============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. HIS 5 0.900 44.298 29.301 24.798 -99.200 -91.000 PHE 7 1.000 42.299 26.893 15.646 -99.200 -91.000 TRP 8 1.040 41.377 29.875 19.322 -99.200 -91.000 TRP6 8 1.020 40.618 31.163 17.485 -99.200 -91.000 PHE 16 1.000 44.731 35.548 26.338 -99.200 -91.000 PHE 46 1.000 33.415 12.375 12.135 -99.200 -91.000 TRP 48 1.040 34.882 19.448 5.222 -99.200 -91.000 TRP6 48 1.020 34.790 20.420 7.372 -99.200 -91.000 PHE 63 1.000 14.815 22.479 13.834 -99.200 -91.000 TYR 70 0.840 24.310 26.332 21.225 -99.200 -91.000 PHE 78 1.000 19.249 24.952 31.095 -99.200 -91.000 PHE 80 1.000 20.518 27.823 24.184 -99.200 -91.000 TYR 82 0.840 19.561 27.692 18.845 -99.200 -91.000 PHE 86 1.000 17.234 32.214 16.799 -99.200 -91.000 PHE 87 1.000 19.243 27.763 13.818 -99.200 -91.000 TRP 89 1.040 15.475 37.511 12.353 -99.200 -91.000 TRP6 89 1.020 16.678 37.507 14.394 -99.200 -91.000 TRP 96 1.040 20.514 33.483 2.361 -99.200 -91.000 TRP6 96 1.020 20.193 31.158 2.025 -99.200 -91.000 TRP 100 1.040 30.499 31.384 3.098 -99.200 -91.000 TRP6 100 1.020 30.652 33.747 3.184 -99.200 -91.000 HIS 101 0.900 23.922 29.344 6.511 -99.200 -91.000 PHE 115 1.000 24.973 24.924 11.528 -99.200 -91.000 PHE 137 1.000 22.986 30.731 15.436 -99.200 -91.000 HIS 141 0.900 26.032 14.040 19.353 -99.200 -91.000 TRP 167 1.040 40.923 38.577 2.590 -99.200 -91.000 TRP6 167 1.020 41.986 36.541 2.031 -99.200 -91.000 HIS 168 0.900 40.021 41.818 8.083 -99.200 -91.000 TYR 171 0.840 36.452 34.856 17.355 -99.200 -91.000 TYR 186 0.840 25.531 36.411 28.517 -99.200 -91.000 HIS 188 0.900 20.204 36.326 32.975 -99.200 -91.000 TRP 193 1.040 10.868 35.705 41.443 -99.200 -91.000 TRP6 193 1.020 10.042 34.182 43.059 -99.200 -91.000 TYR 197 0.840 11.551 29.726 44.242 -99.200 -91.000 PHE 201 1.000 16.409 28.621 33.486 -99.200 -91.000 HIS 208 0.900 14.066 39.548 50.042 -99.200 -91.000 PHE 240 1.000 19.923 52.129 7.016 -99.200 -91.000 PHE 243 1.000 20.732 50.393 14.422 -99.200 -91.000 TYR 246 0.840 21.782 55.091 20.471 -99.200 -91.000 PHE 250 1.000 26.512 52.238 20.954 -99.200 -91.000 PHE 256 1.000 22.301 45.978 11.107 -99.200 -91.000 PHE 261 1.000 17.099 49.045 10.610 -99.200 -91.000 HIS 263 0.900 16.265 38.708 6.591 -99.200 -91.000 PHE 265 1.000 16.902 45.686 13.450 -99.200 -91.000 PHE 279 1.000 8.139 39.185 19.542 -99.200 -91.000 TYR 281 0.840 7.364 46.199 19.784 -99.200 -91.000 PHE 293 1.000 14.992 49.904 15.858 -99.200 -91.000 PHE 294 1.000 10.905 49.280 22.422 -99.200 -91.000 PHE 296 1.000 10.572 42.029 22.617 -99.200 -91.000 TYR 297 0.840 17.839 37.568 19.948 -99.200 -91.000 PHE 301 1.000 17.542 28.278 27.556 -99.200 -91.000 TYR 309 0.840 5.586 26.468 35.201 -99.200 -91.000 TYR 316 0.840 18.482 35.628 24.380 -99.200 -91.000 TYR 318 0.840 19.091 41.898 17.430 -99.200 -91.000 TYR 319 0.840 21.935 45.638 16.646 -99.200 -91.000 TYR 320 0.840 19.362 50.521 23.065 -99.200 -91.000 PHE 326 1.000 20.276 61.374 17.438 -99.200 -91.000 PHE 328 1.000 21.896 67.601 25.934 -99.200 -91.000 PHE 332 1.000 30.977 58.794 27.078 -99.200 -91.000 TYR 349 0.840 8.195 50.081 33.680 -99.200 -91.000 PHE 363 1.000 13.553 42.394 27.454 -99.200 -91.000 PHE 374 1.000 18.641 49.645 29.235 -99.200 -91.000 PHE 380 1.000 16.793 44.514 31.792 -99.200 -91.000 PHE 386 1.000 31.240 38.361 34.126 -99.200 -91.000 PHE 389 1.000 30.832 41.496 22.643 -99.200 -91.000 TYR 390 0.840 37.297 36.297 22.213 -99.200 -91.000 PHE 392 1.000 40.632 34.265 11.795 -99.200 -91.000 TYR 394 0.840 40.710 45.484 12.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iicA1 ALA 34 HA -0.05 -0.17 0.22 -0.75 4.34 3.59 1iicA1 ALA 34 HB3 -0.05 0.00 0.01 -0.04 1.41 1.33 1iicA1 MET 35 H 0.01 -0.09 0.13 -0.55 8.47 7.98 1iicA1 MET 35 HA 0.43 0.29 0.98 -0.75 4.52 5.47 1iicA1 MET 35 HB2 0.09 -0.04 0.04 -0.04 2.15 2.20 1iicA1 MET 35 HB3 0.27 0.02 0.02 -0.04 2.03 2.30 1iicA1 MET 35 HG2 -0.33 0.12 -0.20 -0.04 2.63 2.17 1iicA1 MET 35 HG3 -0.10 0.01 -0.22 -0.04 2.56 2.21 1iicA1 MET 35 HE3 0.02 -0.00 -0.04 -0.04 2.10 2.03 1iicA1 LYS 36 H 0.05 -0.01 0.16 -0.55 8.42 8.07 1iicA1 LYS 36 HA 0.12 0.28 0.82 -0.75 4.32 4.79 1iicA1 ASP 37 H -0.06 0.00 -0.11 -0.55 8.40 7.68 1iicA1 ASP 37 HA -0.01 0.18 0.54 -0.75 4.63 4.57 1iicA1 ASP 37 HB2 -0.08 0.03 0.20 -0.04 2.71 2.81 1iicA1 ASP 37 HB3 -0.05 0.02 0.08 -0.04 2.70 2.71 1iicA1 HIS 38 H 0.12 0.37 -0.92 -0.55 8.41 7.44 1iicA1 HIS 38 HA 0.18 0.19 0.86 -0.75 4.63 5.11 1iicA1 HIS 38 HB2 0.19 0.15 -0.02 -0.04 3.26 3.55 1iicA1 HIS 38 HB3 0.32 -0.19 0.10 -0.04 3.20 3.38 1iicA1 HIS 38 HD2 0.29 0.12 -0.25 -0.04 6.97 7.09 1iicA1 HIS 38 HE1 0.16 0.05 -0.03 -0.04 7.75 7.89 1iicA1 LYS 39 H 0.13 0.25 -0.21 -0.55 8.42 8.03 1iicA1 LYS 39 HA 0.09 0.11 0.28 -0.75 4.32 4.05 1iicA1 LYS 39 HB2 0.07 0.03 0.06 -0.04 1.87 1.99 1iicA1 LYS 39 HB3 0.11 -0.05 0.03 -0.04 1.79 1.83 1iicA1 LYS 39 HG2 0.09 0.02 -0.19 -0.04 1.46 1.34 1iicA1 LYS 39 HG3 0.06 0.03 0.03 -0.04 1.46 1.54 1iicA1 LYS 39 HD2 0.05 0.00 -0.02 -0.04 1.69 1.68 1iicA1 LYS 39 HD3 0.06 -0.03 -0.05 -0.04 1.68 1.61 1iicA1 LYS 39 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 1iicA1 LYS 39 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 1iicA1 PHE 40 H 0.25 -0.06 -0.46 -0.55 8.34 7.52 1iicA1 PHE 40 HA -0.06 0.28 0.91 -0.75 4.62 4.99 1iicA1 PHE 40 HB2 -0.12 0.01 -0.02 -0.04 3.15 2.98 1iicA1 PHE 40 HB3 -0.17 -0.07 0.04 -0.04 3.06 2.82 1iicA1 PHE 40 HD2 -0.73 0.00 -0.07 -0.04 7.28 6.44 1iicA1 PHE 40 HE2 -1.15 0.04 -0.10 -0.04 7.38 6.13 1iicA1 PHE 40 HZ -0.57 0.03 -0.12 -0.04 7.32 6.62 1iicA1 TRP 41 H 0.20 0.01 0.01 -0.55 7.97 7.64 1iicA1 TRP 41 HA -0.56 0.10 0.43 -0.75 4.62 3.84 1iicA1 TRP 41 HB2 -0.06 -0.04 0.11 -0.04 3.23 3.20 1iicA1 TRP 41 HB3 -0.16 0.11 0.05 -0.04 3.23 3.19 1iicA1 TRP 41 HD1 0.13 -0.03 -0.01 -0.04 7.22 7.27 1iicA1 TRP 41 HE1 0.14 -0.02 -0.09 -0.04 10.20 10.19 1iicA1 TRP 41 HE3 -0.14 0.03 -0.01 -0.04 7.59 7.43 1iicA1 TRP 41 HZ2 -0.04 -0.02 -0.12 -0.04 7.44 7.22 1iicA1 TRP 41 HZ3 0.28 0.02 -0.12 -0.04 7.13 7.27 1iicA1 TRP 41 HH2 -0.24 0.01 -0.12 -0.04 7.19 6.80 1iicA1 ARG 42 H 0.11 0.48 -0.31 -0.55 8.46 8.19 1iicA1 ARG 42 HA 0.07 0.10 0.43 -0.75 4.34 4.19 1iicA1 ARG 42 HB2 0.06 -0.02 0.07 -0.04 1.90 1.97 1iicA1 ARG 42 HB3 0.14 -0.06 0.02 -0.04 1.80 1.86 1iicA1 ARG 42 HG2 0.08 0.12 -0.20 -0.04 1.67 1.63 1iicA1 ARG 42 HG3 0.03 0.05 -0.34 -0.04 1.67 1.37 1iicA1 ARG 42 HD2 0.05 -0.02 -0.07 -0.04 3.22 3.13 1iicA1 ARG 42 HD3 0.08 -0.00 -0.10 -0.04 3.22 3.15 1iicA1 THR 43 H -0.16 0.31 -0.58 -0.55 8.28 7.30 1iicA1 THR 43 HA -0.05 0.14 0.70 -0.75 4.39 4.43 1iicA1 THR 43 HB -0.05 -0.06 0.12 -0.04 4.32 4.29 1iicA1 THR 43 HG23 -0.02 -0.04 -0.02 -0.04 1.22 1.10 1iicA1 GLN 44 H -0.13 0.30 -0.29 -0.55 8.47 7.80 1iicA1 GLN 44 HA -0.08 0.20 0.80 -0.75 4.36 4.53 1iicA1 GLN 44 HB2 0.21 0.04 0.02 -0.04 2.15 2.38 1iicA1 GLN 44 HB3 0.13 0.00 -0.03 -0.04 2.02 2.09 1iicA1 GLN 44 HG2 -1.05 0.10 -0.09 -0.04 2.40 1.32 1iicA1 GLN 44 HG3 -1.22 -0.10 -0.11 -0.04 2.39 0.92 1iicA1 GLN 44 HE21 -0.01 -0.01 -0.11 -0.04 6.97 6.80 1iicA1 GLN 44 HE22 -0.39 -0.01 -0.27 -0.04 7.69 6.97 1iicA1 PRO 45 HA -0.10 0.17 0.52 -0.51 4.44 4.51 1iicA1 PRO 45 HB2 -0.19 -0.11 0.24 -0.04 2.28 2.18 1iicA1 PRO 45 HB3 -0.12 0.06 0.12 -0.04 2.02 2.04 1iicA1 PRO 45 HG2 -1.04 -0.10 0.23 -0.04 2.03 1.08 1iicA1 PRO 45 HG3 -0.26 0.09 0.14 -0.04 2.03 1.96 1iicA1 PRO 45 HD2 -0.20 0.05 0.14 -0.04 3.68 3.63 1iicA1 PRO 45 HD3 -0.06 0.19 0.19 -0.04 3.65 3.93 1iicA1 VAL 46 H -0.06 0.56 0.18 -0.55 8.24 8.36 1iicA1 VAL 46 HA -0.06 0.12 0.92 -0.75 4.13 4.35 1iicA1 VAL 46 HB -0.10 0.16 0.09 -0.04 2.12 2.23 1iicA1 VAL 46 HG13 0.09 -0.04 -0.19 -0.04 0.97 0.79 1iicA1 VAL 46 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 1iicA1 LYS 47 H -0.05 0.19 0.16 -0.55 8.42 8.16 1iicA1 LYS 47 HA -0.06 -0.00 0.45 -0.75 4.32 3.95 1iicA1 LYS 47 HB2 -0.03 -0.00 0.17 -0.04 1.87 1.96 1iicA1 LYS 47 HB3 -0.06 0.18 0.11 -0.04 1.79 1.97 1iicA1 LYS 47 HG2 -0.06 0.13 -0.08 -0.04 1.46 1.41 1iicA1 LYS 47 HG3 -0.04 -0.10 0.05 -0.04 1.46 1.32 1iicA1 LYS 47 HD2 -0.02 -0.11 0.06 -0.04 1.69 1.59 1iicA1 LYS 47 HD3 -0.02 0.09 -0.03 -0.04 1.68 1.68 1iicA1 LYS 47 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.84 1iicA1 LYS 47 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1iicA1 ASP 48 H -0.06 0.08 0.14 -0.55 8.40 8.01 1iicA1 ASP 48 HA -0.19 0.15 0.73 -0.75 4.63 4.56 1iicA1 ASP 48 HB2 -0.03 0.05 0.06 -0.04 2.71 2.75 1iicA1 ASP 48 HB3 -0.00 -0.00 -0.00 -0.04 2.70 2.65 1iicA1 PHE 49 H -0.13 0.13 0.15 -0.55 8.34 7.93 1iicA1 PHE 49 HA 0.01 0.03 0.46 -0.75 4.62 4.37 1iicA1 PHE 49 HB2 0.03 -0.00 0.08 -0.04 3.15 3.21 1iicA1 PHE 49 HB3 0.02 0.04 0.02 -0.04 3.06 3.10 1iicA1 PHE 49 HD2 0.04 0.00 0.09 -0.04 7.28 7.37 1iicA1 PHE 49 HE2 0.09 0.08 -0.05 -0.04 7.38 7.46 1iicA1 PHE 49 HZ -0.03 0.01 -0.48 -0.04 7.32 6.78 1iicA1 ASP 50 H 0.16 0.14 0.18 -0.55 8.40 8.34 1iicA1 ASP 50 HA 0.06 0.03 0.31 -0.75 4.63 4.28 1iicA1 ASP 50 HB2 0.08 0.16 -0.15 -0.04 2.71 2.76 1iicA1 ASP 50 HB3 0.04 -0.02 0.14 -0.04 2.70 2.83 1iicA1 GLU 51 H 0.03 0.33 -0.63 -0.55 8.60 7.78 1iicA1 GLU 51 HA 0.01 -0.00 0.35 -0.75 4.29 3.90 1iicA1 GLU 51 HB2 -0.01 0.05 0.04 -0.04 2.09 2.13 1iicA1 GLU 51 HB3 -0.02 -0.01 0.06 -0.04 1.99 1.98 1iicA1 GLU 51 HG2 -0.01 0.02 -0.38 -0.04 2.34 1.93 1iicA1 GLU 51 HG3 -0.01 -0.00 -0.04 -0.04 2.34 2.25 1iicA1 LYS 52 H 0.00 0.13 0.13 -0.55 8.42 8.12 1iicA1 LYS 52 HA -0.00 0.12 0.67 -0.75 4.32 4.36 1iicA1 LYS 52 HB2 -0.00 -0.05 0.19 -0.04 1.87 1.96 1iicA1 LYS 52 HB3 -0.00 0.03 0.03 -0.04 1.79 1.81 1iicA1 LYS 52 HG2 0.01 0.03 0.11 -0.04 1.46 1.56 1iicA1 LYS 52 HG3 0.00 -0.05 0.04 -0.04 1.46 1.42 1iicA1 LYS 52 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1iicA1 LYS 52 HD3 0.01 0.08 -0.21 -0.04 1.68 1.51 1iicA1 LYS 52 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 1iicA1 LYS 52 HE3 0.01 0.14 0.04 -0.04 2.99 3.13 1iicA1 VAL 53 H -0.01 0.25 0.05 -0.55 8.24 7.97 1iicA1 VAL 53 HA -0.03 0.05 0.43 -0.75 4.13 3.83 1iicA1 VAL 53 HB -0.01 -0.03 -0.13 -0.04 2.12 1.91 1iicA1 VAL 53 HG13 -0.04 -0.01 -0.46 -0.04 0.97 0.42 1iicA1 VAL 53 HG23 -0.02 0.06 -0.23 -0.04 0.95 0.72 1iicA1 VAL 54 H -0.03 -0.02 0.14 -0.55 8.24 7.79 1iicA1 VAL 54 HA -0.02 0.19 0.84 -0.75 4.13 4.40 1iicA1 VAL 54 HB -0.02 -0.02 0.01 -0.04 2.12 2.06 1iicA1 VAL 54 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.77 1iicA1 VAL 54 HG23 -0.02 0.02 0.02 -0.04 0.95 0.93 1iicA1 GLU 55 H -0.04 -0.00 0.08 -0.55 8.60 8.10 1iicA1 GLU 55 HA -0.03 0.16 0.91 -0.75 4.29 4.58 1iicA1 GLU 55 HB2 -0.03 -0.02 -0.03 -0.04 2.09 1.98 1iicA1 GLU 55 HB3 -0.04 -0.05 0.15 -0.04 1.99 2.00 1iicA1 GLU 55 HG2 -0.04 -0.06 -0.01 -0.04 2.34 2.19 1iicA1 GLU 55 HG3 -0.06 0.12 -0.20 -0.04 2.34 2.15 1iicA1 GLU 56 H -0.04 0.10 0.04 -0.55 8.60 8.16 1iicA1 GLU 56 HA -0.14 0.25 0.56 -0.75 4.29 4.21 1iicA1 GLU 56 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 1iicA1 GLU 56 HB3 0.02 0.08 0.20 -0.04 1.99 2.25 1iicA1 GLU 56 HG2 -0.01 -0.08 -0.06 -0.04 2.34 2.14 1iicA1 GLU 56 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 1iicA1 GLY 57 H -0.74 0.42 0.33 -0.55 8.43 7.89 1iicA1 GLY 57 HA2 -0.69 -0.02 0.30 -0.51 4.01 3.09 1iicA1 GLY 57 HA3 -0.25 0.20 0.82 -0.51 4.01 4.27 1iicA1 PRO 58 HA 0.20 0.38 0.56 -0.51 4.44 5.07 1iicA1 PRO 58 HB2 0.04 0.06 -0.01 -0.04 2.28 2.33 1iicA1 PRO 58 HB3 0.25 0.05 0.12 -0.04 2.02 2.40 1iicA1 PRO 58 HG2 0.15 0.00 0.10 -0.04 2.03 2.24 1iicA1 PRO 58 HG3 0.37 0.04 0.12 -0.04 2.03 2.52 1iicA1 PRO 58 HD2 -0.03 0.11 0.19 -0.04 3.68 3.91 1iicA1 PRO 58 HD3 0.02 0.06 0.24 -0.04 3.65 3.92 1iicA1 ILE 59 H 0.03 0.17 0.08 -0.55 8.25 7.98 1iicA1 ILE 59 HA -0.07 0.18 0.74 -0.75 4.18 4.28 1iicA1 ILE 59 HB -0.07 -0.06 0.04 -0.04 1.89 1.75 1iicA1 ILE 59 HG12 -0.08 0.04 -0.20 -0.04 1.49 1.21 1iicA1 ILE 59 HG13 -0.07 -0.03 -0.41 -0.04 1.21 0.67 1iicA1 ILE 59 HG23 -0.06 -0.01 -0.21 -0.04 0.93 0.61 1iicA1 ILE 59 HD13 -0.06 0.06 -0.51 -0.04 0.88 0.33 1iicA1 ASP 60 H -0.04 0.02 0.13 -0.55 8.40 7.95 1iicA1 ASP 60 HA -0.05 0.04 0.46 -0.75 4.63 4.32 1iicA1 ASP 60 HB2 -0.04 -0.02 0.09 -0.04 2.71 2.70 1iicA1 ASP 60 HB3 -0.07 0.19 -0.01 -0.04 2.70 2.77 1iicA1 LYS 