============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 5 1.000 68.235 48.586 86.317 -99.200 -91.000 PHE 14 1.000 73.285 41.526 79.100 -99.200 -91.000 PHE 30 1.000 76.736 62.836 40.764 -99.200 -91.000 HIS 31 0.900 79.074 68.302 49.636 -99.200 -91.000 PHE 34 1.000 72.438 67.918 41.362 -99.200 -91.000 PHE 54 1.000 74.772 61.184 70.202 -99.200 -91.000 PHE 59 1.000 69.208 56.452 75.232 -99.200 -91.000 TYR 62 0.840 62.620 55.279 74.729 -99.200 -91.000 HIS 69 0.900 40.132 52.165 81.846 -99.200 -91.000 TYR 73 0.840 35.507 58.148 74.316 -99.200 -91.000 HIS 80 0.900 35.042 51.295 61.557 -99.200 -91.000 TYR 81 0.840 42.776 48.566 61.841 -99.200 -91.000 TYR 102 0.840 67.037 30.758 53.713 -99.200 -91.000 TYR 118 0.840 73.888 39.656 74.010 -99.200 -91.000 TYR 120 0.840 72.850 34.566 67.029 -99.200 -91.000 TYR 148 0.840 73.359 31.307 71.828 -99.200 -91.000 TYR 157 0.840 73.278 48.131 66.022 -99.200 -91.000 PHE 191 1.000 52.497 38.475 65.494 -99.200 -91.000 TYR 195 0.840 55.172 40.526 60.063 -99.200 -91.000 PHE 198 1.000 48.040 45.005 57.866 -99.200 -91.000 HIS 199 0.900 55.067 43.394 53.648 -99.200 -91.000 PHE 217 1.000 48.504 52.783 48.147 -99.200 -91.000 TRP 218 1.040 51.395 59.578 45.411 -99.200 -91.000 TRP6 218 1.020 52.140 58.333 47.276 -99.200 -91.000 HIS 228 0.900 35.148 68.371 53.001 -99.200 -91.000 PHE 232 1.000 46.721 63.378 62.484 -99.200 -91.000 TYR 234 0.840 50.759 60.455 65.323 -99.200 -91.000 TYR 237 0.840 52.797 56.457 65.881 -99.200 -91.000 TRP 245 1.040 48.031 54.589 72.447 -99.200 -91.000 TRP6 245 1.020 45.790 54.917 71.745 -99.200 -91.000 PHE 246 1.000 53.415 48.812 72.220 -99.200 -91.000 TYR 258 0.840 47.684 36.603 64.719 -99.200 -91.000 HIS 260 0.900 47.323 36.162 77.128 -99.200 -91.000 TYR 265 0.840 58.090 36.844 69.658 -99.200 -91.000 TYR 268 0.840 61.108 40.957 71.329 -99.200 -91.000 HIS 273 0.900 67.748 43.278 79.009 -99.200 -91.000 HIS 274 0.900 65.574 48.749 73.878 -99.200 -91.000 TYR 276 0.840 73.615 53.890 72.839 -99.200 -91.000 HIS 280 0.900 71.403 45.788 81.489 -99.200 -91.000 TYR 281 0.840 68.205 51.438 76.861 -99.200 -91.000 PHE 282 1.000 65.693 45.236 82.057 -99.200 -91.000 PHE 297 1.000 52.989 43.718 64.799 -99.200 -91.000 TYR 314 0.840 34.793 66.164 65.243 -99.200 -91.000 PHE 322 1.000 38.935 57.972 59.735 -99.200 -91.000 TYR 327 0.840 55.585 52.845 55.035 -99.200 -91.000 TYR 335 0.840 33.377 61.795 59.008 -99.200 -91.000 TRP 337 1.040 29.154 66.069 56.976 -99.200 -91.000 TRP6 337 1.020 28.517 63.791 56.886 -99.200 -91.000 TYR 351 0.840 43.276 58.648 74.773 -99.200 -91.000 PHE 364 1.000 46.818 70.683 64.314 -99.200 -91.000 TRP 369 1.040 42.764 65.330 46.961 -99.200 -91.000 TRP6 369 1.020 43.935 63.349 47.514 -99.200 -91.000 PHE 374 1.000 50.695 57.927 52.946 -99.200 -91.000 TYR 378 0.840 54.455 68.569 48.176 -99.200 -91.000 PHE 379 1.000 49.006 61.975 47.285 -99.200 -91.000 TYR 385 0.840 47.566 59.216 29.150 -99.200 -91.000 PHE 387 1.000 43.233 57.516 33.183 -99.200 -91.000 HIS 390 0.900 53.223 62.193 36.807 -99.200 -91.000 HIS 399 0.900 68.248 69.503 43.561 -99.200 -91.000 TRP 404 1.040 75.572 64.391 52.057 -99.200 -91.000 TRP6 404 1.020 77.406 64.878 53.465 -99.200 -91.000 HIS 414 0.900 72.591 57.694 45.945 -99.200 -91.000 TRP 423 1.040 59.664 59.662 36.020 -99.200 -91.000 TRP6 423 1.020 57.602 59.854 34.893 -99.200 -91.000 HIS 424 0.900 56.616 59.897 38.899 -99.200 -91.000 HIS 428 0.900 63.233 73.828 32.678 -99.200 -91.000 TYR 430 0.840 64.828 62.694 34.139 -99.200 -91.000 PHE 433 1.000 68.540 64.337 39.421 -99.200 -91.000 PHE 451 1.000 59.656 63.500 31.110 -99.200 -91.000 TRP 458 1.040 53.799 56.404 36.284 -99.200 -91.000 TRP6 458 1.020 52.333 58.206 35.829 -99.200 -91.000 PHE 462 1.000 49.401 53.750 36.374 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ddkA1 GLY 1 HA2 0.15 -0.06 0.03 -0.51 4.01 3.62 3ddkA1 GLY 1 HA3 0.34 -0.07 -0.05 -0.51 4.01 3.72 3ddkA1 GLU 2 H -0.00 0.46 0.15 -0.55 8.60 8.65 3ddkA1 GLU 2 HA 0.01 0.14 0.80 -0.75 4.29 4.48 3ddkA1 GLU 2 HB2 0.04 -0.01 -0.26 -0.04 2.09 1.82 3ddkA1 GLU 2 HB3 0.00 -0.04 0.04 -0.04 1.99 1.96 3ddkA1 GLU 2 HG2 0.01 -0.08 -0.07 -0.04 2.34 2.16 3ddkA1 GLU 2 HG3 -0.02 0.01 -0.40 -0.04 2.34 1.89 3ddkA1 ILE 3 H -0.14 0.24 0.14 -0.55 8.25 7.94 3ddkA1 ILE 3 HA -0.19 0.19 0.82 -0.75 4.18 4.25 3ddkA1 ILE 3 HB -0.22 0.01 0.16 -0.04 1.89 1.81 3ddkA1 ILE 3 HG12 -0.62 0.02 -0.07 -0.04 1.49 0.77 3ddkA1 ILE 3 HG13 -0.53 0.03 -0.00 -0.04 1.21 0.66 3ddkA1 ILE 3 HG23 -0.28 -0.01 -0.17 -0.04 0.93 0.43 3ddkA1 ILE 3 HD13 -0.60 -0.01 -0.03 -0.04 0.88 0.21 3ddkA1 GLU 4 H 0.03 0.46 0.30 -0.55 8.60 8.84 3ddkA1 GLU 4 HA 0.02 0.15 0.71 -0.75 4.29 4.42 3ddkA1 GLU 4 HB2 0.08 -0.01 -0.01 -0.04 2.09 2.11 3ddkA1 GLU 4 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 3ddkA1 GLU 4 HG2 0.01 0.13 -0.04 -0.04 2.34 2.40 3ddkA1 GLU 4 HG3 0.01 -0.02 -0.08 -0.04 2.34 2.20 3ddkA1 PHE 5 H 0.17 0.28 0.17 -0.55 8.34 8.41 3ddkA1 PHE 5 HA 0.00 0.13 0.73 -0.75 4.62 4.72 3ddkA1 PHE 5 HB2 0.00 0.12 -0.23 -0.04 3.15 3.00 3ddkA1 PHE 5 HB3 0.19 -0.08 0.04 -0.04 3.06 3.17 3ddkA1 PHE 5 HD2 0.25 0.00 -0.04 -0.04 7.28 7.46 3ddkA1 PHE 5 HE2 0.17 0.00 -0.08 -0.04 7.38 7.43 3ddkA1 PHE 5 HZ 0.13 -0.01 -0.09 -0.04 7.32 7.31 3ddkA1 ILE 6 H -0.52 0.28 0.16 -0.55 8.25 7.62 3ddkA1 ILE 6 HA -0.37 0.27 0.99 -0.75 4.18 4.31 3ddkA1 ILE 6 HB -0.28 0.02 -0.16 -0.04 1.89 1.43 3ddkA1 ILE 6 HG12 -0.17 -0.03 -0.23 -0.04 1.49 1.02 3ddkA1 ILE 6 HG13 -0.12 0.06 -0.04 -0.04 1.21 1.07 3ddkA1 ILE 6 HG23 -0.23 -0.01 -0.02 -0.04 0.93 0.64 3ddkA1 ILE 6 HD13 -0.40 -0.01 -0.10 -0.04 0.88 0.32 3ddkA1 GLU 7 H -0.26 0.62 0.35 -0.55 8.60 8.77 3ddkA1 GLU 7 HA -0.14 0.12 0.75 -0.75 4.29 4.28 3ddkA1 GLU 7 HB2 0.02 -0.06 0.16 -0.04 2.09 2.17 3ddkA1 GLU 7 HB3 -0.34 0.02 -0.17 -0.04 1.99 1.45 3ddkA1 GLU 7 HG2 0.35 0.03 -0.09 -0.04 2.34 2.59 3ddkA1 GLU 7 HG3 0.27 0.21 -0.34 -0.04 2.34 2.44 3ddkA1 SER 8 H 0.03 0.12 0.19 -0.55 8.46 8.25 3ddkA1 SER 8 HA 0.04 0.15 0.66 -0.75 4.49 4.59 3ddkA1 SER 8 HB2 0.02 0.04 0.18 -0.04 3.95 4.15 3ddkA1 SER 8 HB3 0.04 -0.05 0.19 -0.04 3.93 4.07 3ddkA1 SER 9 H 0.05 0.89 0.40 -0.55 8.46 9.26 3ddkA1 SER 9 HA 0.05 0.04 0.27 -0.75 4.49 4.09 3ddkA1 SER 9 HB2 0.02 0.01 -0.08 -0.04 3.95 3.87 3ddkA1 SER 9 HB3 0.07 0.22 -0.25 -0.04 3.93 3.92 3ddkA1 LYS 10 H 0.04 0.08 -0.15 -0.55 8.42 7.83 3ddkA1 LYS 10 HA 0.02 0.18 0.37 -0.75 4.32 4.14 3ddkA1 LYS 10 HB2 0.02 0.03 0.03 -0.04 1.87 1.90 3ddkA1 LYS 10 HB3 0.02 0.02 0.09 -0.04 1.79 1.88 3ddkA1 LYS 10 HG2 0.03 -0.07 0.04 -0.04 1.46 1.42 3ddkA1 LYS 10 HG3 0.03 0.03 -0.08 -0.04 1.46 1.39 3ddkA1 LYS 10 HD2 0.02 0.03 -0.02 -0.04 1.69 1.67 3ddkA1 LYS 10 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 3ddkA1 LYS 10 HE2 0.02 0.01 -0.00 -0.04 2.99 2.97 3ddkA1 LYS 10 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 3ddkA1 ASP 11 H 0.05 0.25 -0.30 -0.55 8.40 7.85 3ddkA1 ASP 11 HA 0.03 0.05 0.36 -0.75 4.63 4.31 3ddkA1 ASP 11 HB2 0.11 0.13 0.03 -0.04 2.71 2.94 3ddkA1 ASP 11 HB3 0.09 -0.00 0.08 -0.04 2.70 2.82 3ddkA1 ALA 12 H 0.01 0.36 -0.42 -0.55 8.40 7.81 3ddkA1 ALA 12 HA -0.00 0.20 0.88 -0.75 4.34 4.66 3ddkA1 ALA 12 HB3 -0.00 -0.00 0.02 -0.04 1.41 1.39 3ddkA1 GLY 13 H -0.05 0.37 -0.21 -0.55 8.43 8.00 3ddkA1 GLY 13 HA2 -0.08 0.00 0.28 -0.51 4.01 3.70 3ddkA1 GLY 13 HA3 -0.19 0.10 0.54 -0.51 4.01 3.95 3ddkA1 PHE 14 H -0.01 0.30 -0.16 -0.55 8.34 7.92 3ddkA1 PHE 14 HA -0.01 0.17 0.69 -0.75 4.62 4.71 3ddkA1 PHE 14 HB2 -0.18 -0.06 0.01 -0.04 3.15 2.88 3ddkA1 PHE 14 HB3 -0.18 0.08 -0.08 -0.04 3.06 2.84 3ddkA1 PHE 14 HD2 -0.43 -0.02 -0.05 -0.04 7.28 6.74 3ddkA1 PHE 14 HE2 -0.17 -0.03 -0.05 -0.04 7.38 7.10 3ddkA1 PHE 14 HZ 0.10 0.00 -0.04 -0.04 7.32 7.34 3ddkA1 PRO 15 HA 0.05 0.02 0.48 -0.51 4.44 4.49 3ddkA1 PRO 15 HB2 0.06 0.10 0.04 -0.04 2.28 2.44 3ddkA1 PRO 15 HB3 0.06 0.02 0.08 -0.04 2.02 2.14 3ddkA1 PRO 15 HG2 0.20 -0.01 -0.02 -0.04 2.03 2.16 3ddkA1 PRO 15 HG3 0.13 0.04 0.06 -0.04 2.03 2.22 3ddkA1 PRO 15 HD2 0.36 0.03 0.22 -0.04 3.68 4.24 3ddkA1 PRO 15 HD3 0.12 0.25 0.17 -0.04 3.65 4.15 3ddkA1 VAL 16 H 0.03 0.05 0.12 -0.55 8.24 7.88 3ddkA1 VAL 16 HA -0.01 0.21 0.47 -0.75 4.13 4.05 3ddkA1 VAL 16 HB 0.01 -0.03 0.04 -0.04 2.12 2.10 3ddkA1 VAL 16 HG13 -0.03 -0.01 -0.37 -0.04 0.97 0.52 3ddkA1 VAL 16 HG23 0.00 -0.02 0.06 -0.04 0.95 0.96 3ddkA1 ILE 17 H -0.06 0.66 0.25 -0.55 8.25 8.55 3ddkA1 ILE 17 HA 0.01 0.12 0.64 -0.75 4.18 4.20 3ddkA1 ILE 17 HB -0.12 -0.19 0.24 -0.04 1.89 1.78 3ddkA1 ILE 17 HG12 -0.09 0.16 0.00 -0.04 1.49 1.52 3ddkA1 ILE 17 HG13 -0.13 -0.02 -0.04 -0.04 1.21 0.98 3ddkA1 ILE 17 HG23 -0.08 -0.01 -0.14 -0.04 0.93 0.66 3ddkA1 ILE 17 HD13 0.04 0.01 -0.20 -0.04 0.88 0.69 3ddkA1 ASN 18 H 0.03 0.22 0.07 -0.55 8.53 8.30 3ddkA1 ASN 18 HA 0.01 0.10 0.62 -0.75 4.76 4.73 3ddkA1 ASN 18 HB2 0.04 -0.02 0.21 -0.04 2.88 3.07 3ddkA1 ASN 18 HB3 0.03 0.06 0.16 -0.04 2.79 2.99 3ddkA1 ASN 18 HD21 0.02 -0.03 0.00 -0.04 7.03 6.99 3ddkA1 ASN 18 HD22 0.02 -0.00 0.04 -0.04 7.74 7.76 3ddkA1 THR 19 H 0.00 0.26 0.09 -0.55 8.28 8.09 3ddkA1 THR 19 HA 0.17 0.01 0.40 -0.75 4.39 4.21 3ddkA1 THR 19 HB 0.20 -0.02 0.16 -0.04 4.32 4.62 3ddkA1 THR 19 HG23 0.00 0.00 0.07 -0.04 1.22 1.26 3ddkA1 PRO 20 HA 0.05 0.10 0.35 -0.51 4.44 4.43 3ddkA1 PRO 20 HB2 0.04 -0.12 0.20 -0.04 2.28 2.36 3ddkA1 PRO 20 HB3 0.05 0.02 0.15 -0.04 2.02 2.21 3ddkA1 PRO 20 HG2 0.08 0.06 -0.09 -0.04 2.03 2.05 3ddkA1 PRO 20 HG3 0.07 0.03 0.06 -0.04 2.03 2.15 3ddkA1 PRO 20 HD2 0.19 0.03 0.19 -0.04 3.68 4.05 3ddkA1 PRO 20 HD3 0.13 0.10 0.19 -0.04 3.65 4.02 3ddkA1 SER 21 H 0.03 0.18 0.08 -0.55 8.46 8.20 3ddkA1 SER 21 HA 0.02 0.09 0.47 -0.75 4.49 4.31 3ddkA1 SER 21 HB2 0.01 -0.04 0.00 -0.04 3.95 3.88 3ddkA1 SER 21 HB3 0.02 0.18 -0.05 -0.04 3.93 4.03 3ddkA1 LYS 22 H 0.02 0.12 0.17 -0.55 8.42 8.17 3ddkA1 LYS 22 HA 0.00 0.12 0.72 -0.75 4.32 4.41 3ddkA1 LYS 22 HB2 0.02 0.00 0.05 -0.04 1.87 1.90 3ddkA1 LYS 22 HB3 0.02 0.11 0.10 -0.04 1.79 1.98 3ddkA1 LYS 22 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 3ddkA1 LYS 22 HG3 0.01 -0.07 0.00 -0.04 1.46 1.36 3ddkA1 LYS 22 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 3ddkA1 LYS 22 HD3 0.02 0.05 0.01 -0.04 1.68 1.72 3ddkA1 LYS 22 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 3ddkA1 LYS 22 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3ddkA1 THR 23 H 0.00 0.13 0.16 -0.55 8.28 8.03 3ddkA1 THR 23 HA 0.00 0.08 0.58 -0.75 4.39 4.30 3ddkA1 THR 23 HB -0.03 0.09 0.09 -0.04 4.32 4.42 3ddkA1 THR 23 HG23 0.01 0.05 0.06 -0.04 1.22 1.30 3ddkA1 LYS 24 H 0.01 0.10 0.17 -0.55 8.42 8.15 3ddkA1 LYS 24 HA 0.03 0.17 0.60 -0.75 4.32 4.37 3ddkA1 LYS 24 HB2 0.01 -0.05 0.12 -0.04 1.87 1.90 3ddkA1 LYS 24 HB3 0.02 0.05 0.16 -0.04 1.79 1.98 3ddkA1 LYS 24 HG2 0.02 0.04 0.05 -0.04 1.46 1.53 3ddkA1 LYS 24 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 3ddkA1 LYS 24 HD2 0.00 0.00 0.04 -0.04 1.69 1.69 3ddkA1 LYS 24 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.66 3ddkA1 LYS 24 HE2 0.01 0.02 0.06 -0.04 2.99 3.04 3ddkA1 LYS 24 HE3 0.01 0.03 0.05 -0.04 2.99 3.03 3ddkA1 LEU 25 H 0.02 -0.08 -0.21 -0.55 8.37 7.56 3ddkA1 LEU 25 HA 0.14 0.19 0.46 -0.75 4.35 4.39 3ddkA1 LEU 25 HB2 -0.07 -0.05 0.01 -0.04 1.64 1.50 3ddkA1 LEU 25 HB3 0.06 0.06 -0.15 -0.04 1.64 1.57 3ddkA1 LEU 25 HG -0.02 -0.07 -0.15 -0.04 1.64 1.36 3ddkA1 LEU 25 HD13 -0.21 -0.01 -0.28 -0.04 0.93 0.39 3ddkA1 LEU 25 HD23 0.05 0.01 -0.25 -0.04 0.89 0.66 3ddkA1 GLU 26 H 0.26 0.55 0.36 -0.55 8.60 9.22 3ddkA1 GLU 26 HA 0.30 0.17 0.84 -0.75 4.29 4.85 3ddkA1 GLU 26 HB2 0.10 -0.03 0.02 -0.04 2.09 2.13 3ddkA1 GLU 26 HB3 0.06 0.04 0.09 -0.04 1.99 2.14 3ddkA1 GLU 26 HG2 0.10 0.08 -0.43 -0.04 2.34 2.04 3ddkA1 GLU 26 HG3 0.06 -0.06 -0.06 -0.04 2.34 2.23 3ddkA1 PRO 27 HA -0.63 0.23 0.63 -0.51 4.44 4.15 3ddkA1 PRO 27 HB2 -0.31 -0.03 0.08 -0.04 2.28 1.98 3ddkA1 PRO 27 HB3 -0.85 0.06 0.14 -0.04 2.02 1.33 3ddkA1 PRO 27 HG2 -0.32 0.01 0.09 -0.04 2.03 1.77 3ddkA1 PRO 27 HG3 -0.66 0.07 0.08 -0.04 2.03 1.47 3ddkA1 PRO 27 HD2 -0.05 0.07 0.21 -0.04 3.68 3.88 3ddkA1 PRO 27 HD3 0.14 0.14 0.21 -0.04 3.65 4.09 3ddkA1 SER 28 H -0.13 0.59 0.18 -0.55 8.46 8.56 3ddkA1 SER 28 HA -0.01 0.13 0.62 -0.75 4.49 4.48 3ddkA1 SER 28 HB2 0.12 -0.10 0.02 -0.04 3.95 3.95 3ddkA1 SER 28 HB3 0.15 0.04 -0.36 -0.04 3.93 3.71 3ddkA1 VAL 29 H -0.18 0.15 0.13 -0.55 8.24 7.78 3ddkA1 VAL 29 HA -0.18 0.13 0.39 -0.75 4.13 3.72 3ddkA1 VAL 29 HB -0.36 0.01 0.14 -0.04 2.12 1.87 3ddkA1 VAL 29 HG13 -0.17 0.01 0.07 -0.04 0.97 0.84 3ddkA1 VAL 29 HG23 -0.90 0.00 -0.03 -0.04 0.95 -0.01 3ddkA1 PHE 30 H -0.05 0.08 -0.53 -0.55 8.34 7.28 3ddkA1 PHE 30 HA 0.01 0.18 0.82 -0.75 4.62 4.88 3ddkA1 PHE 30 HB2 0.08 0.26 -0.11 -0.04 3.15 3.34 3ddkA1 PHE 30 HB3 0.30 -0.01 0.03 -0.04 3.06 3.34 3ddkA1 PHE 30 HD2 0.01 0.13 -0.00 -0.04 7.28 7.38 3ddkA1 PHE 30 HE2 -0.04 0.11 0.04 -0.04 7.38 7.45 3ddkA1 PHE 30 HZ -0.05 -0.01 -0.10 -0.04 7.32 7.12 3ddkA1 HIS 31 H 0.05 0.53 -0.22 -0.55 8.41 8.23 3ddkA1 HIS 31 HA -0.10 0.06 0.40 -0.75 4.63 4.24 3ddkA1 HIS 31 HB2 -0.31 0.02 0.27 -0.04 3.26 3.20 3ddkA1 HIS 31 HB3 -0.19 -0.04 0.08 -0.04 3.20 3.01 3ddkA1 HIS 31 HD2 -1.45 0.12 0.10 -0.04 6.97 5.69 3ddkA1 HIS 31 HE1 -0.08 -0.03 -0.03 -0.04 7.75 7.57 3ddkA1 GLN 32 H 0.04 0.06 -0.25 -0.55 8.47 7.76 3ddkA1 GLN 32 HA 0.03 0.18 0.63 -0.75 4.36 4.44 3ddkA1 GLN 32 HB2 -0.03 0.00 0.01 -0.04 2.15 2.09 3ddkA1 GLN 32 HB3 -0.01 0.00 0.02 -0.04 2.02 1.99 3ddkA1 GLN 32 HG2 -0.01 -0.02 -0.01 -0.04 2.40 2.32 3ddkA1 GLN 32 HG3 -0.02 -0.01 -0.01 -0.04 2.39 2.31 3ddkA1 GLN 32 HE21 0.11 0.00 -0.05 -0.04 6.97 6.99 3ddkA1 GLN 32 HE22 0.03 0.00 0.01 -0.04 7.69 7.69 3ddkA1 VAL 33 H -0.01 0.01 -0.22 -0.55 8.24 7.47 3ddkA1 VAL 33 HA -0.17 0.02 0.38 -0.75 4.13 3.62 3ddkA1 VAL 33 HB -0.04 0.03 0.09 -0.04 2.12 2.16 3ddkA1 VAL 33 HG13 -0.70 0.03 -0.16 -0.04 0.97 0.10 3ddkA1 VAL 33 HG23 -0.06 -0.01 0.01 -0.04 0.95 0.85 3ddkA1 PHE 34 H 0.08 0.41 -0.16 -0.55 8.34 8.11 3ddkA1 PHE 34 HA -0.17 0.09 0.86 -0.75 4.62 4.64 3ddkA1 PHE 34 HB2 -0.07 0.09 -0.03 -0.04 3.15 3.10 3ddkA1 PHE 34 HB3 -0.22 -0.00 0.03 -0.04 3.06 2.82 3ddkA1 PHE 34 HD2 -0.38 0.03 -0.04 -0.04 7.28 6.85 3ddkA1 PHE 34 HE2 -0.13 -0.04 -0.09 -0.04 7.38 7.08 3ddkA1 PHE 34 HZ -0.29 0.14 -0.00 -0.04 7.32 7.12 3ddkA1 GLU 35 H 0.01 0.03 0.12 -0.55 8.60 8.21 3ddkA1 GLU 35 HA -0.00 0.23 0.69 -0.75 4.29 4.45 3ddkA1 GLU 35 HB2 0.05 -0.08 0.01 -0.04 2.09 2.03 3ddkA1 GLU 35 HB3 0.03 -0.02 0.06 -0.04 1.99 2.01 3ddkA1 GLU 35 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.29 3ddkA1 GLU 35 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.26 3ddkA1 GLY 36 H 0.03 0.31 0.19 -0.55 8.43 8.41 3ddkA1 GLY 36 HA2 0.09 -0.03 0.40 -0.51 4.01 3.95 3ddkA1 GLY 36 HA3 0.10 0.14 0.26 -0.51 4.01 4.00 3ddkA1 ASN 37 H 0.09 -0.00 0.16 -0.55 8.53 8.23 3ddkA1 ASN 37 HA 0.10 0.31 1.00 -0.75 4.76 5.41 3ddkA1 ASN 37 HB2 0.05 -0.05 0.05 -0.04 2.88 2.89 3ddkA1 ASN 37 HB3 0.05 -0.08 0.08 -0.04 2.79 2.80 3ddkA1 ASN 37 HD21 0.04 0.04 -0.08 -0.04 7.03 6.99 3ddkA1 ASN 37 HD22 0.05 -0.04 -0.06 -0.04 7.74 7.65 3ddkA1 LYS 38 H 0.11 -0.07 0.08 -0.55 8.42 7.99 3ddkA1 LYS 38 HA 0.01 0.18 0.57 -0.75 4.32 4.32 3ddkA1 LYS 38 HB2 0.04 0.02 -0.05 -0.04 1.87 1.83 3ddkA1 LYS 38 HB3 -0.07 -0.01 -0.14 -0.04 1.79 1.52 3ddkA1 LYS 38 HG2 0.00 -0.07 -0.34 -0.04 1.46 1.01 3ddkA1 LYS 38 HG3 0.03 -0.09 -0.06 -0.04 1.46 1.31 3ddkA1 LYS 38 HD2 -0.00 0.04 -0.17 -0.04 1.69 1.51 3ddkA1 LYS 38 HD3 -0.03 0.02 -0.41 -0.04 1.68 1.21 3ddkA1 LYS 38 HE2 -0.00 -0.09 -0.12 -0.04 2.99 2.73 3ddkA1 LYS 38 HE3 0.01 -0.00 -0.09 -0.04 2.99 2.86 3ddkA1 GLU 39 H -0.11 0.56 0.31 -0.55 8.60 8.81 3ddkA1 GLU 39 HA -0.61 0.18 0.66 -0.75 4.29 3.77 3ddkA1 GLU 39 HB2 -0.05 -0.04 -0.05 -0.04 2.09 1.91 3ddkA1 GLU 39 HB3 -0.11 0.05 0.04 -0.04 1.99 1.93 3ddkA1 GLU 39 HG2 0.36 0.07 -0.10 -0.04 2.34 2.63 3ddkA1 GLU 39 HG3 0.13 0.04 -0.54 -0.04 2.34 1.93 3ddkA1 PRO 40 HA -0.31 0.06 0.31 -0.51 4.44 3.99 3ddkA1 PRO 40 HB2 -0.16 0.03 0.01 -0.04 2.28 2.11 3ddkA1 PRO 40 HB3 -0.18 -0.06 0.03 -0.04 2.02 1.77 3ddkA1 PRO 40 HG2 -0.24 0.14 0.00 -0.04 2.03 1.89 3ddkA1 PRO 40 HG3 -0.68 -0.02 -0.07 -0.04 2.03 1.22 3ddkA1 PRO 40 HD2 -0.36 0.12 0.13 -0.04 3.68 3.52 3ddkA1 PRO 40 HD3 -1.82 0.16 0.10 -0.04 3.65 2.05 3ddkA1 ALA 41 H -0.12 0.48 0.31 -0.55 8.40 8.53 3ddkA1 ALA 41 HA -0.06 0.00 0.39 -0.75 4.34 3.91 3ddkA1 ALA 41 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.40 3ddkA1 VAL 42 H -0.02 0.09 0.08 -0.55 8.24 7.84 3ddkA1 VAL 42 HA -0.14 0.02 0.44 -0.75 4.13 3.70 3ddkA1 VAL 42 HB -0.05 -0.00 0.09 -0.04 2.12 2.12 3ddkA1 VAL 42 HG13 -0.71 -0.03 -0.11 -0.04 0.97 0.08 3ddkA1 VAL 42 HG23 -0.08 0.01 0.05 -0.04 0.95 0.89 3ddkA1 LEU 43 H -0.19 0.04 0.21 -0.55 8.37 7.89 3ddkA1 LEU 43 HA 0.08 0.23 0.87 -0.75 4.35 4.77 3ddkA1 LEU 43 HB2 -0.04 0.08 -0.02 -0.04 1.64 1.62 3ddkA1 LEU 43 HB3 0.04 -0.03 -0.05 -0.04 1.64 1.56 3ddkA1 LEU 43 HG -0.03 0.18 -0.17 -0.04 1.64 1.57 3ddkA1 LEU 43 HD13 0.01 -0.05 -0.25 -0.04 0.93 0.59 3ddkA1 LEU 43 HD23 0.05 0.02 -0.30 -0.04 0.89 0.61 3ddkA1 ARG 44 H -0.37 0.06 0.16 -0.55 8.46 7.75 3ddkA1 ARG 44 HA -0.06 0.23 0.88 -0.75 4.34 4.64 3ddkA1 ARG 44 HB2 -0.03 -0.04 0.10 -0.04 1.90 1.89 3ddkA1 ARG 44 HB3 -0.04 0.18 -0.12 -0.04 1.80 1.77 3ddkA1 ARG 44 HG2 -0.11 -0.02 0.06 -0.04 1.67 1.56 3ddkA1 ARG 44 HG3 -0.11 -0.19 -0.21 -0.04 1.67 1.12 3ddkA1 ARG 44 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.14 3ddkA1 ARG 44 HD3 -0.03 0.12 -0.05 -0.04 3.22 3.22 3ddkA1 SER 45 H 0.06 0.20 0.14 -0.55 8.46 8.31 3ddkA1 SER 45 HA 0.06 0.02 0.40 -0.75 4.49 4.21 3ddkA1 SER 45 HB2 0.07 0.00 0.15 -0.04 3.95 4.14 3ddkA1 SER 45 HB3 0.08 0.07 0.01 -0.04 3.93 4.04 3ddkA1 GLY 46 H -0.04 0.04 -0.20 -0.55 8.43 7.69 3ddkA1 GLY 46 HA2 -0.01 0.16 0.47 -0.51 4.01 4.12 3ddkA1 GLY 46 HA3 -0.02 -0.01 0.30 -0.51 4.01 3.77 3ddkA1 ASP 47 H -0.14 0.38 -0.37 -0.55 8.40 7.71 3ddkA1 ASP 47 HA -0.07 0.05 0.38 -0.75 4.63 4.24 3ddkA1 ASP 47 HB2 -0.21 0.07 0.21 -0.04 2.71 2.73 3ddkA1 ASP 47 HB3 -0.14 -0.01 0.14 -0.04 2.70 2.66 3ddkA1 PRO 48 HA -0.01 0.12 0.43 -0.51 4.44 4.47 3ddkA1 PRO 48 HB2 -0.00 0.00 0.02 -0.04 2.28 2.26 3ddkA1 PRO 48 HB3 -0.00 0.03 0.14 -0.04 2.02 2.14 3ddkA1 PRO 48 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 3ddkA1 PRO 48 HG3 -0.01 0.09 0.15 -0.04 2.03 2.22 3ddkA1 PRO 48 HD2 -0.02 0.04 0.20 -0.04 3.68 3.86 3ddkA1 PRO 48 HD3 -0.03 0.10 0.24 -0.04 3.65 3.92 3ddkA1 ARG 49 H -0.03 -0.02 -0.44 -0.55 8.46 