============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. TYR 32 0.840 -53.711 46.688 51.006 -99.200 -91.000 PHE 36 1.000 -52.757 46.402 44.448 -99.200 -91.000 TYR 39 0.840 -60.072 37.664 47.014 -99.200 -91.000 PHE 40 1.000 -61.756 43.111 39.754 -99.200 -91.000 HIS 49 0.900 -49.091 51.334 40.891 -99.200 -91.000 TYR 51 0.840 -39.548 49.919 33.787 -99.200 -91.000 PHE 65 1.000 -46.068 37.259 35.888 -99.200 -91.000 PHE 71 1.000 -61.477 40.516 35.366 -99.200 -91.000 PHE 81 1.000 -61.189 30.284 23.303 -99.200 -91.000 PHE 85 1.000 -61.634 37.637 23.475 -99.200 -91.000 TRP 91 1.040 -51.034 34.100 22.243 -99.200 -91.000 TRP6 91 1.020 -48.977 34.020 23.432 -99.200 -91.000 PHE 97 1.000 -50.472 33.121 8.929 -99.200 -91.000 PHE 105 1.000 -42.215 45.975 0.921 -99.200 -91.000 PHE 139 1.000 -69.104 57.115 9.677 -99.200 -91.000 PHE 154 1.000 -62.519 41.661 4.307 -99.200 -91.000 HIS 155 0.900 -57.737 42.027 -3.370 -99.200 -91.000 PHE 158 1.000 -64.998 46.343 2.079 -99.200 -91.000 TYR 160 0.840 -63.302 56.275 4.279 -99.200 -91.000 PHE 165 1.000 -65.673 51.077 5.973 -99.200 -91.000 TRP 183 1.040 -75.272 48.830 32.454 -99.200 -91.000 TRP6 183 1.020 -76.147 46.648 32.244 -99.200 -91.000 TYR 187 0.840 -73.986 41.664 32.941 -99.200 -91.000 PHE 190 1.000 -72.014 41.551 42.828 -99.200 -91.000 TYR 196 0.840 -80.864 35.075 38.403 -99.200 -91.000 PHE 197 1.000 -81.025 41.567 35.245 -99.200 -91.000 HIS 201 0.900 -74.618 36.454 27.816 -99.200 -91.000 PHE 210 1.000 -73.949 41.577 10.032 -99.200 -91.000 TYR 214 0.840 -68.235 41.568 5.171 -99.200 -91.000 HIS 222 0.900 -60.179 36.754 -0.376 -99.200 -91.000 PHE 234 1.000 -54.184 37.453 9.118 -99.200 -91.000 PHE 238 1.000 -55.672 31.134 9.248 -99.200 -91.000 HIS 247 0.900 -50.756 15.078 3.444 -99.200 -91.000 PHE 253 1.000 -51.843 28.503 11.661 -99.200 -91.000 PHE 266 1.000 -62.166 43.579 9.903 -99.200 -91.000 TYR 279 0.840 -58.176 62.035 24.975 -99.200 -91.000 HIS 287 0.900 -52.439 71.322 25.012 -99.200 -91.000 HIS 315 0.900 -34.682 62.343 8.074 -99.200 -91.000 TYR 318 0.840 -43.135 69.868 18.766 -99.200 -91.000 HIS 324 0.900 -43.151 57.900 20.502 -99.200 -91.000 TYR 329 0.840 -53.381 64.154 28.788 -99.200 -91.000 HIS 339 0.900 -50.561 40.113 30.278 -99.200 -91.000 PHE 347 1.000 -43.519 39.524 40.074 -99.200 -91.000 TYR 350 0.840 -45.829 39.070 47.863 -99.200 -91.000 HIS 367 0.900 -50.718 58.926 32.968 -99.200 -91.000 PHE 372 1.000 -42.997 59.282 30.696 -99.200 -91.000 PHE 378 1.000 -50.389 66.892 24.360 -99.200 -91.000 HIS 381 0.900 -40.921 70.941 25.627 -99.200 -91.000 HIS 382 0.900 -44.045 64.628 30.367 -99.200 -91.000 PHE 383 1.000 -42.755 60.160 25.311 -99.200 -91.000 PHE 390 1.000 -38.902 59.789 20.290 -99.200 -91.000 TYR 395 0.840 -40.020 54.351 33.661 -99.200 -91.000 PHE 396 1.000 -44.831 55.345 23.630 -99.200 -91.000 PHE 399 1.000 -48.711 50.745 20.430 -99.200 -91.000 PHE 417 1.000 -44.657 60.378 10.837 -99.200 -91.000 PHE 419 1.000 -54.698 56.715 9.019 -99.200 -91.000 PHE 427 1.000 -58.221 68.958 5.746 -99.200 -91.000 PHE 447 1.000 -61.455 46.796 34.297 -99.200 -91.000 PHE 453 1.000 -69.915 66.229 20.733 -99.200 -91.000 TYR 454 0.840 -62.727 66.564 19.501 -99.200 -91.000 PHE 458 1.000 -61.062 67.820 10.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1og5B1 PRO 30 HA -0.88 0.04 0.21 -0.51 4.44 3.30 1og5B1 PRO 30 HB2 -0.12 -0.03 0.05 -0.04 2.28 2.14 1og5B1 PRO 30 HB3 -0.26 -0.01 -0.07 -0.04 2.02 1.64 1og5B1 PRO 30 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1og5B1 PRO 30 HG3 0.09 -0.11 0.03 -0.04 2.03 2.01 1og5B1 PRO 30 HD2 0.03 -0.02 0.04 -0.04 3.68 3.69 1og5B1 PRO 30 HD3 0.13 -0.08 0.08 -0.04 3.65 3.73 1og5B1 PRO 31 HA -0.01 0.02 0.46 -0.51 4.44 4.41 1og5B1 PRO 31 HB2 0.18 0.02 0.07 -0.04 2.28 2.51 1og5B1 PRO 31 HB3 0.11 -0.04 0.16 -0.04 2.02 2.21 1og5B1 PRO 31 HG2 0.06 0.14 0.15 -0.04 2.03 2.34 1og5B1 PRO 31 HG3 0.13 0.02 0.14 -0.04 2.03 2.28 1og5B1 PRO 31 HD2 -0.66 0.16 0.24 -0.04 3.68 3.38 1og5B1 PRO 31 HD3 -0.06 0.08 0.22 -0.04 3.65 3.84 1og5B1 GLY 32 H -0.18 0.22 0.22 -0.55 8.43 8.15 1og5B1 GLY 32 HA2 -1.09 0.01 0.40 -0.51 4.01 2.82 1og5B1 GLY 32 HA3 -0.25 0.34 0.53 -0.51 4.01 4.12 1og5B1 PRO 33 HA -0.02 -0.03 0.48 -0.51 4.44 4.35 1og5B1 PRO 33 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 1og5B1 PRO 33 HB3 0.08 -0.00 0.11 -0.04 2.02 2.17 1og5B1 PRO 33 HG2 -0.03 -0.01 0.10 -0.04 2.03 2.05 1og5B1 PRO 33 HG3 -0.02 -0.00 0.06 -0.04 2.03 2.03 1og5B1 PRO 33 HD2 -0.25 0.35 0.27 -0.04 3.68 4.01 1og5B1 PRO 33 HD3 -0.67 0.08 0.16 -0.04 3.65 3.18 1og5B1 THR 34 H 0.01 0.03 0.19 -0.55 8.28 7.96 1og5B1 THR 34 HA -0.01 0.14 0.52 -0.75 4.39 4.29 1og5B1 THR 34 HB -0.02 0.08 0.04 -0.04 4.32 4.38 1og5B1 THR 34 HG23 0.01 -0.00 0.08 -0.04 1.22 1.28 1og5B1 PRO 35 HA -0.03 0.08 0.39 -0.51 4.44 4.37 1og5B1 PRO 35 HB2 -0.25 0.08 -0.07 -0.04 2.28 2.00 1og5B1 PRO 35 HB3 -0.16 -0.04 -0.01 -0.04 2.02 1.78 1og5B1 PRO 35 HG2 -0.31 -0.01 -0.02 -0.04 2.03 1.64 1og5B1 PRO 35 HG3 -1.05 0.05 -0.02 -0.04 2.03 0.97 1og5B1 PRO 35 HD2 -0.11 0.02 0.20 -0.04 3.68 3.75 1og5B1 PRO 35 HD3 -0.02 0.26 0.13 -0.04 3.65 3.99 1og5B1 LEU 36 H -0.02 0.55 0.20 -0.55 8.37 8.55 1og5B1 LEU 36 HA -0.02 0.19 0.69 -0.75 4.35 4.45 1og5B1 LEU 36 HB2 0.02 -0.00 0.08 -0.04 1.64 1.69 1og5B1 LEU 36 HB3 0.01 -0.08 0.07 -0.04 1.64 1.60 1og5B1 LEU 36 HG 0.00 0.06 0.02 -0.04 1.64 1.68 1og5B1 LEU 36 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1og5B1 LEU 36 HD23 -0.00 0.03 -0.09 -0.04 0.89 0.78 1og5B1 PRO 37 HA -0.02 0.10 0.38 -0.51 4.44 4.40 1og5B1 PRO 37 HB2 0.01 -0.13 0.14 -0.04 2.28 2.26 1og5B1 PRO 37 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1og5B1 PRO 37 HG2 0.00 0.03 0.10 -0.04 2.03 2.11 1og5B1 PRO 37 HG3 -0.01 0.08 0.12 -0.04 2.03 2.18 1og5B1 PRO 37 HD2 0.00 0.05 0.19 -0.04 3.68 3.89 1og5B1 PRO 37 HD3 -0.01 0.21 0.22 -0.04 3.65 4.03 1og5B1 VAL 38 H 0.05 -0.10 -0.02 -0.55 8.24 7.63 1og5B1 VAL 38 HA 0.08 0.34 1.11 -0.75 4.13 4.90 1og5B1 VAL 38 HB 0.05 -0.03 -0.10 -0.04 2.12 2.00 1og5B1 VAL 38 HG13 0.09 -0.01 -0.15 -0.04 0.97 0.85 1og5B1 VAL 38 HG23 0.12 0.02 0.08 -0.04 0.95 1.12 1og5B1 ILE 39 H 0.11 -0.06 0.02 -0.55 8.25 7.77 1og5B1 ILE 39 HA 0.41 0.19 0.68 -0.75 4.18 4.70 1og5B1 ILE 39 HB 0.19 -0.04 0.13 -0.04 1.89 2.13 1og5B1 ILE 39 HG12 0.07 -0.12 0.02 -0.04 1.49 1.42 1og5B1 ILE 39 HG13 0.06 0.14 -0.17 -0.04 1.21 1.20 1og5B1 ILE 39 HG23 0.27 0.00 -0.00 -0.04 0.93 1.16 1og5B1 ILE 39 HD13 0.06 0.00 -0.02 -0.04 0.88 0.88 1og5B1 GLY 40 H 0.05 0.27 -0.46 -0.55 8.43 7.75 1og5B1 GLY 40 HA2 -0.01 0.16 0.32 -0.51 4.01 3.98 1og5B1 GLY 40 HA3 0.06 0.09 0.41 -0.51 4.01 4.05 1og5B1 ASN 41 H -0.01 0.74 0.44 -0.55 8.53 9.15 1og5B1 ASN 41 HA -0.01 0.16 0.85 -0.75 4.76 5.01 1og5B1 ASN 41 HB2 -0.07 0.06 0.17 -0.04 2.88 3.01 1og5B1 ASN 41 HB3 -0.02 -0.05 0.17 -0.04 2.79 2.85 1og5B1 ASN 41 HD21 0.05 0.46 -0.45 -0.04 7.03 7.05 1og5B1 ASN 41 HD22 0.02 -0.07 -0.15 -0.04 7.74 7.49 1og5B1 ILE 42 H -0.07 0.54 0.07 -0.55 8.25 8.24 1og5B1 ILE 42 HA -0.15 0.05 0.33 -0.75 4.18 3.66 1og5B1 ILE 42 HB -0.11 0.16 0.24 -0.04 1.89 2.14 1og5B1 ILE 42 HG12 -0.03 -0.07 0.02 -0.04 1.49 1.37 1og5B1 ILE 42 HG13 -0.12 0.09 0.09 -0.04 1.21 1.22 1og5B1 ILE 42 HG23 0.07 -0.03 -0.13 -0.04 0.93 0.80 1og5B1 ILE 42 HD13 -0.07 -0.02 -0.02 -0.04 0.88 0.74 1og5B1 LEU 43 H -0.01 0.12 -0.55 -0.55 8.37 7.38 1og5B1 LEU 43 HA 0.00 0.04 0.41 -0.75 4.35 4.06 1og5B1 LEU 43 HB2 0.01 0.01 0.06 -0.04 1.64 1.68 1og5B1 LEU 43 HB3 0.00 0.06 0.01 -0.04 1.64 1.67 1og5B1 LEU 43 HG 0.01 0.02 0.02 -0.04 1.64 1.65 1og5B1 LEU 43 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.89 1og5B1 LEU 43 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 1og5B1 GLN 44 H -0.01 0.31 -0.02 -0.55 8.47 8.20 1og5B1 GLN 44 HA -0.00 0.18 0.69 -0.75 4.36 4.47 1og5B1 GLN 44 HB2 0.01 0.00 0.14 -0.04 2.15 2.26 1og5B1 GLN 44 HB3 0.01 -0.03 0.03 -0.04 2.02 1.98 1og5B1 GLN 44 HG2 -0.01 0.19 0.10 -0.04 2.40 2.64 1og5B1 GLN 44 HG3 0.02 0.00 -0.02 -0.04 2.39 2.35 1og5B1 GLN 44 HE21 0.03 0.03 0.00 -0.04 6.97 6.99 1og5B1 GLN 44 HE22 0.05 -0.01 0.02 -0.04 7.69 7.71 1og5B1 ILE 45 H -0.05 0.16 -0.24 -0.55 8.25 7.57 1og5B1 ILE 45 HA -0.01 0.20 1.02 -0.75 4.18 4.63 1og5B1 ILE 45 HB -0.01 -0.04 -0.02 -0.04 1.89 1.78 1og5B1 ILE 45 HG12 -0.20 -0.02 -0.16 -0.04 1.49 1.07 1og5B1 ILE 45 HG13 -0.13 0.09 -0.50 -0.04 1.21 0.63 1og5B1 ILE 45 HG23 -0.05 0.06 -0.19 -0.04 0.93 0.71 1og5B1 ILE 45 HD13 -0.51 -0.02 -0.18 -0.04 0.88 0.13 1og5B1 GLY 46 H -0.06 0.33 0.04 -0.55 8.43 8.20 1og5B1 GLY 46 HA2 -0.03 0.13 0.33 -0.51 4.01 3.93 1og5B1 GLY 46 HA3 -0.04 -0.05 0.48 -0.51 4.01 3.89 1og5B1 ILE 47 H -0.05 -0.35 0.25 -0.55 8.25 7.55 1og5B1 ILE 47 HA -0.08 0.14 0.65 -0.75 4.18 4.14 1og5B1 ILE 47 HB -0.02 0.08 -0.21 -0.04 1.89 1.70 1og5B1 ILE 47 HG12 -0.01 0.01 -0.06 -0.04 1.49 1.39 1og5B1 ILE 47 HG13 -0.02 -0.02 0.15 -0.04 1.21 1.28 1og5B1 ILE 47 HG23 -0.00 -0.01 -0.07 -0.04 0.93 0.81 1og5B1 ILE 47 HD13 0.06 -0.02 -0.13 -0.04 0.88 0.75 1og5B1 LYS 48 H -0.05 -0.29 0.18 -0.55 8.42 7.70 1og5B1 LYS 48 HA -0.05 0.17 0.62 -0.75 4.32 4.30 1og5B1 LYS 48 HB2 -0.03 0.06 0.21 -0.04 1.87 2.07 1og5B1 LYS 48 HB3 -0.02 0.07 0.15 -0.04 1.79 1.94 1og5B1 LYS 48 HG2 -0.02 -0.06 0.17 -0.04 1.46 1.50 1og5B1 LYS 48 HG3 -0.04 0.02 0.16 -0.04 1.46 1.56 1og5B1 LYS 48 HD2 -0.01 0.03 0.08 -0.04 1.69 1.74 1og5B1 LYS 48 HD3 -0.01 0.04 0.06 -0.04 1.68 1.73 1og5B1 LYS 48 HE2 -0.02 0.06 -0.04 -0.04 2.99 2.95 1og5B1 LYS 48 HE3 -0.01 0.05 -0.00 -0.04 2.99 2.99 1og5B1 ASP 49 H -0.05 0.14 0.09 -0.55 8.40 8.04 1og5B1 ASP 49 HA -0.09 0.24 0.76 -0.75 4.63 4.79 1og5B1 ASP 49 HB2 -0.03 0.10 0.08 -0.04 2.71 2.82 1og5B1 ASP 49 HB3 -0.02 -0.00 0.23 -0.04 2.70 2.87 1og5B1 ILE 50 H -0.20 0.43 -0.12 -0.55 8.25 7.81 1og5B1 ILE 50 HA -0.03 0.23 0.31 -0.75 4.18 3.95 1og5B1 ILE 50 HB -0.01 0.05 -0.10 -0.04 1.89 1.79 1og5B1 ILE 50 HG12 0.19 0.04 -0.20 -0.04 1.49 1.49 1og5B1 ILE 50 HG13 0.15 -0.06 -0.69 -0.04 1.21 0.56 1og5B1 ILE 50 HG23 -0.60 0.04 -0.08 -0.04 0.93 0.24 1og5B1 ILE 50 HD13 0.50 0.00 -0.17 -0.04 0.88 1.18 1og5B1 SER 51 H -0.03 0.15 -0.28 -0.55 8.46 7.75 1og5B1 SER 51 HA 0.09 0.07 0.26 -0.75 4.49 4.15 1og5B1 SER 51 HB2 0.02 0.03 -0.01 -0.04 3.95 3.95 1og5B1 SER 51 HB3 -0.01 -0.00 -0.02 -0.04 3.93 3.86 1og5B1 LYS 52 H 0.01 0.22 -0.28 -0.55 8.42 7.81 1og5B1 LYS 52 HA 0.04 0.07 0.38 -0.75 4.32 4.06 1og5B1 LYS 52 HB2 0.01 -0.00 0.09 -0.04 1.87 1.93 1og5B1 LYS 52 HB3 0.01 0.12 0.10 -0.04 1.79 1.98 1og5B1 LYS 52 HG2 0.02 0.00 -0.01 -0.04 1.46 1.43 1og5B1 LYS 52 HG3 0.02 -0.03 -0.09 -0.04 1.46 1.33 1og5B1 LYS 52 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 1og5B1 LYS 52 HD3 0.04 -0.01 0.04 -0.04 1.68 1.70 1og5B1 LYS 52 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1og5B1 LYS 52 HE3 0.03 0.01 -0.00 -0.04 2.99 3.00 1og5B1 SER 53 H 0.03 0.31 -0.20 -0.55 8.46 8.05 1og5B1 SER 53 HA 0.02 0.02 0.42 -0.75 4.49 4.20 1og5B1 SER 53 HB2 0.05 0.17 0.23 -0.04 3.95 4.36 1og5B1 SER 53 HB3 0.04 0.04 0.16 -0.04 3.93 4.12 1og5B1 LEU 54 H 0.12 0.47 -0.17 -0.55 8.37 8.24 1og5B1 LEU 54 HA 0.30 0.02 0.26 -0.75 4.35 4.18 1og5B1 LEU 54 HB2 0.20 0.13 0.00 -0.04 1.64 1.93 1og5B1 LEU 54 HB3 0.31 -0.03 -0.07 -0.04 1.64 1.82 1og5B1 LEU 54 HG 0.17 0.31 -0.04 -0.04 1.64 2.04 1og5B1 LEU 54 HD13 0.18 -0.02 -0.18 -0.04 0.93 0.87 1og5B1 LEU 54 HD23 0.27 -0.02 -0.14 -0.04 0.89 0.96 1og5B1 THR 55 H 0.09 0.36 -0.34 -0.55 8.28 7.84 1og5B1 THR 55 HA -0.17 0.03 0.44 -0.75 4.39 3.94 1og5B1 THR 55 HB 0.07 0.13 0.11 -0.04 4.32 4.59 1og5B1 THR 55 HG23 0.14 -0.01 -0.09 -0.04 1.22 1.22 1og5B1 ASN 56 H 0.01 0.45 -0.07 -0.55 8.53 8.37 1og5B1 ASN 56 HA -0.04 0.02 0.43 -0.75 4.76 4.41 1og5B1 ASN 56 HB2 -0.01 0.15 0.22 -0.04 2.88 3.20 1og5B1 ASN 56 HB3 -0.03 -0.05 0.05 -0.04 2.79 2.72 1og5B1 ASN 56 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.92 1og5B1 ASN 56 HD22 0.00 0.00 -0.01 -0.04 7.74 7.70 1og5B1 LEU 57 H -0.06 0.72 -0.04 -0.55 8.37 8.44 1og5B1 LEU 57 HA -0.14 -0.01 0.32 -0.75 4.35 3.77 1og5B1 LEU 57 HB2 -0.20 0.06 0.04 -0.04 1.64 1.49 1og5B1 LEU 57 HB3 -0.54 -0.03 -0.02 -0.04 1.64 1.02 1og5B1 LEU 57 HG -0.01 0.09 0.04 -0.04 1.64 1.72 1og5B1 LEU 57 HD13 0.10 -0.01 -0.19 -0.04 0.93 0.78 1og5B1 LEU 57 HD23 0.07 -0.02 0.00 -0.04 0.89 0.91 1og5B1 SER 58 H -0.23 0.36 -0.54 -0.55 8.46 7.50 1og5B1 SER 58 HA -0.23 0.18 0.35 -0.75 4.49 4.03 1og5B1 SER 58 HB2 -0.10 -0.12 -0.01 -0.04 3.95 3.68 1og5B1 SER 58 HB3 -0.30 0.13 0.11 -0.04 3.93 3.82 1og5B1 LYS 59 H -0.14 0.42 -0.33 -0.55 8.42 7.82 1og5B1 LYS 59 HA -0.05 -0.02 0.39 -0.75 4.32 3.90 1og5B1 LYS 59 HB2 -0.08 0.28 0.23 -0.04 1.87 2.27 1og5B1 LYS 59 HB3 -0.08 -0.05 -0.01 -0.04 1.79 1.61 1og5B1 LYS 59 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 1og5B1 LYS 59 HG3 -0.01 -0.06 0.07 -0.04 1.46 1.42 1og5B1 LYS 59 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.57 1og5B1 LYS 59 HD3 -0.03 0.24 0.04 -0.04 1.68 1.89 1og5B1 LYS 59 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 1og5B1 LYS 59 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.94 1og5B1 VAL 60 H -0.25 0.27 -0.27 -0.55 8.24 7.44 1og5B1 VAL 60 HA -0.22 0.18 0.91 -0.75 4.13 4.24 1og5B1 VAL 60 HB -0.32 -0.04 0.06 -0.04 2.12 1.77 1og5B1 VAL 60 HG13 -0.23 0.01 -0.02 -0.04 0.97 0.69 1og5B1 VAL 60 HG23 -1.16 0.00 -0.14 -0.04 0.95 -0.40 1og5B1 TYR 61 H -0.26 0.48 0.03 -0.55 8.29 7.99 1og5B1 TYR 61 HA -0.04 0.18 0.98 -0.75 4.56 4.93 1og5B1 TYR 61 HB2 -0.43 0.11 -0.05 -0.04 3.06 2.64 1og5B1 TYR 61 HB3 -0.03 -0.00 -0.04 -0.04 2.98 2.87 1og5B1 TYR 61 HD2 -0.23 0.07 -0.02 -0.04 7.15 6.92 1og5B1 TYR 61 HE2 -0.07 -0.02 -0.07 -0.04 6.85 6.65 1og5B1 GLY 62 H -0.00 0.34 -0.13 -0.55 8.43 8.09 1og5B1 GLY 62 HA2 0.10 0.01 0.31 -0.51 4.01 3.92 1og5B1 GLY 62 HA3 0.16 0.12 0.68 -0.51 4.01 4.46 1og5B1 PRO 63 HA 0.31 0.09 0.59 -0.51 4.44 4.92 1og5B1 PRO 63 HB2 0.18 -0.11 0.10 -0.04 2.28 2.41 1og5B1 PRO 63 HB3 0.19 -0.05 0.15 -0.04 2.02 2.27 1og5B1 PRO 63 HG2 0.18 0.12 0.03 -0.04 2.03 2.31 1og5B1 PRO 63 HG3 0.12 -0.01 0.07 -0.04 2.03 2.18 1og5B1 PRO 63 HD2 0.17 0.20 0.24 -0.04 3.68 4.25 1og5B1 PRO 63 HD3 0.14 0.10 0.17 -0.04 3.65 4.02 1og5B1 VAL 64 H 0.26 0.24 -0.27 -0.55 8.24 7.92 1og5B1 VAL 64 HA 0.08 0.37 0.97 -0.75 4.13 4.78 1og5B1 VAL 64 HB 0.24 0.03 0.14 -0.04 2.12 2.48 1og5B1 VAL 64 HG13 0.19 0.01 -0.14 -0.04 0.97 0.99 1og5B1 VAL 64 HG23 0.38 -0.04 -0.19 -0.04 0.95 1.06 1og5B1 PHE 65 H -0.30 0.40 0.12 -0.55 8.34 8.01 1og5B1 PHE 65 HA -0.12 0.32 0.97 -0.75 4.62 5.03 1og5B1 PHE 65 HB2 -0.11 0.09 0.10 -0.04 3.15 3.19 1og5B1 PHE 65 HB3 0.06 0.06 -0.27 -0.04 3.06 2.86 1og5B1 PHE 65 HD2 0.02 0.09 -0.38 -0.04 7.28 6.97 1og5B1 PHE 65 HE2 0.02 -0.04 -0.16 -0.04 7.38 7.16 1og5B1 PHE 65 HZ 0.03 0.02 -0.04 -0.04 7.32 7.28 1og5B1 THR 66 H 0.05 0.82 0.25 -0.55 8.28 8.85 1og5B1 THR 66 HA -0.10 0.30 1.05 -0.75 4.39 4.88 1og5B1 THR 66 HB -0.04 0.03 -0.04 -0.04 4.32 4.23 1og5B1 THR 66 HG23 -0.23 -0.03 -0.16 -0.04 1.22 0.75 1og5B1 LEU 67 H -0.10 0.78 0.40 -0.55 8.37 8.91 1og5B1 LEU 67 HA 0.07 0.18 0.86 -0.75 4.35 4.71 1og5B1 LEU 67 HB2 0.15 0.01 -0.14 -0.04 1.64 1.62 1og5B1 LEU 67 HB3 0.26 -0.04 -0.17 -0.04 1.64 1.65 1og5B1 LEU 67 HG 0.05 -0.07 -0.01 -0.04 1.64 1.56 1og5B1 LEU 67 HD13 0.27 0.06 -0.11 -0.04 0.93 1.11 1og5B1 LEU 67 HD23 0.25 -0.01 -0.17 -0.04 0.89 0.92 1og5B1 TYR 68 H 0.14 0.12 0.12 -0.55 8.29 8.12 1og5B1 TYR 68 HA 0.14 0.50 1.10 -0.75 4.56 5.54 1og5B1 TYR 68 HB2 -0.01 -0.17 0.12 -0.04 3.06 2.97 1og5B1 TYR 68 HB3 0.03 0.25 -0.09 -0.04 2.98 3.14 1og5B1 TYR 68 HD2 0.02 0.03 -0.36 -0.04 7.15 6.80 1og5B1 TYR 68 HE2 -0.00 0.05 -0.13 -0.04 6.85 6.73 1og5B1 PHE 69 H 0.41 0.65 0.04 -0.55 8.34 8.88 1og5B1 PHE 69 HA 0.06 0.02 0.72 -0.75 4.62 4.67 1og5B1 PHE 69 HB2 0.18 0.03 0.18 -0.04 3.15 3.50 1og5B1 PHE 69 HB3 0.19 0.14 0.07 -0.04 3.06 3.41 1og5B1 PHE 69 HD2 0.11 0.03 -0.20 -0.04 7.28 7.17 1og5B1 PHE 69 HE2 0.15 -0.00 -0.17 -0.04 7.38 7.32 1og5B1 PHE 69 HZ 0.19 -0.01 -0.16 -0.04 7.32 7.29 1og5B1 GLY 70 H 0.01 0.13 -0.12 -0.55 8.43 7.91 1og5B1 GLY 70 HA2 0.06 0.13 0.33 -0.51 4.01 4.01 1og5B1 GLY 70 HA3 0.07 0.26 0.74 -0.51 4.01 4.58 1og5B1 LEU 71 H 0.13 0.16 0.26 -0.55 8.37 8.38 1og5B1 LEU 71 HA 0.15 0.19 0.69 -0.75 4.35 4.62 1og5B1 LEU 71 HB2 0.09 -0.02 0.11 -0.04 1.64 1.78 1og5B1 LEU 71 HB3 0.09 -0.00 0.14 -0.04 1.64 1.83 1og5B1 LEU 71 HG 0.10 -0.01 0.05 -0.04 1.64 1.74 1og5B1 LEU 71 HD13 0.06 -0.02 0.05 -0.04 0.93 0.98 1og5B1 LEU 71 HD23 0.04 0.02 0.02 -0.04 0.89 0.93 1og5B1 LYS 72 H 0.16 0.33 -0.12 -0.55 8.42 8.24 1og5B1 LYS 72 HA 0.03 0.14 0.60 -0.75 4.32 4.33 1og5B1 LYS 72 HB2 0.01 -0.05 0.17 -0.04 1.87 1.96 1og5B1 LYS 72 HB3 0.08 0.04 0.20 -0.04 1.79 2.07 1og5B1 LYS 72 HG2 -0.21 0.04 -0.24 -0.04 1.46 1.01 1og5B1 LYS 72 HG3 -0.15 0.02 0.06 -0.04 1.46 1.35 1og5B1 LYS 72 HD2 -0.23 -0.03 0.09 -0.04 1.69 1.48 1og5B1 LYS 72 HD3 -0.47 -0.03 0.04 -0.04 1.68 1.18 1og5B1 LYS 72 HE2 -0.95 -0.04 -0.04 -0.04 2.99 1.92 1og5B1 LYS 72 HE3 -0.74 -0.01 -0.05 -0.04 2.99 2.15 1og5B1 PRO 73 HA -0.65 0.23 0.84 -0.51 4.44 4.35 1og5B1 PRO 73 HB2 -0.26 0.03 0.01 -0.04 2.28 2.02 1og5B1 PRO 73 HB3 -0.30 0.03 0.05 -0.04 2.02 1.76 1og5B1 PRO 73 HG2 -0.11 -0.03 0.19 -0.04 2.03 2.04 1og5B1 PRO 73 HG3 -0.03 0.01 0.11 -0.04 2.03 2.08 1og5B1 PRO 73 HD2 -0.06 0.01 0.28 -0.04 3.68 3.88 1og5B1 PRO 73 HD3 0.06 0.31 0.31 -0.04 3.65 4.29 1og5B1 ILE 74 H -0.24 0.88 0.45 -0.55 8.25 8.78 1og5B1 ILE 74 HA -0.16 0.28 0.97 -0.75 4.18 4.51 1og5B1 ILE 74 HB 0.13 -0.07 -0.00 -0.04 1.89 1.90 1og5B1 ILE 74 HG12 0.12 0.03 -0.25 -0.04 1.49 1.35 1og5B1 ILE 74 HG13 -0.22 -0.06 -0.17 -0.04 1.21 0.71 1og5B1 ILE 74 HG23 -0.05 -0.01 -0.31 -0.04 0.93 0.52 1og5B1 ILE 74 HD13 -0.39 0.06 -0.29 -0.04 0.88 0.22 1og5B1 VAL 75 H -0.13 0.62 0.28 -0.55 8.24 8.46 1og5B1 VAL 75 HA -0.15 0.33 0.98 -0.75 4.13 4.53 1og5B1 VAL 75 HB -0.09 -0.02 0.06 -0.04 2.12 2.02 1og5B1 VAL 75 HG13 -0.08 -0.01 -0.26 -0.04 0.97 0.58 1og5B1 VAL 75 HG23 -0.10 -0.00 -0.20 -0.04 0.95 0.61 1og5B1 VAL 76 H -0.41 0.89 0.29 -0.55 8.24 8.46 1og5B1 VAL 76 HA -0.21 0.17 0.97 -0.75 4.13 4.31 1og5B1 VAL 76 HB -1.69 -0.00 0.01 -0.04 2.12 0.40 1og5B1 VAL 76 HG13 -0.22 -0.01 -0.26 -0.04 0.97 0.44 1og5B1 VAL 76 HG23 -0.16 -0.01 -0.18 -0.04 0.95 0.56 1og5B1 LEU 77 H -0.12 0.70 0.32 -0.55 8.37 8.72 1og5B1 LEU 77 HA -0.01 0.27 0.92 -0.75 4.35 4.77 1og5B1 LEU 77 HB2 -0.12 -0.03 0.10 -0.04 1.64 1.54 1og5B1 LEU 77 HB3 -0.09 -0.10 -0.16 -0.04 1.64 1.24 1og5B1 LEU 77 HG -0.16 0.04 -0.25 -0.04 1.64 1.23 1og5B1 LEU 77 HD13 -0.55 0.01 -0.14 -0.04 0.93 0.21 1og5B1 LEU 77 HD23 -0.10 0.03 -0.16 -0.04 0.89 0.62 1og5B1 HIS 78 H 0.17 0.50 0.27 -0.55 8.41 8.80 1og5B1 HIS 78 HA 0.05 0.26 1.37 -0.75 4.63 5.56 1og5B1 HIS 78 HB2 0.22 0.08 -0.10 -0.04 3.26 3.43 1og5B1 HIS 78 HB3 0.18 -0.10 0.16 -0.04 3.20 3.40 1og5B1 HIS 78 HD2 0.14 -0.01 -0.12 -0.04 6.97 6.94 1og5B1 HIS 78 HE1 0.11 0.00 -0.05 -0.04 7.75 7.77 1og5B1 GLY 79 H 0.18 0.04 0.17 -0.55 8.43 