61 H -0.07 0.04 0.14 -0.55 8.42 7.98 1iicA1 LYS 61 HA -0.08 0.11 0.47 -0.75 4.32 4.07 1iicA1 LYS 61 HB2 -0.06 -0.04 0.13 -0.04 1.87 1.86 1iicA1 LYS 61 HB3 -0.08 -0.00 0.07 -0.04 1.79 1.74 1iicA1 LYS 61 HG2 -0.08 0.07 0.01 -0.04 1.46 1.42 1iicA1 LYS 61 HG3 -0.06 0.01 0.08 -0.04 1.46 1.45 1iicA1 LYS 61 HD2 -0.04 -0.04 0.02 -0.04 1.69 1.58 1iicA1 LYS 61 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.60 1iicA1 LYS 61 HE2 -0.05 -0.01 0.02 -0.04 2.99 2.91 1iicA1 LYS 61 HE3 -0.05 0.04 -0.00 -0.04 2.99 2.93 1iicA1 PRO 62 HA -0.40 0.04 0.37 -0.51 4.44 3.94 1iicA1 PRO 62 HB2 -0.19 0.02 -0.02 -0.04 2.28 2.05 1iicA1 PRO 62 HB3 -0.18 0.04 0.12 -0.04 2.02 1.96 1iicA1 PRO 62 HG2 -0.11 -0.02 0.05 -0.04 2.03 1.91 1iicA1 PRO 62 HG3 -0.08 0.02 0.07 -0.04 2.03 1.99 1iicA1 PRO 62 HD2 -0.09 0.02 0.22 -0.04 3.68 3.80 1iicA1 PRO 62 HD3 -0.09 0.19 0.18 -0.04 3.65 3.89 1iicA1 LYS 63 H -0.91 0.21 0.19 -0.55 8.42 7.36 1iicA1 LYS 63 HA -0.26 0.14 0.80 -0.75 4.32 4.25 1iicA1 LYS 63 HB2 -1.44 0.01 -0.06 -0.04 1.87 0.34 1iicA1 LYS 63 HB3 -0.20 -0.03 0.06 -0.04 1.79 1.57 1iicA1 LYS 63 HG2 -0.14 -0.01 -0.03 -0.04 1.46 1.24 1iicA1 LYS 63 HG3 -0.31 0.18 -0.30 -0.04 1.46 1.00 1iicA1 LYS 63 HD2 0.06 -0.00 -0.07 -0.04 1.69 1.64 1iicA1 LYS 63 HD3 0.11 0.01 -0.06 -0.04 1.68 1.70 1iicA1 LYS 63 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1iicA1 LYS 63 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.92 1iicA1 THR 64 H -0.03 0.16 0.19 -0.55 8.28 8.05 1iicA1 THR 64 HA 0.16 0.32 0.93 -0.75 4.39 5.05 1iicA1 THR 64 HB 0.08 0.05 0.11 -0.04 4.32 4.53 1iicA1 THR 64 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.08 1iicA1 PRO 65 HA 0.21 0.16 0.35 -0.51 4.44 4.65 1iicA1 PRO 65 HB2 0.06 0.12 0.10 -0.04 2.28 2.52 1iicA1 PRO 65 HB3 0.08 0.08 0.06 -0.04 2.02 2.19 1iicA1 PRO 65 HG2 0.10 -0.04 0.03 -0.04 2.03 2.08 1iicA1 PRO 65 HG3 0.11 0.08 0.04 -0.04 2.03 2.22 1iicA1 PRO 65 HD2 0.19 0.04 0.25 -0.04 3.68 4.11 1iicA1 PRO 65 HD3 0.38 0.21 0.17 -0.04 3.65 4.37 1iicA1 GLU 66 H 0.11 -0.06 -0.73 -0.55 8.60 7.38 1iicA1 GLU 66 HA 0.05 0.17 0.53 -0.75 4.29 4.28 1iicA1 GLU 66 HB2 0.05 -0.00 0.03 -0.04 2.09 2.12 1iicA1 GLU 66 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.96 1iicA1 GLU 66 HG2 0.03 0.02 -0.07 -0.04 2.34 2.28 1iicA1 GLU 66 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 1iicA1 ASP 67 H 0.11 0.46 -0.10 -0.55 8.40 8.32 1iicA1 ASP 67 HA 0.05 0.09 0.55 -0.75 4.63 4.55 1iicA1 ASP 67 HB2 0.08 0.06 0.09 -0.04 2.71 2.91 1iicA1 ASP 67 HB3 0.04 -0.01 0.17 -0.04 2.70 2.86 1iicA1 ILE 68 H 0.08 0.28 -0.93 -0.55 8.25 7.13 1iicA1 ILE 68 HA 0.07 0.10 0.94 -0.75 4.18 4.54 1iicA1 ILE 68 HB 0.05 0.15 0.02 -0.04 1.89 2.07 1iicA1 ILE 68 HG12 0.29 -0.03 -0.34 -0.04 1.49 1.37 1iicA1 ILE 68 HG13 0.09 -0.00 -0.36 -0.04 1.21 0.90 1iicA1 ILE 68 HG23 -0.02 0.05 -0.10 -0.04 0.93 0.82 1iicA1 ILE 68 HD13 0.26 0.05 -0.16 -0.04 0.88 0.98 1iicA1 SER 69 H 0.02 0.10 0.07 -0.55 8.46 8.11 1iicA1 SER 69 HA 0.01 -0.01 0.37 -0.75 4.49 4.11 1iicA1 SER 69 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 1iicA1 SER 69 HB3 -0.00 0.04 0.10 -0.04 3.93 4.03 1iicA1 ASP 70 H 0.00 0.06 0.19 -0.55 8.40 8.11 1iicA1 ASP 70 HA -0.02 0.22 0.63 -0.75 4.63 4.71 1iicA1 ASP 70 HB2 -0.00 0.06 0.12 -0.04 2.71 2.85 1iicA1 ASP 70 HB3 -0.00 -0.06 0.05 -0.04 2.70 2.65 1iicA1 LYS 71 H -0.00 -0.05 -0.18 -0.55 8.42 7.64 1iicA1 LYS 71 HA 0.00 0.21 0.77 -0.75 4.32 4.54 1iicA1 LYS 71 HB2 0.02 -0.06 0.02 -0.04 1.87 1.81 1iicA1 LYS 71 HB3 0.03 0.11 -0.07 -0.04 1.79 1.82 1iicA1 LYS 71 HG2 0.01 0.05 -0.06 -0.04 1.46 1.42 1iicA1 LYS 71 HG3 0.01 -0.11 -0.04 -0.04 1.46 1.27 1iicA1 LYS 71 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.62 1iicA1 LYS 71 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1iicA1 LYS 71 HE2 0.03 0.07 -0.05 -0.04 2.99 3.00 1iicA1 LYS 71 HE3 0.03 0.01 -0.02 -0.04 2.99 2.96 1iicA1 PRO 72 HA -0.17 0.01 0.40 -0.51 4.44 4.17 1iicA1 PRO 72 HB2 0.06 0.05 -0.01 -0.04 2.28 2.34 1iicA1 PRO 72 HB3 -0.22 0.02 0.08 -0.04 2.02 1.86 1iicA1 PRO 72 HG2 0.13 0.01 0.09 -0.04 2.03 2.22 1iicA1 PRO 72 HG3 0.08 0.00 0.07 -0.04 2.03 2.14 1iicA1 PRO 72 HD2 0.02 0.03 0.24 -0.04 3.68 3.93 1iicA1 PRO 72 HD3 -0.02 0.21 0.17 -0.04 3.65 3.96 1iicA1 LEU 73 H -0.09 0.05 0.13 -0.55 8.37 7.92 1iicA1 LEU 73 HA 0.10 0.07 0.30 -0.75 4.35 4.06 1iicA1 LEU 73 HB2 0.25 -0.07 -0.01 -0.04 1.64 1.77 1iicA1 LEU 73 HB3 0.16 0.07 0.03 -0.04 1.64 1.87 1iicA1 LEU 73 HG -0.07 -0.01 0.06 -0.04 1.64 1.57 1iicA1 LEU 73 HD13 0.00 0.01 -0.17 -0.04 0.93 0.74 1iicA1 LEU 73 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 1iicA1 PRO 74 HA 0.10 0.07 0.52 -0.51 4.44 4.62 1iicA1 PRO 74 HB2 0.03 -0.00 -0.04 -0.04 2.28 2.22 1iicA1 PRO 74 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 1iicA1 PRO 74 HG2 0.06 -0.01 0.08 -0.04 2.03 2.13 1iicA1 PRO 74 HG3 0.04 0.02 0.05 -0.04 2.03 2.11 1iicA1 PRO 74 HD2 0.09 0.05 0.19 -0.04 3.68 3.98 1iicA1 PRO 74 HD3 0.07 0.14 0.13 -0.04 3.65 3.95 1iicA1 LEU 75 H -0.02 0.23 0.15 -0.55 8.37 8.18 1iicA1 LEU 75 HA -0.10 0.13 0.81 -0.75 4.35 4.44 1iicA1 LEU 75 HB2 -0.45 0.05 -0.08 -0.04 1.64 1.12 1iicA1 LEU 75 HB3 -0.30 0.06 -0.27 -0.04 1.64 1.09 1iicA1 LEU 75 HG -0.91 0.10 -0.24 -0.04 1.64 0.55 1iicA1 LEU 75 HD13 -1.94 -0.03 -0.25 -0.04 0.93 -1.33 1iicA1 LEU 75 HD23 -0.31 -0.02 -0.03 -0.04 0.89 0.48 1iicA1 LEU 76 H -0.11 0.10 0.05 -0.55 8.37 7.87 1iicA1 LEU 76 HA -0.15 0.02 0.35 -0.75 4.35 3.82 1iicA1 LEU 76 HB2 -0.24 0.06 0.12 -0.04 1.64 1.55 1iicA1 LEU 76 HB3 -0.66 -0.07 0.02 -0.04 1.64 0.89 1iicA1 LEU 76 HG -0.40 -0.13 -0.01 -0.04 1.64 1.06 1iicA1 LEU 76 HD13 -0.17 0.03 0.04 -0.04 0.93 0.79 1iicA1 LEU 76 HD23 -0.75 0.02 -0.03 -0.04 0.89 0.09 1iicA1 SER 77 H -0.14 0.09 0.19 -0.55 8.46 8.05 1iicA1 SER 77 HA -0.08 0.17 0.44 -0.75 4.49 4.27 1iicA1 SER 77 HB2 -0.08 0.02 0.01 -0.04 3.95 3.86 1iicA1 SER 77 HB3 -0.07 0.04 0.15 -0.04 3.93 4.01 1iicA1 SER 78 H -0.28 -0.01 -0.26 -0.55 8.46 7.36 1iicA1 SER 78 HA -0.07 0.14 0.62 -0.75 4.49 4.43 1iicA1 SER 78 HB2 -0.08 -0.07 0.11 -0.04 3.95 3.87 1iicA1 SER 78 HB3 -0.13 0.01 0.07 -0.04 3.93 3.84 1iicA1 PHE 79 H -0.13 0.68 -0.29 -0.55 8.34 8.05 1iicA1 PHE 79 HA -0.12 0.11 0.96 -0.75 4.62 4.82 1iicA1 PHE 79 HB2 -0.24 0.03 -0.07 -0.04 3.15 2.83 1iicA1 PHE 79 HB3 -0.28 -0.02 -0.01 -0.04 3.06 2.71 1iicA1 PHE 79 HD2 -0.15 0.05 -0.26 -0.04 7.28 6.89 1iicA1 PHE 79 HE2 -0.08 -0.00 -0.09 -0.04 7.38 7.16 1iicA1 PHE 79 HZ -0.07 0.03 -0.08 -0.04 7.32 7.16 1iicA1 GLU 80 H -0.09 0.34 0.23 -0.55 8.60 8.53 1iicA1 GLU 80 HA -0.16 0.10 0.58 -0.75 4.29 4.05 1iicA1 GLU 80 HB2 0.01 0.02 0.09 -0.04 2.09 2.18 1iicA1 GLU 80 HB3 -0.01 0.07 -0.23 -0.04 1.99 1.79 1iicA1 GLU 80 HG2 -0.01 0.04 -0.12 -0.04 2.34 2.20 1iicA1 GLU 80 HG3 0.01 0.05 -0.29 -0.04 2.34 2.07 1iicA1 TRP 81 H 0.04 0.14 0.13 -0.55 7.97 7.74 1iicA1 TRP 81 HA -0.00 0.19 0.69 -0.75 4.62 4.74 1iicA1 TRP 81 HB2 0.01 -0.01 0.06 -0.04 3.23 3.24 1iicA1 TRP 81 HB3 0.00 0.03 0.08 -0.04 3.23 3.31 1iicA1 TRP 81 HD1 0.00 0.02 -0.03 -0.04 7.22 7.17 1iicA1 TRP 81 HE1 -0.01 0.61 -0.20 -0.04 10.20 10.56 1iicA1 TRP 81 HE3 -0.02 0.17 0.01 -0.04 7.59 7.70 1iicA1 TRP 81 HZ2 -0.03 0.04 -0.21 -0.04 7.44 7.20 1iicA1 TRP 81 HZ3 -0.06 -0.06 -0.20 -0.04 7.13 6.77 1iicA1 TRP 81 HH2 -0.07 -0.06 -0.41 -0.04 7.19 6.61 1iicA1 CYS 82 H 0.32 0.42 0.34 -0.55 8.50 9.04 1iicA1 CYS 82 HA 0.13 0.11 0.56 -0.75 4.58 4.63 1iicA1 CYS 82 HB2 0.07 -0.01 -0.01 -0.04 2.97 2.99 1iicA1 CYS 82 HB3 0.08 0.06 -0.38 -0.04 2.97 2.69 1iicA1 SER 83 H 0.09 0.17 0.08 -0.55 8.46 8.25 1iicA1 SER 83 HA 0.12 0.33 1.02 -0.75 4.49 5.21 1iicA1 SER 83 HB2 0.06 -0.09 0.09 -0.04 3.95 3.97 1iicA1 SER 83 HB3 0.08 0.10 -0.23 -0.04 3.93 3.83 1iicA1 ILE 84 H 0.20 0.64 0.23 -0.55 8.25 8.76 1iicA1 ILE 84 HA 0.08 -0.05 0.42 -0.75 4.18 3.87 1iicA1 ILE 84 HB 0.26 0.10 0.10 -0.04 1.89 2.30 1iicA1 ILE 84 HG12 0.23 0.07 -0.12 -0.04 1.49 1.63 1iicA1 ILE 84 HG13 0.10 0.01 -0.14 -0.04 1.21 1.14 1iicA1 ILE 84 HG23 -0.07 -0.05 -0.41 -0.04 0.93 0.36 1iicA1 ILE 84 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 1iicA1 ASP 85 H 0.07 0.13 0.17 -0.55 8.40 8.22 1iicA1 ASP 85 HA 0.23 0.16 0.82 -0.75 4.63 5.09 1iicA1 ASP 85 HB2 0.10 0.12 0.09 -0.04 2.71 2.98 1iicA1 ASP 85 HB3 0.07 -0.06 0.21 -0.04 2.70 2.89 1iicA1 VAL 86 H 0.18 0.33 0.10 -0.55 8.24 8.29 1iicA1 VAL 86 HA -0.08 0.05 0.28 -0.75 4.13 3.62 1iicA1 VAL 86 HB -0.40 -0.00 -0.01 -0.04 2.12 1.67 1iicA1 VAL 86 HG13 -0.22 0.02 -0.16 -0.04 0.97 0.57 1iicA1 VAL 86 HG23 -0.34 0.05 -0.02 -0.04 0.95 0.59 1iicA1 ASP 87 H 0.15 0.03 -0.44 -0.55 8.40 7.60 1iicA1 ASP 87 HA 0.05 0.14 0.44 -0.75 4.63 4.51 1iicA1 ASP 87 HB2 0.18 -0.04 -0.01 -0.04 2.71 2.80 1iicA1 ASP 87 HB3 0.11 0.01 0.10 -0.04 2.70 2.88 1iicA1 ASN 88 H 0.04 0.68 -0.48 -0.55 8.53 8.22 1iicA1 ASN 88 HA 0.03 0.15 0.91 -0.75 4.76 5.10 1iicA1 ASN 88 HB2 0.04 0.02 0.06 -0.04 2.88 2.96 1iicA1 ASN 88 HB3 0.02 0.06 0.23 -0.04 2.79 3.06 1iicA1 ASN 88 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 1iicA1 ASN 88 HD22 0.02 0.09 0.05 -0.04 7.74 7.86 1iicA1 LYS 89 H 0.02 0.22 0.11 -0.55 8.42 8.22 1iicA1 LYS 89 HA 0.03 0.11 0.31 -0.75 4.32 4.02 1iicA1 LYS 89 HB2 0.02 0.04 0.18 -0.04 1.87 2.07 1iicA1 LYS 89 HB3 0.02 -0.03 0.08 -0.04 1.79 1.82 1iicA1 LYS 89 HG2 0.05 0.04 0.03 -0.04 1.46 1.54 1iicA1 LYS 89 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 1iicA1 LYS 89 HD2 0.06 -0.04 -0.05 -0.04 1.69 1.63 1iicA1 LYS 89 HD3 0.08 0.02 -0.02 -0.04 1.68 1.72 1iicA1 LYS 89 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 1iicA1 LYS 89 HE3 0.02 -0.03 -0.18 -0.04 2.99 2.76 1iicA1 LYS 90 H -0.01 0.10 -0.05 -0.55 8.42 7.92 1iicA1 LYS 90 HA -0.05 0.10 0.40 -0.75 4.32 4.02 1iicA1 LYS 90 HB2 -0.01 0.04 0.09 -0.04 1.87 1.95 1iicA1 LYS 90 HB3 -0.02 -0.05 0.09 -0.04 1.79 1.77 1iicA1 LYS 90 HG2 -0.04 0.01 -0.03 -0.04 1.46 1.35 1iicA1 LYS 90 HG3 -0.02 0.04 -0.02 -0.04 1.46 1.42 1iicA1 LYS 90 HD2 -0.03 -0.08 -0.15 -0.04 1.69 1.39 1iicA1 LYS 90 HD3 -0.06 -0.04 -0.69 -0.04 1.68 0.85 1iicA1 LYS 90 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1iicA1 LYS 90 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.88 1iicA1 GLN 91 H -0.04 0.07 -0.19 -0.55 8.47 7.76 1iicA1 GLN 91 HA -0.08 0.06 0.39 -0.75 4.36 3.98 1iicA1 GLN 91 HB2 -0.02 0.11 0.14 -0.04 2.15 2.35 1iicA1 GLN 91 HB3 -0.03 -0.03 -0.02 -0.04 2.02 1.90 1iicA1 GLN 91 HG2 -0.01 0.06 0.01 -0.04 2.40 2.42 1iicA1 GLN 91 HG3 -0.01 -0.06 0.04 -0.04 2.39 2.31 1iicA1 GLN 91 HE21 0.03 0.05 0.05 -0.04 6.97 7.05 1iicA1 GLN 91 HE22 0.01 -0.03 0.03 -0.04 7.69 7.67 1iicA1 LEU 92 H -0.08 0.72 -0.06 -0.55 8.37 8.40 1iicA1 LEU 92 HA -0.22 -0.01 0.28 -0.75 4.35 3.65 1iicA1 LEU 92 HB2 -0.05 0.09 0.09 -0.04 1.64 1.72 1iicA1 LEU 92 HB3 -0.01 0.08 0.05 -0.04 1.64 1.72 1iicA1 LEU 92 HG 0.20 -0.08 -0.21 -0.04 1.64 1.52 1iicA1 LEU 92 HD13 -0.13 -0.03 0.01 -0.04 0.93 0.74 1iicA1 LEU 92 HD23 0.13 0.03 0.01 -0.04 0.89 1.02 1iicA1 GLU 93 H -0.23 0.44 -0.43 -0.55 8.60 7.83 1iicA1 GLU 93 HA -1.74 -0.04 0.34 -0.75 4.29 2.09 1iicA1 GLU 93 HB2 -0.14 0.04 0.10 -0.04 2.09 2.05 1iicA1 GLU 93 HB3 -0.20 0.23 0.23 -0.04 1.99 2.21 1iicA1 GLU 93 HG2 -0.22 -0.01 -0.24 -0.04 2.34 1.82 1iicA1 GLU 93 HG3 -0.13 -0.04 -0.00 -0.04 2.34 2.12 1iicA1 ASP 94 H -0.27 0.52 -0.02 -0.55 8.40 8.09 1iicA1 ASP 94 HA -0.19 -0.00 0.41 -0.75 4.63 4.09 1iicA1 ASP 94 HB2 -0.16 0.12 0.12 -0.04 2.71 2.75 1iicA1 ASP 94 HB3 -0.12 -0.09 0.09 -0.04 2.70 2.54 1iicA1 VAL 95 H -0.41 0.41 -0.44 -0.55 8.24 7.25 1iicA1 VAL 95 HA -0.47 0.03 0.39 -0.75 4.13 3.33 1iicA1 VAL 95 HB -0.59 0.23 0.18 -0.04 2.12 1.89 1iicA1 VAL 95 HG13 -1.45 -0.01 -0.18 -0.04 0.97 -0.72 1iicA1 VAL 95 HG23 -0.57 0.04 -0.05 -0.04 0.95 0.33 1iicA1 PHE 96 H -0.43 0.46 0.01 -0.55 8.34 7.83 1iicA1 PHE 96 HA 0.02 0.02 0.37 -0.75 4.62 4.27 1iicA1 PHE 96 HB2 0.20 0.03 -0.07 -0.04 3.15 3.27 1iicA1 PHE 96 HB3 0.45 -0.03 -0.09 -0.04 3.06 3.35 1iicA1 PHE 96 HD2 0.14 0.00 -0.39 -0.04 7.28 6.99 1iicA1 PHE 96 HE2 0.04 -0.04 -0.11 -0.04 7.38 7.23 1iicA1 PHE 96 HZ 0.03 -0.04 -0.03 -0.04 7.32 7.25 1iicA1 VAL 97 H -0.25 0.47 -0.46 -0.55 8.24 7.45 1iicA1 VAL 97 HA 0.20 0.06 0.51 -0.75 4.13 4.15 1iicA1 VAL 97 HB -0.09 0.06 0.12 -0.04 2.12 