 0.73 2dckA1 ILE 309 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.72 2dckA1 VAL 310 H 0.08 0.60 0.28 -0.55 8.24 8.65 2dckA1 VAL 310 HA 0.15 0.06 0.93 -0.75 4.13 4.51 2dckA1 VAL 310 HB 0.09 0.15 0.14 -0.04 2.12 2.46 2dckA1 VAL 310 HG13 0.07 -0.03 -0.28 -0.04 0.97 0.70 2dckA1 VAL 310 HG23 0.22 0.06 -0.02 -0.04 0.95 1.18 2dckA1 THR 311 H 0.11 0.11 0.23 -0.55 8.28 8.18 2dckA1 THR 311 HA 0.04 0.14 0.84 -0.75 4.39 4.65 2dckA1 THR 311 HB 0.03 0.05 0.15 -0.04 4.32 4.51 2dckA1 THR 311 HG23 0.03 0.02 -0.21 -0.04 1.22 1.02 2dckA1 ALA 312 H 0.19 0.02 0.13 -0.55 8.40 8.19 2dckA1 ALA 312 HA 0.07 0.33 0.93 -0.75 4.34 4.91 2dckA1 ALA 312 HB3 0.25 0.01 0.04 -0.04 1.41 1.67 2dckA1 ASP 313 H -0.10 -0.01 -0.18 -0.55 8.40 7.55 2dckA1 ASP 313 HA -1.07 0.04 0.47 -0.75 4.63 3.31 2dckA1 ASP 313 HB2 -0.52 0.04 -0.04 -0.04 2.71 2.15 2dckA1 ASP 313 HB3 -0.22 -0.11 0.01 -0.04 2.70 2.35 2dckA1 ASP 314 H -0.59 -0.05 0.27 -0.55 8.40 7.47 2dckA1 ASP 314 HA -0.13 0.20 0.72 -0.75 4.63 4.67 2dckA1 ASP 314 HB2 -0.05 0.02 0.17 -0.04 2.71 2.81 2dckA1 ASP 314 HB3 -0.06 0.13 -0.15 -0.04 2.70 2.58 2dckA1 GLY 315 H -0.34 0.06 0.19 -0.55 8.43 7.78 2dckA1 GLY 315 HA2 -0.15 0.06 0.35 -0.51 4.01 3.76 2dckA1 GLY 315 HA3 -0.11 0.18 0.54 -0.51 4.01 4.12 2dckA1 THR 316 H -0.32 -0.10 -0.11 -0.55 8.28 7.20 2dckA1 THR 316 HA -0.02 0.30 1.05 -0.75 4.39 4.97 2dckA1 THR 316 HB 0.10 -0.01 0.11 -0.04 4.32 4.47 2dckA1 THR 316 HG23 -0.00 0.04 -0.16 -0.04 1.22 1.06 2dckA1 TRP 317 H -0.41 0.12 0.12 -0.55 7.97 7.26 2dckA1 TRP 317 HA -0.06 0.07 0.33 -0.75 4.62 4.20 2dckA1 TRP 317 HB2 -0.08 0.04 0.02 -0.04 3.23 3.18 2dckA1 TRP 317 HB3 -0.04 0.11 -0.05 -0.04 3.23 3.22 2dckA1 TRP 317 HD1 -0.01 -0.01 -0.28 -0.04 7.22 6.88 2dckA1 TRP 317 HE1 0.01 0.03 -0.04 -0.04 10.20 10.16 2dckA1 TRP 317 HE3 -0.06 0.02 -0.67 -0.04 7.59 6.83 2dckA1 TRP 317 HZ2 -0.00 0.11 -0.19 -0.04 7.44 7.32 2dckA1 TRP 317 HZ3 -0.01 0.06 -0.11 -0.04 7.13 7.03 2dckA1 TRP 317 HH2 -0.01 0.01 0.00 -0.04 7.19 7.15 2dckA1 ASP 318 H 0.11 0.10 0.21 -0.55 8.40 8.27 2dckA1 ASP 318 HA 0.12 0.25 0.83 -0.75 4.63 5.07 2dckA1 ASP 318 HB2 -0.14 -0.05 -0.01 -0.04 2.71 2.47 2dckA1 ASP 318 HB3 -0.12 0.09 0.01 -0.04 2.70 2.64 2dckA1 ALA 319 H 0.14 0.58 0.28 -0.55 8.40 8.85 2dckA1 ALA 319 HA -0.05 0.23 1.00 -0.75 4.34 4.77 2dckA1 ALA 319 HB3 0.15 -0.01 -0.06 -0.04 1.41 1.44 2dckA1 TYR 320 H -0.09 0.77 0.29 -0.55 8.29 8.71 2dckA1 TYR 320 HA -0.04 0.28 0.92 -0.75 4.56 4.97 2dckA1 TYR 320 HB2 -0.11 0.04 -0.00 -0.04 3.06 2.95 2dckA1 TYR 