7.42 3ddkA1 ARG 49 HA 0.00 0.14 0.54 -0.75 4.34 4.27 3ddkA1 ARG 49 HB2 -0.02 -0.02 -0.09 -0.04 1.90 1.73 3ddkA1 ARG 49 HB3 -0.00 -0.01 -0.00 -0.04 1.80 1.74 3ddkA1 ARG 49 HG2 0.01 0.03 -0.05 -0.04 1.67 1.63 3ddkA1 ARG 49 HG3 -0.00 -0.08 -0.04 -0.04 1.67 1.51 3ddkA1 ARG 49 HD2 0.00 0.01 -0.06 -0.04 3.22 3.13 3ddkA1 ARG 49 HD3 0.02 0.00 -0.04 -0.04 3.22 3.17 3ddkA1 LEU 50 H -0.02 0.44 -0.22 -0.55 8.37 8.02 3ddkA1 LEU 50 HA 0.00 0.10 0.48 -0.75 4.35 4.18 3ddkA1 LEU 50 HB2 -0.01 0.20 0.16 -0.04 1.64 1.94 3ddkA1 LEU 50 HB3 0.02 -0.00 0.08 -0.04 1.64 1.70 3ddkA1 LEU 50 HG -0.09 -0.13 0.07 -0.04 1.64 1.45 3ddkA1 LEU 50 HD13 -0.07 -0.01 0.10 -0.04 0.93 0.91 3ddkA1 LEU 50 HD23 0.06 0.03 -0.02 -0.04 0.89 0.92 3ddkA1 LYS 51 H 0.02 0.67 0.33 -0.55 8.42 8.89 3ddkA1 LYS 51 HA 0.02 0.13 0.76 -0.75 4.32 4.47 3ddkA1 LYS 51 HB2 0.02 0.00 0.06 -0.04 1.87 1.90 3ddkA1 LYS 51 HB3 0.02 -0.09 0.19 -0.04 1.79 1.87 3ddkA1 LYS 51 HG2 0.01 0.03 -0.00 -0.04 1.46 1.46 3ddkA1 LYS 51 HG3 0.01 0.18 -0.32 -0.04 1.46 1.29 3ddkA1 LYS 51 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.60 3ddkA1 LYS 51 HD3 0.01 -0.06 0.01 -0.04 1.68 1.61 3ddkA1 LYS 51 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 3ddkA1 LYS 51 HE3 0.01 0.08 -0.02 -0.04 2.99 3.02 3ddkA1 ALA 52 H 0.04 0.29 0.07 -0.55 8.40 8.25 3ddkA1 ALA 52 HA 0.03 0.07 0.44 -0.75 4.34 4.12 3ddkA1 ALA 52 HB3 0.03 0.04 -0.06 -0.04 1.41 1.38 3ddkA1 ASN 53 H 0.04 0.18 0.09 -0.55 8.53 8.30 3ddkA1 ASN 53 HA 0.08 0.12 0.67 -0.75 4.76 4.88 3ddkA1 ASN 53 HB2 0.04 0.08 0.09 -0.04 2.88 3.05 3ddkA1 ASN 53 HB3 0.04 0.02 0.16 -0.04 2.79 2.96 3ddkA1 ASN 53 HD21 0.05 0.00 0.01 -0.04 7.03 7.04 3ddkA1 ASN 53 HD22 0.04 0.07 0.01 -0.04 7.74 7.82 3ddkA1 PHE 54 H 0.22 0.24 0.21 -0.55 8.34 8.45 3ddkA1 PHE 54 HA -0.01 0.20 0.36 -0.75 4.62 4.41 3ddkA1 PHE 54 HB2 0.01 0.15 0.11 -0.04 3.15 3.38 3ddkA1 PHE 54 HB3 0.02 -0.14 0.15 -0.04 3.06 3.05 3ddkA1 PHE 54 HD2 0.01 -0.03 -0.07 -0.04 7.28 7.15 3ddkA1 PHE 54 HE2 0.02 0.06 -0.18 -0.04 7.38 7.25 3ddkA1 PHE 54 HZ 0.00 0.09 -0.22 -0.04 7.32 7.15 3ddkA1 GLU 55 H 0.13 0.09 -0.01 -0.55 8.60 8.27 3ddkA1 GLU 55 HA -0.18 0.08 0.31 -0.75 4.29 3.76 3ddkA1 GLU 55 HB2 0.11 -0.03 0.10 -0.04 2.09 2.23 3ddkA1 GLU 55 HB3 0.06 -0.02 0.01 -0.04 1.99 2.00 3ddkA1 GLU 55 HG2 0.09 0.02 -0.06 -0.04 2.34 2.34 3ddkA1 GLU 55 HG3 0.19 0.06 -0.11 -0.04 2.34 2.43 3ddkA1 GLU 56 H 0.02 -0.00 -0.40 -0.55 8.60 7.67 3ddkA1 GLU 56 HA 0.04 0.07 0.34 -0.75 4.29 3.99 3ddkA1 GLU 56 HB2 0.02 -0.08 0.03 -0.04 2.09 2.02 3ddkA1 GLU 56 HB3 0.02 0.10 0.04 -0.04 1.99 2.11 3ddkA1 GLU 56 HG2 0.01 0.06 -0.17 -0.04 2.34 2.20 3ddkA1 GLU 56 HG3 0.01 0.01 -0.00 -0.04 2.34 2.32 3ddkA1 ALA 57 H -0.05 0.38 -0.16 -0.55 8.40 8.02 3ddkA1 ALA 57 HA -0.04 -0.00 0.40 -0.75 4.34 3.94 3ddkA1 ALA 57 HB3 -0.02 0.00 0.01 -0.04 1.41 1.36 3ddkA1 ILE 58 H -0.41 0.56 -0.04 -0.55 8.25 7.82 3ddkA1 ILE 58 HA -0.31 0.11 0.35 -0.75 4.18 3.57 3ddkA1 ILE 58 HB -0.66 -0.05 0.02 -0.04 1.89 1.16 3ddkA1 ILE 58 HG12 -0.78 0.14 0.05 -0.04 1.49 0.86 3ddkA1 ILE 58 HG13 -1.58 0.02 -0.25 -0.04 1.21 -0.64 3ddkA1 ILE 58 HG23 -0.79 0.03 0.04 -0.04 0.93 0.16 3ddkA1 ILE 58 HD13 -0.92 -0.05 -0.12 -0.04 0.88 -0.25 3ddkA1 PHE 59 H -0.14 0.32 -0.50 -0.55 8.34 7.46 3ddkA1 PHE 59 HA -0.12 0.14 0.89 -0.75 4.62 4.78 3ddkA1 PHE 59 HB2 -0.13 0.10 0.02 -0.04 3.15 3.10 3ddkA1 PHE 59 HB3 -0.06 -0.03 0.10 -0.04 3.06 3.03 3ddkA1 PHE 59 HD2 -0.11 0.11 -0.03 -0.04 7.28 7.21 3ddkA1 PHE 59 HE2 -0.24 -0.05 -0.10 -0.04 7.38 6.94 3ddkA1 PHE 59 HZ -0.55 -0.06 -0.12 -0.04 7.32 6.55 3ddkA1 SER 60 H -0.05 0.43 -0.23 -0.55 8.46 8.06 3ddkA1 SER 60 HA 0.04 0.11 0.35 -0.75 4.49 4.23 3ddkA1 SER 60 HB2 -0.00 -0.07 0.08 -0.04 3.95 3.92 3ddkA1 SER 60 HB3 -0.01 0.11 0.13 -0.04 3.93 4.13 3ddkA1 LYS 61 H -0.13 0.11 -0.56 -0.55 8.42 7.29 3ddkA1 LYS 61 HA -0.07 0.05 0.39 -0.75 4.32 3.93 3ddkA1 LYS 61 HB2 -0.39 0.02 -0.11 -0.04 1.87 1.35 3ddkA1 LYS 61 HB3 -0.14 -0.13 0.08 -0.04 1.79 1.56 3ddkA1 LYS 61 HG2 -0.14 -0.03 -0.03 -0.04 1.46 1.21 3ddkA1 LYS 61 HG3 -0.22 0.07 -0.08 -0.04 1.46 1.19 3ddkA1 LYS 61 HD2 -0.18 -0.17 0.03 -0.04 1.69 1.33 3ddkA1 LYS 61 HD3 -0.21 0.06 0.07 -0.04 1.68 1.55 3ddkA1 LYS 61 HE2 -0.52 0.12 0.01 -0.04 2.99 2.56 3ddkA1 LYS 61 HE3 -0.68 -0.01 -0.07 -0.04 2.99 2.19 3ddkA1 TYR 62 H -0.04 0.27 -0.35 -0.55 8.29 7.62 3ddkA1 TYR 62 HA 0.02 0.27 0.50 -0.75 4.56 4.60 3ddkA1 TYR 62 HB2 -0.01 0.09 0.18 -0.04 3.06 3.29 3ddkA1 TYR 62 HB3 -0.00 -0.04 -0.02 -0.04 2.98 2.88 3ddkA1 TYR 62 HD2 0.05 0.16 -0.09 -0.04 7.15 7.22 3ddkA1 TYR 62 HE2 0.08 0.02 -0.11 -0.04 6.85 6.80 3ddkA1 ILE 63 H 0.07 0.48 0.13 -0.55 8.25 8.38 3ddkA1 ILE 63 HA 0.06 0.02 0.43 -0.75 4.18 3.93 3ddkA1 ILE 63 HB 0.05 -0.12 0.12 -0.04 1.89 1.89 3ddkA1 ILE 63 HG12 0.06 0.15 0.12 -0.04 1.49 1.78 3ddkA1 ILE 63 HG13 0.08 0.15 -0.17 -0.04 1.21 1.23 3ddkA1 ILE 63 HG23 0.03 0.02 -0.03 -0.04 0.93 0.91 3ddkA1 ILE 63 HD13 0.06 -0.02 -0.02 -0.04 0.88 0.86 3ddkA1 GLY 64 H 0.12 0.55 -0.22 -0.55 8.43 8.33 3ddkA1 GLY 64 HA2 0.06 -0.09 0.22 -0.51 4.01 3.69 3ddkA1 GLY 64 HA3 0.05 0.09 0.87 -0.51 4.01 4.51 3ddkA1 ASN 65 H 0.05 0.11 0.12 -0.55 8.53 8.26 3ddkA1 ASN 65 HA 0.09 0.34 0.92 -0.75 4.76 5.36 3ddkA1 ASN 65 HB2 0.04 -0.09 0.01 -0.04 2.88 2.80 3ddkA1 ASN 65 HB3 0.06 -0.11 -0.09 -0.04 2.79 2.61 3ddkA1 ASN 65 HD21 0.04 0.47 -0.03 -0.04 7.03 7.46 3ddkA1 ASN 65 HD22 0.03 -0.14 -0.08 -0.04 7.74 7.51 3ddkA1 VAL 66 H 0.09 0.25 0.06 -0.55 8.24 8.09 3ddkA1 VAL 66 HA 0.03 0.13 0.73 -0.75 4.13 4.26 3ddkA1 VAL 66 HB 0.02 0.04 -0.01 -0.04 2.12 2.14 3ddkA1 VAL 66 HG13 0.07 0.02 -0.18 -0.04 0.97 0.83 3ddkA1 VAL 66 HG23 0.10 -0.04 0.03 -0.04 0.95 1.00 3ddkA1 ASN 67 H 0.02 0.23 0.06 -0.55 8.53 8.29 3ddkA1 ASN 67 HA 0.01 0.00 0.59 -0.75 4.76 4.61 3ddkA1 ASN 67 HB2 0.01 0.00 0.16 -0.04 2.88 3.00 3ddkA1 ASN 67 HB3 0.01 -0.02 0.01 -0.04 2.79 2.75 3ddkA1 ASN 67 HD21 0.01 0.02 0.02 -0.04 7.03 7.05 3ddkA1 ASN 67 HD22 0.01 -0.02 0.07 -0.04 7.74 7.77 3ddkA1 THR 68 H -0.00 0.29 0.29 -0.55 8.28 8.32 3ddkA1 THR 68 HA 0.07 0.07 0.53 -0.75 4.39 4.31 3ddkA1 THR 68 HB -0.02 -0.01 -0.08 -0.04 4.32 4.17 3ddkA1 THR 68 HG23 0.07 0.06 0.11 -0.04 1.22 1.42 3ddkA1 HIS 69 H 0.42 0.12 0.12 -0.55 8.41 8.53 3ddkA1 HIS 69 HA -0.03 0.16 0.73 -0.75 4.63 4.73 3ddkA1 HIS 69 HB2 -0.02 0.00 0.09 -0.04 3.26 3.30 3ddkA1 HIS 69 HB3 -0.02 0.02 0.03 -0.04 3.20 3.18 3ddkA1 HIS 69 HD2 -0.02 0.06 -0.11 -0.04 6.97 6.86 3ddkA1 HIS 69 HE1 -0.01 0.00 -0.04 -0.04 7.75 7.66 3ddkA1 VAL 70 H -0.05 0.15 0.10 -0.55 8.24 7.89 3ddkA1 VAL 70 HA -0.24 0.04 0.50 -0.75 4.13 3.67 3ddkA1 VAL 70 HB -0.06 0.01 0.16 -0.04 2.12 2.19 3ddkA1 VAL 70 HG13 -0.07 0.03 -0.12 -0.04 0.97 0.77 3ddkA1 VAL 70 HG23 -0.05 0.02 0.01 -0.04 0.95 0.89 3ddkA1 ASP 71 H -0.26 0.15 0.20 -0.55 8.40 7.93 3ddkA1 ASP 71 HA -0.35 0.20 0.50 -0.75 4.63 4.22 3ddkA1 ASP 71 HB2 -0.08 -0.11 0.21 -0.04 2.71 2.68 3ddkA1 ASP 71 HB3 -0.16 0.15 0.11 -0.04 2.70 2.76 3ddkA1 GLU 72 H -0.19 0.20 0.16 -0.55 8.60 8.22 3ddkA1 GLU 72 HA -0.10 0.13 0.42 -0.75 4.29 3.98 3ddkA1 GLU 72 HB2 -0.21 0.05 0.05 -0.04 2.09 1.95 3ddkA1 GLU 72 HB3 -0.17 0.05 0.12 -0.04 1.99 1.96 3ddkA1 GLU 72 HG2 -0.53 -0.07 0.13 -0.04 2.34 1.84 3ddkA1 GLU 72 HG3 -1.15 0.04 -0.08 -0.04 2.34 1.10 3ddkA1 TYR 73 H -0.26 0.08 -0.16 -0.55 8.29 7.40 3ddkA1 TYR 73 HA 0.02 0.14 0.45 -0.75 4.56 4.41 3ddkA1 TYR 73 HB2 0.05 -0.04 0.03 -0.04 3.06 3.05 3ddkA1 TYR 73 HB3 0.04 0.16 0.03 -0.04 2.98 3.17 3ddkA1 TYR 73 HD2 0.06 -0.01 -0.09 -0.04 7.15 7.07 3ddkA1 TYR 73 HE2 0.02 0.06 -0.02 -0.04 6.85 6.86 3ddkA1 MET 74 H 0.05 0.07 -0.25 -0.55 8.47 7.79 3ddkA1 MET 74 HA 0.11 0.10 0.36 -0.75 4.52 4.33 3ddkA1 MET 74 HB2 -0.08 0.10 -0.00 -0.04 2.15 2.13 3ddkA1 MET 74 HB3 -0.02 0.02 -0.03 -0.04 2.03 1.97 3ddkA1 MET 74 HG2 -0.20 0.07 -0.03 -0.04 2.63 2.43 3ddkA1 MET 74 HG3 -0.12 -0.09 0.02 -0.04 2.56 2.33 3ddkA1 MET 74 HE3 -1.26 0.03 -0.06 -0.04 2.10 0.77 3ddkA1 LEU 75 H -0.00 0.36 -0.35 -0.55 8.37 7.82 3ddkA1 LEU 75 HA 0.04 0.03 0.34 -0.75 4.35 4.01 3ddkA1 LEU 75 HB2 -0.01 0.09 0.11 -0.04 1.64 1.79 3ddkA1 LEU 75 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.58 3ddkA1 LEU 75 HG -0.03 0.20 -0.09 -0.04 1.64 1.68 3ddkA1 LEU 75 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 3ddkA1 LEU 75 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 3ddkA1 GLU 76 H 0.05 0.43 -0.17 -0.55 8.60 8.36 3ddkA1 GLU 76 HA 0.07 0.04 0.42 -0.75 4.29 4.07 3ddkA1 GLU 76 HB2 0.04 0.08 0.15 -0.04 2.09 2.32 3ddkA1 GLU 76 HB3 0.08 0.06 0.07 -0.04 1.99 2.16 3ddkA1 GLU 76 HG2 0.07 -0.03 -0.02 -0.04 2.34 2.32 3ddkA1 GLU 76 HG3 0.06 -0.01 0.05 -0.04 2.34 2.40 3ddkA1 ALA 77 H 0.11 0.52 -0.21 -0.55 8.40 8.27 3ddkA1 ALA 77 HA 0.14 -0.00 0.34 -0.75 4.34 4.07 3ddkA1 ALA 77 HB3 0.12 0.03 0.05 -0.04 1.41 1.57 3ddkA1 VAL 78 H 0.13 0.65 -0.12 -0.55 8.24 8.36 3ddkA1 VAL 78 HA 0.23 0.01 0.36 -0.75 4.13 3.97 3ddkA1 VAL 78 HB 0.11 0.09 0.13 -0.04 2.12 2.41 3ddkA1 VAL 78 HG13 0.12 -0.02 -0.20 -0.04 0.97 0.83 3ddkA1 VAL 78 HG23 0.14 0.01 0.02 -0.04 0.95 1.09 3ddkA1 ASP 79 H 0.12 0.52 -0.20 -0.55 8.40 8.30 3ddkA1 ASP 79 HA 0.09 0.01 0.36 -0.75 4.63 4.34 3ddkA1 ASP 79 HB2 0.10 0.12 0.24 -0.04 2.71 3.13 3ddkA1 ASP 79 HB3 0.10 -0.04 -0.03 -0.04 2.70 2.70 3ddkA1 HIS 80 H 0.24 0.64 -0.07 -0.55 8.41 8.67 3ddkA1 HIS 80 HA 0.10 0.01 0.42 -0.75 4.63 4.41 3ddkA1 HIS 80 HB2 0.10 -0.04 0.09 -0.04 3.26 3.38 3ddkA1 HIS 80 HB3 0.14 0.08 0.14 -0.04 3.20 3.52 3ddkA1 HIS 80 HD2 0.10 -0.04 -0.01 -0.04 6.97 6.98 3ddkA1 HIS 80 HE1 0.20 0.24 -0.08 -0.04 7.75 8.05 3ddkA1 TYR 81 H 0.33 0.62 -0.05 -0.55 8.29 8.64 3ddkA1 TYR 81 HA 0.02 0.06 0.43 -0.75 4.56 4.32 3ddkA1 TYR 81 HB2 0.15 0.04 0.05 -0.04 3.06 3.25 3ddkA1 TYR 81 HB3 0.12 0.02 0.10 -0.04 2.98 3.18 3ddkA1 TYR 81 HD2 0.10 -0.02 -0.01 -0.04 7.15 7.18 3ddkA1 TYR 81 HE2 0.12 0.02 -0.08 -0.04 6.85 6.87 3ddkA1 ALA 82 H 0.12 0.80 -0.09 -0.55 8.40 8.68 3ddkA1 ALA 82 HA -0.10 -0.03 0.37 -0.75 4.34 3.82 3ddkA1 ALA 82 HB3 0.05 0.00 0.07 -0.04 1.41 1.49 3ddkA1 GLY 83 H -0.00 0.42 -0.41 -0.55 8.43 7.89 3ddkA1 GLY 83 HA2 -0.01 -0.03 0.42 -0.51 4.01 3.87 3ddkA1 GLY 83 HA3 -0.04 0.04 0.33 -0.51 4.01 3.83 3ddkA1 GLN 84 H -0.10 0.40 -0.15 -0.55 8.47 8.07 3ddkA1 GLN 84 HA -0.05 -0.01 0.48 -0.75 4.36 4.02 3ddkA1 GLN 84 HB2 -0.02 0.15 0.25 -0.04 2.15 2.48 3ddkA1 GLN 84 HB3 -0.01 0.05 0.11 -0.04 2.02 2.14 3ddkA1 GLN 84 HG2 -0.05 -0.08 0.09 -0.04 2.40 2.31 3ddkA1 GLN 84 HG3 -0.19 0.07 0.11 -0.04 2.39 2.34 3ddkA1 GLN 84 HE21 0.16 0.03 0.07 -0.04 6.97 7.19 3ddkA1 GLN 84 HE22 0.11 0.25 0.15 -0.04 7.69 8.17 3ddkA1 LEU 85 H -0.17 0.48 -0.03 -0.55 8.37 8.09 3ddkA1 LEU 85 HA -0.09 0.03 0.35 -0.75 4.35 3.89 3ddkA1 LEU 85 HB2 -0.12 0.08 0.07 -0.04 1.64 1.63 3ddkA1 LEU 85 HB3 -0.03 -0.09 0.02 -0.04 1.64 1.50 3ddkA1 LEU 85 HG -0.64 0.23 0.05 -0.04 1.64 1.25 3ddkA1 LEU 85 HD13 -0.29 -0.04 -0.06 -0.04 0.93 0.50 3ddkA1 LEU 85 HD23 -0.13 0.02 -0.01 -0.04 0.89 0.72 3ddkA1 ALA 86 H -0.04 0.51 -0.31 -0.55 8.40 8.01 3ddkA1 ALA 86 HA -0.01 -0.01 0.41 -0.75 4.34 3.97 3ddkA1 ALA 86 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 3ddkA1 THR 87 H -0.03 0.42 -0.38 -0.55 8.28 7.75 3ddkA1 THR 87 HA -0.01 -0.01 0.39 -0.75 4.39 4.00 3ddkA1 THR 87 HB -0.02 0.29 0.13 -0.04 4.32 4.68 3ddkA1 THR 87 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 3ddkA1 LEU 88 H -0.02 0.48 -0.42 -0.55 8.37 7.86 3ddkA1 LEU 88 HA -0.01 0.07 0.49 -0.75 4.35 4.15 3ddkA1 LEU 88 HB2 -0.01 0.13 0.03 -0.04 1.64 1.75 3ddkA1 LEU 88 HB3 -0.01 -0.06 -0.00 -0.04 1.64 1.52 3ddkA1 LEU 88 HG -0.05 0.06 -0.05 -0.04 1.64 1.55 3ddkA1 LEU 88 HD13 -0.14 -0.03 -0.11 -0.04 0.93 0.61 3ddkA1 LEU 88 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 3ddkA1 ASP 89 H -0.00 0.42 -0.29 -0.55 8.40 7.97 3ddkA1 ASP 89 HA -0.00 0.04 0.32 -0.75 4.63 4.23 3ddkA1 ASP 89 HB2 0.00 0.14 -0.22 -0.04 2.71 2.58 3ddkA1 ASP 89 HB3 -0.00 -0.11 0.17 -0.04 2.70 2.72 3ddkA1 ILE 90 H 0.01 0.13 -0.06 -0.55 8.25 7.78 3ddkA1 ILE 90 HA 0.04 0.09 0.47 -0.75 4.18 4.02 3ddkA1 ILE 90 HB 0.05 0.01 0.03 -0.04 1.89 1.95 3ddkA1 ILE 90 HG12 0.11 0.02 -0.08 -0.04 1.49 1.50 3ddkA1 ILE 90 HG13 0.05 0.01 -0.15 -0.04 1.21 1.08 3ddkA1 ILE 90 HG23 0.12 -0.01 -0.30 -0.04 0.93 0.70 3ddkA1 ILE 90 HD13 0.19 -0.01 -0.04 -0.04 0.88 0.97 3ddkA1 SER 91 H 0.01 0.15 0.13 -0.55 8.46 8.20 3ddkA1 SER 91 HA -0.05 0.09 0.56 -0.75 4.49 4.33 3ddkA1 SER 91 HB2 -0.01 0.08 0.11 -0.04 3.95 4.09 3ddkA1 SER 91 HB3 -0.00 -0.01 0.17 -0.04 3.93 4.05 3ddkA1 THR 92 H -0.14 0.19 0.15 -0.55 8.28 7.93 3ddkA1 THR 92 HA -0.37 0.15 0.58 -0.75 4.39 4.00 3ddkA1 THR 92 HB -0.49 -0.09 0.01 -0.04 4.32 3.71 3ddkA1 THR 92 HG23 -0.91 0.01 -0.23 -0.04 1.22 0.06 3ddkA1 GLU 93 H -0.06 -0.05 -0.38 -0.55 8.60 7.57 3ddkA1 GLU 93 HA -0.03 0.07 0.54 -0.75 4.29 4.11 3ddkA1 GLU 93 HB2 -0.02 -0.04 0.03 -0.04 2.09 2.02 3ddkA1 GLU 93 HB3 -0.02 0.09 0.01 -0.04 1.99 2.03 3ddkA1 GLU 93 HG2 -0.04 -0.07 0.01 -0.04 2.34 2.21 3ddkA1 GLU 93 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 3ddkA1 PRO 94 HA -0.04 0.30 0.43 -0.51 4.44 4.63 3ddkA1 PRO 94 HB2 -0.01 -0.07 -0.08 -0.04 2.28 2.08 3ddkA1 PRO 94 HB3 -0.03 -0.01 -0.01 -0.04 2.02 1.94 3ddkA1 PRO 94 HG2 -0.01 -0.03 0.06 -0.04 2.03 2.00 3ddkA1 PRO 94 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 3ddkA1 PRO 94 HD2 -0.01 0.02 0.18 -0.04 3.68 3.83 3ddkA1 PRO 94 HD3 -0.02 0.15 0.27 -0.04 3.65 4.01 3ddkA1 MET 95 H -0.03 0.56 0.33 -0.55 8.47 8.78 3ddkA1 MET 95 HA -0.00 0.10 0.70 -0.75 4.52 4.56 3ddkA1 MET 95 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.13 3ddkA1 MET 95 HB3 -0.01 0.05 0.17 -0.04 2.03 2.19 3ddkA1 MET 95 HG2 0.01 0.01 -0.20 -0.04 2.63 2.40 3ddkA1 MET 95 HG3 0.01 -0.01 -0.02 -0.04 2.56 2.50 3ddkA1 MET 95 HE3 0.03 0.00 -0.27 -0.04 2.10 1.82 3ddkA1 LYS 96 H 0.01 0.15 0.11 -0.55 8.42 8.14 3ddkA1 LYS 96 HA 0.01 0.08 0.41 -0.75 4.32 4.07 3ddkA1 LYS 96 HB2 0.02 -0.01 0.10 -0.04 1.87 1.93 3ddkA1 LYS 96 HB3 0.01 0.11 0.12 -0.04 1.79 2.00 3ddkA1 LYS 96 HG2 0.02 0.06 0.10 -0.04 1.46 1.60 3ddkA1 LYS 96 HG3 0.03 -0.28 -0.10 -0.04 1.46 1.07 3ddkA1 LYS 96 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 3ddkA1 LYS 96 HD3 0.02 0.08 0.03 -0.04 1.68 1.76 3ddkA1 LYS 96 HE2 0.02 0.04 0.01 -0.04 2.99 3.03 3ddkA1 LYS 96 HE3 0.03 -0.06 -0.02 -0.04 2.99 2.90 3ddkA1 LEU 97 H 0.02 0.17 0.17 -0.55 8.37 8.18 3ddkA1 LEU 97 HA 0.01 0.12 0.31 -0.75 4.35 4.04 3ddkA1 LEU 97 HB2 0.02 0.05 0.16 -0.04 1.64 1.82 3ddkA1 LEU 97 HB3 0.03 -0.04 0.08 -0.04 1.64 1.68 3ddkA1 LEU 97 HG 0.02 -0.00 -0.13 -0.04 1.64 1.49 3ddkA1 LEU 97 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 3ddkA1 LEU 97 HD23 0.03 0.00 -0.01 -0.04 0.89 0.86 3ddkA1 GLU 98 H 0.05 0.09 -0.18 -0.55 8.60 8.01 3ddkA1 GLU 98 HA 0.17 0.07 0.40 -0.75 4.29 4.18 3ddkA1 GLU 98 HB2 0.08 -0.01 0.09 -0.04 2.09 2.20 3ddkA1 GLU 98 HB3 0.06 -0.00 0.02 -0.04 1.99 2.03 3ddkA1 GLU 98 HG2 0.12 0.06 -0.12 -0.04 2.34 2.36 3ddkA1 GLU 98 HG3 0.17 0.03 0.09 -0.04 2.34 2.59 3ddkA1 ASP 99 H 0.05 0.21 -0.22 -0.55 8.40 7.89 3ddkA1 ASP 99 HA 0.06 0.29 0.46 -0.75 4.63 4.69 3ddkA1 ASP 99 HB2 0.03 0.07 0.06 -0.04 2.71 2.83 3ddkA1 ASP 99 HB3 0.04 0.03 -0.10 -0.04 2.70 2.63 3ddkA1 ALA 100 H 0.02 0.39 -0.23 -0.55 8.40 8.04 3ddkA1 ALA 100 HA 0.03 0.09 0.27 -0.75 4.34 3.98 3ddkA1 ALA 100 HB3 0.00 -0.02 -0.18 -0.04 1.41 1.17 3ddkA1 VAL 101 H -0.02 0.25 -0.48 -0.55 8.24 7.45 3ddkA1 VAL 101 HA -0.13 0.17 1.06 -0.75 4.13 4.47 3ddkA1 VAL 101 HB -0.21 0.07 0.07 -0.04 2.12 2.01 3ddkA1 VAL 101 HG13 -0.81 -0.02 -0.16 -0.04 0.97 -0.06 3ddkA1 VAL 101 HG23 -0.10 -0.02 -0.10 -0.04 0.95 0.69 3ddkA1 TYR 102 H 0.07 0.60 0.12 -0.55 8.29 8.53 3ddkA1 TYR 102 HA 0.01 0.14 1.08 -0.75 4.56 5.04 3ddkA1 TYR 102 HB2 0.01 0.16 0.19 -0.04 3.06 3.38 3ddkA1 TYR 102 HB3 0.01 -0.02 0.24 -0.04 2.98 3.16 3ddkA1 TYR 102 HD2 0.01 0.02 0.04 -0.04 7.15 7.17 3ddkA1 TYR 102 HE2 0.00 -0.02 -0.33 -0.04 6.85 6.47 3ddkA1 GLY 103 H 0.06 0.27 -0.22 -0.55 8.43 7.99 3ddkA1 GLY 103 HA2 0.06 0.21 0.26 -0.51 4.01 4.03 3ddkA1 GLY 103 HA3 0.07 0.08 0.90 -0.51 4.01 4.55 3ddkA1 THR 104 H 0.06 0.46 0.18 -0.55 8.28 8.42 3ddkA1 THR 104 HA 0.04 0.01 0.38 -0.75 4.39 4.07 3ddkA1 THR 104 HB 0.05 0.17 -0.07 -0.04 4.32 4.43 3ddkA1 THR 104 HG23 0.06 0.05 -0.31 -0.04 1.22 0.98 3ddkA1 GLU 105 H 0.04 0.13 0.11 -0.55 8.60 8.33 3ddkA1 GLU 105 HA 0.04 0.01 0.46 -0.75 4.29 4.05 3ddkA1 GLU 105 HB2 0.03 0.04 0.08 -0.04 2.09 2.21 3ddkA1 GLU 105 HB3 0.03 -0.03 0.14 -0.04 1.99 2.09 3ddkA1 GLU 105 HG2 0.04 -0.05 0.08 -0.04 2.34 2.36 3ddkA1 GLU 105 HG3 0.04 0.08 -0.24 -0.04 2.34 2.18 3ddkA1 GLY 106 H 0.06 0.11 0.15 -0.55 8.43 8.20 3ddkA1 GLY 106 HA2 0.13 0.06 0.31 -0.51 4.01 4.00 3ddkA1 GLY 106 HA3 0.11 0.18 0.64 -0.51 4.01 4.43 3ddkA1 LEU 107 H 0.09 0.45 -0.43 -0.55 8.37 7.93 3ddkA1 LEU 107 HA 0.23 0.06 0.66 -0.75 4.35 4.54 3ddkA1 LEU 107 HB2 0.14 0.06 -0.29 -0.04 1.64 1.51 3ddkA1 LEU 107 HB3 0.10 -0.02 -0.10 -0.04 1.64 1.57 3ddkA1 LEU 107 HG 0.10 0.15 -0.26 -0.04 1.64 1.58 3ddkA1 LEU 107 HD13 0.18 -0.04 -0.01 -0.04 0.93 1.01 3ddkA1 LEU 107 HD23 0.13 -0.01 -0.05 -0.04 0.89 0.91 3ddkA1 GLU 108 H 0.06 0.09 0.02 -0.55 8.60 8.22 3ddkA1 GLU 108 HA 0.03 -0.02 0.40 -0.75 4.29 3.95 3ddkA1 GLU 108 HB2 0.01 -0.03 0.05 -0.04 2.09 2.07 3ddkA1 GLU 108 HB3 0.01 0.06 0.01 -0.04 1.99 2.04 3ddkA1 GLU 108 HG2 0.00 -0.00 0.04 -0.04 2.34 2.34 3ddkA1 GLU 108 HG3 -0.02 -0.00 0.04 -0.04 2.34 2.31 3ddkA1 ALA 109 H 0.04 0.03 0.07 -0.55 8.40 7.99 3ddkA1 ALA 109 HA 0.02 0.06 0.08 -0.75 4.34 3.76 3ddkA1 ALA 109 HB3 0.06 0.07 -0.15 -0.04 1.41 1.35 3ddkA1 LEU 110 H -0.07 0.56 0.17 -0.55 8.37 8.49 3ddkA1 LEU 110 HA -0.02 -0.02 0.40 -0.75 4.35 3.96 3ddkA1 LEU 110 HB2 -0.09 0.13 0.23 -0.04 1.64 1.87 3ddkA1 LEU 110 HB3 -0.12 -0.05 0.07 -0.04 1.64 1.50 3ddkA1 LEU 110 HG -0.03 -0.05 0.04 -0.04 1.64 1.56 3ddkA1 LEU 110 HD13 -0.06 -0.00 -0.02 -0.04 0.93 0.80 3ddkA1 LEU 110 HD23 -0.05 0.02 -0.21 -0.04 0.89 0.60 3ddkA1 ASP 111 H -0.01 0.10 0.16 -0.55 8.40 8.10 3ddkA1 ASP 111 HA -0.01 0.06 0.44 -0.75 4.63 4.37 3ddkA1 ASP 111 HB2 -0.01 0.10 0.17 -0.04 2.71 2.93 3ddkA1 ASP 111 HB3 -0.01 -0.02 0.18 -0.04 2.70 2.81 3ddkA1 LEU 112 H -0.00 0.19 0.20 -0.55 8.37 8.21 3ddkA1 LEU 112 HA -0.02 0.16 0.52 -0.75 4.35 4.25 3ddkA1 LEU 112 HB2 0.01 -0.01 0.04 -0.04 1.64 1.64 3ddkA1 LEU 112 HB3 0.01 -0.06 0.10 -0.04 1.64 1.64 3ddkA1 LEU 112 HG 0.02 0.16 0.03 -0.04 1.64 1.81 3ddkA1 LEU 112 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.90 3ddkA1 LEU 112 HD23 -0.02 0.01 -0.20 -0.04 