2.17 1iicA1 VAL 97 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.83 1iicA1 VAL 97 HG23 0.01 0.03 -0.01 -0.04 0.95 0.93 1iicA1 LEU 98 H -0.08 0.61 -0.08 -0.55 8.37 8.29 1iicA1 LEU 98 HA 0.02 -0.02 0.35 -0.75 4.35 3.94 1iicA1 LEU 98 HB2 -0.02 0.01 0.06 -0.04 1.64 1.65 1iicA1 LEU 98 HB3 -0.09 0.20 0.18 -0.04 1.64 1.89 1iicA1 LEU 98 HG 0.05 -0.01 -0.49 -0.04 1.64 1.15 1iicA1 LEU 98 HD13 0.08 0.01 -0.22 -0.04 0.93 0.76 1iicA1 LEU 98 HD23 0.04 -0.02 -0.34 -0.04 0.89 0.53 1iicA1 LEU 99 H -0.02 0.59 -0.16 -0.55 8.37 8.24 1iicA1 LEU 99 HA 0.17 0.03 0.27 -0.75 4.35 4.06 1iicA1 LEU 99 HB2 -0.09 0.01 0.02 -0.04 1.64 1.54 1iicA1 LEU 99 HB3 -0.33 -0.04 -0.05 -0.04 1.64 1.17 1iicA1 LEU 99 HG -0.29 0.03 -0.15 -0.04 1.64 1.19 1iicA1 LEU 99 HD13 -0.40 0.01 -0.09 -0.04 0.93 0.40 1iicA1 LEU 99 HD23 0.11 -0.01 -0.17 -0.04 0.89 0.78 1iicA1 ASN 100 H 0.17 0.55 -0.29 -0.55 8.53 8.42 1iicA1 ASN 100 HA 0.27 -0.05 0.43 -0.75 4.76 4.66 1iicA1 ASN 100 HB2 0.18 0.04 0.22 -0.04 2.88 3.28 1iicA1 ASN 100 HB3 0.14 0.02 0.07 -0.04 2.79 2.97 1iicA1 ASN 100 HD21 0.09 0.17 0.04 -0.04 7.03 7.30 1iicA1 ASN 100 HD22 0.22 -0.08 -0.01 -0.04 7.74 7.83 1iicA1 GLU 101 H 0.08 0.58 -0.12 -0.55 8.60 8.61 1iicA1 GLU 101 HA 0.04 0.06 0.54 -0.75 4.29 4.18 1iicA1 GLU 101 HB2 0.01 0.15 0.15 -0.04 2.09 2.35 1iicA1 GLU 101 HB3 -0.03 -0.09 0.02 -0.04 1.99 1.85 1iicA1 GLU 101 HG2 0.03 -0.03 0.05 -0.04 2.34 2.35 1iicA1 GLU 101 HG3 0.05 0.02 0.04 -0.04 2.34 2.41 1iicA1 ASN 102 H 0.06 0.41 -0.22 -0.55 8.53 8.23 1iicA1 ASN 102 HA -0.03 0.24 1.09 -0.75 4.76 5.30 1iicA1 ASN 102 HB2 -0.01 0.14 -0.05 -0.04 2.88 2.91 1iicA1 ASN 102 HB3 -0.07 -0.03 0.10 -0.04 2.79 2.75 1iicA1 ASN 102 HD21 -0.51 -0.08 -0.00 -0.04 7.03 6.40 1iicA1 ASN 102 HD22 -0.11 0.53 0.10 -0.04 7.74 8.21 1iicA1 TYR 103 H 0.27 0.52 0.00 -0.55 8.29 8.53 1iicA1 TYR 103 HA 0.04 0.04 0.41 -0.75 4.56 4.29 1iicA1 TYR 103 HB2 0.11 0.41 0.21 -0.04 3.06 3.75 1iicA1 TYR 103 HB3 0.09 -0.08 -0.01 -0.04 2.98 2.94 1iicA1 TYR 103 HD2 -0.47 -0.01 -0.03 -0.04 7.15 6.60 1iicA1 TYR 103 HE2 0.02 0.03 -0.11 -0.04 6.85 6.75 1iicA1 VAL 104 H 0.13 0.16 -0.24 -0.55 8.24 7.75 1iicA1 VAL 104 HA 0.13 0.13 0.85 -0.75 4.13 4.48 1iicA1 VAL 104 HB -0.14 0.05 0.10 -0.04 2.12 2.09 1iicA1 VAL 104 HG13 -0.37 -0.00 -0.12 -0.04 0.97 0.44 1iicA1 VAL 104 HG23 0.12 0.01 -0.06 -0.04 0.95 0.98 1iicA1 GLU 105 H 0.02 0.16 0.10 -0.55 8.60 8.34 1iicA1 GLU 105 HA -0.02 0.14 0.67 -0.75 4.29 4.33 1iicA1 GLU 105 HB2 0.02 0.00 0.24 -0.04 2.09 2.31 1iicA1 GLU 105 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 1iicA1 GLU 105 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 1iicA1 GLU 105 HG3 -0.01 0.07 -0.07 -0.04 2.34 2.29 1iicA1 ASP 106 H -0.06 0.39 -0.04 -0.55 8.40 8.14 1iicA1 ASP 106 HA -0.04 -0.04 0.39 -0.75 4.63 4.19 1iicA1 ASP 106 HB2 -0.04 0.45 0.58 -0.04 2.71 3.67 1iicA1 ASP 106 HB3 -0.10 -0.02 -0.08 -0.04 2.70 2.45 1iicA1 ARG 107 H -0.04 0.16 0.17 -0.55 8.46 8.20 1iicA1 ARG 107 HA -0.08 0.18 0.48 -0.75 4.34 4.17 1iicA1 ARG 107 HB2 -0.03 0.03 0.15 -0.04 1.90 2.01 1iicA1 ARG 107 HB3 -0.03 -0.03 0.13 -0.04 1.80 1.83 1iicA1 ARG 107 HG2 -0.02 -0.01 0.02 -0.04 1.67 1.62 1iicA1 ARG 107 HG3 -0.03 0.02 -0.12 -0.04 1.67 1.49 1iicA1 ARG 107 HD2 -0.02 -0.00 0.05 -0.04 3.22 3.21 1iicA1 ARG 107 HD3 -0.04 0.04 0.16 -0.04 3.22 3.33 1iicA1 ASP 108 H -0.06 0.03 -0.24 -0.55 8.40 7.59 1iicA1 ASP 108 HA -0.04 0.14 0.52 -0.75 4.63 4.49 1iicA1 ASP 108 HB2 -0.04 0.01 -0.04 -0.04 2.71 2.61 1iicA1 ASP 108 HB3 -0.03 0.06 0.09 -0.04 2.70 2.78 1iicA1 ALA 109 H -0.16 0.33 -0.54 -0.55 8.40 7.48 1iicA1 ALA 109 HA -0.12 0.03 0.32 -0.75 4.34 3.81 1iicA1 ALA 109 HB3 -0.70 0.01 0.06 -0.04 1.41 0.74 1iicA1 GLY 110 H -0.14 0.16 -0.26 -0.55 8.43 7.64 1iicA1 GLY 110 HA2 -0.01 -0.06 0.23 -0.51 4.01 3.65 1iicA1 GLY 110 HA3 0.04 0.21 0.52 -0.51 4.01 4.27 1iicA1 PHE 111 H -0.38 0.14 -0.21 -0.55 8.34 7.33 1iicA1 PHE 111 HA -0.04 0.25 0.75 -0.75 4.62 4.82 1iicA1 PHE 111 HB2 -0.06 0.00 0.02 -0.04 3.15 3.07 1iicA1 PHE 111 HB3 0.11 0.10 -0.24 -0.04 3.06 2.99 1iicA1 PHE 111 HD2 -0.33 0.12 -0.36 -0.04 7.28 6.66 1iicA1 PHE 111 HE2 -0.28 -0.01 -0.11 -0.04 7.38 6.94 1iicA1 PHE 111 HZ -0.08 -0.05 -0.07 -0.04 7.32 7.08 1iicA1 ARG 112 H 0.05 0.61 0.33 -0.55 8.46 8.90 1iicA1 ARG 112 HA -0.07 0.08 0.74 -0.75 4.34 4.33 1iicA1 ARG 112 HB2 0.02 -0.07 0.03 -0.04 1.90 1.84 1iicA1 ARG 112 HB3 0.07 0.24 0.21 -0.04 1.80 2.28 1iicA1 ARG 112 HG2 -0.10 0.18 -0.01 -0.04 1.67 1.70 1iicA1 ARG 112 HG3 -0.03 -0.10 -0.26 -0.04 1.67 1.23 1iicA1 ARG 112 HD2 0.04 0.44 0.24 -0.04 3.22 3.89 1iicA1 ARG 112 HD3 -0.02 -0.05 0.08 -0.04 3.22 3.19 1iicA1 PHE 113 H 0.30 0.14 0.21 -0.55 8.34 8.43 1iicA1 PHE 113 HA 0.20 0.14 0.58 -0.75 4.62 4.79 1iicA1 PHE 113 HB2 0.17 0.03 0.12 -0.04 3.15 3.42 1iicA1 PHE 113 HB3 -0.12 -0.06 -0.03 -0.04 3.06 2.81 1iicA1 PHE 113 HD2 -0.12 -0.03 -0.06 -0.04 7.28 7.02 1iicA1 PHE 113 HE2 0.29 0.01 -0.08 -0.04 7.38 7.56 1iicA1 PHE 113 HZ 0.48 -0.02 -0.06 -0.04 7.32 7.68 1iicA1 ASN 114 H 0.02 0.45 0.10 -0.55 8.53 8.55 1iicA1 ASN 114 HA 0.04 0.15 0.80 -0.75 4.76 5.00 1iicA1 ASN 114 HB2 0.02 -0.03 -0.34 -0.04 2.88 2.48 1iicA1 ASN 114 HB3 -0.05 0.10 -0.16 -0.04 2.79 2.64 1iicA1 ASN 114 HD21 -0.06 -0.05 -0.06 -0.04 7.03 6.82 1iicA1 ASN 114 HD22 -0.04 0.00 -0.12 -0.04 7.74 7.54 1iicA1 TYR 115 H 0.15 0.12 -0.06 -0.55 8.29 7.94 1iicA1 TYR 115 HA -0.43 0.08 0.55 -0.75 4.56 4.01 1iicA1 TYR 115 HB2 0.01 0.01 0.07 -0.04 3.06 3.10 1iicA1 TYR 115 HB3 -0.53 -0.01 0.01 -0.04 2.98 2.41 1iicA1 TYR 115 HD2 -0.61 -0.01 -0.07 -0.04 7.15 6.42 1iicA1 TYR 115 HE2 -0.62 0.04 -0.07 -0.04 6.85 6.15 1iicA1 THR 116 H -0.16 0.09 0.23 -0.55 8.28 7.90 1iicA1 THR 116 HA -0.61 0.29 0.91 -0.75 4.39 4.23 1iicA1 THR 116 HB -0.14 -0.14 0.17 -0.04 4.32 4.16 1iicA1 THR 116 HG23 -0.15 0.11 -0.13 -0.04 1.22 1.01 1iicA1 LYS 117 H -0.20 0.23 0.15 -0.55 8.42 8.04 1iicA1 LYS 117 HA 0.29 0.12 0.41 -0.75 4.32 4.38 1iicA1 LYS 117 HB2 0.14 0.06 0.03 -0.04 1.87 2.05 1iicA1 LYS 117 HB3 0.27 0.04 0.08 -0.04 1.79 2.14 1iicA1 LYS 117 HG2 -0.00 0.00 0.12 -0.04 1.46 1.54 1iicA1 LYS 117 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.43 1iicA1 LYS 117 HD2 0.06 0.02 -0.04 -0.04 1.69 1.69 1iicA1 LYS 117 HD3 0.10 0.00 0.00 -0.04 1.68 1.74 1iicA1 LYS 117 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1iicA1 LYS 117 HE3 0.03 0.01 -0.01 -0.04 2.99 2.99 1iicA1 GLU 118 H -0.00 0.10 -0.10 -0.55 8.60 8.05 1iicA1 GLU 118 HA 0.03 0.09 0.41 -0.75 4.29 4.07 1iicA1 GLU 118 HB2 0.00 0.04 0.10 -0.04 2.09 2.18 1iicA1 GLU 118 HB3 -0.02 0.06 0.03 -0.04 1.99 2.01 1iicA1 GLU 118 HG2 -0.02 0.12 0.01 -0.04 2.34 2.40 1iicA1 GLU 118 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.30 1iicA1 PHE 119 H 0.10 0.03 -0.21 -0.55 8.34 7.70 1iicA1 PHE 119 HA 0.03 0.10 0.42 -0.75 4.62 4.42 1iicA1 PHE 119 HB2 -0.14 0.09 0.20 -0.04 3.15 3.26 1iicA1 PHE 119 HB3 -0.34 -0.06 0.20 -0.04 3.06 2.83 1iicA1 PHE 119 HD2 -0.49 0.06 -0.02 -0.04 7.28 6.79 1iicA1 PHE 119 HE2 0.06 0.02 -0.07 -0.04 7.38 7.35 1iicA1 PHE 119 HZ 0.17 0.03 -0.05 -0.04 7.32 7.43 1iicA1 PHE 120 H 0.12 0.43 -0.16 -0.55 8.34 8.18 1iicA1 PHE 120 HA -0.09 0.05 0.48 -0.75 4.62 4.31 1iicA1 PHE 120 HB2 0.05 0.08 0.07 -0.04 3.15 3.31 1iicA1 PHE 120 HB3 -0.10 -0.01 -0.03 -0.04 3.06 2.88 1iicA1 PHE 120 HD2 -0.02 0.01 -0.08 -0.04 7.28 7.15 1iicA1 PHE 120 HE2 -1.13 -0.01 -0.11 -0.04 7.38 6.09 1iicA1 PHE 120 HZ -1.26 0.02 -0.10 -0.04 7.32 5.94 1iicA1 ASN 121 H 0.11 0.45 -0.24 -0.55 8.53 8.30 1iicA1 ASN 121 HA -0.07 0.00 0.39 -0.75 4.76 4.33 1iicA1 ASN 121 HB2 0.05 0.10 0.21 -0.04 2.88 3.20 1iicA1 ASN 121 HB3 0.04 -0.01 -0.04 -0.04 2.79 2.73 1iicA1 ASN 121 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.92 1iicA1 ASN 121 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 1iicA1 TRP 122 H 0.16 0.40 -0.25 -0.55 7.97 7.73 1iicA1 TRP 122 HA -0.10 0.07 0.42 -0.75 4.62 4.26 1iicA1 TRP 122 HB2 -0.19 -0.08 0.13 -0.04 3.23 3.05 1iicA1 TRP 122 HB3 -0.32 0.17 0.24 -0.04 3.23 3.28 1iicA1 TRP 122 HD1 -0.37 0.05 -0.02 -0.04 7.22 6.84 1iicA1 TRP 122 HE1 -0.27 0.30 0.02 -0.04 10.20 10.20 1iicA1 TRP 122 HE3 -0.89 0.07 0.06 -0.04 7.59 6.80 1iicA1 TRP 122 HZ2 -0.15 0.07 -0.02 -0.04 7.44 7.29 1iicA1 TRP 122 HZ3 -0.84 -0.01 -0.05 -0.04 7.13 6.18 1iicA1 TRP 122 HH2 -0.98 -0.03 -0.08 -0.04 7.19 6.05 1iicA1 ALA 123 H -0.11 0.57 0.09 -0.55 8.40 8.41 1iicA1 ALA 123 HA -0.76 0.06 0.35 -0.75 4.34 3.24 1iicA1 ALA 123 HB3 -0.17 -0.02 0.04 -0.04 1.41 1.21 1iicA1 LEU 124 H -0.08 0.58 -0.28 -0.55 8.37 8.03 1iicA1 LEU 124 HA 0.02 0.20 0.87 -0.75 4.35 4.69 1iicA1 LEU 124 HB2 -0.29 0.14 0.03 -0.04 1.64 1.49 1iicA1 LEU 124 HB3 -0.56 -0.08 0.08 -0.04 1.64 1.04 1iicA1 LEU 124 HG 0.15 -0.04 -0.03 -0.04 1.64 1.67 1iicA1 LEU 124 HD13 -0.51 -0.02 -0.05 -0.04 0.93 0.31 1iicA1 LEU 124 HD23 0.28 0.03 -0.23 -0.04 0.89 0.93 1iicA1 LYS 125 H -0.26 0.37 -0.34 -0.55 8.42 7.64 1iicA1 LYS 125 HA -1.52 0.16 0.99 -0.75 4.32 3.20 1iicA1 LYS 125 HB2 -0.27 0.37 0.19 -0.04 1.87 2.12 1iicA1 LYS 125 HB3 -0.51 -0.11 0.18 -0.04 1.79 1.30 1iicA1 LYS 125 HG2 -1.83 -0.07 -0.10 -0.04 1.46 -0.58 1iicA1 LYS 125 HG3 -0.71 -0.04 -0.22 -0.04 1.46 0.44 1iicA1 LYS 125 HD2 -0.31 -0.10 -0.12 -0.04 1.69 1.12 1iicA1 LYS 125 HD3 -0.19 0.08 0.04 -0.04 1.68 1.57 1iicA1 LYS 125 HE2 -0.07 0.05 0.01 -0.04 2.99 2.94 1iicA1 LYS 125 HE3 -0.02 -0.07 -0.04 -0.04 2.99 2.82 1iicA1 SER 126 H -0.18 0.15 -0.35 -0.55 8.46 7.52 1iicA1 SER 126 HA -0.91 0.09 0.52 -0.75 4.49 3.43 1iicA1 SER 126 HB2 -0.04 -0.05 0.05 -0.04 3.95 3.87 1iicA1 SER 126 HB3 -0.10 0.07 0.01 -0.04 3.93 3.87 1iicA1 PRO 127 HA 0.10 -0.01 0.42 -0.51 4.44 4.43 1iicA1 PRO 127 HB2 0.02 0.01 -0.03 -0.04 2.28 2.24 1iicA1 PRO 127 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1iicA1 PRO 127 HG2 0.04 0.04 0.07 -0.04 2.03 2.13 1iicA1 PRO 127 HG3 0.06 -0.11 -0.14 -0.04 2.03 1.80 1iicA1 PRO 127 HD2 -0.08 0.10 0.21 -0.04 3.68 3.87 1iicA1 PRO 127 HD3 -0.17 0.16 0.17 -0.04 3.65 3.76 1iicA1 GLY 128 H -0.02 0.10 0.19 -0.55 8.43 8.15 1iicA1 GLY 128 HA2 -0.13 -0.03 0.35 -0.51 4.01 3.68 1iicA1 GLY 128 HA3 -0.04 0.16 0.72 -0.51 4.01 4.35 1iicA1 TRP 129 H 0.29 0.24 -0.05 -0.55 7.97 7.90 1iicA1 TRP 129 HA -0.13 0.09 0.46 -0.75 4.62 4.28 1iicA1 TRP 129 HB2 0.07 0.03 0.16 -0.04 3.23 3.46 1iicA1 TRP 129 HB3 -0.01 0.14 0.10 -0.04 3.23 3.42 1iicA1 TRP 129 HD1 -0.10 0.19 -0.21 -0.04 7.22 7.06 1iicA1 TRP 129 HE1 -0.05 -0.02 -0.05 -0.04 10.20 10.04 1iicA1 TRP 129 HE3 0.17 0.08 -0.28 -0.04 7.59 7.53 1iicA1 TRP 129 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.36 1iicA1 TRP 129 HZ3 0.12 -0.11 -0.02 -0.04 7.13 7.08 1iicA1 TRP 129 HH2 0.02 -0.13 -0.02 -0.04 7.19 7.03 1iicA1 LYS 130 H -0.08 0.31 0.23 -0.55 8.42 8.32 1iicA1 LYS 130 HA -0.62 0.11 0.74 -0.75 4.32 3.79 1iicA1 LYS 130 HB2 -0.52 -0.19 0.04 -0.04 1.87 1.17 1iicA1 LYS 130 HB3 -0.62 0.15 0.02 -0.04 1.79 1.30 1iicA1 LYS 130 HG2 -0.89 -0.07 0.12 -0.04 1.46 0.58 1iicA1 LYS 130 HG3 -1.72 0.04 -0.06 -0.04 1.46 -0.32 1iicA1 LYS 130 HD2 -0.69 0.07 -0.17 -0.04 1.69 0.85 1iicA1 LYS 130 HD3 -2.15 0.02 0.00 -0.04 1.68 -0.49 1iicA1 LYS 130 HE2 -0.67 -0.06 -0.08 -0.04 2.99 2.14 1iicA1 LYS 130 HE3 -0.74 0.08 0.00 -0.04 2.99 2.29 1iicA1 LYS 131 H -0.21 0.19 0.15 -0.55 8.42 7.99 1iicA1 LYS 131 HA 0.41 0.16 0.47 -0.75 4.32 4.60 1iicA1 LYS 131 HB2 0.16 0.10 -0.13 -0.04 1.87 1.96 1iicA1 LYS 131 HB3 0.16 -0.06 0.13 -0.04 1.79 1.98 1iicA1 LYS 131 HG2 -0.09 -0.01 0.07 -0.04 1.46 1.39 1iicA1 LYS 131 HG3 -0.03 0.05 -0.16 -0.04 1.46 1.28 1iicA1 LYS 131 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.61 1iicA1 LYS 131 HD3 0.05 0.07 -0.13 -0.04 1.68 1.62 1iicA1 LYS 131 HE2 0.08 -0.08 -0.01 -0.04 2.99 2.94 1iicA1 LYS 131 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1iicA1 ASP 132 H -0.15 0.04 -0.35 -0.55 8.40 7.39 1iicA1 ASP 132 HA 0.03 0.07 0.35 -0.75 4.63 4.32 1iicA1 ASP 132 HB2 -0.20 -0.04 0.01 -0.04 2.71 2.43 1iicA1 ASP 132 HB3 0.03 0.10 -0.04 -0.04 2.70 2.75 1iicA1 TRP 133 H -0.02 0.51 -0.45 -0.55 7.97 7.47 1iicA1 TRP 133 HA -0.18 0.19 0.88 -0.75 4.62 4.76 1iicA1 TRP 133 HB2 -0.27 0.08 0.17 -0.04 3.23 3.17 1iicA1 TRP 133 HB3 -0.19 -0.06 0.25 -0.04 3.23 3.18 1iicA1 TRP 133 HD1 -0.16 