8.26 1og5B1 GLY 79 HA2 -0.01 0.24 0.41 -0.51 4.01 4.14 1og5B1 GLY 79 HA3 0.11 -0.05 0.41 -0.51 4.01 3.97 1og5B1 TYR 80 H 0.21 0.20 0.17 -0.55 8.29 8.32 1og5B1 TYR 80 HA -0.07 0.19 0.50 -0.75 4.56 4.42 1og5B1 TYR 80 HB2 -0.14 0.14 0.13 -0.04 3.06 3.15 1og5B1 TYR 80 HB3 -0.01 -0.06 0.14 -0.04 2.98 3.01 1og5B1 TYR 80 HD2 -0.25 0.01 -0.11 -0.04 7.15 6.76 1og5B1 TYR 80 HE2 -0.16 0.12 -0.08 -0.04 6.85 6.69 1og5B1 GLU 81 H 0.11 0.10 -0.05 -0.55 8.60 8.21 1og5B1 GLU 81 HA -0.17 0.11 0.45 -0.75 4.29 3.93 1og5B1 GLU 81 HB2 0.05 -0.03 0.08 -0.04 2.09 2.16 1og5B1 GLU 81 HB3 0.01 0.06 0.00 -0.04 1.99 2.03 1og5B1 GLU 81 HG2 0.18 -0.05 0.07 -0.04 2.34 2.50 1og5B1 GLU 81 HG3 0.09 0.07 0.03 -0.04 2.34 2.49 1og5B1 ALA 82 H 0.01 0.06 -0.35 -0.55 8.40 7.57 1og5B1 ALA 82 HA 0.12 0.09 0.30 -0.75 4.34 4.10 1og5B1 ALA 82 HB3 0.15 0.04 -0.01 -0.04 1.41 1.54 1og5B1 VAL 83 H -0.12 0.39 -0.39 -0.55 8.24 7.56 1og5B1 VAL 83 HA -0.20 0.06 0.34 -0.75 4.13 3.57 1og5B1 VAL 83 HB -0.18 0.05 0.09 -0.04 2.12 2.03 1og5B1 VAL 83 HG13 -0.13 -0.01 -0.20 -0.04 0.97 0.59 1og5B1 VAL 83 HG23 -0.08 0.04 -0.18 -0.04 0.95 0.69 1og5B1 LYS 84 H -0.44 0.71 -0.13 -0.55 8.42 8.01 1og5B1 LYS 84 HA -0.25 0.03 0.34 -0.75 4.32 3.68 1og5B1 LYS 84 HB2 -0.43 -0.01 0.03 -0.04 1.87 1.41 1og5B1 LYS 84 HB3 -1.11 0.26 0.11 -0.04 1.79 1.00 1og5B1 LYS 84 HG2 -0.36 -0.03 -0.05 -0.04 1.46 0.98 1og5B1 LYS 84 HG3 -0.22 0.07 -0.18 -0.04 1.46 1.09 1og5B1 LYS 84 HD2 -0.09 -0.11 -0.20 -0.04 1.69 1.23 1og5B1 LYS 84 HD3 -0.07 0.02 -0.07 -0.04 1.68 1.53 1og5B1 LYS 84 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 1og5B1 LYS 84 HE3 -0.04 0.00 -0.09 -0.04 2.99 2.82 1og5B1 GLU 85 H -0.14 0.53 -0.25 -0.55 8.60 8.20 1og5B1 GLU 85 HA -0.04 -0.04 0.40 -0.75 4.29 3.85 1og5B1 GLU 85 HB2 -0.05 0.12 0.12 -0.04 2.09 2.25 1og5B1 GLU 85 HB3 0.13 0.07 0.05 -0.04 1.99 2.20 1og5B1 GLU 85 HG2 0.10 -0.00 -0.07 -0.04 2.34 2.32 1og5B1 GLU 85 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.30 1og5B1 ALA 86 H -0.18 0.40 -0.45 -0.55 8.40 7.63 1og5B1 ALA 86 HA -0.57 0.04 0.47 -0.75 4.34 3.53 1og5B1 ALA 86 HB3 -1.52 0.02 0.02 -0.04 1.41 -0.11 1og5B1 LEU 87 H -0.34 0.72 0.05 -0.55 8.37 8.25 1og5B1 LEU 87 HA -0.20 0.10 0.25 -0.75 4.35 3.74 1og5B1 LEU 87 HB2 -0.19 0.20 0.03 -0.04 1.64 1.64 1og5B1 LEU 87 HB3 -0.11 -0.12 -0.31 -0.04 1.64 1.07 1og5B1 LEU 87 HG -0.21 0.12 0.03 -0.04 1.64 1.54 1og5B1 LEU 87 HD13 -0.45 0.01 -0.08 -0.04 0.93 0.37 1og5B1 LEU 87 HD23 -0.11 -0.04 -0.04 -0.04 0.89 0.67 1og5B1 ILE 88 H -0.12 0.42 -0.38 -0.55 8.25 7.63 1og5B1 ILE 88 HA -0.01 0.14 1.02 -0.75 4.18 4.57 1og5B1 ILE 88 HB -0.06 0.18 0.12 -0.04 1.89 2.09 1og5B1 ILE 88 HG12 0.00 -0.02 -0.04 -0.04 1.49 1.39 1og5B1 ILE 88 HG13 -0.04 -0.07 -0.43 -0.04 1.21 0.63 1og5B1 ILE 88 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 1og5B1 ILE 88 HD13 -0.02 -0.00 -0.05 -0.04 0.88 0.77 1og5B1 ASP 89 H -0.04 0.36 0.09 -0.55 8.40 8.27 1og5B1 ASP 89 HA 0.02 0.02 0.45 -0.75 4.63 4.37 1og5B1 ASP 89 HB2 0.02 0.31 0.28 -0.04 2.71 3.28 1og5B1 ASP 89 HB3 0.02 -0.04 0.10 -0.04 2.70 2.74 1og5B1 LEU 90 H 0.03 0.40 -0.21 -0.55 8.37 8.04 1og5B1 LEU 90 HA 0.11 0.11 0.81 -0.75 4.35 4.62 1og5B1 LEU 90 HB2 0.21 0.18 0.16 -0.04 1.64 2.15 1og5B1 LEU 90 HB3 0.38 -0.12 0.20 -0.04 1.64 2.06 1og5B1 LEU 90 HG 0.23 -0.05 0.03 -0.04 1.64 1.81 1og5B1 LEU 90 HD13 0.10 -0.01 -0.12 -0.04 0.93 0.86 1og5B1 LEU 90 HD23 0.34 0.01 -0.03 -0.04 0.89 1.17 1og5B1 GLY 91 H 0.05 0.42 -0.66 -0.55 8.43 7.69 1og5B1 GLY 91 HA2 0.04 0.19 0.14 -0.51 4.01 3.88 1og5B1 GLY 91 HA3 0.05 0.07 0.24 -0.51 4.01 3.87 1og5B1 GLU 92 H 0.07 0.12 -0.16 -0.55 8.60 8.09 1og5B1 GLU 92 HA 0.10 0.08 0.42 -0.75 4.29 4.14 1og5B1 GLU 92 HB2 0.06 -0.00 0.10 -0.04 2.09 2.20 1og5B1 GLU 92 HB3 0.04 0.02 -0.04 -0.04 1.99 1.98 1og5B1 GLU 92 HG2 0.08 0.01 0.03 -0.04 2.34 2.41 1og5B1 GLU 92 HG3 0.06 0.01 0.02 -0.04 2.34 2.38 1og5B1 GLU 93 H 0.07 0.19 -0.15 -0.55 8.60 8.16 1og5B1 GLU 93 HA -0.08 -0.04 0.41 -0.75 4.29 3.83 1og5B1 GLU 93 HB2 0.07 0.22 0.14 -0.04 2.09 2.48 1og5B1 GLU 93 HB3 -0.24 -0.02 0.06 -0.04 1.99 1.75 1og5B1 GLU 93 HG2 -0.01 0.03 0.02 -0.04 2.34 2.34 1og5B1 GLU 93 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.23 1og5B1 PHE 94 H 0.16 0.40 -0.38 -0.55 8.34 7.98 1og5B1 PHE 94 HA -0.16 0.11 0.74 -0.75 4.62 4.56 1og5B1 PHE 94 HB2 -0.19 0.17 -0.18 -0.04 3.15 2.90 1og5B1 PHE 94 HB3 -0.35 -0.03 0.02 -0.04 3.06 2.67 1og5B1 PHE 94 HD2 -0.20 0.13 -0.12 -0.04 7.28 7.05 1og5B1 PHE 94 HE2 -0.26 -0.00 -0.13 -0.04 7.38 6.95 1og5B1 PHE 94 HZ -0.77 -0.02 -0.15 -0.04 7.32 6.34 1og5B1 SER 95 H -0.03 0.29 -0.29 -0.55 8.46 7.89 1og5B1 SER 95 HA -0.03 0.13 0.67 -0.75 4.49 4.50 1og5B1 SER 95 HB2 0.01 -0.07 0.10 -0.04 3.95 3.95 1og5B1 SER 95 HB3 0.12 0.05 0.11 -0.04 3.93 4.17 1og5B1 GLY 96 H -0.14 0.15 -0.16 -0.55 8.43 7.74 1og5B1 GLY 96 HA2 -0.34 -0.05 0.50 -0.51 4.01 3.61 1og5B1 GLY 96 HA3 -0.20 0.10 0.25 -0.51 4.01 3.65 1og5B1 ARG 97 H -0.33 0.09 0.13 -0.55 8.46 7.80 1og5B1 ARG 97 HA -0.32 0.27 0.91 -0.75 4.34 4.45 1og5B1 ARG 97 HB2 -0.41 0.03 0.05 -0.04 1.90 1.53 1og5B1 ARG 97 HB3 -0.30 -0.02 0.03 -0.04 1.80 1.47 1og5B1 ARG 97 HG2 -0.24 -0.01 0.07 -0.04 1.67 1.45 1og5B1 ARG 97 HG3 -0.22 -0.04 -0.39 -0.04 1.67 0.97 1og5B1 ARG 97 HD2 -0.33 -0.11 0.07 -0.04 3.22 2.81 1og5B1 ARG 97 HD3 -0.34 0.35 0.21 -0.04 3.22 3.40 1og5B1 GLY 98 H -0.23 0.51 -0.42 -0.55 8.43 7.75 1og5B1 GLY 98 HA2 -0.19 0.07 0.43 -0.51 4.01 3.81 1og5B1 GLY 98 HA3 -0.21 0.10 0.02 -0.51 4.01 3.41 1og5B1 ILE 99 H -0.19 0.21 0.09 -0.55 8.25 7.81 1og5B1 ILE 99 HA -0.06 0.16 0.94 -0.75 4.18 4.47 1og5B1 ILE 99 HB -0.02 -0.03 0.02 -0.04 1.89 1.82 1og5B1 ILE 99 HG12 -0.06 0.16 -0.50 -0.04 1.49 1.05 1og5B1 ILE 99 HG13 -0.07 0.03 -0.23 -0.04 1.21 0.89 1og5B1 ILE 99 HG23 0.12 0.03 -0.12 -0.04 0.93 0.92 1og5B1 ILE 99 HD13 0.16 0.02 -0.07 -0.04 0.88 0.94 1og5B1 PHE 100 H 0.14 0.12 0.09 -0.55 8.34 8.15 1og5B1 PHE 100 HA -0.12 0.23 0.66 -0.75 4.62 4.64 1og5B1 PHE 100 HB2 -0.16 -0.03 0.11 -0.04 3.15 3.04 1og5B1 PHE 100 HB3 -0.09 -0.07 0.06 -0.04 3.06 2.92 1og5B1 PHE 100 HD2 -0.24 0.02 0.01 -0.04 7.28 7.04 1og5B1 PHE 100 HE2 -0.76 0.02 -0.07 -0.04 7.38 6.53 1og5B1 PHE 100 HZ -1.03 -0.00 -0.13 -0.04 7.32 6.12 1og5B1 PRO 101 HA 0.02 0.08 0.38 -0.51 4.44 4.40 1og5B1 PRO 101 HB2 0.11 -0.01 0.03 -0.04 2.28 2.37 1og5B1 PRO 101 HB3 0.06 0.03 0.11 -0.04 2.02 2.18 1og5B1 PRO 101 HG2 0.12 0.19 0.15 -0.04 2.03 2.45 1og5B1 PRO 101 HG3 0.04 0.05 0.15 -0.04 2.03 2.22 1og5B1 PRO 101 HD2 0.30 0.05 0.23 -0.04 3.68 4.22 1og5B1 PRO 101 HD3 0.01 0.19 0.29 -0.04 3.65 4.11 1og5B1 LEU 102 H 0.09 0.12 -0.21 -0.55 8.37 7.82 1og5B1 LEU 102 HA -0.11 0.09 0.28 -0.75 4.35 3.86 1og5B1 LEU 102 HB2 0.03 0.00 -0.01 -0.04 1.64 1.63 1og5B1 LEU 102 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.60 1og5B1 LEU 102 HG -0.04 0.05 -0.05 -0.04 1.64 1.56 1og5B1 LEU 102 HD13 -0.01 0.00 -0.29 -0.04 0.93 0.59 1og5B1 LEU 102 HD23 -0.26 -0.02 -0.05 -0.04 0.89 0.52 1og5B1 ALA 103 H 0.07 0.11 -0.21 -0.55 8.40 7.83 1og5B1 ALA 103 HA 0.11 0.03 0.40 -0.75 4.34 4.13 1og5B1 ALA 103 HB3 0.17 0.02 0.07 -0.04 1.41 1.63 1og5B1 GLU 104 H 0.06 0.44 -0.29 -0.55 8.60 8.26 1og5B1 GLU 104 HA 0.09 0.03 0.29 -0.75 4.29 3.95 1og5B1 GLU 104 HB2 0.03 0.03 -0.09 -0.04 2.09 2.02 1og5B1 GLU 104 HB3 -0.00 0.11 0.10 -0.04 1.99 2.16 1og5B1 GLU 104 HG2 0.01 -0.03 -0.09 -0.04 2.34 2.19 1og5B1 GLU 104 HG3 0.06 -0.01 0.02 -0.04 2.34 2.37 1og5B1 ARG 105 H -0.06 0.43 -0.08 -0.55 8.46 8.19 1og5B1 ARG 105 HA -0.09 0.06 0.38 -0.75 4.34 3.94 1og5B1 ARG 105 HB2 -0.30 0.06 0.10 -0.04 1.90 1.71 1og5B1 ARG 105 HB3 -0.56 -0.02 -0.01 -0.04 1.80 1.16 1og5B1 ARG 105 HG2 -0.12 0.01 0.02 -0.04 1.67 1.54 1og5B1 ARG 105 HG3 -0.25 -0.03 -0.01 -0.04 1.67 1.33 1og5B1 ARG 105 HD2 -0.10 0.02 -0.01 -0.04 3.22 3.09 1og5B1 ARG 105 HD3 -0.09 -0.04 -0.03 -0.04 3.22 3.02 1og5B1 ALA 106 H -0.03 0.45 -0.21 -0.55 8.40 8.07 1og5B1 ALA 106 HA 0.05 0.12 0.64 -0.75 4.34 4.40 1og5B1 ALA 106 HB3 0.02 -0.05 0.12 -0.04 1.41 1.46 1og5B1 ASN 107 H -0.07 0.36 -0.63 -0.55 8.53 7.65 1og5B1 ASN 107 HA -0.23 0.06 1.01 -0.75 4.76 4.85 1og5B1 ASN 107 HB2 -0.20 0.20 -0.06 -0.04 2.88 2.78 1og5B1 ASN 107 HB3 -0.21 -0.00 0.07 -0.04 2.79 2.61 1og5B1 ASN 107 HD21 -0.80 -0.13 -0.03 -0.04 7.03 6.03 1og5B1 ASN 107 HD22 -0.45 -0.03 -0.13 -0.04 7.74 7.09 1og5B1 ARG 108 H -0.20 0.20 0.01 -0.55 8.46 7.91 1og5B1 ARG 108 HA -0.24 0.16 0.87 -0.75 4.34 4.37 1og5B1 ARG 108 HB2 -0.11 -0.03 0.16 -0.04 1.90 1.88 1og5B1 ARG 108 HB3 -0.12 -0.04 0.07 -0.04 1.80 1.66 1og5B1 ARG 108 HG2 -0.09 0.09 -0.10 -0.04 1.67 1.53 1og5B1 ARG 108 HG3 -0.07 0.04 -0.25 -0.04 1.67 1.35 1og5B1 ARG 108 HD2 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1og5B1 ARG 108 HD3 -0.05 -0.05 -0.01 -0.04 3.22 3.07 1og5B1 GLY 109 H -0.65 0.21 -0.07 -0.55 8.43 7.38 1og5B1 GLY 109 HA2 -0.35 -0.03 0.27 -0.51 4.01 3.39 1og5B1 GLY 109 HA3 -0.24 0.20 0.80 -0.51 4.01 4.25 1og5B1 PHE 110 H -0.08 0.18 0.07 -0.55 8.34 7.96 1og5B1 PHE 110 HA 0.01 0.15 0.91 -0.75 4.62 4.94 1og5B1 PHE 110 HB2 0.03 -0.01 0.03 -0.04 3.15 3.16 1og5B1 PHE 110 HB3 0.07 -0.01 -0.17 -0.04 3.06 2.90 1og5B1 PHE 110 HD2 0.04 -0.08 -0.15 -0.04 7.28 7.05 1og5B1 PHE 110 HE2 0.03 0.04 -0.09 -0.04 7.38 7.32 1og5B1 PHE 110 HZ -0.00 0.06 -0.06 -0.04 7.32 7.27 1og5B1 GLY 111 H 0.27 0.03 -0.07 -0.55 8.43 8.11 1og5B1 GLY 111 HA2 0.14 0.29 0.91 -0.51 4.01 4.84 1og5B1 GLY 111 HA3 0.15 -0.01 0.07 -0.51 4.01 3.71 1og5B1 ILE 112 H 0.24 -0.07 0.15 -0.55 8.25 8.02 1og5B1 ILE 112 HA 0.32 0.25 0.86 -0.75 4.18 4.86 1og5B1 ILE 112 HB 0.21 0.06 -0.21 -0.04 1.89 1.91 1og5B1 ILE 112 HG12 0.27 0.05 -0.21 -0.04 1.49 1.56 1og5B1 ILE 112 HG13 0.28 0.04 0.00 -0.04 1.21 1.49 1og5B1 ILE 112 HG23 0.16 -0.00 0.04 -0.04 0.93 1.09 1og5B1 ILE 112 HD13 0.15 0.02 -0.07 -0.04 0.88 0.94 1og5B1 VAL 113 H 0.26 -0.05 0.18 -0.55 8.24 8.08 1og5B1 VAL 113 HA 0.07 0.21 0.41 -0.75 4.13 4.06 1og5B1 VAL 113 HB 0.36 -0.08 0.12 -0.04 2.12 2.48 1og5B1 VAL 113 HG13 -0.29 0.05 -0.06 -0.04 0.97 0.62 1og5B1 VAL 113 HG23 0.12 -0.01 0.06 -0.04 0.95 1.08 1og5B1 PHE 114 H 0.57 -0.16 -0.08 -0.55 8.34 8.11 1og5B1 PHE 114 HA -0.01 0.34 0.78 -0.75 4.62 4.97 1og5B1 PHE 114 HB2 0.37 -0.09 -0.02 -0.04 3.15 3.37 1og5B1 PHE 114 HB3 0.24 0.08 0.04 -0.04 3.06 3.38 1og5B1 PHE 114 HD2 0.09 -0.12 -0.05 -0.04 7.28 7.16 1og5B1 PHE 114 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.30 1og5B1 PHE 114 HZ 0.02 0.00 -0.05 -0.04 7.32 7.25 1og5B1 SER 115 H 0.21 -0.05 -0.55 -0.55 8.46 7.52 1og5B1 SER 115 HA -0.25 0.08 0.38 -0.75 4.49 3.95 1og5B1 SER 115 HB2 0.31 0.12 -0.16 -0.04 3.95 4.19 1og5B1 SER 115 HB3 0.15 -0.07 -0.07 -0.04 3.93 3.90 1og5B1 ASN 116 H -0.09 0.16 0.18 -0.55 8.53 8.23 1og5B1 ASN 116 HA -0.17 0.23 0.61 -0.75 4.76 4.67 1og5B1 ASN 116 HB2 -0.20 0.00 -0.02 -0.04 2.88 2.62 1og5B1 ASN 116 HB3 -0.12 -0.07 0.10 -0.04 2.79 2.67 1og5B1 ASN 116 HD21 -0.22 0.42 0.06 -0.04 7.03 7.25 1og5B1 ASN 116 HD22 -0.23 -0.05 -0.12 -0.04 7.74 7.30 1og5B1 GLY 117 H 0.04 0.22 0.13 -0.55 8.43 8.27 1og5B1 GLY 117 HA2 0.09 0.13 0.36 -0.51 4.01 4.08 1og5B1 GLY 117 HA3 0.05 0.03 0.36 -0.51 4.01 3.93 1og5B1 LYS 118 H 0.05 0.18 0.20 -0.55 8.42 8.30 1og5B1 LYS 118 HA 0.06 0.07 0.39 -0.75 4.32 4.09 1og5B1 LYS 118 HB2 0.03 0.03 0.14 -0.04 1.87 2.03 1og5B1 LYS 118 HB3 0.03 0.02 0.12 -0.04 1.79 1.91 1og5B1 LYS 118 HG2 0.02 -0.01 -0.18 -0.04 1.46 1.25 1og5B1 LYS 118 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 1og5B1 LYS 118 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1og5B1 LYS 118 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 1og5B1 LYS 118 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.90 1og5B1 LYS 118 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 1og5B1 LYS 119 H 0.06 0.15 -0.07 -0.55 8.42 8.01 1og5B1 LYS 119 HA -0.02 0.04 0.44 -0.75 4.32 4.03 1og5B1 LYS 119 HB2 0.03 -0.01 0.13 -0.04 1.87 1.97 1og5B1 LYS 119 HB3 0.06 0.07 0.12 -0.04 1.79 2.00 1og5B1 LYS 119 HG2 0.07 0.08 -0.15 -0.04 1.46 1.42 1og5B1 LYS 119 HG3 -0.01 -0.00 0.11 -0.04 1.46 1.51 1og5B1 LYS 119 HD2 0.08 -0.01 0.03 -0.04 1.69 1.75 1og5B1 LYS 119 HD3 0.14 -0.06 -0.05 -0.04 1.68 1.67 1og5B1 LYS 119 HE2 0.16 -0.09 0.07 -0.04 2.99 3.09 1og5B1 LYS 119 HE3 0.12 0.17 0.02 -0.04 2.99 3.26 1og5B1 TRP 120 H 0.25 0.36 -0.35 -0.55 7.97 7.68 1og5B1 TRP 120 HA 0.02 0.08 0.37 -0.75 4.62 4.34 1og5B1 TRP 120 HB2 -0.02 -0.08 -0.44 -0.04 3.23 2.65 1og5B1 TRP 120 HB3 -0.01 0.05 -0.25 -0.04 3.23 2.98 1og5B1 TRP 120 HD1 0.04 0.06 0.03 -0.04 7.22 7.31 1og5B1 TRP 120 HE1 0.03 -0.00 -0.05 -0.04 10.20 10.13 1og5B1 TRP 120 HE3 0.00 -0.06 -0.08 -0.04 7.59 7.41 1og5B1 TRP 120 HZ2 0.04 0.17 -0.10 -0.04 7.44 7.51 1og5B1 TRP 120 HZ3 0.01 -0.08 -0.04 -0.04 7.13 6.98 1og5B1 TRP 120 HH2 0.03 -0.08 -0.09 -0.04 7.19 7.02 1og5B1 LYS 121 H 0.13 0.53 -0.08 -0.55 8.42 8.44 1og5B1 LYS 121 HA -0.85 0.06 0.33 -0.75 4.32 3.10 1og5B1 LYS 121 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.93 1og5B1 LYS 121 HB3 -0.11 -0.01 -0.02 -0.04 1.79 1.61 1og5B1 LYS 121 HG2 -0.26 0.03 0.02 -0.04 1.46 1.21 1og5B1 LYS 121 HG3 0.17 -0.01 -0.06 -0.04 1.46 1.52 1og5B1 LYS 121 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 1og5B1 LYS 121 HD3 -0.08 -0.00 -0.00 -0.04 1.68 1.55 1og5B1 LYS 121 HE2 0.22 0.03 -0.01 -0.04 2.99 3.19 1og5B1 LYS 121 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.98 1og5B1 GLU 122 H -0.07 0.47 -0.37 -0.55 8.60 8.10 1og5B1 GLU 122 HA 0.02 0.07 0.49 -0.75 4.29 4.12 1og5B1 GLU 122 HB2 -0.04 0.09 0.14 -0.04 2.09 2.24 1og5B1 GLU 122 HB3 0.21 -0.06 0.02 -0.04 1.99 2.12 1og5B1 GLU 122 HG2 0.05 -0.03 -0.02 -0.04 2.34 2.30 1og5B1 GLU 122 HG3 0.02 0.15 0.08 -0.04 2.34 2.54 1og5B1 ILE 123 H -0.09 0.60 0.05 -0.55 8.25 8.26 1og5B1 ILE 123 HA 0.12 -0.01 0.45 -0.75 4.18 3.99 1og5B1 ILE 123 HB 0.04 0.17 0.19 -0.04 1.89 2.25 1og5B1 ILE 123 HG12 -0.55 -0.11 -0.02 -0.04 1.49 0.76 1og5B1 ILE 123 HG13 -0.35 0.04 0.11 -0.04 1.21 0.98 1og5B1 ILE 123 HG23 0.25 -0.04 -0.12 -0.04 0.93 0.98 1og5B1 ILE 123 HD13 -0.03 0.03 0.07 -0.04 0.88 0.90 1og5B1 ARG 124 H -0.21 0.79 -0.07 -0.55 8.46 8.42 1og5B1 ARG 124 HA 0.03 -0.02 0.45 -0.75 4.34 4.05 1og5B1 ARG 124 HB2 -0.54 0.04 0.06 -0.04 1.90 1.42 1og5B1 ARG 124 HB3 -0.67 0.06 0.05 -0.04 1.80 1.21 1og5B1 ARG 124 HG2 -0.08 -0.08 -0.10 -0.04 1.67 1.37 1og5B1 ARG 124 HG3 0.05 -0.06 0.01 -0.04 1.67 1.63 1og5B1 ARG 124 HD2 0.24 0.04 -0.02 -0.04 3.22 3.45 1og5B1 ARG 124 HD3 -0.55 -0.03 -0.04 -0.04 3.22 2.57 1og5B1 ARG 125 H -0.13 0.38 -0.23 -0.55 8.46 7.94 1og5B1 ARG 125 HA -0.05 0.01 0.32 -0.75 4.34 3.86 1og5B1 ARG 125 HB2 -0.09 0.38 0.26 -0.04 1.90 2.42 1og5B1 ARG 125 HB3 0.04 0.05 0.10 -0.04 1.80 1.95 1og5B1 ARG 125 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.58 1og5B1 ARG 125 HG3 -0.06 0.00 0.07 -0.04 1.67 1.63 1og5B1 ARG 125 HD2 -0.02 0.04 0.01 -0.04 3.22 3.21 1og5B1 ARG 125 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.13 1og5B1 PHE 126 H 0.27 0.45 -0.20 -0.55 8.34 8.31 1og5B1 PHE 126 HA 0.00 0.04 0.48 -0.75 4.62 4.38 1og5B1 PHE 126 HB2 0.09 0.01 0.08 -0.04 3.15 3.29 1og5B1 PHE 126 HB3 0.30 0.08 0.13 -0.04 3.06 3.53 1og5B1 PHE 126 HD2 0.01 0.03 -0.08 -0.04 7.28 7.20 1og5B1 PHE 126 HE2 -0.39 0.02 -0.09 -0.04 7.38 6.87 1og5B1 PHE 126 HZ -0.25 -0.12 -0.52 -0.04 7.32 6.39 1og5B1 SER 127 H 0.26 0.52 -0.18 -0.55 8.46 8.51 1og5B1 SER 127 HA 0.21 -0.01 0.43 -0.75 4.49 4.37 1og5B1 SER 127 HB2 0.17 0.15 0.19 -0.04 3.95 4.41 1og5B1 SER 127 HB3 0.22 -0.09 0.01 -0.04 3.93 4.03 1og5B1 LEU 128 H 0.01 0.60 -0.13 -0.55 8.37 8.31 1og5B1 LEU 128 HA -0.01 0.03 0.36 -0.75 4.35 3.97 1og5B1 LEU 128 HB2 -0.03 0.12 0.14 -0.04 1.64 1.83 1og5B1 LEU 128 HB3 -0.03 -0.06 -0.02 -0.04 1.64 1.50 1og5B1 LEU 128 HG 0.00 0.06 0.04 -0.04 1.64 1.71 1og5B1 LEU 128 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.79 1og5B1 LEU 128 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.88 1og5B1 MET 129 H -0.09 0.40 -0.25 -0.55 8.47 7.98 1og5B1 MET 129 HA -0.07 -0.01 0.40 -0.75 4.52 4.09 1og5B1 MET 129 HB2 -0.13 0.16 0.25 -0.04 2.15 2.39 1og5B1 MET 129 HB3 -0.16 0.01 0.03 -0.04 2.03 1.88 1og5B1 MET 129 HG2 -0.04 0.04 0.06 -0.04 2.63 2.65 1og5B1 MET 129 HG3 -0.05 -0.04 0.04 -0.04 2.56 2.48 1og5B1 MET 129 HE3 -0.02 -0.01 0.00 -0.04 2.10 2.03 1og5B1 THR 130 H -0.29 0.44 -0.16 -0.55 8.28 7.72 1og5B1 THR 130 HA -0.13 0.24 0.54 -0.75 4.39 4.29 1og5B1 THR 130 HB -0.20 -0.01 -0.01 -0.04 4.32 4.06 1og5B1 THR 130 HG23 -1.07 0.12 0.04 -0.04 1.22 0.27 1og5B1 LEU 131 H -0.04 0.37 -0.32 -0.55 8.37 7.84 1og5B1 LEU 131 HA 0.01 0.09 0.72 -0.75 4.35 4.41 1og5B1 LEU 131 HB2 -0.00 0.14 0.09 -0.04 1.64 1.82 1og5B1 LEU 131 HB3 -0.03 -0.15 0.10 -0.04 1.64 1.52 1og5B1 LEU 131 HG 0.10 0.06 -0.05 -0.04 1.64 1.72 1og5B1 LEU 131 HD13 -0.03 -0.04 -0.13 -0.04 0.93 0.69 1og5B1 LEU 131 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 1og5B1 ARG 132 H -0.04 0.25 -0.47 -0.55 8.46 7.66 1og5B1 ARG 132 HA -0.04 -0.02 0.41 -0.75 4.34 3.94 1og5B1 ARG 132 HB2 -0.01 0.17 0.04 -0.04 1.90 2.05 1og5B1 ARG 132 HB3 0.00 -0.16 0.01 -0.04 1.80 1.61 1og5B1 ARG 132 HG2 -0.02 -0.10 0.04 -0.04 1.67 1.55 1og5B1 ARG 132 HG3 -0.04 0.33 0.15 -0.04 1.67 2.07 1og5B1 ARG 132 HD2 -0.00 -0.10 0.01 -0.04 3.22 3.09 1og5B1 ARG 132 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.13 1og5B1 ASN 133 H -0.05 0.12 0.13 -0.55 8.53 8.18 1og5B1 ASN 133 HA -0.16 -0.01 0.43 -0.75 4.76 4.27 1og5B1 ASN 133 HB2 -0.12 0.05 0.17 -0.04 2.88 2.94 1og5B1 ASN 133 HB3 -0.13 0.06 0.08 -0.04 2.79 2.75 1og5B1 ASN 133 HD21 -0.39 -0.07 0.02 -0.04 7.03 6.54 1og5B1 ASN 133 HD22 -0.29 0.10 -0.01 -0.04 7.74 7.50 1og5B1 PHE 134 H 0.10 0.11 -0.32 -0.55 8.34 7.67 1og5B1 PHE 134 HA -0.01 0.27 0.71 -0.75 4.62 4.84 1og5B1 PHE 134 HB2 -0.02 -0.06 0.08 -0.04 3.15 3.11 1og5B1 PHE 134 HB3 -0.02 0.10 0.14 -0.04 3.06 3.24 1og5B1 PHE 134 HD2 -0.01 0.11 -0.11 -0.04 7.28 7.23 1og5B1 PHE 134 HE2 -0.01 0.05 -0.02 -0.04 7.38 7.35 1og5B1 PHE 134 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 1og5B1 GLY 135 H 0.01 0.50 -0.38 -0.55 8.43 8.01 1og5B1 GLY 135 HA2 0.02 0.08 0.61 -0.51 4.01 4.21 1og5B1 GLY 135 HA3 -0.01 0.10 0.28 -0.51 4.01 3.87 1og5B1 MET 136 H 0.04 0.15 -0.29 -0.55 8.47 7.83 1og5B1 MET 136 HA 0.02 0.06 0.59 -0.75 4.52 4.43 1og5B1 MET 136 HB2 0.05 -0.13 -0.18 -0.04 2.15 1.85 1og5B1 MET 136 HB3 0.01 0.08 -0.24 -0.04 2.03 1.84 1og5B1 MET 136 HG2 0.03 0.01 -0.04 -0.04 2.63 2.60 1og5B1 MET 136 HG3 0.06 0.06 -0.08 -0.04 2.56 2.55 1og5B1 MET 136 HE3 0.05 0.01 0.06 -0.04 2.10 2.17 1og5B1 GLY 137 H 0.04 0.11 -0.09 -0.55 8.43 7.95 1og5B1 GLY 137 HA2 0.03 0.01 0.30 -0.51 4.01 3.84 1og5B1 GLY 137 HA3 0.03 0.26 0.74 -0.51 4.01 4.53 1og5B1 LYS 138 H 0.03 0.15 0.17 -0.55 8.42 8.22 1og5B1 LYS 138 HA 0.09 0.09 0.44 -0.75 4.32 4.18 1og5B1 LYS 138 HB2 0.03 0.01 0.08 -0.04 1.87 1.94 1og5B1 LYS 138 HB3 0.04 -0.02 0.09 -0.04 1.79 1.85 1og5B1 LYS 138 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1og5B1 LYS 138 