0.89 0.63 3ddkA1 THR 113 H -0.01 -0.04 -0.36 -0.55 8.28 7.32 3ddkA1 THR 113 HA -0.01 0.18 0.76 -0.75 4.39 4.57 3ddkA1 THR 113 HB -0.01 -0.05 0.04 -0.04 4.32 4.26 3ddkA1 THR 113 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.01 3ddkA1 THR 114 H -0.02 0.04 -0.15 -0.55 8.28 7.60 3ddkA1 THR 114 HA -0.05 0.12 0.58 -0.75 4.39 4.29 3ddkA1 THR 114 HB -0.03 -0.01 0.12 -0.04 4.32 4.35 3ddkA1 THR 114 HG23 -0.03 -0.02 0.00 -0.04 1.22 1.13 3ddkA1 SER 115 H -0.07 0.08 0.12 -0.55 8.46 8.05 3ddkA1 SER 115 HA 0.02 0.05 0.39 -0.75 4.49 4.20 3ddkA1 SER 115 HB2 -0.07 0.07 0.12 -0.04 3.95 4.03 3ddkA1 SER 115 HB3 0.06 0.03 0.09 -0.04 3.93 4.08 3ddkA1 ALA 116 H 0.07 0.16 0.17 -0.55 8.40 8.25 3ddkA1 ALA 116 HA 0.01 0.15 0.59 -0.75 4.34 4.33 3ddkA1 ALA 116 HB3 -0.05 -0.01 0.06 -0.04 1.41 1.36 3ddkA1 GLY 117 H 0.16 -0.08 -0.28 -0.55 8.43 7.68 3ddkA1 GLY 117 HA2 0.19 0.03 0.18 -0.51 4.01 3.90 3ddkA1 GLY 117 HA3 0.17 0.22 0.17 -0.51 4.01 4.06 3ddkA1 TYR 118 H 0.20 0.27 0.08 -0.55 8.29 8.28 3ddkA1 TYR 118 HA -0.05 -0.08 0.48 -0.75 4.56 4.16 3ddkA1 TYR 118 HB2 -0.06 -0.01 -0.02 -0.04 3.06 2.92 3ddkA1 TYR 118 HB3 -0.04 0.14 0.02 -0.04 2.98 3.06 3ddkA1 TYR 118 HD2 -0.01 -0.02 -0.07 -0.04 7.15 7.01 3ddkA1 TYR 118 HE2 0.12 0.06 -0.01 -0.04 6.85 6.98 3ddkA1 PRO 119 HA -1.62 0.05 0.38 -0.51 4.44 2.73 3ddkA1 PRO 119 HB2 -0.83 0.04 0.05 -0.04 2.28 1.49 3ddkA1 PRO 119 HB3 -1.16 0.11 0.08 -0.04 2.02 1.01 3ddkA1 PRO 119 HG2 -1.39 0.00 -0.02 -0.04 2.03 0.57 3ddkA1 PRO 119 HG3 -1.40 0.12 0.06 -0.04 2.03 0.77 3ddkA1 PRO 119 HD2 -1.22 0.04 0.34 -0.04 3.68 2.80 3ddkA1 PRO 119 HD3 -0.52 0.20 0.16 -0.04 3.65 3.46 3ddkA1 TYR 120 H -0.84 0.25 -0.12 -0.55 8.29 7.04 3ddkA1 TYR 120 HA -0.15 0.02 0.34 -0.75 4.56 4.02 3ddkA1 TYR 120 HB2 -0.04 0.06 -0.05 -0.04 3.06 2.99 3ddkA1 TYR 120 HB3 -0.04 0.17 0.02 -0.04 2.98 3.08 3ddkA1 TYR 120 HD2 -0.04 0.10 -0.15 -0.04 7.15 7.01 3ddkA1 TYR 120 HE2 0.04 -0.06 -0.01 -0.04 6.85 6.78 3ddkA1 VAL 121 H 0.05 0.46 -0.28 -0.55 8.24 7.93 3ddkA1 VAL 121 HA 0.08 0.07 0.34 -0.75 4.13 3.86 3ddkA1 VAL 121 HB 0.14 -0.04 -0.07 -0.04 2.12 2.12 3ddkA1 VAL 121 HG13 0.13 -0.00 -0.29 -0.04 0.97 0.76 3ddkA1 VAL 121 HG23 0.15 0.00 -0.01 -0.04 0.95 1.04 3ddkA1 ALA 122 H -0.10 0.52 -0.25 -0.55 8.40 8.02 3ddkA1 ALA 122 HA 0.03 0.13 0.67 -0.75 4.34 4.42 3ddkA1 ALA 122 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 3ddkA1 LEU 123 H -0.08 0.24 -0.19 -0.55 8.37 7.80 3ddkA1 LEU 123 HA -0.02 0.18 0.73 -0.75 4.35 4.48 3ddkA1 LEU 123 HB2 -0.07 -0.06 0.05 -0.04 1.64 1.53 3ddkA1 LEU 123 HB3 -0.01 -0.01 0.14 -0.04 1.64 1.71 3ddkA1 LEU 123 HG -0.19 0.01 -0.18 -0.04 1.64 1.24 3ddkA1 LEU 123 HD13 -0.26 -0.02 -0.13 -0.04 0.93 0.48 3ddkA1 LEU 123 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 3ddkA1 GLY 124 H 0.02 0.19 -0.52 -0.55 8.43 7.57 3ddkA1 GLY 124 HA2 0.04 0.02 0.23 -0.51 4.01 3.79 3ddkA1 GLY 124 HA3 0.03 0.03 0.32 -0.51 4.01 3.87 3ddkA1 ILE 125 H 0.06 0.37 -0.36 -0.55 8.25 7.77 3ddkA1 ILE 125 HA 0.05 0.11 0.73 -0.75 4.18 4.32 3ddkA1 ILE 125 HB 0.23 -0.12 0.08 -0.04 1.89 2.04 3ddkA1 ILE 125 HG12 0.08 0.02 -0.06 -0.04 1.49 1.48 3ddkA1 ILE 125 HG13 0.06 0.23 -0.17 -0.04 1.21 1.29 3ddkA1 ILE 125 HG23 0.09 -0.01 -0.20 -0.04 0.93 0.77 3ddkA1 ILE 125 HD13 0.13 -0.02 -0.03 -0.04 0.88 0.92 3ddkA1 LYS 126 H 0.03 0.16 0.16 -0.55 8.42 8.21 3ddkA1 LYS 126 HA 0.01 0.18 0.76 -0.75 4.32 4.52 3ddkA1 LYS 126 HB2 0.01 -0.05 0.07 -0.04 1.87 1.86 3ddkA1 LYS 126 HB3 0.01 -0.01 0.11 -0.04 1.79 1.86 3ddkA1 LYS 126 HG2 0.03 0.04 -0.25 -0.04 1.46 1.23 3ddkA1 LYS 126 HG3 0.02 0.12 -0.04 -0.04 1.46 1.53 3ddkA1 LYS 126 HD2 0.02 0.05 -0.03 -0.04 1.69 1.69 3ddkA1 LYS 126 HD3 0.01 -0.02 0.00 -0.04 1.68 1.64 3ddkA1 LYS 126 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 3ddkA1 LYS 126 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 3ddkA1 LYS 127 H -0.02 0.27 0.13 -0.55 8.42 8.24 3ddkA1 LYS 127 HA -0.10 0.06 0.38 -0.75 4.32 3.90 3ddkA1 LYS 127 HB2 -0.03 0.14 0.12 -0.04 1.87 2.07 3ddkA1 LYS 127 HB3 -0.04 -0.01 -0.01 -0.04 1.79 1.69 3ddkA1 LYS 127 HG2 -0.09 -0.07 0.02 -0.04 1.46 1.27 3ddkA1 LYS 127 HG3 -0.04 -0.03 -0.03 -0.04 1.46 1.32 3ddkA1 LYS 127 HD2 -0.03 0.05 -0.05 -0.04 1.69 1.62 3ddkA1 LYS 127 HD3 -0.04 -0.05 -0.08 -0.04 1.68 1.46 3ddkA1 LYS 127 HE2 -0.03 -0.14 -0.07 -0.04 2.99 2.71 3ddkA1 LYS 127 HE3 -0.01 0.18 -0.48 -0.04 2.99 2.65 3ddkA1 ARG 128 H -0.01 0.14 -0.13 -0.55 8.46 7.92 3ddkA1 ARG 128 HA 0.02 0.24 0.55 -0.75 4.34 4.39 3ddkA1 ARG 128 HB2 0.02 0.02 0.13 -0.04 1.90 2.02 3ddkA1 ARG 128 HB3 0.01 0.04 0.13 -0.04 1.80 1.94 3ddkA1 ARG 128 HG2 0.01 -0.14 0.01 -0.04 1.67 1.51 3ddkA1 ARG 128 HG3 0.01 0.04 -0.15 -0.04 1.67 1.53 3ddkA1 ARG 128 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 3ddkA1 ARG 128 HD3 0.01 0.05 0.04 -0.04 3.22 3.27 3ddkA1 ASP 129 H -0.00 0.31 -0.51 -0.55 8.40 7.64 3ddkA1 ASP 129 HA 0.01 0.09 0.50 -0.75 4.63 4.48 3ddkA1 ASP 129 HB2 0.01 0.15 0.06 -0.04 2.71 2.89 3ddkA1 ASP 129 HB3 0.02 0.01 0.12 -0.04 2.70 2.81 3ddkA1 ILE 130 H -0.02 0.32 -0.42 -0.55 8.25 7.58 3ddkA1 ILE 130 HA 0.01 0.14 0.88 -0.75 4.18 4.45 3ddkA1 ILE 130 HB -0.09 0.09 0.04 -0.04 1.89 1.89 3ddkA1 ILE 130 HG12 -0.01 0.02 -0.18 -0.04 1.49 1.27 3ddkA1 ILE 130 HG13 -0.06 0.03 -0.33 -0.04 1.21 0.81 3ddkA1 ILE 130 HG23 -0.04 -0.04 -0.21 -0.04 0.93 0.60 3ddkA1 ILE 130 HD13 -0.34 -0.02 -0.13 -0.04 0.88 0.35 3ddkA1 LEU 131 H 0.01 0.57 0.26 -0.55 8.37 8.66 3ddkA1 LEU 131 HA 0.14 0.17 0.96 -0.75 4.35 4.86 3ddkA1 LEU 131 HB2 0.02 -0.00 -0.04 -0.04 1.64 1.59 3ddkA1 LEU 131 HB3 0.12 -0.00 -0.04 -0.04 1.64 1.68 3ddkA1 LEU 131 HG -0.05 -0.07 -0.18 -0.04 1.64 1.30 3ddkA1 LEU 131 HD13 -0.16 0.01 -0.08 -0.04 0.93 0.66 3ddkA1 LEU 131 HD23 -0.08 0.03 -0.09 -0.04 0.89 0.71 3ddkA1 SER 132 H 0.23 0.26 0.15 -0.55 8.46 8.55 3ddkA1 SER 132 HA 0.07 0.20 0.87 -0.75 4.49 4.88 3ddkA1 SER 132 HB2 0.00 -0.03 0.06 -0.04 3.95 3.94 3ddkA1 SER 132 HB3 0.03 0.20 -0.10 -0.04 3.93 4.01 3ddkA1 LYS 133 H 0.06 0.22 0.15 -0.55 8.42 8.29 3ddkA1 LYS 133 HA 0.04 0.17 0.52 -0.75 4.32 4.29 3ddkA1 LYS 133 HB2 0.08 0.04 0.13 -0.04 1.87 2.08 3ddkA1 LYS 133 HB3 0.03 -0.06 0.18 -0.04 1.79 1.90 3ddkA1 LYS 133 HG2 0.00 0.03 -0.24 -0.04 1.46 1.22 3ddkA1 LYS 133 HG3 0.06 0.08 0.05 -0.04 1.46 1.61 3ddkA1 LYS 133 HD2 0.04 -0.01 0.02 -0.04 1.69 1.70 3ddkA1 LYS 133 HD3 0.02 -0.03 0.00 -0.04 1.68 1.63 3ddkA1 LYS 133 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 3ddkA1 LYS 133 HE3 0.03 0.04 0.00 -0.04 2.99 3.02 3ddkA1 LYS 134 H -0.03 0.07 -0.00 -0.55 8.42 7.91 3ddkA1 LYS 134 HA -0.06 0.18 0.45 -0.75 4.32 4.14 3ddkA1 LYS 134 HB2 -0.03 0.06 0.10 -0.04 1.87 1.96 3ddkA1 LYS 134 HB3 -0.02 -0.00 0.10 -0.04 1.79 1.83 3ddkA1 LYS 134 HG2 -0.02 -0.11 0.04 -0.04 1.46 1.34 3ddkA1 LYS 134 HG3 -0.03 0.04 -0.23 -0.04 1.46 1.20 3ddkA1 LYS 134 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 3ddkA1 LYS 134 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 3ddkA1 LYS 134 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 3ddkA1 LYS 134 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 3ddkA1 THR 135 H -0.11 -0.03 -0.51 -0.55 8.28 7.07 3ddkA1 THR 135 HA -0.08 0.27 0.90 -0.75 4.39 4.72 3ddkA1 THR 135 HB -0.06 -0.08 0.05 -0.04 4.32 4.19 3ddkA1 THR 135 HG23 -0.04 0.00 -0.03 -0.04 1.22 1.12 3ddkA1 LYS 136 H -0.40 0.40 0.05 -0.55 8.42 7.92 3ddkA1 LYS 136 HA -1.84 0.07 0.37 -0.75 4.32 2.17 3ddkA1 LYS 136 HB2 -0.24 0.18 -0.15 -0.04 1.87 1.62 3ddkA1 LYS 136 HB3 -0.31 -0.08 0.22 -0.04 1.79 1.58 3ddkA1 LYS 136 HG2 -0.77 0.02 0.11 -0.04 1.46 0.78 3ddkA1 LYS 136 HG3 -0.30 0.07 -0.16 -0.04 1.46 1.03 3ddkA1 LYS 136 HD2 -0.10 -0.03 -0.04 -0.04 1.69 1.48 3ddkA1 LYS 136 HD3 -0.08 -0.06 0.02 -0.04 1.68 1.52 3ddkA1 LYS 136 HE2 -0.02 0.08 0.04 -0.04 2.99 3.05 3ddkA1 LYS 136 HE3 -0.07 0.00 -0.00 -0.04 2.99 2.88 3ddkA1 ASP 137 H -0.09 -0.04 -0.27 -0.55 8.40 7.44 3ddkA1 ASP 137 HA 0.01 0.09 0.43 -0.75 4.63 4.41 3ddkA1 ASP 137 HB2 0.00 0.08 0.05 -0.04 2.71 2.80 3ddkA1 ASP 137 HB3 0.04 0.01 0.08 -0.04 2.70 2.80 3ddkA1 LEU 138 H 0.06 0.10 0.25 -0.55 8.37 8.23 3ddkA1 LEU 138 HA 0.10 0.21 0.85 -0.75 4.35 4.76 3ddkA1 LEU 138 HB2 0.06 0.03 0.05 -0.04 1.64 1.74 3ddkA1 LEU 138 HB3 0.06 -0.04 0.13 -0.04 1.64 1.74 3ddkA1 LEU 138 HG 0.19 0.26 -0.30 -0.04 1.64 1.75 3ddkA1 LEU 138 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.89 3ddkA1 LEU 138 HD23 0.15 0.03 -0.09 -0.04 0.89 0.94 3ddkA1 THR 139 H 0.04 0.07 0.14 -0.55 8.28 7.98 3ddkA1 THR 139 HA 0.03 0.14 0.47 -0.75 4.39 4.28 3ddkA1 THR 139 HB 0.03 0.01 0.10 -0.04 4.32 4.41 3ddkA1 THR 139 HG23 0.02 0.03 -0.03 -0.04 1.22 1.20 3ddkA1 LYS 140 H 0.04 0.13 -0.05 -0.55 8.42 7.98 3ddkA1 LYS 140 HA 0.04 0.12 0.50 -0.75 4.32 4.23 3ddkA1 LYS 140 HB2 0.03 0.18 0.13 -0.04 1.87 2.18 3ddkA1 LYS 140 HB3 0.04 0.05 0.06 -0.04 1.79 1.90 3ddkA1 LYS 140 HG2 0.03 0.02 0.04 -0.04 1.46 1.51 3ddkA1 LYS 140 HG3 0.03 -0.15 0.04 -0.04 1.46 1.34 3ddkA1 LYS 140 HD2 0.03 0.05 -0.02 -0.04 1.69 1.71 3ddkA1 LYS 140 HD3 0.03 0.17 0.07 -0.04 1.68 1.91 3ddkA1 LYS 140 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 3ddkA1 LYS 140 HE3 0.02 -0.09 -0.01 -0.04 2.99 2.87 3ddkA1 LEU 141 H 0.04 0.09 -0.33 -0.55 8.37 7.62 3ddkA1 LEU 141 HA 0.01 0.05 0.30 -0.75 4.35 3.96 3ddkA1 LEU 141 HB2 0.00 0.08 0.02 -0.04 1.64 1.70 3ddkA1 LEU 141 HB3 0.03 0.06 0.08 -0.04 1.64 1.76 3ddkA1 LEU 141 HG 0.01 -0.01 -0.28 -0.04 1.64 1.33 3ddkA1 LEU 141 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.80 3ddkA1 LEU 141 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 3ddkA1 LYS 142 H 0.03 0.59 -0.15 -0.55 8.42 8.34 3ddkA1 LYS 142 HA 0.03 -0.00 0.39 -0.75 4.32 3.98 3ddkA1 LYS 142 HB2 0.03 0.09 0.13 -0.04 1.87 2.07 3ddkA1 LYS 142 HB3 0.02 -0.02 0.05 -0.04 1.79 1.80 3ddkA1 LYS 142 HG2 0.03 -0.06 0.05 -0.04 1.46 1.44 3ddkA1 LYS 142 HG3 0.03 0.28 0.15 -0.04 1.46 1.89 3ddkA1 LYS 142 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 3ddkA1 LYS 142 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 3ddkA1 LYS 142 HE2 0.02 -0.02 0.00 -0.04 2.99 2.96 3ddkA1 LYS 142 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.92 3ddkA1 GLU 143 H 0.04 0.27 -0.55 -0.55 8.60 7.81 3ddkA1 GLU 143 HA 0.02 0.01 0.42 -0.75 4.29 3.99 3ddkA1 GLU 143 HB2 0.03 0.20 0.28 -0.04 2.09 2.56 3ddkA1 GLU 143 HB3 0.05 0.11 0.21 -0.04 1.99 2.32 3ddkA1 GLU 143 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 3ddkA1 GLU 143 HG3 0.01 -0.03 0.05 -0.04 2.34 2.34 3ddkA1 CYS 144 H 0.08 0.63 0.03 -0.55 8.50 8.69 3ddkA1 CYS 144 HA 0.18 0.03 0.43 -0.75 4.58 4.46 3ddkA1 CYS 144 HB2 0.13 0.07 0.14 -0.04 2.97 3.27 3ddkA1 CYS 144 HB3 0.43 -0.07 -0.02 -0.04 2.97 3.28 3ddkA1 MET 145 H 0.09 0.65 -0.08 -0.55 8.47 8.59 3ddkA1 MET 145 HA 0.14 0.03 0.42 -0.75 4.52 4.36 3ddkA1 MET 145 HB2 0.05 0.04 0.12 -0.04 2.15 2.32 3ddkA1 MET 145 HB3 0.06 -0.02 -0.02 -0.04 2.03 2.01 3ddkA1 MET 145 HG2 0.09 -0.09 0.02 -0.04 2.63 2.61 3ddkA1 MET 145 HG3 0.06 0.17 0.02 -0.04 2.56 2.77 3ddkA1 MET 145 HE3 0.05 -0.01 0.00 -0.04 2.10 2.10 3ddkA1 ASP 146 H 0.03 0.52 -0.12 -0.55 8.40 8.29 3ddkA1 ASP 146 HA 0.01 -0.02 0.36 -0.75 4.63 4.23 3ddkA1 ASP 146 HB2 -0.01 0.12 0.17 -0.04 2.71 2.96 3ddkA1 ASP 146 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.62 3ddkA1 LYS 147 H -0.04 0.41 -0.25 -0.55 8.42 7.98 3ddkA1 LYS 147 HA -0.17 -0.00 0.40 -0.75 4.32 3.79 3ddkA1 LYS 147 HB2 -0.18 0.08 0.15 -0.04 1.87 1.87 3ddkA1 LYS 147 HB3 -0.41 0.01 0.20 -0.04 1.79 1.55 3ddkA1 LYS 147 HG2 -1.17 0.01 -0.16 -0.04 1.46 0.10 3ddkA1 LYS 147 HG3 -0.35 -0.03 0.03 -0.04 1.46 1.07 3ddkA1 LYS 147 HD2 -0.17 -0.01 -0.02 -0.04 1.69 1.46 3ddkA1 LYS 147 HD3 -0.42 -0.03 -0.02 -0.04 1.68 1.16 3ddkA1 LYS 147 HE2 -0.21 0.00 -0.03 -0.04 2.99 2.72 3ddkA1 LYS 147 HE3 -0.16 -0.00 -0.01 -0.04 2.99 2.78 3ddkA1 TYR 148 H 0.00 0.53 0.07 -0.55 8.29 8.35 3ddkA1 TYR 148 HA 0.00 0.15 0.81 -0.75 4.56 4.77 3ddkA1 TYR 148 HB2 0.01 0.02 0.11 -0.04 3.06 3.17 3ddkA1 TYR 148 HB3 -0.03 -0.04 0.11 -0.04 2.98 2.98 3ddkA1 TYR 148 HD2 -0.02 0.06 0.05 -0.04 7.15 7.20 3ddkA1 TYR 148 HE2 -0.05 -0.02 -0.02 -0.04 6.85 6.72 3ddkA1 GLY 149 H 0.09 0.58 -0.05 -0.55 8.43 8.50 3ddkA1 GLY 149 HA2 0.06 0.02 0.32 -0.51 4.01 3.91 3ddkA1 GLY 149 HA3 0.07 0.05 0.42 -0.51 4.01 4.04 3ddkA1 LEU 150 H 0.05 0.11 0.13 -0.55 8.37 8.11 3ddkA1 LEU 150 HA 0.08 0.09 0.77 -0.75 4.35 4.53 3ddkA1 LEU 150 HB2 -0.03 0.06 0.03 -0.04 1.64 1.66 3ddkA1 LEU 150 HB3 0.00 -0.13 0.14 -0.04 1.64 1.61 3ddkA1 LEU 150 HG 0.04 -0.01 -0.11 -0.04 1.64 1.52 3ddkA1 LEU 150 HD13 0.04 0.00 -0.02 -0.04 0.93 0.91 3ddkA1 LEU 150 HD23 0.10 0.02 -0.23 -0.04 0.89 0.75 3ddkA1 ASN 151 H -0.03 0.04 0.14 -0.55 8.53 8.13 3ddkA1 ASN 151 HA 0.12 0.02 0.36 -0.75 4.76 4.51 3ddkA1 ASN 151 HB2 0.03 0.06 -0.36 -0.04 2.88 2.58 3ddkA1 ASN 151 HB3 0.11 0.05 0.27 -0.04 2.79 3.17 3ddkA1 ASN 151 HD21 -0.15 -0.01 -0.05 -0.04 7.03 6.79 3ddkA1 ASN 151 HD22 -0.09 -0.03 -0.12 -0.04 7.74 7.46 3ddkA1 LEU 152 H 0.15 -0.12 -0.09 -0.55 8.37 7.76 3ddkA1 LEU 152 HA 0.19 0.22 0.63 -0.75 4.35 4.63 3ddkA1 LEU 152 HB2 0.16 -0.16 0.07 -0.04 1.64 1.67 3ddkA1 LEU 152 HB3 0.21 0.03 0.06 -0.04 1.64 1.89 3ddkA1 LEU 152 HG 0.14 -0.12 -0.37 -0.04 1.64 1.25 3ddkA1 LEU 152 HD13 0.10 -0.03 -0.04 -0.04 0.93 0.92 3ddkA1 LEU 152 HD23 0.17 0.09 -0.10 -0.04 0.89 1.00 3ddkA1 PRO 153 HA -0.16 0.17 0.50 -0.51 4.44 4.44 3ddkA1 PRO 153 HB2 -0.50 -0.08 -0.08 -0.04 2.28 1.58 3ddkA1 PRO 153 HB3 -0.84 0.04 -0.08 -0.04 2.02 1.09 3ddkA1 PRO 153 HG2 -0.34 0.02 0.01 -0.04 2.03 1.68 3ddkA1 PRO 153 HG3 0.00 0.08 0.02 -0.04 2.03 2.09 3ddkA1 PRO 153 HD2 0.24 0.01 0.13 -0.04 3.68 4.02 3ddkA1 PRO 153 HD3 0.22 0.19 0.20 -0.04 3.65 4.22 3ddkA1 MET 154 H -0.37 0.70 0.46 -0.55 8.47 8.72 3ddkA1 MET 154 HA -0.02 0.13 0.86 -0.75 4.52 4.74 3ddkA1 MET 154 HB2 -0.51 0.01 0.04 -0.04 2.15 1.64 3ddkA1 MET 154 HB3 -0.10 -0.07 -0.12 -0.04 2.03 1.70 3ddkA1 MET 154 HG2 -0.02 -0.12 -0.07 -0.04 2.63 2.38 3ddkA1 MET 154 HG3 -0.21 0.08 -0.00 -0.04 2.56 2.39 3ddkA1 MET 154 HE3 -0.62 0.02 -0.03 -0.04 2.10 1.42 3ddkA1 VAL 155 H 0.03 0.58 0.31 -0.55 8.24 8.60 3ddkA1 VAL 155 HA -0.16 0.24 1.05 -0.75 4.13 4.50 3ddkA1 VAL 155 HB 0.07 -0.08 0.18 -0.04 2.12 2.25 3ddkA1 VAL 155 HG13 -0.56 0.02 -0.11 -0.04 0.97 0.28 3ddkA1 VAL 155 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 3ddkA1 THR 156 H -0.06 0.62 0.28 -0.55 8.28 8.58 3ddkA1 THR 156 HA 0.13 0.26 0.88 -0.75 4.39 4.91 3ddkA1 THR 156 HB 0.26 -0.06 0.02 -0.04 4.32 4.50 3ddkA1 THR 156 HG23 0.06 0.01 -0.21 -0.04 1.22 1.04 3ddkA1 TYR 157 H 0.27 0.71 0.38 -0.55 8.29 9.09 3ddkA1 TYR 157 HA 0.19 0.15 0.95 -0.75 4.56 5.10 3ddkA1 TYR 157 HB2 0.06 -0.03 -0.06 -0.04 3.06 2.99 3ddkA1 TYR 157 HB3 0.08 0.04 0.04 -0.04 2.98 3.10 3ddkA1 TYR 157 HD2 0.07 0.07 -0.05 -0.04 7.15 7.20 3ddkA1 TYR 157 HE2 0.06 -0.01 -0.04 -0.04 6.85 6.81 3ddkA1 VAL 158 H 0.26 0.14 0.15 -0.55 8.24 8.24 3ddkA1 VAL 158 HA 0.05 0.25 0.78 -0.75 4.13 4.45 3ddkA1 VAL 158 HB 0.17 -0.06 0.09 -0.04 2.12 2.29 3ddkA1 VAL 158 HG13 0.14 0.07 -0.11 -0.04 0.97 1.02 3ddkA1 VAL 158 HG23 0.21 0.00 -0.06 -0.04 0.95 1.07 3ddkA1 LYS 159 H 0.03 0.84 0.26 -0.55 8.42 8.99 3ddkA1 LYS 159 HA 0.02 -0.02 0.41 -0.75 4.32 3.98 3ddkA1 LYS 159 HB2 0.01 0.04 -0.06 -0.04 1.87 1.82 3ddkA1 LYS 159 HB3 -0.01 -0.08 0.06 -0.04 1.79 1.72 3ddkA1 LYS 159 HG2 -0.02 0.01 -0.25 -0.04 1.46 1.16 3ddkA1 LYS 159 HG3 -0.01 -0.00 -0.08 -0.04 1.46 1.33 3ddkA1 LYS 159 HD2 -0.00 0.01 -0.13 -0.04 1.69 1.53 3ddkA1 LYS 159 HD3 -0.02 -0.03 -0.09 -0.04 1.68 1.51 3ddkA1 LYS 159 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.86 3ddkA1 LYS 159 HE3 -0.01 -0.03 -0.07 -0.04 2.99 2.84 3ddkA1 ASP 160 H -0.01 0.14 0.15 -0.55 8.40 8.13 3ddkA1 ASP 160 HA -0.02 0.13 0.57 -0.75 4.63 4.56 3ddkA1 ASP 160 HB2 0.00 0.09 0.15 -0.04 2.71 2.92 3ddkA1 ASP 160 HB3 -0.02 -0.03 0.25 -0.04 2.70 2.87 3ddkA1 GLU 161 H -0.06 0.35 0.19 -0.55 8.60 8.54 3ddkA1 GLU 161 HA -0.08 0.12 0.65 -0.75 4.29 4.23 3ddkA1 GLU 161 HB2 -0.06 0.02 0.03 -0.04 2.09 2.04 3ddkA1 GLU 161 HB3 -0.05 0.02 -0.26 -0.04 1.99 1.66 3ddkA1 GLU 161 HG2 -0.04 0.08 -0.26 -0.04 2.34 2.08 3ddkA1 GLU 161 HG3 -0.06 0.04 -0.30 -0.04 2.34 1.99 3ddkA1 LEU 162 H -0.12 0.13 0.05 -0.55 8.37 7.89 3ddkA1 LEU 162 HA -0.28 0.17 0.29 -0.75 4.35 3.77 3ddkA1 LEU 162 HB2 -0.11 -0.03 -0.04 -0.04 1.64 1.41 3ddkA1 LEU 162 HB3 -0.19 -0.00 -0.21 -0.04 1.64 1.20 3ddkA1 LEU 162 HG -0.23 -0.08 -0.15 -0.04 1.64 1.14 3ddkA1 LEU 162 HD13 0.01 0.01 -0.21 -0.04 0.93 0.71 3ddkA1 LEU 162 HD23 -1.13 0.02 -0.39 -0.04 0.89 -0.65 3ddkA1 ARG 163 H -0.15 0.72 0.27 -0.55 8.46 8.74 3ddkA1 ARG 163 HA -0.05 0.10 0.72 -0.75 4.34 4.35 3ddkA1 ARG 163 HB2 -0.06 0.09 -0.12 -0.04 1.90 1.77 3ddkA1 ARG 163 HB3 -0.03 -0.11 -0.03 -0.04 1.80 1.59 3ddkA1 ARG 163 HG2 -0.07 0.03 -0.75 -0.04 1.67 0.84 3ddkA1 ARG 163 HG3 -0.04 -0.01 -0.18 -0.04 1.67 1.40 3ddkA1 ARG 163 HD2 -0.03 -0.12 0.08 -0.04 3.22 3.11 3ddkA1 ARG 163 HD3 -0.04 0.06 -0.05 -0.04 3.22 3.15 3ddkA1 SER 164 H -0.02 0.11 0.11 -0.55 8.46 8.11 3ddkA1 SER 164 HA 0.00 0.14 0.39 -0.75 4.49 4.27 3ddkA1 SER 164 HB2 0.01 -0.02 0.13 -0.04 3.95 4.03 3ddkA1 SER 164 HB3 -0.00 0.10 0.10 -0.04 3.93 4.08 3ddkA1 ILE 165 H 0.02 0.18 0.12 -0.55 8.25 8.02 3ddkA1 ILE 165 HA 0.01 0.17 0.40 -0.75 4.18 4.01 3ddkA1 ILE 165 HB 0.02 -0.07 0.12 -0.04 1.89 1.91 3ddkA1 ILE 165 HG12 0.04 0.10 0.10 -0.04 1.49 1.69 3ddkA1 ILE 165 HG13 0.04 -0.01 0.13 -0.04 1.21 1.32 3ddkA1 ILE 165 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 3ddkA1 ILE 165 HD13 0.04 0.00 0.06 -0.04 0.88 0.94 3ddkA1 GLU 166 H 0.01 0.04 -0.17 -0.55 8.60 7.93 3ddkA1 GLU 166 HA 0.01 0.16 0.40 -0.75 4.29 4.10 3ddkA1 GLU 166 HB2 0.01 0.04 0.06 -0.04 2.09 2.16 3ddkA1 GLU 166 HB3 0.01 -0.07 0.04 -0.04 1.99 1.92 3ddkA1 GLU 166 HG2 0.01 0.00 -0.31 -0.04 2.34 2.00 3ddkA1 GLU 166 HG3 0.01 0.05 -0.02 -0.04 2.34 2.34 3ddkA1 LYS 167 H -0.00 0.03 -0.25 -0.55 8.42 7.64 3ddkA1 LYS 167 HA 0.00 0.09 0.33 -0.75 4.32 3.98 3ddkA1 LYS 167 HB2 -0.01 0.01 -0.02 -0.04 1.87 1.81 3ddkA1 LYS 167 HB3 -0.01 0.13 -0.07 -0.04 1.79 1.80 3ddkA1 LYS 167 HG2 -0.00 -0.12 0.02 -0.04 1.46 1.32 3ddkA1 LYS 167 HG3 -0.01 0.01 0.03 -0.04 1.46 1.44 3ddkA1 LYS 167 HD2 -0.01 0.13 0.00 -0.04 1.69 1.77 3ddkA1 LYS 167 HD3 -0.00 -0.01 -0.09 -0.04 1.68 1.54 3ddkA1 LYS 167 HE2 -0.00 -0.05 -0.04 -0.04 2.99 2.86 3ddkA1 LYS 167 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 3ddkA1 VAL 168 H -0.01 0.44 -0.38 -0.55 8.24 7.75 3ddkA1 VAL 168 HA -0.01 -0.05 0.36 -0.75 4.13 3.68 3ddkA1 VAL 168 HB -0.01 0.09 0.08 -0.04 2.12 2.24 3ddkA1 VAL 168 HG13 -0.02 0.00 -0.21 -0.04 0.97 0.71 3ddkA1 VAL 168 HG23 -0.04 0.03 -0.17 -0.04 0.95 0.73 3ddkA1 ALA 169 H 0.01 0.51 -0.09 -0.55 8.40 8.28 3ddkA1 ALA 169 HA 0.01 0.24 0.39 -0.75 4.34 4.22 3ddkA1 ALA 169 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 3ddkA1 LYS 170 H 0.02 0.56 -0.22 -0.55 8.42 8.22 3ddkA1 LYS 170 HA 0.03 0.10 0.45 -0.75 4.32 4.14 3ddkA1 LYS 170 HB2 0.01 -0.03 0.01 -0.04 1.87 1.82 3ddkA1 LYS 170 HB3 0.01 -0.02 0.06 -0.04 1.79 1.81 3ddkA1 LYS 170 HG2 0.01 0.02 -0.06 -0.04 1.46 1.39 3ddkA1 LYS 170 HG3 0.01 0.12 0.02 -0.04 1.46 1.57 3ddkA1 LYS 170 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.52 3ddkA1 LYS 170 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 3ddkA1 LYS 170 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 3ddkA1 LYS 170 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.86 3ddkA1 GLY 171 H 0.04 0.38 -0.80 -0.55 8.43 7.50 3ddkA1 GLY 171 HA2 0.13 0.01 0.27 -0.51 4.01 3.91 3ddkA1 GLY 171 HA3 0.20 -0.04 0.27 -0.51 4.01 3.93 3ddkA1 LYS 172 H 0.03 0.30 -0.33 -0.55 8.42 7.86 3ddkA1 LYS 172 HA -0.04 0.20 0.36 -0.75 4.32 4.09 3ddkA1 LYS 172 HB2 -0.01 -0.13 0.10 -0.04 1.87 1.80 3ddkA1 LYS 172 HB3 -0.03 -0.02 0.06 -0.04 1.79 1.77 3ddkA1 LYS 172 HG2 -0.01 0.16 -0.20 -0.04 1.46 1.36 3ddkA1 LYS 172 HG3 0.00 -0.08 -0.11 -0.04 1.46 1.24 3ddkA1 LYS 172 HD2 -0.01 -0.10 -0.05 -0.04 1.69 1.49 3ddkA1 LYS 172 HD3 -0.02 0.06 -0.06 -0.04 1.68 1.61 3ddkA1 LYS 172 HE2 -0.00 0.07 -0.05 -0.04 2.99 2.97 3ddkA1 LYS 172 HE3 0.00 -0.06 -0.06 -0.04 2.99 2.84 3ddkA1 SER 173 H 0.05 0.48 -0.22 -0.55 8.46 8.22 3ddkA1 SER 173 HA 0.01 -0.03 0.43 -0.75 4.49 4.14 3ddkA1 SER 173 HB2 0.10 -0.00 -0.01 -0.04 3.95 3.99 3ddkA1 SER 173 HB3 0.07 0.02 0.03 -0.04 3.93 4.00 3ddkA1 ARG 174 H -0.02 0.08 0.17 -0.55 8.46 8.13 3ddkA1 ARG 174 HA -0.08 0.17 0.65 -0.75 4.34 4.33 3ddkA1 ARG 174 HB2 -0.02 -0.06 0.08 -0.04 1.90 1.86 3ddkA1 ARG 174 HB3 -0.03 0.04 -0.01 -0.04 1.80 1.76 3ddkA1 ARG 174 HG2 -0.04 0.04 0.00 -0.04 1.67 1.63 3ddkA1 ARG 174 HG3 -0.03 0.02 0.03 -0.04 1.67 1.65 3ddkA1 ARG 174 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3ddkA1 ARG 174 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 3ddkA1 LEU 175 H -0.09 0.19 0.20 -0.55 8.37 8.11 3ddkA1 LEU 175 HA -0.04 0.27 1.01 -0.75 4.35 4.84 3ddkA1 LEU 175 HB2 -0.13 -0.03 0.13 -0.04 1.64 1.57 3ddkA1 LEU 175 HB3 -0.06 0.00 -0.07 -0.04 1.64 1.47 3ddkA1 LEU 175 HG -0.37 0.09 -0.11 -0.04 1.64 1.22 3ddkA1 LEU 175 HD13 -0.65 -0.02 -0.12 -0.04 0.93 0.11 3ddkA1 LEU 175 HD23 -0.37 -0.01 -0.21 -0.04 0.89 0.25 3ddkA1 ILE 176 H 0.09 0.61 0.30 -0.55 8.25 8.70 3ddkA1 ILE 176 HA 0.07 0.26 0.95 -0.75 4.18 4.71 3ddkA1 ILE 176 HB 0.07 0.05 0.02 -0.04 1.89 2.00 3ddkA1 ILE 176 HG12 0.11 0.08 -0.10 -0.04 1.49 1.54 3ddkA1 ILE 176 HG13 0.17 -0.03 -0.19 -0.04 1.21 1.12 3ddkA1 ILE 176 HG23 0.03 -0.03 -0.21 -0.04 0.93 0.68 3ddkA1 ILE 176 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.69 3ddkA1 GLU 177 H 0.12 0.88 0.31 -0.55 8.60 9.36 3ddkA1 GLU 177 HA 0.18 0.25 0.96 -0.75 4.29 4.92 3ddkA1 GLU 177 HB2 0.11 -0.01 -0.18 -0.04 2.09 1.97 3ddkA1 GLU 177 HB3 0.08 -0.03 -0.18 -0.04 1.99 1.82 3ddkA1 GLU 177 HG2 0.16 0.06 -0.29 -0.04 2.34 2.23 3ddkA1 GLU 177 HG3 0.24 0.00 -0.19 -0.04 2.34 2.35 3ddkA1 ALA 178 H 0.19 0.81 0.29 -0.55 8.40 9.14 3ddkA1 ALA 178 HA 0.14 0.16 0.83 -0.75 4.34 4.72 3ddkA1 ALA 178 HB3 0.31 -0.02 0.07 -0.04 1.41 1.74 3ddkA1 SER 179 H 0.12 0.19 -0.00 -0.55 8.46 8.22 3ddkA1 SER 179 HA 0.17 0.12 0.55 -0.75 4.49 4.58 3ddkA1 SER 179 HB2 0.18 -0.02 0.08 -0.04 3.95 4.14 3ddkA1 SER 179 HB3 0.13 -0.01 0.02 -0.04 3.93 4.03 3ddkA1 SER 180 H 0.18 0.18 0.17 -0.55 8.46 8.44 3ddkA1 SER 180 HA 0.18 0.19 0.56 -0.75 4.49 4.66 3ddkA1 SER 180 HB2 0.17 0.24 0.23 -0.04 3.95 4.55 3ddkA1 SER 180 HB3 0.16 -0.20 0.19 -0.04 3.93 4.03 3ddkA1 LEU 181 H 0.16 0.64 0.26 -0.55 8.37 8.88 3ddkA1 LEU 181 HA 0.01 0.06 0.36 -0.75 4.35 4.02 3ddkA1 LEU 181 HB2 -0.15 0.06 0.19 -0.04 1.64 1.70 3ddkA1 LEU 181 HB3 -0.18 -0.02 0.11 -0.04 1.64 1.50 3ddkA1 LEU 181 HG -0.08 -0.03 -0.22 -0.04 1.64 1.28 3ddkA1 LEU 181 HD13 -0.07 -0.00 0.02 -0.04 0.93 0.84 3ddkA1 LEU 181 HD23 -0.26 -0.00 -0.05 -0.04 0.89 0.53 3ddkA1 ASN 182 H 0.20 0.17 -0.24 -0.55 8.53 8.11 3ddkA1 ASN 182 HA 0.08 0.03 0.34 -0.75 4.76 4.46 3ddkA1 ASN 182 HB2 0.16 -0.03 0.08 -0.04 2.88 3.05 3ddkA1 ASN 182 HB3 0.12 0.10 -0.02 -0.04 2.79 2.95 3ddkA1 ASN 182 HD21 0.33 0.09 -0.06 -0.04 7.03 7.35 3ddkA1 ASN 182 HD22 0.19 0.59 0.06 -0.04 7.74 8.53 3ddkA1 ASP 183 H 0.09 0.17 -0.20 -0.55 8.40 7.90 3ddkA1 ASP 183 HA 0.04 0.04 0.54 -0.75 4.63 4.49 3ddkA1 ASP 183 HB2 0.06 0.06 0.16 -0.04 2.71 2.94 3ddkA1 ASP 183 HB3 -0.22 0.02 0.04 -0.04 2.70 2.49 3ddkA1 SER 184 H 0.04 0.63 -0.14 -0.55 8.46 8.44 3ddkA1 SER 184 HA 0.01 -0.07 0.42 -0.75 4.49 4.10 3ddkA1 SER 184 HB2 0.01 0.11 0.08 -0.04 3.95 4.11 3ddkA1 SER 184 HB3 0.02 -0.04 0.03 -0.04 3.93 3.90 3ddkA1 VAL 185 H -0.00 0.60 -0.16 -0.55 8.24 8.13 3ddkA1 VAL 185 HA -0.02 0.08 0.42 -0.75 4.13 3.86 3ddkA1 VAL 185 HB 0.00 0.11 0.12 -0.04 2.12 2.31 3ddkA1 VAL 185 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.74 3ddkA1 VAL 185 HG23 -0.04 0.02 0.00 -0.04 0.95 0.89 3ddkA1 ALA 186 H -0.00 0.59 -0.03 -0.55 8.40 8.41 3ddkA1 ALA 186 HA 0.01 0.01 0.40 -0.75 4.34 4.00 3ddkA1 ALA 186 HB3 0.14 0.02 0.13 -0.04 1.41 1.65 3ddkA1 MET 187 H -0.24 0.64 -0.20 -0.55 8.47 8.13 3ddkA1 MET 187 HA -0.30 0.01 0.47 -0.75 4.52 3.95 3ddkA1 MET 187 HB2 -0.12 0.13 0.16 -0.04 2.15 2.28 3ddkA1 MET 187 HB3 0.12 -0.06 -0.06 -0.04 2.03 1.99 3ddkA1 MET 187 HG2 -0.82 -0.05 0.02 -0.04 2.63 1.74 3ddkA1 MET 187 HG3 -1.45 0.05 0.07 -0.04 2.56 1.18 3ddkA1 MET 187 HE3 0.34 0.04 -0.11 -0.04 2.10 2.33 3ddkA1 ARG 188 H -0.00 0.60 -0.10 -0.55 8.46 8.40 3ddkA1 ARG 188 HA 0.10 -0.04 0.38 -0.75 4.34 4.02 3ddkA1 ARG 188 HB2 0.02 0.08 0.18 -0.04 1.90 2.14 3ddkA1 ARG 188 HB3 0.06 0.02 0.09 -0.04 1.80 1.93 3ddkA1 ARG 188 HG2 0.23 -0.09 0.04 -0.04 1.67 1.80 3ddkA1 ARG 188 HG3 0.13 0.02 0.10 -0.04 1.67 1.88 3ddkA1 ARG 188 HD2 0.04 -0.15 -0.01 -0.04 3.22 3.06 3ddkA1 ARG 188 HD3 0.02 -0.03 -0.11 -0.04 3.22 3.05 3ddkA1 GLN 189 H -0.05 0.48 -0.37 -0.55 8.47 7.99 3ddkA1 GLN 189 HA -0.04 0.05 0.53 -0.75 4.36 4.15 3ddkA1 GLN 189 HB2 -0.04 0.18 0.23 -0.04 2.15 2.49 3ddkA1 GLN 189 HB3 -0.03 -0.07 0.02 -0.04 2.02 1.90 3ddkA1 GLN 189 HG2 -0.01 0.13 -0.00 -0.04 2.40 2.48 3ddkA1 GLN 189 HG3 -0.01 0.07 -0.03 -0.04 2.39 2.37 3ddkA1 GLN 189 HE21 0.01 -0.03 0.01 -0.04 6.97 6.91 3ddkA1 GLN 189 HE22 0.00 0.01 0.04 -0.04 7.69 7.70 3ddkA1 THR 190 H -0.15 0.53 0.06 -0.55 8.28 8.17 3ddkA1 THR 190 HA -0.20 0.02 0.42 -0.75 4.39 3.87 3ddkA1 THR 190 HB -0.65 0.01 0.21 -0.04 4.32 3.85 3ddkA1 THR 190 HG23 -1.04 0.01 -0.06 -0.04 1.22 0.09 3ddkA1 PHE 191 H -0.25 0.77 -0.02 -0.55 8.34 8.28 3ddkA1 PHE 191 HA -0.10 0.24 0.88 -0.75 4.62 4.88 3ddkA1 PHE 191 HB2 -0.76 0.05 -0.02 -0.04 3.15 2.39 3ddkA1 PHE 191 HB3 -0.51 -0.09 0.10 -0.04 3.06 2.52 3ddkA1 PHE 191 HD2 -0.22 0.03 -0.05 -0.04 7.28 7.01 3ddkA1 PHE 191 HE2 -0.42 -0.04 -0.09 -0.04 7.38 6.79 3ddkA1 PHE 191 HZ -0.14 0.00 -0.03 -0.04 7.32 7.12 3ddkA1 GLY 192 H -0.17 0.35 -0.41 -0.55 8.43 7.65 3ddkA1 GLY 192 HA2 -0.15 -0.04 0.38 -0.51 4.01 3.69 3ddkA1 GLY 192 HA3 -0.06 0.16 0.36 -0.51 4.01 3.97 3ddkA1 ASN 193 H -0.02 0.27 -0.24 -0.55 8.53 8.00 3ddkA1 ASN 193 HA 0.03 0.05 0.43 -0.75 4.76 4.51 3ddkA1 ASN 193 HB2 0.03 0.32 0.09 -0.04 2.88 3.28 3ddkA1 ASN 193 HB3 0.03 -0.10 0.09 -0.04 2.79 2.77 3ddkA1 ASN 193 HD21 -0.00 -0.06 -0.15 -0.04 7.03 6.77 3ddkA1 ASN 193 HD22 -0.00 0.28 -0.07 -0.04 7.74 7.91 3ddkA1 LEU 194 H 0.04 0.19 -0.30 -0.55 8.37 7.76 3ddkA1 LEU 194 HA 0.17 0.07 0.42 -0.75 4.35 4.25 3ddkA1 LEU 194 HB2 0.30 0.04 0.05 -0.04 1.64 1.98 3ddkA1 LEU 194 HB3 -0.01 0.10 0.12 -0.04 1.64 1.81 3ddkA1 LEU 194 HG -0.15 -0.05 -0.17 -0.04 1.64 1.23 3ddkA1 LEU 194 HD13 0.27 0.01 -0.03 -0.04 0.93 1.15 3ddkA1 LEU 194 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 3ddkA1 TYR 195 H -0.13 0.59 -0.08 -0.55 8.29 8.11 3ddkA1 TYR 195 HA -0.34 -0.07 0.35 -0.75 4.56 3.75 3ddkA1 TYR 195 HB2 -0.11 0.21 0.12 -0.04 3.06 3.24 3ddkA1 TYR 195 HB3 -0.36 -0.05 0.02 -0.04 2.98 2.54 3ddkA1 TYR 195 HD2 -0.21 0.02 -0.06 -0.04 7.15 6.86 3ddkA1 TYR 195 HE2 -0.40 -0.01 -0.12 -0.04 6.85 6.28 3ddkA1 LYS 196 H 0.06 0.50 -0.21 -0.55 8.42 8.22 3ddkA1 LYS 196 HA 0.09 0.22 0.41 -0.75 4.32 4.28 3ddkA1 LYS 196 HB2 0.07 0.01 -0.01 -0.04 1.87 1.89 3ddkA1 LYS 196 HB3 0.06 0.07 0.16 -0.04 1.79 2.03 3ddkA1 LYS 196 HG2 0.06 -0.01 -0.25 -0.04 1.46 1.22 3ddkA1 LYS 196 HG3 0.07 0.08 0.11 -0.04 1.46 1.68 3ddkA1 LYS 196 HD2 0.05 -0.04 -0.04 -0.04 1.69 1.62 3ddkA1 LYS 196 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.65 3ddkA1 LYS 196 HE2 0.04 0.01 -0.05 -0.04 2.99 2.95 3ddkA1 LYS 196 HE3 0.04 0.05 -0.02 -0.04 2.99 3.02 3ddkA1 THR 197 H 0.10 0.58 -0.10 -0.55 8.28 8.31 3ddkA1 THR 197 HA 0.06 0.02 0.35 -0.75 4.39 4.07 3ddkA1 THR 197 HB 0.19 0.04 0.15 -0.04 4.32 4.65 3ddkA1 THR 197 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 3ddkA1 PHE 198 H 0.33 0.57 -0.18 -0.55 8.34 8.52 3ddkA1 PHE 198 HA 0.01 0.03 0.36 -0.75 4.62 4.27 3ddkA1 PHE 198 HB2 -0.10 0.11 0.16 -0.04 3.15 3.27 3ddkA1 PHE 198 HB3 -0.06 -0.09 -0.07 -0.04 3.06 2.81 3ddkA1 PHE 198 HD2 -0.01 0.01 -0.00 -0.04 7.28 7.24 3ddkA1 PHE 198 HE2 0.06 0.01 -0.05 -0.04 7.38 7.36 3ddkA1 PHE 198 HZ 0.10 0.04 -0.00 -0.04 7.32 7.42 3ddkA1 HIS 199 H 0.07 0.66 -0.05 -0.55 8.41 8.54 3ddkA1 HIS 199 HA 0.02 0.10 0.38 -0.75 4.63 4.36 3ddkA1 HIS 199 HB2 0.06 0.21 0.27 -0.04 3.26 3.76 3ddkA1 HIS 199 HB3 0.02 -0.15 0.06 -0.04 3.20 3.09 3ddkA1 HIS 199 HD2 -0.02 0.07 -0.17 -0.04 6.97 6.81 3ddkA1 HIS 199 HE1 -0.08 -0.11 0.01 -0.04 7.75 7.52 3ddkA1 LEU 200 H 0.11 0.49 -0.32 -0.55 8.37 8.11 3ddkA1 LEU 200 HA 0.05 0.05 0.69 -0.75 4.35 4.39 3ddkA1 LEU 200 HB2 0.05 0.10 0.07 -0.04 1.64 1.82 3ddkA1 LEU 200 HB3 0.04 -0.08 0.13 -0.04 1.64 1.69 3ddkA1 LEU 200 HG 0.09 0.07 0.01 -0.04 1.64 1.77 3ddkA1 LEU 200 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.79 3ddkA1 LEU 200 HD23 0.05 -0.04 -0.04 -0.04 0.89 0.82 3ddkA1 ASN 201 H 0.01 0.41 -0.48 -0.55 8.53 7.93 3ddkA1 ASN 201 HA 0.01 0.16 0.89 -0.75 4.76 5.07 3ddkA1 ASN 201 HB2 -0.09 0.10 0.10 -0.04 2.88 2.95 3ddkA1 ASN 201 HB3 -0.05 -0.17 0.13 -0.04 2.79 2.65 3ddkA1 ASN 201 HD21 0.01 -0.08 -0.10 -0.04 7.03 6.83 3ddkA1 ASN 201 HD22 0.00 0.43 -0.00 -0.04 7.74 8.13 3ddkA1 PRO 202 HA -0.07 0.14 0.51 -0.51 4.44 4.51 3ddkA1 PRO 202 HB2 -0.88 -0.09 0.01 -0.04 2.28 1.28 3ddkA1 PRO 202 HB3 -0.27 0.02 -0.09 -0.04 2.02 1.64 3ddkA1 PRO 202 HG2 -0.07 -0.04 0.02 -0.04 2.03 1.91 3ddkA1 PRO 202 HG3 -0.21 -0.05 -0.03 -0.04 2.03 1.70 3ddkA1 PRO 202 HD2 0.00 0.15 -0.26 -0.04 3.68 3.53 3ddkA1 PRO 202 HD3 -0.03 0.35 -0.18 -0.04 3.65 3.74 3ddkA1 GLY 203 H 0.13 0.57 0.39 -0.55 8.43 8.97 3ddkA1 GLY 203 HA2 0.39 0.02 0.23 -0.51 4.01 4.14 3ddkA1 GLY 203 HA3 0.18 0.17 0.80 -0.51 4.01 4.66 3ddkA1 VAL 204 H 0.05 0.21 0.13 -0.55 8.24 8.08 3ddkA1 VAL 204 HA 0.02 0.31 0.75 -0.75 4.13 4.45 3ddkA1 VAL 204 HB -0.02 0.05 0.17 -0.04 2.12 2.28 3ddkA1 VAL 204 HG13 -0.06 0.02 -0.16 -0.04 0.97 0.72 3ddkA1 VAL 204 HG23 -0.00 0.02 0.01 -0.04 0.95 0.94 3ddkA1 VAL 205 H 0.01 0.05 -0.13 -0.55 8.24 7.62 3ddkA1 VAL 205 HA 0.02 0.19 0.70 -0.75 4.13 4.29 3ddkA1 VAL 205 HB -0.04 -0.01 0.06 -0.04 2.12 2.09 3ddkA1 VAL 205 HG13 -0.04 0.01 -0.12 -0.04 0.97 0.79 3ddkA1 VAL 205 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.89 3ddkA1 THR 206 H -0.09 0.12 -0.04 -0.55 8.28 7.72 3ddkA1 THR 206 HA -0.28 0.11 0.46 -0.75 4.39 3.92 3ddkA1 THR 206 HB -1.17 -0.09 0.04 -0.04 4.32 3.05 3ddkA1 THR 206 HG23 -0.49 0.01 0.01 -0.04 1.22 0.71 3ddkA1 GLY 207 H 0.03 0.08 -0.31 -0.55 8.43 7.68 3ddkA1 GLY 207 HA2 0.06 0.32 0.52 -0.51 4.01 4.40 3ddkA1 GLY 207 HA3 0.13 0.04 0.42 -0.51 4.01 4.10 3ddkA1 SER 208 H 0.02 0.13 -0.05 -0.55 8.46 8.01 3ddkA1 SER 208 HA 0.12 0.31 1.09 -0.75 4.49 5.26 3ddkA1 SER 208 HB2 0.36 0.11 -0.17 -0.04 3.95 4.21 3ddkA1 SER 208 HB3 0.02 0.08 -0.04 -0.04 3.93 3.95 3ddkA1 ALA 209 H 0.05 0.34 0.31 -0.55 8.40 8.56 3ddkA1 ALA 209 HA -0.10 0.20 0.81 -0.75 4.34 4.49 3ddkA1 ALA 209 HB3 0.45 -0.01 -0.13 -0.04 1.41 1.68 3ddkA1 VAL 210 H -0.18 0.03 0.10 -0.55 8.24 7.65 3ddkA1 VAL 210 HA -0.74 -0.05 0.41 -0.75 4.13 3.00 3ddkA1 VAL 210 HB -0.05 0.10 0.04 -0.04 2.12 2.16 3ddkA1 VAL 210 HG13 -0.12 -0.01 -0.12 -0.04 0.97 0.68 3ddkA1 VAL 210 HG23 -0.63 -0.02 -0.03 -0.04 0.95 0.23 3ddkA1 GLY 211 H 0.06 0.05 0.24 -0.55 8.43 8.23 3ddkA1 GLY 211 HA2 -0.12 -0.06 0.38 -0.51 4.01 3.69 3ddkA1 GLY 211 HA3 -0.18 0.17 0.62 -0.51 4.01 4.10 3ddkA1 CYS 212 H -0.00 0.40 -0.07 -0.55 8.50 8.28 3ddkA1 CYS 212 HA -0.12 0.18 0.48 -0.75 4.58 4.37 3ddkA1 CYS 212 HB2 -0.49 -0.09 0.04 -0.04 2.97 2.38 3ddkA1 CYS 212 HB3 -0.46 0.10 0.05 -0.04 2.97 2.62 3ddkA1 ASP 213 H 0.06 0.18 0.10 -0.55 8.40 8.19 3ddkA1 ASP 213 HA 0.01 0.23 0.87 -0.75 4.63 5.00 3ddkA1 ASP 213 HB2 0.01 0.13 0.02 -0.04 2.71 2.84 3ddkA1 ASP 213 HB3 0.05 0.02 0.21 -0.04 2.70 2.94 3ddkA1 PRO 214 HA 0.20 -0.01 0.34 -0.51 4.44 4.46 3ddkA1 PRO 214 HB2 -0.42 0.05 0.06 -0.04 2.28 1.92 3ddkA1 PRO 214 HB3 -1.22 0.07 0.05 -0.04 2.02 0.88 3ddkA1 PRO 214 HG2 -0.31 0.07 0.04 -0.04 2.03 1.79 3ddkA1 PRO 214 HG3 -0.20 0.03 -0.00 -0.04 2.03 1.82 3ddkA1 PRO 214 HD2 -0.08 0.11 0.17 -0.04 3.68 3.84 3ddkA1 PRO 214 HD3 -0.01 0.31 -0.06 -0.04 3.65 3.85 3ddkA1 ASP 215 H 0.00 0.07 -0.32 -0.55 8.40 7.61 3ddkA1 ASP 215 HA 0.15 0.10 0.40 -0.75 4.63 4.53 3ddkA1 ASP 215 HB2 0.13 -0.06 0.07 -0.04 2.71 2.81 3ddkA1 ASP 215 HB3 0.37 0.06 -0.00 -0.04 2.70 3.09 3ddkA1 LEU 216 H 0.17 0.37 -0.09 -0.55 8.37 8.28 3ddkA1 LEU 216 HA 0.06 0.23 0.88 -0.75 4.35 4.76 3ddkA1 LEU 216 HB2 -0.03 -0.04 0.05 -0.04 1.64 1.58 3ddkA1 LEU 216 HB3 0.13 -0.03 0.12 -0.04 1.64 1.82 3ddkA1 LEU 216 HG 0.09 -0.02 -0.02 -0.04 1.64 1.64 3ddkA1 LEU 216 HD13 -0.49 0.02 -0.04 -0.04 0.93 0.38 3ddkA1 LEU 216 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.88 3ddkA1 PHE 217 H 0.42 0.44 0.09 -0.55 8.34 8.74 3ddkA1 PHE 217 HA 0.21 0.10 0.37 -0.75 4.62 4.56 3ddkA1 PHE 217 HB2 0.23 -0.07 0.01 -0.04 3.15 3.27 3ddkA1 PHE 217 HB3 0.48 -0.02 -0.14 -0.04 3.06 3.34 3ddkA1 PHE 217 HD2 0.31 0.02 -0.12 -0.04 7.28 7.45 3ddkA1 PHE 217 HE2 0.18 0.10 -0.24 -0.04 7.38 7.38 3ddkA1 PHE 217 HZ 0.09 -0.03 -0.21 -0.04 7.32 7.13 3ddkA1 TRP 218 H 0.71 0.50 -0.16 -0.55 7.97 8.47 3ddkA1 TRP 218 HA 0.10 -0.03 0.27 -0.75 4.62 4.21 3ddkA1 TRP 218 HB2 0.06 0.33 0.06 -0.04 3.23 3.64 3ddkA1 TRP 218 HB3 0.05 0.07 -0.28 -0.04 3.23 3.02 3ddkA1 TRP 218 HD1 -0.37 0.07 -0.29 -0.04 7.22 6.59 3ddkA1 TRP 218 HE1 -1.16 0.28 -0.25 -0.04 10.20 9.03 3ddkA1 TRP 218 HE3 0.25 -0.12 -0.11 -0.04 7.59 7.56 3ddkA1 TRP 218 HZ2 -0.20 0.16 -0.05 -0.04 7.44 7.31 3ddkA1 TRP 218 HZ3 0.34 -0.05 -0.15 -0.04 7.13 7.23 3ddkA1 TRP 218 HH2 -0.00 -0.08 -0.25 -0.04 7.19 6.82 3ddkA1 SER 219 H 0.34 0.32 -0.35 -0.55 8.46 8.23 3ddkA1 SER 219 HA 0.08 0.05 0.48 -0.75 4.49 4.36 3ddkA1 SER 219 HB2 0.23 0.14 0.11 -0.04 3.95 4.39 3ddkA1 SER 219 HB3 -0.01 0.17 0.23 -0.04 3.93 4.28 3ddkA1 LYS 220 H 0.01 0.39 -0.32 -0.55 8.42 7.95 3ddkA1 LYS 220 HA -0.05 0.13 0.70 -0.75 4.32 4.35 3ddkA1 LYS 220 HB2 -0.22 0.08 0.06 -0.04 1.87 1.75 3ddkA1 LYS 220 HB3 -0.05 -0.06 0.05 -0.04 1.79 1.69 3ddkA1 LYS 220 HG2 0.07 -0.00 -0.04 -0.04 1.46 1.45 3ddkA1 LYS 220 HG3 0.13 0.10 0.01 -0.04 1.46 1.67 3ddkA1 LYS 220 HD2 0.27 -0.03 -0.02 -0.04 1.69 1.87 3ddkA1 LYS 220 HD3 0.12 -0.01 -0.01 -0.04 1.68 1.74 3ddkA1 LYS 220 HE2 0.14 0.00 -0.03 -0.04 2.99 3.06 3ddkA1 LYS 220 HE3 0.20 0.01 -0.12 -0.04 2.99 3.04 3ddkA1 ILE 221 H -0.26 0.33 -0.14 -0.55 8.25 7.63 3ddkA1 ILE 221 HA -0.31 -0.03 0.26 -0.75 4.18 3.35 3ddkA1 ILE 221 HB -0.14 0.19 0.05 -0.04 1.89 1.95 3ddkA1 ILE 221 HG12 -0.66 -0.06 -0.12 -0.04 1.49 0.61 3ddkA1 ILE 221 HG13 -0.81 0.21 -0.11 -0.04 1.21 0.46 3ddkA1 ILE 221 HG23 -0.16 -0.02 -0.26 -0.04 0.93 0.46 3ddkA1 ILE 221 HD13 -0.46 -0.02 -0.18 -0.04 0.88 0.18 3ddkA1 PRO 222 HA -0.36 0.12 0.35 -0.51 4.44 4.04 3ddkA1 PRO 222 HB2 -0.47 0.07 -0.09 -0.04 2.28 1.74 3ddkA1 PRO 222 HB3 -1.22 0.00 -0.00 -0.04 2.02 0.76 3ddkA1 PRO 222 HG2 -0.51 0.03 -0.04 -0.04 2.03 1.47 3ddkA1 PRO 222 HG3 -1.35 -0.03 -0.06 -0.04 2.03 0.55 3ddkA1 PRO 222 HD2 -0.20 0.18 -0.22 -0.04 3.68 3.41 3ddkA1 PRO 222 HD3 -0.16 0.17 0.08 -0.04 3.65 3.70 3ddkA1 VAL 223 H -0.17 0.22 -0.51 -0.55 8.24 7.23 3ddkA1 VAL 223 HA -0.12 0.04 0.36 -0.75 4.13 3.65 3ddkA1 VAL 223 HB -0.08 0.12 0.09 -0.04 2.12 2.21 3ddkA1 VAL 223 HG13 -0.06 -0.03 -0.07 -0.04 0.97 0.77 3ddkA1 VAL 223 HG23 -0.08 0.01 0.05 -0.04 0.95 0.89 3ddkA1 MET 224 H -0.11 0.44 -0.19 -0.55 8.47 8.06 3ddkA1 MET 224 HA -0.06 0.03 0.44 -0.75 4.52 4.17 3ddkA1 MET 224 HB2 -0.12 0.10 0.06 -0.04 2.15 2.15 3ddkA1 MET 224 HB3 -0.07 -0.12 -0.07 -0.04 2.03 1.73 3ddkA1 MET 224 HG2 -0.03 -0.05 0.01 -0.04 2.63 2.51 3ddkA1 MET 224 HG3 -0.07 0.16 -0.00 -0.04 2.56 2.61 3ddkA1 MET 224 HE3 0.06 0.02 -0.02 -0.04 2.10 2.12 3ddkA1 LEU 225 H -0.05 0.67 -0.18 -0.55 8.37 8.27 3ddkA1 LEU 225 HA -0.07 0.02 0.57 -0.75 4.35 4.11 3ddkA1 LEU 225 HB2 0.19 0.04 -0.02 -0.04 1.64 1.81 3ddkA1 LEU 225 HB3 -0.06 -0.05 -0.21 -0.04 1.64 1.28 3ddkA1 LEU 225 HG -0.12 0.06 -0.18 -0.04 1.64 1.36 3ddkA1 LEU 225 HD13 -0.27 -0.02 -0.31 -0.04 0.93 0.29 3ddkA1 LEU 225 HD23 -0.17 -0.00 -0.37 -0.04 0.89 0.31 3ddkA1 ASP 226 H -0.05 0.29 -0.19 -0.55 8.40 7.90 3ddkA1 ASP 226 HA -0.04 0.16 0.29 -0.75 4.63 4.28 3ddkA1 ASP 226 HB2 -0.06 0.12 0.03 -0.04 2.71 2.76 3ddkA1 ASP 226 HB3 -0.08 -0.11 0.01 -0.04 2.70 2.48 3ddkA1 GLY 227 H -0.07 0.00 -0.25 -0.55 8.43 7.57 3ddkA1 GLY 227 HA2 -0.17 0.15 0.50 -0.51 4.01 3.97 3ddkA1 GLY 227 HA3 -0.13 -0.05 0.17 -0.51 4.01 3.50 3ddkA1 HIS 228 H 0.00 0.42 0.14 -0.55 8.41 8.43 3ddkA1 HIS 228 HA -0.06 0.02 0.60 -0.75 4.63 4.43 3ddkA1 HIS 228 HB2 0.02 0.18 0.00 -0.04 3.26 3.42 3ddkA1 HIS 228 HB3 -0.01 -0.02 -0.02 -0.04 3.20 3.10 3ddkA1 HIS 228 HD2 -0.02 -0.02 0.05 -0.04 6.97 6.94 3ddkA1 HIS 228 HE1 -0.08 -0.01 0.05 -0.04 7.75 7.67 3ddkA1 LEU 229 H -0.15 0.09 0.19 -0.55 8.37 7.96 3ddkA1 LEU 229 HA -0.21 0.29 0.57 -0.75 4.35 4.24 3ddkA1 LEU 229 HB2 -0.38 -0.02 0.00 -0.04 1.64 1.21 3ddkA1 LEU 229 HB3 -0.44 -0.04 -0.11 -0.04 1.64 1.01 3ddkA1 LEU 229 HG -0.74 0.11 -0.03 -0.04 1.64 0.94 3ddkA1 LEU 229 HD13 -1.89 -0.05 -0.25 -0.04 0.93 -1.30 3ddkA1 LEU 229 HD23 -0.84 0.03 -0.12 -0.04 0.89 -0.09 3ddkA1 ILE 230 H -0.16 0.85 0.36 -0.55 8.25 8.76 3ddkA1 ILE 230 HA 0.01 0.09 0.82 -0.75 4.18 4.35 3ddkA1 ILE 230 HB 0.05 -0.05 -0.07 -0.04 1.89 1.79 3ddkA1 ILE 230 HG12 0.07 -0.01 -0.11 -0.04 1.49 1.40 3ddkA1 ILE 230 HG13 0.08 0.15 -0.41 -0.04 1.21 0.98 3ddkA1 ILE 230 HG23 0.19 -0.03 -0.16 -0.04 0.93 0.89 3ddkA1 ILE 230 HD13 0.21 -0.01 -0.20 -0.04 0.88 0.84 3ddkA1 ALA 231 H 0.04 0.25 0.14 -0.55 8.40 8.27 3ddkA1 ALA 231 HA -0.34 0.16 0.60 -0.75 4.34 4.01 3ddkA1 ALA 231 HB3 -0.17 0.02 0.05 -0.04 1.41 1.27 3ddkA1 PHE 232 H -0.62 0.43 0.28 -0.55 8.34 7.87 3ddkA1 PHE 232 HA 0.02 -0.02 0.61 -0.75 4.62 4.48 3ddkA1 PHE 232 HB2 0.08 0.17 0.09 -0.04 3.15 3.45 3ddkA1 PHE 232 HB3 0.14 0.00 -0.10 -0.04 3.06 3.06 3ddkA1 PHE 232 HD2 -0.19 0.05 -0.36 -0.04 7.28 6.74 3ddkA1 PHE 232 HE2 -0.25 0.01 -0.18 -0.04 7.38 6.92 3ddkA1 PHE 232 HZ -0.02 0.01 -0.14 -0.04 7.32 7.12 3ddkA1 ASP 233 H 0.18 0.78 0.19 -0.55 8.40 9.01 3ddkA1 ASP 233 HA 0.06 0.24 1.09 -0.75 4.63 5.27 3ddkA1 ASP 233 HB2 0.05 0.07 -0.05 -0.04 2.71 2.74 3ddkA1 ASP 233 HB3 0.07 0.02 0.15 -0.04 2.70 2.91 3ddkA1 TYR 234 H 0.22 0.16 0.24 -0.55 8.29 8.37 3ddkA1 TYR 234 HA 0.15 0.42 1.06 -0.75 4.56 5.43 3ddkA1 TYR 234 HB2 0.11 -0.12 0.08 -0.04 3.06 3.09 3ddkA1 TYR 234 HB3 0.23 -0.00 -0.04 -0.04 2.98 3.13 3ddkA1 TYR 234 HD2 0.09 0.08 -0.06 -0.04 7.15 7.22 3ddkA1 TYR 234 HE2 0.08 0.04 -0.11 -0.04 6.85 6.82 3ddkA1 SER 235 H 0.22 0.69 0.25 -0.55 8.46 9.08 3ddkA1 SER 235 HA 0.09 0.07 0.87 -0.75 4.49 4.77 3ddkA1 SER 235 HB2 0.09 0.06 0.14 -0.04 3.95 4.20 3ddkA1 SER 235 HB3 0.06 0.03 0.01 -0.04 3.93 3.98 3ddkA1 GLY 236 H 0.07 0.13 0.09 -0.55 8.43 8.17 3ddkA1 GLY 236 HA2 0.02 -0.03 0.33 -0.51 4.01 3.82 3ddkA1 GLY 236 HA3 0.01 0.21 0.37 -0.51 4.01 4.10 3ddkA1 TYR 237 H 0.19 0.03 -0.27 -0.55 8.29 7.70 3ddkA1 TYR 237 HA -0.09 0.15 0.28 -0.75 4.56 4.15 3ddkA1 TYR 237 HB2 -0.14 0.01 0.04 -0.04 3.06 2.93 3ddkA1 TYR 237 HB3 -0.10 -0.15 0.11 -0.04 2.98 2.81 3ddkA1 TYR 237 HD2 -1.02 -0.05 -0.09 -0.04 7.15 5.95 3ddkA1 TYR 237 HE2 -0.50 -0.02 -0.09 -0.04 6.85 6.19 3ddkA1 ASP 238 H 0.15 0.01 -0.08 -0.55 8.40 7.94 3ddkA1 ASP 238 HA -0.05 0.02 0.41 -0.75 4.63 4.25 3ddkA1 ASP 238 HB2 0.03 -0.03 0.13 -0.04 2.71 2.80 3ddkA1 ASP 238 HB3 0.07 0.27 0.12 -0.04 2.70 3.12 3ddkA1 ALA 239 H -0.06 0.02 -0.15 -0.55 8.40 7.66 3ddkA1 ALA 239 HA 0.03 0.05 0.47 -0.75 4.34 4.14 3ddkA1 ALA 239 HB3 -0.36 0.00 -0.12 -0.04 1.41 0.90 3ddkA1 SER 240 H -0.05 0.26 -0.25 -0.55 8.46 7.87 3ddkA1 SER 240 HA 0.06 0.21 0.68 -0.75 4.49 4.69 3ddkA1 SER 240 HB2 0.06 0.19 0.24 -0.04 3.95 4.40 3ddkA1 SER 240 HB3 0.03 0.01 0.16 -0.04 3.93 4.09 3ddkA1 LEU 241 H -0.06 0.18 -0.13 -0.55 8.37 7.81 3ddkA1 LEU 241 HA 0.08 -0.05 0.44 -0.75 4.35 4.07 3ddkA1 LEU 241 HB2 0.15 -0.05 0.16 -0.04 1.64 1.87 3ddkA1 LEU 241 HB3 0.04 -0.08 -0.01 -0.04 1.64 1.55 3ddkA1 LEU 241 HG -0.48 0.20 0.10 -0.04 1.64 1.41 3ddkA1 LEU 241 HD13 -0.33 -0.05 -0.04 -0.04 0.93 0.47 3ddkA1 LEU 241 HD23 -0.81 -0.02 -0.05 -0.04 0.89 -0.03 3ddkA1 SER 242 H 0.54 0.04 0.30 -0.55 8.46 8.78 3ddkA1 SER 242 HA 0.19 0.38 0.81 -0.75 4.49 5.11 3ddkA1 SER 242 HB2 0.12 -0.08 0.22 -0.04 3.95 4.16 3ddkA1 SER 242 HB3 0.08 -0.06 0.15 -0.04 3.93 4.06 3ddkA1 PRO 243 HA 0.24 0.05 0.38 -0.51 4.44 4.60 3ddkA1 PRO 243 HB2 0.04 0.02 0.04 -0.04 2.28 2.34 3ddkA1 PRO 243 HB3 0.03 0.03 0.06 -0.04 2.02 2.09 3ddkA1 PRO 243 HG2 0.03 0.06 -0.01 -0.04 2.03 2.07 3ddkA1 PRO 243 HG3 0.02 0.06 -0.04 -0.04 2.03 2.03 3ddkA1 PRO 243 HD2 0.07 0.08 0.14 -0.04 3.68 3.93 3ddkA1 PRO 243 HD3 0.10 0.35 0.19 -0.04 3.65 4.25 3ddkA1 VAL 244 H -0.01 0.21 -0.32 -0.55 8.24 7.57 3ddkA1 VAL 244 HA -0.06 0.03 0.34 -0.75 4.13 3.69 3ddkA1 VAL 244 HB -0.17 0.13 0.09 -0.04 2.12 2.13 3ddkA1 VAL 244 HG13 -0.81 0.01 -0.06 -0.04 0.97 0.08 3ddkA1 VAL 244 HG23 -0.30 -0.02 -0.24 -0.04 0.95 0.35 3ddkA1 TRP 245 H -0.04 0.43 -0.15 -0.55 7.97 7.66 3ddkA1 TRP 245 HA -0.05 0.02 0.43 -0.75 4.62 4.27 3ddkA1 TRP 245 HB2 -0.17 0.15 0.06 -0.04 3.23 3.23 3ddkA1 TRP 245 HB3 -0.20 -0.02 0.02 -0.04 3.23 2.99 3ddkA1 TRP 245 HD1 -0.03 -0.21 0.19 -0.04 7.22 7.14 3ddkA1 TRP 245 HE1 0.04 0.33 0.06 -0.04 10.20 10.59 3ddkA1 TRP 245 HE3 -0.08 -0.05 0.00 -0.04 7.59 7.42 3ddkA1 TRP 245 HZ2 -0.33 0.07 -0.01 -0.04 7.44 7.12 3ddkA1 TRP 245 HZ3 -0.14 -0.01 -0.17 -0.04 7.13 6.77 3ddkA1 TRP 245 HH2 -0.53 -0.00 -0.06 -0.04 7.19 6.56 3ddkA1 PHE 246 H 0.35 0.38 -0.27 -0.55 8.34 8.25 3ddkA1 PHE 246 HA 0.06 0.04 0.48 -0.75 4.62 4.44 3ddkA1 PHE 246 HB2 0.04 0.21 0.12 -0.04 3.15 3.48 3ddkA1 PHE 246 HB3 0.01 -0.03 -0.05 -0.04 3.06 2.95 3ddkA1 PHE 246 HD2 0.03 0.02 -0.12 -0.04 7.28 7.18 3ddkA1 PHE 246 HE2 0.03 -0.04 -0.23 -0.04 7.38 7.11 3ddkA1 PHE 246 HZ 0.04 0.02 -0.58 -0.04 7.32 6.76 3ddkA1 ALA 247 H 0.14 0.42 -0.20 -0.55 8.40 8.22 3ddkA1 ALA 247 HA 0.09 0.03 0.40 -0.75 4.34 4.10 3ddkA1 ALA 247 HB3 0.03 0.06 0.10 -0.04 1.41 1.56 3ddkA1 CYS 248 H 0.07 0.43 -0.20 -0.55 8.50 8.24 3ddkA1 CYS 248 HA 0.07 0.00 0.36 -0.75 4.58 4.26 3ddkA1 CYS 248 HB2 0.21 0.19 0.17 -0.04 2.97 3.50 3ddkA1 CYS 248 HB3 0.17 -0.01 -0.03 -0.04 2.97 3.06 3ddkA1 LEU 249 H 0.08 0.49 -0.21 -0.55 8.37 8.19 3ddkA1 LEU 249 HA 0.09 0.02 0.35 -0.75 4.35 4.06 3ddkA1 LEU 249 HB2 -0.04 0.04 0.11 -0.04 1.64 1.71 3ddkA1 LEU 249 HB3 -0.01 0.12 0.15 -0.04 1.64 1.86 3ddkA1 LEU 249 HG -0.15 -0.02 -0.21 -0.04 1.64 1.22 3ddkA1 LEU 249 HD13 0.07 -0.02 0.00 -0.04 0.93 0.94 3ddkA1 LEU 249 HD23 -0.32 -0.00 -0.03 -0.04 0.89 0.49 3ddkA1 LYS 250 H 0.07 0.57 -0.27 -0.55 8.42 8.23 3ddkA1 LYS 250 HA 0.04 -0.01 0.40 -0.75 4.32 4.00 3ddkA1 LYS 250 HB2 0.07 0.15 0.13 -0.04 1.87 2.18 3ddkA1 LYS 250 HB3 0.07 -0.07 -0.01 -0.04 1.79 1.73 3ddkA1 LYS 250 HG2 0.02 -0.08 0.01 -0.04 1.46 1.37 3ddkA1 LYS 250 HG3 0.08 0.22 0.00 -0.04 1.46 1.73 3ddkA1 LYS 250 HD2 -0.00 -0.05 -0.06 -0.04 1.69 1.53 3ddkA1 LYS 250 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 3ddkA1 LYS 250 HE2 0.06 -0.01 -0.10 -0.04 2.99 2.90 3ddkA1 LYS 250 HE3 0.07 0.00 -0.04 -0.04 2.99 2.97 3ddkA1 MET 251 H 0.08 0.47 -0.21 -0.55 8.47 8.26 3ddkA1 MET 251 HA 0.09 0.01 0.40 -0.75 4.52 4.26 3ddkA1 MET 251 HB2 0.08 0.12 0.13 -0.04 2.15 2.44 3ddkA1 MET 251 HB3 0.07 -0.04 0.01 -0.04 2.03 2.03 3ddkA1 MET 251 HG2 0.07 -0.06 0.01 -0.04 2.63 2.60 3ddkA1 MET 251 HG3 0.06 0.40 0.08 -0.04 2.56 3.07 3ddkA1 MET 251 HE3 0.04 -0.01 -0.02 -0.04 2.10 2.07 3ddkA1 ILE 252 H 0.11 0.56 -0.12 -0.55 8.25 8.25 3ddkA1 ILE 252 HA 0.10 0.04 0.42 -0.75 4.18 3.99 3ddkA1 ILE 252 HB 0.16 -0.03 0.07 -0.04 1.89 2.05 3ddkA1 ILE 252 HG12 0.09 -0.00 -0.31 -0.04 1.49 1.22 3ddkA1 ILE 252 HG13 0.06 -0.00 -0.00 -0.04 1.21 1.23 3ddkA1 ILE 252 HG23 0.14 0.07 0.13 -0.04 0.93 1.23 3ddkA1 ILE 252 HD13 0.15 -0.00 -0.10 -0.04 0.88 0.89 3ddkA1 LEU 253 H 0.10 0.62 -0.14 -0.55 8.37 8.41 3ddkA1 LEU 253 HA 0.25 0.04 0.39 -0.75 4.35 4.27 3ddkA1 LEU 253 HB2 0.08 0.08 0.11 -0.04 1.64 1.86 3ddkA1 LEU 253 HB3 0.10 -0.09 -0.04 -0.04 1.64 1.58 3ddkA1 LEU 253 HG 0.01 0.14 0.02 -0.04 1.64 1.77 3ddkA1 LEU 253 HD13 -0.26 -0.03 -0.10 -0.04 0.93 0.50 3ddkA1 LEU 253 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 3ddkA1 GLU 254 H 0.13 0.46 -0.39 -0.55 8.60 8.25 3ddkA1 GLU 254 HA 0.18 0.18 0.49 -0.75 4.29 4.39 3ddkA1 GLU 254 HB2 0.11 0.10 0.14 -0.04 2.09 2.39 3ddkA1 GLU 254 HB3 0.11 -0.07 0.02 -0.04 1.99 2.00 3ddkA1 GLU 254 HG2 0.15 -0.08 -0.19 -0.04 2.34 2.17 3ddkA1 GLU 254 HG3 0.13 0.09 -0.05 -0.04 2.34 2.47 3ddkA1 LYS 255 H 0.10 0.44 -0.15 -0.55 8.42 8.26 3ddkA1 LYS 255 HA 0.06 0.01 0.44 -0.75 4.32 4.08 3ddkA1 LYS 255 HB2 0.07 0.11 0.12 -0.04 1.87 2.13 3ddkA1 LYS 255 HB3 0.05 -0.03 0.05 -0.04 1.79 1.82 3ddkA1 LYS 255 HG2 0.06 -0.06 0.01 -0.04 1.46 1.42 3ddkA1 LYS 255 HG3 0.07 0.19 0.02 -0.04 1.46 1.70 3ddkA1 LYS 255 HD2 0.07 0.01 -0.11 -0.04 1.69 1.62 3ddkA1 LYS 255 HD3 0.06 -0.00 -0.04 -0.04 1.68 1.65 3ddkA1 LYS 255 HE2 0.07 -0.03 -0.13 -0.04 2.99 2.87 3ddkA1 LYS 255 HE3 0.07 -0.04 -0.12 -0.04 2.99 2.86 3ddkA1 LEU 256 H 0.13 0.22 -0.61 -0.55 8.37 7.56 3ddkA1 LEU 256 HA 0.03 0.10 0.54 -0.75 4.35 4.26 3ddkA1 LEU 256 HB2 0.24 0.12 0.11 -0.04 1.64 2.06 3ddkA1 LEU 256 HB3 0.06 -0.05 0.04 -0.04 1.64 1.65 3ddkA1 LEU 256 HG 0.10 0.19 -0.02 -0.04 1.64 1.87 3ddkA1 LEU 256 HD13 0.20 -0.04 -0.06 -0.04 0.93 0.99 3ddkA1 LEU 256 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 3ddkA1 GLY 257 H 0.06 0.33 -0.39 -0.55 8.43 7.89 3ddkA1 GLY 257 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.74 3ddkA1 GLY 257 HA3 -0.11 0.15 0.88 -0.51 4.01 4.43 3ddkA1 TYR 258 H 0.07 0.30 0.03 -0.55 8.29 8.13 3ddkA1 TYR 258 HA 0.04 0.02 0.43 -0.75 4.56 4.29 3ddkA1 TYR 258 HB2 0.11 0.10 -0.18 -0.04 3.06 3.05 3ddkA1 TYR 258 HB3 0.10 -0.09 -0.08 -0.04 2.98 2.86 3ddkA1 TYR 258 HD2 0.06 0.10 0.06 -0.04 7.15 7.33 3ddkA1 TYR 258 HE2 0.05 0.13 -0.02 -0.04 6.85 6.98 3ddkA1 THR 259 H 0.17 0.06 0.21 -0.55 8.28 8.16 3ddkA1 THR 259 HA 0.11 0.28 0.76 -0.75 4.39 4.79 3ddkA1 THR 259 HB 0.06 0.18 0.13 -0.04 4.32 4.65 3ddkA1 THR 259 HG23 0.07 -0.11 0.08 -0.04 1.22 1.22 3ddkA1 HIS 260 H 0.18 0.23 0.15 -0.55 8.41 8.43 3ddkA1 HIS 260 HA 0.06 0.11 0.30 -0.75 4.63 4.35 3ddkA1 HIS 260 HB2 0.04 0.07 0.13 -0.04 3.26 3.46 3ddkA1 HIS 260 HB3 0.03 -0.04 0.09 -0.04 3.20 3.24 3ddkA1 HIS 260 HD2 0.02 -0.01 -0.14 -0.04 6.97 6.79 3ddkA1 HIS 260 HE1 0.02 0.02 -0.03 -0.04 7.75 7.71 3ddkA1 LYS 261 H 0.10 0.06 -0.29 -0.55 8.42 7.74 3ddkA1 LYS 261 HA -0.02 0.10 0.39 -0.75 4.32 4.04 3ddkA1 LYS 261 HB2 0.05 -0.00 0.08 -0.04 1.87 1.97 3ddkA1 LYS 261 HB3 0.03 -0.01 0.04 -0.04 1.79 1.81 3ddkA1 LYS 261 HG2 -0.01 0.02 -0.10 -0.04 1.46 1.33 3ddkA1 LYS 261 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 3ddkA1 LYS 261 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 3ddkA1 LYS 261 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 3ddkA1 LYS 261 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 3ddkA1 LYS 261 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 3ddkA1 GLU 262 H 0.05 0.11 -0.16 -0.55 8.60 8.06 3ddkA1 GLU 262 HA -0.02 0.07 0.47 -0.75 4.29 4.06 3ddkA1 GLU 262 HB2 0.14 0.02 0.14 -0.04 2.09 2.35 3ddkA1 GLU 262 HB3 -0.04 0.06 0.08 -0.04 1.99 2.05 3ddkA1 GLU 262 HG2 -0.00 0.04 0.06 -0.04 2.34 2.40 3ddkA1 GLU 262 HG3 0.04 -0.13 0.07 -0.04 2.34 2.28 3ddkA1 THR 263 H 0.02 0.44 -0.33 -0.55 8.28 7.86 3ddkA1 THR 263 HA 0.15 0.09 0.52 -0.75 4.39 4.41 3ddkA1 THR 263 HB 0.02 -0.08 0.09 -0.04 4.32 4.32 3ddkA1 THR 263 HG23 0.11 0.06 -0.19 -0.04 1.22 1.16 3ddkA1 ASN 264 H -0.06 0.41 -0.53 -0.55 8.53 7.81 3ddkA1 ASN 264 HA -0.10 0.03 0.40 -0.75 4.76 4.34 3ddkA1 ASN 264 HB2 -0.11 0.28 0.16 -0.04 2.88 3.17 3ddkA1 ASN 264 HB3 -0.12 -0.06 0.01 -0.04 2.79 2.58 3ddkA1 ASN 264 HD21 -0.04 -0.08 -0.00 -0.04 7.03 6.87 3ddkA1 ASN 264 HD22 -0.07 0.04 0.11 -0.04 7.74 7.77 3ddkA1 TYR 265 H 0.15 0.33 -0.40 -0.55 8.29 7.82 3ddkA1 TYR 265 HA 0.11 0.04 0.39 -0.75 4.56 4.35 3ddkA1 TYR 265 HB2 0.15 0.19 0.09 -0.04 3.06 3.46 3ddkA1 TYR 265 HB3 0.30 0.01 -0.07 -0.04 2.98 3.18 3ddkA1 TYR 265 HD2 -0.01 0.03 0.05 -0.04 7.15 7.17 3ddkA1 TYR 265 HE2 -0.49 -0.02 -0.01 -0.04 6.85 6.28 3ddkA1 ILE 266 H 0.13 0.46 -0.40 -0.55 8.25 7.89 3ddkA1 ILE 266 HA 0.01 0.02 0.39 -0.75 4.18 3.85 3ddkA1 ILE 266 HB 0.02 0.19 0.08 -0.04 1.89 2.14 3ddkA1 ILE 266 HG12 -0.04 0.01 0.06 -0.04 1.49 1.48 3ddkA1 ILE 266 HG13 -0.15 -0.00 -0.04 -0.04 1.21 0.97 3ddkA1 ILE 266 HG23 0.12 -0.01 -0.06 -0.04 0.93 0.94 3ddkA1 ILE 266 HD13 -0.73 -0.01 -0.08 -0.04 0.88 0.02 3ddkA1 ASP 267 H 0.05 0.36 -0.28 -0.55 8.40 7.98 3ddkA1 ASP 267 HA -0.04 -0.02 0.39 -0.75 4.63 4.21 3ddkA1 ASP 267 HB2 0.01 0.24 0.15 -0.04 2.71 3.06 3ddkA1 ASP 267 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.67 3ddkA1 TYR 268 H 0.20 0.22 -0.32 -0.55 8.29 7.84 3ddkA1 TYR 268 HA 0.02 0.10 0.37 -0.75 4.56 4.30 3ddkA1 TYR 268 HB2 0.03 -0.08 0.10 -0.04 3.06 3.08 3ddkA1 TYR 268 HB3 0.29 0.30 0.23 -0.04 2.98 3.75 3ddkA1 TYR 268 HD2 0.18 0.06 -0.03 -0.04 7.15 7.33 3ddkA1 TYR 268 HE2 0.10 0.06 -0.03 -0.04 6.85 6.95 3ddkA1 LEU 269 H 0.12 0.29 -0.31 -0.55 8.37 7.92 3ddkA1 LEU 269 HA -0.23 0.01 0.42 -0.75 4.35 3.78 3ddkA1 LEU 269 HB2 0.08 0.12 0.11 -0.04 1.64 1.91 3ddkA1 LEU 269 HB3 0.13 -0.06 -0.03 -0.04 1.64 1.64 3ddkA1 LEU 269 HG 0.30 0.11 -0.01 -0.04 1.64 2.00 3ddkA1 LEU 269 HD13 0.12 -0.03 -0.09 -0.04 0.93 0.90 3ddkA1 LEU 269 HD23 0.17 -0.02 -0.07 -0.04 0.89 0.93 3ddkA1 CYS 270 H -0.26 0.38 -0.13 -0.55 8.50 7.94 3ddkA1 CYS 270 HA -0.85 0.16 0.37 -0.75 4.58 3.50 3ddkA1 CYS 270 HB2 -1.06 -0.03 0.05 -0.04 2.97 1.89 3ddkA1 CYS 270 HB3 -0.33 0.01 0.15 -0.04 2.97 2.76 3ddkA1 ASN 271 H -0.14 0.62 0.00 -0.55 8.53 8.46 3ddkA1 ASN 271 HA -0.05 0.33 1.06 -0.75 4.76 5.34 3ddkA1 ASN 271 HB2 -0.03 0.02 0.24 -0.04 2.88 3.07 3ddkA1 ASN 271 HB3 -0.01 -0.02 0.13 -0.04 2.79 2.84 3ddkA1 ASN 271 HD21 -0.05 -0.08 0.02 -0.04 7.03 6.88 3ddkA1 ASN 271 HD22 -0.04 0.03 0.07 -0.04 7.74 7.76 3ddkA1 SER 272 H 0.00 0.36 0.04 -0.55 8.46 8.32 3ddkA1 SER 272 HA -0.11 0.20 0.83 -0.75 4.49 4.66 3ddkA1 SER 272 HB2 -0.42 -0.12 -0.03 -0.04 3.95 3.34 3ddkA1 SER 272 HB3 -0.18 0.19 -0.06 -0.04 3.93 3.84 3ddkA1 HIS 273 H -0.16 0.23 0.21 -0.55 8.41 8.14 3ddkA1 HIS 273 HA -0.50 0.20 0.92 -0.75 4.63 4.49 3ddkA1 HIS 273 HB2 -0.00 0.05 -0.02 -0.04 3.26 3.25 3ddkA1 HIS 273 HB3 -0.15 -0.03 0.13 -0.04 3.20 3.10 3ddkA1 HIS 273 HD2 -1.38 0.13 -0.02 -0.04 6.97 5.66 3ddkA1 HIS 273 HE1 0.21 0.01 -0.06 -0.04 7.75 7.87 3ddkA1 HIS 274 H -0.53 0.88 0.41 -0.55 8.41 8.62 3ddkA1 HIS 274 HA -0.48 0.25 1.25 -0.75 4.63 4.90 3ddkA1 HIS 274 HB2 -1.93 -0.04 -0.03 -0.04 3.26 1.23 3ddkA1 HIS 274 HB3 -0.55 -0.05 -0.11 -0.04 3.20 2.45 3ddkA1 HIS 274 HD2 -0.29 0.12 -0.41 -0.04 6.97 6.35 3ddkA1 HIS 274 HE1 0.05 -0.02 -0.19 -0.04 7.75 7.55 3ddkA1 LEU 275 H -0.31 0.56 0.37 -0.55 8.37 8.45 3ddkA1 LEU 275 HA -0.32 0.23 1.04 -0.75 4.35 4.54 3ddkA1 LEU 275 HB2 -0.33 -0.07 0.21 -0.04 1.64 1.41 3ddkA1 LEU 275 HB3 -0.31 0.05 0.04 -0.04 1.64 1.37 3ddkA1 LEU 275 HG -0.85 -0.03 -0.19 -0.04 1.64 0.54 3ddkA1 LEU 275 HD13 -0.97 -0.00 -0.07 -0.04 0.93 -0.15 3ddkA1 LEU 275 HD23 -1.11 0.05 -0.03 -0.04 0.89 -0.24 3ddkA1 TYR 276 H 0.06 0.69 0.10 -0.55 8.29 8.59 3ddkA1 TYR 276 HA -0.03 0.24 1.07 -0.75 4.56 5.08 3ddkA1 TYR 276 HB2 0.32 0.00 -0.09 -0.04 3.06 3.25 3ddkA1 TYR 276 HB3 0.31 -0.04 0.06 -0.04 2.98 3.27 3ddkA1 TYR 276 HD2 0.15 0.15 0.00 -0.04 7.15 7.41 3ddkA1 TYR 276 HE2 0.08 -0.04 -0.07 -0.04 6.85 6.79 3ddkA1 ARG 277 H -0.23 0.22 0.15 -0.55 8.46 8.06 3ddkA1 ARG 277 HA -0.18 0.30 0.56 -0.75 4.34 4.27 3ddkA1 ARG 277 HB2 -0.63 0.03 0.01 -0.04 1.90 1.28 3ddkA1 ARG 277 HB3 -0.23 0.00 0.24 -0.04 1.80 1.77 3ddkA1 ARG 277 HG2 -0.21 0.09 0.19 -0.04 1.67 1.69 3ddkA1 ARG 277 HG3 -0.70 -0.02 0.04 -0.04 1.67 0.96 3ddkA1 ARG 277 HD2 -0.45 -0.04 0.00 -0.04 3.22 2.69 3ddkA1 ARG 277 HD3 -0.13 0.01 0.06 -0.04 3.22 3.12 3ddkA1 ASP 278 H -0.15 0.14 0.34 -0.55 8.40 8.18 3ddkA1 ASP 278 HA -0.03 0.18 0.88 -0.75 4.63 4.90 3ddkA1 ASP 278 HB2 -0.01 -0.05 0.23 -0.04 2.71 2.84 3ddkA1 ASP 278 HB3 -0.03 0.01 0.11 -0.04 2.70 2.75 3ddkA1 LYS 279 H -0.03 0.76 0.08 -0.55 8.42 8.67 3ddkA1 LYS 279 HA 0.06 0.11 1.11 -0.75 4.32 4.84 3ddkA1 LYS 279 HB2 0.19 0.06 0.09 -0.04 1.87 2.17 3ddkA1 LYS 279 HB3 0.08 0.05 0.04 -0.04 1.79 1.91 3ddkA1 LYS 279 HG2 0.03 -0.13 -0.11 -0.04 1.46 1.21 3ddkA1 LYS 279 HG3 0.06 0.01 -0.05 -0.04 1.46 1.45 3ddkA1 LYS 279 HD2 -0.01 0.06 -0.19 -0.04 1.69 1.50 3ddkA1 LYS 279 HD3 0.02 0.01 -0.08 -0.04 1.68 1.59 3ddkA1 LYS 279 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.85 3ddkA1 LYS 279 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 3ddkA1 HIS 280 H 0.10 0.60 0.31 -0.55 8.41 8.88 3ddkA1 HIS 280 HA -0.28 0.26 0.92 -0.75 4.63 4.78 3ddkA1 HIS 280 HB2 -0.54 0.07 0.14 -0.04 3.26 2.89 3ddkA1 HIS 280 HB3 -0.15 -0.11 -0.19 -0.04 3.20 2.70 3ddkA1 HIS 280 HD2 0.06 0.02 -0.18 -0.04 6.97 6.82 3ddkA1 HIS 280 HE1 0.51 0.02 -0.10 -0.04 7.75 8.13 3ddkA1 TYR 281 H -0.69 0.53 0.36 -0.55 8.29 7.95 3ddkA1 TYR 281 HA -0.41 0.17 0.91 -0.75 4.56 4.48 3ddkA1 TYR 281 HB2 -0.25 0.15 0.18 -0.04 3.06 3.10 3ddkA1 TYR 281 HB3 -0.31 -0.10 -0.05 -0.04 2.98 2.48 3ddkA1 TYR 281 HD2 -0.23 0.01 -0.37 -0.04 7.15 6.52 3ddkA1 TYR 281 HE2 -0.26 0.00 -0.20 -0.04 6.85 6.35 3ddkA1 PHE 282 H 0.28 0.54 0.44 -0.55 8.34 9.04 3ddkA1 PHE 282 HA 0.09 0.34 1.17 -0.75 4.62 5.47 3ddkA1 PHE 282 HB2 0.09 -0.13 0.15 -0.04 3.15 3.23 3ddkA1 PHE 282 HB3 0.01 0.09 0.05 -0.04 3.06 3.17 3ddkA1 PHE 282 HD2 0.17 0.06 -0.06 -0.04 7.28 7.41 3ddkA1 PHE 282 HE2 -0.15 0.01 -0.09 -0.04 7.38 7.11 3ddkA1 PHE 282 HZ -0.36 0.01 -0.07 -0.04 7.32 6.86 3ddkA1 VAL 283 H 0.16 0.72 0.37 -0.55 8.24 8.94 3ddkA1 VAL 283 HA -0.06 0.19 1.13 -0.75 4.13 4.64 3ddkA1 VAL 283 HB 0.05 -0.03 0.04 -0.04 2.12 2.14 3ddkA1 VAL 283 HG13 -0.25 0.04 -0.23 -0.04 0.97 0.48 3ddkA1 VAL 283 HG23 -0.22 -0.04 -0.31 -0.04 0.95 0.34 3ddkA1 ARG 284 H -0.05 0.75 0.40 -0.55 8.46 9.01 3ddkA1 ARG 284 HA -0.03 0.11 0.99 -0.75 4.34 4.65 3ddkA1 ARG 284 HB2 -0.01 -0.05 0.04 -0.04 1.90 1.84 3ddkA1 ARG 284 HB3 -0.00 -0.01 0.17 -0.04 1.80 1.91 3ddkA1 ARG 284 HG2 -0.03 0.00 0.02 -0.04 1.67 1.62 3ddkA1 ARG 284 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.60 3ddkA1 ARG 284 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.15 3ddkA1 ARG 284 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 3ddkA1 GLY 285 H -0.11 0.29 0.11 -0.55 8.43 8.17 3ddkA1 GLY 285 HA2 -0.06 -0.17 0.29 -0.51 4.01 3.56 3ddkA1 GLY 285 HA3 0.08 0.17 0.71 -0.51 4.01 4.46 3ddkA1 GLY 286 H 0.35 0.25 0.06 -0.55 8.43 8.54 3ddkA1 GLY 286 HA2 0.22 0.18 0.50 -0.51 4.01 4.40 3ddkA1 GLY 286 HA3 0.27 0.06 0.53 -0.51 4.01 4.36 3ddkA1 MET 287 H 0.18 0.48 0.18 -0.55 8.47 8.76 3ddkA1 MET 287 HA 0.38 0.20 0.56 -0.75 4.52 4.91 3ddkA1 MET 287 HB2 0.16 0.02 0.04 -0.04 2.15 2.33 3ddkA1 MET 287 HB3 0.13 -0.14 0.16 -0.04 2.03 2.14 3ddkA1 MET 287 HG2 0.14 -0.04 -0.06 -0.04 2.63 2.63 3ddkA1 MET 287 HG3 0.16 -0.09 -0.32 -0.04 2.56 2.27 3ddkA1 MET 287 HE3 0.05 -0.02 -0.20 -0.04 2.10 1.89 3ddkA1 PRO 288 HA 0.17 0.13 0.48 -0.51 4.44 4.71 3ddkA1 PRO 288 HB2 0.09 -0.11 0.06 -0.04 2.28 2.28 3ddkA1 PRO 288 HB3 0.17 0.15 -0.01 -0.04 2.02 2.28 3ddkA1 PRO 288 HG2 0.07 -0.18 0.07 -0.04 2.03 1.95 3ddkA1 PRO 288 HG3 -0.06 0.18 0.11 -0.04 2.03 2.23 3ddkA1 PRO 288 HD2 0.18 -0.09 0.11 -0.04 3.68 3.83 3ddkA1 PRO 288 HD3 0.09 0.72 0.20 -0.04 3.65 4.62 3ddkA1 SER 289 H 0.11 0.44 0.12 -0.55 8.46 8.58 3ddkA1 SER 289 HA 