0.14 -0.66 -0.04 7.22 6.50 1iicA1 TRP 133 HE1 -0.16 0.18 -0.28 -0.04 10.20 9.89 1iicA1 TRP 133 HE3 -0.10 0.08 -0.21 -0.04 7.59 7.32 1iicA1 TRP 133 HZ2 -0.16 0.09 0.00 -0.04 7.44 7.34 1iicA1 TRP 133 HZ3 -0.07 -0.03 -0.10 -0.04 7.13 6.89 1iicA1 TRP 133 HH2 -0.11 0.05 -0.03 -0.04 7.19 7.05 1iicA1 HIS 134 H 0.10 0.43 -0.18 -0.55 8.41 8.21 1iicA1 HIS 134 HA -0.01 0.12 0.95 -0.75 4.63 4.93 1iicA1 HIS 134 HB2 0.19 0.15 0.39 -0.04 3.26 3.95 1iicA1 HIS 134 HB3 0.29 -0.08 0.15 -0.04 3.20 3.52 1iicA1 HIS 134 HD2 0.36 -0.13 0.02 -0.04 6.97 7.17 1iicA1 HIS 134 HE1 0.16 0.06 0.05 -0.04 7.75 7.97 1iicA1 ILE 135 H -0.13 0.50 0.09 -0.55 8.25 8.17 1iicA1 ILE 135 HA 0.10 0.24 1.02 -0.75 4.18 4.79 1iicA1 ILE 135 HB -0.10 -0.06 0.02 -0.04 1.89 1.71 1iicA1 ILE 135 HG12 -0.06 0.10 -0.13 -0.04 1.49 1.36 1iicA1 ILE 135 HG13 -0.09 -0.03 -0.22 -0.04 1.21 0.83 1iicA1 ILE 135 HG23 0.03 0.02 0.01 -0.04 0.93 0.95 1iicA1 ILE 135 HD13 -0.30 -0.01 -0.09 -0.04 0.88 0.43 1iicA1 GLY 136 H 0.20 0.52 0.38 -0.55 8.43 8.99 1iicA1 GLY 136 HA2 0.21 0.20 0.78 -0.51 4.01 4.69 1iicA1 GLY 136 HA3 0.21 -0.01 0.31 -0.51 4.01 4.02 1iicA1 VAL 137 H 0.03 0.31 0.23 -0.55 8.24 8.26 1iicA1 VAL 137 HA -0.09 0.36 0.93 -0.75 4.13 4.56 1iicA1 VAL 137 HB -0.24 -0.13 0.07 -0.04 2.12 1.78 1iicA1 VAL 137 HG13 -0.57 0.01 -0.18 -0.04 0.97 0.19 1iicA1 VAL 137 HG23 -0.22 0.01 -0.26 -0.04 0.95 0.44 1iicA1 ARG 138 H -0.10 0.54 0.13 -0.55 8.46 8.48 1iicA1 ARG 138 HA -0.13 0.40 0.85 -0.75 4.34 4.70 1iicA1 ARG 138 HB2 -0.03 0.04 -0.16 -0.04 1.90 1.71 1iicA1 ARG 138 HB3 -0.04 -0.02 -0.36 -0.04 1.80 1.34 1iicA1 ARG 138 HG2 -0.03 0.02 -0.44 -0.04 1.67 1.18 1iicA1 ARG 138 HG3 -0.01 -0.12 -0.40 -0.04 1.67 1.10 1iicA1 ARG 138 HD2 0.01 -0.01 -0.16 -0.04 3.22 3.02 1iicA1 ARG 138 HD3 -0.01 0.12 -0.10 -0.04 3.22 3.19 1iicA1 VAL 139 H -0.10 0.43 0.08 -0.55 8.24 8.10 1iicA1 VAL 139 HA 0.12 0.15 0.56 -0.75 4.13 4.21 1iicA1 VAL 139 HB -0.02 -0.19 0.16 -0.04 2.12 2.02 1iicA1 VAL 139 HG13 0.06 -0.04 -0.05 -0.04 0.97 0.90 1iicA1 VAL 139 HG23 0.01 0.05 -0.01 -0.04 0.95 0.96 1iicA1 LYS 140 H 0.10 0.69 0.35 -0.55 8.42 9.01 1iicA1 LYS 140 HA 0.01 0.06 0.25 -0.75 4.32 3.89 1iicA1 LYS 140 HB2 0.02 0.03 0.17 -0.04 1.87 2.05 1iicA1 LYS 140 HB3 0.01 -0.03 -0.05 -0.04 1.79 1.68 1iicA1 LYS 140 HG2 0.01 -0.05 -0.10 -0.04 1.46 1.28 1iicA1 LYS 140 HG3 0.02 0.05 -0.38 -0.04 1.46 1.11 1iicA1 LYS 140 HD2 -0.01 0.18 0.04 -0.04 1.69 1.86 1iicA1 LYS 140 HD3 -0.00 -0.11 -0.02 -0.04 1.68 1.51 1iicA1 LYS 140 HE2 -0.01 -0.06 0.03 -0.04 2.99 2.91 1iicA1 LYS 140 HE3 0.00 -0.10 -0.02 -0.04 2.99 2.83 1iicA1 GLU 141 H 0.02 0.09 -0.09 -0.55 8.60 8.08 1iicA1 GLU 141 HA 0.00 0.11 0.37 -0.75 4.29 4.01 1iicA1 THR 142 H 0.00 -0.01 -0.13 -0.55 8.28 7.60 1iicA1 THR 142 HA -0.01 0.21 0.66 -0.75 4.39 4.51 1iicA1 THR 142 HB -0.01 0.04 0.10 -0.04 4.32 4.41 1iicA1 THR 142 HG23 -0.01 -0.00 -0.01 -0.04 1.22 1.16 1iicA1 GLN 143 H -0.01 0.69 -0.23 -0.55 8.47 8.38 1iicA1 GLN 143 HA -0.02 0.09 0.16 -0.75 4.36 3.83 1iicA1 GLN 143 HB2 -0.01 0.20 -0.15 -0.04 2.15 2.15 1iicA1 GLN 143 HB3 -0.01 -0.11 0.15 -0.04 2.02 2.01 1iicA1 GLN 143 HG2 -0.00 0.14 -0.23 -0.04 2.40 2.27 1iicA1 GLN 143 HG3 -0.00 -0.08 -0.07 -0.04 2.39 2.20 1iicA1 GLN 143 HE21 0.00 -0.12 -0.07 -0.04 6.97 6.74 1iicA1 GLN 143 HE22 0.00 0.64 0.10 -0.04 7.69 8.39 1iicA1 LYS 144 H -0.03 -0.06 -0.41 -0.55 8.42 7.37 1iicA1 LYS 144 HA -0.04 0.12 0.51 -0.75 4.32 4.15 1iicA1 LYS 144 HB2 -0.04 0.05 -0.00 -0.04 1.87 1.84 1iicA1 LYS 144 HB3 -0.06 -0.13 0.05 -0.04 1.79 1.60 1iicA1 LYS 144 HG2 -0.07 0.17 -0.42 -0.04 1.46 1.10 1iicA1 LYS 144 HG3 -0.03 0.00 0.02 -0.04 1.46 1.41 1iicA1 LYS 144 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.56 1iicA1 LYS 144 HD3 -0.13 -0.07 -0.05 -0.04 1.68 1.38 1iicA1 LYS 144 HE2 -0.11 0.06 -0.00 -0.04 2.99 2.89 1iicA1 LYS 144 HE3 0.03 0.02 -0.00 -0.04 2.99 3.00 1iicA1 LEU 145 H -0.04 0.13 0.20 -0.55 8.37 8.11 1iicA1 LEU 145 HA -0.05 0.10 0.49 -0.75 4.35 4.13 1iicA1 LEU 145 HB2 -0.06 -0.03 0.16 -0.04 1.64 1.67 1iicA1 LEU 145 HB3 -0.03 0.04 -0.05 -0.04 1.64 1.55 1iicA1 LEU 145 HG -0.03 -0.02 -0.05 -0.04 1.64 1.49 1iicA1 LEU 145 HD13 -0.14 -0.02 -0.26 -0.04 0.93 0.47 1iicA1 LEU 145 HD23 0.04 0.04 0.05 -0.04 0.89 0.99 1iicA1 VAL 146 H -0.09 0.51 0.49 -0.55 8.24 8.59 1iicA1 VAL 146 HA 0.05 0.13 0.87 -0.75 4.13 4.43 1iicA1 VAL 146 HB -0.22 0.06 -0.23 -0.04 2.12 1.69 1iicA1 VAL 146 HG13 -0.53 0.05 -0.18 -0.04 0.97 0.27 1iicA1 VAL 146 HG23 -0.15 -0.03 0.06 -0.04 0.95 0.78 1iicA1 ALA 147 H -0.01 0.17 0.41 -0.55 8.40 8.42 1iicA1 ALA 147 HA 0.06 0.35 0.88 -0.75 4.34 4.87 1iicA1 ALA 147 HB3 -0.02 -0.02 -0.00 -0.04 1.41 1.33 1iicA1 PHE 148 H 0.14 0.38 0.32 -0.55 8.34 8.62 1iicA1 PHE 148 HA 0.05 0.31 0.77 -0.75 4.62 4.99 1iicA1 PHE 148 HB2 -0.02 0.02 -0.08 -0.04 3.15 3.04 1iicA1 PHE 148 HB3 0.01 -0.01 -0.05 -0.04 3.06 2.98 1iicA1 PHE 148 HD2 0.00 0.10 -0.13 -0.04 7.28 7.22 1iicA1 PHE 148 HE2 -0.05 -0.04 -0.16 -0.04 7.38 7.10 1iicA1 PHE 148 HZ -0.19 -0.02 -0.09 -0.04 7.32 6.97 1iicA1 ILE 149 H -0.91 0.73 0.33 -0.55 8.25 7.85 1iicA1 ILE 149 HA -0.26 0.10 0.35 -0.75 4.18 3.63 1iicA1 ILE 149 HB -0.10 -0.03 -0.17 -0.04 1.89 1.55 1iicA1 ILE 149 HG12 -0.17 0.11 -0.08 -0.04 1.49 1.31 1iicA1 ILE 149 HG13 -0.09 -0.05 0.03 -0.04 1.21 1.07 1iicA1 ILE 149 HG23 -0.17 0.01 -0.18 -0.04 0.93 0.55 1iicA1 ILE 149 HD13 -0.13 -0.01 -0.16 -0.04 0.88 0.54 1iicA1 SER 150 H -0.16 0.40 0.28 -0.55 8.46 8.43 1iicA1 SER 150 HA -0.11 0.38 1.16 -0.75 4.49 5.17 1iicA1 SER 150 HB2 0.43 0.08 0.12 -0.04 3.95 4.54 1iicA1 SER 150 HB3 0.03 -0.07 -0.01 -0.04 3.93 3.83 1iicA1 ALA 151 H 0.04 0.56 0.37 -0.55 8.40 8.82 1iicA1 ALA 151 HA -0.06 0.33 0.97 -0.75 4.34 4.83 1iicA1 ALA 151 HB3 -0.39 -0.02 -0.03 -0.04 1.41 0.94 1iicA1 ILE 152 H 0.05 0.32 0.31 -0.55 8.25 8.39 1iicA1 ILE 152 HA 0.30 0.19 0.81 -0.75 4.18 4.71 1iicA1 ILE 152 HB 0.10 0.10 -0.01 -0.04 1.89 2.03 1iicA1 ILE 152 HG12 0.06 0.06 0.00 -0.04 1.49 1.57 1iicA1 ILE 152 HG13 0.05 -0.18 0.11 -0.04 1.21 1.15 1iicA1 ILE 152 HG23 0.19 0.02 -0.06 -0.04 0.93 1.04 1iicA1 ILE 152 HD13 -0.00 0.02 -0.05 -0.04 0.88 0.80 1iicA1 PRO 153 HA 0.18 0.24 0.79 -0.51 4.44 5.14 1iicA1 PRO 153 HB2 0.13 0.00 0.04 -0.04 2.28 2.41 1iicA1 PRO 153 HB3 0.41 0.04 0.11 -0.04 2.02 2.54 1iicA1 PRO 153 HG2 0.08 0.03 0.06 -0.04 2.03 2.16 1iicA1 PRO 153 HG3 0.01 0.17 0.02 -0.04 2.03 2.19 1iicA1 PRO 153 HD2 0.17 0.07 0.06 -0.04 3.68 3.94 1iicA1 PRO 153 HD3 0.31 0.14 0.08 -0.04 3.65 4.13 1iicA1 VAL 154 H 0.07 0.63 0.21 -0.55 8.24 8.60 1iicA1 VAL 154 HA 0.00 0.11 0.50 -0.75 4.13 3.98 1iicA1 VAL 154 HB -0.08 -0.06 -0.06 -0.04 2.12 1.88 1iicA1 VAL 154 HG13 -0.01 0.03 -0.42 -0.04 0.97 0.53 1iicA1 VAL 154 HG23 0.01 -0.02 -0.49 -0.04 0.95 0.41 1iicA1 THR 155 H -0.01 0.22 0.08 -0.55 8.28 8.01 1iicA1 THR 155 HA 0.03 0.17 0.84 -0.75 4.39 4.68 1iicA1 THR 155 HB 0.04 0.11 0.16 -0.04 4.32 4.58 1iicA1 THR 155 HG23 0.04 0.01 -0.20 -0.04 1.22 1.02 1iicA1 LEU 156 H -0.00 0.67 0.18 -0.55 8.37 8.67 1iicA1 LEU 156 HA 0.00 0.17 0.94 -0.75 4.35 4.71 1iicA1 LEU 156 HB2 -0.07 0.09 0.06 -0.04 1.64 1.68 1iicA1 LEU 156 HB3 -0.05 0.03 -0.12 -0.04 1.64 1.46 1iicA1 LEU 156 HG 0.02 -0.03 -0.22 -0.04 1.64 1.36 1iicA1 LEU 156 HD13 0.00 0.00 -0.17 -0.04 0.93 0.72 1iicA1 LEU 156 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.70 1iicA1 GLY 157 H 0.01 0.75 0.24 -0.55 8.43 8.89 1iicA1 GLY 157 HA2 -0.02 0.43 0.87 -0.51 4.01 4.78 1iicA1 GLY 157 HA3 0.01 -0.05 0.18 -0.51 4.01 3.65 1iicA1 VAL 158 H -0.05 0.74 0.07 -0.55 8.24 8.45 1iicA1 VAL 158 HA -0.02 0.31 1.08 -0.75 4.13 4.74 1iicA1 VAL 158 HB -0.12 -0.01 0.08 -0.04 2.12 2.02 1iicA1 VAL 158 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.86 1iicA1 VAL 158 HG23 -0.29 0.00 -0.24 -0.04 0.95 0.38 1iicA1 ARG 159 H 0.01 0.86 0.28 -0.55 8.46 9.06 1iicA1 ARG 159 HA 0.01 0.06 0.39 -0.75 4.34 4.06 1iicA1 ARG 159 HB2 0.04 0.08 0.08 -0.04 1.90 2.06 1iicA1 ARG 159 HB3 0.02 -0.01 0.21 -0.04 1.80 1.98 1iicA1 ARG 159 HG2 0.02 0.02 0.11 -0.04 1.67 1.77 1iicA1 ARG 159 HG3 0.04 -0.02 -0.12 -0.04 1.67 1.53 1iicA1 ARG 159 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 1iicA1 ARG 159 HD3 0.02 0.00 0.04 -0.04 3.22 3.23 1iicA1 GLY 160 H 0.00 0.14 -0.28 -0.55 8.43 7.75 1iicA1 GLY 160 HA2 -0.00 -0.00 0.24 -0.51 4.01 3.73 1iicA1 GLY 160 HA3 0.00 0.09 0.39 -0.51 4.01 3.99 1iicA1 LYS 161 H 0.02 0.64 -0.73 -0.55 8.42 7.79 1iicA1 LYS 161 HA 0.02 0.02 0.54 -0.75 4.32 4.15 1iicA1 LYS 161 HB2 0.03 0.16 0.14 -0.04 1.87 2.15 1iicA1 LYS 161 HB3 0.04 -0.00 -0.09 -0.04 1.79 1.70 1iicA1 LYS 161 HG2 0.04 0.02 0.02 -0.04 1.46 1.50 1iicA1 LYS 161 HG3 0.11 -0.00 0.02 -0.04 1.46 1.54 1iicA1 LYS 161 HD2 0.08 0.01 0.00 -0.04 1.69 1.74 1iicA1 LYS 161 HD3 0.04 -0.04 0.03 -0.04 1.68 1.67 1iicA1 LYS 161 HE2 0.04 -0.03 0.02 -0.04 2.99 2.98 1iicA1 LYS 161 HE3 0.08 0.03 -0.03 -0.04 2.99 3.03 1iicA1 GLN 162 H 0.02 0.14 0.19 -0.55 8.47 8.27 1iicA1 GLN 162 HA 0.00 0.13 0.64 -0.75 4.36 4.38 1iicA1 GLN 162 HB2 0.02 0.02 0.12 -0.04 2.15 2.27 1iicA1 GLN 162 HB3 0.03 -0.01 0.18 -0.04 2.02 2.17 1iicA1 GLN 162 HG2 0.04 -0.03 -0.04 -0.04 2.40 2.33 1iicA1 GLN 162 HG3 0.03 0.01 -0.09 -0.04 2.39 2.30 1iicA1 GLN 162 HE21 0.05 -0.02 -0.06 -0.04 6.97 6.90 1iicA1 GLN 162 HE22 0.05 -0.02 -0.06 -0.04 7.69 7.62 1iicA1 VAL 163 H -0.03 0.77 0.25 -0.55 8.24 8.68 1iicA1 VAL 163 HA -0.00 0.28 1.12 -0.75 4.13 4.77 1iicA1 VAL 163 HB -0.20 -0.10 0.05 -0.04 2.12 1.83 1iicA1 VAL 163 HG13 -0.30 0.03 -0.19 -0.04 0.97 0.46 1iicA1 VAL 163 HG23 -0.35 0.02 -0.33 -0.04 0.95 0.26 1iicA1 PRO 164 HA 0.07 0.02 0.62 -0.51 4.44 4.63 1iicA1 PRO 164 HB2 0.11 0.09 0.11 -0.04 2.28 2.55 1iicA1 PRO 164 HB3 0.09 -0.02 0.14 -0.04 2.02 2.19 1iicA1 PRO 164 HG2 0.22 -0.00 0.22 -0.04 2.03 2.43 1iicA1 PRO 164 HG3 0.14 0.05 0.14 -0.04 2.03 2.32 1iicA1 PRO 164 HD2 0.11 0.15 0.27 -0.04 3.68 4.16 1iicA1 PRO 164 HD3 0.08 0.09 0.06 -0.04 3.65 3.84 1iicA1 SER 165 H 0.06 0.66 0.49 -0.55 8.46 9.13 1iicA1 SER 165 HA 0.10 0.13 0.85 -0.75 4.49 4.82 1iicA1 SER 165 HB2 0.05 -0.06 -0.07 -0.04 3.95 3.82 1iicA1 SER 165 HB3 0.10 -0.07 -0.17 -0.04 3.93 3.76 1iicA1 VAL 166 H 0.04 0.31 0.31 -0.55 8.24 8.35 1iicA1 VAL 166 HA 0.02 0.25 0.83 -0.75 4.13 4.48 1iicA1 VAL 166 HB -0.19 0.07 -0.07 -0.04 2.12 1.89 1iicA1 VAL 166 HG13 -0.22 -0.06 -0.24 -0.04 0.97 0.41 1iicA1 VAL 166 HG23 -0.29 0.02 -0.26 -0.04 0.95 0.38 1iicA1 GLU 167 H 0.01 0.55 0.34 -0.55 8.60 8.95 1iicA1 GLU 167 HA 0.05 0.24 1.08 -0.75 4.29 4.91 1iicA1 GLU 167 HB2 0.02 0.02 0.12 -0.04 2.09 2.21 1iicA1 GLU 167 HB3 0.02 0.01 -0.02 -0.04 1.99 1.95 1iicA1 GLU 167 HG2 0.07 0.02 -0.00 -0.04 2.34 2.39 1iicA1 GLU 167 HG3 0.04 -0.04 -0.25 -0.04 2.34 2.05 1iicA1 ILE 168 H 0.05 0.41 0.28 -0.55 8.25 8.44 1iicA1 ILE 168 HA -0.07 0.40 1.06 -0.75 4.18 4.81 1iicA1 ILE 168 HB -0.00 -0.06 0.11 -0.04 1.89 1.90 1iicA1 ILE 168 HG12 -0.11 -0.04 -0.17 -0.04 1.49 1.14 1iicA1 ILE 168 HG13 -0.21 -0.03 -0.11 -0.04 1.21 0.83 1iicA1 ILE 168 HG23 -0.09 -0.01 -0.08 -0.04 0.93 0.71 1iicA1 ILE 168 HD13 -0.24 0.02 -0.14 -0.04 0.88 0.48 1iicA1 ASN 169 H -0.07 0.62 0.36 -0.55 8.53 8.90 1iicA1 ASN 169 HA -0.09 0.05 0.58 -0.75 4.76 4.55 1iicA1 ASN 169 HB2 -0.25 0.03 -0.43 -0.04 2.88 2.18 1iicA1 ASN 169 HB3 -0.98 0.04 -0.11 -0.04 2.79 1.70 1iicA1 ASN 169 HD21 -0.06 -0.15 -0.02 -0.04 7.03 6.75 1iicA1 ASN 169 HD22 -0.13 0.03 -0.07 -0.04 7.74 7.53 1iicA1 PHE 170 H -0.08 0.17 0.14 -0.55 8.34 8.02 1iicA1 PHE 170 HA 0.28 0.08 0.27 -0.75 4.62 4.49 1iicA1 PHE 170 HB2 0.25 0.18 -0.11 -0.04 3.15 3.42 1iicA1 PHE 170 HB3 0.30 -0.01 0.06 -0.04 3.06 3.37 1iicA1 PHE 170 HD2 0.20 0.04 -0.11 -0.04 7.28 7.37 1iicA1 PHE 170 HE2 0.35 0.08 -0.10 -0.04 7.38 7.66 1iicA1 PHE 170 HZ 0.39 0.02 -0.07 -0.04 7.32 7.62 1iicA1 LEU 171 H 0.17 -0.02 -0.21 -0.55 8.37 7.76 1iicA1 LEU 171 HA 0.07 0.27 0.64 -0.75 4.35 4.58 1iicA1 LEU 171 HB2 0.03 -0.00 0.05 -0.04 1.64 1.67 1iicA1 LEU 171 HB3 0.09 -0.04 0.09 -0.04 1.64 1.73 1iicA1 LEU 171 HG 0.05 -0.01 -0.38 -0.04 1.64 1.26 1iicA1 LEU 171 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 1iicA1 LEU 171 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.82 1iicA1 CYS 172 H 0.14 0.58 0.34 -0.55 8.50 9.01 1iicA1 CYS 172 HA 