HG3 0.00 0.04 0.08 -0.04 1.46 1.55 1og5B1 LYS 138 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 1og5B1 LYS 138 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 1og5B1 LYS 138 HE2 -0.01 0.04 0.03 -0.04 2.99 3.00 1og5B1 LYS 138 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 1og5B1 ARG 139 H 0.06 0.13 -0.07 -0.55 8.46 8.02 1og5B1 ARG 139 HA 0.07 0.04 0.73 -0.75 4.34 4.43 1og5B1 ARG 139 HB2 0.02 -0.03 0.10 -0.04 1.90 1.95 1og5B1 ARG 139 HB3 0.02 0.11 0.03 -0.04 1.80 1.92 1og5B1 ARG 139 HG2 0.00 0.06 -0.03 -0.04 1.67 1.66 1og5B1 ARG 139 HG3 0.02 -0.11 0.12 -0.04 1.67 1.66 1og5B1 ARG 139 HD2 0.02 -0.04 -0.00 -0.04 3.22 3.15 1og5B1 ARG 139 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 1og5B1 SER 140 H -0.05 0.03 0.19 -0.55 8.46 8.08 1og5B1 SER 140 HA -0.36 0.52 0.96 -0.75 4.49 4.85 1og5B1 SER 140 HB2 -0.77 -0.09 0.08 -0.04 3.95 3.13 1og5B1 SER 140 HB3 -1.13 0.13 0.04 -0.04 3.93 2.93 1og5B1 ILE 141 H -0.24 0.64 0.36 -0.55 8.25 8.46 1og5B1 ILE 141 HA -0.08 0.14 0.39 -0.75 4.18 3.88 1og5B1 ILE 141 HB -0.13 -0.14 0.16 -0.04 1.89 1.74 1og5B1 ILE 141 HG12 -0.10 0.16 0.06 -0.04 1.49 1.58 1og5B1 ILE 141 HG13 -0.07 0.17 -0.14 -0.04 1.21 1.13 1og5B1 ILE 141 HG23 -0.08 -0.01 -0.09 -0.04 0.93 0.71 1og5B1 ILE 141 HD13 -0.04 0.01 0.00 -0.04 0.88 0.81 1og5B1 GLU 142 H -0.20 0.11 -0.08 -0.55 8.60 7.89 1og5B1 GLU 142 HA -0.08 0.07 0.29 -0.75 4.29 3.81 1og5B1 GLU 142 HB2 -0.11 0.02 0.11 -0.04 2.09 2.07 1og5B1 GLU 142 HB3 -0.15 0.00 0.09 -0.04 1.99 1.89 1og5B1 GLU 142 HG2 -0.04 0.07 -0.21 -0.04 2.34 2.13 1og5B1 GLU 142 HG3 -0.04 0.01 0.04 -0.04 2.34 2.31 1og5B1 ASP 143 H -0.11 0.11 -0.29 -0.55 8.40 7.56 1og5B1 ASP 143 HA -0.01 0.04 0.34 -0.75 4.63 4.24 1og5B1 ASP 143 HB2 -0.03 -0.08 0.15 -0.04 2.71 2.71 1og5B1 ASP 143 HB3 -0.02 0.15 0.10 -0.04 2.70 2.88 1og5B1 ARG 144 H -0.04 0.44 -0.27 -0.55 8.46 8.04 1og5B1 ARG 144 HA 0.01 0.02 0.43 -0.75 4.34 4.05 1og5B1 ARG 144 HB2 -0.02 0.16 0.21 -0.04 1.90 2.20 1og5B1 ARG 144 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 1og5B1 ARG 144 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.60 1og5B1 ARG 144 HG3 -0.02 0.19 -0.00 -0.04 1.67 1.79 1og5B1 ARG 144 HD2 -0.02 -0.07 -0.05 -0.04 3.22 3.04 1og5B1 ARG 144 HD3 0.00 0.02 -0.24 -0.04 3.22 2.97 1og5B1 VAL 145 H -0.02 0.53 -0.04 -0.55 8.24 8.16 1og5B1 VAL 145 HA 0.09 0.02 0.29 -0.75 4.13 3.78 1og5B1 VAL 145 HB -0.06 0.07 0.07 -0.04 2.12 2.17 1og5B1 VAL 145 HG13 -0.28 -0.02 -0.22 -0.04 0.97 0.41 1og5B1 VAL 145 HG23 -0.07 0.04 -0.04 -0.04 0.95 0.84 1og5B1 GLN 146 H 0.02 0.53 -0.17 -0.55 8.47 8.30 1og5B1 GLN 146 HA 0.07 0.05 0.42 -0.75 4.36 4.15 1og5B1 GLN 146 HB2 0.02 0.07 0.12 -0.04 2.15 2.32 1og5B1 GLN 146 HB3 0.04 0.00 0.04 -0.04 2.02 2.06 1og5B1 GLN 146 HG2 0.03 0.00 0.00 -0.04 2.40 2.39 1og5B1 GLN 146 HG3 0.00 0.27 -0.02 -0.04 2.39 2.61 1og5B1 GLN 146 HE21 0.03 -0.07 -0.03 -0.04 6.97 6.87 1og5B1 GLN 146 HE22 0.04 0.24 0.02 -0.04 7.69 7.95 1og5B1 GLU 147 H 0.04 0.51 -0.17 -0.55 8.60 8.44 1og5B1 GLU 147 HA 0.02 0.01 0.41 -0.75 4.29 3.98 1og5B1 GLU 147 HB2 0.01 0.06 0.17 -0.04 2.09 2.29 1og5B1 GLU 147 HB3 0.02 0.14 0.18 -0.04 1.99 2.29 1og5B1 GLU 147 HG2 -0.02 -0.05 -0.11 -0.04 2.34 2.12 1og5B1 GLU 147 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.33 1og5B1 GLU 148 H 0.10 0.47 -0.20 -0.55 8.60 8.43 1og5B1 GLU 148 HA 0.03 -0.02 0.33 -0.75 4.29 3.88 1og5B1 GLU 148 HB2 0.16 0.10 0.08 -0.04 2.09 2.39 1og5B1 GLU 148 HB3 0.42 0.10 0.05 -0.04 1.99 2.53 1og5B1 GLU 148 HG2 0.21 0.16 0.03 -0.04 2.34 2.70 1og5B1 GLU 148 HG3 0.03 -0.08 -0.01 -0.04 2.34 2.24 1og5B1 ALA 149 H 0.25 0.50 -0.23 -0.55 8.40 8.37 1og5B1 ALA 149 HA 0.14 -0.02 0.36 -0.75 4.34 4.06 1og5B1 ALA 149 HB3 0.24 0.05 0.05 -0.04 1.41 1.72 1og5B1 ARG 150 H 0.07 0.50 -0.16 -0.55 8.46 8.32 1og5B1 ARG 150 HA 0.03 0.06 0.36 -0.75 4.34 4.04 1og5B1 ARG 150 HB2 0.03 0.15 0.20 -0.04 1.90 2.23 1og5B1 ARG 150 HB3 0.01 -0.05 -0.00 -0.04 1.80 1.72 1og5B1 ARG 150 HG2 0.01 0.00 0.05 -0.04 1.67 1.69 1og5B1 ARG 150 HG3 0.03 0.02 0.05 -0.04 1.67 1.73 1og5B1 ARG 150 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 1og5B1 ARG 150 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.16 1og5B1 CYS 151 H 0.01 0.46 -0.19 -0.55 8.50 8.23 1og5B1 CYS 151 HA -0.01 0.00 0.44 -0.75 4.58 4.26 1og5B1 CYS 151 HB2 -0.06 0.15 0.14 -0.04 2.97 3.16 1og5B1 CYS 151 HB3 -0.21 -0.11 0.04 -0.04 2.97 2.64 1og5B1 LEU 152 H 0.01 0.62 -0.10 -0.55 8.37 8.35 1og5B1 LEU 152 HA 0.02 -0.04 0.37 -0.75 4.35 3.94 1og5B1 LEU 152 HB2 -0.20 0.15 0.15 -0.04 1.64 1.69 1og5B1 LEU 152 HB3 -0.09 0.12 0.07 -0.04 1.64 1.70 1og5B1 LEU 152 HG -0.38 -0.06 -0.01 -0.04 1.64 1.16 1og5B1 LEU 152 HD13 -0.43 0.01 -0.05 -0.04 0.93 0.42 1og5B1 LEU 152 HD23 -0.22 -0.02 -0.10 -0.04 0.89 0.51 1og5B1 VAL 153 H 0.04 0.53 -0.18 -0.55 8.24 8.08 1og5B1 VAL 153 HA 0.22 0.02 0.31 -0.75 4.13 3.92 1og5B1 VAL 153 HB 0.05 0.14 0.13 -0.04 2.12 2.40 1og5B1 VAL 153 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 1og5B1 VAL 153 HG23 0.08 0.07 -0.06 -0.04 0.95 1.00 1og5B1 GLU 154 H 0.05 0.43 -0.17 -0.55 8.60 8.37 1og5B1 GLU 154 HA 0.07 0.04 0.43 -0.75 4.29 4.07 1og5B1 GLU 154 HB2 0.03 0.04 0.13 -0.04 2.09 2.25 1og5B1 GLU 154 HB3 0.03 0.11 0.22 -0.04 1.99 2.31 1og5B1 GLU 154 HG2 0.01 -0.05 0.00 -0.04 2.34 2.26 1og5B1 GLU 154 HG3 0.04 -0.02 -0.20 -0.04 2.34 2.12 1og5B1 GLU 155 H 0.07 0.59 -0.15 -0.55 8.60 8.57 1og5B1 GLU 155 HA 0.05 -0.01 0.45 -0.75 4.29 4.02 1og5B1 GLU 155 HB2 0.02 0.19 0.20 -0.04 2.09 2.46 1og5B1 GLU 155 HB3 -0.03 -0.07 -0.02 -0.04 1.99 1.83 1og5B1 GLU 155 HG2 0.26 0.09 0.07 -0.04 2.34 2.72 1og5B1 GLU 155 HG3 0.33 -0.06 0.03 -0.04 2.34 2.60 1og5B1 LEU 156 H -0.09 0.57 -0.08 -0.55 8.37 8.23 1og5B1 LEU 156 HA -0.37 -0.02 0.45 -0.75 4.35 3.65 1og5B1 LEU 156 HB2 -0.29 0.16 0.11 -0.04 1.64 1.58 1og5B1 LEU 156 HB3 -1.20 -0.03 0.03 -0.04 1.64 0.40 1og5B1 LEU 156 HG -0.38 0.08 0.03 -0.04 1.64 1.33 1og5B1 LEU 156 HD13 -0.39 -0.01 -0.13 -0.04 0.93 0.36 1og5B1 LEU 156 HD23 -1.37 -0.03 -0.03 -0.04 0.89 -0.58 1og5B1 ARG 157 H 0.09 0.41 -0.40 -0.55 8.46 8.01 1og5B1 ARG 157 HA 0.22 0.05 0.48 -0.75 4.34 4.33 1og5B1 ARG 157 HB2 0.18 0.18 0.21 -0.04 1.90 2.43 1og5B1 ARG 157 HB3 0.10 0.00 0.10 -0.04 1.80 1.96 1og5B1 ARG 157 HG2 0.14 -0.06 0.10 -0.04 1.67 1.82 1og5B1 ARG 157 HG3 0.28 0.03 0.06 -0.04 1.67 2.01 1og5B1 ARG 157 HD2 0.07 -0.04 0.03 -0.04 3.22 3.24 1og5B1 ARG 157 HD3 0.06 -0.04 0.02 -0.04 3.22 3.22 1og5B1 LYS 158 H 0.02 0.33 -0.22 -0.55 8.42 8.00 1og5B1 LYS 158 HA 0.03 -0.00 0.31 -0.75 4.32 3.91 1og5B1 LYS 158 HB2 0.02 0.26 0.19 -0.04 1.87 2.29 1og5B1 LYS 158 HB3 0.03 -0.08 0.09 -0.04 1.79 1.78 1og5B1 LYS 158 HG2 0.04 -0.04 0.05 -0.04 1.46 1.47 1og5B1 LYS 158 HG3 0.04 0.10 0.08 -0.04 1.46 1.65 1og5B1 LYS 158 HD2 0.05 -0.01 0.02 -0.04 1.69 1.72 1og5B1 LYS 158 HD3 0.04 -0.03 0.02 -0.04 1.68 1.66 1og5B1 LYS 158 HE2 0.07 -0.02 -0.03 -0.04 2.99 2.97 1og5B1 LYS 158 HE3 0.06 -0.07 -0.02 -0.04 2.99 2.92 1og5B1 THR 159 H -0.03 0.30 -0.55 -0.55 8.28 7.45 1og5B1 THR 159 HA 0.01 0.01 0.38 -0.75 4.39 4.03 1og5B1 THR 159 HB 0.02 0.03 0.12 -0.04 4.32 4.45 1og5B1 THR 159 HG23 -0.10 -0.02 0.08 -0.04 1.22 1.15 1og5B1 LYS 160 H 0.04 0.47 -0.29 -0.55 8.42 8.08 1og5B1 LYS 160 HA 0.06 0.09 0.37 -0.75 4.32 4.09 1og5B1 LYS 160 HB2 0.03 0.02 0.17 -0.04 1.87 2.05 1og5B1 LYS 160 HB3 0.04 -0.07 0.14 -0.04 1.79 1.86 1og5B1 LYS 160 HG2 0.03 0.21 -0.43 -0.04 1.46 1.23 1og5B1 LYS 160 HG3 0.02 -0.05 -0.14 -0.04 1.46 1.26 1og5B1 LYS 160 HD2 0.04 -0.01 0.03 -0.04 1.69 1.71 1og5B1 LYS 160 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 1og5B1 LYS 160 HE2 0.03 -0.02 0.02 -0.04 2.99 2.97 1og5B1 LYS 160 HE3 0.02 -0.07 0.01 -0.04 2.99 2.92 1og5B1 ALA 161 H 0.06 0.20 -0.05 -0.55 8.40 8.06 1og5B1 ALA 161 HA 0.06 -0.07 0.10 -0.75 4.34 3.67 1og5B1 ALA 161 HB3 0.06 0.03 -0.04 -0.04 1.41 1.42 1og5B1 SER 162 H 0.04 0.30 -0.45 -0.55 8.46 7.81 1og5B1 SER 162 HA 0.02 0.12 0.84 -0.75 4.49 4.71 1og5B1 SER 162 HB2 0.02 -0.09 0.08 -0.04 3.95 3.92 1og5B1 SER 162 HB3 0.02 0.03 0.03 -0.04 3.93 3.97 1og5B1 PRO 163 HA -0.01 -0.02 0.18 -0.51 4.44 4.07 1og5B1 PRO 163 HB2 0.01 0.00 0.04 -0.04 2.28 2.30 1og5B1 PRO 163 HB3 0.01 -0.04 0.02 -0.04 2.02 1.96 1og5B1 PRO 163 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 1og5B1 PRO 163 HG3 -0.00 0.02 0.02 -0.04 2.03 2.03 1og5B1 PRO 163 HD2 0.01 0.09 0.18 -0.04 3.68 3.92 1og5B1 PRO 163 HD3 0.01 0.19 0.19 -0.04 3.65 3.99 1og5B1 CYS 164 H -0.03 0.05 0.29 -0.55 8.50 8.26 1og5B1 CYS 164 HA 0.01 0.05 0.72 -0.75 4.58 4.61 1og5B1 CYS 164 HB2 0.07 0.21 -0.02 -0.04 2.97 3.20 1og5B1 CYS 164 HB3 0.13 0.19 0.13 -0.04 2.97 3.37 1og5B1 ASP 165 H -0.01 0.21 0.14 -0.55 8.40 8.18 1og5B1 ASP 165 HA -0.33 0.34 0.86 -0.75 4.63 4.75 1og5B1 ASP 165 HB2 0.07 0.04 0.12 -0.04 2.71 2.90 1og5B1 ASP 165 HB3 0.03 -0.03 0.24 -0.04 2.70 2.91 1og5B1 PRO 166 HA -0.01 0.04 0.36 -0.51 4.44 4.31 1og5B1 PRO 166 HB2 0.07 -0.01 0.01 -0.04 2.28 2.31 1og5B1 PRO 166 HB3 0.23 0.08 0.00 -0.04 2.02 2.29 1og5B1 PRO 166 HG2 -0.19 0.02 -0.05 -0.04 2.03 1.77 1og5B1 PRO 166 HG3 -0.05 0.10 -0.03 -0.04 2.03 2.01 1og5B1 PRO 166 HD2 -0.61 0.18 0.30 -0.04 3.68 3.52 1og5B1 PRO 166 HD3 -0.24 0.39 0.21 -0.04 3.65 3.96 1og5B1 THR 167 H -0.09 0.13 -0.51 -0.55 8.28 7.25 1og5B1 THR 167 HA -0.03 0.09 0.20 -0.75 4.39 3.90 1og5B1 THR 167 HB 0.04 -0.03 0.04 -0.04 4.32 4.33 1og5B1 THR 167 HG23 0.03 0.01 -0.11 -0.04 1.22 1.12 1og5B1 PHE 168 H 0.13 0.19 -0.15 -0.55 8.34 7.95 1og5B1 PHE 168 HA -0.06 0.10 0.39 -0.75 4.62 4.29 1og5B1 PHE 168 HB2 -0.05 0.02 0.07 -0.04 3.15 3.15 1og5B1 PHE 168 HB3 -0.07 0.01 0.10 -0.04 3.06 3.06 1og5B1 PHE 168 HD2 -0.07 0.01 -0.05 -0.04 7.28 7.12 1og5B1 PHE 168 HE2 -0.06 0.02 -0.04 -0.04 7.38 7.25 1og5B1 PHE 168 HZ 0.01 0.04 -0.02 -0.04 7.32 7.30 1og5B1 ILE 169 H -0.04 0.16 -0.04 -0.55 8.25 7.78 1og5B1 ILE 169 HA -0.52 0.03 0.45 -0.75 4.18 3.39 1og5B1 ILE 169 HB -0.16 0.04 0.11 -0.04 1.89 1.83 1og5B1 ILE 169 HG12 -0.15 0.01 -0.01 -0.04 1.49 1.30 1og5B1 ILE 169 HG13 -0.01 -0.08 0.04 -0.04 1.21 1.12 1og5B1 ILE 169 HG23 -0.29 0.01 -0.15 -0.04 0.93 0.46 1og5B1 ILE 169 HD13 -0.09 0.03 -0.05 -0.04 0.88 0.73 1og5B1 LEU 170 H -0.14 0.58 -0.13 -0.55 8.37 8.13 1og5B1 LEU 170 HA -0.17 -0.00 0.34 -0.75 4.35 3.77 1og5B1 LEU 170 HB2 -0.05 0.23 -0.00 -0.04 1.64 1.78 1og5B1 LEU 170 HB3 -0.02 0.02 -0.06 -0.04 1.64 1.55 1og5B1 LEU 170 HG 0.02 -0.04 -0.08 -0.04 1.64 1.51 1og5B1 LEU 170 HD13 -0.07 -0.01 -0.08 -0.04 0.93 0.74 1og5B1 LEU 170 HD23 0.08 -0.00 -0.19 -0.04 0.89 0.74 1og5B1 GLY 171 H -0.21 0.27 -0.58 -0.55 8.43 7.37 1og5B1 GLY 171 HA2 -0.06 0.02 0.50 -0.51 4.01 3.96 1og5B1 GLY 171 HA3 -0.13 0.06 0.33 -0.51 4.01 3.76 1og5B1 CYS 172 H -0.42 0.44 -0.06 -0.55 8.50 7.91 1og5B1 CYS 172 HA 0.03 -0.01 0.39 -0.75 4.58 4.23 1og5B1 CYS 172 HB2 -0.80 0.13 0.14 -0.04 2.97 2.41 1og5B1 CYS 172 HB3 -0.07 -0.10 0.02 -0.04 2.97 2.79 1og5B1 ALA 173 H -0.22 0.39 -0.13 -0.55 8.40 7.89 1og5B1 ALA 173 HA 0.08 -0.01 0.37 -0.75 4.34 4.02 1og5B1 ALA 173 HB3 -0.48 0.04 0.04 -0.04 1.41 0.97 1og5B1 PRO 174 HA 0.24 0.01 0.40 -0.51 4.44 4.58 1og5B1 PRO 174 HB2 0.10 0.08 0.14 -0.04 2.28 2.57 1og5B1 PRO 174 HB3 0.14 0.04 0.15 -0.04 2.02 2.31 1og5B1 PRO 174 HG2 0.10 0.07 0.03 -0.04 2.03 2.19 1og5B1 PRO 174 HG3 0.27 -0.04 -0.02 -0.04 2.03 2.19 1og5B1 PRO 174 HD2 0.02 0.27 -0.16 -0.04 3.68 3.77 1og5B1 PRO 174 HD3 -0.04 0.14 0.07 -0.04 3.65 3.78 1og5B1 CYS 175 H 0.15 0.39 -0.26 -0.55 8.50 8.23 1og5B1 CYS 175 HA 0.23 0.04 0.38 -0.75 4.58 4.47 1og5B1 CYS 175 HB2 0.11 0.11 0.12 -0.04 2.97 3.26 1og5B1 CYS 175 HB3 0.27 0.11 0.14 -0.04 2.97 3.45 1og5B1 ASN 176 H 0.34 0.72 -0.11 -0.55 8.53 8.94 1og5B1 ASN 176 HA 0.38 -0.08 0.37 -0.75 4.76 4.68 1og5B1 ASN 176 HB2 0.30 0.36 0.17 -0.04 2.88 3.67 1og5B1 ASN 176 HB3 0.13 0.03 0.01 -0.04 2.79 2.92 1og5B1 ASN 176 HD21 -0.51 0.52 0.03 -0.04 7.03 7.03 1og5B1 ASN 176 HD22 0.02 -0.00 -0.05 -0.04 7.74 7.67 1og5B1 VAL 177 H 0.17 0.42 -0.35 -0.55 8.24 7.94 1og5B1 VAL 177 HA 0.07 0.01 0.31 -0.75 4.13 3.77 1og5B1 VAL 177 HB 0.10 0.24 0.14 -0.04 2.12 2.56 1og5B1 VAL 177 HG13 0.01 -0.03 -0.15 -0.04 0.97 0.75 1og5B1 VAL 177 HG23 0.25 0.09 -0.01 -0.04 0.95 1.24 1og5B1 ILE 178 H 0.02 0.47 -0.15 -0.55 8.25 8.05 1og5B1 ILE 178 HA -0.22 0.01 0.39 -0.75 4.18 3.61 1og5B1 ILE 178 HB -0.25 0.16 0.10 -0.04 1.89 1.87 1og5B1 ILE 178 HG12 -0.27 0.07 -0.12 -0.04 1.49 1.13 1og5B1 ILE 178 HG13 -0.19 -0.08 -0.03 -0.04 1.21 0.87 1og5B1 ILE 178 HG23 -1.16 -0.04 -0.24 -0.04 0.93 -0.54 1og5B1 ILE 178 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.81 1og5B1 CYS 179 H 0.14 0.52 -0.19 -0.55 8.50 8.42 1og5B1 CYS 179 HA -0.10 -0.02 0.38 -0.75 4.58 4.08 1og5B1 CYS 179 HB2 0.30 0.13 0.22 -0.04 2.97 3.59 1og5B1 CYS 179 HB3 0.36 0.01 0.04 -0.04 2.97 3.35 1og5B1 SER 180 H 0.01 0.64 -0.20 -0.55 8.46 8.36 1og5B1 SER 180 HA -0.03 0.04 -0.25 -0.75 4.49 3.50 1og5B1 SER 180 HB2 -0.02 -0.09 -0.05 -0.04 3.95 3.75 1og5B1 SER 180 HB3 0.00 0.15 0.07 -0.04 3.93 4.11 1og5B1 ILE 181 H -0.09 0.33 -0.39 -0.55 8.25 7.54 1og5B1 ILE 181 HA 0.01 0.13 0.62 -0.75 4.18 4.18 1og5B1 ILE 181 HB -0.16 0.06 0.16 -0.04 1.89 1.91 1og5B1 ILE 181 HG12 -0.03 -0.02 0.01 -0.04 1.49 1.41 1og5B1 ILE 181 HG13 -0.04 0.17 -0.00 -0.04 1.21 1.29 1og5B1 ILE 181 HG23 -0.06 -0.02 -0.09 -0.04 0.93 0.72 1og5B1 ILE 181 HD13 -0.07 -0.03 -0.08 -0.04 0.88 0.65 1og5B1 ILE 182 H -0.23 0.53 -0.08 -0.55 8.25 7.92 1og5B1 ILE 182 HA 0.13 -0.09 0.92 -0.75 4.18 4.39 1og5B1 ILE 182 HB -0.65 0.11 0.10 -0.04 1.89 1.41 1og5B1 ILE 182 HG12 -0.31 -0.07 -0.05 -0.04 1.49 1.01 1og5B1 ILE 182 HG13 -0.42 0.17 0.00 -0.04 1.21 0.92 1og5B1 ILE 182 HG23 0.11 -0.03 -0.05 -0.04 0.93 0.92 1og5B1 ILE 182 HD13 -0.53 -0.03 -0.01 -0.04 0.88 0.27 1og5B1 PHE 183 H -0.11 0.80 0.16 -0.55 8.34 8.64 1og5B1 PHE 183 HA 0.21 0.12 0.86 -0.75 4.62 5.06 1og5B1 PHE 183 HB2 -0.08 0.22 0.03 -0.04 3.15 3.28 1og5B1 PHE 183 HB3 -0.00 -0.07 0.13 -0.04 3.06 3.08 1og5B1 PHE 183 HD2 0.11 0.05 -0.14 -0.04 7.28 7.27 1og5B1 PHE 183 HE2 0.48 -0.03 -0.05 -0.04 7.38 7.74 1og5B1 PHE 183 HZ 0.41 -0.01 -0.07 -0.04 7.32 7.61 1og5B1 HIS 184 H 0.16 0.17 -0.32 -0.55 8.41 7.88 1og5B1 HIS 184 HA 0.06 0.25 0.37 -0.75 4.63 4.55 1og5B1 HIS 184 HB2 0.05 0.09 0.00 -0.04 3.26 3.37 1og5B1 HIS 184 HB3 0.11 -0.12 -0.37 -0.04 3.20 2.77 1og5B1 HIS 184 HD2 0.01 -0.04 -0.41 -0.04 6.97 6.48 1og5B1 HIS 184 HE1 -0.02 -0.03 -0.00 -0.04 7.75 7.65 1og5B1 LYS 185 H -0.32 0.22 -0.51 -0.55 8.42 7.26 1og5B1 LYS 185 HA -0.03 0.25 1.19 -0.75 4.32 4.98 1og5B1 LYS 185 HB2 -0.39 -0.01 0.03 -0.04 1.87 1.46 1og5B1 LYS 185 HB3 -0.22 0.08 -0.05 -0.04 1.79 1.56 1og5B1 LYS 185 HG2 -0.02 -0.01 0.06 -0.04 1.46 1.44 1og5B1 LYS 185 HG3 0.11 0.08 -0.02 -0.04 1.46 1.59 1og5B1 LYS 185 HD2 0.23 0.00 -0.02 -0.04 1.69 1.86 1og5B1 LYS 185 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.58 1og5B1 LYS 185 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1og5B1 LYS 185 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.98 1og5B1 ARG 186 H -0.11 0.13 0.12 -0.55 8.46 8.05 1og5B1 ARG 186 HA -0.16 0.09 0.59 -0.75 4.34 4.11 1og5B1 ARG 186 HB2 -0.10 0.02 0.06 -0.04 1.90 1.83 1og5B1 ARG 186 HB3 -0.06 0.04 0.05 -0.04 1.80 1.78 1og5B1 ARG 186 HG2 -0.08 -0.03 0.03 -0.04 1.67 1.55 1og5B1 ARG 186 HG3 -0.14 -0.02 -0.35 -0.04 1.67 1.12 1og5B1 ARG 186 HD2 -0.06 0.01 -0.08 -0.04 3.22 3.05 1og5B1 ARG 186 HD3 -0.10 -0.02 -0.10 -0.04 3.22 2.96 1og5B1 PHE 187 H -0.09 0.13 0.11 -0.55 8.34 7.94 1og5B1 PHE 187 HA -0.06 0.19 0.84 -0.75 4.62 4.83 1og5B1 PHE 187 HB2 -0.42 0.02 -0.01 -0.04 3.15 2.70 1og5B1 PHE 187 HB3 -0.04 -0.05 0.11 -0.04 3.06 3.03 1og5B1 PHE 187 HD2 0.22 -0.01 -0.01 -0.04 7.28 7.43 1og5B1 PHE 187 HE2 0.45 0.01 -0.05 -0.04 7.38 7.75 1og5B1 PHE 187 HZ 0.13 0.03 -0.06 -0.04 7.32 7.38 1og5B1 ASP 188 H 0.09 0.07 0.19 -0.55 8.40 8.20 1og5B1 ASP 188 HA -0.23 0.19 0.54 -0.75 4.63 4.37 1og5B1 ASP 188 HB2 -0.02 0.12 0.13 -0.04 2.71 2.90 1og5B1 ASP 188 HB3 0.04 -0.15 0.15 -0.04 2.70 2.70 1og5B1 TYR 189 H -0.20 0.22 0.12 -0.55 8.29 7.89 1og5B1 TYR 189 HA -0.01 0.12 0.35 -0.75 4.56 4.27 1og5B1 TYR 189 HB2 0.05 0.01 0.06 -0.04 3.06 3.14 1og5B1 TYR 189 HB3 0.14 0.03 0.14 -0.04 2.98 3.25 1og5B1 TYR 189 HD2 -0.17 0.00 -0.05 -0.04 7.15 6.89 1og5B1 TYR 189 HE2 -0.10 0.08 -0.21 -0.04 6.85 6.57 1og5B1 LYS 190 H 0.14 -0.14 -0.81 -0.55 8.42 7.05 1og5B1 LYS 190 HA 0.20 0.26 0.82 -0.75 4.32 4.84 1og5B1 LYS 190 HB2 0.11 -0.06 -0.10 -0.04 1.87 1.79 1og5B1 LYS 190 HB3 0.08 -0.01 -0.06 -0.04 1.79 1.76 1og5B1 LYS 190 HG2 0.08 0.01 -0.03 -0.04 1.46 1.47 1og5B1 LYS 190 HG3 0.09 0.00 0.06 -0.04 1.46 1.57 1og5B1 LYS 190 HD2 0.21 0.28 -0.32 -0.04 1.69 1.82 1og5B1 LYS 190 HD3 0.14 -0.03 -0.17 -0.04 1.68 1.58 1og5B1 LYS 190 HE2 0.08 -0.01 0.00 -0.04 2.99 3.03 1og5B1 LYS 190 HE3 0.13 0.02 -0.04 -0.04 2.99 3.07 1og5B1 ASP 191 H 0.14 0.22 -0.03 -0.55 8.40 8.17 1og5B1 ASP 191 HA 0.08 0.07 0.46 -0.75 4.63 4.48 1og5B1 ASP 191 HB2 0.13 -0.03 0.21 -0.04 2.71 2.98 1og5B1 ASP 191 HB3 0.14 0.06 0.19 -0.04 2.70 3.05 1og5B1 GLN 192 H 0.04 0.18 0.22 -0.55 8.47 8.36 1og5B1 GLN 192 HA 0.02 0.13 0.38 -0.75 4.36 4.14 1og5B1 GLN 192 HB2 0.02 0.08 0.15 -0.04 2.15 2.36 1og5B1 GLN 192 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 1og5B1 GLN 192 HG2 0.01 0.04 0.00 -0.04 2.40 2.40 1og5B1 GLN 192 HG3 -0.01 -0.03 -0.08 -0.04 2.39 2.23 1og5B1 GLN 192 HE21 -0.03 0.05 -0.03 -0.04 6.97 6.92 1og5B1 GLN 192 HE22 -0.04 -0.09 0.03 -0.04 7.69 7.55 1og5B1 GLN 193 H -0.05 0.08 -0.16 -0.55 8.47 7.79 1og5B1 GLN 193 HA -0.16 0.10 0.35 -0.75 4.36 3.90 1og5B1 GLN 193 HB2 -0.40 -0.07 0.06 -0.04 2.15 1.70 1og5B1 GLN 193 HB3 -0.25 0.08 -0.01 -0.04 2.02 1.80 1og5B1 GLN 193 HG2 0.08 0.04 0.04 -0.04 2.40 2.52 1og5B1 GLN 193 HG3 0.02 -0.07 0.06 -0.04 2.39 2.36 1og5B1 GLN 193 HE21 0.16 0.06 0.00 -0.04 6.97 7.14 1og5B1 GLN 193 HE22 0.11 -0.04 0.02 -0.04 7.69 7.74 1og5B1 PHE 194 H -0.17 0.09 -0.31 -0.55 8.34 7.41 1og5B1 PHE 194 HA -0.36 0.04 0.28 -0.75 4.62 3.82 1og5B1 PHE 194 HB2 -0.26 -0.10 0.03 -0.04 3.15 2.78 1og5B1 PHE 194 HB3 -0.04 0.26 0.04 -0.04 3.06 3.28 1og5B1 PHE 194 HD2 0.20 0.01 -0.13 -0.04 7.28 7.32 1og5B1 PHE 194 HE2 0.17 -0.00 -0.13 -0.04 7.38 7.38 1og5B1 PHE 194 HZ 0.10 0.13 0.07 -0.04 7.32 7.58 1og5B1 LEU 195 H 0.05 0.42 -0.16 -0.55 8.37 8.12 1og5B1 LEU 195 HA -0.17 0.04 0.32 -0.75 4.35 3.79 1og5B1 LEU 195 HB2 -0.00 0.04 0.06 -0.04 1.64 1.70 1og5B1 LEU 195 HB3 -0.03 -0.02 -0.02 -0.04 1.64 1.53 1og5B1 LEU 195 HG 0.23 -0.01 -0.12 -0.04 1.64 1.69 1og5B1 LEU 195 HD13 0.11 0.02 -0.22 -0.04 0.93 0.79 1og5B1 LEU 195 HD23 0.14 0.00 -0.01 -0.04 0.89 0.98 1og5B1 ASN 196 H -0.15 0.49 -0.33 -0.55 8.53 7.99 1og5B1 ASN 196 HA -0.19 0.01 0.35 -0.75 4.76 4.19 1og5B1 ASN 196 HB2 -0.14 0.20 0.19 -0.04 2.88 3.09 1og5B1 ASN 196 HB3 -0.03 -0.04 0.02 -0.04 2.79 2.69 1og5B1 ASN 196 HD21 0.03 -0.05 -0.05 -0.04 7.03 6.92 1og5B1 ASN 196 HD22 0.07 -0.03 -0.02 -0.04 7.74 7.72 1og5B1 LEU 197 H -0.31 0.45 -0.06 -0.55 8.37 7.90 1og5B1 LEU 197 HA -0.22 -0.00 0.35 -0.75 4.35 3.73 1og5B1 LEU 197 HB2 -0.44 0.02 0.12 -0.04 1.64 1.29 1og5B1 LEU 197 HB3 -0.33 0.16 0.13 -0.04 1.64 1.56 1og5B1 LEU 197 HG -0.34 -0.00 -0.10 -0.04 1.64 1.16 1og5B1 LEU 197 HD13 -0.37 -0.02 0.05 -0.04 0.93 0.55 1og5B1 LEU 197 HD23 -0.54 -0.00 -0.04 -0.04 0.89 0.26 1og5B1 MET 198 H -0.35 0.45 -0.32 -0.55 8.47 7.70 1og5B1 MET 198 HA -0.21 0.01 0.37 -0.75 4.52 3.94 1og5B1 MET 198 HB2 -0.57 0.10 0.05 -0.04 2.15 1.69 1og5B1 MET 198 HB3 -0.15 0.12 0.09 -0.04 2.03 2.05 1og5B1 MET 198 HG2 -0.14 -0.00 -0.07 -0.04 2.63 2.39 1og5B1 MET 198 HG3 -0.09 -0.03 -0.06 -0.04 2.56 2.34 1og5B1 MET 198 HE3 -0.08 0.03 -0.05 -0.04 2.10 1.96 1og5B1 GLU 199 H -0.18 0.64 -0.05 -0.55 8.60 8.46 1og5B1 GLU 199 HA -0.09 -0.01 0.32 -0.75 4.29 3.75 1og5B1 GLU 199 HB2 -0.14 0.10 0.14 -0.04 2.09 2.15 1og5B1 GLU 199 HB3 -0.22 0.17 0.22 -0.04 1.99 2.12 1og5B1 GLU 199 HG2 -0.15 -0.04 -0.08 -0.04 2.34 2.03 1og5B1 GLU 199 HG3 -0.11 -0.03 0.03 -0.04 2.34 2.19 1og5B1 LYS 200 H -0.22 0.51 -0.17 -0.55 8.42 7.99 1og5B1 LYS 200 HA -0.16 0.00 0.40 -0.75 4.32 3.81 1og5B1 LYS 200 HB2 -0.16 0.08 0.13 -0.04 1.87 1.88 1og5B1 LYS 200 HB3 -0.13 -0.04 0.04 -0.04 1.79 1.62 1og5B1 LYS 200 HG2 -0.50 0.29 0.06 -0.04 1.46 1.28 1og5B1 LYS 200 HG3 -0.51 -0.02 -0.01 -0.04 1.46 0.88 1og5B1 LYS 200 HD2 -0.38 -0.04 0.04 -0.04 1.69 1.27 1og5B1 LYS 200 HD3 -0.30 -0.04 -0.04 -0.04 1.68 1.26 1og5B1 LYS 200 HE2 -0.66 0.03 -0.01 -0.04 2.99 2.31 1og5B1 LYS 200 HE3 -1.55 -0.01 -0.02 -0.04 2.99 1.36 1og5B1 LEU 201 H -0.11 0.57 -0.04 -0.55 8.37 8.24 1og5B1 LEU 201 HA -0.02 -0.00 0.39 -0.75 4.35 3.97 1og5B1 LEU 201 HB2 -0.05 0.11 0.21 -0.04 1.64 1.87 1og5B1 LEU 201 HB3 0.01 -0.05 0.06 -0.04 1.64 1.62 1og5B1 LEU 201 HG -0.09 0.14 0.13 -0.04 1.64 1.79 1og5B1 LEU 201 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1og5B1 LEU 201 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.81 1og5B1 ASN 202 H -0.06 0.61 -0.16 -0.55 8.53 8.38 1og5B1 ASN 202 HA -0.01 0.01 0.33 -0.75 4.76 4.34 1og5B1 ASN 202 HB2 -0.03 0.15 0.08 -0.04 2.88 3.04 1og5B1 ASN 202 HB3 -0.01 -0.05 0.00 -0.04 2.79 2.69 1og5B1 ASN 202 HD21 0.01 -0.04 -0.05 -0.04 7.03 6.91 1og5B1 ASN 202 HD22 0.02 -0.00 -0.12 -0.04 7.74 7.60 1og5B1 GLU 203 H -0.06 0.39 -0.26 -0.55 8.60 8.13 1og5B1 GLU 203 HA -0.03 0.03 0.50 -0.75 4.29 4.04 1og5B1 GLU 203 HB2 -0.08 0.21 0.25 -0.04 2.09 2.44 1og5B1 GLU 203 HB3 -0.05 -0.03 0.07 -0.04 1.99 1.94 1og5B1 GLU 203 HG2 -0.03 -0.06 0.07 -0.04 2.34 2.29 1og5B1 GLU 203 HG3 -0.06 0.03 0.04 -0.04 2.34 2.32 1og5B1 ASN 204 H -0.03 0.59 -0.02 -0.55 8.53 8.53 1og5B1 ASN 204 HA -0.01 -0.06 0.33 -0.75 4.76 4.27 1og5B1 ASN 204 HB2 0.00 0.21 0.20 -0.04 2.88 3.25 1og5B1 ASN 204 HB3 0.02 -0.03 0.06 -0.04 2.79 2.80 1og5B1 ASN 204 HD21 -0.00 -0.06 -0.01 -0.04 7.03 6.91 1og5B1 ASN 204 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 1og5B1 ILE 205 H -0.00 0.34 -0.31 -0.55 8.25 7.73 1og5B1 ILE 205 HA 0.01 0.04 0.42 -0.75 4.18 3.90 1og5B1 ILE 205 HB 0.01 0.09 0.13 -0.04 1.89 2.08 1og5B1 ILE 205 HG12 0.02 -0.03 0.03 -0.04 1.49 1.48 1og5B1 ILE 205 HG13 0.02 0.02 0.04 -0.04 1.21 1.25 1og5B1 ILE 205 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.77 1og5B1 ILE 205 HD13 0.02 -0.03 -0.11 -0.04 0.88 0.71 1og5B1 GLU 206 H -0.00 0.46 -0.15 -0.55 8.60 8.36 1og5B1 GLU 206 HA 0.01 0.05 0.40 -0.75 4.29 3.99 1og5B1 GLU 206 HB2 0.00 0.06 0.15 -0.04 2.09 2.27 1og5B1 GLU 206 HB3 0.00 0.09 0.21 -0.04 1.99 2.24 1og5B1 GLU 206 HG2 0.03 -0.03 -0.17 -0.04 2.34 2.13 1og5B1 GLU 206 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 1og5B1 ILE 207 H -0.00 0.60 -0.07 -0.55 8.25 8.23 1og5B1 ILE 207 HA 0.01 0.00 0.39 -0.75 4.18 3.82 1og5B1 ILE 207 HB -0.01 0.09 0.13 -0.04 1.89 2.06 1og5B1 ILE 207 HG12 0.03 -0.06 0.01 -0.04 1.49 1.43 1og5B1 ILE 207 HG13 0.01 0.13 0.04 -0.04 1.21 1.34 1og5B1 ILE 207 HG23 -0.02 -0.04 -0.08 -0.04 0.93 0.75 1og5B1 ILE 207 HD13 -0.00 -0.05 -0.17 -0.04 0.88 0.62 1og5B1 LEU 208 H -0.01 0.50 -0.17 -0.55 8.37 8.14 1og5B1 LEU 208 HA -0.05 -0.03 0.38 -0.75 4.35 3.89 1og5B1 LEU 208 HB2 0.00 0.13 0.20 -0.04 1.64 1.93 1og5B1 LEU 208 HB3 -0.00 -0.04 0.06 -0.04 1.64 1.62 1og5B1 LEU 208 HG 0.00 0.01 0.11 -0.04 1.64 1.72 1og5B1 LEU 208 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 1og5B1 LEU 208 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.81 1og5B1 SER 209 H -0.02 0.33 -0.41 -0.55 8.46 7.82 1og5B1 SER 209 HA -0.02 0.16 0.62 -0.75 4.49 4.50 1og5B1 SER 209 HB2 -0.00 -0.06 0.14 -0.04 3.95 3.99 1og5B1 SER 209 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95 1og5B1 SER 210 H -0.08 0.35 -0.36 -0.55 8.46 7.82 1og5B1 SER 210 HA 0.03 0.10 0.65 -0.75 4.49 4.52 1og5B1 SER 210 HB2 0.12 -0.01 0.09 -0.04 3.95 4.11 1og5B1 SER 210 HB3 -0.10 0.24 0.17 -0.04 3.93 4.19 1og5B1 PRO 211 HA -0.05 0.11 0.50 -0.51 4.44 4.50 1og5B1 PRO 211 HB2 0.10 -0.05 0.12 -0.04 2.28 2.41 1og5B1 PRO 211 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1og5B1 PRO 211 HG2 0.03 0.01 0.14 -0.04 2.03 2.17 1og5B1 PRO 211 HG3 -0.01 0.09 0.17 -0.04 2.03 2.23 1og5B1 PRO 211 HD2 0.05 0.05 0.32 -0.04 3.68 4.06 1og5B1 PRO 211 HD3 -0.01 0.57 0.19 -0.04 3.65 4.37 1og5B1 TRP 212 H 0.26 0.15 -0.33 -0.55 7.97 7.50 1og5B1 TRP 212 HA -0.06 0.06 0.41 -0.75 4.62 4.29 1og5B1 TRP 212 HB2 -0.10 -0.00 0.14 -0.04 3.23 3.22 1og5B1 TRP 212 HB3 -0.05 0.00 0.05 -0.04 3.23 3.19 1og5B1 TRP 212 HD1 -0.02 -0.02 -0.04 -0.04 7.22 7.10 1og5B1 TRP 212 HE1 0.01 0.02 -0.03 -0.04 10.20 10.16 1og5B1 TRP 212 HE3 -0.30 -0.05 0.12 -0.04 7.59 7.32 1og5B1 TRP 212 HZ2 0.07 -0.01 -0.02 -0.04 7.44 7.44 1og5B1 TRP 212 HZ3 -0.39 0.02 0.03 -0.04 7.13 6.75 1og5B1 TRP 212 HH2 0.17 -0.04 0.01 -0.04 7.19 7.29 1og5B1 ILE 213 H -0.28 0.46 -0.64 -0.55 8.25 7.24 1og5B1 ILE 213 HA -0.43 0.07 0.68 -0.75 4.18 3.74 1og5B1 ILE 213 HB -0.21 0.35 0.12 -0.04 1.89 2.12 1og5B1 ILE 213 HG12 -0.53 -0.08 0.02 -0.04 1.49 0.87 1og5B1 ILE 213 HG13 -0.21 0.23 0.08 -0.04 1.21 1.27 1og5B1 ILE 213 HG23 -0.02 -0.03 -0.15 -0.04 0.93 0.69 1og5B1 ILE 213 HD13 -0.06 -0.06 -0.02 -0.04 0.88 0.70 1og5B1 GLN 214 H -0.07 0.47 0.16 -0.55 8.47 8.48 1og5B1 GLN 214 HA 0.05 0.02 0.41 -0.75 4.36 4.08 1og5B1 GLN 214 HB2 -0.05 0.27 0.31 -0.04 2.15 2.65 1og5B1 GLN 214 HB3 -0.01 -0.00 0.03 -0.04 2.02 2.00 1og5B1 GLN 214 HG2 -0.13 0.08 0.10 -0.04 2.40 2.41 1og5B1 GLN 214 HG3 0.09 -0.02 0.06 -0.04 2.39 2.48 1og5B1 GLN 214 HE21 0.10 0.03 0.01 -0.04 6.97 7.08 1og5B1 GLN 214 HE22 -0.11 0.11 0.11 -0.04 7.69 7.76 1og5B1 VAL 215 H -0.01 0.16 -0.52 -0.55 8.24 7.32 1og5B1 VAL 215 HA 0.00 0.05 0.36 -0.75 4.13 3.79 1og5B1 VAL 215 HB 0.01 0.17 -0.01 -0.04 2.12 2.25 1og5B1 VAL 215 HG13 0.17 0.00 -0.09 -0.04 0.97 1.01 1og5B1 VAL 215 HG23 0.11 -0.00 -0.00 -0.04 0.95 1.01 1og5B1 TYR 216 H 0.03 0.50 -0.34 -0.55 8.29 7.93 1og5B1 TYR 216 HA 0.15 0.11 0.29 -0.75 4.56 4.35 1og5B1 TYR 216 HB2 -0.00 0.23 0.12 -0.04 3.06 3.37 1og5B1 TYR 216 HB3 0.05 -0.08 -0.06 -0.04 2.98 2.84 1og5B1 TYR 216 HD2 -0.01 -0.03 -0.04 -0.04 7.15 7.03 1og5B1 TYR 216 HE2 -0.03 0.08 -0.07 -0.04 6.85 6.79 1og5B1 ASN 217 H 0.15 0.29 -0.24 -0.55 8.53 8.19 1og5B1 ASN 217 HA 0.20 0.01 0.50 -0.75 4.76 4.71 1og5B1 ASN 217 HB2 0.15 0.15 0.09 -0.04 2.88 3.22 1og5B1 ASN 217 HB3 0.31 0.02 0.10 -0.04 2.79 3.17 1og5B1 ASN 217 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.90 1og5B1 ASN 217 HD22 -0.01 0.07 -0.01 -0.04 7.74 7.74 1og5B1 ASN 218 H -0.04 0.21 -0.42 -0.55 8.53 7.74 1og5B1 ASN 218 HA -0.04 0.10 0.50 -0.75 4.76 4.57 1og5B1 ASN 218 HB2 -0.71 0.06 0.08 -0.04 2.88 2.27 1og5B1 ASN 218 HB3 -1.03 -0.05 0.01 -0.04 2.79 1.68 1og5B1 ASN 218 HD21 -0.30 0.03 0.07 -0.04 7.03 6.80 1og5B1 ASN 218 HD22 -0.22 -0.11 0.12 -0.04 7.74 7.48 1og5B1 PHE 219 H -0.01 0.38 -0.16 -0.55 8.34 8.00 1og5B1 PHE 219 HA 0.12 0.17 0.88 -0.75 4.62 5.04 1og5B1 PHE 219 HB2 0.11 0.06 0.24 -0.04 3.15 3.52 1og5B1 PHE 219 HB3 0.12 -0.11 0.15 -0.04 3.06 3.18 1og5B1 PHE 219 HD2 0.06 0.06 0.03 -0.04 7.28 7.39 1og5B1 PHE 219 HE2 0.03 0.00 -0.06 -0.04 7.38 7.31 1og5B1 PHE 219 HZ 0.02 -0.04 -0.00 -0.04 7.32 7.26 1og5B1 PRO 220 HA 0.19 0.17 0.48 -0.51 4.44 4.77 1og5B1 PRO 220 HB2 0.07 0.00 0.03 -0.04 2.28 2.35 1og5B1 PRO 220 HB3 0.10 0.04 0.14 -0.04 2.02 2.25 1og5B1 PRO 220 HG2 0.12 -0.04 0.04 -0.04 2.03 2.11 1og5B1 PRO 220 HG3 0.09 0.07 0.05 -0.04 2.03 2.21 1og5B1 PRO 220 HD2 0.18 0.17 0.02 -0.04 3.68 4.01 1og5B1 PRO 220 HD3 0.14 0.22 -0.24 -0.04 3.65 3.72 1og5B1 ALA 221 H 0.21 0.13 -0.40 -0.55 8.40 7.79 1og5B1 ALA 221 HA 0.06 0.10 0.49 -0.75 4.34 4.24 1og5B1 ALA 221 HB3 0.13 0.02 0.06 -0.04 1.41 1.59 1og5B1 LEU 222 H 0.32 0.51 -0.13 -0.55 8.37 8.52 1og5B1 LEU 222 HA 0.55 -0.02 0.33 -0.75 4.35 4.45 1og5B1 LEU 222 HB2 0.40 0.29 0.10 -0.04 1.64 2.39 1og5B1 LEU 222 HB3 0.38 -0.02 0.01 -0.04 1.64 1.97 1og5B1 LEU 222 HG 0.28 0.03 0.07 -0.04 1.64 1.98 1og5B1 LEU 222 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 1og5B1 LEU 222 HD23 0.33 -0.02 -0.01 -0.04 0.89 1.15 1og5B1 LEU 223 H 0.25 0.33 -0.67 -0.55 8.37 7.73 1og5B1 LEU 223 HA 0.15 0.15 0.38 -0.75 4.35 4.28 1og5B1 LEU 223 HB2 0.00 0.20 0.12 -0.04 1.64 1.92 1og5B1 LEU 223 HB3 -0.19 -0.01 -0.03 -0.04 1.64 1.37 1og5B1 LEU 223 HG 0.11 -0.06 0.00 -0.04 1.64 1.65 1og5B1 LEU 223 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 1og5B1 LEU 223 HD23 -0.57 -0.01 -0.03 -0.04 0.89 0.24 1og5B1 ASP 224 H 0.04 0.32 -0.15 -0.55 8.40 8.07 1og5B1 ASP 224 HA 0.02 0.07 0.35 -0.75 4.63 4.32 1og5B1 ASP 224 HB2 -0.32 0.10 0.16 -0.04 2.71 2.61 1og5B1 ASP 224 HB3 -0.19 -0.03 0.03 -0.04 2.70 2.47 1og5B1 TYR 225 H 0.08 0.18 -0.17 -0.55 8.29 7.83 1og5B1 TYR 225 HA -0.05 0.05 0.41 -0.75 4.56 4.22 1og5B1 TYR 225 HB2 0.29 0.02 0.07 -0.04 3.06 3.40 1og5B1 TYR 225 HB3 -0.20 -0.03 0.00 -0.04 2.98 2.72 1og5B1 TYR 225 HD2 0.07 -0.00 -0.06 -0.04 7.15 7.11 1og5B1 TYR 225 HE2 0.04 -0.02 -0.04 -0.04 6.85 6.78 1og5B1 PHE 226 H 0.53 0.55 -0.28 -0.55 8.34 8.59 1og5B1 PHE 226 HA 0.21 0.09 0.84 -0.75 4.62 5.01 1og5B1 PHE 226 HB2 0.52 0.13 0.22 -0.04 3.15 3.97 1og5B1 PHE 226 HB3 0.39 -0.12 0.13 -0.04 3.06 3.42 1og5B1 PHE 226 HD2 0.21 0.02 0.01 -0.04 7.28 7.47 1og5B1 PHE 226 HE2 0.02 -0.03 -0.02 -0.04 7.38 7.31 1og5B1 PHE 226 HZ -0.02 -0.03 -0.02 -0.04 7.32 7.21 1og5B1 PRO 227 HA 0.27 0.27 0.60 -0.51 4.44 5.07 1og5B1 PRO 227 HB2 -0.05 -0.08 0.03 -0.04 2.28 2.13 1og5B1 PRO 227 HB3 0.15 0.15 0.08 -0.04 2.02 2.35 1og5B1 PRO 227 HG2 0.02 -0.08 -0.05 -0.04 2.03 1.89 1og5B1 PRO 227 HG3 0.03 0.04 0.02 -0.04 2.03 2.08 1og5B1 PRO 227 HD2 0.07 0.01 0.11 -0.04 3.68 3.83 1og5B1 PRO 227 HD3 0.08 0.33 -0.43 -0.04 3.65 3.59 1og5B1 GLY 228 H 0.18 0.11 -0.24 -0.55 8.43 7.93 1og5B1 GLY 228 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 1og5B1 GLY 228 HA3 0.15 0.03 0.28 -0.51 4.01 3.95 1og5B1 THR 229 H 0.25 0.24 -0.15 -0.55 8.28 8.07 1og5B1 THR 229 HA 0.06 -0.03 0.57 -0.75 4.39 4.23 1og5B1 THR 229 HB 0.03 0.11 0.07 -0.04 4.32 4.49 1og5B1 THR 229 HG23 -0.06 0.01 -0.05 -0.04 1.22 1.08 1og5B1 HIS 230 H 0.01 -0.02 0.17 -0.55 8.41 8.02 1og5B1 HIS 230 HA -0.06 0.01 0.37 -0.75 4.63 4.19 1og5B1 HIS 230 HB2 -0.09 -0.01 -0.04 -0.04 3.26 3.08 1og5B1 HIS 230 HB3 -0.19 0.05 -0.07 -0.04 3.20 2.95 1og5B1 HIS 230 HD2 -0.05 0.06 -0.24 -0.04 6.97 6.70 1og5B1 HIS 230 HE1 -0.01 0.08 0.02 -0.04 7.75 7.79 1og5B1 ASN 231 H -0.32 0.46 -0.68 -0.55 8.53 7.45 1og5B1 ASN 231 HA -0.22 0.11 0.56 -0.75 4.76 4.46 1og5B1 ASN 231 HB2 -0.19 0.21 0.13 -0.04 2.88 3.00 1og5B1 ASN 231 HB3 -0.11 -0.09 -0.02 -0.04 2.79 2.53 1og5B1 ASN 231 HD21 -0.10 -0.02 -0.09 -0.04 7.03 6.77 1og5B1 ASN 231 HD22 -0.09 -0.08 -0.22 -0.04 7.74 7.31 1og5B1 LYS 232 H -0.06 0.45 0.18 -0.55 8.42 8.44 1og5B1 LYS 232 HA -0.02 0.08 0.39 -0.75 4.32 4.01 1og5B1 LYS 232 HB2 0.00 0.24 0.22 -0.04 1.87 2.29 1og5B1 LYS 232 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.75 1og5B1 LYS 232 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.42 1og5B1 LYS 232 HG3 -0.00 0.02 0.05 -0.04 1.46 1.48 1og5B1 LYS 232 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 1og5B1 LYS 232 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1og5B1 LYS 232 HE2 0.05 0.01 -0.02 -0.04 2.99 2.98 1og5B1 LYS 232 HE3 0.06 -0.00 -0.03 -0.04 2.99 2.97 1og5B1 LEU 233 H -0.02 -0.07 -0.25 -0.55 8.37 7.49 1og5B1 LEU 233 HA -0.01 0.07 0.45 -0.75 4.35 4.10 1og5B1 LEU 233 HB2 0.01 0.07 0.15 -0.04 1.64 1.83 1og5B1 LEU 233 HB3 0.00 0.12 0.07 -0.04 1.64 1.80 1og5B1 LEU 233 HG -0.00 -0.22 0.09 -0.04 1.64 1.46 1og5B1 LEU 233 HD13 0.00 0.04 0.01 -0.04 0.93 0.94 1og5B1 LEU 233 HD23 0.00 0.02 0.05 -0.04 0.89 0.92 1og5B1 LEU 234 H -0.02 0.37 -0.34 -0.55 8.37 7.84 1og5B1 LEU 234 HA -0.03 0.09 0.40 -0.75 4.35 4.06 1og5B1 LEU 234 HB2 -0.03 0.11 0.25 -0.04 1.64 1.93 1og5B1 LEU 234 HB3 -0.02 -0.10 0.03 -0.04 1.64 1.51 1og5B1 LEU 234 HG 0.04 0.07 0.15 -0.04 1.64 1.85 1og5B1 LEU 234 HD13 0.06 0.03 0.02 -0.04 0.93 1.01 1og5B1 LEU 234 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.67 1og5B1 LYS 235 H -0.02 0.41 -0.28 -0.55 8.42 7.98 1og5B1 LYS 235 HA 0.01 0.03 0.42 -0.75 4.32 4.02 1og5B1 LYS 235 HB2 -0.01 0.15 0.19 -0.04 1.87 2.16 1og5B1 LYS 235 HB3 0.00 -0.02 0.00 -0.04 1.79 1.74 1og5B1 LYS 235 HG2 0.02 -0.06 0.04 -0.04 1.46 1.42 1og5B1 LYS 235 HG3 -0.01 0.05 0.02 -0.04 1.46 1.48 1og5B1 LYS 235 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1og5B1 LYS 235 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 1og5B1 LYS 235 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1og5B1 LYS 235 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1og5B1 ASN 236 H -0.01 0.56 -0.02 -0.55 8.53 8.51 1og5B1 ASN 236 HA -0.02 -0.02 0.37 -0.75 4.76 4.33 1og5B1 ASN 236 HB2 -0.02 0.13 0.20 -0.04 2.88 3.15 1og5B1 ASN 236 HB3 -0.05 -0.03 0.05 -0.04 2.79 2.72 1og5B1 ASN 236 HD21 -0.05 -0.05 -0.01 -0.04 7.03 6.87 1og5B1 ASN 236 HD22 -0.04 -0.03 -0.00 -0.04 7.74 7.63 1og5B1 VAL 237 H 0.01 0.52 -0.28 -0.55 8.24 7.94 1og5B1 VAL 237 HA 0.03 -0.01 0.40 -0.75 4.13 3.80 1og5B1 VAL 237 HB -0.02 0.17 0.17 -0.04 2.12 2.40 1og5B1 VAL 237 HG13 -0.04 -0.03 -0.09 -0.04 0.97 0.78 1og5B1 VAL 237 HG23 -0.02 0.05 0.06 -0.04 0.95 1.01 1og5B1 ALA 238 H 0.02 0.56 -0.07 -0.55 8.40 8.37 1og5B1 ALA 238 HA 0.00 -0.03 0.42 -0.75 4.34 3.98 1og5B1 ALA 238 HB3 0.01 0.05 0.17 -0.04 1.41 1.59 1og5B1 PHE 239 H 0.17 0.62 -0.20 -0.55 8.34 8.37 1og5B1 PHE 239 HA -0.01 -0.01 0.37 -0.75 4.62 4.21 1og5B1 PHE 239 HB2 -0.03 0.02 0.06 -0.04 3.15 3.15 1og5B1 PHE 239 HB3 -0.04 0.22 0.14 -0.04 3.06 3.34 1og5B1 PHE 239 HD2 -0.05 0.03 -0.24 -0.04 7.28 6.98 1og5B1 PHE 239 HE2 -0.12 -0.02 -0.07 -0.04 7.38 7.13 1og5B1 PHE 239 HZ -0.09 -0.03 -0.02 -0.04 7.32 7.14 1og5B1 MET 240 H 0.19 0.49 -0.15 -0.55 8.47 8.45 1og5B1 MET 240 HA 0.18 -0.01 0.56 -0.75 4.52 4.50 1og5B1 MET 240 HB2 0.07 0.15 0.22 -0.04 2.15 2.55 1og5B1 MET 240 HB3 0.04 -0.08 0.05 -0.04 2.03 2.00 1og5B1 MET 240 HG2 0.06 -0.09 0.04 -0.04 2.63 2.60 1og5B1 MET 240 HG3 0.09 0.33 0.12 -0.04 2.56 3.06 1og5B1 MET 240 HE3 0.02 0.01 -0.15 -0.04 2.10 1.94 1og5B1 LYS 241 H 0.05 0.84 0.08 -0.55 8.42 8.84 1og5B1 LYS 241 HA 0.04 -0.00 0.34 -0.75 4.32 3.95 1og5B1 LYS 241 HB2 0.00 0.12 0.19 -0.04 1.87 2.14 1og5B1 LYS 241 HB3 -0.01 -0.07 0.00 -0.04 1.79 1.68 1og5B1 LYS 241 HG2 0.00 -0.08 -0.08 -0.04 1.46 1.26 1og5B1 LYS 241 HG3 0.01 0.09 -0.03 -0.04 1.46 1.49 1og5B1 LYS 241 HD2 -0.03 0.01 -0.07 -0.04 1.69 1.56 1og5B1 LYS 241 HD3 -0.03 -0.06 -0.02 -0.04 1.68 1.54 1og5B1 LYS 241 HE2 -0.05 -0.10 -0.09 -0.04 2.99 2.72 1og5B1 LYS 241 HE3 -0.07 0.06 -0.01 -0.04 2.99 2.92 1og5B1 SER 242 H -0.03 0.54 -0.33 -0.55 8.46 8.09 1og5B1 SER 242 HA -0.06 -0.01 0.42 -0.75 4.49 4.10 1og5B1 SER 242 HB2 -0.18 0.18 0.18 -0.04 3.95 4.09 1og5B1 SER 242 HB3 -0.13 -0.07 0.02 -0.04 3.93 3.70 1og5B1 TYR 243 H -0.03 0.54 -0.02 -0.55 8.29 8.24 1og5B1 TYR 243 HA -0.17 -0.02 0.41 -0.75 4.56 4.03 1og5B1 TYR 243 HB2 -0.25 0.03 0.16 -0.04 3.06 2.96 1og5B1 TYR 243 HB3 -0.08 0.15 0.21 -0.04 2.98 3.22 1og5B1 TYR 243 HD2 -0.05 0.03 -0.03 -0.04 7.15 7.05 1og5B1 TYR 243 HE2 0.07 -0.03 -0.04 -0.04 6.85 6.81 1og5B1 ILE 244 H 0.05 0.54 -0.33 -0.55 8.25 7.96 1og5B1 ILE 244 HA -0.09 0.02 0.51 -0.75 4.18 3.87 1og5B1 ILE 244 HB 0.08 0.19 0.14 -0.04 1.89 2.26 1og5B1 ILE 244 HG12 0.47 -0.05 -0.03 -0.04 1.49 1.83 1og5B1 ILE 244 HG13 0.32 -0.02 -0.03 -0.04 1.21 1.44 1og5B1 ILE 244 HG23 0.14 -0.02 -0.09 -0.04 0.93 0.91 1og5B1 ILE 244 HD13 0.19 0.00 -0.16 -0.04 0.88 0.87 1og5B1 LEU 245 H -0.06 0.44 -0.11 -0.55 8.37 8.10 1og5B1 LEU 245 HA -0.04 -0.02 0.42 -0.75 4.35 3.95 1og5B1 LEU 245 HB2 -0.04 0.17 0.21 -0.04 1.64 1.94 1og5B1 LEU 245 HB3 -0.06 0.12 0.19 -0.04 1.64 1.85 1og5B1 LEU 245 HG -0.02 -0.01 0.02 -0.04 1.64 1.58 1og5B1 LEU 245 HD13 -0.04 -0.00 -0.05 -0.04 0.93 0.80 1og5B1 LEU 245 HD23 -0.02 -0.03 0.05 -0.04 0.89 0.85 1og5B1 GLU 246 H -0.16 0.50 -0.15 -0.55 8.60 8.25 1og5B1 GLU 246 HA -0.09 0.04 0.47 -0.75 4.29 3.95 1og5B1 GLU 246 HB2 -0.10 -0.04 0.12 -0.04 2.09 2.03 1og5B1 GLU 246 HB3 -0.12 0.04 0.11 -0.04 1.99 1.98 1og5B1 GLU 246 HG2 -0.36 0.34 0.12 -0.04 2.34 2.40 1og5B1 GLU 246 HG3 -0.24 -0.05 -0.17 -0.04 2.34 1.84 1og5B1 LYS 247 H -0.28 0.31 -0.45 -0.55 8.42 7.45 1og5B1 LYS 247 HA -0.26 0.05 0.55 -0.75 4.32 3.91 1og5B1 LYS 247 HB2 -0.52 0.14 0.24 -0.04 1.87 1.69 1og5B1 LYS 247 HB3 -0.37 -0.00 0.01 -0.04 1.79 1.38 1og5B1 LYS 247 HG2 -1.57 -0.01 0.03 -0.04 1.46 -0.14 1og5B1 LYS 247 HG3 -0.49 -0.03 0.09 -0.04 1.46 0.99 1og5B1 LYS 247 HD2 -0.49 -0.05 -0.05 -0.04 1.69 1.06 1og5B1 LYS 247 HD3 -1.24 0.16 0.03 -0.04 1.68 0.59 1og5B1 LYS 247 HE2 -0.22 -0.05 -0.01 -0.04 2.99 2.67 1og5B1 LYS 247 HE3 -0.47 -0.00 -0.02 -0.04 2.99 2.46 1og5B1 VAL 248 H -0.12 0.49 -0.06 -0.55 8.24 8.00 1og5B1 VAL 248 HA -0.12 0.06 0.51 -0.75 4.13 3.83 1og5B1 VAL 248 HB 0.03 -0.06 0.07 -0.04 2.12 2.12 1og5B1 VAL 248 HG13 -0.01 0.12 0.00 -0.04 0.97 1.03 1og5B1 VAL 248 HG23 -0.00 0.05 -0.11 -0.04 0.95 0.85 1og5B1 LYS 249 H -0.05 0.32 -0.37 -0.55 8.42 7.76 1og5B1 LYS 249 HA 0.02 0.07 0.58 -0.75 4.32 4.23 1og5B1 LYS 249 HB2 -0.03 0.15 0.18 -0.04 1.87 2.13 1og5B1 LYS 249 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 1og5B1 LYS 249 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.40 1og5B1 LYS 249 HG3 -0.03 0.33 0.09 -0.04 1.46 1.81 1og5B1 LYS 249 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.63 1og5B1 LYS 249 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1og5B1 LYS 249 HE2 -0.03 -0.00 -0.08 -0.04 2.99 2.83 1og5B1 LYS 249 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1og5B1 GLU 250 H -0.00 0.39 -0.12 -0.55 8.60 8.32 1og5B1 GLU 250 HA 0.05 0.03 0.37 -0.75 4.29 3.99 1og5B1 GLU 250 HB2 0.13 0.16 0.15 -0.04 2.09 2.49 1og5B1 GLU 250 HB3 0.10 -0.03 0.09 -0.04 1.99 2.11 1og5B1 GLU 250 HG2 0.01 -0.06 0.08 -0.04 2.34 2.33 1og5B1 GLU 250 HG3 -0.03 0.32 0.21 -0.04 2.34 2.80 1og5B1 HIS 251 H 0.20 0.18 -0.60 -0.55 8.41 7.64 1og5B1 HIS 251 HA 0.06 0.08 0.43 -0.75 4.63 4.44 