0.08 -0.11 0.30 -0.75 4.49 4.01 3ddkA1 SER 289 HB2 0.06 0.12 0.20 -0.04 3.95 4.29 3ddkA1 SER 289 HB3 0.05 -0.04 0.01 -0.04 3.93 3.91 3ddkA1 GLY 290 H 0.06 0.06 0.17 -0.55 8.43 8.17 3ddkA1 GLY 290 HA2 0.04 -0.08 0.43 -0.51 4.01 3.89 3ddkA1 GLY 290 HA3 0.08 0.31 1.01 -0.51 4.01 4.89 3ddkA1 CYS 291 H 0.10 0.48 0.04 -0.55 8.50 8.57 3ddkA1 CYS 291 HA 0.12 -0.01 0.47 -0.75 4.58 4.40 3ddkA1 CYS 291 HB2 0.14 0.03 0.01 -0.04 2.97 3.10 3ddkA1 CYS 291 HB3 0.23 -0.04 0.06 -0.04 2.97 3.18 3ddkA1 SER 292 H 0.12 0.10 0.12 -0.55 8.46 8.26 3ddkA1 SER 292 HA 0.00 0.04 0.41 -0.75 4.49 4.18 3ddkA1 SER 292 HB2 0.07 0.02 0.17 -0.04 3.95 4.17 3ddkA1 SER 292 HB3 0.12 0.00 0.10 -0.04 3.93 4.11 3ddkA1 GLY 293 H -0.28 0.16 0.16 -0.55 8.43 7.93 3ddkA1 GLY 293 HA2 -0.71 -0.00 0.34 -0.51 4.01 3.12 3ddkA1 GLY 293 HA3 -0.54 0.15 0.30 -0.51 4.01 3.41 3ddkA1 THR 294 H -0.01 0.46 -0.41 -0.55 8.28 7.77 3ddkA1 THR 294 HA 0.18 0.12 0.23 -0.75 4.39 4.16 3ddkA1 THR 294 HB 0.10 -0.02 -0.12 -0.04 4.32 4.24 3ddkA1 THR 294 HG23 0.15 0.11 -0.27 -0.04 1.22 1.16 3ddkA1 SER 295 H -0.10 0.12 -0.25 -0.55 8.46 7.69 3ddkA1 SER 295 HA -0.02 0.07 0.49 -0.75 4.49 4.27 3ddkA1 SER 295 HB2 -0.12 0.01 0.07 -0.04 3.95 3.87 3ddkA1 SER 295 HB3 -0.20 0.02 -0.04 -0.04 3.93 3.67 3ddkA1 ILE 296 H -0.33 0.11 -0.18 -0.55 8.25 7.30 3ddkA1 ILE 296 HA -0.22 0.07 0.49 -0.75 4.18 3.77 3ddkA1 ILE 296 HB -0.69 0.02 0.12 -0.04 1.89 1.30 3ddkA1 ILE 296 HG12 -0.18 0.06 0.01 -0.04 1.49 1.33 3ddkA1 ILE 296 HG13 -0.26 -0.15 -0.01 -0.04 1.21 0.74 3ddkA1 ILE 296 HG23 -0.86 0.03 -0.16 -0.04 0.93 -0.10 3ddkA1 ILE 296 HD13 -0.47 0.04 0.02 -0.04 0.88 0.43 3ddkA1 PHE 297 H -0.27 0.58 -0.10 -0.55 8.34 7.99 3ddkA1 PHE 297 HA -0.12 0.10 0.52 -0.75 4.62 4.36 3ddkA1 PHE 297 HB2 -0.05 0.02 0.01 -0.04 3.15 3.09 3ddkA1 PHE 297 HB3 -0.07 -0.01 -0.03 -0.04 3.06 2.91 3ddkA1 PHE 297 HD2 -0.12 -0.00 -0.16 -0.04 7.28 6.96 3ddkA1 PHE 297 HE2 -0.32 0.04 -0.11 -0.04 7.38 6.95 3ddkA1 PHE 297 HZ -1.50 0.01 -0.09 -0.04 7.32 5.69 3ddkA1 ASN 298 H 0.05 0.51 -0.22 -0.55 8.53 8.32 3ddkA1 ASN 298 HA 0.11 0.05 0.41 -0.75 4.76 4.57 3ddkA1 ASN 298 HB2 0.04 0.06 0.21 -0.04 2.88 3.15 3ddkA1 ASN 298 HB3 0.10 -0.09 -0.09 -0.04 2.79 2.67 3ddkA1 ASN 298 HD21 0.13 -0.04 -0.04 -0.04 7.03 7.03 3ddkA1 ASN 298 HD22 0.09 -0.09 -0.04 -0.04 7.74 7.66 3ddkA1 SER 299 H -0.01 0.34 -0.31 -0.55 8.46 7.93 3ddkA1 SER 299 HA -0.00 0.15 0.46 -0.75 4.49 4.35 3ddkA1 SER 299 HB2 0.05 0.15 0.15 -0.04 3.95 4.26 3ddkA1 SER 299 HB3 0.09 0.14 0.02 -0.04 3.93 4.14 3ddkA1 MET 300 H 0.08 0.46 -0.12 -0.55 8.47 8.34 3ddkA1 MET 300 HA 0.30 0.14 0.40 -0.75 4.52 4.61 3ddkA1 MET 300 HB2 0.17 0.01 0.16 -0.04 2.15 2.45 3ddkA1 MET 300 HB3 0.31 -0.03 -0.02 -0.04 2.03 2.25 3ddkA1 MET 300 HG2 0.42 0.06 0.02 -0.04 2.63 3.09 3ddkA1 MET 300 HG3 -0.02 0.17 0.10 -0.04 2.56 2.77 3ddkA1 MET 300 HE3 0.17 0.01 -0.07 -0.04 2.10 2.16 3ddkA1 ILE 301 H 0.05 0.59 -0.18 -0.55 8.25 8.16 3ddkA1 ILE 301 HA 0.01 0.01 0.40 -0.75 4.18 3.84 3ddkA1 ILE 301 HB -0.06 0.11 0.10 -0.04 1.89 2.00 3ddkA1 ILE 301 HG12 -0.08 -0.01 -0.01 -0.04 1.49 1.35 3ddkA1 ILE 301 HG13 -0.05 0.11 0.06 -0.04 1.21 1.29 3ddkA1 ILE 301 HG23 -0.28 -0.02 -0.15 -0.04 0.93 0.44 3ddkA1 ILE 301 HD13 -0.47 -0.03 -0.15 -0.04 0.88 0.19 3ddkA1 ASN 302 H 0.00 0.50 -0.35 -0.55 8.53 8.13 3ddkA1 ASN 302 HA -0.06 -0.07 0.36 -0.75 4.76 4.24 3ddkA1 ASN 302 HB2 -0.06 0.28 0.17 -0.04 2.88 3.24 3ddkA1 ASN 302 HB3 -0.02 0.08 -0.03 -0.04 2.79 2.78 3ddkA1 ASN 302 HD21 0.01 0.01 -0.09 -0.04 7.03 6.92 3ddkA1 ASN 302 HD22 -0.29 0.42 0.06 -0.04 7.74 7.89 3ddkA1 ASN 303 H -0.11 0.49 -0.31 -0.55 8.53 8.05 3ddkA1 ASN 303 HA -0.10 -0.01 0.39 -0.75 4.76 4.29 3ddkA1 ASN 303 HB2 -0.66 0.17 0.17 -0.04 2.88 2.52 3ddkA1 ASN 303 HB3 -1.30 -0.05 -0.04 -0.04 2.79 1.36 3ddkA1 ASN 303 HD21 0.05 0.31 0.09 -0.04 7.03 7.44 3ddkA1 ASN 303 HD22 -0.01 0.26 -0.02 -0.04 7.74 7.93 3ddkA1 ILE 304 H -0.11 0.37 -0.33 -0.55 8.25 7.63 3ddkA1 ILE 304 HA 0.04 0.06 0.41 -0.75 4.18 3.93 3ddkA1 ILE 304 HB 0.07 0.14 0.16 -0.04 1.89 2.22 3ddkA1 ILE 304 HG12 0.22 -0.03 -0.11 -0.04 1.49 1.54 3ddkA1 ILE 304 HG13 0.11 0.23 -0.01 -0.04 1.21 1.50 3ddkA1 ILE 304 HG23 0.28 -0.04 -0.13 -0.04 0.93 0.99 3ddkA1 ILE 304 HD13 0.19 -0.03 -0.16 -0.04 0.88 0.84 3ddkA1 ILE 305 H -0.22 0.69 0.00 -0.55 8.25 8.17 3ddkA1 ILE 305 HA -0.41 -0.03 0.31 -0.75 4.18 3.31 3ddkA1 ILE 305 HB -0.25 0.09 0.15 -0.04 1.89 1.85 3ddkA1 ILE 305 HG12 -2.98 -0.06 -0.01 -0.04 1.49 -1.60 3ddkA1 ILE 305 HG13 -1.01 0.19 0.03 -0.04 1.21 0.38 3ddkA1 ILE 305 HG23 -0.18 -0.01 -0.22 -0.04 0.93 0.48 3ddkA1 ILE 305 HD13 -0.88 -0.01 -0.11 -0.04 0.88 -0.16 3ddkA1 ILE 306 H -0.01 0.66 -0.10 -0.55 8.25 8.25 3ddkA1 ILE 306 HA 0.03 -0.03 0.26 -0.75 4.18 3.67 3ddkA1 ILE 306 HB 0.14 0.10 -0.03 -0.04 1.89 2.07 3ddkA1 ILE 306 HG12 0.13 0.40 0.07 -0.04 1.49 2.06 3ddkA1 ILE 306 HG13 0.22 -0.02 -0.10 -0.04 1.21 1.27 3ddkA1 ILE 306 HG23 0.16 -0.02 -0.17 -0.04 0.93 0.86 3ddkA1 ILE 306 HD13 0.46 -0.04 -0.12 -0.04 0.88 1.13 3ddkA1 ARG 307 H -0.01 0.42 -0.38 -0.55 8.46 7.93 3ddkA1 ARG 307 HA -0.26 -0.01 0.38 -0.75 4.34 3.70 3ddkA1 ARG 307 HB2 0.04 0.16 0.16 -0.04 1.90 2.23 3ddkA1 ARG 307 HB3 0.02 -0.11 0.03 -0.04 1.80 1.70 3ddkA1 ARG 307 HG2 0.05 -0.09 0.02 -0.04 1.67 1.61 3ddkA1 ARG 307 HG3 0.12 0.11 0.07 -0.04 1.67 1.93 3ddkA1 ARG 307 HD2 0.15 0.10 0.01 -0.04 3.22 3.44 3ddkA1 ARG 307 HD3 0.30 -0.10 0.05 -0.04 3.22 3.42 3ddkA1 THR 308 H 0.02 0.67 -0.22 -0.55 8.28 8.20 3ddkA1 THR 308 HA 0.08 -0.01 0.28 -0.75 4.39 3.99 3ddkA1 THR 308 HB 0.12 0.23 0.14 -0.04 4.32 4.77 3ddkA1 THR 308 HG23 0.01 -0.07 -0.25 -0.04 1.22 0.88 3ddkA1 LEU 309 H -0.02 0.66 -0.09 -0.55 8.37 8.37 3ddkA1 LEU 309 HA -0.01 0.01 0.36 -0.75 4.35 3.96 3ddkA1 LEU 309 HB2 -0.06 0.08 0.02 -0.04 1.64 1.64 3ddkA1 LEU 309 HB3 -0.05 -0.07 0.00 -0.04 1.64 1.49 3ddkA1 LEU 309 HG -0.01 0.26 -0.13 -0.04 1.64 1.72 3ddkA1 LEU 309 HD13 -0.05 0.03 -0.14 -0.04 0.93 0.74 3ddkA1 LEU 309 HD23 0.16 -0.03 -0.22 -0.04 0.89 0.76 3ddkA1 MET 310 H -0.13 0.62 -0.24 -0.55 8.47 8.18 3ddkA1 MET 310 HA -0.06 -0.04 0.38 -0.75 4.52 4.05 3ddkA1 MET 310 HB2 -0.30 0.14 0.12 -0.04 2.15 2.07 3ddkA1 MET 310 HB3 -0.35 -0.06 -0.03 -0.04 2.03 1.54 3ddkA1 MET 310 HG2 -0.24 -0.08 -0.01 -0.04 2.63 2.26 3ddkA1 MET 310 HG3 -0.59 0.05 -0.13 -0.04 2.56 1.85 3ddkA1 MET 310 HE3 -0.27 -0.03 -0.09 -0.04 2.10 1.67 3ddkA1 LEU 311 H -0.08 0.56 -0.19 -0.55 8.37 8.12 3ddkA1 LEU 311 HA -0.02 0.06 0.33 -0.75 4.35 3.97 3ddkA1 LEU 311 HB2 0.09 0.10 0.12 -0.04 1.64 1.90 3ddkA1 LEU 311 HB3 0.19 -0.09 -0.00 -0.04 1.64 1.70 3ddkA1 LEU 311 HG -0.05 0.10 0.03 -0.04 1.64 1.69 3ddkA1 LEU 311 HD13 0.07 -0.02 -0.09 -0.04 0.93 0.86 3ddkA1 LEU 311 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 3ddkA1 LYS 312 H -0.22 0.39 -0.31 -0.55 8.42 7.73 3ddkA1 LYS 312 HA -1.00 0.02 0.46 -0.75 4.32 3.04 3ddkA1 LYS 312 HB2 -0.74 -0.04 0.06 -0.04 1.87 1.11 3ddkA1 LYS 312 HB3 -0.25 0.06 0.09 -0.04 1.79 1.65 3ddkA1 LYS 312 HG2 -0.27 0.02 -0.16 -0.04 1.46 1.01 3ddkA1 LYS 312 HG3 -0.73 -0.05 0.04 -0.04 1.46 0.68 3ddkA1 LYS 312 HD2 -0.03 -0.09 -0.03 -0.04 1.69 1.51 3ddkA1 LYS 312 HD3 0.02 0.05 -0.04 -0.04 1.68 1.67 3ddkA1 LYS 312 HE2 0.02 -0.05 0.00 -0.04 2.99 2.91 3ddkA1 LYS 312 HE3 -0.09 0.01 -0.01 -0.04 2.99 2.86 3ddkA1 VAL 313 H -0.15 0.48 -0.13 -0.55 8.24 7.89 3ddkA1 VAL 313 HA -0.22 0.08 0.60 -0.75 4.13 3.84 3ddkA1 VAL 313 HB -0.08 0.04 0.07 -0.04 2.12 2.11 3ddkA1 VAL 313 HG13 -0.53 -0.04 -0.13 -0.04 0.97 0.24 3ddkA1 VAL 313 HG23 -0.13 0.00 -0.10 -0.04 0.95 0.68 3ddkA1 TYR 314 H 0.03 0.57 -0.06 -0.55 8.29 8.29 3ddkA1 TYR 314 HA -0.10 0.17 0.84 -0.75 4.56 4.71 3ddkA1 TYR 314 HB2 -0.19 0.12 0.18 -0.04 3.06 3.14 3ddkA1 TYR 314 HB3 -0.15 -0.04 -0.00 -0.04 2.98 2.75 3ddkA1 TYR 314 HD2 -0.14 0.05 -0.02 -0.04 7.15 7.00 3ddkA1 TYR 314 HE2 -0.10 -0.01 -0.03 -0.04 6.85 6.67 3ddkA1 LYS 315 H -0.06 0.25 -0.21 -0.55 8.42 7.84 3ddkA1 LYS 315 HA 0.03 0.06 0.50 -0.75 4.32 4.16 3ddkA1 LYS 315 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 3ddkA1 LYS 315 HB3 0.03 -0.06 0.06 -0.04 1.79 1.79 3ddkA1 LYS 315 HG2 0.08 0.13 0.05 -0.04 1.46 1.67 3ddkA1 LYS 315 HG3 -0.04 0.09 -0.08 -0.04 1.46 1.39 3ddkA1 LYS 315 HD2 0.00 -0.04 0.04 -0.04 1.69 1.65 3ddkA1 LYS 315 HD3 0.07 -0.07 0.03 -0.04 1.68 1.66 3ddkA1 LYS 315 HE2 0.16 -0.03 0.06 -0.04 2.99 3.14 3ddkA1 LYS 315 HE3 -0.02 0.18 0.08 -0.04 2.99 3.18 3ddkA1 GLY 316 H 0.01 0.12 0.26 -0.55 8.43 8.28 3ddkA1 GLY 316 HA2 -0.00 -0.03 0.31 -0.51 4.01 3.78 3ddkA1 GLY 316 HA3 -0.02 0.18 0.83 -0.51 4.01 4.49 3ddkA1 ILE 317 H -0.01 0.26 0.13 -0.55 8.25 8.08 3ddkA1 ILE 317 HA -0.03 0.06 0.47 -0.75 4.18 3.93 3ddkA1 ILE 317 HB -0.08 0.32 0.09 -0.04 1.89 2.18 3ddkA1 ILE 317 HG12 -0.46 -0.03 -0.14 -0.04 1.49 0.82 3ddkA1 ILE 317 HG13 -0.25 -0.12 -0.09 -0.04 1.21 0.70 3ddkA1 ILE 317 HG23 -0.10 -0.07 -0.22 -0.04 0.93 0.50 3ddkA1 ILE 317 HD13 -0.86 0.01 -0.03 -0.04 0.88 -0.05 3ddkA1 ASP 318 H 0.27 0.20 0.06 -0.55 8.40 8.39 3ddkA1 ASP 318 HA 0.06 0.18 0.90 -0.75 4.63 5.02 3ddkA1 ASP 318 HB2 0.11 0.11 -0.01 -0.04 2.71 2.88 3ddkA1 ASP 318 HB3 0.25 0.01 0.20 -0.04 2.70 3.12 3ddkA1 LEU 319 H -0.05 0.26 0.00 -0.55 8.37 8.03 3ddkA1 LEU 319 HA 0.08 0.08 0.38 -0.75 4.35 4.14 3ddkA1 LEU 319 HB2 -0.72 0.01 0.05 -0.04 1.64 0.93 3ddkA1 LEU 319 HB3 -0.58 0.09 0.07 -0.04 1.64 1.17 3ddkA1 LEU 319 HG -0.16 -0.00 -0.03 -0.04 1.64 1.41 3ddkA1 LEU 319 HD13 -0.13 0.02 -0.03 -0.04 0.93 0.74 3ddkA1 LEU 319 HD23 -0.27 0.00 -0.07 -0.04 0.89 0.51 3ddkA1 ASP 320 H 0.08 0.01 -0.36 -0.55 8.40 7.59 3ddkA1 ASP 320 HA 0.32 0.15 0.43 -0.75 4.63 4.77 3ddkA1 ASP 320 HB2 0.13 -0.08 0.04 -0.04 2.71 2.76 3ddkA1 ASP 320 HB3 0.13 0.05 0.01 -0.04 2.70 2.86 3ddkA1 GLN 321 H 0.23 0.36 -0.34 -0.55 8.47 8.17 3ddkA1 GLN 321 HA 0.09 0.20 0.80 -0.75 4.36 4.70 3ddkA1 GLN 321 HB2 0.12 0.04 0.11 -0.04 2.15 2.39 3ddkA1 GLN 321 HB3 -0.05 -0.05 0.19 -0.04 2.02 2.07 3ddkA1 GLN 321 HG2 0.06 0.07 -0.07 -0.04 2.40 2.42 3ddkA1 GLN 321 HG3 0.13 -0.10 -0.10 -0.04 2.39 2.28 3ddkA1 GLN 321 HE21 0.34 -0.01 0.01 -0.04 6.97 7.27 3ddkA1 GLN 321 HE22 0.19 -0.04 0.01 -0.04 7.69 7.81 3ddkA1 PHE 322 H 0.36 0.36 -0.31 -0.55 8.34 8.20 3ddkA1 PHE 322 HA 0.28 0.17 0.86 -0.75 4.62 5.17 3ddkA1 PHE 322 HB2 0.17 -0.13 0.07 -0.04 3.15 3.22 3ddkA1 PHE 322 HB3 0.11 0.17 0.19 -0.04 3.06 3.49 3ddkA1 PHE 322 HD2 0.12 0.03 -0.07 -0.04 7.28 7.31 3ddkA1 PHE 322 HE2 0.01 -0.04 -0.16 -0.04 7.38 7.16 3ddkA1 PHE 322 HZ 0.01 -0.07 -0.17 -0.04 7.32 7.04 3ddkA1 ARG 323 H -0.63 0.52 0.37 -0.55 8.46 8.16 3ddkA1 ARG 323 HA -0.24 0.21 0.89 -0.75 4.34 4.45 3ddkA1 ARG 323 HB2 -0.19 -0.12 0.11 -0.04 1.90 1.65 3ddkA1 ARG 323 HB3 -0.16 -0.00 -0.02 -0.04 1.80 1.58 3ddkA1 ARG 323 HG2 -0.04 0.01 -0.59 -0.04 1.67 1.00 3ddkA1 ARG 323 HG3 -0.07 0.02 -0.01 -0.04 1.67 1.57 3ddkA1 ARG 323 HD2 -0.05 -0.07 0.04 -0.04 3.22 3.10 3ddkA1 ARG 323 HD3 -0.02 0.14 0.10 -0.04 3.22 3.40 3ddkA1 MET 324 H -0.22 0.35 0.21 -0.55 8.47 8.26 3ddkA1 MET 324 HA -0.29 0.17 0.73 -0.75 4.52 4.38 3ddkA1 MET 324 HB2 -0.12 -0.03 0.01 -0.04 2.15 1.97 3ddkA1 MET 324 HB3 -0.55 -0.02 -0.28 -0.04 2.03 1.13 3ddkA1 MET 324 HG2 0.00 0.02 -0.06 -0.04 2.63 2.55 3ddkA1 MET 324 HG3 -0.03 0.06 -0.34 -0.04 2.56 2.21 3ddkA1 MET 324 HE3 0.03 -0.01 -0.33 -0.04 2.10 1.74 3ddkA1 ILE 325 H -0.17 0.62 0.28 -0.55 8.25 8.43 3ddkA1 ILE 325 HA 0.04 0.17 0.60 -0.75 4.18 4.24 3ddkA1 ILE 325 HB -0.23 -0.02 -0.03 -0.04 1.89 1.56 3ddkA1 ILE 325 HG12 0.06 0.10 -0.50 -0.04 1.49 1.11 3ddkA1 ILE 325 HG13 -0.10 -0.08 -0.67 -0.04 1.21 0.33 3ddkA1 ILE 325 HG23 0.34 -0.01 -0.41 -0.04 0.93 0.80 3ddkA1 ILE 325 HD13 -0.05 -0.01 -0.22 -0.04 0.88 0.57 3ddkA1 ALA 326 H 0.12 0.71 0.14 -0.55 8.40 8.82 3ddkA1 ALA 326 HA 0.23 0.35 1.09 -0.75 4.34 5.26 3ddkA1 ALA 326 HB3 0.05 0.04 -0.02 -0.04 1.41 1.43 3ddkA1 TYR 327 H 0.26 0.66 0.00 -0.55 8.29 8.66 3ddkA1 TYR 327 HA 0.04 0.03 0.77 -0.75 4.56 4.64 3ddkA1 TYR 327 HB2 -0.08 0.06 -0.10 -0.04 3.06 2.90 3ddkA1 TYR 327 HB3 -0.16 -0.06 0.20 -0.04 2.98 2.92 3ddkA1 TYR 327 HD2 -0.07 0.03 -0.30 -0.04 7.15 6.77 3ddkA1 TYR 327 HE2 -0.06 0.01 -0.01 -0.04 6.85 6.75 3ddkA1 GLY 328 H -0.04 0.23 -0.04 -0.55 8.43 8.04 3ddkA1 GLY 328 HA2 -0.03 0.05 0.25 -0.51 4.01 3.76 3ddkA1 GLY 328 HA3 0.03 -0.01 0.54 -0.51 4.01 4.06 3ddkA1 ASP 329 H -0.16 0.10 0.24 -0.55 8.40 8.02 3ddkA1 ASP 329 HA -1.00 0.22 0.57 -0.75 4.63 3.67 3ddkA1 ASP 329 HB2 -0.43 0.01 0.11 -0.04 2.71 2.35 3ddkA1 ASP 329 HB3 -0.64 -0.07 0.07 -0.04 2.70 2.03 3ddkA1 ASP 330 H -0.01 0.33 -0.08 -0.55 8.40 8.09 3ddkA1 ASP 330 HA 0.05 0.09 0.63 -0.75 4.63 4.65 3ddkA1 ASP 330 HB2 -0.02 -0.01 0.20 -0.04 2.71 2.84 3ddkA1 ASP 330 HB3 0.08 -0.04 0.13 -0.04 2.70 2.83 3ddkA1 VAL 331 H -0.04 0.25 0.31 -0.55 8.24 8.21 3ddkA1 VAL 331 HA 0.03 0.34 1.14 -0.75 4.13 4.89 3ddkA1 VAL 331 HB -0.53 -0.07 0.03 -0.04 2.12 1.52 3ddkA1 VAL 331 HG13 -0.14 0.01 -0.21 -0.04 0.97 0.59 3ddkA1 VAL 331 HG23 0.03 0.04 -0.30 -0.04 0.95 0.68 3ddkA1 ILE 332 H -0.26 0.57 0.27 -0.55 8.25 8.28 3ddkA1 ILE 332 HA -0.32 0.18 0.85 -0.75 4.18 4.14 3ddkA1 ILE 332 HB -0.54 -0.00 -0.08 -0.04 1.89 1.23 3ddkA1 ILE 332 HG12 -0.47 0.07 -0.16 -0.04 1.49 0.89 3ddkA1 ILE 332 HG13 -0.47 -0.01 0.04 -0.04 1.21 0.74 3ddkA1 ILE 332 HG23 -0.95 0.01 -0.05 -0.04 0.93 -0.10 3ddkA1 ILE 332 HD13 -0.64 -0.01 -0.18 -0.04 0.88 0.02 3ddkA1 ALA 333 H -0.25 0.63 0.39 -0.55 8.40 8.62 3ddkA1 ALA 333 HA -0.27 0.13 0.74 -0.75 4.34 4.18 3ddkA1 ALA 333 HB3 -0.20 0.01 0.07 -0.04 1.41 1.25 3ddkA1 SER 334 H -0.29 0.68 0.39 -0.55 8.46 8.70 3ddkA1 SER 334 HA -0.01 0.31 0.66 -0.75 4.49 4.70 3ddkA1 SER 334 HB2 -0.04 -0.07 -0.40 -0.04 3.95 3.40 3ddkA1 SER 334 HB3 -0.12 0.08 -0.48 -0.04 3.93 3.38 3ddkA1 TYR 335 H 0.15 0.63 0.24 -0.55 8.29 8.75 3ddkA1 TYR 335 HA 0.13 0.30 0.73 -0.75 4.56 4.97 3ddkA1 TYR 335 HB2 0.26 -0.03 -0.18 -0.04 3.06 3.06 3ddkA1 TYR 335 HB3 0.13 0.15 0.02 -0.04 2.98 3.23 3ddkA1 TYR 335 HD2 0.26 0.15 -0.07 -0.04 7.15 7.44 3ddkA1 TYR 335 HE2 0.18 0.11 -0.05 -0.04 6.85 7.05 3ddkA1 PRO 336 HA -0.30 0.01 0.51 -0.51 4.44 4.14 3ddkA1 PRO 336 HB2 -1.50 -0.00 0.05 -0.04 2.28 0.78 3ddkA1 PRO 336 HB3 -0.77 0.03 0.12 -0.04 2.02 1.36 3ddkA1 PRO 336 HG2 -0.35 0.01 0.12 -0.04 2.03 1.77 3ddkA1 PRO 336 HG3 -0.30 0.07 0.10 -0.04 2.03 1.86 3ddkA1 PRO 336 HD2 -1.33 0.02 0.19 -0.04 3.68 2.52 3ddkA1 PRO 336 HD3 -0.34 0.50 0.26 -0.04 3.65 4.02 3ddkA1 TRP 337 H 0.12 0.07 -0.26 -0.55 7.97 7.35 3ddkA1 TRP 337 HA 0.04 0.22 0.96 -0.75 4.62 5.08 3ddkA1 TRP 337 HB2 0.21 -0.05 0.00 -0.04 3.23 3.35 3ddkA1 TRP 337 HB3 0.04 0.09 0.06 -0.04 3.23 3.38 3ddkA1 TRP 337 HD1 0.01 0.00 0.03 -0.04 7.22 7.23 3ddkA1 TRP 337 HE1 0.01 -0.02 -0.01 -0.04 10.20 10.13 3ddkA1 TRP 337 HE3 -0.54 -0.03 0.01 -0.04 7.59 6.99 3ddkA1 TRP 337 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.37 3ddkA1 TRP 337 HZ3 -0.21 -0.00 0.03 -0.04 7.13 6.91 3ddkA1 TRP 337 HH2 -0.04 -0.00 0.00 -0.04 7.19 7.11 3ddkA1 PRO 338 HA -0.11 0.08 0.46 -0.51 4.44 4.36 3ddkA1 PRO 338 HB2 -0.01 -0.02 0.02 -0.04 2.28 2.22 3ddkA1 PRO 338 HB3 -0.11 0.01 0.08 -0.04 2.02 1.96 3ddkA1 PRO 338 HG2 -0.11 0.01 0.08 -0.04 2.03 1.97 3ddkA1 PRO 338 HG3 -0.65 0.07 0.08 -0.04 2.03 1.48 3ddkA1 PRO 338 HD2 0.17 0.07 0.20 -0.04 3.68 4.08 3ddkA1 PRO 338 HD3 -0.03 0.18 0.25 -0.04 3.65 4.00 3ddkA1 ILE 339 H -0.00 0.26 0.20 -0.55 8.25 8.16 3ddkA1 ILE 339 HA -0.16 0.17 0.79 -0.75 4.18 4.23 3ddkA1 ILE 339 HB -0.03 0.02 -0.00 -0.04 1.89 1.84 3ddkA1 ILE 339 HG12 0.02 0.22 -0.46 -0.04 1.49 1.22 3ddkA1 ILE 339 HG13 -0.23 -0.02 -0.14 -0.04 1.21 0.79 3ddkA1 ILE 339 HG23 -0.18 -0.04 -0.28 -0.04 0.93 0.40 3ddkA1 ILE 339 HD13 -0.92 0.02 -0.03 -0.04 0.88 -0.10 3ddkA1 ASP 340 H 0.21 0.22 0.05 -0.55 8.40 8.34 3ddkA1 ASP 340 HA 0.01 0.19 0.78 -0.75 4.63 4.85 3ddkA1 ASP 340 HB2 0.06 0.11 0.07 -0.04 2.71 2.92 3ddkA1 ASP 340 HB3 0.04 -0.00 0.22 -0.04 2.70 2.92 3ddkA1 ALA 341 H -0.04 0.41 0.18 -0.55 8.40 8.40 3ddkA1 ALA 341 HA -0.20 0.06 0.30 -0.75 4.34 3.76 3ddkA1 ALA 341 HB3 -0.02 0.04 0.06 -0.04 1.41 1.46 3ddkA1 SER 342 H -0.38 0.11 -0.27 -0.55 8.46 7.37 3ddkA1 SER 342 HA -1.49 0.12 0.40 -0.75 4.49 2.77 3ddkA1 SER 342 HB2 -0.07 0.07 0.05 -0.04 3.95 3.96 3ddkA1 SER 342 HB3 -0.05 -0.03 0.09 -0.04 3.93 3.90 3ddkA1 LEU 343 H -0.20 0.23 -0.24 -0.55 8.37 7.62 3ddkA1 LEU 343 HA -0.15 0.08 0.43 -0.75 4.35 3.95 3ddkA1 LEU 343 HB2 -0.09 0.15 0.15 -0.04 1.64 1.82 3ddkA1 LEU 343 HB3 -0.17 0.04 -0.00 -0.04 1.64 1.47 3ddkA1 LEU 343 HG -0.09 -0.11 0.05 -0.04 1.64 1.45 3ddkA1 LEU 343 HD13 -0.15 0.01 0.03 -0.04 0.93 0.77 3ddkA1 LEU 343 HD23 -0.11 0.01 -0.00 -0.04 0.89 0.75 3ddkA1 LEU 344 H -0.20 0.30 -0.16 -0.55 8.37 7.77 3ddkA1 LEU 344 HA -0.13 0.07 0.33 -0.75 4.35 3.87 3ddkA1 LEU 344 HB2 -0.34 0.11 0.04 -0.04 1.64 1.41 3ddkA1 LEU 344 HB3 -0.23 -0.01 -0.08 -0.04 1.64 1.28 3ddkA1 LEU 344 HG -0.04 0.06 -0.09 -0.04 1.64 1.52 3ddkA1 LEU 344 HD13 -0.06 -0.00 -0.15 -0.04 0.93 0.68 3ddkA1 LEU 344 HD23 -0.02 -0.01 -0.23 -0.04 0.89 0.60 3ddkA1 ALA 345 H -0.44 0.51 -0.29 -0.55 8.40 7.64 3ddkA1 ALA 345 HA -0.27 -0.01 0.34 -0.75 4.34 3.64 3ddkA1 ALA 345 HB3 -0.30 0.06 0.04 -0.04 1.41 1.16 3ddkA1 GLU 346 H -0.16 0.46 -0.19 -0.55 8.60 8.16 3ddkA1 GLU 346 HA -0.04 0.05 0.51 -0.75 4.29 4.06 3ddkA1 GLU 346 HB2 -0.06 -0.00 0.13 -0.04 2.09 2.11 3ddkA1 GLU 346 HB3 -0.09 0.12 0.17 -0.04 1.99 2.15 3ddkA1 GLU 346 HG2 -0.06 -0.02 -0.01 -0.04 2.34 2.21 3ddkA1 GLU 346 HG3 -0.05 0.00 -0.19 -0.04 2.34 2.06 3ddkA1 ALA 347 H -0.09 0.50 -0.14 -0.55 8.40 8.12 3ddkA1 ALA 347 HA -0.04 0.02 0.41 -0.75 4.34 3.97 3ddkA1 ALA 347 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 3ddkA1 GLY 348 H -0.02 0.44 -0.35 -0.55 8.43 7.95 3ddkA1 GLY 348 HA2 0.27 -0.00 0.40 -0.51 4.01 4.17 3ddkA1 GLY 348 HA3 0.07 0.04 0.24 -0.51 4.01 3.85 3ddkA1 LYS 349 H 0.02 0.46 -0.07 -0.55 8.42 8.28 3ddkA1 LYS 349 HA 0.07 0.21 0.49 -0.75 4.32 4.34 3ddkA1 LYS 349 HB2 0.02 0.01 0.22 -0.04 1.87 2.09 3ddkA1 LYS 349 HB3 0.00 0.16 0.20 -0.04 1.79 2.11 3ddkA1 LYS 349 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.29 3ddkA1 LYS 349 HG3 0.03 0.00 0.09 -0.04 1.46 1.54 3ddkA1 LYS 349 HD2 0.02 -0.01 0.04 -0.04 1.69 1.71 3ddkA1 LYS 349 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 3ddkA1 LYS 349 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 3ddkA1 LYS 349 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 3ddkA1 GLY 350 H -0.00 0.31 -0.58 -0.55 8.43 7.62 3ddkA1 GLY 350 HA2 -0.07 0.03 0.44 -0.51 4.01 3.91 3ddkA1 GLY 350 HA3 -0.16 