0.08 0.05 0.55 -0.75 4.58 4.51 1iicA1 CYS 172 HB2 0.40 0.12 -0.36 -0.04 2.97 3.09 1iicA1 CYS 172 HB3 0.26 -0.02 -0.13 -0.04 2.97 3.04 1iicA1 VAL 173 H 0.04 0.25 0.09 -0.55 8.24 8.07 1iicA1 VAL 173 HA 0.05 0.20 1.05 -0.75 4.13 4.68 1iicA1 VAL 173 HB 0.03 -0.04 0.04 -0.04 2.12 2.11 1iicA1 VAL 173 HG13 0.04 0.05 -0.14 -0.04 0.97 0.88 1iicA1 VAL 173 HG23 0.02 -0.05 -0.12 -0.04 0.95 0.76 1iicA1 HIS 174 H 0.12 0.80 0.27 -0.55 8.41 9.05 1iicA1 HIS 174 HA 0.02 0.09 0.38 -0.75 4.63 4.36 1iicA1 HIS 174 HB2 -0.02 0.13 0.23 -0.04 3.26 3.56 1iicA1 HIS 174 HB3 -0.02 -0.09 0.11 -0.04 3.20 3.16 1iicA1 HIS 174 HD2 -0.01 0.13 0.07 -0.04 6.97 7.11 1iicA1 HIS 174 HE1 0.01 0.04 0.01 -0.04 7.75 7.76 1iicA1 LYS 175 H -0.28 0.22 0.19 -0.55 8.42 7.99 1iicA1 LYS 175 HA 0.02 0.10 0.40 -0.75 4.32 4.09 1iicA1 LYS 175 HB2 -0.11 0.02 0.18 -0.04 1.87 1.92 1iicA1 LYS 175 HB3 0.04 0.00 -0.04 -0.04 1.79 1.76 1iicA1 LYS 175 HG2 -0.02 -0.01 0.07 -0.04 1.46 1.46 1iicA1 LYS 175 HG3 -0.00 -0.04 0.11 -0.04 1.46 1.49 1iicA1 LYS 175 HD2 -0.04 0.02 0.09 -0.04 1.69 1.73 1iicA1 LYS 175 HD3 -0.08 0.02 0.14 -0.04 1.68 1.72 1iicA1 LYS 175 HE2 -0.02 -0.15 0.04 -0.04 2.99 2.82 1iicA1 LYS 175 HE3 -0.02 0.27 -0.08 -0.04 2.99 3.12 1iicA1 GLN 176 H 0.64 0.07 -0.33 -0.55 8.47 8.30 1iicA1 GLN 176 HA 0.09 0.14 0.53 -0.75 4.36 4.36 1iicA1 GLN 176 HB2 -0.04 -0.01 -0.02 -0.04 2.15 2.04 1iicA1 GLN 176 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 1iicA1 GLN 176 HG2 0.25 -0.04 0.01 -0.04 2.40 2.58 1iicA1 GLN 176 HG3 0.01 0.02 0.01 -0.04 2.39 2.39 1iicA1 GLN 176 HE21 0.06 0.02 -0.05 -0.04 6.97 6.96 1iicA1 GLN 176 HE22 0.12 -0.01 -0.05 -0.04 7.69 7.71 1iicA1 LEU 177 H 0.12 0.66 -0.45 -0.55 8.37 8.15 1iicA1 LEU 177 HA 0.07 0.22 0.84 -0.75 4.35 4.73 1iicA1 LEU 177 HB2 0.07 0.07 0.05 -0.04 1.64 1.79 1iicA1 LEU 177 HB3 0.07 -0.12 0.15 -0.04 1.64 1.70 1iicA1 LEU 177 HG 0.18 0.02 -0.02 -0.04 1.64 1.78 1iicA1 LEU 177 HD13 0.02 0.03 -0.40 -0.04 0.93 0.55 1iicA1 LEU 177 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.72 1iicA1 ARG 178 H 0.06 0.30 -0.23 -0.55 8.46 8.03 1iicA1 ARG 178 HA 0.04 -0.03 0.48 -0.75 4.34 4.07 1iicA1 ARG 178 HB2 0.04 0.11 0.08 -0.04 1.90 2.08 1iicA1 ARG 178 HB3 0.03 -0.07 0.07 -0.04 1.80 1.78 1iicA1 ARG 178 HG2 0.05 0.02 0.07 -0.04 1.67 1.77 1iicA1 ARG 178 HG3 0.02 0.01 0.08 -0.04 1.67 1.74 1iicA1 ARG 178 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 1iicA1 ARG 178 HD3 0.03 -0.12 -0.09 -0.04 3.22 3.01 1iicA1 SER 179 H 0.03 0.10 0.18 -0.55 8.46 8.22 1iicA1 SER 179 HA 0.03 -0.04 0.37 -0.75 4.49 4.09 1iicA1 SER 179 HB2 0.02 0.20 -0.07 -0.04 3.95 4.07 1iicA1 SER 179 HB3 0.03 0.01 0.19 -0.04 3.93 4.11 1iicA1 LYS 180 H 0.02 0.01 -0.25 -0.55 8.42 7.65 1iicA1 LYS 180 HA 0.01 0.26 0.84 -0.75 4.32 4.68 1iicA1 LYS 180 HB2 0.04 0.04 -0.07 -0.04 1.87 1.83 1iicA1 LYS 180 HB3 0.02 -0.04 0.06 -0.04 1.79 1.79 1iicA1 LYS 180 HG2 0.02 0.03 -0.13 -0.04 1.46 1.33 1iicA1 LYS 180 HG3 0.03 0.26 -0.48 -0.04 1.46 1.23 1iicA1 LYS 180 HD2 0.07 -0.04 -0.02 -0.04 1.69 1.65 1iicA1 LYS 180 HD3 0.02 -0.07 -0.02 -0.04 1.68 1.57 1iicA1 LYS 180 HE2 0.04 0.12 0.01 -0.04 2.99 3.12 1iicA1 LYS 180 HE3 0.03 -0.05 0.04 -0.04 2.99 2.97 1iicA1 ARG 181 H 0.01 -0.05 -0.00 -0.55 8.46 7.87 1iicA1 ARG 181 HA -0.03 -0.05 0.30 -0.75 4.34 3.81 1iicA1 ARG 181 HB2 -0.01 0.27 0.08 -0.04 1.90 2.19 1iicA1 ARG 181 HB3 -0.03 -0.02 0.14 -0.04 1.80 1.84 1iicA1 ARG 181 HG2 0.02 -0.06 -0.10 -0.04 1.67 1.49 1iicA1 ARG 181 HG3 0.01 0.06 -0.47 -0.04 1.67 1.24 1iicA1 ARG 181 HD2 0.03 0.03 -0.08 -0.04 3.22 3.15 1iicA1 ARG 181 HD3 0.01 0.06 -0.08 -0.04 3.22 3.17 1iicA1 LEU 182 H -0.01 0.05 -0.06 -0.55 8.37 7.80 1iicA1 LEU 182 HA -0.02 0.20 0.54 -0.75 4.35 4.31 1iicA1 LEU 182 HB2 0.04 0.09 -0.01 -0.04 1.64 1.72 1iicA1 LEU 182 HB3 0.01 -0.01 0.04 -0.04 1.64 1.64 1iicA1 LEU 182 HG -0.01 -0.05 -0.21 -0.04 1.64 1.33 1iicA1 LEU 182 HD13 -0.02 0.00 0.01 -0.04 0.93 0.89 1iicA1 LEU 182 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 1iicA1 THR 183 H -0.05 -0.01 -0.05 -0.55 8.28 7.62 1iicA1 THR 183 HA -0.07 0.08 0.31 -0.75 4.39 3.95 1iicA1 THR 183 HB -0.08 -0.00 0.05 -0.04 4.32 4.24 1iicA1 THR 183 HG23 -0.07 0.02 -0.20 -0.04 1.22 0.93 1iicA1 PRO 184 HA -1.35 0.07 0.34 -0.51 4.44 2.99 1iicA1 PRO 184 HB2 -0.43 0.14 -0.06 -0.04 2.28 1.90 1iicA1 PRO 184 HB3 -1.57 0.06 -0.00 -0.04 2.02 0.47 1iicA1 PRO 184 HG2 -0.25 0.06 -0.03 -0.04 2.03 1.78 1iicA1 PRO 184 HG3 -0.66 0.02 -0.04 -0.04 2.03 1.30 1iicA1 PRO 184 HD2 -0.19 0.28 -0.49 -0.04 3.68 3.25 1iicA1 PRO 184 HD3 -0.19 -0.02 -0.03 -0.04 3.65 3.37 1iicA1 VAL 185 H -0.16 0.28 -0.49 -0.55 8.24 7.31 1iicA1 VAL 185 HA -0.02 0.08 0.41 -0.75 4.13 3.84 1iicA1 VAL 185 HB 0.06 0.11 0.08 -0.04 2.12 2.33 1iicA1 VAL 185 HG13 0.30 -0.01 -0.10 -0.04 0.97 1.13 1iicA1 VAL 185 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 1iicA1 LEU 186 H -0.02 0.38 -0.11 -0.55 8.37 8.07 1iicA1 LEU 186 HA 0.22 0.04 0.31 -0.75 4.35 4.17 1iicA1 LEU 186 HB2 -0.05 0.10 0.12 -0.04 1.64 1.77 1iicA1 LEU 186 HB3 -0.01 -0.00 -0.10 -0.04 1.64 1.49 1iicA1 LEU 186 HG 0.06 0.14 -0.08 -0.04 1.64 1.71 1iicA1 LEU 186 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 1iicA1 LEU 186 HD23 0.26 -0.00 -0.19 -0.04 0.89 0.92 1iicA1 ILE 187 H -0.21 0.58 -0.15 -0.55 8.25 7.93 1iicA1 ILE 187 HA -0.22 0.02 0.30 -0.75 4.18 3.52 1iicA1 ILE 187 HB -0.45 0.08 0.06 -0.04 1.89 1.53 1iicA1 ILE 187 HG12 -0.14 -0.01 -0.06 -0.04 1.49 1.24 1iicA1 ILE 187 HG13 -0.20 0.10 -0.03 -0.04 1.21 1.05 1iicA1 ILE 187 HG23 -0.18 0.00 -0.20 -0.04 0.93 0.51 1iicA1 ILE 187 HD13 -0.13 -0.02 -0.15 -0.04 0.88 0.53 1iicA1 LYS 188 H -0.18 0.55 -0.21 -0.55 8.42 8.04 1iicA1 LYS 188 HA -0.09 0.05 0.46 -0.75 4.32 3.99 1iicA1 LYS 188 HB2 -0.04 0.06 0.16 -0.04 1.87 2.00 1iicA1 LYS 188 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.71 1iicA1 LYS 188 HG2 0.11 -0.01 -0.00 -0.04 1.46 1.51 1iicA1 LYS 188 HG3 0.10 0.06 0.03 -0.04 1.46 1.60 1iicA1 LYS 188 HD2 0.07 -0.01 -0.02 -0.04 1.69 1.69 1iicA1 LYS 188 HD3 0.21 0.00 -0.04 -0.04 1.68 1.81 1iicA1 LYS 188 HE2 -0.07 -0.03 -0.22 -0.04 2.99 2.63 1iicA1 LYS 188 HE3 -0.00 -0.00 -0.10 -0.04 2.99 2.85 1iicA1 GLU 189 H -0.16 0.62 -0.20 -0.55 8.60 8.32 1iicA1 GLU 189 HA -0.29 0.01 0.49 -0.75 4.29 3.74 1iicA1 GLU 189 HB2 -0.53 -0.01 0.07 -0.04 2.09 1.57 1iicA1 GLU 189 HB3 -0.62 0.10 0.12 -0.04 1.99 1.55 1iicA1 GLU 189 HG2 -2.67 -0.03 -0.05 -0.04 2.34 -0.45 1iicA1 GLU 189 HG3 -0.86 0.03 -0.23 -0.04 2.34 1.24 1iicA1 ILE 190 H -0.29 0.55 -0.16 -0.55 8.25 7.79 1iicA1 ILE 190 HA -0.38 0.06 0.46 -0.75 4.18 3.57 1iicA1 ILE 190 HB -0.29 0.00 -0.01 -0.04 1.89 1.56 1iicA1 ILE 190 HG12 -0.33 -0.02 -0.18 -0.04 1.49 0.91 1iicA1 ILE 190 HG13 -0.50 -0.02 -0.18 -0.04 1.21 0.47 1iicA1 ILE 190 HG23 -0.30 0.02 -0.01 -0.04 0.93 0.59 1iicA1 ILE 190 HD13 -0.42 0.00 -0.00 -0.04 0.88 0.42 1iicA1 THR 191 H -0.30 0.50 -0.22 -0.55 8.28 7.72 1iicA1 THR 191 HA -0.38 0.02 0.27 -0.75 4.39 3.54 1iicA1 THR 191 HB -0.17 0.11 0.11 -0.04 4.32 4.33 1iicA1 THR 191 HG23 -0.04 -0.01 -0.10 -0.04 1.22 1.03 1iicA1 ARG 192 H -0.23 0.33 -0.45 -0.55 8.46 7.56 1iicA1 ARG 192 HA -0.13 0.04 0.45 -0.75 4.34 3.94 1iicA1 ARG 192 HB2 -0.11 0.02 0.11 -0.04 1.90 1.88 1iicA1 ARG 192 HB3 -0.20 0.11 0.15 -0.04 1.80 1.82 1iicA1 ARG 192 HG2 -0.11 0.03 -0.37 -0.04 1.67 1.18 1iicA1 ARG 192 HG3 -0.06 -0.07 -0.02 -0.04 1.67 1.47 1iicA1 ARG 192 HD2 -0.06 0.09 -0.19 -0.04 3.22 3.01 1iicA1 ARG 192 HD3 -0.08 -0.09 -0.02 -0.04 3.22 2.98 1iicA1 ARG 193 H -0.27 0.46 -0.08 -0.55 8.46 8.02 1iicA1 ARG 193 HA -0.07 0.05 0.37 -0.75 4.34 3.93 1iicA1 ARG 193 HB2 -0.31 0.06 0.09 -0.04 1.90 1.69 1iicA1 ARG 193 HB3 0.11 -0.05 0.00 -0.04 1.80 1.83 1iicA1 ARG 193 HG2 -0.16 -0.06 0.01 -0.04 1.67 1.42 1iicA1 ARG 193 HG3 -0.29 0.36 0.15 -0.04 1.67 1.84 1iicA1 ARG 193 HD2 -0.14 0.03 0.05 -0.04 3.22 3.12 1iicA1 ARG 193 HD3 -0.02 -0.01 0.04 -0.04 3.22 3.19 1iicA1 VAL 194 H -0.45 0.45 -0.33 -0.55 8.24 7.36 1iicA1 VAL 194 HA -0.38 0.04 0.46 -0.75 4.13 3.49 1iicA1 VAL 194 HB -0.54 0.10 0.01 -0.04 2.12 1.65 1iicA1 VAL 194 HG13 -0.51 0.04 -0.19 -0.04 0.97 0.27 1iicA1 VAL 194 HG23 -1.44 0.01 -0.08 -0.04 0.95 -0.60 1iicA1 ASN 195 H -0.37 0.42 -0.20 -0.55 8.53 7.84 1iicA1 ASN 195 HA -1.18 0.17 0.42 -0.75 4.76 3.41 1iicA1 ASN 195 HB2 -0.25 0.08 0.20 -0.04 2.88 2.87 1iicA1 ASN 195 HB3 -0.49 -0.12 -0.06 -0.04 2.79 2.08 1iicA1 ASN 195 HD21 0.18 -0.07 -0.04 -0.04 7.03 7.07 1iicA1 ASN 195 HD22 0.14 -0.08 -0.06 -0.04 7.74 7.71 1iicA1 LYS 196 H -0.18 0.61 -0.19 -0.55 8.42 8.09 1iicA1 LYS 196 HA -0.05 0.03 0.43 -0.75 4.32 3.98 1iicA1 LYS 196 HB2 -0.06 0.13 0.07 -0.04 1.87 1.97 1iicA1 LYS 196 HB3 -0.02 0.07 0.00 -0.04 1.79 1.79 1iicA1 LYS 196 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.36 1iicA1 LYS 196 HG3 -0.01 -0.09 0.06 -0.04 1.46 1.38 1iicA1 LYS 196 HD2 0.01 0.02 0.21 -0.04 1.69 1.88 1iicA1 LYS 196 HD3 -0.00 0.13 -0.08 -0.04 1.68 1.69 1iicA1 LYS 196 HE2 -0.00 -0.13 0.00 -0.04 2.99 2.82 1iicA1 LYS 196 HE3 0.01 -0.14 0.05 -0.04 2.99 2.86 1iicA1 CYS 197 H -0.12 0.31 -0.94 -0.55 8.50 7.20 1iicA1 CYS 197 HA -0.00 0.09 0.75 -0.75 4.58 4.67 1iicA1 CYS 197 HB2 0.29 0.15 0.10 -0.04 2.97 3.48 1iicA1 CYS 197 HB3 0.11 -0.09 0.16 -0.04 2.97 3.11 1iicA1 ASP 198 H -0.22 0.56 -0.37 -0.55 8.40 7.82 1iicA1 ASP 198 HA -0.13 0.05 0.29 -0.75 4.63 4.08 1iicA1 ASP 198 HB2 0.09 -0.06 -0.25 -0.04 2.71 2.45 1iicA1 ASP 198 HB3 0.09 0.09 0.15 -0.04 2.70 2.99 1iicA1 ILE 199 H -0.59 0.45 -0.14 -0.55 8.25 7.43 1iicA1 ILE 199 HA -0.10 0.12 0.80 -0.75 4.18 4.24 1iicA1 ILE 199 HB -0.25 0.01 -0.06 -0.04 1.89 1.55 1iicA1 ILE 199 HG12 0.02 0.15 -0.29 -0.04 1.49 1.34 1iicA1 ILE 199 HG13 0.19 -0.06 -0.07 -0.04 1.21 1.23 1iicA1 ILE 199 HG23 -0.03 0.00 -0.25 -0.04 0.93 0.60 1iicA1 ILE 199 HD13 0.07 0.01 -0.09 -0.04 0.88 0.83 1iicA1 TRP 200 H 0.13 0.20 0.10 -0.55 7.97 7.85 1iicA1 TRP 200 HA -0.07 0.25 1.00 -0.75 4.62 5.05 1iicA1 TRP 200 HB2 -0.37 0.03 0.03 -0.04 3.23 2.88 1iicA1 TRP 200 HB3 -0.21 -0.03 0.12 -0.04 3.23 3.07 1iicA1 TRP 200 HD1 0.03 0.06 -0.08 -0.04 7.22 7.19 1iicA1 TRP 200 HE1 0.02 0.05 -0.11 -0.04 10.20 10.13 1iicA1 TRP 200 HE3 -0.02 -0.00 -0.05 -0.04 7.59 7.47 1iicA1 TRP 200 HZ2 0.01 -0.09 -0.34 -0.04 7.44 6.98 1iicA1 TRP 200 HZ3 -0.01 -0.01 -0.12 -0.04 7.13 6.95 1iicA1 TRP 200 HH2 -0.00 0.02 -0.43 -0.04 7.19 6.73 1iicA1 HIS 201 H 0.13 0.17 0.08 -0.55 8.41 8.24 1iicA1 HIS 201 HA 0.33 0.32 0.89 -0.75 4.63 5.42 1iicA1 HIS 201 HB2 0.11 0.01 -0.05 -0.04 3.26 3.29 1iicA1 HIS 201 HB3 0.16 0.00 0.05 -0.04 3.20 3.37 1iicA1 HIS 201 HD2 0.33 0.23 -0.18 -0.04 6.97 7.30 1iicA1 HIS 201 HE1 0.23 -0.03 0.00 -0.04 7.75 7.91 1iicA1 ALA 202 H 0.38 0.39 0.28 -0.55 8.40 8.91 1iicA1 ALA 202 HA 0.13 0.07 0.66 -0.75 4.34 4.44 1iicA1 ALA 202 HB3 0.06 0.02 -0.10 -0.04 1.41 1.35 1iicA1 LEU 203 H 0.13 0.56 0.42 -0.55 8.37 8.94 1iicA1 LEU 203 HA 0.17 0.38 1.10 -0.75 4.35 5.25 1iicA1 LEU 203 HB2 0.09 0.01 0.02 -0.04 1.64 1.73 1iicA1 LEU 203 HB3 0.10 -0.02 0.14 -0.04 1.64 1.82 1iicA1 LEU 203 HG 0.12 -0.06 -0.29 -0.04 1.64 1.37 1iicA1 LEU 203 HD13 0.13 0.04 0.06 -0.04 0.93 1.12 1iicA1 LEU 203 HD23 0.14 -0.02 -0.15 -0.04 0.89 0.81 1iicA1 TYR 204 H 0.00 0.58 0.33 -0.55 8.29 8.66 1iicA1 TYR 204 HA 0.04 0.16 0.74 -0.75 4.56 4.74 1iicA1 TYR 204 HB2 0.07 0.05 0.07 -0.04 3.06 3.21 1iicA1 TYR 204 HB3 0.06 0.01 -0.08 -0.04 2.98 2.93 1iicA1 TYR 204 HD2 0.09 -0.00 -0.34 -0.04 7.15 6.85 1iicA1 TYR 204 HE2 -0.24 0.00 -0.26 -0.04 6.85 6.31 1iicA1 THR 205 H 0.12 0.22 0.23 -0.55 8.28 8.29 1iicA1 THR 205 HA -0.12 0.39 1.13 -0.75 4.39 5.04 1iicA1 THR 205 HB -0.33 0.02 0.00 -0.04 4.32 3.97 1iicA1 THR 205 HG23 -0.70 -0.02 -0.18 -0.04 1.22 0.27 1iicA1 ALA 206 H 0.05 0.62 0.34 -0.55 8.40 8.86 1iicA1 ALA 206 HA 0.15 0.03 0.60 -0.75 4.34 4.37 1iicA1 ALA 206 HB3 0.22 0.03 -0.05 -0.04 1.41 1.56 1iicA1 GLY 207 H 0.17 0.13 0.21 -0.55 8.43 8.38 1iicA1 GLY 207 HA2 0.20 0.25 0.72 -0.51 4.01 4.67 1iicA1 GLY 207 HA3 0.20 0.01 0.42 -0.51 4.01 4.14 1iicA1 ILE 208 H 0.15 -0.05 -0.07 -0.55 8.25 7.73 1iicA1 ILE 208 HA 0.14 0.13 0.57 -0.75 4.18 4.26 1iicA1 ILE 208 HB 0.13 0.06 -0.01 -0.04 1.89 2.04 1iicA1 ILE 208 HG12 0.13 -0.11 0.02 -0.04 1.49 1.48 1iicA1 ILE 208 