1og5B1 HIS 251 HB2 0.07 0.05 0.09 -0.04 3.26 3.44 1og5B1 HIS 251 HB3 0.09 -0.09 -0.09 -0.04 3.20 3.07 1og5B1 HIS 251 HD2 0.17 -0.24 -0.03 -0.04 6.97 6.83 1og5B1 HIS 251 HE1 0.04 0.01 0.05 -0.04 7.75 7.81 1og5B1 GLN 252 H 0.11 0.35 -0.26 -0.55 8.47 8.12 1og5B1 GLN 252 HA 0.08 0.01 0.51 -0.75 4.36 4.21 1og5B1 GLN 252 HB2 0.05 0.08 0.22 -0.04 2.15 2.46 1og5B1 GLN 252 HB3 0.04 -0.03 0.06 -0.04 2.02 2.05 1og5B1 GLN 252 HG2 0.06 -0.05 0.06 -0.04 2.40 2.43 1og5B1 GLN 252 HG3 0.08 0.10 0.06 -0.04 2.39 2.59 1og5B1 GLN 252 HE21 0.04 -0.06 -0.00 -0.04 6.97 6.91 1og5B1 GLN 252 HE22 0.06 -0.00 0.00 -0.04 7.69 7.71 1og5B1 GLU 253 H 0.06 0.21 -0.48 -0.55 8.60 7.85 1og5B1 GLU 253 HA 0.03 0.08 0.50 -0.75 4.29 4.15 1og5B1 GLU 253 HB2 0.03 -0.01 0.07 -0.04 2.09 2.15 1og5B1 GLU 253 HB3 0.04 0.09 0.21 -0.04 1.99 2.29 1og5B1 GLU 253 HG2 0.02 0.03 -0.14 -0.04 2.34 2.20 1og5B1 GLU 253 HG3 0.02 -0.05 0.00 -0.04 2.34 2.27 1og5B1 SER 254 H 0.03 0.46 0.13 -0.55 8.46 8.55 1og5B1 SER 254 HA 0.01 0.08 0.40 -0.75 4.49 4.22 1og5B1 SER 254 HB2 -0.00 -0.04 0.15 -0.04 3.95 4.02 1og5B1 SER 254 HB3 0.02 -0.05 0.14 -0.04 3.93 3.99 1og5B1 MET 255 H 0.02 0.10 -0.97 -0.55 8.47 7.08 1og5B1 MET 255 HA -0.01 -0.07 0.33 -0.75 4.52 4.01 1og5B1 MET 255 HB2 0.05 0.32 0.09 -0.04 2.15 2.57 1og5B1 MET 255 HB3 0.03 -0.07 -0.13 -0.04 2.03 1.82 1og5B1 MET 255 HG2 0.03 -0.13 0.05 -0.04 2.63 2.55 1og5B1 MET 255 HG3 0.09 0.01 -0.03 -0.04 2.56 2.58 1og5B1 MET 255 HE3 0.04 0.01 -0.11 -0.04 2.10 1.99 1og5B1 ASP 256 H -0.00 0.10 0.01 -0.55 8.40 7.96 1og5B1 ASP 256 HA -0.00 0.14 0.69 -0.75 4.63 4.70 1og5B1 ASP 256 HB2 -0.01 0.13 -0.12 -0.04 2.71 2.67 1og5B1 ASP 256 HB3 -0.02 -0.01 0.08 -0.04 2.70 2.71 1og5B1 MET 257 H 0.00 0.17 0.04 -0.55 8.47 8.14 1og5B1 MET 257 HA 0.00 0.02 0.37 -0.75 4.52 4.15 1og5B1 MET 257 HB2 -0.01 0.03 0.03 -0.04 2.15 2.17 1og5B1 MET 257 HB3 -0.01 0.01 0.09 -0.04 2.03 2.09 1og5B1 MET 257 HG2 0.00 -0.01 0.06 -0.04 2.63 2.65 1og5B1 MET 257 HG3 -0.00 0.03 0.03 -0.04 2.56 2.58 1og5B1 MET 257 HE3 -0.01 0.01 0.04 -0.04 2.10 2.10 1og5B1 ASN 258 H -0.00 0.12 0.17 -0.55 8.53 8.27 1og5B1 ASN 258 HA -0.01 -0.01 0.36 -0.75 4.76 4.35 1og5B1 ASN 258 HB2 -0.01 0.14 0.20 -0.04 2.88 3.17 1og5B1 ASN 258 HB3 -0.01 -0.05 0.13 -0.04 2.79 2.82 1og5B1 ASN 258 HD21 -0.01 -0.08 -0.10 -0.04 7.03 6.79 1og5B1 ASN 258 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.71 1og5B1 ASN 259 H -0.01 0.42 -0.49 -0.55 8.53 7.91 1og5B1 ASN 259 HA -0.01 0.14 0.74 -0.75 4.76 4.88 1og5B1 ASN 259 HB2 -0.02 0.05 0.03 -0.04 2.88 2.90 1og5B1 ASN 259 HB3 -0.02 -0.04 0.14 -0.04 2.79 2.82 1og5B1 ASN 259 HD21 -0.01 -0.03 -0.09 -0.04 7.03 6.86 1og5B1 ASN 259 HD22 -0.01 0.01 -0.09 -0.04 7.74 7.61 1og5B1 PRO 260 HA 0.02 -0.02 0.43 -0.51 4.44 4.35 1og5B1 PRO 260 HB2 0.04 0.04 -0.10 -0.04 2.28 2.23 1og5B1 PRO 260 HB3 0.03 0.01 -0.07 -0.04 2.02 1.95 1og5B1 PRO 260 HG2 0.02 0.01 -0.05 -0.04 2.03 1.97 1og5B1 PRO 260 HG3 0.01 0.06 -0.01 -0.04 2.03 2.05 1og5B1 PRO 260 HD2 0.00 0.20 -0.20 -0.04 3.68 3.64 1og5B1 PRO 260 HD3 0.00 -0.07 0.01 -0.04 3.65 3.56 1og5B1 GLN 261 H 0.03 -0.05 0.21 -0.55 8.47 8.12 1og5B1 GLN 261 HA 0.01 0.29 0.99 -0.75 4.36 4.90 1og5B1 GLN 261 HB2 -0.06 -0.04 0.02 -0.04 2.15 2.03 1og5B1 GLN 261 HB3 -0.10 -0.00 0.14 -0.04 2.02 2.01 1og5B1 GLN 261 HG2 -0.05 0.17 -0.48 -0.04 2.40 1.99 1og5B1 GLN 261 HG3 -0.10 -0.01 0.01 -0.04 2.39 2.25 1og5B1 GLN 261 HE21 -0.14 -0.05 0.00 -0.04 6.97 6.74 1og5B1 GLN 261 HE22 -0.15 0.03 0.00 -0.04 7.69 7.54 1og5B1 ASP 262 H 0.11 -0.08 0.15 -0.55 8.40 8.04 1og5B1 ASP 262 HA 0.14 0.34 0.60 -0.75 4.63 4.96 1og5B1 ASP 262 HB2 0.23 0.01 -0.14 -0.04 2.71 2.78 1og5B1 ASP 262 HB3 0.23 0.17 -0.30 -0.04 2.70 2.77 1og5B1 PHE 263 H 0.30 0.72 0.38 -0.55 8.34 9.18 1og5B1 PHE 263 HA 0.14 0.09 0.35 -0.75 4.62 4.44 1og5B1 PHE 263 HB2 0.03 0.19 0.08 -0.04 3.15 3.41 1og5B1 PHE 263 HB3 0.07 -0.05 0.15 -0.04 3.06 3.19 1og5B1 PHE 263 HD2 0.06 0.04 -0.12 -0.04 7.28 7.22 1og5B1 PHE 263 HE2 0.09 0.01 -0.05 -0.04 7.38 7.40 1og5B1 PHE 263 HZ 0.34 0.01 -0.05 -0.04 7.32 7.58 1og5B1 ILE 264 H 0.34 0.36 -0.02 -0.55 8.25 8.38 1og5B1 ILE 264 HA 0.24 0.04 0.40 -0.75 4.18 4.11 1og5B1 ILE 264 HB 0.41 0.08 0.12 -0.04 1.89 2.45 1og5B1 ILE 264 HG12 0.15 -0.05 -0.01 -0.04 1.49 1.53 1og5B1 ILE 264 HG13 0.26 0.01 0.07 -0.04 1.21 1.51 1og5B1 ILE 264 HG23 0.16 -0.00 -0.14 -0.04 0.93 0.90 1og5B1 ILE 264 HD13 0.02 0.02 -0.10 -0.04 0.88 0.78 1og5B1 ASP 265 H 0.27 0.13 -0.18 -0.55 8.40 8.07 1og5B1 ASP 265 HA 0.15 0.09 0.33 -0.75 4.63 4.45 1og5B1 ASP 265 HB2 0.11 -0.06 0.22 -0.04 2.71 2.93 1og5B1 ASP 265 HB3 0.07 0.04 0.07 -0.04 2.70 2.83 1og5B1 CYS 266 H 0.13 0.56 -0.16 -0.55 8.50 8.48 1og5B1 CYS 266 HA 0.09 0.00 0.35 -0.75 4.58 4.27 1og5B1 CYS 266 HB2 0.05 0.10 0.11 -0.04 2.97 3.19 1og5B1 CYS 266 HB3 0.11 0.00 0.01 -0.04 2.97 3.05 1og5B1 PHE 267 H 0.23 0.58 -0.12 -0.55 8.34 8.48 1og5B1 PHE 267 HA -0.46 0.03 0.42 -0.75 4.62 3.86 1og5B1 PHE 267 HB2 -0.14 0.14 0.11 -0.04 3.15 3.21 1og5B1 PHE 267 HB3 0.01 0.03 0.13 -0.04 3.06 3.19 1og5B1 PHE 267 HD2 -0.01 0.04 -0.21 -0.04 7.28 7.06 1og5B1 PHE 267 HE2 0.09 0.02 -0.12 -0.04 7.38 7.33 1og5B1 PHE 267 HZ -0.02 -0.07 -0.03 -0.04 7.32 7.16 1og5B1 LEU 268 H 0.21 0.90 0.03 -0.55 8.37 8.96 1og5B1 LEU 268 HA 0.14 -0.02 0.40 -0.75 4.35 4.11 1og5B1 LEU 268 HB2 0.15 0.19 0.13 -0.04 1.64 2.08 1og5B1 LEU 268 HB3 0.08 0.02 -0.02 -0.04 1.64 1.68 1og5B1 LEU 268 HG 0.09 0.01 -0.01 -0.04 1.64 1.69 1og5B1 LEU 268 HD13 0.16 -0.02 -0.03 -0.04 0.93 1.00 1og5B1 LEU 268 HD23 0.15 0.03 -0.16 -0.04 0.89 0.87 1og5B1 MET 269 H 0.04 0.61 -0.21 -0.55 8.47 8.36 1og5B1 MET 269 HA -0.02 -0.03 0.35 -0.75 4.52 4.07 1og5B1 MET 269 HB2 0.02 0.03 0.12 -0.04 2.15 2.28 1og5B1 MET 269 HB3 0.01 0.19 0.18 -0.04 2.03 2.36 1og5B1 MET 269 HG2 -0.03 0.03 -0.10 -0.04 2.63 2.49 1og5B1 MET 269 HG3 -0.02 -0.09 0.09 -0.04 2.56 2.50 1og5B1 MET 269 HE3 0.02 -0.03 -0.03 -0.04 2.10 2.02 1og5B1 LYS 270 H -0.21 0.37 -0.41 -0.55 8.42 7.61 1og5B1 LYS 270 HA -0.28 0.01 0.55 -0.75 4.32 3.85 1og5B1 LYS 270 HB2 -0.52 0.07 0.13 -0.04 1.87 1.50 1og5B1 LYS 270 HB3 -1.00 0.17 0.19 -0.04 1.79 1.11 1og5B1 LYS 270 HG2 -2.08 -0.03 -0.02 -0.04 1.46 -0.71 1og5B1 LYS 270 HG3 -1.39 -0.06 -0.18 -0.04 1.46 -0.21 1og5B1 LYS 270 HD2 -0.45 -0.05 0.09 -0.04 1.69 1.24 1og5B1 LYS 270 HD3 -0.36 0.03 0.03 -0.04 1.68 1.35 1og5B1 LYS 270 HE2 -0.88 0.01 -0.01 -0.04 2.99 2.06 1og5B1 LYS 270 HE3 -0.86 -0.05 -0.02 -0.04 2.99 2.01 1og5B1 MET 271 H -0.23 0.44 -0.21 -0.55 8.47 7.92 1og5B1 MET 271 HA -0.16 0.01 0.40 -0.75 4.52 4.01 1og5B1 MET 271 HB2 -0.02 0.29 0.18 -0.04 2.15 2.56 1og5B1 MET 271 HB3 0.00 -0.05 0.00 -0.04 2.03 1.94 1og5B1 MET 271 HG2 0.06 0.16 -0.17 -0.04 2.63 2.64 1og5B1 MET 271 HG3 -0.11 0.04 -0.12 -0.04 2.56 2.34 1og5B1 MET 271 HE3 0.08 0.01 -0.03 -0.04 2.10 2.12 1og5B1 GLU 272 H -0.09 0.29 -0.42 -0.55 8.60 7.84 1og5B1 GLU 272 HA -0.01 0.05 0.42 -0.75 4.29 3.99 1og5B1 GLU 272 HB2 -0.03 0.05 0.13 -0.04 2.09 2.20 1og5B1 GLU 272 HB3 -0.04 0.07 0.16 -0.04 1.99 2.13 1og5B1 GLU 272 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 1og5B1 GLU 272 HG3 -0.00 -0.02 -0.05 -0.04 2.34 2.23 1og5B1 LYS 273 H -0.10 0.32 -0.01 -0.55 8.42 8.08 1og5B1 LYS 273 HA -0.04 -0.00 0.29 -0.75 4.32 3.81 1og5B1 LYS 273 HB2 -0.15 0.12 0.18 -0.04 1.87 1.99 1og5B1 LYS 273 HB3 -0.10 -0.02 0.08 -0.04 1.79 1.71 1og5B1 LYS 273 HG2 -0.06 -0.03 0.09 -0.04 1.46 1.42 1og5B1 LYS 273 HG3 -0.06 -0.02 0.11 -0.04 1.46 1.45 1og5B1 LYS 273 HD2 -0.10 0.01 0.06 -0.04 1.69 1.62 1og5B1 LYS 273 HD3 -0.06 -0.03 0.04 -0.04 1.68 1.59 1og5B1 LYS 273 HE2 -0.07 0.21 0.06 -0.04 2.99 3.14 1og5B1 LYS 273 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.85 1og5B1 GLU 274 H -0.09 0.14 -1.00 -0.55 8.60 7.10 1og5B1 GLU 274 HA -0.04 0.10 0.84 -0.75 4.29 4.44 1og5B1 GLU 274 HB2 -0.10 0.12 0.10 -0.04 2.09 2.17 1og5B1 GLU 274 HB3 -0.02 -0.08 0.03 -0.04 1.99 1.88 1og5B1 GLU 274 HG2 -0.18 -0.00 -0.13 -0.04 2.34 1.99 1og5B1 GLU 274 HG3 -0.28 -0.03 -0.01 -0.04 2.34 1.97 1og5B1 LYS 275 H -0.01 0.46 0.11 -0.55 8.42 8.42 1og5B1 LYS 275 HA -0.02 0.00 0.27 -0.75 4.32 3.81 1og5B1 LYS 275 HB2 -0.02 -0.07 0.13 -0.04 1.87 1.87 1og5B1 LYS 275 HB3 0.01 0.10 0.20 -0.04 1.79 2.06 1og5B1 LYS 275 HG2 0.09 0.28 0.12 -0.04 1.46 1.91 1og5B1 LYS 275 HG3 0.21 -0.03 -0.25 -0.04 1.46 1.35 1og5B1 LYS 275 HD2 0.12 -0.04 -0.01 -0.04 1.69 1.72 1og5B1 LYS 275 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 1og5B1 LYS 275 HE2 0.02 -0.01 0.02 -0.04 2.99 2.97 1og5B1 LYS 275 HE3 0.02 0.01 0.06 -0.04 2.99 3.05 1og5B1 HIS 276 H 0.11 0.11 -0.44 -0.55 8.41 7.65 1og5B1 HIS 276 HA -0.01 0.16 0.94 -0.75 4.63 4.97 1og5B1 HIS 276 HB2 -0.02 0.02 0.05 -0.04 3.26 3.28 1og5B1 HIS 276 HB3 -0.01 -0.02 0.03 -0.04 3.20 3.16 1og5B1 HIS 276 HD2 -0.01 -0.02 0.05 -0.04 6.97 6.94 1og5B1 HIS 276 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 1og5B1 ASN 277 H 0.05 0.15 0.07 -0.55 8.53 8.26 1og5B1 ASN 277 HA 0.01 0.03 0.60 -0.75 4.76 4.65 1og5B1 ASN 277 HB2 0.01 -0.04 0.24 -0.04 2.88 3.05 1og5B1 ASN 277 HB3 0.01 -0.04 0.14 -0.04 2.79 2.86 1og5B1 ASN 277 HD21 -0.02 0.19 0.21 -0.04 7.03 7.37 1og5B1 ASN 277 HD22 -0.01 -0.09 0.18 -0.04 7.74 7.78 1og5B1 GLN 278 H -0.03 0.33 -0.34 -0.55 8.47 7.89 1og5B1 GLN 278 HA 0.00 0.28 -0.31 -0.75 4.36 3.58 1og5B1 GLN 278 HB2 0.00 -0.04 -0.07 -0.04 2.15 2.00 1og5B1 GLN 278 HB3 -0.03 0.03 -0.69 -0.04 2.02 1.29 1og5B1 GLN 278 HG2 -0.02 0.00 0.14 -0.04 2.40 2.47 1og5B1 GLN 278 HG3 0.00 -0.36 -0.53 -0.04 2.39 1.46 1og5B1 GLN 278 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1og5B1 GLN 278 HE22 0.00 -0.04 -0.11 -0.04 7.69 7.50 1og5B1 PRO 279 HA 0.00 0.18 0.28 -0.51 4.44 4.39 1og5B1 PRO 279 HB2 0.01 -0.04 0.06 -0.04 2.28 2.28 1og5B1 PRO 279 HB3 0.01 0.01 0.18 -0.04 2.02 2.18 1og5B1 PRO 279 HG2 0.01 -0.02 -0.01 -0.04 2.03 1.97 1og5B1 PRO 279 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1og5B1 PRO 279 HD2 -0.00 0.05 -0.70 -0.04 3.68 2.99 1og5B1 PRO 279 HD3 -0.01 0.57 -0.29 -0.04 3.65 3.89 1og5B1 SER 280 H 0.02 0.11 -0.10 -0.55 8.46 7.95 1og5B1 SER 280 HA 0.04 0.01 0.02 -0.75 4.49 3.81 1og5B1 SER 280 HB2 0.08 0.07 0.15 -0.04 3.95 4.20 1og5B1 SER 280 HB3 0.04 0.08 0.05 -0.04 3.93 4.06 1og5B1 GLU 281 H 0.09 0.11 0.12 -0.55 8.60 8.37 1og5B1 GLU 281 HA -0.04 0.15 0.59 -0.75 4.29 4.23 1og5B1 GLU 281 HB2 -0.20 0.00 0.07 -0.04 2.09 1.92 1og5B1 GLU 281 HB3 -0.29 0.03 0.10 -0.04 1.99 1.79 1og5B1 GLU 281 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.26 1og5B1 GLU 281 HG3 -0.03 0.05 -0.08 -0.04 2.34 2.24 1og5B1 PHE 282 H 0.24 0.07 -0.08 -0.55 8.34 8.01 1og5B1 PHE 282 HA 0.09 0.10 0.80 -0.75 4.62 4.86 1og5B1 PHE 282 HB2 -0.30 0.02 0.06 -0.04 3.15 2.89 1og5B1 PHE 282 HB3 -0.78 0.05 -0.05 -0.04 3.06 2.24 1og5B1 PHE 282 HD2 -1.11 -0.05 -0.01 -0.04 7.28 6.06 1og5B1 PHE 282 HE2 -0.37 0.00 -0.06 -0.04 7.38 6.92 1og5B1 PHE 282 HZ -0.08 0.17 -0.20 -0.04 7.32 7.16 1og5B1 THR 283 H 0.34 0.21 0.20 -0.55 8.28 8.47 1og5B1 THR 283 HA 0.16 0.26 0.64 -0.75 4.39 4.69 1og5B1 THR 283 HB 0.07 -0.05 0.13 -0.04 4.32 4.43 1og5B1 THR 283 HG23 0.06 0.06 -0.36 -0.04 1.22 0.95 1og5B1 ILE 284 H 0.09 0.25 0.14 -0.55 8.25 8.18 1og5B1 ILE 284 HA 0.05 0.12 0.35 -0.75 4.18 3.95 1og5B1 ILE 284 HB 0.03 0.00 0.12 -0.04 1.89 2.00 1og5B1 ILE 284 HG12 0.07 -0.01 0.08 -0.04 1.49 1.59 1og5B1 ILE 284 HG13 0.04 0.07 0.03 -0.04 1.21 1.31 1og5B1 ILE 284 HG23 0.01 0.02 -0.03 -0.04 0.93 0.88 1og5B1 ILE 284 HD13 0.08 0.01 -0.04 -0.04 0.88 0.89 1og5B1 GLU 285 H 0.04 0.10 -0.14 -0.55 8.60 8.05 1og5B1 GLU 285 HA -0.01 0.14 0.48 -0.75 4.29 4.14 1og5B1 GLU 285 HB2 0.02 -0.01 0.11 -0.04 2.09 2.17 1og5B1 GLU 285 HB3 0.00 0.07 -0.02 -0.04 1.99 2.00 1og5B1 GLU 285 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 1og5B1 GLU 285 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 1og5B1 SER 286 H 0.06 0.08 -0.12 -0.55 8.46 7.94 1og5B1 SER 286 HA 0.04 0.15 0.41 -0.75 4.49 4.34 1og5B1 SER 286 HB2 0.07 0.09 0.23 -0.04 3.95 4.30 1og5B1 SER 286 HB3 0.06 0.03 0.20 -0.04 3.93 4.18 1og5B1 LEU 287 H -0.11 0.38 -0.38 -0.55 8.37 7.72 1og5B1 LEU 287 HA -0.81 0.05 0.46 -0.75 4.35 3.30 1og5B1 LEU 287 HB2 -1.46 0.02 0.03 -0.04 1.64 0.19 1og5B1 LEU 287 HB3 -0.27 0.13 0.12 -0.04 1.64 1.57 1og5B1 LEU 287 HG -0.16 0.01 -0.31 -0.04 1.64 1.14 1og5B1 LEU 287 HD13 -0.36 -0.03 -0.04 -0.04 0.93 0.47 1og5B1 LEU 287 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1og5B1 GLU 288 H -0.08 0.46 -0.11 -0.55 8.60 8.33 1og5B1 GLU 288 HA 0.01 0.01 0.42 -0.75 4.29 3.97 1og5B1 GLU 288 HB2 -0.02 0.13 0.33 -0.04 2.09 2.49 1og5B1 GLU 288 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.96 1og5B1 GLU 288 HG2 0.01 0.06 0.12 -0.04 2.34 2.49 1og5B1 GLU 288 HG3 -0.01 0.01 0.07 -0.04 2.34 2.37 1og5B1 ASN 289 H -0.01 0.52 -0.22 -0.55 8.53 8.28 1og5B1 ASN 289 HA 0.01 0.06 0.26 -0.75 4.76 4.34 1og5B1 ASN 289 HB2 0.04 0.18 -0.14 -0.04 2.88 2.91 1og5B1 ASN 289 HB3 0.02 -0.14 -0.40 -0.04 2.79 2.23 1og5B1 ASN 289 HD21 -0.07 -0.01 -0.06 -0.04 7.03 6.85 1og5B1 ASN 289 HD22 -0.01 0.12 -0.18 -0.04 7.74 7.64 1og5B1 THR 290 H 0.04 0.55 -0.18 -0.55 8.28 8.13 1og5B1 THR 290 HA 0.12 -0.14 0.46 -0.75 4.39 4.08 1og5B1 THR 290 HB 0.13 0.11 0.20 -0.04 4.32 4.71 1og5B1 THR 290 HG23 0.33 -0.02 -0.06 -0.04 1.22 1.43 1og5B1 ALA 291 H 0.05 0.58 -0.27 -0.55 8.40 8.21 1og5B1 ALA 291 HA -0.09 0.03 0.38 -0.75 4.34 3.91 1og5B1 ALA 291 HB3 0.14 0.04 0.07 -0.04 1.41 1.63 1og5B1 VAL 292 H 0.12 0.50 -0.05 -0.55 8.24 8.27 1og5B1 VAL 292 HA 0.35 0.05 0.41 -0.75 4.13 4.18 1og5B1 VAL 292 HB 0.10 -0.03 0.08 -0.04 2.12 2.24 1og5B1 VAL 292 HG13 0.09 0.13 0.02 -0.04 0.97 1.17 1og5B1 VAL 292 HG23 0.05 0.03 -0.14 -0.04 0.95 0.86 1og5B1 ASP 293 H 0.10 0.34 -0.45 -0.55 8.40 7.85 1og5B1 ASP 293 HA 0.16 0.07 0.53 -0.75 4.63 4.62 1og5B1 ASP 293 HB2 0.11 0.21 0.26 -0.04 2.71 3.25 1og5B1 ASP 293 HB3 0.13 -0.04 0.07 -0.04 2.70 2.82 1og5B1 LEU 294 H -0.01 0.49 -0.11 -0.55 8.37 8.19 1og5B1 LEU 294 HA -0.07 -0.01 0.31 -0.75 4.35 3.83 1og5B1 LEU 294 HB2 -0.34 0.17 0.16 -0.04 1.64 1.58 1og5B1 LEU 294 HB3 -0.34 -0.03 0.03 -0.04 1.64 1.26 1og5B1 LEU 294 HG -0.19 0.37 0.14 -0.04 1.64 1.93 1og5B1 LEU 294 HD13 -0.83 -0.01 -0.04 -0.04 0.93 0.00 1og5B1 LEU 294 HD23 -0.10 -0.03 -0.04 -0.04 0.89 0.67 1og5B1 PHE 295 H 0.11 0.34 -0.32 -0.55 8.34 7.92 1og5B1 PHE 295 HA 0.01 0.05 0.39 -0.75 4.62 4.31 1og5B1 PHE 295 HB2 0.04 0.05 0.17 -0.04 3.15 3.37 1og5B1 PHE 295 HB3 0.04 -0.02 -0.02 -0.04 3.06 3.02 1og5B1 PHE 295 HD2 0.05 0.05 -0.09 -0.04 7.28 7.24 1og5B1 PHE 295 HE2 0.06 0.00 -0.08 -0.04 7.38 7.32 1og5B1 PHE 295 HZ -0.27 -0.03 -0.10 -0.04 7.32 6.88 1og5B1 GLY 296 H 0.17 0.49 -0.19 -0.55 8.43 8.35 1og5B1 GLY 296 HA2 0.11 0.01 0.44 -0.51 4.01 4.05 1og5B1 GLY 296 HA3 0.12 0.07 0.37 -0.51 4.01 4.06 1og5B1 ALA 297 H 0.07 0.83 0.08 -0.55 8.40 8.84 1og5B1 ALA 297 HA 0.05 0.09 0.53 -0.75 4.34 4.25 1og5B1 ALA 297 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 1og5B1 GLY 298 H 0.03 0.36 -0.38 -0.55 8.43 7.89 1og5B1 GLY 298 HA2 0.03 0.03 0.48 -0.51 4.01 4.04 1og5B1 GLY 298 HA3 -0.01 0.13 0.31 -0.51 4.01 3.92 1og5B1 THR 299 H 0.07 0.24 -0.30 -0.55 8.28 7.74 1og5B1 THR 299 HA 0.08 0.14 0.79 -0.75 4.39 4.65 1og5B1 THR 299 HB 0.09 -0.01 0.20 -0.04 4.32 4.55 1og5B1 THR 299 HG23 0.06 -0.02 -0.07 -0.04 1.22 1.15 1og5B1 GLU 300 H 0.05 0.27 0.09 -0.55 8.60 8.47 1og5B1 GLU 300 HA 0.04 0.06 0.37 -0.75 4.29 4.00 1og5B1 GLU 300 HB2 0.03 0.02 0.13 -0.04 2.09 2.24 1og5B1 GLU 300 HB3 0.04 0.05 0.16 -0.04 1.99 2.20 1og5B1 GLU 300 HG2 0.03 0.04 -0.02 -0.04 2.34 2.35 1og5B1 GLU 300 HG3 0.03 0.03 -0.26 -0.04 2.34 2.10 1og5B1 THR 301 H 0.04 0.21 -0.08 -0.55 8.28 7.90 1og5B1 THR 301 HA 0.03 0.12 0.39 -0.75 4.39 4.17 1og5B1 THR 301 HB 0.03 0.01 0.01 -0.04 4.32 4.33 1og5B1 THR 301 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.11 1og5B1 THR 302 H 0.06 0.17 -0.33 -0.55 8.28 7.63 1og5B1 THR 302 HA 0.08 0.02 0.32 -0.75 4.39 4.06 1og5B1 THR 302 HB 0.10 0.14 0.07 -0.04 4.32 4.59 1og5B1 THR 302 HG23 0.14 -0.01 -0.05 -0.04 1.22 1.25 1og5B1 SER 303 H 0.07 0.50 -0.17 -0.55 8.46 8.31 1og5B1 SER 303 HA 0.07 0.06 0.35 -0.75 4.49 4.22 1og5B1 SER 303 HB2 0.03 0.04 0.13 -0.04 3.95 4.11 1og5B1 SER 303 HB3 0.04 0.13 0.19 -0.04 3.93 4.25 1og5B1 THR 304 H 0.06 0.76 0.00 -0.55 8.28 8.55 1og5B1 THR 304 HA 0.07 -0.03 0.35 -0.75 4.39 4.02 1og5B1 THR 304 HB 0.07 0.07 0.14 -0.04 4.32 4.55 1og5B1 THR 304 HG23 0.10 0.03 0.03 -0.04 1.22 1.33 1og5B1 THR 305 H 0.08 0.53 -0.32 -0.55 8.28 8.02 1og5B1 THR 305 HA 0.12 0.02 0.30 -0.75 4.39 4.09 1og5B1 THR 305 HB 0.08 0.15 0.14 -0.04 4.32 4.64 1og5B1 THR 305 HG23 0.05 -0.03 -0.12 -0.04 1.22 1.08 1og5B1 LEU 306 H 0.11 0.54 -0.14 -0.55 8.37 8.34 1og5B1 LEU 306 HA 0.13 -0.00 0.43 -0.75 4.35 4.15 1og5B1 LEU 306 HB2 0.10 0.19 0.18 -0.04 1.64 2.07 1og5B1 LEU 306 HB3 0.12 -0.08 -0.01 -0.04 1.64 1.62 1og5B1 LEU 306 HG 0.17 0.10 0.02 -0.04 1.64 1.89 1og5B1 LEU 306 HD13 0.26 -0.02 -0.07 -0.04 0.93 1.06 1og5B1 LEU 306 HD23 0.23 -0.02 -0.04 -0.04 0.89 1.02 1og5B1 ARG 307 H 0.11 0.60 -0.08 -0.55 8.46 8.53 1og5B1 ARG 307 HA 0.17 -0.03 0.30 -0.75 4.34 4.02 1og5B1 ARG 307 HB2 0.06 0.04 0.02 -0.04 1.90 1.98 1og5B1 ARG 307 HB3 0.09 0.13 0.11 -0.04 1.80 2.09 1og5B1 ARG 307 HG2 0.25 0.02 -0.10 -0.04 1.67 1.80 1og5B1 ARG 307 HG3 0.01 -0.12 -0.10 -0.04 1.67 1.41 1og5B1 ARG 307 HD2 0.02 0.11 -0.07 -0.04 3.22 3.23 1og5B1 ARG 307 HD3 -0.07 -0.09 -0.05 -0.04 3.22 2.97 1og5B1 TYR 308 H 0.22 0.65 -0.17 -0.55 8.29 8.44 1og5B1 TYR 308 HA 0.01 0.02 0.32 -0.75 4.56 4.16 1og5B1 TYR 308 HB2 0.05 0.23 0.12 -0.04 3.06 3.41 1og5B1 TYR 308 HB3 0.04 0.03 -0.02 -0.04 2.98 2.99 1og5B1 TYR 308 HD2 -0.00 -0.07 -0.00 -0.04 7.15 7.04 1og5B1 TYR 308 HE2 0.04 0.02 -0.11 -0.04 6.85 6.76 1og5B1 ALA 309 H 0.15 0.48 -0.29 -0.55 8.40 8.20 1og5B1 ALA 309 HA 0.01 0.01 0.40 -0.75 4.34 4.00 1og5B1 ALA 309 HB3 0.09 0.03 0.11 -0.04 1.41 1.60 1og5B1 LEU 310 H 0.10 0.57 -0.13 -0.55 8.37 8.37 1og5B1 LEU 310 HA 0.03 -0.01 0.25 -0.75 4.35 3.86 1og5B1 LEU 310 HB2 0.19 0.13 0.06 -0.04 1.64 1.98 1og5B1 LEU 310 HB3 0.09 -0.05 -0.05 -0.04 1.64 1.58 1og5B1 LEU 310 HG 0.15 0.22 0.02 -0.04 1.64 1.99 1og5B1 LEU 310 HD13 0.30 -0.02 -0.09 -0.04 0.93 1.07 1og5B1 LEU 310 HD23 0.14 -0.02 -0.09 -0.04 0.89 0.88 1og5B1 LEU 311 H -0.13 0.44 -0.30 -0.55 8.37 7.84 1og5B1 LEU 311 HA -0.73 -0.02 0.31 -0.75 4.35 3.16 1og5B1 LEU 311 HB2 -1.11 0.01 0.04 -0.04 1.64 0.54 1og5B1 LEU 311 HB3 -0.18 0.18 0.13 -0.04 1.64 1.73 1og5B1 LEU 311 HG -0.24 -0.02 -0.29 -0.04 1.64 1.05 1og5B1 LEU 311 HD13 -0.65 -0.03 -0.07 -0.04 0.93 0.14 1og5B1 LEU 311 HD23 -0.20 0.06 -0.03 -0.04 0.89 0.69 1og5B1 LEU 312 H -0.12 0.58 -0.14 -0.55 8.37 8.14 1og5B1 LEU 312 HA -0.25 0.01 0.37 -0.75 4.35 3.73 1og5B1 LEU 312 HB2 -0.36 0.14 0.17 -0.04 1.64 1.55 1og5B1 LEU 312 HB3 -1.16 -0.09 0.01 -0.04 1.64 0.35 1og5B1 LEU 312 HG -0.10 0.09 0.05 -0.04 1.64 1.65 1og5B1 LEU 312 HD13 -0.42 -0.01 -0.06 -0.04 0.93 0.39 1og5B1 