0.02 0.29 -0.51 4.01 3.64 3ddkA1 TYR 351 H 0.19 0.60 -0.35 -0.55 8.29 8.17 3ddkA1 TYR 351 HA 0.09 0.12 0.83 -0.75 4.56 4.84 3ddkA1 TYR 351 HB2 0.34 0.08 0.13 -0.04 3.06 3.56 3ddkA1 TYR 351 HB3 0.60 -0.10 0.17 -0.04 2.98 3.61 3ddkA1 TYR 351 HD2 0.01 0.08 -0.02 -0.04 7.15 7.18 3ddkA1 TYR 351 HE2 -0.04 -0.05 -0.06 -0.04 6.85 6.66 3ddkA1 GLY 352 H 0.13 0.39 -0.37 -0.55 8.43 8.04 3ddkA1 GLY 352 HA2 0.11 0.05 0.25 -0.51 4.01 3.91 3ddkA1 GLY 352 HA3 0.17 0.04 0.46 -0.51 4.01 4.17 3ddkA1 LEU 353 H 0.18 0.36 -0.14 -0.55 8.37 8.23 3ddkA1 LEU 353 HA 0.15 0.24 0.89 -0.75 4.35 4.87 3ddkA1 LEU 353 HB2 0.20 -0.08 -0.16 -0.04 1.64 1.56 3ddkA1 LEU 353 HB3 0.30 -0.08 -0.15 -0.04 1.64 1.67 3ddkA1 LEU 353 HG 0.30 0.15 -0.47 -0.04 1.64 1.58 3ddkA1 LEU 353 HD13 -0.04 -0.04 -0.10 -0.04 0.93 0.71 3ddkA1 LEU 353 HD23 -0.12 0.02 -0.14 -0.04 0.89 0.61 3ddkA1 ILE 354 H 0.21 0.21 0.04 -0.55 8.25 8.15 3ddkA1 ILE 354 HA 0.09 0.21 0.94 -0.75 4.18 4.66 3ddkA1 ILE 354 HB 0.12 -0.05 0.26 -0.04 1.89 2.18 3ddkA1 ILE 354 HG12 0.10 0.07 -0.10 -0.04 1.49 1.52 3ddkA1 ILE 354 HG13 0.07 0.02 -0.04 -0.04 1.21 1.22 3ddkA1 ILE 354 HG23 0.07 -0.00 -0.08 -0.04 0.93 0.87 3ddkA1 ILE 354 HD13 0.07 0.05 -0.36 -0.04 0.88 0.61 3ddkA1 MET 355 H 0.04 0.27 0.05 -0.55 8.47 8.27 3ddkA1 MET 355 HA -0.08 0.32 0.97 -0.75 4.52 4.98 3ddkA1 MET 355 HB2 -0.16 -0.05 0.08 -0.04 2.15 1.98 3ddkA1 MET 355 HB3 -0.37 0.01 -0.01 -0.04 2.03 1.61 3ddkA1 MET 355 HG2 -0.66 0.04 -0.16 -0.04 2.63 1.82 3ddkA1 MET 355 HG3 -0.03 -0.09 -0.32 -0.04 2.56 2.07 3ddkA1 MET 355 HE3 -1.15 -0.01 -0.22 -0.04 2.10 0.68 3ddkA1 THR 356 H 0.07 0.58 0.21 -0.55 8.28 8.60 3ddkA1 THR 356 HA 0.04 0.20 0.77 -0.75 4.39 4.65 3ddkA1 THR 356 HB -0.07 0.09 -0.00 -0.04 4.32 4.29 3ddkA1 THR 356 HG23 0.02 -0.00 -0.34 -0.04 1.22 0.86 3ddkA1 PRO 357 HA -0.29 0.01 0.37 -0.51 4.44 4.01 3ddkA1 PRO 357 HB2 -0.23 0.00 -0.19 -0.04 2.28 1.83 3ddkA1 PRO 357 HB3 -0.34 0.22 -0.27 -0.04 2.02 1.58 3ddkA1 PRO 357 HG2 -0.44 0.28 -0.37 -0.04 2.03 1.45 3ddkA1 PRO 357 HG3 -1.49 -0.11 -0.26 -0.04 2.03 0.13 3ddkA1 PRO 357 HD2 -0.26 0.16 0.05 -0.04 3.68 3.59 3ddkA1 PRO 357 HD3 -0.51 0.14 0.12 -0.04 3.65 3.36 3ddkA1 ALA 358 H 0.03 0.22 0.19 -0.55 8.40 8.29 3ddkA1 ALA 358 HA 0.01 -0.06 0.32 -0.75 4.34 3.86 3ddkA1 ALA 358 HB3 -0.01 0.05 -0.09 -0.04 1.41 1.32 3ddkA1 ASP 359 H -0.01 0.07 0.12 -0.55 8.40 8.03 3ddkA1 ASP 359 HA -0.01 -0.03 0.31 -0.75 4.63 4.14 3ddkA1 ASP 359 HB2 -0.00 0.18 -0.17 -0.04 2.71 2.67 3ddkA1 ASP 359 HB3 0.01 0.00 0.13 -0.04 2.70 2.81 3ddkA1 LYS 360 H -0.02 0.07 -0.09 -0.55 8.42 7.83 3ddkA1 LYS 360 HA -0.04 0.06 0.20 -0.75 4.32 3.79 3ddkA1 LYS 360 HB2 -0.02 0.01 0.11 -0.04 1.87 1.93 3ddkA1 LYS 360 HB3 -0.01 -0.08 -0.01 -0.04 1.79 1.65 3ddkA1 LYS 360 HG2 -0.00 -0.07 -0.56 -0.04 1.46 0.79 3ddkA1 LYS 360 HG3 -0.01 0.10 0.00 -0.04 1.46 1.52 3ddkA1 LYS 360 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 3ddkA1 LYS 360 HD3 0.00 -0.06 -0.06 -0.04 1.68 1.51 3ddkA1 LYS 360 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 3ddkA1 LYS 360 HE3 0.01 0.04 -0.03 -0.04 2.99 2.96 3ddkA1 GLY 361 H -0.07 0.13 -0.69 -0.55 8.43 7.26 3ddkA1 GLY 361 HA2 -0.03 0.08 0.48 -0.51 4.01 4.03 3ddkA1 GLY 361 HA3 -0.06 0.02 0.21 -0.51 4.01 3.67 3ddkA1 GLU 362 H -0.04 0.08 0.16 -0.55 8.60 8.25 3ddkA1 GLU 362 HA -0.05 0.13 0.45 -0.75 4.29 4.06 3ddkA1 GLU 362 HB2 -0.03 -0.09 0.16 -0.04 2.09 2.09 3ddkA1 GLU 362 HB3 -0.03 0.01 0.03 -0.04 1.99 1.96 3ddkA1 GLU 362 HG2 -0.02 0.05 0.05 -0.04 2.34 2.38 3ddkA1 GLU 362 HG3 -0.02 -0.00 0.11 -0.04 2.34 2.39 3ddkA1 CYS 363 H -0.07 0.07 0.04 -0.55 8.50 8.00 3ddkA1 CYS 363 HA -0.16 0.28 0.81 -0.75 4.58 4.76 3ddkA1 CYS 363 HB2 0.00 -0.04 -0.06 -0.04 2.97 2.83 3ddkA1 CYS 363 HB3 0.03 -0.03 0.06 -0.04 2.97 2.99 3ddkA1 PHE 364 H 0.13 0.17 0.05 -0.55 8.34 8.14 3ddkA1 PHE 364 HA 0.01 0.11 0.55 -0.75 4.62 4.54 3ddkA1 PHE 364 HB2 -0.00 -0.05 0.18 -0.04 3.15 3.23 3ddkA1 PHE 364 HB3 0.01 -0.01 0.20 -0.04 3.06 3.22 3ddkA1 PHE 364 HD2 0.00 0.03 -0.02 -0.04 7.28 7.25 3ddkA1 PHE 364 HE2 -0.05 0.07 -0.23 -0.04 7.38 7.12 3ddkA1 PHE 364 HZ -0.07 0.19 -0.20 -0.04 7.32 7.19 3ddkA1 ASN 365 H 0.01 0.57 -0.68 -0.55 8.53 7.88 3ddkA1 ASN 365 HA 0.05 0.00 0.25 -0.75 4.76 4.31 3ddkA1 ASN 365 HB2 0.01 0.09 -0.04 -0.04 2.88 2.90 3ddkA1 ASN 365 HB3 0.02 -0.04 0.11 -0.04 2.79 2.84 3ddkA1 ASN 365 HD21 -0.02 -0.19 0.10 -0.04 7.03 6.88 3ddkA1 ASN 365 HD22 -0.01 0.11 0.07 -0.04 7.74 7.87 3ddkA1 GLU 366 H 0.03 0.05 0.13 -0.55 8.60 8.26 3ddkA1 GLU 366 HA 0.02 0.07 0.48 -0.75 4.29 4.11 3ddkA1 GLU 366 HB2 0.02 -0.01 0.14 -0.04 2.09 2.20 3ddkA1 GLU 366 HB3 0.02 -0.05 0.14 -0.04 1.99 2.05 3ddkA1 GLU 366 HG2 0.03 -0.04 -0.03 -0.04 2.34 2.26 3ddkA1 GLU 366 HG3 0.01 0.04 -0.36 -0.04 2.34 1.98 3ddkA1 VAL 367 H -0.01 0.20 0.26 -0.55 8.24 8.14 3ddkA1 VAL 367 HA -0.05 0.07 0.65 -0.75 4.13 4.05 3ddkA1 VAL 367 HB -0.11 0.11 0.05 -0.04 2.12 2.13 3ddkA1 VAL 367 HG13 -0.22 -0.01 -0.16 -0.04 0.97 0.54 3ddkA1 VAL 367 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 3ddkA1 THR 368 H -0.08 0.12 0.18 -0.55 8.28 7.95 3ddkA1 THR 368 HA -0.16 0.32 0.95 -0.75 4.39 4.74 3ddkA1 THR 368 HB 0.03 0.01 0.17 -0.04 4.32 4.49 3ddkA1 THR 368 HG23 0.01 0.07 -0.23 -0.04 1.22 1.02 3ddkA1 TRP 369 H 0.06 0.24 0.17 -0.55 7.97 7.89 3ddkA1 TRP 369 HA -0.14 0.14 0.49 -0.75 4.62 4.35 3ddkA1 TRP 369 HB2 -0.05 -0.04 0.12 -0.04 3.23 3.22 3ddkA1 TRP 369 HB3 -0.05 0.07 0.09 -0.04 3.23 3.30 3ddkA1 TRP 369 HD1 -0.10 -0.04 0.05 -0.04 7.22 7.09 3ddkA1 TRP 369 HE1 -0.17 0.21 0.00 -0.04 10.20 10.20 3ddkA1 TRP 369 HE3 -0.53 -0.02 0.01 -0.04 7.59 7.01 3ddkA1 TRP 369 HZ2 -0.26 0.34 -0.03 -0.04 7.44 7.45 3ddkA1 TRP 369 HZ3 -1.77 -0.02 -0.14 -0.04 7.13 5.15 3ddkA1 TRP 369 HH2 -0.51 -0.02 -0.30 -0.04 7.19 6.32 3ddkA1 THR 370 H 0.12 -0.13 -0.41 -0.55 8.28 7.31 3ddkA1 THR 370 HA 0.20 0.28 0.73 -0.75 4.39 4.85 3ddkA1 THR 370 HB 0.09 -0.09 0.07 -0.04 4.32 4.34 3ddkA1 THR 370 HG23 0.07 0.01 -0.08 -0.04 1.22 1.17 3ddkA1 ASN 371 H 0.08 -0.07 -0.04 -0.55 8.53 7.95 3ddkA1 ASN 371 HA 0.30 0.27 0.90 -0.75 4.76 5.48 3ddkA1 ASN 371 HB2 0.11 0.03 0.10 -0.04 2.88 3.07 3ddkA1 ASN 371 HB3 0.09 -0.03 0.00 -0.04 2.79 2.81 3ddkA1 ASN 371 HD21 0.00 0.35 0.15 -0.04 7.03 7.49 3ddkA1 ASN 371 HD22 0.03 -0.03 0.03 -0.04 7.74 7.73 3ddkA1 VAL 372 H 0.02 0.33 -0.05 -0.55 8.24 7.99 3ddkA1 VAL 372 HA -0.07 -0.01 0.46 -0.75 4.13 3.77 3ddkA1 VAL 372 HB -0.32 0.05 0.05 -0.04 2.12 1.86 3ddkA1 VAL 372 HG13 -0.36 -0.00 -0.16 -0.04 0.97 0.41 3ddkA1 VAL 372 HG23 -0.28 0.02 -0.04 -0.04 0.95 0.61 3ddkA1 THR 373 H -0.04 0.13 0.18 -0.55 8.28 8.01 3ddkA1 THR 373 HA 0.08 0.48 0.84 -0.75 4.39 5.04 3ddkA1 THR 373 HB -0.17 -0.11 -0.27 -0.04 4.32 3.74 3ddkA1 THR 373 HG23 -0.90 0.04 -0.35 -0.04 1.22 -0.02 3ddkA1 PHE 374 H 0.31 0.67 0.11 -0.55 8.34 8.88 3ddkA1 PHE 374 HA 0.07 0.03 0.53 -0.75 4.62 4.49 3ddkA1 PHE 374 HB2 0.16 0.11 -0.31 -0.04 3.15 3.07 3ddkA1 PHE 374 HB3 0.15 0.05 -0.09 -0.04 3.06 3.12 3ddkA1 PHE 374 HD2 -0.10 0.01 -0.13 -0.04 7.28 7.01 3ddkA1 PHE 374 HE2 0.19 0.05 -0.30 -0.04 7.38 7.28 3ddkA1 PHE 374 HZ 0.18 -0.05 -0.46 -0.04 7.32 6.94 3ddkA1 LEU 375 H -0.23 0.16 0.09 -0.55 8.37 7.84 3ddkA1 LEU 375 HA -0.27 0.02 0.32 -0.75 4.35 3.66 3ddkA1 LEU 375 HB2 -0.02 0.20 0.02 -0.04 1.64 1.79 3ddkA1 LEU 375 HB3 -0.27 0.01 0.16 -0.04 1.64 1.49 3ddkA1 LEU 375 HG -0.94 -0.02 -0.33 -0.04 1.64 0.31 3ddkA1 LEU 375 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.77 3ddkA1 LEU 375 HD23 -0.68 -0.02 0.02 -0.04 0.89 0.17 3ddkA1 LYS 376 H -0.04 0.00 -0.37 -0.55 8.42 7.46 3ddkA1 LYS 376 HA -0.07 -0.02 0.17 -0.75 4.32 3.65 3ddkA1 LYS 376 HB2 -0.10 0.27 -0.03 -0.04 1.87 1.97 3ddkA1 LYS 376 HB3 -0.07 -0.03 0.13 -0.04 1.79 1.79 3ddkA1 LYS 376 HG2 -0.06 -0.02 -0.03 -0.04 1.46 1.31 3ddkA1 LYS 376 HG3 -0.09 -0.08 -0.26 -0.04 1.46 0.98 3ddkA1 LYS 376 HD2 -0.08 0.05 -0.08 -0.04 1.69 1.54 3ddkA1 LYS 376 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 3ddkA1 LYS 376 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 3ddkA1 LYS 376 HE3 -0.07 -0.02 -0.05 -0.04 2.99 2.81 3ddkA1 ARG 377 H 0.06 0.52 -0.65 -0.55 8.46 7.83 3ddkA1 ARG 377 HA -0.04 0.25 0.69 -0.75 4.34 4.50 3ddkA1 ARG 377 HB2 0.02 0.06 -0.01 -0.04 1.90 1.93 3ddkA1 ARG 377 HB3 -0.32 -0.07 -0.18 -0.04 1.80 1.19 3ddkA1 ARG 377 HG2 -0.32 -0.07 -0.24 -0.04 1.67 1.00 3ddkA1 ARG 377 HG3 -0.20 0.15 -0.16 -0.04 1.67 1.41 3ddkA1 ARG 377 HD2 -0.54 0.01 -0.01 -0.04 3.22 2.65 3ddkA1 ARG 377 HD3 -1.25 -0.03 -0.07 -0.04 3.22 1.83 3ddkA1 TYR 378 H 0.22 0.58 0.29 -0.55 8.29 8.82 3ddkA1 TYR 378 HA 0.30 0.32 0.79 -0.75 4.56 5.22 3ddkA1 TYR 378 HB2 0.06 -0.06 0.08 -0.04 3.06 3.10 3ddkA1 TYR 378 HB3 0.17 0.07 0.11 -0.04 2.98 3.29 3ddkA1 TYR 378 HD2 0.07 0.18 0.00 -0.04 7.15 7.35 3ddkA1 TYR 378 HE2 0.03 -0.05 -0.01 -0.04 6.85 6.78 3ddkA1 PHE 379 H 0.65 0.34 0.16 -0.55 8.34 8.93 3ddkA1 PHE 379 HA 0.46 0.26 0.95 -0.75 4.62 5.54 3ddkA1 PHE 379 HB2 0.39 0.13 0.16 -0.04 3.15 3.78 3ddkA1 PHE 379 HB3 0.21 -0.03 -0.05 -0.04 3.06 3.15 3ddkA1 PHE 379 HD2 0.04 0.08 -0.17 -0.04 7.28 7.19 3ddkA1 PHE 379 HE2 -0.46 -0.04 -0.25 -0.04 7.38 6.59 3ddkA1 PHE 379 HZ -0.76 -0.07 -0.20 -0.04 7.32 6.25 3ddkA1 ARG 380 H 0.27 0.47 0.10 -0.55 8.46 8.76 3ddkA1 ARG 380 HA 0.17 0.11 0.82 -0.75 4.34 4.69 3ddkA1 ARG 380 HB2 0.06 -0.00 0.04 -0.04 1.90 1.95 3ddkA1 ARG 380 HB3 0.06 0.02 -0.02 -0.04 1.80 1.83 3ddkA1 ARG 380 HG2 0.15 -0.01 -0.56 -0.04 1.67 1.21 3ddkA1 ARG 380 HG3 0.01 -0.05 -0.10 -0.04 1.67 1.48 3ddkA1 ARG 380 HD2 0.04 -0.06 0.03 -0.04 3.22 3.19 3ddkA1 ARG 380 HD3 0.12 0.12 0.20 -0.04 3.22 3.62 3ddkA1 ALA 381 H 0.11 0.13 0.07 -0.55 8.40 8.15 3ddkA1 ALA 381 HA 0.10 0.13 0.55 -0.75 4.34 4.37 3ddkA1 ALA 381 HB3 0.02 0.03 0.08 -0.04 1.41 1.49 3ddkA1 ASP 382 H 0.12 0.78 0.32 -0.55 8.40 9.07 3ddkA1 ASP 382 HA 0.38 -0.00 0.42 -0.75 4.63 4.67 3ddkA1 ASP 382 HB2 0.26 0.10 0.09 -0.04 2.71 3.11 3ddkA1 ASP 382 HB3 0.12 0.17 0.06 -0.04 2.70 3.01 3ddkA1 GLU 383 H 0.18 0.08 0.15 -0.55 8.60 8.45 3ddkA1 GLU 383 HA 0.07 0.17 0.36 -0.75 4.29 4.13 3ddkA1 GLU 383 HB2 0.10 -0.08 0.08 -0.04 2.09 2.15 3ddkA1 GLU 383 HB3 0.06 0.02 0.04 -0.04 1.99 2.07 3ddkA1 GLU 383 HG2 0.06 0.09 0.03 -0.04 2.34 2.48 3ddkA1 GLU 383 HG3 0.08 -0.02 0.10 -0.04 2.34 2.47 3ddkA1 GLN 384 H 0.19 -0.04 -0.15 -0.55 8.47 7.92 3ddkA1 GLN 384 HA -0.02 0.20 0.71 -0.75 4.36 4.48 3ddkA1 GLN 384 HB2 0.33 -0.04 0.05 -0.04 2.15 2.44 3ddkA1 GLN 384 HB3 -0.12 0.04 -0.01 -0.04 2.02 1.89 3ddkA1 GLN 384 HG2 0.13 -0.09 -0.05 -0.04 2.40 2.36 3ddkA1 GLN 384 HG3 0.15 -0.00 -0.01 -0.04 2.39 2.48 3ddkA1 GLN 384 HE21 0.02 0.02 -0.06 -0.04 6.97 6.91 3ddkA1 GLN 384 HE22 0.05 -0.07 -0.18 -0.04 7.69 7.45 3ddkA1 TYR 385 H 0.24 -0.01 -0.21 -0.55 8.29 7.76 3ddkA1 TYR 385 HA -0.21 0.23 0.87 -0.75 4.56 4.70 3ddkA1 TYR 385 HB2 -0.40 -0.02 0.20 -0.04 3.06 2.80 3ddkA1 TYR 385 HB3 -1.10 0.01 0.09 -0.04 2.98 1.95 3ddkA1 TYR 385 HD2 -0.00 -0.07 -0.04 -0.04 7.15 7.00 3ddkA1 TYR 385 HE2 0.06 -0.01 -0.04 -0.04 6.85 6.81 3ddkA1 PRO 386 HA -0.03 0.18 0.34 -0.51 4.44 4.42 3ddkA1 PRO 386 HB2 0.06 -0.02 -0.01 -0.04 2.28 2.27 3ddkA1 PRO 386 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 3ddkA1 PRO 386 HG2 0.01 -0.00 0.01 -0.04 2.03 2.01 3ddkA1 PRO 386 HG3 -0.00 0.14 -0.08 -0.04 2.03 2.04 3ddkA1 PRO 386 HD2 0.04 0.04 0.12 -0.04 3.68 3.84 3ddkA1 PRO 386 HD3 -0.07 0.42 -0.44 -0.04 3.65 3.51 3ddkA1 PHE 387 H -0.19 0.05 -0.29 -0.55 8.34 7.35 3ddkA1 PHE 387 HA -0.09 0.13 0.50 -0.75 4.62 4.41 3ddkA1 PHE 387 HB2 -0.11 0.05 0.08 -0.04 3.15 3.13 3ddkA1 PHE 387 HB3 -0.07 -0.02 0.05 -0.04 3.06 2.97 3ddkA1 PHE 387 HD2 -0.13 0.01 -0.10 -0.04 7.28 7.03 3ddkA1 PHE 387 HE2 -0.10 0.02 -0.01 -0.04 7.38 7.25 3ddkA1 PHE 387 HZ 0.15 -0.01 -0.01 -0.04 7.32 7.41 3ddkA1 LEU 388 H -0.57 0.43 -0.25 -0.55 8.37 7.44 3ddkA1 LEU 388 HA -0.37 0.14 0.82 -0.75 4.35 4.19 3ddkA1 LEU 388 HB2 -0.48 0.03 0.18 -0.04 1.64 1.32 3ddkA1 LEU 388 HB3 -0.81 0.02 0.01 -0.04 1.64 0.82 3ddkA1 LEU 388 HG -1.33 -0.10 -0.07 -0.04 1.64 0.09 3ddkA1 LEU 388 HD13 -1.01 -0.01 0.02 -0.04 0.93 -0.11 3ddkA1 LEU 388 HD23 -1.46 0.05 -0.03 -0.04 0.89 -0.59 3ddkA1 VAL 389 H 0.09 0.18 0.11 -0.55 8.24 8.08 3ddkA1 VAL 389 HA 0.15 0.13 0.99 -0.75 4.13 4.65 3ddkA1 VAL 389 HB 0.26 -0.03 -0.40 -0.04 2.12 1.91 3ddkA1 VAL 389 HG13 0.32 0.01 -0.34 -0.04 0.97 0.92 3ddkA1 VAL 389 HG23 -0.01 0.04 -0.23 -0.04 0.95 0.70 3ddkA1 HIS 390 H 0.22 0.72 0.15 -0.55 8.41 8.96 3ddkA1 HIS 390 HA -0.33 0.15 0.60 -0.75 4.63 4.30 3ddkA1 HIS 390 HB2 -0.12 0.13 0.18 -0.04 3.26 3.41 3ddkA1 HIS 390 HB3 -0.41 0.03 -0.11 -0.04 3.20 2.66 3ddkA1 HIS 390 HD2 0.02 0.12 -0.17 -0.04 6.97 6.89 3ddkA1 HIS 390 HE1 -0.72 -0.07 -0.05 -0.04 7.75 6.86 3ddkA1 PRO 391 HA -0.98 0.25 0.62 -0.51 4.44 3.81 3ddkA1 PRO 391 HB2 -1.26 -0.04 -0.00 -0.04 2.28 0.94 3ddkA1 PRO 391 HB3 -1.96 0.05 0.01 -0.04 2.02 0.08 3ddkA1 PRO 391 HG2 -1.12 -0.00 0.18 -0.04 2.03 1.05 3ddkA1 PRO 391 HG3 -0.66 -0.07 -0.21 -0.04 2.03 1.05 3ddkA1 PRO 391 HD2 -1.50 0.02 0.23 -0.04 3.68 2.40 3ddkA1 PRO 391 HD3 -0.33 0.34 0.19 -0.04 3.65 3.80 3ddkA1 VAL 392 H -0.11 0.63 0.08 -0.55 8.24 8.28 3ddkA1 VAL 392 HA -0.25 0.23 0.94 -0.75 4.13 4.30 3ddkA1 VAL 392 HB 0.09 -0.11 0.03 -0.04 2.12 2.08 3ddkA1 VAL 392 HG13 -0.11 -0.01 -0.29 -0.04 0.97 0.51 3ddkA1 VAL 392 HG23 -0.08 0.08 -0.30 -0.04 0.95 0.61 3ddkA1 MET 393 H -0.21 0.31 0.06 -0.55 8.47 8.08 3ddkA1 MET 393 HA -0.08 0.19 0.56 -0.75 4.52 4.43 3ddkA1 MET 393 HB2 -0.19 0.02 0.00 -0.04 2.15 1.94 3ddkA1 MET 393 HB3 -0.17 0.02 0.03 -0.04 2.03 1.87 3ddkA1 MET 393 HG2 -0.13 -0.05 -0.11 -0.04 2.63 2.30 3ddkA1 MET 393 HG3 -0.13 0.04 -0.27 -0.04 2.56 2.16 3ddkA1 MET 393 HE3 -0.15 -0.00 -0.05 -0.04 2.10 1.86 3ddkA1 PRO 394 HA -0.07 0.07 0.43 -0.51 4.44 4.35 3ddkA1 PRO 394 HB2 -0.02 -0.20 0.13 -0.04 2.28 2.16 3ddkA1 PRO 394 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 3ddkA1 PRO 394 HG2 0.17 0.04 0.12 -0.04 2.03 2.32 3ddkA1 PRO 394 HG3 0.33 0.11 0.11 -0.04 2.03 2.54 3ddkA1 PRO 394 HD2 -0.01 0.01 0.24 -0.04 3.68 3.88 3ddkA1 PRO 394 HD3 0.08 0.42 0.45 -0.04 3.65 4.56 3ddkA1 MET 395 H -0.17 0.21 0.20 -0.55 8.47 8.17 3ddkA1 MET 395 HA -0.40 0.12 0.40 -0.75 4.52 3.88 3ddkA1 MET 395 HB2 -0.22 -0.02 0.12 -0.04 2.15 1.99 3ddkA1 MET 395 HB3 -0.58 0.02 0.02 -0.04 2.03 1.45 3ddkA1 MET 395 HG2 -0.17 0.05 0.11 -0.04 2.63 2.57 3ddkA1 MET 395 HG3 -0.13 0.00 0.04 -0.04 2.56 2.44 3ddkA1 MET 395 HE3 -0.44 -0.01 -0.00 -0.04 2.10 1.62 3ddkA1 LYS 396 H -0.15 0.07 -0.34 -0.55 8.42 7.45 3ddkA1 LYS 396 HA -0.06 0.12 0.37 -0.75 4.32 3.99 3ddkA1 LYS 396 HB2 -0.02 0.03 0.06 -0.04 1.87 1.89 3ddkA1 LYS 396 HB3 -0.03 -0.00 0.02 -0.04 1.79 1.74 3ddkA1 LYS 396 HG2 0.03 -0.03 -0.17 -0.04 1.46 1.25 3ddkA1 LYS 396 HG3 0.05 0.03 -0.00 -0.04 1.46 1.50 3ddkA1 LYS 396 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 3ddkA1 LYS 396 HD3 0.02 0.01 -0.05 -0.04 1.68 1.61 3ddkA1 LYS 396 HE2 0.04 -0.07 -0.05 -0.04 2.99 2.87 3ddkA1 LYS 396 HE3 0.04 0.02 -0.04 -0.04 2.99 2.97 3ddkA1 ASP 397 H -0.09 0.26 -0.21 -0.55 8.40 7.81 3ddkA1 ASP 397 HA -0.02 0.01 0.41 -0.75 4.63 4.28 3ddkA1 ASP 397 HB2 -0.08 0.18 0.05 -0.04 2.71 2.82 3ddkA1 ASP 397 HB3 -0.05 -0.01 -0.01 -0.04 2.70 2.59 3ddkA1 ILE 398 H -0.21 0.34 -0.28 -0.55 8.25 7.55 3ddkA1 ILE 398 HA -0.12 0.02 0.39 -0.75 4.18 3.72 3ddkA1 ILE 398 HB -0.46 0.08 0.12 -0.04 1.89 1.59 3ddkA1 ILE 398 HG12 -0.19 -0.03 -0.04 -0.04 1.49 1.19 3ddkA1 ILE 398 HG13 -0.21 0.05 -0.13 -0.04 1.21 0.88 3ddkA1 ILE 398 HG23 -0.51 -0.01 -0.10 -0.04 0.93 0.26 3ddkA1 ILE 398 HD13 -0.32 0.01 -0.16 -0.04 0.88 0.37 3ddkA1 HIS 399 H -0.22 0.57 -0.17 -0.55 8.41 8.04 3ddkA1 HIS 399 HA -0.33 -0.00 0.35 -0.75 4.63 3.89 3ddkA1 HIS 399 HB2 -0.02 0.09 0.20 -0.04 3.26 3.48 3ddkA1 HIS 399 HB3 0.03 0.17 0.04 -0.04 3.20 3.39 3ddkA1 HIS 399 HD2 -0.44 -0.04 -0.08 -0.04 6.97 6.36 3ddkA1 HIS 399 HE1 0.09 -0.04 -0.05 -0.04 7.75 7.70 3ddkA1 GLU 400 H 0.06 0.39 -0.22 -0.55 8.60 8.28 3ddkA1 GLU 400 HA 0.16 0.04 0.40 -0.75 4.29 4.14 3ddkA1 GLU 400 HB2 0.05 0.14 0.14 -0.04 2.09 2.38 3ddkA1 GLU 400 HB3 0.10 -0.09 -0.04 -0.04 1.99 1.92 3ddkA1 GLU 400 HG2 0.07 0.31 0.10 -0.04 2.34 2.78 3ddkA1 GLU 400 HG3 0.04 -0.07 -0.03 -0.04 2.34 2.24 3ddkA1 SER 401 H 0.06 0.50 -0.18 -0.55 8.46 8.30 3ddkA1 SER 401 HA 0.20 -0.01 0.36 -0.75 4.49 4.28 3ddkA1 SER 401 HB2 0.07 -0.05 0.06 -0.04 3.95 4.00 3ddkA1 SER 401 HB3 0.06 0.11 0.14 -0.04 3.93 4.21 3ddkA1 ILE 402 H 0.01 0.54 -0.15 -0.55 8.25 8.10 3ddkA1 ILE 402 HA -0.08 0.04 0.36 -0.75 4.18 3.75 3ddkA1 ILE 402 HB -0.17 0.05 0.06 -0.04 1.89 1.79 3ddkA1 ILE 402 HG12 -0.27 -0.07 0.03 -0.04 1.49 1.14 3ddkA1 ILE 402 HG13 -0.38 -0.05 0.04 -0.04 1.21 0.78 3ddkA1 ILE 402 HG23 -0.36 0.03 -0.16 -0.04 0.93 0.40 3ddkA1 ILE 402 HD13 -0.73 -0.01 -0.03 -0.04 0.88 0.07 3ddkA1 ARG 403 H 0.15 0.35 -0.60 -0.55 8.46 7.80 3ddkA1 ARG 403 HA 0.04 -0.06 0.27 -0.75 4.34 3.84 3ddkA1 ARG 403 HB2 -0.00 0.11 -0.03 -0.04 1.90 1.94 3ddkA1 ARG 403 HB3 -0.52 -0.08 0.08 -0.04 1.80 1.24 3ddkA1 ARG 403 HG2 0.01 0.02 -0.16 -0.04 1.67 1.50 3ddkA1 ARG 403 HG3 0.05 0.29 -0.05 -0.04 1.67 1.92 3ddkA1 ARG 403 HD2 0.05 0.02 -0.67 -0.04 3.22 2.57 3ddkA1 ARG 403 HD3 0.04 -0.15 -0.24 -0.04 3.22 2.83 3ddkA1 TRP 404 H 0.36 0.48 -0.34 -0.55 7.97 7.92 3ddkA1 TRP 404 HA 0.15 0.20 0.93 -0.75 4.62 5.14 3ddkA1 TRP 404 HB2 0.10 -0.00 -0.13 -0.04 3.23 3.16 3ddkA1 TRP 404 HB3 0.09 -0.09 -0.06 -0.04 3.23 3.13 3ddkA1 TRP 404 HD1 0.08 0.27 -0.16 -0.04 7.22 7.37 3ddkA1 TRP 404 HE1 0.05 0.08 -0.13 -0.04 10.20 10.16 3ddkA1 TRP 404 HE3 0.07 -0.04 -0.56 -0.04 7.59 7.02 3ddkA1 TRP 404 HZ2 0.17 0.11 -0.01 -0.04 7.44 7.67 3ddkA1 TRP 404 HZ3 0.03 0.03 -0.13 -0.04 7.13 7.03 3ddkA1 TRP 404 HH2 0.08 -0.02 -0.02 -0.04 7.19 7.19 3ddkA1 THR 405 H 0.34 0.52 0.25 -0.55 8.28 8.85 3ddkA1 THR 405 HA 0.18 0.11 0.58 -0.75 4.39 4.51 3ddkA1 THR 405 HB 0.25 0.14 -0.20 -0.04 4.32 4.46 3ddkA1 THR 405 HG23 0.11 0.03 -0.22 -0.04 1.22 1.10 3ddkA1 LYS 406 H 0.04 0.10 0.12 -0.55 8.42 8.12 3ddkA1 LYS 406 HA 0.07 0.50 0.78 -0.75 4.32 4.90 3ddkA1 LYS 406 HB2 -0.00 -0.04 0.07 -0.04 1.87 1.86 3ddkA1 LYS 406 HB3 0.01 0.02 0.02 -0.04 1.79 1.80 3ddkA1 LYS 406 HG2 0.02 -0.05 -0.33 -0.04 1.46 1.06 3ddkA1 LYS 406 HG3 0.02 -0.04 -0.20 -0.04 1.46 1.20 3ddkA1 LYS 406 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.60 3ddkA1 LYS 406 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.61 3ddkA1 LYS 406 HE2 -0.02 -0.15 -0.03 -0.04 2.99 2.76 3ddkA1 LYS 406 