HG13 0.11 0.05 -0.32 -0.04 1.21 1.00 1iicA1 ILE 208 HG23 0.11 -0.01 0.01 -0.04 0.93 1.01 1iicA1 ILE 208 HD13 0.14 0.01 -0.08 -0.04 0.88 0.90 1iicA1 VAL 209 H 0.14 0.12 0.12 -0.55 8.24 8.06 1iicA1 VAL 209 HA 0.25 0.12 0.61 -0.75 4.13 4.36 1iicA1 VAL 209 HB 0.11 -0.03 0.16 -0.04 2.12 2.33 1iicA1 VAL 209 HG13 0.21 0.01 -0.15 -0.04 0.97 0.99 1iicA1 VAL 209 HG23 0.08 0.01 0.00 -0.04 0.95 1.00 1iicA1 LEU 210 H 0.26 0.23 0.11 -0.55 8.37 8.42 1iicA1 LEU 210 HA -0.19 0.16 0.75 -0.75 4.35 4.31 1iicA1 LEU 210 HB2 -1.09 0.03 -0.13 -0.04 1.64 0.41 1iicA1 LEU 210 HB3 -1.00 0.02 -0.01 -0.04 1.64 0.61 1iicA1 LEU 210 HG -0.14 0.00 -0.50 -0.04 1.64 0.97 1iicA1 LEU 210 HD13 -0.41 -0.01 -0.15 -0.04 0.93 0.31 1iicA1 LEU 210 HD23 -0.08 0.01 -0.12 -0.04 0.89 0.67 1iicA1 PRO 211 HA -1.98 -0.16 0.39 -0.51 4.44 2.18 1iicA1 PRO 211 HB2 -0.42 0.00 0.09 -0.04 2.28 1.91 1iicA1 PRO 211 HB3 -0.41 0.14 0.07 -0.04 2.02 1.78 1iicA1 PRO 211 HG2 -0.15 -0.01 -0.01 -0.04 2.03 1.83 1iicA1 PRO 211 HG3 -0.23 0.05 0.07 -0.04 2.03 1.88 1iicA1 PRO 211 HD2 -0.81 0.04 0.12 -0.04 3.68 2.99 1iicA1 PRO 211 HD3 -0.71 0.12 0.14 -0.04 3.65 3.16 1iicA1 ALA 212 H -1.52 -0.06 0.05 -0.55 8.40 6.32 1iicA1 ALA 212 HA -0.07 -0.03 0.35 -0.75 4.34 3.83 1iicA1 ALA 212 HB3 -0.15 0.04 -0.54 -0.04 1.41 0.71 1iicA1 PRO 213 HA -0.38 0.15 0.66 -0.51 4.44 4.36 1iicA1 PRO 213 HB2 -0.30 0.02 0.11 -0.04 2.28 2.07 1iicA1 PRO 213 HB3 -0.69 -0.01 0.06 -0.04 2.02 1.34 1iicA1 PRO 213 HG2 -0.00 -0.03 0.06 -0.04 2.03 2.02 1iicA1 PRO 213 HG3 0.04 0.00 0.04 -0.04 2.03 2.07 1iicA1 PRO 213 HD2 0.19 -0.06 0.19 -0.04 3.68 3.97 1iicA1 PRO 213 HD3 0.28 0.35 0.05 -0.04 3.65 4.28 1iicA1 VAL 214 H -0.17 0.52 0.42 -0.55 8.24 8.47 1iicA1 VAL 214 HA -0.03 0.15 0.60 -0.75 4.13 4.09 1iicA1 VAL 214 HB -0.00 0.01 0.09 -0.04 2.12 2.18 1iicA1 VAL 214 HG13 -0.02 0.00 -0.22 -0.04 0.97 0.69 1iicA1 VAL 214 HG23 -0.00 -0.01 -0.01 -0.04 0.95 0.89 1iicA1 SER 215 H -0.10 0.26 0.02 -0.55 8.46 8.09 1iicA1 SER 215 HA -0.05 0.09 0.39 -0.75 4.49 4.16 1iicA1 SER 215 HB2 -0.13 0.15 -0.10 -0.04 3.95 3.82 1iicA1 SER 215 HB3 -0.26 -0.14 -0.10 -0.04 3.93 3.39 1iicA1 THR 216 H -0.02 0.25 0.22 -0.55 8.28 8.18 1iicA1 THR 216 HA 0.14 0.34 1.03 -0.75 4.39 5.15 1iicA1 THR 216 HB 0.01 -0.05 0.04 -0.04 4.32 4.28 1iicA1 THR 216 HG23 0.09 0.01 -0.16 -0.04 1.22 1.12 1iicA1 CYS 217 H 0.18 0.63 0.38 -0.55 8.50 9.14 1iicA1 CYS 217 HA 0.05 0.27 0.91 -0.75 4.58 5.06 1iicA1 CYS 217 HB2 0.15 -0.02 0.04 -0.04 2.97 3.10 1iicA1 CYS 217 HB3 -0.02 -0.15 0.09 -0.04 2.97 2.85 1iicA1 ARG 218 H -0.01 0.16 0.19 -0.55 8.46 8.25 1iicA1 ARG 218 HA -0.26 0.21 1.07 -0.75 4.34 4.60 1iicA1 ARG 218 HB2 0.11 -0.03 0.01 -0.04 1.90 1.95 1iicA1 ARG 218 HB3 -0.06 -0.05 0.05 -0.04 1.80 1.69 1iicA1 ARG 218 HG2 -0.28 0.22 0.07 -0.04 1.67 1.64 1iicA1 ARG 218 HG3 -1.15 0.09 0.10 -0.04 1.67 0.67 1iicA1 ARG 218 HD2 0.11 0.02 0.06 -0.04 3.22 3.37 1iicA1 ARG 218 HD3 -0.04 -0.10 0.03 -0.04 3.22 3.07 1iicA1 TYR 219 H -0.13 0.53 0.21 -0.55 8.29 8.36 1iicA1 TYR 219 HA -0.10 0.09 0.69 -0.75 4.56 4.49 1iicA1 TYR 219 HB2 -0.10 -0.08 0.04 -0.04 3.06 2.89 1iicA1 TYR 219 HB3 -0.20 0.06 -0.03 -0.04 2.98 2.77 1iicA1 TYR 219 HD2 0.02 0.02 -0.31 -0.04 7.15 6.83 1iicA1 TYR 219 HE2 0.17 0.06 -0.21 -0.04 6.85 6.82 1iicA1 THR 220 H -0.13 0.48 0.37 -0.55 8.28 8.45 1iicA1 THR 220 HA -0.18 0.21 0.83 -0.75 4.39 4.49 1iicA1 THR 220 HB 0.08 0.07 -0.31 -0.04 4.32 4.12 1iicA1 THR 220 HG23 -0.06 -0.04 -0.36 -0.04 1.22 0.73 1iicA1 HIS 221 H -0.00 0.63 0.16 -0.55 8.41 8.65 1iicA1 HIS 221 HA 0.02 0.28 1.03 -0.75 4.63 5.21 1iicA1 HIS 221 HB2 -0.02 0.01 0.04 -0.04 3.26 3.25 1iicA1 HIS 221 HB3 -0.06 -0.03 -0.09 -0.04 3.20 2.99 1iicA1 HIS 221 HD2 -0.02 0.09 -0.16 -0.04 6.97 6.84 1iicA1 HIS 221 HE1 -0.14 -0.03 -0.12 -0.04 7.75 7.42 1iicA1 ARG 222 H -0.10 0.82 0.33 -0.55 8.46 8.95 1iicA1 ARG 222 HA -0.25 0.37 0.93 -0.75 4.34 4.63 1iicA1 ARG 222 HB2 -1.78 -0.06 0.01 -0.04 1.90 0.03 1iicA1 ARG 222 HB3 -0.42 -0.16 0.12 -0.04 1.80 1.30 1iicA1 ARG 222 HG2 -0.62 0.13 -0.31 -0.04 1.67 0.83 1iicA1 ARG 222 HG3 -0.82 -0.07 -0.09 -0.04 1.67 0.65 1iicA1 ARG 222 HD2 -0.26 -0.16 -0.29 -0.04 3.22 2.48 1iicA1 ARG 222 HD3 -0.20 0.11 -0.13 -0.04 3.22 2.96 1iicA1 PRO 223 HA -0.06 -0.03 0.51 -0.51 4.44 4.35 1iicA1 PRO 223 HB2 0.12 0.05 0.08 -0.04 2.28 2.49 1iicA1 PRO 223 HB3 0.12 -0.07 0.01 -0.04 2.02 2.04 1iicA1 PRO 223 HG2 0.13 0.02 0.10 -0.04 2.03 2.24 1iicA1 PRO 223 HG3 0.06 0.00 0.02 -0.04 2.03 2.07 1iicA1 PRO 223 HD2 -0.04 0.20 0.30 -0.04 3.68 4.10 1iicA1 PRO 223 HD3 -0.03 0.38 0.46 -0.04 3.65 4.43 1iicA1 LEU 224 H -0.11 0.33 0.24 -0.55 8.37 8.28 1iicA1 LEU 224 HA -0.14 0.26 0.75 -0.75 4.35 4.47 1iicA1 LEU 224 HB2 -0.18 -0.03 -0.34 -0.04 1.64 1.05 1iicA1 LEU 224 HB3 -0.21 0.01 -0.06 -0.04 1.64 1.35 1iicA1 LEU 224 HG -0.18 0.03 -0.29 -0.04 1.64 1.16 1iicA1 LEU 224 HD13 -0.39 -0.05 -0.45 -0.04 0.93 -0.00 1iicA1 LEU 224 HD23 -0.31 0.05 -0.15 -0.04 0.89 0.43 1iicA1 ASN 225 H -0.10 0.57 0.19 -0.55 8.53 8.64 1iicA1 ASN 225 HA -0.02 0.19 0.84 -0.75 4.76 5.01 1iicA1 ASN 225 HB2 -0.11 0.15 0.06 -0.04 2.88 2.94 1iicA1 ASN 225 HB3 -0.15 -0.04 0.30 -0.04 2.79 2.86 1iicA1 ASN 225 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.94 1iicA1 ASN 225 HD22 -0.08 0.12 -0.02 -0.04 7.74 7.72 1iicA1 TRP 226 H 0.17 0.36 -0.22 -0.55 7.97 7.73 1iicA1 TRP 226 HA -0.06 0.07 0.26 -0.75 4.62 4.14 1iicA1 TRP 226 HB2 -0.07 0.19 -0.04 -0.04 3.23 3.27 1iicA1 TRP 226 HB3 -0.05 -0.09 -0.00 -0.04 3.23 3.04 1iicA1 TRP 226 HD1 -0.07 0.08 -0.04 -0.04 7.22 7.16 1iicA1 TRP 226 HE1 -0.09 0.11 -0.04 -0.04 10.20 10.14 1iicA1 TRP 226 HE3 -0.03 -0.05 -0.22 -0.04 7.59 7.24 1iicA1 TRP 226 HZ2 -0.40 0.25 -0.07 -0.04 7.44 7.18 1iicA1 TRP 226 HZ3 -0.10 -0.05 -0.01 -0.04 7.13 6.94 1iicA1 TRP 226 HH2 -0.91 -0.03 -0.08 -0.04 7.19 6.13 1iicA1 LYS 227 H 0.32 0.16 -0.08 -0.55 8.42 8.26 1iicA1 LYS 227 HA 0.18 0.04 0.33 -0.75 4.32 4.12 1iicA1 LYS 227 HB2 0.25 0.02 0.10 -0.04 1.87 2.20 1iicA1 LYS 227 HB3 0.11 0.02 0.02 -0.04 1.79 1.90 1iicA1 LYS 227 HG2 0.13 0.02 -0.13 -0.04 1.46 1.44 1iicA1 LYS 227 HG3 0.24 -0.02 0.04 -0.04 1.46 1.68 1iicA1 LYS 227 HD2 0.14 -0.00 -0.01 -0.04 1.69 1.78 1iicA1 LYS 227 HD3 0.11 0.03 -0.03 -0.04 1.68 1.75 1iicA1 LYS 227 HE2 0.09 0.01 -0.02 -0.04 2.99 3.03 1iicA1 LYS 227 HE3 0.11 0.02 -0.03 -0.04 2.99 3.04 1iicA1 LYS 228 H -0.10 0.14 -0.33 -0.55 8.42 7.58 1iicA1 LYS 228 HA -0.33 0.03 0.46 -0.75 4.32 3.73 1iicA1 LYS 228 HB2 -0.23 -0.03 0.06 -0.04 1.87 1.63 1iicA1 LYS 228 HB3 -0.27 0.12 0.09 -0.04 1.79 1.70 1iicA1 LYS 228 HG2 -0.62 0.02 -0.27 -0.04 1.46 0.55 1iicA1 LYS 228 HG3 -1.71 -0.04 -0.00 -0.04 1.46 -0.33 1iicA1 LYS 228 HD2 -0.20 -0.01 0.02 -0.04 1.69 1.46 1iicA1 LYS 228 HD3 -0.27 0.01 0.02 -0.04 1.68 1.39 1iicA1 LYS 228 HE2 -0.37 -0.04 0.07 -0.04 2.99 2.61 1iicA1 LYS 228 HE3 -0.37 -0.07 0.05 -0.04 2.99 2.56 1iicA1 LEU 229 H -0.31 0.53 -0.02 -0.55 8.37 8.02 1iicA1 LEU 229 HA -0.31 0.04 0.35 -0.75 4.35 3.68 1iicA1 LEU 229 HB2 -0.43 0.10 0.11 -0.04 1.64 1.38 1iicA1 LEU 229 HB3 -0.23 -0.06 -0.14 -0.04 1.64 1.17 1iicA1 LEU 229 HG -0.23 0.14 0.00 -0.04 1.64 1.52 1iicA1 LEU 229 HD13 -0.12 -0.01 -0.07 -0.04 0.93 0.69 1iicA1 LEU 229 HD23 -0.24 -0.01 -0.15 -0.04 0.89 0.45 1iicA1 TYR 230 H -0.63 0.60 -0.20 -0.55 8.29 7.52 1iicA1 TYR 230 HA -0.45 0.14 0.45 -0.75 4.56 3.95 1iicA1 TYR 230 HB2 -2.03 0.00 -0.03 -0.04 3.06 0.96 1iicA1 TYR 230 HB3 -0.85 0.08 0.10 -0.04 2.98 2.27 1iicA1 TYR 230 HD2 -0.15 0.16 -0.06 -0.04 7.15 7.06 1iicA1 TYR 230 HE2 0.07 -0.07 -0.04 -0.04 6.85 6.77 1iicA1 GLU 231 H -0.22 0.47 -0.04 -0.55 8.60 8.26 1iicA1 GLU 231 HA -0.27 0.03 0.46 -0.75 4.29 3.76 1iicA1 GLU 231 HB2 -0.05 0.08 0.18 -0.04 2.09 2.27 1iicA1 GLU 231 HB3 0.11 -0.05 0.03 -0.04 1.99 2.03 1iicA1 GLU 231 HG2 0.01 -0.03 0.07 -0.04 2.34 2.35 1iicA1 GLU 231 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 1iicA1 VAL 232 H -0.24 0.41 -0.41 -0.55 8.24 7.46 1iicA1 VAL 232 HA -0.05 0.13 0.75 -0.75 4.13 4.20 1iicA1 VAL 232 HB -0.11 -0.00 0.09 -0.04 2.12 2.06 1iicA1 VAL 232 HG13 -0.33 -0.00 -0.08 -0.04 0.97 0.51 1iicA1 VAL 232 HG23 -0.29 0.03 -0.08 -0.04 0.95 0.57 1iicA1 ASP 233 H -0.18 0.33 -0.60 -0.55 8.40 7.40 1iicA1 ASP 233 HA -0.14 0.11 0.37 -0.75 4.63 4.22 1iicA1 ASP 233 HB2 -0.07 -0.03 -0.17 -0.04 2.71 2.40 1iicA1 ASP 233 HB3 0.01 0.14 0.01 -0.04 2.70 2.82 1iicA1 PHE 234 H 0.03 0.83 0.04 -0.55 8.34 8.69 1iicA1 PHE 234 HA -0.16 0.19 0.87 -0.75 4.62 4.77 1iicA1 PHE 234 HB2 -0.24 0.02 0.03 -0.04 3.15 2.91 1iicA1 PHE 234 HB3 -0.25 -0.09 -0.04 -0.04 3.06 2.65 1iicA1 PHE 234 HD2 -0.24 0.11 -0.21 -0.04 7.28 6.90 1iicA1 PHE 234 HE2 -0.23 0.01 -0.10 -0.04 7.38 7.02 1iicA1 PHE 234 HZ -1.27 -0.05 -0.12 -0.04 7.32 5.84 1iicA1 THR 235 H -0.07 0.28 -0.09 -0.55 8.28 7.85 1iicA1 THR 235 HA -0.02 0.16 0.64 -0.75 4.39 4.41 1iicA1 THR 235 HB -0.28 -0.06 -0.16 -0.04 4.32 3.77 1iicA1 THR 235 HG23 0.18 0.06 0.03 -0.04 1.22 1.45 1iicA1 GLY 236 H 0.09 0.12 0.05 -0.55 8.43 8.15 1iicA1 GLY 236 HA2 0.25 0.22 0.72 -0.51 4.01 4.69 1iicA1 GLY 236 HA3 0.12 -0.00 0.25 -0.51 4.01 3.87 1iicA1 LEU 237 H 0.17 0.18 -0.02 -0.55 8.37 8.16 1iicA1 LEU 237 HA 0.10 0.17 0.73 -0.75 4.35 4.60 1iicA1 LEU 237 HB2 -0.34 0.01 -0.11 -0.04 1.64 1.16 1iicA1 LEU 237 HB3 0.10 -0.03 0.13 -0.04 1.64 1.80 1iicA1 LEU 237 HG 0.03 0.10 -0.11 -0.04 1.64 1.62 1iicA1 LEU 237 HD13 -0.10 -0.02 -0.34 -0.04 0.93 0.44 1iicA1 LEU 237 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 1iicA1 PRO 238 HA 0.04 -0.02 0.40 -0.51 4.44 4.35 1iicA1 PRO 238 HB2 -0.17 0.01 -0.03 -0.04 2.28 2.06 1iicA1 PRO 238 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 1iicA1 PRO 238 HG2 -0.20 0.07 0.00 -0.04 2.03 1.87 1iicA1 PRO 238 HG3 -0.03 0.03 -0.01 -0.04 2.03 1.98 1iicA1 PRO 238 HD2 -0.17 0.07 0.07 -0.04 3.68 3.61 1iicA1 PRO 238 HD3 0.03 0.24 -0.23 -0.04 3.65 3.65 1iicA1 ASP 239 H 0.06 0.07 0.18 -0.55 8.40 8.17 1iicA1 ASP 239 HA 0.06 0.06 0.47 -0.75 4.63 4.47 1iicA1 ASP 239 HB2 0.05 0.00 0.11 -0.04 2.71 2.83 1iicA1 ASP 239 HB3 0.04 -0.00 0.07 -0.04 2.70 2.77 1iicA1 GLY 240 H 0.03 0.13 0.18 -0.55 8.43 8.22 1iicA1 GLY 240 HA2 -0.04 -0.03 0.35 -0.51 4.01 3.78 1iicA1 GLY 240 HA3 -0.04 0.16 0.66 -0.51 4.01 4.28 1iicA1 HIS 241 H 0.14 0.53 -0.25 -0.55 8.41 8.28 1iicA1 HIS 241 HA -0.07 0.13 1.00 -0.75 4.63 4.93 1iicA1 HIS 241 HB2 -0.08 0.19 -0.04 -0.04 3.26 3.29 1iicA1 HIS 241 HB3 -0.16 -0.04 -0.03 -0.04 3.20 2.93 1iicA1 HIS 241 HD2 -0.13 -0.07 -0.05 -0.04 6.97 6.68 1iicA1 HIS 241 HE1 -0.03 -0.00 -0.08 -0.04 7.75 7.59 1iicA1 THR 242 H -0.06 0.09 0.20 -0.55 8.28 7.97 1iicA1 THR 242 HA -0.03 0.26 0.76 -0.75 4.39 4.63 1iicA1 THR 242 HB -0.04 0.14 0.08 -0.04 4.32 4.46 1iicA1 THR 242 HG23 -0.08 -0.10 0.07 -0.04 1.22 1.06 1iicA1 GLU 243 H -0.03 0.23 0.16 -0.55 8.60 8.42 1iicA1 GLU 243 HA -0.40 0.15 0.39 -0.75 4.29 3.69 1iicA1 GLU 243 HB2 0.06 -0.02 0.12 -0.04 2.09 2.22 1iicA1 GLU 243 HB3 0.18 0.02 0.04 -0.04 1.99 2.19 1iicA1 GLU 243 HG2 0.30 0.06 0.02 -0.04 2.34 2.68 1iicA1 GLU 243 HG3 0.10 0.01 0.05 -0.04 2.34 2.45 1iicA1 GLU 244 H -0.09 0.01 -0.35 -0.55 8.60 7.62 1iicA1 GLU 244 HA -0.10 0.13 0.48 -0.75 4.29 4.05 1iicA1 GLU 244 HB2 -0.07 -0.02 0.02 -0.04 2.09 1.98 1iicA1 GLU 244 HB3 -0.06 0.08 0.01 -0.04 1.99 1.98 1iicA1 GLU 244 HG2 -0.02 0.05 -0.02 -0.04 2.34 2.31 1iicA1 GLU 244 HG3 -0.03 -0.08 0.03 -0.04 2.34 2.21 1iicA1 ASP 245 H -0.15 0.10 -0.19 -0.55 8.40 7.61 1iicA1 ASP 245 HA -0.11 0.08 0.38 -0.75 4.63 4.23 1iicA1 ASP 245 HB2 -0.07 0.10 0.15 -0.04 2.71 2.84 1iicA1 ASP 245 HB3 0.01 0.08 0.01 -0.04 2.70 2.77 1iicA1 MET 246 H -0.47 0.29 -0.18 -0.55 8.47 7.57 1iicA1 MET 246 HA -0.52 0.10 0.35 -0.75 4.52 3.69 1iicA1 MET 246 HB2 -2.18 0.04 0.05 -0.04 2.15 0.01 1iicA1 MET 246 HB3 -2.22 0.05 -0.02 -0.04 2.03 -0.20 1iicA1 MET 246 HG2 -0.59 0.12 0.03 -0.04 2.63 2.15 1iicA1 MET 246 HG3 -0.87 0.04 -0.02 -0.04 2.56 1.67 1iicA1 MET 246 HE3 -0.18 0.03 0.01 -0.04 2.10 1.92 1iicA1 ILE 247 H -0.49 0.38 -0.18 -0.55 8.25 7.41 1iicA1 ILE 247 HA -0.09 -0.01 0.39 -0.75 4.18 3.72 1iicA1 ILE 247 HB -0.10 0.04 0.16 -0.04 1.89 1.94 1iicA1 ILE 247 HG12 0.25 -0.18 0.05 -0.04 1.49 1.57 1iicA1 ILE 247 HG13 -0.13 0.22 0.14 -0.04 1.21 1.41 1iicA1 ILE 247 