LEU 312 HD23 -0.66 -0.01 -0.02 -0.04 0.89 0.16 1og5B1 LEU 313 H -0.10 0.55 -0.21 -0.55 8.37 8.06 1og5B1 LEU 313 HA 0.03 -0.01 0.31 -0.75 4.35 3.93 1og5B1 LEU 313 HB2 -0.01 0.11 0.08 -0.04 1.64 1.78 1og5B1 LEU 313 HB3 0.03 -0.07 -0.00 -0.04 1.64 1.55 1og5B1 LEU 313 HG 0.02 0.19 -0.05 -0.04 1.64 1.76 1og5B1 LEU 313 HD13 0.07 -0.02 -0.12 -0.04 0.93 0.82 1og5B1 LEU 313 HD23 0.11 -0.03 -0.08 -0.04 0.89 0.84 1og5B1 LEU 314 H -0.14 0.44 -0.40 -0.55 8.37 7.73 1og5B1 LEU 314 HA -0.08 0.00 0.34 -0.75 4.35 3.86 1og5B1 LEU 314 HB2 -0.23 0.26 0.19 -0.04 1.64 1.82 1og5B1 LEU 314 HB3 -0.15 -0.10 -0.10 -0.04 1.64 1.25 1og5B1 LEU 314 HG -0.13 0.07 -0.09 -0.04 1.64 1.45 1og5B1 LEU 314 HD13 -0.13 -0.04 -0.07 -0.04 0.93 0.65 1og5B1 LEU 314 HD23 -0.10 -0.02 -0.27 -0.04 0.89 0.46 1og5B1 LYS 315 H -0.19 0.49 -0.11 -0.55 8.42 8.05 1og5B1 LYS 315 HA -0.22 -0.01 0.42 -0.75 4.32 3.75 1og5B1 LYS 315 HB2 -0.24 0.02 0.03 -0.04 1.87 1.63 1og5B1 LYS 315 HB3 -0.36 0.07 0.10 -0.04 1.79 1.56 1og5B1 LYS 315 HG2 -0.32 -0.06 -0.03 -0.04 1.46 1.01 1og5B1 LYS 315 HG3 -0.92 -0.08 -0.12 -0.04 1.46 0.30 1og5B1 LYS 315 HD2 -0.21 -0.04 0.08 -0.04 1.69 1.47 1og5B1 LYS 315 HD3 -0.16 0.08 -0.00 -0.04 1.68 1.56 1og5B1 LYS 315 HE2 -0.08 -0.11 0.03 -0.04 2.99 2.79 1og5B1 LYS 315 HE3 -0.14 -0.15 0.00 -0.04 2.99 2.66 1og5B1 HIS 316 H -0.06 0.41 -0.44 -0.55 8.41 7.77 1og5B1 HIS 316 HA 0.01 0.16 0.94 -0.75 4.63 4.98 1og5B1 HIS 316 HB2 0.09 0.02 0.18 -0.04 3.26 3.51 1og5B1 HIS 316 HB3 0.10 -0.18 0.12 -0.04 3.20 3.20 1og5B1 HIS 316 HD2 0.06 -0.07 0.00 -0.04 6.97 6.93 1og5B1 HIS 316 HE1 -0.20 -0.01 -0.02 -0.04 7.75 7.48 1og5B1 PRO 317 HA 0.04 0.15 0.55 -0.51 4.44 4.67 1og5B1 PRO 317 HB2 0.02 -0.03 0.05 -0.04 2.28 2.28 1og5B1 PRO 317 HB3 -0.00 0.13 0.15 -0.04 2.02 2.26 1og5B1 PRO 317 HG2 0.02 -0.08 0.09 -0.04 2.03 2.02 1og5B1 PRO 317 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 1og5B1 PRO 317 HD2 -0.02 0.18 0.09 -0.04 3.68 3.88 1og5B1 PRO 317 HD3 -0.04 0.42 -0.14 -0.04 3.65 3.85 1og5B1 GLU 318 H 0.08 0.18 -0.21 -0.55 8.60 8.10 1og5B1 GLU 318 HA 0.04 0.07 0.38 -0.75 4.29 4.03 1og5B1 GLU 318 HB2 0.07 0.03 0.11 -0.04 2.09 2.26 1og5B1 GLU 318 HB3 0.08 0.04 -0.00 -0.04 1.99 2.07 1og5B1 GLU 318 HG2 0.04 0.01 -0.01 -0.04 2.34 2.34 1og5B1 GLU 318 HG3 0.03 -0.01 0.07 -0.04 2.34 2.39 1og5B1 VAL 319 H 0.15 0.21 -0.26 -0.55 8.24 7.80 1og5B1 VAL 319 HA 0.24 0.01 0.35 -0.75 4.13 3.98 1og5B1 VAL 319 HB 0.23 0.31 0.15 -0.04 2.12 2.77 1og5B1 VAL 319 HG13 0.24 -0.01 -0.15 -0.04 0.97 1.02 1og5B1 VAL 319 HG23 0.14 -0.02 0.01 -0.04 0.95 1.05 1og5B1 THR 320 H 0.12 0.43 -0.06 -0.55 8.28 8.23 1og5B1 THR 320 HA 0.12 -0.00 0.39 -0.75 4.39 4.15 1og5B1 THR 320 HB 0.06 0.08 0.20 -0.04 4.32 4.62 1og5B1 THR 320 HG23 0.06 -0.02 -0.04 -0.04 1.22 1.18 1og5B1 ALA 321 H 0.06 0.65 -0.15 -0.55 8.40 8.42 1og5B1 ALA 321 HA 0.03 0.03 0.40 -0.75 4.34 4.05 1og5B1 ALA 321 HB3 0.02 0.03 0.12 -0.04 1.41 1.53 1og5B1 LYS 322 H 0.01 0.41 -0.24 -0.55 8.42 8.05 1og5B1 LYS 322 HA -0.12 0.02 0.42 -0.75 4.32 3.89 1og5B1 LYS 322 HB2 -0.39 0.16 0.16 -0.04 1.87 1.75 1og5B1 LYS 322 HB3 -0.85 -0.09 0.03 -0.04 1.79 0.85 1og5B1 LYS 322 HG2 -0.18 -0.05 0.02 -0.04 1.46 1.21 1og5B1 LYS 322 HG3 -0.14 0.24 0.08 -0.04 1.46 1.60 1og5B1 LYS 322 HD2 -0.68 -0.01 -0.02 -0.04 1.69 0.94 1og5B1 LYS 322 HD3 -0.48 -0.04 -0.00 -0.04 1.68 1.12 1og5B1 LYS 322 HE2 -0.08 -0.01 -0.02 -0.04 2.99 2.84 1og5B1 LYS 322 HE3 -0.04 -0.00 -0.05 -0.04 2.99 2.85 1og5B1 VAL 323 H 0.16 0.51 -0.14 -0.55 8.24 8.21 1og5B1 VAL 323 HA 0.26 -0.09 0.37 -0.75 4.13 3.92 1og5B1 VAL 323 HB 0.14 0.22 0.17 -0.04 2.12 2.60 1og5B1 VAL 323 HG13 0.09 -0.02 -0.11 -0.04 0.97 0.89 1og5B1 VAL 323 HG23 0.26 0.03 -0.02 -0.04 0.95 1.18 1og5B1 GLN 324 H 0.06 0.55 -0.13 -0.55 8.47 8.41 1og5B1 GLN 324 HA 0.04 0.05 0.44 -0.75 4.36 4.14 1og5B1 GLN 324 HB2 0.04 0.07 0.15 -0.04 2.15 2.37 1og5B1 GLN 324 HB3 0.03 -0.03 0.01 -0.04 2.02 1.99 1og5B1 GLN 324 HG2 0.04 0.14 -0.01 -0.04 2.40 2.53 1og5B1 GLN 324 HG3 0.06 -0.10 -0.01 -0.04 2.39 2.30 1og5B1 GLN 324 HE21 0.06 -0.18 0.07 -0.04 6.97 6.89 1og5B1 GLN 324 HE22 0.06 0.54 0.15 -0.04 7.69 8.40 1og5B1 GLU 325 H 0.02 0.41 -0.23 -0.55 8.60 8.25 1og5B1 GLU 325 HA 0.01 0.03 0.39 -0.75 4.29 3.97 1og5B1 GLU 325 HB2 -0.03 0.13 0.21 -0.04 2.09 2.36 1og5B1 GLU 325 HB3 -0.01 -0.07 0.07 -0.04 1.99 1.94 1og5B1 GLU 325 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 1og5B1 GLU 325 HG3 -0.01 0.31 0.11 -0.04 2.34 2.71 1og5B1 GLU 326 H 0.04 0.41 -0.24 -0.55 8.60 8.26 1og5B1 GLU 326 HA 0.06 0.01 0.36 -0.75 4.29 3.96 1og5B1 GLU 326 HB2 0.10 0.11 0.19 -0.04 2.09 2.44 1og5B1 GLU 326 HB3 0.12 0.10 0.14 -0.04 1.99 2.31 1og5B1 GLU 326 HG2 0.12 0.06 0.08 -0.04 2.34 2.57 1og5B1 GLU 326 HG3 0.10 0.02 0.11 -0.04 2.34 2.53 1og5B1 ILE 327 H 0.05 0.45 -0.08 -0.55 8.25 8.13 1og5B1 ILE 327 HA 0.05 -0.08 0.42 -0.75 4.18 3.81 1og5B1 ILE 327 HB 0.03 0.08 0.16 -0.04 1.89 2.12 1og5B1 ILE 327 HG12 -0.02 -0.09 0.03 -0.04 1.49 1.38 1og5B1 ILE 327 HG13 0.04 -0.00 0.06 -0.04 1.21 1.26 1og5B1 ILE 327 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 1og5B1 ILE 327 HD13 0.01 0.00 -0.09 -0.04 0.88 0.76 1og5B1 GLU 328 H 0.03 0.50 -0.17 -0.55 8.60 8.42 1og5B1 GLU 328 HA 0.02 0.09 0.32 -0.75 4.29 3.97 1og5B1 GLU 328 HB2 0.02 0.19 0.23 -0.04 2.09 2.49 1og5B1 GLU 328 HB3 0.01 -0.07 -0.00 -0.04 1.99 1.89 1og5B1 GLU 328 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 1og5B1 GLU 328 HG3 0.01 -0.08 0.01 -0.04 2.34 2.24 1og5B1 ARG 329 H 0.03 0.33 -0.19 -0.55 8.46 8.08 1og5B1 ARG 329 HA 0.02 0.05 0.57 -0.75 4.34 4.22 1og5B1 ARG 329 HB2 0.02 -0.08 0.07 -0.04 1.90 1.86 1og5B1 ARG 329 HB3 0.03 0.09 0.14 -0.04 1.80 2.02 1og5B1 ARG 329 HG2 0.03 0.04 -0.26 -0.04 1.67 1.45 1og5B1 ARG 329 HG3 0.02 -0.05 -0.01 -0.04 1.67 1.58 1og5B1 ARG 329 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 1og5B1 ARG 329 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 1og5B1 VAL 330 H 0.05 0.52 0.01 -0.55 8.24 8.27 1og5B1 VAL 330 HA 0.05 0.05 0.78 -0.75 4.13 4.25 1og5B1 VAL 330 HB 0.10 0.07 0.11 -0.04 2.12 2.37 1og5B1 VAL 330 HG13 0.15 -0.04 -0.12 -0.04 0.97 0.93 1og5B1 VAL 330 HG23 0.10 0.02 0.04 -0.04 0.95 1.06 1og5B1 ILE 331 H 0.05 0.64 0.17 -0.55 8.25 8.56 1og5B1 ILE 331 HA 0.05 -0.05 0.75 -0.75 4.18 4.18 1og5B1 ILE 331 HB 0.03 0.18 0.10 -0.04 1.89 2.16 1og5B1 ILE 331 HG12 0.08 -0.09 -0.10 -0.04 1.49 1.34 1og5B1 ILE 331 HG13 0.09 -0.07 -0.20 -0.04 1.21 0.98 1og5B1 ILE 331 HG23 0.03 -0.00 -0.25 -0.04 0.93 0.67 1og5B1 ILE 331 HD13 0.06 -0.03 -0.04 -0.04 0.88 0.83 1og5B1 GLY 332 H 0.02 -0.05 0.02 -0.55 8.43 7.87 1og5B1 GLY 332 HA2 0.01 0.24 0.41 -0.51 4.01 4.16 1og5B1 GLY 332 HA3 0.01 -0.22 0.39 -0.51 4.01 3.69 1og5B1 ARG 333 H 0.00 0.03 0.18 -0.55 8.46 8.12 1og5B1 ARG 333 HA -0.01 0.30 0.71 -0.75 4.34 4.59 1og5B1 ARG 333 HB2 -0.00 0.03 0.06 -0.04 1.90 1.95 1og5B1 ARG 333 HB3 -0.01 -0.11 0.08 -0.04 1.80 1.72 1og5B1 ARG 333 HG2 -0.02 -0.07 0.06 -0.04 1.67 1.59 1og5B1 ARG 333 HG3 -0.03 0.15 0.19 -0.04 1.67 1.94 1og5B1 ARG 333 HD2 -0.01 -0.10 0.04 -0.04 3.22 3.11 1og5B1 ARG 333 HD3 -0.02 0.01 0.06 -0.04 3.22 3.23 1og5B1 ASN 334 H 0.00 -0.21 -0.01 -0.55 8.53 7.77 1og5B1 ASN 334 HA -0.01 0.17 0.57 -0.75 4.76 4.74 1og5B1 ASN 334 HB2 0.01 -0.16 0.23 -0.04 2.88 2.92 1og5B1 ASN 334 HB3 0.00 0.02 0.09 -0.04 2.79 2.87 1og5B1 ASN 334 HD21 0.00 0.03 0.03 -0.04 7.03 7.05 1og5B1 ASN 334 HD22 0.00 -0.01 0.07 -0.04 7.74 7.76 1og5B1 ARG 335 H 0.01 -0.04 0.07 -0.55 8.46 7.96 1og5B1 ARG 335 HA 0.01 -0.00 0.23 -0.75 4.34 3.82 1og5B1 ARG 335 HB2 0.02 0.02 0.11 -0.04 1.90 2.01 1og5B1 ARG 335 HB3 0.02 -0.06 0.13 -0.04 1.80 1.85 1og5B1 ARG 335 HG2 0.02 -0.19 0.01 -0.04 1.67 1.47 1og5B1 ARG 335 HG3 0.03 0.16 -0.37 -0.04 1.67 1.44 1og5B1 ARG 335 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.19 1og5B1 ARG 335 HD3 0.03 -0.03 0.01 -0.04 3.22 3.19 1og5B1 SER 336 H 0.02 -0.00 0.13 -0.55 8.46 8.06 1og5B1 SER 336 HA 0.01 0.26 0.66 -0.75 4.49 4.67 1og5B1 SER 336 HB2 0.03 0.05 0.10 -0.04 3.95 4.09 1og5B1 SER 336 HB3 0.02 -0.03 0.09 -0.04 3.93 3.96 1og5B1 PRO 337 HA 0.06 0.04 0.38 -0.51 4.44 4.42 1og5B1 PRO 337 HB2 -0.02 -0.03 -0.02 -0.04 2.28 2.17 1og5B1 PRO 337 HB3 -0.03 0.01 0.03 -0.04 2.02 1.99 1og5B1 PRO 337 HG2 -0.05 0.02 -0.17 -0.04 2.03 1.78 1og5B1 PRO 337 HG3 -0.01 0.13 -0.06 -0.04 2.03 2.05 1og5B1 PRO 337 HD2 0.02 0.05 0.16 -0.04 3.68 3.86 1og5B1 PRO 337 HD3 0.01 0.28 0.17 -0.04 3.65 4.06 1og5B1 CYS 338 H 0.15 0.25 0.19 -0.55 8.50 8.54 1og5B1 CYS 338 HA 0.08 0.17 0.56 -0.75 4.58 4.64 1og5B1 CYS 338 HB2 0.04 -0.10 0.13 -0.04 2.97 3.00 1og5B1 CYS 338 HB3 0.05 0.22 -0.12 -0.04 2.97 3.08 1og5B1 MET 339 H 0.02 0.18 0.12 -0.55 8.47 8.24 1og5B1 MET 339 HA -0.09 0.14 0.39 -0.75 4.52 4.20 1og5B1 MET 339 HB2 -0.05 -0.01 0.12 -0.04 2.15 2.16 1og5B1 MET 339 HB3 -0.12 0.05 0.05 -0.04 2.03 1.97 1og5B1 MET 339 HG2 -0.03 -0.03 0.08 -0.04 2.63 2.62 1og5B1 MET 339 HG3 -0.07 0.02 0.03 -0.04 2.56 2.50 1og5B1 MET 339 HE3 -0.18 0.02 -0.07 -0.04 2.10 1.83 1og5B1 GLN 340 H -0.01 0.08 -0.22 -0.55 8.47 7.77 1og5B1 GLN 340 HA -0.10 0.08 0.30 -0.75 4.36 3.89 1og5B1 GLN 340 HB2 0.02 -0.02 0.04 -0.04 2.15 2.15 1og5B1 GLN 340 HB3 0.03 0.09 -0.01 -0.04 2.02 2.08 1og5B1 GLN 340 HG2 -0.02 0.02 0.03 -0.04 2.40 2.39 1og5B1 GLN 340 HG3 -0.00 -0.06 0.02 -0.04 2.39 2.31 1og5B1 GLN 340 HE21 0.03 0.03 -0.00 -0.04 6.97 6.98 1og5B1 GLN 340 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.64 1og5B1 ASP 341 H 0.05 0.31 -0.45 -0.55 8.40 7.76 1og5B1 ASP 341 HA 0.10 0.12 0.38 -0.75 4.63 4.47 1og5B1 ASP 341 HB2 0.31 0.09 0.02 -0.04 2.71 3.09 1og5B1 ASP 341 HB3 0.20 0.06 -0.03 -0.04 2.70 2.89 1og5B1 ARG 342 H -0.29 0.41 -0.23 -0.55 8.46 7.79 1og5B1 ARG 342 HA -0.28 0.08 0.33 -0.75 4.34 3.72 1og5B1 ARG 342 HB2 -1.47 -0.01 0.10 -0.04 1.90 0.48 1og5B1 ARG 342 HB3 -0.53 0.04 0.08 -0.04 1.80 1.35 1og5B1 ARG 342 HG2 -0.44 -0.00 -0.17 -0.04 1.67 1.02 1og5B1 ARG 342 HG3 -0.67 -0.00 0.02 -0.04 1.67 0.98 1og5B1 ARG 342 HD2 -0.36 0.01 -0.03 -0.04 3.22 2.80 1og5B1 ARG 342 HD3 -0.96 -0.01 -0.02 -0.04 3.22 2.19 1og5B1 SER 343 H -0.33 0.23 -0.18 -0.55 8.46 7.64 1og5B1 SER 343 HA -0.19 0.07 0.36 -0.75 4.49 3.98 1og5B1 SER 343 HB2 -0.15 -0.00 0.09 -0.04 3.95 3.84 1og5B1 SER 343 HB3 -0.22 -0.03 0.07 -0.04 3.93 3.71 1og5B1 HIS 344 H -0.25 0.29 -0.50 -0.55 8.41 7.41 1og5B1 HIS 344 HA 0.03 0.11 0.73 -0.75 4.63 4.74 1og5B1 HIS 344 HB2 0.04 0.11 0.06 -0.04 3.26 3.44 1og5B1 HIS 344 HB3 0.03 -0.02 0.17 -0.04 3.20 3.35 1og5B1 HIS 344 HD2 0.02 0.01 -0.01 -0.04 6.97 6.94 1og5B1 HIS 344 HE1 0.00 -0.04 -0.05 -0.04 7.75 7.63 1og5B1 MET 345 H 0.03 0.40 -0.50 -0.55 8.47 7.85 1og5B1 MET 345 HA 0.15 0.16 0.84 -0.75 4.52 4.91 1og5B1 MET 345 HB2 0.23 0.02 0.12 -0.04 2.15 2.48 1og5B1 MET 345 HB3 0.23 -0.20 0.13 -0.04 2.03 2.15 1og5B1 MET 345 HG2 0.16 0.05 -0.09 -0.04 2.63 2.71 1og5B1 MET 345 HG3 0.18 0.10 -0.41 -0.04 2.56 2.40 1og5B1 MET 345 HE3 0.09 -0.02 -0.12 -0.04 2.10 2.01 1og5B1 PRO 346 HA 0.13 0.05 0.38 -0.51 4.44 4.49 1og5B1 PRO 346 HB2 0.18 0.17 0.06 -0.04 2.28 2.65 1og5B1 PRO 346 HB3 0.15 -0.08 0.18 -0.04 2.02 2.24 1og5B1 PRO 346 HG2 0.17 -0.03 0.11 -0.04 2.03 2.23 1og5B1 PRO 346 HG3 0.12 0.03 0.04 -0.04 2.03 2.19 1og5B1 PRO 346 HD2 0.13 0.23 -0.09 -0.04 3.68 3.91 1og5B1 PRO 346 HD3 0.11 0.18 -0.15 -0.04 3.65 3.75 1og5B1 TYR 347 H 0.26 0.15 -0.17 -0.55 8.29 7.99 1og5B1 TYR 347 HA 0.11 0.14 0.37 -0.75 4.56 4.42 1og5B1 TYR 347 HB2 0.08 0.06 0.06 -0.04 3.06 3.22 1og5B1 TYR 347 HB3 0.08 -0.02 0.03 -0.04 2.98 3.04 1og5B1 TYR 347 HD2 0.07 0.02 -0.19 -0.04 7.15 7.01 1og5B1 TYR 347 HE2 0.02 0.11 -0.03 -0.04 6.85 6.90 1og5B1 THR 348 H 0.23 0.15 -0.10 -0.55 8.28 8.01 1og5B1 THR 348 HA 0.09 0.04 0.35 -0.75 4.39 4.11 1og5B1 THR 348 HB 0.25 0.11 0.10 -0.04 4.32 4.75 1og5B1 THR 348 HG23 0.07 0.00 -0.09 -0.04 1.22 1.16 1og5B1 ASP 349 H 0.13 0.53 -0.24 -0.55 8.40 8.27 1og5B1 ASP 349 HA 0.10 -0.02 0.32 -0.75 4.63 4.28 1og5B1 ASP 349 HB2 -0.08 0.18 0.07 -0.04 2.71 2.83 1og5B1 ASP 349 HB3 -0.09 0.12 0.05 -0.04 2.70 2.74 1og5B1 ALA 350 H 0.09 0.44 -0.28 -0.55 8.40 8.10 1og5B1 ALA 350 HA 0.19 0.00 0.41 -0.75 4.34 4.19 1og5B1 ALA 350 HB3 -0.00 0.08 0.08 -0.04 1.41 1.53 1og5B1 VAL 351 H -0.15 0.54 -0.10 -0.55 8.24 7.98 1og5B1 VAL 351 HA -0.14 -0.02 0.33 -0.75 4.13 3.55 1og5B1 VAL 351 HB -0.01 0.15 0.14 -0.04 2.12 2.37 1og5B1 VAL 351 HG13 0.15 -0.01 -0.18 -0.04 0.97 0.89 1og5B1 VAL 351 HG23 -0.29 0.03 -0.04 -0.04 0.95 0.61 1og5B1 VAL 352 H 0.05 0.56 -0.15 -0.55 8.24 8.14 1og5B1 VAL 352 HA 0.06 0.02 0.35 -0.75 4.13 3.81 1og5B1 VAL 352 HB 0.07 0.12 0.12 -0.04 2.12 2.39 1og5B1 VAL 352 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.75 1og5B1 VAL 352 HG23 0.11 0.02 -0.06 -0.04 0.95 0.97 1og5B1 HIS 353 H 0.03 0.59 -0.09 -0.55 8.41 8.39 1og5B1 HIS 353 HA -0.20 -0.03 0.38 -0.75 4.63 4.02 1og5B1 HIS 353 HB2 -0.75 0.15 0.20 -0.04 3.26 2.81 1og5B1 HIS 353 HB3 -2.15 -0.02 0.03 -0.04 3.20 1.01 1og5B1 HIS 353 HD2 -2.66 -0.02 0.02 -0.04 6.97 4.27 1og5B1 HIS 353 HE1 -0.41 -0.06 -0.03 -0.04 7.75 7.20 1og5B1 GLU 354 H -0.09 0.64 -0.24 -0.55 8.60 8.36 1og5B1 GLU 354 HA 0.15 0.01 0.24 -0.75 4.29 3.93 1og5B1 GLU 354 HB2 0.07 0.05 -0.01 -0.04 2.09 2.17 1og5B1 GLU 354 HB3 -0.18 0.09 0.04 -0.04 1.99 1.90 1og5B1 GLU 354 HG2 -0.73 -0.20 -0.56 -0.04 2.34 0.81 1og5B1 GLU 354 HG3 -0.64 0.02 -0.22 -0.04 2.34 1.47 1og5B1 VAL 355 H 0.11 0.45 -0.26 -0.55 8.24 7.99 1og5B1 VAL 355 HA 0.27 0.03 0.47 -0.75 4.13 4.15 1og5B1 VAL 355 HB 0.09 0.11 0.19 -0.04 2.12 2.46 1og5B1 VAL 355 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.80 1og5B1 VAL 355 HG23 0.15 0.06 0.01 -0.04 0.95 1.12 1og5B1 GLN 356 H 0.08 0.52 -0.08 -0.55 8.47 8.44 1og5B1 GLN 356 HA -0.02 -0.03 0.29 -0.75 4.36 3.84 1og5B1 GLN 356 HB2 0.20 0.16 0.16 -0.04 2.15 2.62 1og5B1 GLN 356 HB3 -0.15 -0.11 0.00 -0.04 2.02 1.72 1og5B1 GLN 356 HG2 -0.04 -0.05 -0.02 -0.04 2.40 2.25 1og5B1 GLN 356 HG3 0.04 0.17 0.02 -0.04 2.39 2.58 1og5B1 GLN 356 HE21 -0.50 -0.05 -0.11 -0.04 6.97 6.26 1og5B1 GLN 356 HE22 -0.32 0.00 -0.08 -0.04 7.69 7.25 1og5B1 ARG 357 H 0.16 0.55 -0.11 -0.55 8.46 8.52 1og5B1 ARG 357 HA 0.05 -0.06 0.40 -0.75 4.34 3.98 1og5B1 ARG 357 HB2 0.35 -0.04 0.04 -0.04 1.90 2.20 1og5B1 ARG 357 HB3 0.09 0.01 0.08 -0.04 1.80 1.94 1og5B1 ARG 357 HG2 -0.16 0.10 -0.08 -0.04 1.67 1.49 1og5B1 ARG 357 HG3 -0.15 -0.13 0.07 -0.04 1.67 1.42 1og5B1 ARG 357 HD2 -2.01 0.09 0.01 -0.04 3.22 1.28 1og5B1 ARG 357 HD3 -0.72 -0.10 -0.07 -0.04 3.22 2.29 1og5B1 TYR 358 H 0.16 0.48 -0.12 -0.55 8.29 8.26 1og5B1 TYR 358 HA -0.10 0.11 0.31 -0.75 4.56 4.13 1og5B1 TYR 358 HB2 0.02 -0.03 0.09 -0.04 3.06 3.09 1og5B1 TYR 358 HB3 0.06 0.06 0.17 -0.04 2.98 3.23 1og5B1 TYR 358 HD2 -0.18 0.06 -0.30 -0.04 7.15 6.68 1og5B1 TYR 358 HE2 -0.04 0.21 -0.15 -0.04 6.85 6.82 1og5B1 ILE 359 H 0.01 0.54 -0.14 -0.55 8.25 8.11 1og5B1 ILE 359 HA -0.36 0.10 0.37 -0.75 4.18 3.53 1og5B1 ILE 359 HB -0.23 -0.07 -0.08 -0.04 1.89 1.48 1og5B1 ILE 359 HG12 -0.06 0.29 0.05 -0.04 1.49 1.72 1og5B1 ILE 359 HG13 -0.06 -0.20 -0.22 -0.04 1.21 0.69 1og5B1 ILE 359 HG23 -0.70 0.04 -0.02 -0.04 0.93 0.21 1og5B1 ILE 359 HD13 0.01 -0.04 -0.13 -0.04 0.88 0.68 1og5B1 ASP 360 H -0.05 0.37 -0.35 -0.55 8.40 7.82 1og5B1 ASP 360 HA -0.09 -0.03 0.25 -0.75 4.63 4.00 1og5B1 ASP 360 HB2 -0.16 0.24 -0.15 -0.04 2.71 2.59 1og5B1 ASP 360 HB3 -0.15 0.11 -0.25 -0.04 2.70 2.36 1og5B1 LEU 361 H -0.07 0.12 -0.13 -0.55 8.37 7.74 1og5B1 LEU 361 HA 0.00 0.13 0.43 -0.75 4.35 4.16 1og5B1 LEU 361 HB2 -0.06 -0.03 0.07 -0.04 1.64 1.58 1og5B1 LEU 361 HB3 -0.03 -0.02 -0.06 -0.04 1.64 1.48 1og5B1 LEU 361 HG 0.04 0.10 0.07 -0.04 1.64 1.81 1og5B1 LEU 361 HD13 0.11 0.00 -0.21 -0.04 0.93 0.79 1og5B1 LEU 361 HD23 0.03 -0.05 -0.05 -0.04 0.89 0.78 1og5B1 LEU 362 H -0.07 0.10 -0.29 -0.55 8.37 7.56 1og5B1 LEU 362 HA -0.01 0.33 0.90 -0.75 4.35 4.82 1og5B1 LEU 362 HB2 -0.06 -0.02 0.20 -0.04 1.64 1.72 1og5B1 LEU 362 HB3 -0.04 0.10 0.17 -0.04 1.64 1.83 1og5B1 LEU 362 HG -0.05 -0.11 -0.22 -0.04 1.64 1.23 1og5B1 LEU 362 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.83 1og5B1 LEU 362 HD23 -0.01 0.10 0.08 -0.04 0.89 1.02 1og5B1 PRO 363 HA -0.05 -0.00 0.34 -0.51 4.44 4.22 1og5B1 PRO 363 HB2 0.05 -0.00 -0.05 -0.04 2.28 2.24 1og5B1 PRO 363 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.93 1og5B1 PRO 363 HG2 -0.01 -0.03 -0.15 -0.04 2.03 1.79 1og5B1 PRO 363 HG3 -0.04 0.30 0.01 -0.04 2.03 2.26 1og5B1 PRO 363 HD2 0.04 0.25 -0.12 -0.04 3.68 3.80 1og5B1 PRO 363 HD3 -0.01 0.30 -0.52 -0.04 3.65 3.38 1og5B1 THR 364 H 0.05 0.25 -0.39 -0.55 8.28 7.64 1og5B1 THR 364 HA 0.01 0.29 1.08 -0.75 4.39 5.02 1og5B1 THR 364 HB -0.01 -0.04 0.05 -0.04 4.32 4.28 1og5B1 THR 364 HG23 0.16 -0.04 -0.24 -0.04 1.22 1.06 1og5B1 SER 365 H -0.03 0.52 -0.13 -0.55 8.46 8.27 1og5B1 SER 365 HA -0.05 0.02 0.35 -0.75 4.49 4.05 1og5B1 SER 365 HB2 -0.01 -0.07 -0.05 -0.04 3.95 3.78 1og5B1 SER 365 HB3 -0.03 0.24 -0.02 -0.04 3.93 4.08 1og5B1 LEU 366 H -0.14 0.17 0.27 -0.55 8.37 8.12 1og5B1 LEU 366 HA -0.19 0.12 0.79 -0.75 4.35 4.31 1og5B1 LEU 366 HB2 -0.19 -0.09 0.10 -0.04 1.64 1.42 1og5B1 LEU 366 HB3 -0.28 0.15 0.06 -0.04 1.64 1.53 1og5B1 LEU 366 HG -0.23 0.02 0.11 -0.04 1.64 1.49 1og5B1 LEU 366 HD13 -0.11 0.02 -0.05 -0.04 0.93 0.74 1og5B1 LEU 366 HD23 -0.17 -0.01 0.02 -0.04 0.89 0.68 1og5B1 PRO 367 HA -0.15 0.11 0.68 -0.51 4.44 4.58 1og5B1 PRO 367 HB2 -0.15 0.21 0.04 -0.04 2.28 2.34 1og5B1 PRO 367 HB3 -0.08 -0.01 0.02 -0.04 2.02 1.91 1og5B1 PRO 367 HG2 0.04 -0.10 0.02 -0.04 2.03 1.94 1og5B1 PRO 367 HG3 -0.16 0.04 0.02 -0.04 2.03 1.89 1og5B1 PRO 367 HD2 -0.22 0.13 0.25 -0.04 3.68 3.81 1og5B1 PRO 367 HD3 -0.24 0.11 0.23 -0.04 3.65 3.71 1og5B1 HIS 368 H -0.04 0.66 0.46 -0.55 8.41 8.95 1og5B1 HIS 368 HA -0.17 0.35 0.99 -0.75 4.63 5.05 1og5B1 HIS 368 HB2 -0.06 -0.03 0.12 -0.04 3.26 3.25 1og5B1 HIS 368 HB3 -0.05 -0.04 0.10 -0.04 3.20 3.17 1og5B1 HIS 368 HD2 -0.15 0.25 0.04 -0.04 6.97 7.07 1og5B1 HIS 368 HE1 -0.05 -0.11 -0.00 -0.04 7.75 7.54 1og5B1 ALA 369 H -0.03 0.54 -0.01 -0.55 8.40 8.36 1og5B1 ALA 369 HA -0.14 0.30 0.49 -0.75 4.34 4.24 1og5B1 ALA 369 HB3 -0.16 -0.02 -0.43 -0.04 1.41 0.75 1og5B1 VAL 370 H -0.23 0.43 0.04 -0.55 8.24 7.93 1og5B1 VAL 370 HA -0.41 0.30 0.75 -0.75 4.13 4.02 1og5B1 VAL 370 HB -0.36 0.02 0.03 -0.04 2.12 1.76 1og5B1 VAL 370 HG13 -0.88 0.01 -0.09 -0.04 0.97 -0.03 1og5B1 VAL 370 HG23 -0.21 -0.02 -0.10 -0.04 0.95 0.58 1og5B1 THR 371 H -0.23 0.78 0.44 -0.55 8.28 8.72 1og5B1 THR 371 HA -0.11 0.04 0.53 -0.75 4.39 4.10 1og5B1 THR 371 HB -0.10 0.02 0.25 -0.04 4.32 4.45 1og5B1 THR 371 HG23 -0.03 -0.03 -0.14 -0.04 1.22 0.97 1og5B1 CYS 372 H -0.15 0.31 -0.07 -0.55 8.50 8.04 1og5B1 CYS 372 HA -0.07 0.05 0.54 -0.75 4.58 4.34 1og5B1 CYS 372 HB2 -0.04 -0.01 0.12 -0.04 2.97 3.00 1og5B1 CYS 372 HB3 -0.04 0.10 -0.05 -0.04 2.97 2.93 1og5B1 ASP 373 H -0.05 0.08 0.17 -0.55 8.40 8.06 1og5B1 ASP 373 HA -0.05 0.13 0.54 -0.75 4.63 4.50 1og5B1 ASP 373 HB2 -0.02 -0.02 0.15 -0.04 2.71 2.78 1og5B1 ASP 373 HB3 -0.01 0.05 0.00 -0.04 2.70 2.71 1og5B1 ILE 374 H -0.03 0.51 0.33 -0.55 8.25 8.51 1og5B1 ILE 374 HA 0.01 0.08 0.52 -0.75 4.18 4.04 1og5B1 ILE 374 HB -0.08 0.11 -0.18 -0.04 1.89 1.70 1og5B1 ILE 374 HG12 0.06 -0.02 -0.04 -0.04 1.49 1.45 1og5B1 ILE 374 HG13 0.12 0.06 -0.12 -0.04 1.21 1.23 1og5B1 ILE 374 HG23 -0.13 0.02 -0.12 -0.04 0.93 0.66 1og5B1 ILE 374 HD13 0.04 -0.02 0.10 -0.04 0.88 0.96 1og5B1 LYS 375 H 0.07 0.19 0.12 -0.55 8.42 8.25 1og5B1 LYS 375 HA 0.11 0.40 1.11 -0.75 4.32 5.18 1og5B1 LYS 375 HB2 0.04 -0.05 0.04 -0.04 1.87 1.86 1og5B1 LYS 375 HB3 0.04 -0.06 0.05 -0.04 1.79 1.78 1og5B1 LYS 375 HG2 0.03 0.06 -0.29 -0.04 1.46 1.22 1og5B1 LYS 375 HG3 0.04 -0.02 -0.21 -0.04 1.46 1.23 1og5B1 LYS 375 HD2 0.00 0.04 -0.15 -0.04 1.69 1.55 1og5B1 LYS 375 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 1og5B1 LYS 375 HE2 -0.01 -0.06 -0.08 -0.04 2.99 2.79 1og5B1 LYS 375 HE3 -0.04 -0.00 -0.09 -0.04 2.99 2.82 1og5B1 PHE 376 H 0.28 0.73 0.18 -0.55 8.34 8.97 1og5B1 PHE 376 HA 0.09 0.11 0.89 -0.75 4.62 4.95 1og5B1 PHE 376 HB2 0.23 0.01 -0.17 -0.04 3.15 3.18 1og5B1 PHE 376 HB3 0.20 0.06 -0.01 -0.04 3.06 3.27 1og5B1 PHE 376 HD2 0.17 0.03 -0.14 -0.04 7.28 7.31 1og5B1 PHE 376 HE2 -0.07 -0.01 -0.25 -0.04 7.38 7.00 1og5B1 PHE 376 HZ -0.15 0.09 0.01 -0.04 7.32 7.22 1og5B1 ARG 377 H -0.37 0.17 0.07 -0.55 8.46 7.77 1og5B1 ARG 377 HA -0.27 0.01 0.32 -0.75 4.34 3.65 1og5B1 ARG 377 HB2 0.01 0.20 0.03 -0.04 1.90 2.09 1og5B1 ARG 377 HB3 -0.16 0.01 0.16 -0.04 1.80 1.78 1og5B1 ARG 377 HG2 -1.41 -0.09 -0.16 -0.04 1.67 -0.03 1og5B1 ARG 377 HG3 -0.39 0.04 -0.14 -0.04 1.67 1.14 1og5B1 ARG 377 HD2 -0.25 0.02 0.02 -0.04 3.22 2.96 1og5B1 ARG 377 HD3 -0.46 -0.01 -0.04 -0.04 3.22 2.66 1og5B1 ASN 378 H -0.12 0.01 -0.39 -0.55 8.53 7.48 1og5B1 ASN 378 HA -0.12 -0.04 0.17 -0.75 4.76 4.02 1og5B1 ASN 378 HB2 -0.25 -0.08 -0.66 -0.04 2.88 1.86 1og5B1 ASN 378 HB3 -0.40 0.12 0.14 -0.04 2.79 2.61 1og5B1 ASN 378 HD21 -0.07 -0.01 -0.03 -0.04 7.03 6.88 1og5B1 ASN 378 HD22 -0.10 -0.06 -0.07 -0.04 7.74 7.46 1og5B1 TYR 379 H 0.02 0.30 -0.31 -0.55 8.29 7.75 1og5B1 TYR 379 HA 0.05 0.15 0.79 -0.75 4.56 4.80 1og5B1 TYR 379 HB2 0.15 0.05 -0.01 -0.04 3.06 3.21 1og5B1 TYR 379 HB3 0.09 0.04 -0.02 -0.04 2.98 3.05 1og5B1 TYR 379 HD2 0.11 0.00 0.03 -0.04 7.15 7.25 1og5B1 TYR 379 HE2 0.08 -0.09 0.06 -0.04 6.85 6.86 1og5B1 LEU 380 H 0.18 0.30 0.16 -0.55 8.37 8.46 1og5B1 LEU 380 HA 0.09 0.24 0.88 -0.75 4.35 4.80 1og5B1 LEU 380 HB2 0.05 -0.03 -0.07 -0.04 1.64 1.55 1og5B1 LEU 380 HB3 0.08 0.00 0.10 -0.04 1.64 1.78 1og5B1 LEU 380 HG 0.04 0.03 -0.12 -0.04 1.64 1.54 1og5B1 LEU 380 HD13 0.02 0.00 -0.16 -0.04 0.93 0.74 1og5B1 LEU 380 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.84 1og5B1 ILE 381 H 0.04 0.78 0.32 -0.55 8.25 8.84 1og5B1 ILE 381 HA 0.00 0.22 0.83 -0.75 4.18 4.48 1og5B1 ILE 381 HB -0.05 -0.07 0.07 -0.04 1.89 1.81 1og5B1 ILE 381 HG12 0.03 0.10 -0.16 -0.04 1.49 1.42 1og5B1 ILE 381 HG13 0.14 -0.11 -0.51 -0.04 1.21 0.68 1og5B1 ILE 381 HG23 -0.10 0.03 -0.14 -0.04 0.93 0.67 1og5B1 ILE 381 HD13 0.10 -0.00 -0.16 -0.04 0.88 0.77 1og5B1 PRO 382 HA -0.04 -0.09 0.53 -0.51 4.44 4.32 1og5B1 PRO 382 HB2 -0.04 0.11 -0.02 -0.04 2.28 2.29 1og5B1 PRO 382 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.01 1og5B1 PRO 382 HG2 -0.05 0.05 0.02 -0.04 2.03 2.01 1og5B1 PRO 382 HG3 -0.02 0.05 0.03 -0.04 2.03 2.05 1og5B1 PRO 382 HD2 -0.03 0.14 0.18 -0.04 3.68 3.93 1og5B1 PRO 382 HD3 -0.01 0.15 0.03 -0.04 3.65 3.78 1og5B1 LYS 383 H -0.06 -0.03 0.03 -0.55 8.42 7.81 1og5B1 LYS 383 HA -0.11 0.06 -0.00 -0.75 4.32 3.52 1og5B1 LYS 383 HB2 -0.06 -0.22 0.08 -0.04 1.87 1.63 1og5B1 LYS 383 HB3 -0.05 -0.02 0.07 -0.04 1.79 1.75 1og5B1 LYS 383 HG2 -0.07 0.04 -0.28 -0.04 1.46 1.10 1og5B1 LYS 383 HG3 -0.08 0.18 -0.27 -0.04 1.46 1.25 1og5B1 LYS 383 HD2 -0.05 0.03 0.10 -0.04 1.69 1.73 1og5B1 LYS 383 HD3 -0.04 -0.08 0.02 -0.04 1.68 1.54 1og5B1 LYS 383 HE2 -0.04 -0.05 -0.01 -0.04 2.99 2.85 1og5B1 LYS 383 HE3 -0.05 0.04 -0.05 -0.04 2.99 2.88 1og5B1 GLY 384 H -0.13 0.70 0.13 -0.55 8.43 8.58 1og5B1 GLY 384 HA2 -0.13 0.02 0.25 -0.51 4.01 3.64 1og5B1 GLY 384 HA3 -0.10 0.04 0.35 -0.51 4.01 3.79 1og5B1 THR 385 H -0.13 0.41 -0.25 -0.55 8.28 7.76 1og5B1 THR 385 HA -0.13 0.05 0.43 -0.75 4.39 3.99 1og5B1 THR 385 HB -0.14 -0.13 -0.03 -0.04 4.32 3.99 1og5B1 THR 385 HG23 -0.12 0.06 -0.12 -0.04 1.22 0.99 1og5B1 THR 386 H -0.19 0.19 0.26 -0.55 8.28 7.99 1og5B1 THR 386 HA -0.19 0.18 0.63 -0.75 4.39 4.25 1og5B1 THR 386 HB -0.33 0.03 0.16 -0.04 4.32 4.13 1og5B1 THR 386 HG23 -0.39 -0.01 -0.15 -0.04 1.22 0.63 1og5B1 ILE 387 H -0.10 0.84 0.14 -0.55 8.25 8.58 1og5B1 ILE 387 HA -0.08 0.27 1.05 -0.75 4.18 4.65 1og5B1 ILE 387 HB 0.07 -0.10 -0.10 -0.04 1.89 1.71 1og5B1 ILE 387 HG12 -0.11 0.10 -0.30 -0.04 1.49 1.14 1og5B1 ILE 387 HG13 -0.03 -0.05 -0.23 -0.04 1.21 0.85 1og5B1 ILE 387 HG23 0.03 -0.00 -0.24 -0.04 0.93 0.67 1og5B1 ILE 387 HD13 -0.07 0.01 -0.24 -0.04 0.88 0.54 1og5B1 LEU 388 H -0.09 0.80 0.29 -0.55 8.37 8.83 1og5B1 LEU 388 HA -0.05 0.18 0.96 -0.75 4.35 4.68 1og5B1 LEU 388 HB2 -0.06 -0.01 0.03 -0.04 1.64 1.56 1og5B1 LEU 388 HB3 -0.02 0.00 -0.10 -0.04 1.64 1.48 1og5B1 LEU 388 HG -0.05 -0.03 -0.23 -0.04 1.64 1.29 1og5B1 LEU 388 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.74 1og5B1 LEU 388 HD23 -0.14 0.04 -0.08 -0.04 0.89 0.66 1og5B1 ILE 389 H -0.00 0.32 0.10 -0.55 8.25 8.12 1og5B1 ILE 389 HA -0.05 0.11 0.80 -0.75 4.18 4.28 1og5B1 ILE 389 HB 0.04 0.05 0.04 -0.04 1.89 1.98 1og5B1 ILE 389 HG12 0.13 0.07 -0.08 -0.04 1.49 1.58 1og5B1 ILE 389 HG13 -0.03 0.01 -0.03 -0.04 1.21 1.12 1og5B1 ILE 389 HG23 -0.04 -0.03 -0.24 -0.04 0.93 0.58 1og5B1 ILE 389 HD13 -0.18 -0.00 -0.16 -0.04 0.88 0.50 1og5B1 SER 390 H -0.01 0.55 0.23 -0.55 8.46 8.67 1og5B1 SER 390 HA 0.03 0.18 0.83 -0.75 4.49 4.78 1og5B1 SER 390 HB2 0.14 0.01 0.05 -0.04 3.95 4.12 1og5B1 SER 390 HB3 0.03 0.18 0.38 -0.04 3.93 4.48 1og5B1 LEU 391 H -0.01 0.47 0.21 -0.55 8.37 8.49 1og5B1 LEU 391 HA -0.00 0.02 0.39 -0.75 4.35 4.01 1og5B1 LEU 391 HB2 -0.04 0.13 0.06 -0.04 1.64 1.76 1og5B1 LEU 391 HB3 -0.04 -0.02 0.02 -0.04 1.64 1.56 1og5B1 LEU 391 HG -0.02 0.05 -0.06 -0.04 1.64 1.57 1og5B1 LEU 391 HD13 -0.04 0.06 0.04 -0.04 0.93 0.95 1og5B1 LEU 391 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.76 1og5B1 THR 392 H -0.03 0.37 -0.08 -0.55 8.28 8.00 1og5B1 THR 392 HA -0.18 0.12 0.31 -0.75 4.39 3.88 1og5B1 THR 392 HB -0.02 -0.03 0.01 -0.04 4.32 4.24 1og5B1 THR 392 HG23 -0.30 0.02 -0.09 -0.04 1.22 0.81 1og5B1 SER 393 H -0.05 0.21 -0.26 -0.55 8.46 7.82 1og5B1 SER 393 HA 0.01 0.06 0.22 -0.75 4.49 4.02 1og5B1 SER 393 HB2 -0.54 -0.15 -0.03 -0.04 3.95 3.19 1og5B1 SER 393 HB3 -0.73 -0.07 0.02 -0.04 3.93 3.10 1og5B1 VAL 394 H 0.06 0.30 -0.64 -0.55 8.24 7.41 1og5B1 VAL 394 HA 0.31 -0.01 0.84 -0.75 4.13 4.53 1og5B1 VAL 394 HB 0.13 0.13 0.13 -0.04 2.12 2.47 1og5B1 VAL 394 HG13 0.27 0.03 -0.00 -0.04 0.97 1.23 1og5B1 VAL 394 HG23 0.07 -0.01 -0.13 -0.04 0.95 0.84 1og5B1 LEU 395 H 0.14 0.55 0.17 -0.55 8.37 8.68 1og5B1 LEU 395 HA 0.29 0.08 0.47 -0.75 4.35 4.43 1og5B1 LEU 395 HB2 0.06 0.05 0.15 -0.04 1.64 1.86 1og5B1 LEU 395 HB3 0.22 0.20 0.03 -0.04 1.64 2.06 1og5B1 LEU 395 HG 0.03 -0.04 0.07 -0.04 1.64 1.67 1og5B1 LEU 395 HD13 0.05 0.06 -0.01 -0.04 0.93 0.99 1og5B1 LEU 395 HD23 -0.08 -0.00 -0.07 -0.04 0.89 0.69 1og5B1 HIS 396 H 0.26 0.43 -0.24 -0.55 8.41 8.32 1og5B1 HIS 396 HA 0.09 0.28 0.83 -0.75 4.63 5.08 1og5B1 HIS 396 HB2 0.06 0.05 0.00 -0.04 3.26 3.33 1og5B1 HIS 396 HB3 0.06 -0.12 0.07 -0.04 3.20 3.17 1og5B1 HIS 396 HD2 -0.02 -0.15 -0.11 -0.04 6.97 6.65 1og5B1 HIS 396 HE1 -0.15 0.27 0.02 -0.04 7.75 7.85 1og5B1 ASP 397 H 0.37 0.34 -0.50 -0.55 8.40 8.07 1og5B1 ASP 397 HA 0.15 0.01 0.41 -0.75 4.63 4.44 1og5B1 ASP 397 HB2 0.29 0.20 0.18 -0.04 2.71 3.35 1og5B1 ASP 397 HB3 -0.08 -0.01 0.13 -0.04 2.70 2.70 1og5B1 ASN 398 H 0.08 0.10 0.20 -0.55 8.53 8.36 1og5B1 ASN 398 HA 0.07 0.30 0.19 -0.75 4.76 4.57 1og5B1 ASN 398 HB2 0.07 0.00 0.15 -0.04 2.88 3.06 1og5B1 ASN 398 HB3 0.03 -0.07 -0.01 -0.04 2.79 2.71 1og5B1 ASN 398 HD21 0.03 0.10 0.12 -0.04 7.03 7.24 1og5B1 ASN 398 HD22 0.01 -0.05 0.11 -0.04 7.74 7.77 1og5B1 LYS 399 H -0.07 -0.05 -0.26 -0.55 8.42 7.49 1og5B1 LYS 399 HA -0.09 0.20 0.60 -0.75 4.32 4.27 1og5B1 LYS 399 HB2 -0.06 -0.03 0.03 -0.04 1.87 1.77 1og5B1 LYS 399 HB3 -0.15 -0.06 0.04 -0.04 1.79 1.57 1og5B1 LYS 399 HG2 -0.14 0.03 -0.12 -0.04 1.46 1.18 1og5B1 LYS 399 HG3 -0.08 0.04 0.03 -0.04 1.46 1.41 1og5B1 LYS 399 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 1og5B1 LYS 399 HD3 -0.04 -0.05 -0.01 -0.04 1.68 1.55 1og5B1 LYS 399 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.84 1og5B1 LYS 399 HE3 -0.08 0.04 -0.04 -0.04 2.99 2.86 1og5B1 GLU 400 H -0.43 -0.02 -0.13 -0.55 8.60 7.48 1og5B1 GLU 400 HA -0.57 0.06 0.44 -0.75 4.29 3.47 1og5B1 GLU 400 HB2 -1.49 -0.13 0.08 -0.04 2.09 0.50 1og5B1 GLU 400 HB3 -1.25 0.12 0.04 -0.04 1.99 0.85 1og5B1 GLU 400 HG2 -1.23 -0.11 -0.02 -0.04 2.34 0.94 1og5B1 GLU 400 HG3 -1.61 0.16 -0.09 -0.04 2.34 0.75 1og5B1 PHE 401 H -0.17 0.40 -0.34 -0.55 8.34 7.68 1og5B1 PHE 401 HA -0.00 0.18 0.77 -0.75 4.62 4.82 1og5B1 PHE 401 HB2 0.00 0.07 0.03 -0.04 3.15 3.21 1og5B1 PHE 401 HB3 0.15 -0.02 -0.03 -0.04 3.06 3.12 1og5B1 PHE 401 HD2 -0.00 0.01 -0.08 -0.04 7.28 7.16 1og5B1 PHE 401 HE2 -0.32 0.11 -0.06 -0.04 7.38 7.07 1og5B1 PHE 401 HZ 0.23 -0.19 -0.22 -0.04 7.32 7.10 1og5B1 PRO 402 HA -0.00 0.20 0.38 -0.51 4.44 4.51 1og5B1 PRO 402 HB2 -0.10 -0.06 -0.00 -0.04 2.28 2.08 1og5B1 PRO 402 HB3 -0.05 -0.04 0.01 -0.04 2.02 1.90 1og5B1 PRO 402 HG2 -0.15 -0.01 0.00 -0.04 2.03 1.83 1og5B1 PRO 402 HG3 -0.10 0.06 0.03 -0.04 2.03 1.98 1og5B1 PRO 402 HD2 -0.21 0.10 0.02 -0.04 3.68 3.55 1og5B1 PRO 402 HD3 -0.16 0.27 -0.50 -0.04 3.65 3.22 1og5B1 ASN 403 H 0.20 0.14 -0.32 -0.55 8.53 8.00 1og5B1 ASN 403 HA 0.07 0.14 0.79 -0.75 4.76 5.01 1og5B1 ASN 403 HB2 0.12 -0.00 0.09 -0.04 2.88 3.05 1og5B1 ASN 403 HB3 0.08 -0.06 0.11 -0.04 2.79 2.88 1og5B1 ASN 403 HD21 0.02 -0.01 -0.09 -0.04 7.03 6.90 1og5B1 ASN 403 HD22 0.03 -0.01 -0.09 -0.04 7.74 7.63 1og5B1 PRO 404 HA -0.11 0.10 0.34 -0.51 4.44 4.25 1og5B1 PRO 404 HB2 -0.02 -0.01 -0.04 -0.04 2.28 2.16 1og5B1 PRO 404 HB3 0.10 0.12 -0.19 -0.04 2.02 2.01 1og5B1 PRO 404 HG2 0.06 -0.10 -0.01 -0.04 2.03 1.93 1og5B1 PRO 404 HG3 0.09 -0.01 -0.05 -0.04 2.03 2.02 1og5B1 PRO 404 HD2 0.07 0.03 0.06 -0.04 3.68 3.80 1og5B1 PRO 404 HD3 0.10 0.36 -0.16 -0.04 3.65 3.91 1og5B1 GLU 405 H 0.02 0.02 -0.37 -0.55 8.60 7.73 1og5B1 GLU 405 HA -0.08 0.25 0.72 -0.75 4.29 4.42 1og5B1 GLU 405 HB2 0.07 -0.04 -0.03 -0.04 2.09 2.05 1og5B1 GLU 405 HB3 0.07 -0.00 0.12 -0.04 1.99 2.14 1og5B1 GLU 405 HG2 0.06 -0.03 -0.04 -0.04 2.34 2.29 1og5B1 GLU 405 HG3 0.07 -0.04 -0.02 -0.04 2.34 2.31 1og5B1 MET 406 H 0.05 0.52 -0.21 -0.55 8.47 8.29 1og5B1 MET 406 HA 0.17 0.13 0.89 -0.75 4.52 4.95 1og5B1 MET 406 HB2 0.09 0.15 0.06 -0.04 2.15 2.41 1og5B1 MET 406 HB3 0.06 0.01 -0.07 -0.04 2.03 1.99 1og5B1 MET 406 HG2 0.10 0.04 -0.07 -0.04 2.63 2.65 1og5B1 MET 406 HG3 0.08 -0.08 -0.12 -0.04 2.56 2.41 1og5B1 MET 406 HE3 0.06 0.01 -0.07 -0.04 2.10 2.06 1og5B1 PHE 407 H -0.02 0.13 0.09 -0.55 8.34 7.99 1og5B1 PHE 407 HA -0.35 0.14 0.60 -0.75 4.62 4.26 1og5B1 PHE 407 HB2 -1.22 0.07 0.03 -0.04 3.15 1.99 1og5B1 PHE 407 HB3 -0.53 -0.03 0.14 -0.04 3.06 2.60 1og5B1 PHE 407 HD2 -0.75 0.04 -0.09 -0.04 7.28 6.44 1og5B1 PHE 407 HE2 -0.19 -0.02 -0.20 -0.04 7.38 6.93 1og5B1 PHE 407 HZ -0.11 -0.03 -0.11 -0.04 7.32 7.04 1og5B1 ASP 408 H -0.49 0.28 0.03 -0.55 8.40 7.66 1og5B1 ASP 408 HA -0.45 0.15 0.62 -0.75 4.63 4.20 1og5B1 ASP 408 HB2 -0.02 0.12 -0.39 -0.04 2.71 2.37 1og5B1 ASP 408 HB3 0.31 0.05 -0.05 -0.04 2.70 2.97 1og5B1 PRO 409 HA -0.20 0.14 0.24 -0.51 4.44 4.11 1og5B1 PRO 409 HB2 -0.34 0.02 -0.02 -0.04 2.28 1.90 1og5B1 PRO 409 HB3 -0.47 0.04 -0.07 -0.04 2.02 1.48 1og5B1 PRO 409 HG2 -0.24 0.03 0.00 -0.04 2.03 1.78 1og5B1 PRO 409 HG3 -0.50 0.07 -0.03 -0.04 2.03 1.53 1og5B1 PRO 409 HD2 -0.41 0.10 0.12 -0.04 3.68 3.45 1og5B1 PRO 409 HD3 -0.83 0.20 -0.01 -0.04 3.65 2.97 1og5B1 HIS 410 H -0.33 0.09 -0.42 -0.55 8.41 7.21 1og5B1 HIS 410 HA -0.04 0.07 0.25 -0.75 4.63 4.16 1og5B1 HIS 410 HB2 -0.10 0.00 -0.06 -0.04 3.26 3.07 1og5B1 HIS 410 HB3 -0.10 0.08 0.03 -0.04 3.20 3.17 1og5B1 HIS 410 HD2 -0.03 0.01 -0.04 -0.04 6.97 6.87 1og5B1 HIS 410 HE1 0.10 -0.01 -0.07 -0.04 7.75 7.72 1og5B1 HIS 411 H 0.10 0.51 -0.46 -0.55 8.41 8.02 1og5B1 HIS 411 HA -0.10 0.05 0.42 -0.75 4.63 4.24 1og5B1 HIS 411 HB2 -0.11 0.07 0.05 -0.04 3.26 3.24 1og5B1 HIS 411 HB3 -0.32 -0.02 0.00 -0.04 3.20 2.82 1og5B1 HIS 411 HD2 -0.12 0.04 0.08 -0.04 6.97 6.93 1og5B1 HIS 411 HE1 0.06 -0.08 -0.61 -0.04 7.75 7.08 1og5B1 PHE 412 H 0.07 0.59 -0.23 -0.55 8.34 8.22 1og5B1 PHE 412 HA -0.22 0.35 0.86 -0.75 4.62 4.86 1og5B1 PHE 412 HB2 -0.12 0.03 0.15 -0.04 3.15 3.17 1og5B1 PHE 412 HB3 -0.52 -0.13 0.19 -0.04 3.06 2.55 1og5B1 PHE 412 HD2 -0.21 0.04 -0.05 -0.04 7.28 7.02 1og5B1 PHE 412 HE2 0.00 -0.06 -0.11 -0.04 7.38 7.16 1og5B1 PHE 412 HZ 0.19 -0.01 -0.11 -0.04 7.32 7.35 1og5B1 LEU 413 H -0.06 0.54 -0.15 -0.55 8.37 8.15 1og5B1 LEU 413 HA -0.06 0.21 0.95 -0.75 4.35 4.69 1og5B1 LEU 413 HB2 0.15 -0.10 -0.00 -0.04 1.64 1.65 1og5B1 LEU 413 HB3 0.09 0.14 -0.06 -0.04 1.64 1.77 1og5B1 LEU 413 HG 0.06 0.02 -0.46 -0.04 1.64 1.21 1og5B1 LEU 413 HD13 0.23 -0.06 -0.25 -0.04 0.93 0.81 1og5B1 LEU 413 HD23 0.13 0.00 -0.37 -0.04 0.89 0.61 1og5B1 ASP 414 H -0.04 0.41 0.15 -0.55 8.40 8.37 1og5B1 ASP 414 HA -0.08 0.15 0.69 -0.75 4.63 4.63 1og5B1 ASP 414 HB2 -0.05 -0.16 0.19 -0.04 2.71 2.65 1og5B1 ASP 414 HB3 -0.06 0.05 0.02 -0.04 2.70 2.66 1og5B1 GLU 415 H -0.06 0.04 0.15 -0.55 8.60 8.19 1og5B1 GLU 415 HA -0.08 0.10 0.36 -0.75 4.29 3.91 1og5B1 GLU 415 HB2 -0.05 0.01 0.06 -0.04 2.09 2.06 1og5B1 GLU 415 HB3 -0.06 0.01 0.13 -0.04 1.99 2.03 1og5B1 GLU 415 HG2 -0.03 0.02 -0.22 -0.04 2.34 2.08 1og5B1 GLU 415 HG3 -0.03 0.00 -0.02 -0.04 2.34 2.25 1og5B1 GLY 416 H -0.02 -0.06 -0.10 -0.55 8.43 7.71 1og5B1 GLY 416 HA2 -0.00 0.15 0.66 -0.51 4.01 4.30 1og5B1 GLY 416 HA3 0.00 -0.02 0.27 -0.51 4.01 3.75 1og5B1 GLY 417 H 0.04 0.10 0.02 -0.55 8.43 8.04 1og5B1 GLY 417 HA2 0.09 0.29 0.43 -0.51 4.01 4.30 1og5B1 GLY 417 HA3 0.10 -0.03 0.34 -0.51 4.01 3.90 1og5B1 ASN 418 H 0.04 0.18 -0.68 -0.55 8.53 7.52 1og5B1 ASN 418 HA 0.10 0.12 0.60 -0.75 4.76 4.82 1og5B1 ASN 418 HB2 0.03 -0.00 -0.10 -0.04 2.88 2.77 1og5B1 ASN 418 HB3 0.06 0.04 0.05 -0.04 2.79 2.90 1og5B1 ASN 418 HD21 0.04 -0.01 -0.08 -0.04 7.03 6.94 1og5B1 ASN 418 HD22 0.06 0.08 -0.08 -0.04 7.74 7.76 1og5B1 PHE 419 H 0.20 0.08 0.17 -0.55 8.34 8.23 1og5B1 PHE 419 HA 0.01 0.30 0.53 -0.75 4.62 4.70 1og5B1 PHE 419 HB2 -0.02 -0.03 0.16 -0.04 3.15 3.22 1og5B1 PHE 419 HB3 -0.03 -0.07 0.13 -0.04 3.06 3.05 1og5B1 PHE 419 HD2 -0.08 0.01 -0.10 -0.04 7.28 7.07 1og5B1 PHE 419 HE2 -0.40 -0.04 -0.16 -0.04 7.38 6.74 1og5B1 PHE 419 HZ -1.37 -0.03 -0.08 -0.04 7.32 5.79 1og5B1 LYS 420 H -0.67 0.93 0.10 -0.55 8.42 8.23 1og5B1 LYS 420 HA -0.24 0.03 0.79 -0.75 4.32 4.15 1og5B1 LYS 420 HB2 -0.17 -0.09 -0.34 -0.04 1.87 1.23 1og5B1 LYS 420 HB3 -0.27 -0.01 -0.40 -0.04 1.79 1.08 1og5B1 LYS 420 HG2 -0.20 0.16 -0.22 -0.04 1.46 1.16 1og5B1 LYS 420 HG3 -0.14 -0.10 -0.08 -0.04 1.46 1.10 1og5B1 LYS 420 HD2 -0.15 -0.07 -0.06 -0.04 1.69 1.36 1og5B1 LYS 420 HD3 -0.13 -0.09 -0.20 -0.04 1.68 1.21 1og5B1 LYS 420 HE2 -0.21 -0.08 -0.27 -0.04 2.99 2.39 1og5B1 LYS 420 HE3 -0.23 0.04 -0.04 -0.04 2.99 2.71 1og5B1 LYS 421 H -0.16 0.09 0.05 -0.55 8.42 7.85 1og5B1 LYS 421 HA -0.05 0.08 0.39 -0.75 4.32 3.98 1og5B1 LYS 421 HB2 0.19 -0.01 0.06 -0.04 1.87 2.07 1og5B1 LYS 421 HB3 0.25 0.01 0.06 -0.04 1.79 2.06 1og5B1 LYS 421 HG2 0.03 -0.01 0.03 -0.04 1.46 1.46 1og5B1 LYS 421 HG3 0.06 -0.02 -0.30 -0.04 1.46 1.16 1og5B1 LYS 421 HD2 0.10 0.00 -0.07 -0.04 1.69 1.69 1og5B1 LYS 421 HD3 0.10 0.01 -0.02 -0.04 1.68 1.73 1og5B1 LYS 421 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 1og5B1 LYS 421 HE3 0.05 -0.03 -0.07 -0.04 2.99 2.90 1og5B1 SER 422 H 0.26 0.24 0.20 -0.55 8.46 8.61 1og5B1 SER 422 HA 0.06 0.15 0.72 -0.75 4.49 4.67 1og5B1 SER 422 HB2 -0.03 0.30 -0.04 -0.04 3.95 4.13 1og5B1 SER 422 HB3 0.51 0.02 0.04 -0.04 3.93 4.46 1og5B1 LYS 423 H 0.13 0.22 0.11 -0.55 8.42 8.32 1og5B1 LYS 423 HA 0.18 0.16 0.49 -0.75 4.32 4.40 1og5B1 LYS 423 HB2 0.07 0.02 0.11 -0.04 1.87 2.03 1og5B1 LYS 423 HB3 0.06 0.01 0.06 -0.04 1.79 1.88 1og5B1 LYS 423 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 1og5B1 LYS 423 HG3 -0.66 0.02 -0.18 -0.04 1.46 0.60 1og5B1 LYS 423 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1og5B1 LYS 423 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1og5B1 LYS 423 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.92 1og5B1 LYS 423 HE3 -0.49 -0.03 -0.06 -0.04 2.99 2.37 1og5B1 TYR 424 H 0.40 0.03 -0.50 -0.55 8.29 7.67 1og5B1 TYR 424 HA 0.18 0.11 0.57 -0.75 4.56 4.68 1og5B1 TYR 424 HB2 0.04 0.03 -0.02 -0.04 3.06 3.06 1og5B1 TYR 424 HB3 0.33 0.30 0.10 -0.04 2.98 3.67 1og5B1 TYR 424 HD2 -0.10 0.04 0.07 -0.04 7.15 7.11 1og5B1 TYR 424 HE2 -0.21 -0.04 0.03 -0.04 6.85 6.58 1og5B1 PHE 425 H 0.55 0.30 -0.45 -0.55 8.34 8.19 1og5B1 PHE 425 HA 0.36 0.13 0.59 -0.75 4.62 4.95 1og5B1 PHE 425 HB2 0.63 -0.01 0.09 -0.04 3.15 3.81 1og5B1 PHE 425 HB3 0.37 0.06 0.23 -0.04 3.06 3.67 1og5B1 PHE 425 HD2 0.30 0.03 0.01 -0.04 7.28 7.58 1og5B1 PHE 425 HE2 -0.01 0.10 0.03 -0.04 7.38 7.46 1og5B1 PHE 425 HZ -0.25 -0.01 -0.02 -0.04 7.32 7.00 1og5B1 MET 426 H 0.05 0.33 -0.04 -0.55 8.47 8.26 1og5B1 MET 426 HA -0.00 0.26 0.86 -0.75 4.52 4.88 1og5B1 MET 426 HB2 0.06 0.05 0.00 -0.04 2.15 2.21 1og5B1 MET 426 HB3 0.02 -0.13 0.08 -0.04 2.03 1.96 1og5B1 MET 426 HG2 0.10 0.09 -0.22 -0.04 2.63 2.56 1og5B1 MET 426 HG3 0.16 0.03 -0.46 -0.04 2.56 2.25 1og5B1 MET 426 HE3 0.05 0.02 -0.10 -0.04 2.10 2.03 1og5B1 PRO 427 HA -0.26 0.12 0.41 -0.51 4.44 4.20 1og5B1 PRO 427 HB2 -0.64 0.01 -0.00 -0.04 2.28 1.60 1og5B1 PRO 427 HB3 -0.43 0.14 -0.03 -0.04 2.02 1.66 1og5B1 PRO 427 HG2 -0.88 -0.01 -0.05 -0.04 2.03 1.05 1og5B1 PRO 427 HG3 -1.12 0.07 -0.05 -0.04 2.03 0.88 1og5B1 PRO 427 HD2 -0.92 0.23 -0.27 -0.04 3.68 2.68 1og5B1 PRO 427 HD3 -1.31 0.09 -0.13 -0.04 3.65 2.26 1og5B1 PHE 428 H -0.02 0.17 -0.38 -0.55 8.34 7.56 1og5B1 PHE 428 HA -0.05 0.17 0.72 -0.75 4.62 4.70 1og5B1 PHE 428 HB2 -0.04 0.10 -0.03 -0.04 3.15 3.15 1og5B1 PHE 428 HB3 -0.02 -0.13 0.15 -0.04 3.06 3.02 1og5B1 PHE 428 HD2 -0.07 0.01 -0.07 -0.04 7.28 7.12 1og5B1 PHE 428 HE2 0.01 0.00 -0.09 -0.04 7.38 7.26 1og5B1 PHE 428 HZ -0.01 -0.01 -0.12 -0.04 7.32 7.14 1og5B1 SER 429 H -0.01 0.44 -0.49 -0.55 8.46 7.85 1og5B1 SER 429 HA 0.02 0.10 0.25 -0.75 4.49 4.11 1og5B1 SER 429 HB2 0.04 -0.01 -0.16 -0.04 3.95 3.78 1og5B1 SER 429 HB3 0.08 0.19 0.20 -0.04 3.93 4.35 1og5B1 ALA 430 H 0.05 0.29 0.13 -0.55 8.40 8.32 1og5B1 ALA 430 HA 0.06 0.13 0.56 -0.75 4.34 4.34 1og5B1 ALA 430 HB3 