320 HB3 -0.11 0.00 -0.17 -0.04 2.98 2.66 2dckA1 TYR 320 HD2 -0.22 0.06 -0.31 -0.04 7.15 6.64 2dckA1 TYR 320 HE2 -0.17 -0.01 -0.10 -0.04 6.85 6.54 2dckA1 LEU 321 H 0.16 0.70 0.25 -0.55 8.37 8.94 2dckA1 LEU 321 HA -0.22 0.18 1.00 -0.75 4.35 4.56 2dckA1 LEU 321 HB2 -0.04 -0.07 -0.04 -0.04 1.64 1.45 2dckA1 LEU 321 HB3 -0.13 -0.00 -0.11 -0.04 1.64 1.35 2dckA1 LEU 321 HG 0.01 0.06 -0.23 -0.04 1.64 1.44 2dckA1 LEU 321 HD13 -0.00 -0.00 -0.20 -0.04 0.93 0.68 2dckA1 LEU 321 HD23 -0.03 -0.04 -0.54 -0.04 0.89 0.24 2dckA1 ASP 322 H -0.63 0.77 0.35 -0.55 8.40 8.34 2dckA1 ASP 322 HA -0.55 0.18 0.61 -0.75 4.63 4.12 2dckA1 ASP 322 HB2 -2.51 -0.02 -0.13 -0.04 2.71 0.01 2dckA1 ASP 322 HB3 -0.98 -0.00 0.17 -0.04 2.70 1.85 2dckA1 TYR 323 H -0.58 0.39 0.37 -0.55 8.29 7.92 2dckA1 TYR 323 HA -0.15 0.02 0.91 -0.75 4.56 4.58 2dckA1 TYR 323 HB2 -0.12 0.07 -0.14 -0.04 3.06 2.82 2dckA1 TYR 323 HB3 -0.14 0.05 -0.28 -0.04 2.98 2.57 2dckA1 TYR 323 HD2 -0.12 0.04 -0.46 -0.04 7.15 6.57 2dckA1 TYR 323 HE2 -0.06 0.02 -0.15 -0.04 6.85 6.62 2dckA1 LEU 324 H 0.06 0.75 0.33 -0.55 8.37 8.97 2dckA1 LEU 324 HA 0.04 0.26 1.06 -0.75 4.35 4.95 2dckA1 LEU 324 HB2 0.04 -0.03 -0.06 -0.04 1.64 1.55 2dckA1 LEU 324 HB3 0.07 0.00 0.08 -0.04 1.64 1.75 2dckA1 LEU 324 HG 0.23 0.01 -0.36 -0.04 1.64 1.48 2dckA1 LEU 324 HD13 0.19 0.03 -0.20 -0.04 0.93 0.91 2dckA1 LEU 324 HD23 0.48 -0.00 -0.17 -0.04 0.89 1.15 2dckA1 GLU 325 H 0.15 0.79 0.38 -0.55 8.60 9.38 2dckA1 GLU 325 HA 0.01 0.38 1.19 -0.75 4.29 5.11 2dckA1 GLU 325 HB2 0.13 -0.03 0.11 -0.04 2.09 2.26 2dckA1 GLU 325 HB3 0.03 -0.00 -0.20 -0.04 1.99 1.78 2dckA1 GLU 325 HG2 -0.06 0.07 -0.20 -0.04 2.34 2.11 2dckA1 GLU 325 HG3 0.06 -0.07 -0.22 -0.04 2.34 2.07 2dckA1 ILE 326 H -0.08 0.75 0.27 -0.55 8.25 8.64 2dckA1 ILE 326 HA -0.36 0.22 1.02 -0.75 4.18 4.31 2dckA1 ILE 326 HB -0.28 -0.01 0.16 -0.04 1.89 1.72 2dckA1 ILE 326 HG12 -0.10 0.02 -0.19 -0.04 1.49 1.18 2dckA1 ILE 326 HG13 -0.04 0.00 -0.22 -0.04 1.21 0.91 2dckA1 ILE 326 HG23 -0.44 0.00 -0.11 -0.04 0.93 0.34 2dckA1 ILE 326 HD13 -0.22 0.00 -0.12 -0.04 0.88 0.50 2dckA1 ARG 327 H -0.17 0.57 0.19 -0.55 8.46 8.50 2dckA1 ARG 327 HA -0.04 0.28 0.68 -0.75 4.34 4.51 2dckA1 ARG 327 HB2 -0.02 -0.06 0.11 -0.04 1.90 1.89 2dckA1 ARG 327 HB3 -0.01 0.04 0.10 -0.04 1.80 1.89 2dckA1 ARG 327 HG2 -0.02 0.14 -0.03 -0.04 1.67 1.72 2dckA1 ARG 327 HG3 -0.03 -0.07 -0.30 -0.04 1.67 1.24 2dckA1 ARG 327 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.09 2dckA1 ARG 327 HD3 0.00 0.04 -0.04 -0.04 3.22 3.19