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.79 1iicA1 ILE 247 HD13 0.12 -0.03 -0.03 -0.04 0.88 0.90 1iicA1 ALA 248 H -0.15 0.46 -0.16 -0.55 8.40 8.01 1iicA1 ALA 248 HA -0.06 0.02 0.44 -0.75 4.34 3.99 1iicA1 ALA 248 HB3 -0.07 0.00 0.11 -0.04 1.41 1.41 1iicA1 GLU 249 H -0.16 0.50 -0.11 -0.55 8.60 8.29 1iicA1 GLU 249 HA -0.07 -0.01 0.41 -0.75 4.29 3.86 1iicA1 GLU 249 HB2 -0.11 -0.07 0.08 -0.04 2.09 1.96 1iicA1 GLU 249 HB3 -0.20 0.03 0.17 -0.04 1.99 1.95 1iicA1 GLU 249 HG2 -0.11 -0.09 -0.03 -0.04 2.34 2.06 1iicA1 GLU 249 HG3 -0.09 0.09 -0.23 -0.04 2.34 2.07 1iicA1 ASN 250 H -0.13 0.36 -0.26 -0.55 8.53 7.95 1iicA1 ASN 250 HA -0.04 0.21 0.80 -0.75 4.76 4.97 1iicA1 ASN 250 HB2 -0.01 -0.10 0.05 -0.04 2.88 2.78 1iicA1 ASN 250 HB3 0.01 0.12 0.10 -0.04 2.79 2.97 1iicA1 ASN 250 HD21 -0.13 -0.09 -0.00 -0.04 7.03 6.77 1iicA1 ASN 250 HD22 -0.31 0.06 -0.02 -0.04 7.74 7.43 1iicA1 ALA 251 H -0.05 0.18 -0.32 -0.55 8.40 7.65 1iicA1 ALA 251 HA -0.04 -0.08 0.44 -0.75 4.34 3.91 1iicA1 ALA 251 HB3 -0.03 -0.00 0.11 -0.04 1.41 1.45 1iicA1 LEU 252 H -0.07 0.09 0.23 -0.55 8.37 8.07 1iicA1 LEU 252 HA -0.08 0.20 0.90 -0.75 4.35 4.62 1iicA1 LEU 252 HB2 -0.14 0.02 0.08 -0.04 1.64 1.56 1iicA1 LEU 252 HB3 -0.19 0.08 -0.04 -0.04 1.64 1.45 1iicA1 LEU 252 HG -0.43 -0.05 -0.01 -0.04 1.64 1.11 1iicA1 LEU 252 HD13 -0.14 0.05 -0.05 -0.04 0.93 0.75 1iicA1 LEU 252 HD23 -0.27 -0.01 -0.13 -0.04 0.89 0.44 1iicA1 PRO 253 HA -0.04 0.00 0.48 -0.51 4.44 4.37 1iicA1 PRO 253 HB2 -0.07 0.12 -0.02 -0.04 2.28 2.28 1iicA1 PRO 253 HB3 -0.00 -0.05 0.12 -0.04 2.02 2.04 1iicA1 PRO 253 HG2 0.16 0.02 0.05 -0.04 2.03 2.22 1iicA1 PRO 253 HG3 0.07 0.02 0.04 -0.04 2.03 2.12 1iicA1 PRO 253 HD2 -0.36 0.11 0.16 -0.04 3.68 3.55 1iicA1 PRO 253 HD3 -0.02 0.23 0.21 -0.04 3.65 4.03 1iicA1 ALA 254 H -0.04 0.04 0.18 -0.55 8.40 8.03 1iicA1 ALA 254 HA -0.07 0.21 0.61 -0.75 4.34 4.34 1iicA1 ALA 254 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.41 1iicA1 LYS 255 H -0.04 0.03 0.00 -0.55 8.42 7.86 1iicA1 LYS 255 HA -0.04 0.21 0.94 -0.75 4.32 4.68 1iicA1 LYS 255 HB2 -0.01 -0.02 0.04 -0.04 1.87 1.83 1iicA1 LYS 255 HB3 -0.01 0.05 0.05 -0.04 1.79 1.84 1iicA1 LYS 255 HG2 -0.02 -0.11 -0.23 -0.04 1.46 1.06 1iicA1 LYS 255 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1iicA1 LYS 255 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.63 1iicA1 LYS 255 HD3 -0.02 0.17 -0.02 -0.04 1.68 1.76 1iicA1 LYS 255 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.87 1iicA1 LYS 255 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1iicA1 THR 256 H -0.03 0.09 0.09 -0.55 8.28 7.88 1iicA1 THR 256 HA -0.05 0.12 0.43 -0.75 4.39 4.14 1iicA1 THR 256 HB 0.01 -0.15 0.10 -0.04 4.32 4.24 1iicA1 THR 256 HG23 -0.06 0.03 -0.00 -0.04 1.22 1.15 1iicA1 LYS 257 H 0.03 0.03 0.16 -0.55 8.42 8.08 1iicA1 LYS 257 HA 0.03 0.26 0.96 -0.75 4.32 4.82 1iicA1 LYS 257 HB2 0.07 -0.00 0.01 -0.04 1.87 1.90 1iicA1 LYS 257 HB3 0.04 -0.02 0.06 -0.04 1.79 1.83 1iicA1 LYS 257 HG2 0.04 0.12 -0.30 -0.04 1.46 1.28 1iicA1 LYS 257 HG3 0.10 0.02 -0.11 -0.04 1.46 1.44 1iicA1 LYS 257 HD2 0.10 0.00 -0.03 -0.04 1.69 1.72 1iicA1 LYS 257 HD3 0.05 -0.04 -0.02 -0.04 1.68 1.62 1iicA1 LYS 257 HE2 0.27 0.06 -0.02 -0.04 2.99 3.25 1iicA1 LYS 257 HE3 0.09 -0.02 -0.02 -0.04 2.99 3.01 1iicA1 THR 258 H 0.04 0.00 0.07 -0.55 8.28 7.85 1iicA1 THR 258 HA 0.03 0.08 0.55 -0.75 4.39 4.30 1iicA1 THR 258 HB 0.08 -0.03 0.05 -0.04 4.32 4.38 1iicA1 THR 258 HG23 0.05 0.04 -0.10 -0.04 1.22 1.17 1iicA1 ALA 259 H 0.03 0.14 0.20 -0.55 8.40 8.22 1iicA1 ALA 259 HA 0.03 0.07 0.45 -0.75 4.34 4.14 1iicA1 ALA 259 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1iicA1 GLY 260 H 0.03 0.17 0.16 -0.55 8.43 8.25 1iicA1 GLY 260 HA2 0.03 0.04 0.36 -0.51 4.01 3.93 1iicA1 GLY 260 HA3 0.03 0.18 0.57 -0.51 4.01 4.28 1iicA1 LEU 261 H 0.05 0.28 -0.37 -0.55 8.37 7.78 1iicA1 LEU 261 HA 0.06 0.23 0.64 -0.75 4.35 4.52 1iicA1 LEU 261 HB2 0.08 0.01 -0.03 -0.04 1.64 1.66 1iicA1 LEU 261 HB3 0.07 -0.01 0.09 -0.04 1.64 1.76 1iicA1 LEU 261 HG 0.19 -0.09 -0.07 -0.04 1.64 1.63 1iicA1 LEU 261 HD13 0.08 -0.02 -0.13 -0.04 0.93 0.82 1iicA1 LEU 261 HD23 0.04 0.01 -0.14 -0.04 0.89 0.76 1iicA1 ARG 262 H 0.07 0.77 0.48 -0.55 8.46 9.23 1iicA1 ARG 262 HA 0.11 0.09 0.58 -0.75 4.34 4.37 1iicA1 ARG 262 HB2 0.04 -0.10 0.16 -0.04 1.90 1.96 1iicA1 ARG 262 HB3 0.04 0.06 -0.21 -0.04 1.80 1.66 1iicA1 ARG 262 HG2 0.03 0.05 -0.08 -0.04 1.67 1.64 1iicA1 ARG 262 HG3 0.02 0.18 -0.24 -0.04 1.67 1.59 1iicA1 ARG 262 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.14 1iicA1 ARG 262 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 1iicA1 LYS 263 H 0.04 0.09 0.17 -0.55 8.42 8.17 1iicA1 LYS 263 HA -0.26 0.17 0.70 -0.75 4.32 4.18 1iicA1 LYS 263 HB2 -0.05 -0.07 0.10 -0.04 1.87 1.81 1iicA1 LYS 263 HB3 -0.17 0.13 0.14 -0.04 1.79 1.85 1iicA1 LYS 263 HG2 -0.09 0.06 0.06 -0.04 1.46 1.45 1iicA1 LYS 263 HG3 0.07 -0.07 0.09 -0.04 1.46 1.51 1iicA1 LYS 263 HD2 -0.02 -0.05 0.04 -0.04 1.69 1.62 1iicA1 LYS 263 HD3 -0.10 0.04 0.06 -0.04 1.68 1.64 1iicA1 LYS 263 HE2 0.10 0.04 0.01 -0.04 2.99 3.10 1iicA1 LYS 263 HE3 0.08 -0.02 0.02 -0.04 2.99 3.02 1iicA1 LEU 264 H -0.24 0.63 0.29 -0.55 8.37 8.50 1iicA1 LEU 264 HA -0.02 -0.01 0.43 -0.75 4.35 4.01 1iicA1 LEU 264 HB2 0.04 -0.01 -0.20 -0.04 1.64 1.43 1iicA1 LEU 264 HB3 -0.06 0.10 0.03 -0.04 1.64 1.67 1iicA1 LEU 264 HG 0.02 -0.04 -0.46 -0.04 1.64 1.13 1iicA1 LEU 264 HD13 0.04 -0.06 -0.10 -0.04 0.93 0.77 1iicA1 LEU 264 HD23 0.12 0.04 -0.22 -0.04 0.89 0.79 1iicA1 LYS 265 H -0.00 0.14 0.18 -0.55 8.42 8.19 1iicA1 LYS 265 HA -0.02 0.26 0.82 -0.75 4.32 4.63 1iicA1 LYS 265 HB2 -0.00 -0.10 0.02 -0.04 1.87 1.75 1iicA1 LYS 265 HB3 -0.01 -0.05 0.11 -0.04 1.79 1.80 1iicA1 LYS 265 HG2 -0.02 0.08 -0.15 -0.04 1.46 1.33 1iicA1 LYS 265 HG3 -0.02 0.17 -0.46 -0.04 1.46 1.10 1iicA1 LYS 265 HD2 -0.00 -0.05 -0.04 -0.04 1.69 1.56 1iicA1 LYS 265 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1iicA1 LYS 265 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1iicA1 LYS 265 HE3 -0.00 0.13 -0.04 -0.04 2.99 3.03 1iicA1 LYS 266 H 0.00 0.25 0.15 -0.55 8.42 8.26 1iicA1 LYS 266 HA 0.03 0.10 0.38 -0.75 4.32 4.08 1iicA1 GLU 267 H 0.01 0.09 -0.22 -0.55 8.60 7.93 1iicA1 GLU 267 HA 0.01 0.08 0.36 -0.75 4.29 3.98 1iicA1 GLU 267 HB2 0.00 0.00 -0.03 -0.04 2.09 2.03 1iicA1 GLU 267 HB3 0.00 0.06 0.02 -0.04 1.99 2.03 1iicA1 GLU 267 HG2 0.00 0.06 0.01 -0.04 2.34 2.37 1iicA1 GLU 267 HG3 0.00 0.03 0.03 -0.04 2.34 2.37 1iicA1 ASP 268 H 0.01 0.36 -0.45 -0.55 8.40 7.78 1iicA1 ASP 268 HA 0.00 0.11 0.55 -0.75 4.63 4.54 1iicA1 ASP 268 HB2 0.01 0.14 0.07 -0.04 2.71 2.90 1iicA1 ASP 268 HB3 0.00 -0.05 0.05 -0.04 2.70 2.67 1iicA1 ILE 269 H 0.02 0.42 -0.19 -0.55 8.25 7.96 1iicA1 ILE 269 HA 0.03 -0.01 0.24 -0.75 4.18 3.69 1iicA1 ILE 269 HB 0.01 0.07 0.12 -0.04 1.89 2.04 1iicA1 ILE 269 HG12 0.05 0.05 0.19 -0.04 1.49 1.73 1iicA1 ILE 269 HG13 0.06 -0.01 0.06 -0.04 1.21 1.29 1iicA1 ILE 269 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.72 1iicA1 ILE 269 HD13 0.19 -0.01 -0.10 -0.04 0.88 0.92 1iicA1 ASP 270 H -0.01 0.21 -0.16 -0.55 8.40 7.90 1iicA1 ASP 270 HA -0.01 0.03 0.38 -0.75 4.63 4.28 1iicA1 ASP 270 HB2 0.00 0.03 0.10 -0.04 2.71 2.80 1iicA1 ASP 270 HB3 0.01 0.03 -0.00 -0.04 2.70 2.70 1iicA1 GLN 271 H -0.00 0.19 -0.09 -0.55 8.47 8.02 1iicA1 GLN 271 HA 0.01 0.05 0.46 -0.75 4.36 4.13 1iicA1 GLN 271 HB2 -0.00 0.09 0.20 -0.04 2.15 2.40 1iicA1 GLN 271 HB3 0.00 0.00 0.01 -0.04 2.02 1.99 1iicA1 GLN 271 HG2 0.01 -0.00 0.07 -0.04 2.40 2.44 1iicA1 GLN 271 HG3 0.01 0.01 0.07 -0.04 2.39 2.44 1iicA1 GLN 271 HE21 0.01 0.45 0.13 -0.04 6.97 7.52 1iicA1 GLN 271 HE22 0.01 -0.02 0.06 -0.04 7.69 7.69 1iicA1 VAL 272 H -0.05 0.59 -0.03 -0.55 8.24 8.20 1iicA1 VAL 272 HA -0.10 0.03 0.31 -0.75 4.13 3.62 1iicA1 VAL 272 HB -0.15 0.03 -0.08 -0.04 2.12 1.89 1iicA1 VAL 272 HG13 -0.59 -0.00 -0.19 -0.04 0.97 0.16 1iicA1 VAL 272 HG23 -0.03 0.03 -0.05 -0.04 0.95 0.86 1iicA1 PHE 273 H -0.14 0.68 -0.23 -0.55 8.34 8.09 1iicA1 PHE 273 HA -1.09 -0.00 0.31 -0.75 4.62 3.08 1iicA1 PHE 273 HB2 -0.57 0.02 0.06 -0.04 3.15 2.62 1iicA1 PHE 273 HB3 -0.26 0.14 0.11 -0.04 3.06 3.02 1iicA1 PHE 273 HD2 -0.57 0.03 -0.11 -0.04 7.28 6.59 1iicA1 PHE 273 HE2 0.10 0.00 -0.27 -0.04 7.38 7.17 1iicA1 PHE 273 HZ 0.10 0.19 -0.23 -0.04 7.32 7.34 1iicA1 GLU 274 H -0.02 0.45 -0.17 -0.55 8.60 8.31 1iicA1 GLU 274 HA -0.19 0.03 0.46 -0.75 4.29 3.83 1iicA1 GLU 274 HB2 0.03 0.14 0.17 -0.04 2.09 2.39 1iicA1 GLU 274 HB3 0.01 0.04 0.04 -0.04 1.99 2.03 1iicA1 GLU 274 HG2 0.01 -0.01 0.00 -0.04 2.34 2.30 1iicA1 GLU 274 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.28 1iicA1 LEU 275 H -0.03 0.58 -0.12 -0.55 8.37 8.26 1iicA1 LEU 275 HA 0.17 0.01 0.38 -0.75 4.35 4.16 1iicA1 LEU 275 HB2 0.05 0.05 0.03 -0.04 1.64 1.73 1iicA1 LEU 275 HB3 0.01 0.10 0.07 -0.04 1.64 1.79 1iicA1 LEU 275 HG 0.14 -0.04 -0.50 -0.04 1.64 1.19 1iicA1 LEU 275 HD13 0.01 -0.03 -0.16 -0.04 0.93 0.71 1iicA1 LEU 275 HD23 0.06 0.05 -0.47 -0.04 0.89 0.49 1iicA1 PHE 276 H -0.02 0.67 -0.23 -0.55 8.34 8.21 1iicA1 PHE 276 HA 0.12 -0.01 0.33 -0.75 4.62 4.30 1iicA1 PHE 276 HB2 -0.27 0.02 -0.02 -0.04 3.15 2.84 1iicA1 PHE 276 HB3 -0.44 0.09 0.11 -0.04 3.06 2.77 1iicA1 PHE 276 HD2 0.06 0.01 -0.15 -0.04 7.28 7.15 1iicA1 PHE 276 HE2 0.10 -0.01 -0.01 -0.04 7.38 7.41 1iicA1 PHE 276 HZ -0.45 0.01 -0.01 -0.04 7.32 6.84 1iicA1 LYS 277 H -0.26 0.61 -0.06 -0.55 8.42 8.15 1iicA1 LYS 277 HA -0.32 -0.00 0.34 -0.75 4.32 3.58 1iicA1 LYS 277 HB2 -0.51 -0.02 0.09 -0.04 1.87 1.38 1iicA1 LYS 277 HB3 -0.33 0.06 0.15 -0.04 1.79 1.63 1iicA1 LYS 277 HG2 -0.15 0.03 -0.34 -0.04 1.46 0.96 1iicA1 LYS 277 HG3 -0.15 -0.03 -0.03 -0.04 1.46 1.22 1iicA1 LYS 277 HD2 -0.17 -0.02 -0.04 -0.04 1.69 1.42 1iicA1 LYS 277 HD3 -0.15 -0.02 -0.04 -0.04 1.68 1.43 1iicA1 LYS 277 HE2 -0.06 0.01 -0.07 -0.04 2.99 2.83 1iicA1 LYS 277 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.86 1iicA1 ARG 278 H -0.07 0.52 -0.35 -0.55 8.46 8.00 1iicA1 ARG 278 HA -0.15 0.01 0.39 -0.75 4.34 3.83 1iicA1 ARG 278 HB2 0.01 0.29 0.18 -0.04 1.90 2.34 1iicA1 ARG 278 HB3 0.15 0.01 0.08 -0.04 1.80 2.00 1iicA1 ARG 278 HG2 -0.18 -0.03 0.03 -0.04 1.67 1.45 1iicA1 ARG 278 HG3 -0.19 -0.05 0.00 -0.04 1.67 1.39 1iicA1 ARG 278 HD2 -0.66 0.04 -0.22 -0.04 3.22 2.35 1iicA1 ARG 278 HD3 -0.39 -0.01 0.01 -0.04 3.22 2.79 1iicA1 TYR 279 H 0.25 0.57 -0.02 -0.55 8.29 8.54 1iicA1 TYR 279 HA 0.14 -0.00 0.46 -0.75 4.56 4.40 1iicA1 TYR 279 HB2 0.27 -0.01 0.21 -0.04 3.06 3.48 1iicA1 TYR 279 HB3 0.08 0.12 0.29 -0.04 2.98 3.43 1iicA1 TYR 279 HD2 0.17 0.11 0.10 -0.04 7.15 7.48 1iicA1 TYR 279 HE2 0.23 -0.02 -0.00 -0.04 6.85 7.02 1iicA1 GLN 280 H -0.17 0.73 -0.02 -0.55 8.47 8.46 1iicA1 GLN 280 HA -0.13 -0.05 0.37 -0.75 4.36 3.80 1iicA1 GLN 280 HB2 -0.43 0.15 0.09 -0.04 2.15 1.92 1iicA1 GLN 280 HB3 -0.13 -0.04 -0.17 -0.04 2.02 1.64 1iicA1 GLN 280 HG2 -0.01 -0.03 0.08 -0.04 2.40 2.40 1iicA1 GLN 280 HG3 -1.55 0.02 -0.02 -0.04 2.39 0.80 1iicA1 GLN 280 HE21 0.36 -0.18 -0.01 -0.04 6.97 7.10 1iicA1 GLN 280 HE22 0.36 0.13 0.03 -0.04 7.69 8.16 1iicA1 SER 281 H -0.22 0.45 -0.42 -0.55 8.46 7.73 1iicA1 SER 281 HA -0.12 -0.01 0.36 -0.75 4.49 3.97 1iicA1 SER 281 HB2 -0.13 -0.10 0.10 -0.04 3.95 3.78 1iicA1 SER 281 HB3 -0.14 0.06 0.14 -0.04 3.93 3.94 1iicA1 ARG 282 H -0.51 0.34 -0.50 -0.55 8.46 7.24 1iicA1 ARG 282 HA -0.26 0.03 0.49 -0.75 4.34 3.84 1iicA1 ARG 282 HB2 -0.44 -0.12 0.07 -0.04 1.90 1.38 1iicA1 ARG 282 HB3 -0.50 0.04 0.12 -0.04 1.80 1.41 1iicA1 ARG 282 HG2 -1.60 0.12 0.09 -0.04 1.67 0.23 1iicA1 ARG 282 HG3 -1.49 -0.04 -0.26 -0.04 1.67 -0.16 1iicA1 ARG 282 HD2 -1.20 -0.10 -0.04 -0.04 3.22 1.85 1iicA1 ARG 282 HD3 -0.59 -0.07 -0.04 -0.04 3.22 2.48 1iicA1 PHE 283 H -0.43 0.42 -0.12 -0.55 8.34 7.66 1iicA1 PHE 283 HA -0.05 0.04 0.57 -0.75 4.62 4.42 1iicA1 PHE 283 HB2 -0.06 0.09 -0.01 -0.04 3.15 3.14 1iicA1 PHE 283 HB3 -0.04 -0.06 -0.09 -0.04 3.06 2.82 1iicA1 PHE 283 HD2 -0.07 0.06 0.02 -0.04 7.28 7.25 1iicA1 PHE 283 HE2 -0.00 0.05 -0.10 -0.04 7.38 7.28 1iicA1 PHE 283 HZ 0.10 -0.14 -0.02 -0.04 7.32 7.22 1iicA1 GLU 284 H 0.13 0.46 0.38 -0.55 8.60 9.02 1iicA1 GLU 284 HA 0.03 0.16 0.87 -0.75 4.29 4.61 1iicA1 GLU 284 