0.01 0.01 -0.14 -0.04 1.41 1.25 1og5B1 GLY 431 H 0.04 0.10 0.08 -0.55 8.43 8.11 1og5B1 GLY 431 HA2 0.03 0.04 0.33 -0.51 4.01 3.91 1og5B1 GLY 431 HA3 0.02 0.28 0.61 -0.51 4.01 4.41 1og5B1 LYS 432 H 0.09 0.27 0.19 -0.55 8.42 8.41 1og5B1 LYS 432 HA 0.17 0.03 0.36 -0.75 4.32 4.13 1og5B1 LYS 432 HB2 0.23 0.11 0.08 -0.04 1.87 2.25 1og5B1 LYS 432 HB3 0.51 0.00 0.04 -0.04 1.79 2.30 1og5B1 LYS 432 HG2 0.11 -0.06 0.03 -0.04 1.46 1.50 1og5B1 LYS 432 HG3 0.15 0.05 -0.26 -0.04 1.46 1.37 1og5B1 LYS 432 HD2 0.19 -0.01 -0.02 -0.04 1.69 1.81 1og5B1 LYS 432 HD3 0.13 0.02 0.02 -0.04 1.68 1.81 1og5B1 LYS 432 HE2 0.06 -0.00 -0.02 -0.04 2.99 2.99 1og5B1 LYS 432 HE3 0.07 0.01 -0.03 -0.04 2.99 3.00 1og5B1 ARG 433 H 0.18 0.13 -0.32 -0.55 8.46 7.89 1og5B1 ARG 433 HA 0.38 0.19 0.77 -0.75 4.34 4.93 1og5B1 ARG 433 HB2 0.32 0.02 0.01 -0.04 1.90 2.21 1og5B1 ARG 433 HB3 0.07 -0.03 0.10 -0.04 1.80 1.90 1og5B1 ARG 433 HG2 -0.02 -0.11 -0.17 -0.04 1.67 1.33 1og5B1 ARG 433 HG3 0.04 0.11 -0.06 -0.04 1.67 1.72 1og5B1 ARG 433 HD2 -0.27 -0.01 -0.02 -0.04 3.22 2.87 1og5B1 ARG 433 HD3 0.00 -0.07 -0.02 -0.04 3.22 3.10 1og5B1 ILE 434 H 0.14 0.35 -0.51 -0.55 8.25 7.68 1og5B1 ILE 434 HA 0.11 0.08 0.19 -0.75 4.18 3.79 1og5B1 ILE 434 HB 0.08 -0.07 -0.17 -0.04 1.89 1.68 1og5B1 ILE 434 HG12 0.05 -0.01 -0.19 -0.04 1.49 1.29 1og5B1 ILE 434 HG13 0.11 0.17 -0.33 -0.04 1.21 1.12 1og5B1 ILE 434 HG23 0.06 0.01 -0.16 -0.04 0.93 0.80 1og5B1 ILE 434 HD13 0.06 -0.05 -0.09 -0.04 0.88 0.76 1og5B1 CYS 435 H 0.13 0.51 0.19 -0.55 8.50 8.79 1og5B1 CYS 435 HA 0.09 0.03 0.37 -0.75 4.58 4.32 1og5B1 CYS 435 HB2 0.26 0.17 0.19 -0.04 2.97 3.56 1og5B1 CYS 435 HB3 0.10 -0.11 0.06 -0.04 2.97 2.97 1og5B1 VAL 436 H 0.07 0.16 0.15 -0.55 8.24 8.06 1og5B1 VAL 436 HA 0.02 0.17 0.50 -0.75 4.13 4.08 1og5B1 VAL 436 HB 0.05 -0.07 0.08 -0.04 2.12 2.14 1og5B1 VAL 436 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 1og5B1 VAL 436 HG23 0.09 0.04 0.02 -0.04 0.95 1.06 1og5B1 GLY 437 H 0.02 0.08 -0.31 -0.55 8.43 7.67 1og5B1 GLY 437 HA2 -0.05 0.19 0.65 -0.51 4.01 4.29 1og5B1 GLY 437 HA3 -0.02 0.06 0.25 -0.51 4.01 3.79 1og5B1 GLU 438 H -0.15 0.52 -0.55 -0.55 8.60 7.87 1og5B1 GLU 438 HA -1.04 0.04 0.24 -0.75 4.29 2.79 1og5B1 GLU 438 HB2 -0.33 0.21 0.03 -0.04 2.09 1.96 1og5B1 GLU 438 HB3 -0.25 -0.03 0.04 -0.04 1.99 1.71 1og5B1 GLU 438 HG2 -0.46 -0.04 -0.19 -0.04 2.34 1.60 1og5B1 GLU 438 HG3 -1.26 -0.03 -0.02 -0.04 2.34 0.99 1og5B1 ALA 439 H -0.17 0.20 -0.18 -0.55 8.40 7.71 1og5B1 ALA 439 HA -0.15 0.08 0.30 -0.75 4.34 3.81 1og5B1 ALA 439 HB3 -0.10 0.03 0.04 -0.04 1.41 1.34 1og5B1 LEU 440 H -0.10 0.12 -0.27 -0.55 8.37 7.58 1og5B1 LEU 440 HA -0.08 -0.00 0.31 -0.75 4.35 3.82 1og5B1 LEU 440 HB2 -0.07 0.06 0.08 -0.04 1.64 1.67 1og5B1 LEU 440 HB3 -0.05 0.07 0.13 -0.04 1.64 1.74 1og5B1 LEU 440 HG -0.04 0.02 -0.20 -0.04 1.64 1.39 1og5B1 LEU 440 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.80 1og5B1 LEU 440 HD23 -0.06 0.01 -0.04 -0.04 0.89 0.76 1og5B1 ALA 441 H -0.05 0.78 -0.08 -0.55 8.40 8.51 1og5B1 ALA 441 HA 0.04 -0.01 0.34 -0.75 4.34 3.95 1og5B1 ALA 441 HB3 0.21 0.03 0.04 -0.04 1.41 1.66 1og5B1 GLY 442 H -0.08 0.46 -0.31 -0.55 8.43 7.95 1og5B1 GLY 442 HA2 0.04 0.01 0.30 -0.51 4.01 3.84 1og5B1 GLY 442 HA3 -0.05 0.07 0.29 -0.51 4.01 3.80 1og5B1 MET 443 H -0.08 0.51 -0.12 -0.55 8.47 8.24 1og5B1 MET 443 HA -0.03 -0.03 0.37 -0.75 4.52 4.08 1og5B1 MET 443 HB2 -0.11 0.17 0.15 -0.04 2.15 2.32 1og5B1 MET 443 HB3 -0.09 -0.09 0.01 -0.04 2.03 1.82 1og5B1 MET 443 HG2 -0.08 -0.07 0.02 -0.04 2.63 2.46 1og5B1 MET 443 HG3 -0.09 0.24 0.01 -0.04 2.56 2.69 1og5B1 MET 443 HE3 -0.10 -0.02 0.00 -0.04 2.10 1.93 1og5B1 GLU 444 H -0.15 0.59 -0.07 -0.55 8.60 8.43 1og5B1 GLU 444 HA -0.93 -0.03 0.27 -0.75 4.29 2.84 1og5B1 GLU 444 HB2 -0.10 0.11 0.16 -0.04 2.09 2.22 1og5B1 GLU 444 HB3 -0.26 -0.02 -0.01 -0.04 1.99 1.67 1og5B1 GLU 444 HG2 -0.31 -0.07 -0.01 -0.04 2.34 1.91 1og5B1 GLU 444 HG3 -0.13 0.14 -0.01 -0.04 2.34 2.30 1og5B1 LEU 445 H -0.04 0.70 -0.06 -0.55 8.37 8.43 1og5B1 LEU 445 HA 0.07 0.00 0.29 -0.75 4.35 3.96 1og5B1 LEU 445 HB2 0.07 0.06 0.10 -0.04 1.64 1.83 1og5B1 LEU 445 HB3 0.08 -0.03 0.01 -0.04 1.64 1.66 1og5B1 LEU 445 HG 0.08 0.13 0.07 -0.04 1.64 1.88 1og5B1 LEU 445 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.88 1og5B1 LEU 445 HD23 0.10 -0.01 -0.06 -0.04 0.89 0.89 1og5B1 PHE 446 H 0.11 0.52 -0.16 -0.55 8.34 8.26 1og5B1 PHE 446 HA -0.00 0.03 0.29 -0.75 4.62 4.18 1og5B1 PHE 446 HB2 -0.05 0.02 0.08 -0.04 3.15 3.16 1og5B1 PHE 446 HB3 -0.07 0.04 0.12 -0.04 3.06 3.10 1og5B1 PHE 446 HD2 -0.03 -0.01 -0.18 -0.04 7.28 7.02 1og5B1 PHE 446 HE2 -0.01 0.05 -0.12 -0.04 7.38 7.27 1og5B1 PHE 446 HZ 0.00 0.03 -0.27 -0.04 7.32 7.04 1og5B1 LEU 447 H 0.00 0.70 -0.00 -0.55 8.37 8.52 1og5B1 LEU 447 HA -0.13 0.01 0.42 -0.75 4.35 3.90 1og5B1 LEU 447 HB2 -0.18 0.08 -0.01 -0.04 1.64 1.49 1og5B1 LEU 447 HB3 0.01 -0.01 -0.07 -0.04 1.64 1.54 1og5B1 LEU 447 HG 0.13 0.10 0.04 -0.04 1.64 1.87 1og5B1 LEU 447 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.72 1og5B1 LEU 447 HD23 0.17 -0.01 -0.38 -0.04 0.89 0.63 1og5B1 PHE 448 H -0.14 0.65 -0.11 -0.55 8.34 8.20 1og5B1 PHE 448 HA 0.02 0.01 0.40 -0.75 4.62 4.29 1og5B1 PHE 448 HB2 0.03 0.12 0.12 -0.04 3.15 3.39 1og5B1 PHE 448 HB3 0.03 -0.05 -0.02 -0.04 3.06 2.98 1og5B1 PHE 448 HD2 0.03 -0.02 -0.11 -0.04 7.28 7.14 1og5B1 PHE 448 HE2 0.04 0.02 -0.12 -0.04 7.38 7.27 1og5B1 PHE 448 HZ 0.04 -0.01 -0.13 -0.04 7.32 7.19 1og5B1 LEU 449 H 0.11 0.52 -0.06 -0.55 8.37 8.39 1og5B1 LEU 449 HA 0.11 0.01 0.34 -0.75 4.35 4.06 1og5B1 LEU 449 HB2 0.00 0.13 0.16 -0.04 1.64 1.89 1og5B1 LEU 449 HB3 0.05 -0.05 0.01 -0.04 1.64 1.60 1og5B1 LEU 449 HG 0.12 0.06 0.14 -0.04 1.64 1.92 1og5B1 LEU 449 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.92 1og5B1 LEU 449 HD23 0.12 -0.02 -0.02 -0.04 0.89 0.93 1og5B1 THR 450 H -0.18 0.56 -0.16 -0.55 8.28 7.95 1og5B1 THR 450 HA -0.09 0.01 0.31 -0.75 4.39 3.88 1og5B1 THR 450 HB -0.20 -0.02 0.02 -0.04 4.32 4.08 1og5B1 THR 450 HG23 -0.66 0.00 0.02 -0.04 1.22 0.54 1og5B1 SER 451 H 0.00 0.47 -0.25 -0.55 8.46 8.14 1og5B1 SER 451 HA 0.01 0.03 0.36 -0.75 4.49 4.14 1og5B1 SER 451 HB2 0.12 0.08 0.19 -0.04 3.95 4.30 1og5B1 SER 451 HB3 0.07 -0.05 -0.01 -0.04 3.93 3.90 1og5B1 ILE 452 H 0.11 0.58 -0.13 -0.55 8.25 8.25 1og5B1 ILE 452 HA 0.30 -0.01 0.34 -0.75 4.18 4.06 1og5B1 ILE 452 HB 0.17 0.12 0.14 -0.04 1.89 2.27 1og5B1 ILE 452 HG12 0.12 -0.07 -0.06 -0.04 1.49 1.44 1og5B1 ILE 452 HG13 0.12 0.19 0.02 -0.04 1.21 1.50 1og5B1 ILE 452 HG23 0.37 -0.01 -0.22 -0.04 0.93 1.02 1og5B1 ILE 452 HD13 0.11 -0.04 -0.12 -0.04 0.88 0.79 1og5B1 LEU 453 H 0.10 0.57 -0.06 -0.55 8.37 8.43 1og5B1 LEU 453 HA 0.14 0.21 0.47 -0.75 4.35 4.41 1og5B1 LEU 453 HB2 0.05 0.03 0.08 -0.04 1.64 1.77 1og5B1 LEU 453 HB3 0.06 -0.05 0.02 -0.04 1.64 1.63 1og5B1 LEU 453 HG 0.10 0.05 0.02 -0.04 1.64 1.77 1og5B1 LEU 453 HD13 0.08 -0.03 -0.04 -0.04 0.93 0.90 1og5B1 LEU 453 HD23 0.11 0.00 -0.06 -0.04 0.89 0.90 1og5B1 GLN 454 H 0.02 0.50 -0.21 -0.55 8.47 8.23 1og5B1 GLN 454 HA -0.00 -0.01 0.42 -0.75 4.36 4.01 1og5B1 GLN 454 HB2 -0.01 -0.07 0.07 -0.04 2.15 2.09 1og5B1 GLN 454 HB3 -0.02 0.06 0.13 -0.04 2.02 2.15 1og5B1 GLN 454 HG2 -0.05 0.01 -0.29 -0.04 2.40 2.02 1og5B1 GLN 454 HG3 -0.02 0.00 0.03 -0.04 2.39 2.36 1og5B1 GLN 454 HE21 -0.00 0.36 -0.21 -0.04 6.97 7.08 1og5B1 GLN 454 HE22 -0.00 0.16 -0.28 -0.04 7.69 7.53 1og5B1 ASN 455 H -0.08 0.28 -0.39 -0.55 8.53 7.79 1og5B1 ASN 455 HA -0.24 0.16 0.96 -0.75 4.76 4.89 1og5B1 ASN 455 HB2 -0.54 0.10 0.10 -0.04 2.88 2.50 1og5B1 ASN 455 HB3 -0.93 -0.11 0.02 -0.04 2.79 1.73 1og5B1 ASN 455 HD21 -0.07 -0.09 -0.03 -0.04 7.03 6.81 1og5B1 ASN 455 HD22 -0.08 0.55 0.11 -0.04 7.74 8.28 1og5B1 PHE 456 H 0.05 0.55 0.10 -0.55 8.34 8.49 1og5B1 PHE 456 HA 0.07 0.15 0.85 -0.75 4.62 4.93 1og5B1 PHE 456 HB2 0.22 -0.04 -0.22 -0.04 3.15 3.08 1og5B1 PHE 456 HB3 0.17 -0.04 -0.19 -0.04 3.06 2.96 1og5B1 PHE 456 HD2 0.13 0.06 -0.29 -0.04 7.28 7.14 1og5B1 PHE 456 HE2 0.01 -0.05 -0.08 -0.04 7.38 7.22 1og5B1 PHE 456 HZ -0.02 0.12 -0.06 -0.04 7.32 7.32 1og5B1 ASN 457 H 0.22 0.67 0.24 -0.55 8.53 9.12 1og5B1 ASN 457 HA 0.08 0.11 0.69 -0.75 4.76 4.90 1og5B1 ASN 457 HB2 0.07 0.03 0.04 -0.04 2.88 2.98 1og5B1 ASN 457 HB3 0.04 -0.04 0.01 -0.04 2.79 2.76 1og5B1 ASN 457 HD21 0.04 -0.05 -0.08 -0.04 7.03 6.89 1og5B1 ASN 457 HD22 0.05 0.02 -0.10 -0.04 7.74 7.67 1og5B1 LEU 458 H 0.01 0.16 0.08 -0.55 8.37 8.07 1og5B1 LEU 458 HA -0.18 0.32 1.08 -0.75 4.35 4.82 1og5B1 LEU 458 HB2 -0.07 -0.01 0.04 -0.04 1.64 1.56 1og5B1 LEU 458 HB3 -0.20 0.02 -0.03 -0.04 1.64 1.38 1og5B1 LEU 458 HG 0.02 -0.02 -0.11 -0.04 1.64 1.48 1og5B1 LEU 458 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.76 1og5B1 LEU 458 HD23 -0.07 0.02 -0.35 -0.04 0.89 0.44 1og5B1 LYS 459 H -0.13 0.54 0.28 -0.55 8.42 8.56 1og5B1 LYS 459 HA -0.04 0.16 0.94 -0.75 4.32 4.62 1og5B1 LYS 459 HB2 -0.03 0.02 0.03 -0.04 1.87 1.85 1og5B1 LYS 459 HB3 -0.05 -0.06 0.02 -0.04 1.79 1.66 1og5B1 LYS 459 HG2 -0.02 0.03 0.10 -0.04 1.46 1.52 1og5B1 LYS 459 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 1og5B1 LYS 459 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 1og5B1 LYS 459 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.54 1og5B1 LYS 459 HE2 -0.01 0.05 0.04 -0.04 2.99 3.03 1og5B1 LYS 459 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.93 1og5B1 SER 460 H -0.04 0.18 0.17 -0.55 8.46 8.22 1og5B1 SER 460 HA -0.05 0.19 0.85 -0.75 4.49 4.72 1og5B1 SER 460 HB2 -0.06 0.14 -0.02 -0.04 3.95 3.97 1og5B1 SER 460 HB3 -0.04 -0.03 0.06 -0.04 3.93 3.88 1og5B1 LEU 461 H -0.02 0.22 0.13 -0.55 8.37 8.15 1og5B1 LEU 461 HA -0.01 0.17 0.56 -0.75 4.35 4.32 1og5B1 LEU 461 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 1og5B1 LEU 461 HB3 0.01 0.03 0.04 -0.04 1.64 1.67 1og5B1 LEU 461 HG -0.01 0.02 -0.10 -0.04 1.64 1.50 1og5B1 LEU 461 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 1og5B1 LEU 461 HD23 -0.02 -0.01 -0.18 -0.04 0.89 0.64 1og5B1 VAL 462 H -0.00 0.07 -0.02 -0.55 8.24 7.73 1og5B1 VAL 462 HA -0.00 0.29 1.01 -0.75 4.13 4.67 1og5B1 VAL 462 HB 0.02 -0.04 -0.03 -0.04 2.12 2.03 1og5B1 VAL 462 HG13 0.01 0.01 0.08 -0.04 0.97 1.02 1og5B1 VAL 462 HG23 0.01 0.01 0.08 -0.04 0.95 1.01 1og5B1 ASP 463 H -0.02 0.19 -0.29 -0.55 8.40 7.73 1og5B1 ASP 463 HA -0.02 0.09 0.38 -0.75 4.63 4.33 1og5B1 ASP 463 HB2 -0.01 0.01 -0.18 -0.04 2.71 2.49 1og5B1 ASP 463 HB3 -0.01 0.06 0.01 -0.04 2.70 2.72 1og5B1 PRO 464 HA -0.08 0.08 0.21 -0.51 4.44 4.13 1og5B1 PRO 464 HB2 -0.08 0.16 0.10 -0.04 2.28 2.41 1og5B1 PRO 464 HB3 -0.08 0.20 0.16 -0.04 2.02 2.26 1og5B1 PRO 464 HG2 -0.03 -0.05 0.13 -0.04 2.03 2.04 1og5B1 PRO 464 HG3 -0.03 0.06 0.13 -0.04 2.03 2.14 1og5B1 PRO 464 HD2 -0.02 0.05 0.17 -0.04 3.68 3.84 1og5B1 PRO 464 HD3 -0.03 0.13 0.21 -0.04 3.65 3.91 1og5B1 LYS 465 H -0.03 0.01 -0.17 -0.55 8.42 7.67 1og5B1 LYS 465 HA -0.03 0.05 0.28 -0.75 4.32 3.87 1og5B1 LYS 465 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.84 1og5B1 LYS 465 HB3 -0.01 0.01 0.05 -0.04 1.79 1.80 1og5B1 LYS 465 HG2 -0.02 0.02 0.07 -0.04 1.46 1.49 1og5B1 LYS 465 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 1og5B1 LYS 465 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 1og5B1 LYS 465 HD3 -0.00 0.03 0.04 -0.04 1.68 1.70 1og5B1 LYS 465 HE2 0.00 0.01 0.03 -0.04 2.99 2.98 1og5B1 LYS 465 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 1og5B1 ASN 466 H -0.02 0.37 -0.23 -0.55 8.53 8.10 1og5B1 ASN 466 HA -0.01 0.04 0.54 -0.75 4.76 4.58 1og5B1 ASN 466 HB2 -0.01 0.37 0.29 -0.04 2.88 3.49 1og5B1 ASN 466 HB3 0.00 -0.08 0.03 -0.04 2.79 2.70 1og5B1 ASN 466 HD21 0.00 -0.08 -0.01 -0.04 7.03 6.90 1og5B1 ASN 466 HD22 -0.00 0.11 0.04 -0.04 7.74 7.85 1og5B1 LEU 467 H -0.03 0.16 0.04 -0.55 8.37 8.00 1og5B1 LEU 467 HA -0.00 -0.12 0.35 -0.75 4.35 3.82 1og5B1 LEU 467 HB2 -0.05 0.09 -0.05 -0.04 1.64 1.59 1og5B1 LEU 467 HB3 -0.03 -0.10 0.08 -0.04 1.64 1.56 1og5B1 LEU 467 HG -0.09 0.17 -0.02 -0.04 1.64 1.66 1og5B1 LEU 467 HD13 -0.15 -0.01 -0.14 -0.04 0.93 0.58 1og5B1 LEU 467 HD23 -0.06 0.01 -0.25 -0.04 0.89 0.55 1og5B1 ASP 468 H 0.01 0.04 0.20 -0.55 8.40 8.09 1og5B1 ASP 468 HA 0.02 0.11 0.75 -0.75 4.63 4.76 1og5B1 ASP 468 HB2 0.03 0.05 0.15 -0.04 2.71 2.89 1og5B1 ASP 468 HB3 0.03 -0.03 0.18 -0.04 2.70 2.84 1og5B1 THR 469 H 0.08 0.11 0.18 -0.55 8.28 8.10 1og5B1 THR 469 HA 0.10 0.24 0.89 -0.75 4.39 4.87 1og5B1 THR 469 HB 0.19 -0.00 0.06 -0.04 4.32 4.53 1og5B1 THR 469 HG23 -0.06 0.03 -0.20 -0.04 1.22 0.95 1og5B1 THR 470 H 0.13 -0.06 0.02 -0.55 8.28 7.81 1og5B1 THR 470 HA 0.18 0.14 0.47 -0.75 4.39 4.42 1og5B1 THR 470 HB 0.08 0.01 0.03 -0.04 4.32 4.39 1og5B1 THR 470 HG23 0.07 0.02 0.07 -0.04 1.22 1.34 1og5B1 PRO 471 HA 0.24 0.10 0.48 -0.51 4.44 4.75 1og5B1 PRO 471 HB2 0.02 -0.10 0.01 -0.04 2.28 2.17 1og5B1 PRO 471 HB3 0.13 0.06 0.04 -0.04 2.02 2.22 1og5B1 PRO 471 HG2 -0.22 0.14 0.05 -0.04 2.03 1.96 1og5B1 PRO 471 HG3 -0.04 0.05 0.04 -0.04 2.03 2.04 1og5B1 PRO 471 HD2 -0.04 0.01 0.20 -0.04 3.68 3.81 1og5B1 PRO 471 HD3 -0.03 0.16 0.24 -0.04 3.65 3.97 1og5B1 VAL 472 H 0.06 0.69 0.34 -0.55 8.24 8.78 1og5B1 VAL 472 HA 0.02 0.06 0.80 -0.75 4.13 4.26 1og5B1 VAL 472 HB 0.01 0.10 0.08 -0.04 2.12 2.28 1og5B1 VAL 472 HG13 0.01 -0.03 -0.15 -0.04 0.97 0.76 1og5B1 VAL 472 HG23 0.03 0.01 -0.07 -0.04 0.95 0.88 1og5B1 VAL 473 H -0.00 0.12 0.07 -0.55 8.24 7.88 1og5B1 VAL 473 HA -0.01 0.25 0.87 -0.75 4.13 4.48 1og5B1 VAL 473 HB -0.04 -0.09 0.03 -0.04 2.12 1.97 1og5B1 VAL 473 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.65 1og5B1 VAL 473 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.80 1og5B1 ASN 474 H -0.03 0.69 0.23 -0.55 8.53 8.88 1og5B1 ASN 474 HA -0.05 0.11 0.96 -0.75 4.76 5.04 1og5B1 ASN 474 HB2 -0.02 -0.01 0.28 -0.04 2.88 3.09 1og5B1 ASN 474 HB3 -0.02 0.24 0.17 -0.04 2.79 3.13 1og5B1 ASN 474 HD21 0.00 -0.06 -0.16 -0.04 7.03 6.77 1og5B1 ASN 474 HD22 -0.01 0.04 -0.12 -0.04 7.74 7.61 1og5B1 GLY 475 H -0.15 0.45 0.16 -0.55 8.43 8.34 1og5B1 GLY 475 HA2 -0.38 0.07 0.45 -0.51 4.01 3.65 1og5B1 GLY 475 HA3 -0.20 0.08 0.70 -0.51 4.01 4.07 1og5B1 PHE 476 H -0.01 0.33 0.20 -0.55 8.34 8.31 1og5B1 PHE 476 HA -0.05 0.11 0.87 -0.75 4.62 4.80 1og5B1 PHE 476 HB2 -0.11 0.03 0.08 -0.04 3.15 3.11 1og5B1 PHE 476 HB3 -0.10 0.04 0.17 -0.04 3.06 3.13 1og5B1 PHE 476 HD2 -0.13 -0.01 -0.06 -0.04 7.28 7.04 1og5B1 PHE 476 HE2 -0.15 -0.03 -0.10 -0.04 7.38 7.05 1og5B1 PHE 476 HZ 0.01 -0.01 -0.12 -0.04 7.32 7.16 1og5B1 ALA 477 H -0.01 0.26 -0.14 -0.55 8.40 7.96 1og5B1 ALA 477 HA 0.02 0.31 0.90 -0.75 4.34 4.82 1og5B1 ALA 477 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 1og5B1 SER 478 H 0.02 0.53 0.33 -0.55 8.46 8.79 1og5B1 SER 478 HA 0.02 0.12 0.84 -0.75 4.49 4.71 1og5B1 SER 478 HB2 0.04 -0.01 0.01 -0.04 3.95 3.95 1og5B1 SER 478 HB3 0.08 -0.01 0.01 -0.04 3.93 3.96 1og5B1 VAL 479 H 0.06 0.57 0.37 -0.55 8.24 8.69 1og5B1 VAL 479 HA 0.06 0.10 0.59 -0.75 4.13 4.13 1og5B1 VAL 479 HB -0.00 0.00 0.13 -0.04 2.12 2.21 1og5B1 VAL 479 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.73 1og5B1 VAL 479 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 1og5B1 PRO 480 HA -0.45 0.18 0.70 -0.51 4.44 4.36 1og5B1 PRO 480 HB2 -0.52 0.19 -0.01 -0.04 2.28 1.90 1og5B1 PRO 480 HB3 -2.34 0.00 0.05 -0.04 2.02 -0.31 1og5B1 PRO 480 HG2 -0.15 0.01 -0.07 -0.04 2.03 1.79 1og5B1 PRO 480 HG3 -0.25 -0.03 -0.06 -0.04 2.03 1.64 1og5B1 PRO 480 HD2 -0.07 0.03 0.20 -0.04 3.68 3.80 1og5B1 PRO 480 HD3 -0.12 0.13 0.09 -0.04 3.65 3.72 1og5B1 PRO 481 HA 0.04 0.01 0.48 -0.51 4.44 4.46 1og5B1 PRO 481 HB2 0.07 0.04 0.06 -0.04 2.28 2.41 1og5B1 PRO 481 HB3 0.03 -0.01 0.08 -0.04 2.02 2.09 1og5B1 PRO 481 HG2 -0.02 -0.01 0.00 -0.04 2.03 1.96 1og5B1 PRO 481 HG3 0.01 0.23 0.03 -0.04 2.03 2.26 1og5B1 PRO 481 HD2 -0.23 0.07 0.13 -0.04 3.68 3.61 1og5B1 PRO 481 HD3 -0.03 0.27 0.04 -0.04 3.65 3.89 1og5B1 PHE 482 H 0.21 0.05 0.16 -0.55 8.34 8.20 1og5B1 PHE 482 HA -0.02 0.07 0.52 -0.75 4.62 4.44 1og5B1 PHE 482 HB2 -0.03 0.01 0.10 -0.04 3.15 3.19 1og5B1 PHE 482 HB3 -0.01 -0.03 0.13 -0.04 3.06 3.11 1og5B1 PHE 482 HD2 -0.04 -0.01 -0.14 -0.04 7.28 7.06 1og5B1 PHE 482 HE2 -0.05 -0.04 -0.08 -0.04 7.38 7.17 1og5B1 PHE 482 HZ -0.05 -0.03 -0.12 -0.04 7.32 7.08 1og5B1 TYR 483 H -1.12 0.25 0.26 -0.55 8.29 7.13 1og5B1 TYR 483 HA -0.37 0.05 0.63 -0.75 4.56 4.11 1og5B1 TYR 483 HB2 -0.18 -0.03 0.09 -0.04 3.06 2.90 1og5B1 TYR 483 HB3 -0.17 0.16 -0.33 -0.04 2.98 2.60 1og5B1 TYR 483 HD2 -0.19 0.21 -0.22 -0.04 7.15 6.90 1og5B1 TYR 483 HE2 -0.13 -0.00 -0.19 -0.04 6.85 6.49 1og5B1 GLN 484 H -0.09 0.19 0.24 -0.55 8.47 8.26 1og5B1 GLN 484 HA -0.37 0.38 0.96 -0.75 4.36 4.59 1og5B1 GLN 484 HB2 -0.05 -0.06 0.03 -0.04 2.15 2.04 1og5B1 GLN 484 HB3 -0.07 -0.09 0.05 -0.04 2.02 1.87 1og5B1 GLN 484 HG2 -0.14 0.03 -0.28 -0.04 2.40 1.98 1og5B1 GLN 484 HG3 -0.12 -0.05 -0.32 -0.04 2.39 1.86 1og5B1 GLN 484 HE21 0.07 0.04 -0.12 -0.04 6.97 6.93 1og5B1 GLN 484 HE22 0.08 -0.05 -0.17 -0.04 7.69 7.51 1og5B1 LEU 485 H -0.11 0.45 0.42 -0.55 8.37 8.59 1og5B1 LEU 485 HA -0.08 0.07 0.60 -0.75 4.35 4.18 1og5B1 LEU 485 HB2 -0.20 0.13 0.10 -0.04 1.64 1.62 1og5B1 LEU 485 HB3 0.02 0.04 -0.24 -0.04 1.64 1.41 1og5B1 LEU 485 HG -0.85 0.01 -0.44 -0.04 1.64 0.32 1og5B1 LEU 485 HD13 -0.29 -0.00 -0.18 -0.04 0.93 0.43 1og5B1 LEU 485 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.76 1og5B1 CYS 486 H -0.18 0.62 0.27 -0.55 8.50 8.66 1og5B1 CYS 486 HA -0.06 0.25 0.65 -0.75 4.58 4.67 1og5B1 CYS 486 HB2 -0.06 -0.09 0.00 -0.04 2.97 2.78 1og5B1 CYS 486 HB3 -0.01 0.12 -0.28 -0.04 2.97 2.75 1og5B1 PHE 487 H 0.12 0.20 -0.01 -0.55 8.34 8.10 1og5B1 PHE 487 HA -0.11 0.27 0.87 -0.75 4.62 4.90 1og5B1 PHE 487 HB2 -0.50 0.03 0.17 -0.04 3.15 2.81 1og5B1 PHE 487 HB3 -1.31 0.05 -0.02 -0.04 3.06 1.75 1og5B1 PHE 487 HD2 -0.26 0.06 -0.09 -0.04 7.28 6.94 1og5B1 PHE 487 HE2 -0.08 -0.01 -0.13 -0.04 7.38 7.12 1og5B1 PHE 487 HZ -0.06 -0.04 -0.11 -0.04 7.32 7.07 1og5B1 ILE 488 H 0.08 0.46 0.08 -0.55 8.25 8.31 1og5B1 ILE 488 HA 0.15 0.12 0.69 -0.75 4.18 4.39 1og5B1 ILE 488 HB 0.07 -0.03 0.08 -0.04 1.89 1.98 1og5B1 ILE 488 HG12 0.05 0.06 -0.02 -0.04 1.49 1.54 1og5B1 ILE 488 HG13 0.03 -0.09 -0.19 -0.04 1.21 0.92 1og5B1 ILE 488 HG23 0.07 0.02 -0.14 -0.04 0.93 0.84 1og5B1 ILE 488 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.80 1og5B1 PRO 489 HA 0.08 0.33 0.57 -0.51 4.44 4.91 1og5B1 PRO 489 HB2 0.08 -0.05 0.10 -0.04 2.28 2.36 1og5B1 PRO 489 HB3 0.02 0.06 0.13 -0.04 2.02 2.20 1og5B1 PRO 489 HG2 0.17 -0.03 0.12 -0.04 2.03 2.25 1og5B1 PRO 489 HG3 0.43 0.07 0.10 -0.04 2.03 2.59 1og5B1 PRO 489 HD2 0.14 0.02 0.23 -0.04 3.68 4.03 1og5B1 PRO 489 HD3 0.24 0.30 0.43 -0.04 3.65 4.58 1og5B1 VAL 490 H -0.05 0.52 0.11 -0.55 8.24 8.27 1og5B1 VAL 490 HA 0.03 0.09 0.32 -0.75 4.13 3.82 1og5B1 VAL 490 HB 0.00 -0.07 0.01 -0.04 2.12 2.02 1og5B1 VAL 490 HG13 0.01 0.03 -0.33 -0.04 0.97 0.63 1og5B1 VAL 490 HG23 -0.06 0.06 0.07 -0.04 0.95 0.99