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 3ddkA1 ASP 407 H 0.05 -0.02 -0.04 -0.55 8.40 7.83 3ddkA1 ASP 407 HA 0.04 0.26 0.65 -0.75 4.63 4.82 3ddkA1 ASP 407 HB2 0.02 0.17 -0.20 -0.04 2.71 2.66 3ddkA1 ASP 407 HB3 0.02 -0.06 0.09 -0.04 2.70 2.71 3ddkA1 PRO 408 HA 0.07 0.04 0.37 -0.51 4.44 4.41 3ddkA1 PRO 408 HB2 0.02 0.05 0.00 -0.04 2.28 2.31 3ddkA1 PRO 408 HB3 0.02 0.04 0.10 -0.04 2.02 2.13 3ddkA1 PRO 408 HG2 0.02 0.11 0.02 -0.04 2.03 2.15 3ddkA1 PRO 408 HG3 0.04 0.08 -0.01 -0.04 2.03 2.10 3ddkA1 PRO 408 HD2 0.03 0.14 0.13 -0.04 3.68 3.94 3ddkA1 PRO 408 HD3 0.05 0.26 -0.10 -0.04 3.65 3.82 3ddkA1 LYS 409 H 0.03 0.12 -0.54 -0.55 8.42 7.48 3ddkA1 LYS 409 HA 0.03 0.12 0.50 -0.75 4.32 4.22 3ddkA1 LYS 409 HB2 0.02 0.02 -0.00 -0.04 1.87 1.86 3ddkA1 LYS 409 HB3 0.02 0.03 0.11 -0.04 1.79 1.91 3ddkA1 LYS 409 HG2 0.01 0.04 0.02 -0.04 1.46 1.49 3ddkA1 LYS 409 HG3 0.02 -0.06 -0.01 -0.04 1.46 1.37 3ddkA1 LYS 409 HD2 0.01 0.00 0.00 -0.04 1.69 1.67 3ddkA1 LYS 409 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 3ddkA1 LYS 409 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 3ddkA1 LYS 409 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 3ddkA1 ASN 410 H 0.05 0.56 -0.25 -0.55 8.53 8.35 3ddkA1 ASN 410 HA 0.05 0.19 0.87 -0.75 4.76 5.11 3ddkA1 ASN 410 HB2 0.04 0.12 0.11 -0.04 2.88 3.12 3ddkA1 ASN 410 HB3 0.04 -0.08 0.18 -0.04 2.79 2.90 3ddkA1 ASN 410 HD21 0.02 0.02 -0.07 -0.04 7.03 6.96 3ddkA1 ASN 410 HD22 0.03 0.01 -0.00 -0.04 7.74 7.73 3ddkA1 THR 411 H 0.08 0.44 -0.25 -0.55 8.28 8.00 3ddkA1 THR 411 HA 0.18 0.04 0.35 -0.75 4.39 4.21 3ddkA1 THR 411 HB 0.08 0.01 0.10 -0.04 4.32 4.47 3ddkA1 THR 411 HG23 0.18 0.00 -0.11 -0.04 1.22 1.25 3ddkA1 GLN 412 H 0.06 0.18 -0.16 -0.55 8.47 8.01 3ddkA1 GLN 412 HA 0.05 0.07 0.35 -0.75 4.36 4.08 3ddkA1 GLN 412 HB2 0.04 0.06 0.10 -0.04 2.15 2.31 3ddkA1 GLN 412 HB3 0.04 -0.02 0.08 -0.04 2.02 2.08 3ddkA1 GLN 412 HG2 0.03 0.03 0.00 -0.04 2.40 2.42 3ddkA1 GLN 412 HG3 0.03 0.02 -0.25 -0.04 2.39 2.15 3ddkA1 GLN 412 HE21 0.02 0.29 0.12 -0.04 6.97 7.36 3ddkA1 GLN 412 HE22 0.03 -0.05 0.04 -0.04 7.69 7.67 3ddkA1 ASP 413 H 0.07 0.11 -0.25 -0.55 8.40 7.77 3ddkA1 ASP 413 HA 0.05 0.08 0.48 -0.75 4.63 4.48 3ddkA1 ASP 413 HB2 0.06 0.07 0.13 -0.04 2.71 2.93 3ddkA1 ASP 413 HB3 0.04 0.01 0.04 -0.04 2.70 2.75 3ddkA1 HIS 414 H 0.17 0.66 -0.01 -0.55 8.41 8.69 3ddkA1 HIS 414 HA 0.03 0.01 0.42 -0.75 4.63 4.35 3ddkA1 HIS 414 HB2 0.06 -0.01 0.07 -0.04 3.26 3.33 3ddkA1 HIS 414 HB3 0.07 0.03 0.17 -0.04 3.20 3.43 3ddkA1 HIS 414 HD2 0.04 -0.07 0.01 -0.04 6.97 6.90 3ddkA1 HIS 414 HE1 0.13 0.48 0.09 -0.04 7.75 8.40 3ddkA1 VAL 415 H 0.07 0.74 0.05 -0.55 8.24 8.55 3ddkA1 VAL 415 HA -0.13 0.01 0.38 -0.75 4.13 3.64 3ddkA1 VAL 415 HB -0.01 0.08 0.06 -0.04 2.12 2.20 3ddkA1 VAL 415 HG13 -0.19 -0.01 -0.10 -0.04 0.97 0.64 3ddkA1 VAL 415 HG23 -0.07 0.02 0.04 -0.04 0.95 0.90 3ddkA1 ARG 416 H 0.05 0.50 -0.21 -0.55 8.46 8.25 3ddkA1 ARG 416 HA 0.06 0.01 0.50 -0.75 4.34 4.15 3ddkA1 ARG 416 HB2 0.04 0.08 0.18 -0.04 1.90 2.16 3ddkA1 ARG 416 HB3 0.05 0.07 0.21 -0.04 1.80 2.08 3ddkA1 ARG 416 HG2 0.04 -0.02 -0.16 -0.04 1.67 1.50 3ddkA1 ARG 416 HG3 0.04 -0.06 0.08 -0.04 1.67 1.69 3ddkA1 ARG 416 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 3ddkA1 ARG 416 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 3ddkA1 SER 417 H 0.08 0.57 -0.17 -0.55 8.46 8.39 3ddkA1 SER 417 HA 0.06 -0.01 0.40 -0.75 4.49 4.19 3ddkA1 SER 417 HB2 0.13 0.21 0.23 -0.04 3.95 4.48 3ddkA1 SER 417 HB3 0.06 -0.08 0.01 -0.04 3.93 3.88 3ddkA1 LEU 418 H 0.08 0.50 -0.15 -0.55 8.37 8.25 3ddkA1 LEU 418 HA 0.02 0.01 0.44 -0.75 4.35 4.07 3ddkA1 LEU 418 HB2 0.11 0.14 0.13 -0.04 1.64 1.97 3ddkA1 LEU 418 HB3 0.06 -0.07 0.03 -0.04 1.64 1.62 3ddkA1 LEU 418 HG 0.04 0.20 0.01 -0.04 1.64 1.85 3ddkA1 LEU 418 HD13 -0.16 0.00 -0.07 -0.04 0.93 0.66 3ddkA1 LEU 418 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.84 3ddkA1 CYS 419 H 0.15 0.56 -0.19 -0.55 8.50 8.48 3ddkA1 CYS 419 HA 0.45 -0.05 0.46 -0.75 4.58 4.68 3ddkA1 CYS 419 HB2 0.16 0.19 0.26 -0.04 2.97 3.54 3ddkA1 CYS 419 HB3 0.33 -0.07 0.03 -0.04 2.97 3.22 3ddkA1 LEU 420 H 0.12 0.57 -0.15 -0.55 8.37 8.37 3ddkA1 LEU 420 HA 0.21 -0.03 0.36 -0.75 4.35 4.13 3ddkA1 LEU 420 HB2 0.07 0.19 0.12 -0.04 1.64 1.98 3ddkA1 LEU 420 HB3 0.11 -0.06 0.09 -0.04 1.64 1.73 3ddkA1 LEU 420 HG 0.06 0.25 0.06 -0.04 1.64 1.98 3ddkA1 LEU 420 HD13 0.04 -0.02 0.00 -0.04 0.93 0.91 3ddkA1 LEU 420 HD23 0.02 -0.03 0.00 -0.04 0.89 0.84 3ddkA1 LEU 421 H 0.05 0.28 -0.57 -0.55 8.37 7.59 3ddkA1 LEU 421 HA -0.04 0.14 0.80 -0.75 4.35 4.50 3ddkA1 LEU 421 HB2 -0.09 0.09 0.12 -0.04 1.64 1.72 3ddkA1 LEU 421 HB3 -0.13 -0.08 0.03 -0.04 1.64 1.41 3ddkA1 LEU 421 HG -0.02 0.21 0.01 -0.04 1.64 1.79 3ddkA1 LEU 421 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.74 3ddkA1 LEU 421 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.68 3ddkA1 ALA 422 H -0.01 0.58 0.12 -0.55 8.40 8.54 3ddkA1 ALA 422 HA -0.20 0.07 0.43 -0.75 4.34 3.89 3ddkA1 ALA 422 HB3 -0.26 -0.01 0.07 -0.04 1.41 1.18 3ddkA1 TRP 423 H 0.25 0.50 -0.06 -0.55 7.97 8.11 3ddkA1 TRP 423 HA 0.03 0.01 0.31 -0.75 4.62 4.21 3ddkA1 TRP 423 HB2 -0.68 -0.13 0.03 -0.04 3.23 2.41 3ddkA1 TRP 423 HB3 -0.83 0.09 0.07 -0.04 3.23 2.52 3ddkA1 TRP 423 HD1 -0.35 0.18 -0.03 -0.04 7.22 6.98 3ddkA1 TRP 423 HE1 -0.57 0.10 0.02 -0.04 10.20 9.70 3ddkA1 TRP 423 HE3 -0.82 -0.12 -0.20 -0.04 7.59 6.41 3ddkA1 TRP 423 HZ2 -0.86 0.06 -0.05 -0.04 7.44 6.55 3ddkA1 TRP 423 HZ3 -0.26 -0.06 -0.09 -0.04 7.13 6.68 3ddkA1 TRP 423 HH2 -0.35 0.03 -0.05 -0.04 7.19 6.78 3ddkA1 HIS 424 H -1.01 0.32 -0.46 -0.55 8.41 6.72 3ddkA1 HIS 424 HA -1.43 -0.02 0.32 -0.75 4.63 2.75 3ddkA1 HIS 424 HB2 -0.65 0.19 0.09 -0.04 3.26 2.85 3ddkA1 HIS 424 HB3 -0.64 -0.04 -0.06 -0.04 3.20 2.41 3ddkA1 HIS 424 HD2 -0.60 0.11 0.16 -0.04 6.97 6.60 3ddkA1 HIS 424 HE1 -1.91 0.01 0.03 -0.04 7.75 5.83 3ddkA1 ASN 425 H -0.20 0.56 -0.60 -0.55 8.53 7.75 3ddkA1 ASN 425 HA -0.16 0.10 0.58 -0.75 4.76 4.53 3ddkA1 ASN 425 HB2 -0.09 0.29 0.12 -0.04 2.88 3.16 3ddkA1 ASN 425 HB3 -0.08 -0.16 0.13 -0.04 2.79 2.65 3ddkA1 ASN 425 HD21 -0.18 0.56 0.04 -0.04 7.03 7.42 3ddkA1 ASN 425 HD22 -0.18 0.12 0.11 -0.04 7.74 7.74 3ddkA1 GLY 426 H -0.05 0.64 -0.27 -0.55 8.43 8.20 3ddkA1 GLY 426 HA2 0.06 0.01 0.34 -0.51 4.01 3.91 3ddkA1 GLY 426 HA3 -0.00 0.16 0.85 -0.51 4.01 4.50 3ddkA1 GLU 427 H -0.17 0.18 0.16 -0.55 8.60 8.23 3ddkA1 GLU 427 HA -0.60 0.08 0.43 -0.75 4.29 3.45 3ddkA1 GLU 427 HB2 -1.15 0.04 0.14 -0.04 2.09 1.09 3ddkA1 GLU 427 HB3 -0.31 0.01 0.13 -0.04 1.99 1.79 3ddkA1 GLU 427 HG2 -0.25 0.02 -0.12 -0.04 2.34 1.95 3ddkA1 GLU 427 HG3 -0.81 -0.06 0.08 -0.04 2.34 1.51 3ddkA1 HIS 428 H 0.03 0.13 -0.03 -0.55 8.41 8.01 3ddkA1 HIS 428 HA -0.03 0.09 0.42 -0.75 4.63 4.35 3ddkA1 HIS 428 HB2 -0.04 0.02 0.11 -0.04 3.26 3.32 3ddkA1 HIS 428 HB3 -0.02 -0.01 0.10 -0.04 3.20 3.23 3ddkA1 HIS 428 HD2 0.00 0.02 -0.11 -0.04 6.97 6.83 3ddkA1 HIS 428 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.71 3ddkA1 GLU 429 H 0.08 0.14 -0.24 -0.55 8.60 8.03 3ddkA1 GLU 429 HA -0.03 0.02 0.34 -0.75 4.29 3.87 3ddkA1 GLU 429 HB2 0.04 0.18 -0.15 -0.04 2.09 2.12 3ddkA1 GLU 429 HB3 0.01 -0.00 -0.08 -0.04 1.99 1.88 3ddkA1 GLU 429 HG2 0.08 -0.11 0.03 -0.04 2.34 2.30 3ddkA1 GLU 429 HG3 0.01 0.23 0.07 -0.04 2.34 2.61 3ddkA1 TYR 430 H 0.19 0.50 -0.29 -0.55 8.29 8.14 3ddkA1 TYR 430 HA 0.16 0.03 0.32 -0.75 4.56 4.31 3ddkA1 TYR 430 HB2 0.29 0.15 0.06 -0.04 3.06 3.51 3ddkA1 TYR 430 HB3 0.14 0.01 0.14 -0.04 2.98 3.23 3ddkA1 TYR 430 HD2 0.23 -0.03 -0.13 -0.04 7.15 7.17 3ddkA1 TYR 430 HE2 0.18 0.03 0.04 -0.04 6.85 7.06 3ddkA1 GLU 431 H 0.06 0.67 -0.03 -0.55 8.60 8.76 3ddkA1 GLU 431 HA -0.03 -0.02 0.43 -0.75 4.29 3.91 3ddkA1 GLU 431 HB2 -0.08 0.14 0.21 -0.04 2.09 2.31 3ddkA1 GLU 431 HB3 -0.04 -0.03 0.04 -0.04 1.99 1.92 3ddkA1 GLU 431 HG2 0.01 0.15 0.12 -0.04 2.34 2.58 3ddkA1 GLU 431 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 3ddkA1 GLU 432 H -0.11 0.49 -0.22 -0.55 8.60 8.21 3ddkA1 GLU 432 HA -0.07 0.03 0.47 -0.75 4.29 3.96 3ddkA1 GLU 432 HB2 -0.22 0.03 0.09 -0.04 2.09 1.95 3ddkA1 GLU 432 HB3 0.01 0.08 0.07 -0.04 1.99 2.11 3ddkA1 GLU 432 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.24 3ddkA1 GLU 432 HG3 -0.06 -0.02 0.03 -0.04 2.34 2.25 3ddkA1 PHE 433 H 0.15 0.52 -0.09 -0.55 8.34 8.37 3ddkA1 PHE 433 HA 0.20 0.01 0.38 -0.75 4.62 4.45 3ddkA1 PHE 433 HB2 0.01 0.03 0.12 -0.04 3.15 3.27 3ddkA1 PHE 433 HB3 -0.20 0.17 0.18 -0.04 3.06 3.17 3ddkA1 PHE 433 HD2 -0.13 0.00 -0.03 -0.04 7.28 7.08 3ddkA1 PHE 433 HE2 -0.35 0.00 -0.15 -0.04 7.38 6.84 3ddkA1 PHE 433 HZ -0.26 -0.01 -0.09 -0.04 7.32 6.92 3ddkA1 ILE 434 H -0.14 0.56 -0.17 -0.55 8.25 7.95 3ddkA1 ILE 434 HA -0.35 0.02 0.42 -0.75 4.18 3.52 3ddkA1 ILE 434 HB -0.16 0.07 0.12 -0.04 1.89 1.88 3ddkA1 ILE 434 HG12 -0.73 0.24 0.05 -0.04 1.49 1.00 3ddkA1 ILE 434 HG13 -0.40 -0.09 -0.04 -0.04 1.21 0.64 3ddkA1 ILE 434 HG23 -0.10 -0.01 -0.11 -0.04 0.93 0.67 3ddkA1 ILE 434 HD13 -0.34 -0.01 -0.05 -0.04 0.88 0.44 3ddkA1 ARG 435 H -0.09 0.56 -0.13 -0.55 8.46 8.26 3ddkA1 ARG 435 HA -0.07 0.01 0.38 -0.75 4.34 3.90 3ddkA1 ARG 435 HB2 -0.06 -0.00 0.14 -0.04 1.90 1.94 3ddkA1 ARG 435 HB3 -0.07 0.09 0.23 -0.04 1.80 2.01 3ddkA1 ARG 435 HG2 -0.07 0.02 -0.27 -0.04 1.67 1.31 3ddkA1 ARG 435 HG3 -0.05 -0.03 -0.01 -0.04 1.67 1.53 3ddkA1 ARG 435 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.08 3ddkA1 ARG 435 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.09 3ddkA1 LYS 436 H -0.10 0.62 -0.11 -0.55 8.42 8.28 3ddkA1 LYS 436 HA -0.18 0.04 0.40 -0.75 4.32 3.82 3ddkA1 LYS 436 HB2 -0.27 0.09 0.08 -0.04 1.87 1.72 3ddkA1 LYS 436 HB3 -0.82 -0.02 -0.05 -0.04 1.79 0.86 3ddkA1 LYS 436 HG2 -0.25 -0.02 0.02 -0.04 1.46 1.16 3ddkA1 LYS 436 HG3 -0.14 0.05 0.05 -0.04 1.46 1.38 3ddkA1 LYS 436 HD2 -0.17 -0.05 -0.05 -0.04 1.69 1.37 3ddkA1 LYS 436 HD3 -0.62 0.13 -0.03 -0.04 1.68 1.13 3ddkA1 LYS 436 HE2 -0.16 0.02 0.01 -0.04 2.99 2.81 3ddkA1 LYS 436 HE3 -0.09 -0.05 -0.01 -0.04 2.99 2.80 3ddkA1 ILE 437 H -0.16 0.42 -0.29 -0.55 8.25 7.67 3ddkA1 ILE 437 HA -0.01 -0.01 0.43 -0.75 4.18 3.83 3ddkA1 ILE 437 HB -0.30 0.12 0.19 -0.04 1.89 1.87 3ddkA1 ILE 437 HG12 -0.83 -0.09 0.02 -0.04 1.49 0.55 3ddkA1 ILE 437 HG13 -0.50 0.13 0.06 -0.04 1.21 0.86 3ddkA1 ILE 437 HG23 -0.13 -0.03 -0.13 -0.04 0.93 0.61 3ddkA1 ILE 437 HD13 -1.15 -0.03 -0.09 -0.04 0.88 -0.43 3ddkA1 ARG 438 H -0.08 0.57 -0.22 -0.55 8.46 8.18 3ddkA1 ARG 438 HA 0.00 -0.03 0.38 -0.75 4.34 3.94 3ddkA1 ARG 438 HB2 -0.05 0.10 0.09 -0.04 1.90 2.00 3ddkA1 ARG 438 HB3 -0.03 -0.08 0.07 -0.04 1.80 1.72 3ddkA1 ARG 438 HG2 -0.03 0.03 -0.15 -0.04 1.67 1.48 3ddkA1 ARG 438 HG3 -0.08 0.20 0.05 -0.04 1.67 1.80 3ddkA1 ARG 438 HD2 -0.04 -0.05 -0.04 -0.04 3.22 3.04 3ddkA1 ARG 438 HD3 -0.05 -0.04 -0.08 -0.04 3.22 3.01 3ddkA1 SER 439 H -0.04 0.33 -0.72 -0.55 8.46 7.48 3ddkA1 SER 439 HA -0.04 0.05 0.52 -0.75 4.49 4.26 3ddkA1 SER 439 HB2 -0.07 -0.10 0.15 -0.04 3.95 3.89 3ddkA1 SER 439 HB3 -0.09 0.03 0.08 -0.04 3.93 3.91 3ddkA1 VAL 440 H 0.02 0.32 -0.53 -0.55 8.24 7.49 3ddkA1 VAL 440 HA -0.06 0.19 0.82 -0.75 4.13 4.33 3ddkA1 VAL 440 HB 0.00 0.07 0.11 -0.04 2.12 2.26 3ddkA1 VAL 440 HG13 -0.24 -0.10 -0.03 -0.04 0.97 0.56 3ddkA1 VAL 440 HG23 -0.05 0.04 -0.08 -0.04 0.95 0.82 3ddkA1 PRO 441 HA -0.03 0.11 0.38 -0.51 4.44 4.39 3ddkA1 PRO 441 HB2 -0.05 -0.04 0.09 -0.04 2.28 2.24 3ddkA1 PRO 441 HB3 -0.03 0.05 0.06 -0.04 2.02 2.05 3ddkA1 PRO 441 HG2 -0.05 0.04 0.09 -0.04 2.03 2.06 3ddkA1 PRO 441 HG3 -0.04 0.08 0.06 -0.04 2.03 2.09 3ddkA1 PRO 441 HD2 -0.08 0.06 0.21 -0.04 3.68 3.83 3ddkA1 PRO 441 HD3 -0.05 0.24 0.19 -0.04 3.65 3.99 3ddkA1 VAL 442 H -0.10 0.12 -0.16 -0.55 8.24 7.55 3ddkA1 VAL 442 HA -0.03 0.05 0.33 -0.75 4.13 3.73 3ddkA1 VAL 442 HB -0.21 0.02 0.01 -0.04 2.12 1.89 3ddkA1 VAL 442 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.83 3ddkA1 VAL 442 HG23 -0.12 -0.00 0.05 -0.04 0.95 0.84 3ddkA1 GLY 443 H 0.03 0.25 -0.33 -0.55 8.43 7.83 3ddkA1 GLY 443 HA2 0.16 -0.08 0.29 -0.51 4.01 3.87 3ddkA1 GLY 443 HA3 0.12 0.41 0.21 -0.51 4.01 4.23 3ddkA1 ARG 444 H 0.01 0.42 -0.22 -0.55 8.46 8.11 3ddkA1 ARG 444 HA -0.00 0.09 0.62 -0.75 4.34 4.30 3ddkA1 ARG 444 HB2 -0.01 0.08 0.10 -0.04 1.90 2.03 3ddkA1 ARG 444 HB3 -0.01 -0.07 0.16 -0.04 1.80 1.85 3ddkA1 ARG 444 HG2 -0.01 -0.06 0.06 -0.04 1.67 1.61 3ddkA1 ARG 444 HG3 -0.01 0.03 0.03 -0.04 1.67 1.68 3ddkA1 ARG 444 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 3ddkA1 ARG 444 HD3 -0.01 -0.09 0.02 -0.04 3.22 3.09 3ddkA1 CYS 445 H 0.01 0.51 -0.43 -0.55 8.50 8.05 3ddkA1 CYS 445 HA 0.00 0.14 0.82 -0.75 4.58 4.78 3ddkA1 CYS 445 HB2 0.01 0.08 0.08 -0.04 2.97 3.10 3ddkA1 CYS 445 HB3 0.00 -0.09 0.13 -0.04 2.97 2.97 3ddkA1 LEU 446 H 0.02 0.28 -0.21 -0.55 8.37 7.91 3ddkA1 LEU 446 HA 0.02 0.06 0.75 -0.75 4.35 4.43 3ddkA1 LEU 446 HB2 0.02 0.13 -0.00 -0.04 1.64 1.75 3ddkA1 LEU 446 HB3 0.02 -0.04 -0.08 -0.04 1.64 1.50 3ddkA1 LEU 446 HG 0.07 0.28 -0.05 -0.04 1.64 1.90 3ddkA1 LEU 446 HD13 0.10 -0.02 -0.13 -0.04 0.93 0.85 3ddkA1 LEU 446 HD23 0.05 -0.03 -0.16 -0.04 0.89 0.71 3ddkA1 THR 447 H 0.02 0.12 0.09 -0.55 8.28 7.96 3ddkA1 THR 447 HA 0.01 0.15 0.65 -0.75 4.39 4.44 3ddkA1 THR 447 HB 0.01 -0.04 0.19 -0.04 4.32 4.44 3ddkA1 THR 447 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.07 3ddkA1 LEU 448 H 0.01 0.29 0.05 -0.55 8.37 8.17 3ddkA1 LEU 448 HA 0.03 0.17 0.81 -0.75 4.35 4.60 3ddkA1 LEU 448 HB2 -0.00 -0.01 0.04 -0.04 1.64 1.62 3ddkA1 LEU 448 HB3 0.01 0.03 -0.04 -0.04 1.64 1.61 3ddkA1 LEU 448 HG -0.01 0.06 -0.30 -0.04 1.64 1.35 3ddkA1 LEU 448 HD13 -0.10 0.00 -0.03 -0.04 0.93 0.76 3ddkA1 LEU 448 HD23 -0.03 0.01 -0.20 -0.04 0.89 0.63 3ddkA1 PRO 449 HA 0.00 0.01 0.45 -0.51 4.44 4.40 3ddkA1 PRO 449 HB2 -0.09 0.01 -0.05 -0.04 2.28 2.11 3ddkA1 PRO 449 HB3 -0.03 0.04 0.05 -0.04 2.02 2.04 3ddkA1 PRO 449 HG2 0.12 -0.01 0.02 -0.04 2.03 2.11 3ddkA1 PRO 449 HG3 0.02 0.07 0.03 -0.04 2.03 2.12 3ddkA1 PRO 449 HD2 0.08 0.08 0.21 -0.04 3.68 4.01 3ddkA1 PRO 449 HD3 0.03 0.20 0.19 -0.04 3.65 4.03 3ddkA1 ALA 450 H -0.01 0.09 0.17 -0.55 8.40 8.11 3ddkA1 ALA 450 HA 0.16 0.19 0.60 -0.75 4.34 4.53 3ddkA1 ALA 450 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 3ddkA1 PHE 451 H 0.29 0.22 0.15 -0.55 8.34 8.44 3ddkA1 PHE 451 HA -0.51 0.13 0.34 -0.75 4.62 3.84 3ddkA1 PHE 451 HB2 0.08 0.09 0.16 -0.04 3.15 3.43 3ddkA1 PHE 451 HB3 -0.00 -0.07 0.17 -0.04 3.06 3.11 3ddkA1 PHE 451 HD2 -0.14 0.02 -0.09 -0.04 7.28 7.03 3ddkA1 PHE 451 HE2 0.13 0.13 -0.11 -0.04 7.38 7.50 3ddkA1 PHE 451 HZ 0.19 0.04 -0.02 -0.04 7.32 7.48 3ddkA1 SER 452 H 0.16 0.14 -0.06 -0.55 8.46 8.15 3ddkA1 SER 452 HA -0.02 0.06 0.32 -0.75 4.49 4.09 3ddkA1 SER 452 HB2 0.03 0.07 0.06 -0.04 3.95 4.07 3ddkA1 SER 452 HB3 0.11 0.01 0.10 -0.04 3.93 4.10 3ddkA1 THR 453 H -0.15 0.19 -0.59 -0.55 8.28 7.18 3ddkA1 THR 453 HA -0.14 0.08 0.54 -0.75 4.39 4.12 3ddkA1 THR 453 HB -0.15 0.12 0.11 -0.04 4.32 4.36 3ddkA1 THR 453 HG23 -0.10 0.01 -0.06 -0.04 1.22 1.03 3ddkA1 LEU 454 H -0.53 0.49 0.04 -0.55 8.37 7.81 3ddkA1 LEU 454 HA -0.58 0.05 0.42 -0.75 4.35 3.48 3ddkA1 LEU 454 HB2 -1.55 0.05 0.15 -0.04 1.64 0.25 3ddkA1 LEU 454 HB3 -2.29 0.02 -0.01 -0.04 1.64 -0.69 3ddkA1 LEU 454 HG -0.45 0.03 -0.13 -0.04 1.64 1.05 3ddkA1 LEU 454 HD13 -0.52 -0.00 -0.15 -0.04 0.93 0.22 3ddkA1 LEU 454 HD23 -0.30 0.00 -0.05 -0.04 0.89 0.50 3ddkA1 ARG 455 H -1.02 0.55 -0.11 -0.55 8.46 7.33 3ddkA1 ARG 455 HA -0.75 0.07 0.36 -0.75 4.34 3.26 3ddkA1 ARG 455 HB2 -0.72 -0.03 0.01 -0.04 1.90 1.12 3ddkA1 ARG 455 HB3 -0.30 0.03 0.05 -0.04 1.80 1.53 3ddkA1 ARG 455 HG2 0.07 0.03 -0.23 -0.04 1.67 1.50 3ddkA1 ARG 455 HG3 0.30 0.01 0.01 -0.04 1.67 1.94 3ddkA1 ARG 455 HD2 0.31 -0.04 -0.03 -0.04 3.22 3.42 3ddkA1 ARG 455 HD3 0.16 -0.00 -0.04 -0.04 3.22 3.29 3ddkA1 ARG 456 H -0.24 0.43 -0.22 -0.55 8.46 7.87 3ddkA1 ARG 456 HA -0.04 0.01 0.41 -0.75 4.34 3.97 3ddkA1 ARG 456 HB2 -0.07 0.07 0.18 -0.04 1.90 2.04 3ddkA1 ARG 456 HB3 -0.10 0.04 0.19 -0.04 1.80 1.89 3ddkA1 ARG 456 HG2 -0.04 0.01 -0.18 -0.04 1.67 1.41 3ddkA1 ARG 456 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.62 3ddkA1 ARG 456 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.13 3ddkA1 ARG 456 HD3 -0.04 -0.00 -0.01 -0.04 3.22 3.12 3ddkA1 LYS 457 H -0.16 0.62 -0.09 -0.55 8.42 8.24 3ddkA1 LYS 457 HA -0.04 0.02 0.42 -0.75 4.32 3.97 3ddkA1 LYS 457 HB2 -0.12 0.10 0.13 -0.04 1.87 1.94 3ddkA1 LYS 457 HB3 -0.04 -0.02 0.00 -0.04 1.79 1.69 3ddkA1 LYS 457 HG2 -0.05 -0.03 0.02 -0.04 1.46 1.36 3ddkA1 LYS 457 HG3 -0.10 0.05 0.07 -0.04 1.46 1.44 3ddkA1 LYS 457 HD2 -0.10 -0.00 -0.04 -0.04 1.69 1.51 3ddkA1 LYS 457 HD3 -0.05 -0.00 -0.01 -0.04 1.68 1.58 3ddkA1 LYS 457 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.89 3ddkA1 LYS 457 HE3 -0.07 -0.04 -0.02 -0.04 2.99 2.82 3ddkA1 TRP 458 H 0.06 0.46 -0.27 -0.55 7.97 7.67 3ddkA1 TRP 458 HA 0.02 0.03 0.42 -0.75 4.62 4.33 3ddkA1 TRP 458 HB2 0.21 0.05 0.12 -0.04 3.23 3.56 3ddkA1 TRP 458 HB3 0.14 0.04 0.17 -0.04 3.23 3.54 3ddkA1 TRP 458 HD1 0.20 -0.07 0.05 -0.04 7.22 7.35 3ddkA1 TRP 458 HE1 0.23 0.35 0.18 -0.04 10.20 10.92 3ddkA1 TRP 458 HE3 0.28 -0.00 -0.04 -0.04 7.59 7.79 3ddkA1 TRP 458 HZ2 -0.03 0.27 -0.18 -0.04 7.44 7.45 3ddkA1 TRP 458 HZ3 -0.18 -0.10 -0.05 -0.04 7.13 6.75 3ddkA1 TRP 458 HH2 -0.57 -0.03 -0.37 -0.04 7.19 6.18 3ddkA1 LEU 459 H 0.14 0.59 -0.04 -0.55 8.37 8.51 3ddkA1 LEU 459 HA -0.30 0.02 0.41 -0.75 4.35 3.74 3ddkA1 LEU 459 HB2 -0.07 0.08 0.16 -0.04 1.64 1.77 3ddkA1 LEU 459 HB3 -0.25 -0.05 0.03 -0.04 1.64 1.32 3ddkA1 LEU 459 HG 0.14 0.16 0.10 -0.04 1.64 2.00 3ddkA1 LEU 459 HD13 -0.13 -0.04 -0.04 -0.04 0.93 0.68 3ddkA1 LEU 459 HD23 -0.63 -0.02 0.01 -0.04 0.89 0.21 3ddkA1 ASP 460 H -0.03 0.51 -0.22 -0.55 8.40 8.12 3ddkA1 ASP 460 HA -0.02 0.02 0.45 -0.75 4.63 4.32 3ddkA1 ASP 460 HB2 -0.04 0.07 0.11 -0.04 2.71 2.81 3ddkA1 ASP 460 HB3 -0.03 -0.06 0.03 -0.04 2.70 2.61 3ddkA1 SER 461 H -0.12 0.42 -0.37 -0.55 8.46 7.84 3ddkA1 SER 461 HA -0.12 -0.02 0.39 -0.75 4.49 3.98 3ddkA1 SER 461 HB2 -0.24 -0.11 0.10 -0.04 3.95 3.66 3ddkA1 SER 461 HB3 -0.12 0.03 0.13 -0.04 3.93 3.93 3ddkA1 PHE 462 H -0.02 0.31 -0.57 -0.55 8.34 7.51 3ddkA1 PHE 462 HA -0.08 0.14 0.51 -0.75 4.62 4.43 3ddkA1 PHE 462 HB2 -0.16 0.11 0.09 -0.04 3.15 3.14 3ddkA1 PHE 462 HB3 -0.07 -0.05 0.06 -0.04 3.06 2.96 3ddkA1 PHE 462 HD2 -0.32 0.07 0.07 -0.04 7.28 7.05 3ddkA1 PHE 462 HE2 -1.20 -0.01 0.02 -0.04 7.38 6.15 3ddkA1 PHE 462 HZ -0.27 0.14 0.13 -0.04 7.32 7.28