HB2 0.03 0.02 0.16 -0.04 2.09 2.26 1iicA1 GLU 284 HB3 0.02 -0.06 0.14 -0.04 1.99 2.05 1iicA1 GLU 284 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 1iicA1 GLU 284 HG3 0.05 0.04 0.03 -0.04 2.34 2.42 1iicA1 LEU 285 H 0.05 0.26 0.21 -0.55 8.37 8.34 1iicA1 LEU 285 HA 0.01 0.40 1.06 -0.75 4.35 5.07 1iicA1 LEU 285 HB2 -0.03 0.06 -0.02 -0.04 1.64 1.62 1iicA1 LEU 285 HB3 -0.07 -0.17 0.26 -0.04 1.64 1.63 1iicA1 LEU 285 HG 0.03 -0.08 -0.23 -0.04 1.64 1.32 1iicA1 LEU 285 HD13 -0.00 0.05 -0.04 -0.04 0.93 0.90 1iicA1 LEU 285 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1iicA1 ILE 286 H 0.04 0.65 0.25 -0.55 8.25 8.64 1iicA1 ILE 286 HA 0.14 0.06 0.74 -0.75 4.18 4.37 1iicA1 ILE 286 HB 0.16 0.04 -0.07 -0.04 1.89 1.99 1iicA1 ILE 286 HG12 0.05 0.07 -0.14 -0.04 1.49 1.43 1iicA1 ILE 286 HG13 0.07 -0.10 -0.52 -0.04 1.21 0.61 1iicA1 ILE 286 HG23 0.16 0.02 -0.37 -0.04 0.93 0.70 1iicA1 ILE 286 HD13 0.03 0.04 -0.24 -0.04 0.88 0.67 1iicA1 GLN 287 H 0.21 0.20 0.09 -0.55 8.47 8.42 1iicA1 GLN 287 HA 0.00 0.23 0.82 -0.75 4.36 4.66 1iicA1 GLN 287 HB2 0.02 -0.03 -0.02 -0.04 2.15 2.07 1iicA1 GLN 287 HB3 -0.25 -0.03 0.05 -0.04 2.02 1.74 1iicA1 GLN 287 HG2 -0.28 0.07 -0.17 -0.04 2.40 1.98 1iicA1 GLN 287 HG3 -0.13 0.00 -0.12 -0.04 2.39 2.10 1iicA1 GLN 287 HE21 -0.49 0.02 -0.09 -0.04 6.97 6.37 1iicA1 GLN 287 HE22 -0.40 -0.02 -0.15 -0.04 7.69 7.09 1iicA1 ILE 288 H 0.01 0.87 0.17 -0.55 8.25 8.75 1iicA1 ILE 288 HA 0.19 0.09 0.68 -0.75 4.18 4.39 1iicA1 ILE 288 HB 0.06 -0.03 0.04 -0.04 1.89 1.92 1iicA1 ILE 288 HG12 0.06 0.03 -0.20 -0.04 1.49 1.34 1iicA1 ILE 288 HG13 0.05 -0.05 -0.35 -0.04 1.21 0.82 1iicA1 ILE 288 HG23 0.11 0.01 -0.12 -0.04 0.93 0.89 1iicA1 ILE 288 HD13 0.03 0.00 -0.22 -0.04 0.88 0.65 1iicA1 PHE 289 H 0.69 0.22 0.03 -0.55 8.34 8.72 1iicA1 PHE 289 HA 0.21 0.05 0.37 -0.75 4.62 4.49 1iicA1 PHE 289 HB2 0.58 -0.00 -0.03 -0.04 3.15 3.66 1iicA1 PHE 289 HB3 0.47 -0.02 0.04 -0.04 3.06 3.51 1iicA1 PHE 289 HD2 0.27 0.02 -0.12 -0.04 7.28 7.40 1iicA1 PHE 289 HE2 -0.05 0.03 -0.05 -0.04 7.38 7.27 1iicA1 PHE 289 HZ -0.17 0.02 -0.05 -0.04 7.32 7.07 1iicA1 THR 290 H 0.35 0.06 0.23 -0.55 8.28 8.36 1iicA1 THR 290 HA 0.23 0.26 0.70 -0.75 4.39 4.82 1iicA1 THR 290 HB 0.06 -0.02 0.15 -0.04 4.32 4.46 1iicA1 THR 290 HG23 0.10 0.07 -0.02 -0.04 1.22 1.33 1iicA1 LYS 291 H -0.26 0.24 0.11 -0.55 8.42 7.95 1iicA1 LYS 291 HA -0.93 0.11 0.34 -0.75 4.32 3.09 1iicA1 LYS 291 HB2 -0.29 -0.00 0.11 -0.04 1.87 1.65 1iicA1 LYS 291 HB3 -0.29 0.03 -0.05 -0.04 1.79 1.44 1iicA1 LYS 291 HG2 -1.43 0.03 -0.02 -0.04 1.46 -0.00 1iicA1 LYS 291 HG3 -1.10 0.03 0.01 -0.04 1.46 0.36 1iicA1 LYS 291 HD2 -0.19 0.01 -0.00 -0.04 1.69 1.47 1iicA1 LYS 291 HD3 -0.21 -0.03 -0.06 -0.04 1.68 1.34 1iicA1 LYS 291 HE2 -0.03 0.04 0.01 -0.04 2.99 2.97 1iicA1 LYS 291 HE3 0.01 0.03 -0.02 -0.04 2.99 2.98 1iicA1 GLU 292 H -0.02 0.07 -0.23 -0.55 8.60 7.87 1iicA1 GLU 292 HA 0.05 0.10 0.40 -0.75 4.29 4.09 1iicA1 GLU 292 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 1iicA1 GLU 292 HB3 0.05 -0.05 0.09 -0.04 1.99 2.04 1iicA1 GLU 292 HG2 0.06 0.06 -0.21 -0.04 2.34 2.21 1iicA1 GLU 292 HG3 0.05 0.01 0.02 -0.04 2.34 2.38 1iicA1 GLU 293 H 0.15 0.02 -0.12 -0.55 8.60 8.10 1iicA1 GLU 293 HA 0.17 0.12 0.43 -0.75 4.29 4.26 1iicA1 GLU 293 HB2 0.35 -0.22 0.20 -0.04 2.09 2.38 1iicA1 GLU 293 HB3 0.25 0.10 0.02 -0.04 1.99 2.32 1iicA1 GLU 293 HG2 0.08 0.17 0.06 -0.04 2.34 2.61 1iicA1 GLU 293 HG3 0.11 -0.14 0.09 -0.04 2.34 2.36 1iicA1 PHE 294 H 0.43 0.55 -0.20 -0.55 8.34 8.56 1iicA1 PHE 294 HA 0.16 0.04 0.28 -0.75 4.62 4.35 1iicA1 PHE 294 HB2 0.36 0.01 -0.01 -0.04 3.15 3.46 1iicA1 PHE 294 HB3 0.05 0.07 0.08 -0.04 3.06 3.22 1iicA1 PHE 294 HD2 -0.20 0.01 -0.21 -0.04 7.28 6.84 1iicA1 PHE 294 HE2 -1.04 -0.01 -0.16 -0.04 7.38 6.12 1iicA1 PHE 294 HZ -1.59 0.01 -0.22 -0.04 7.32 5.47 1iicA1 GLU 295 H 0.24 0.58 -0.15 -0.55 8.60 8.74 1iicA1 GLU 295 HA 0.18 -0.03 0.40 -0.75 4.29 4.09 1iicA1 GLU 295 HB2 0.13 -0.04 0.11 -0.04 2.09 2.25 1iicA1 GLU 295 HB3 0.11 0.09 0.17 -0.04 1.99 2.32 1iicA1 GLU 295 HG2 0.08 0.08 -0.18 -0.04 2.34 2.28 1iicA1 GLU 295 HG3 0.08 -0.07 0.03 -0.04 2.34 2.35 1iicA1 HIS 296 H 0.19 0.54 -0.07 -0.55 8.41 8.54 1iicA1 HIS 296 HA 0.05 0.05 0.44 -0.75 4.63 4.42 1iicA1 HIS 296 HB2 0.05 -0.08 0.14 -0.04 3.26 3.33 1iicA1 HIS 296 HB3 0.04 0.05 0.20 -0.04 3.20 3.44 1iicA1 HIS 296 HD2 -0.14 -0.03 -0.19 -0.04 6.97 6.56 1iicA1 HIS 296 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.62 1iicA1 ASN 297 H 0.00 0.48 -0.26 -0.55 8.53 8.21 1iicA1 ASN 297 HA -0.08 0.08 0.38 -0.75 4.76 4.39 1iicA1 ASN 297 HB2 -0.02 0.11 0.06 -0.04 2.88 2.98 1iicA1 ASN 297 HB3 -0.88 -0.01 -0.02 -0.04 2.79 1.83 1iicA1 ASN 297 HD21 0.33 -0.02 -0.06 -0.04 7.03 7.24 1iicA1 ASN 297 HD22 -0.34 -0.04 -0.09 -0.04 7.74 7.23 1iicA1 PHE 298 H -0.12 0.33 -0.24 -0.55 8.34 7.76 1iicA1 PHE 298 HA 0.08 0.19 0.96 -0.75 4.62 5.10 1iicA1 PHE 298 HB2 -0.38 0.05 -0.03 -0.04 3.15 2.75 1iicA1 PHE 298 HB3 -0.03 -0.10 -0.00 -0.04 3.06 2.88 1iicA1 PHE 298 HD2 -0.94 0.09 -0.06 -0.04 7.28 6.32 1iicA1 PHE 298 HE2 -0.70 -0.08 -0.07 -0.04 7.38 6.48 1iicA1 PHE 298 HZ -0.63 -0.02 -0.08 -0.04 7.32 6.55 1iicA1 ILE 299 H 0.01 0.57 -0.10 -0.55 8.25 8.18 1iicA1 ILE 299 HA -0.05 0.09 0.91 -0.75 4.18 4.37 1iicA1 ILE 299 HB 0.01 0.10 0.17 -0.04 1.89 2.13 1iicA1 ILE 299 HG12 0.00 0.08 -0.22 -0.04 1.49 1.31 1iicA1 ILE 299 HG13 0.07 -0.05 -0.32 -0.04 1.21 0.86 1iicA1 ILE 299 HG23 -0.03 0.01 -0.05 -0.04 0.93 0.82 1iicA1 ILE 299 HD13 0.04 -0.05 -0.24 -0.04 0.88 0.59 1iicA1 GLY 300 H -0.17 0.13 -0.02 -0.55 8.43 7.82 1iicA1 GLY 300 HA2 -0.13 0.15 0.36 -0.51 4.01 3.87 1iicA1 GLY 300 HA3 -0.24 -0.04 0.36 -0.51 4.01 3.59 1iicA1 GLU 301 H -0.10 0.06 0.15 -0.55 8.60 8.16 1iicA1 GLU 301 HA -0.03 0.04 0.46 -0.75 4.29 4.01 1iicA1 GLU 301 HB2 -0.05 -0.06 0.08 -0.04 2.09 2.02 1iicA1 GLU 301 HB3 -0.02 0.08 0.02 -0.04 1.99 2.02 1iicA1 GLU 301 HG2 0.02 0.04 0.03 -0.04 2.34 2.39 1iicA1 GLU 301 HG3 -0.00 -0.01 0.09 -0.04 2.34 2.37 1iicA1 GLU 302 H -0.03 0.08 0.19 -0.55 8.60 8.31 1iicA1 GLU 302 HA -0.06 0.08 0.53 -0.75 4.29 4.08 1iicA1 SER 303 H -0.04 0.11 0.15 -0.55 8.46 8.13 1iicA1 SER 303 HA -0.03 -0.00 0.29 -0.75 4.49 3.99 1iicA1 SER 303 HB2 -0.02 0.25 0.27 -0.04 3.95 4.42 1iicA1 SER 303 HB3 -0.01 -0.04 0.17 -0.04 3.93 4.00 1iicA1 LEU 304 H -0.07 0.14 -0.07 -0.55 8.37 7.82 1iicA1 LEU 304 HA -0.04 0.21 0.91 -0.75 4.35 4.67 1iicA1 LEU 304 HB2 -0.11 0.01 0.05 -0.04 1.64 1.56 1iicA1 LEU 304 HB3 -0.07 0.01 -0.17 -0.04 1.64 1.37 1iicA1 LEU 304 HG -0.06 0.08 -0.35 -0.04 1.64 1.27 1iicA1 LEU 304 HD13 -0.09 0.00 -0.03 -0.04 0.93 0.77 1iicA1 LEU 304 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 1iicA1 PRO 305 HA -0.02 0.07 0.35 -0.51 4.44 4.33 1iicA1 PRO 305 HB2 -0.01 -0.05 -0.05 -0.04 2.28 2.13 1iicA1 PRO 305 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1iicA1 PRO 305 HG2 -0.01 0.05 0.04 -0.04 2.03 2.07 1iicA1 PRO 305 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 1iicA1 PRO 305 HD2 -0.02 0.06 0.12 -0.04 3.68 3.79 1iicA1 PRO 305 HD3 -0.02 0.30 0.25 -0.04 3.65 4.13 1iicA1 LEU 306 H 0.01 0.13 0.17 -0.55 8.37 8.13 1iicA1 LEU 306 HA 0.04 0.14 0.46 -0.75 4.35 4.23 1iicA1 LEU 306 HB2 0.04 -0.01 0.16 -0.04 1.64 1.79 1iicA1 LEU 306 HB3 0.03 -0.07 0.15 -0.04 1.64 1.71 1iicA1 LEU 306 HG 0.09 0.11 -0.21 -0.04 1.64 1.59 1iicA1 LEU 306 HD13 0.19 -0.00 0.08 -0.04 0.93 1.15 1iicA1 LEU 306 HD23 0.05 0.01 0.00 -0.04 0.89 0.91 1iicA1 ASP 307 H 0.02 0.01 -0.11 -0.55 8.40 7.77 1iicA1 ASP 307 HA 0.04 0.23 0.39 -0.75 4.63 4.54 1iicA1 ASP 307 HB2 0.00 0.05 0.12 -0.04 2.71 2.84 1iicA1 ASP 307 HB3 0.01 0.00 0.07 -0.04 2.70 2.74 1iicA1 LYS 308 H 0.01 0.23 -0.81 -0.55 8.42 7.29 1iicA1 LYS 308 HA -0.00 0.20 0.85 -0.75 4.32 4.61 1iicA1 LYS 308 HB2 -0.02 -0.00 -0.08 -0.04 1.87 1.73 1iicA1 LYS 308 HB3 -0.03 -0.08 -0.00 -0.04 1.79 1.64 1iicA1 LYS 308 HG2 -0.02 -0.03 -0.00 -0.04 1.46 1.36 1iicA1 LYS 308 HG3 -0.01 0.02 -0.36 -0.04 1.46 1.07 1iicA1 LYS 308 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 1iicA1 LYS 308 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1iicA1 LYS 308 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 1iicA1 LYS 308 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1iicA1 GLN 309 H -0.01 0.26 -0.05 -0.55 8.47 8.13 1iicA1 GLN 309 HA -0.18 -0.10 0.38 -0.75 4.36 3.72 1iicA1 GLN 309 HB2 -0.18 0.12 0.12 -0.04 2.15 2.17 1iicA1 GLN 309 HB3 -0.22 0.08 0.05 -0.04 2.02 1.89 1iicA1 GLN 309 HG2 -0.85 0.00 -0.15 -0.04 2.40 1.36 1iicA1 GLN 309 HG3 -0.41 -0.06 0.06 -0.04 2.39 1.94 1iicA1 GLN 309 HE21 -0.78 -0.10 0.05 -0.04 6.97 6.10 1iicA1 GLN 309 HE22 -1.22 0.45 0.08 -0.04 7.69 6.96 1iicA1 VAL 310 H -0.29 -0.01 0.21 -0.55 8.24 7.60 1iicA1 VAL 310 HA 0.01 0.26 0.95 -0.75 4.13 4.60 1iicA1 VAL 310 HB -0.56 -0.09 0.19 -0.04 2.12 1.62 1iicA1 VAL 310 HG13 -0.57 0.04 -0.03 -0.04 0.97 0.37 1iicA1 VAL 310 HG23 -0.04 0.04 -0.17 -0.04 0.95 0.74 1iicA1 ILE 311 H -0.61 0.01 0.19 -0.55 8.25 7.29 1iicA1 ILE 311 HA -0.28 0.22 0.96 -0.75 4.18 4.33 1iicA1 ILE 311 HB -1.23 0.02 0.03 -0.04 1.89 0.67 1iicA1 ILE 311 HG12 0.07 0.25 0.06 -0.04 1.49 1.83 1iicA1 ILE 311 HG13 -0.01 -0.05 -0.19 -0.04 1.21 0.93 1iicA1 ILE 311 HG23 -0.35 -0.02 -0.09 -0.04 0.93 0.42 1iicA1 ILE 311 HD13 0.21 0.00 -0.04 -0.04 0.88 1.02 1iicA1 PHE 312 H 0.01 0.58 0.31 -0.55 8.34 8.69 1iicA1 PHE 312 HA -0.32 0.11 0.91 -0.75 4.62 4.57 1iicA1 PHE 312 HB2 -1.59 0.03 0.20 -0.04 3.15 1.75 1iicA1 PHE 312 HB3 -0.39 -0.03 -0.01 -0.04 3.06 2.60 1iicA1 PHE 312 HD2 -0.06 0.02 -0.19 -0.04 7.28 7.01 1iicA1 PHE 312 HE2 0.03 0.09 -0.17 -0.04 7.38 7.29 1iicA1 PHE 312 HZ 0.03 0.15 -0.05 -0.04 7.32 7.40 1iicA1 SER 313 H -0.33 0.21 0.19 -0.55 8.46 7.98 1iicA1 SER 313 HA -0.07 0.28 1.26 -0.75 4.49 5.20 1iicA1 SER 313 HB2 -0.01 0.05 0.18 -0.04 3.95 4.12 1iicA1 SER 313 HB3 0.20 -0.04 0.03 -0.04 3.93 4.07 1iicA1 TYR 314 H -0.25 0.74 0.46 -0.55 8.29 8.70 1iicA1 TYR 314 HA -0.14 0.11 1.09 -0.75 4.56 4.87 1iicA1 TYR 314 HB2 -1.46 -0.04 0.01 -0.04 3.06 1.52 1iicA1 TYR 314 HB3 -0.37 0.06 0.03 -0.04 2.98 2.66 1iicA1 TYR 314 HD2 -0.10 0.07 -0.23 -0.04 7.15 6.84 1iicA1 TYR 314 HE2 -0.04 0.03 -0.18 -0.04 6.85 6.62 1iicA1 VAL 315 H 0.00 0.84 0.36 -0.55 8.24 8.90 1iicA1 VAL 315 HA 0.07 0.27 0.91 -0.75 4.13 4.63 1iicA1 VAL 315 HB 0.03 0.02 -0.12 -0.04 2.12 2.00 1iicA1 VAL 315 HG13 0.04 -0.02 -0.18 -0.04 0.97 0.77 1iicA1 VAL 315 HG23 0.12 -0.01 -0.14 -0.04 0.95 0.89 1iicA1 VAL 316 H 0.06 0.39 0.24 -0.55 8.24 8.38 1iicA1 VAL 316 HA 0.05 0.31 0.61 -0.75 4.13 4.34 1iicA1 VAL 316 HB 0.05 -0.19 0.10 -0.04 2.12 2.05 1iicA1 VAL 316 HG13 0.04 0.01 -0.24 -0.04 0.97 0.74 1iicA1 VAL 316 HG23 0.09 -0.00 -0.25 -0.04 0.95 0.75 1iicA1 GLU 317 H 0.03 0.67 0.15 -0.55 8.60 8.90 1iicA1 GLU 317 HA 0.02 0.24 1.00 -0.75 4.29 4.80 1iicA1 GLU 317 HB2 0.02 -0.05 -0.13 -0.04 2.09 1.89 1iicA1 GLU 317 HB3 0.02 0.04 0.06 -0.04 1.99 2.08 1iicA1 GLU 317 HG2 0.02 0.05 -0.39 -0.04 2.34 1.98 1iicA1 GLU 317 HG3 0.02 0.03 -0.33 -0.04 2.34 2.01 1iicA1 GLN 318 H 0.02 0.74 0.22 -0.55 8.47 8.90 1iicA1 GLN 318 HA 0.02 0.19 0.62 -0.75 4.36 4.43 1iicA1 GLN 318 HB2 0.01 -0.13 0.08 -0.04 2.15 2.07 1iicA1 GLN 318 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1iicA1 GLN 318 HG2 0.01 0.06 -0.03 -0.04 2.40 2.41 1iicA1 GLN 318 HG3 0.01 -0.01 -0.03 -0.04 2.39 2.32 1iicA1 GLN 318 HE21 0.02 0.07 -0.13 -0.04 6.97 6.89 1iicA1 GLN 318 HE22 0.02 -0.08 -0.14 -0.04 7.69 7.45 1iicA1 PRO 319 HA 0.01 0.10 0.36 -0.51 4.44 4.40 1iicA1 PRO 319 HB2 0.01 0.01 0.03 -0.04 2.28 2.29 1iicA1 PRO 319 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 1iicA1 PRO 319 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 1iicA1 PRO 319 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 1iicA1 PRO 319 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 1iicA1 PRO 319 HD3 0.01 0.17 0.22 -0.04 3.65 4.01 1iicA1 ASP 320 H 0.01 0.01 -0.53 -0.55 8.40 7.34 1iicA1 ASP 320 HA 0.01 0.20 0.68 -0.75 4.63 4.76 1iicA1 ASP 320 HB2 0.01 0.04 0.15 -0.04 2.71 2.87 1iicA1 ASP 320 HB3 0.01 0.02 0.03 -0.04 2.70 2.71 1iicA1 GLY 321 H 0.01 0.65 -0.31 -0.55 8.43 8.24 1iicA1 GLY 321 HA2 0.01 0.03 0.24 -0.51 4.01 3.77 1iicA1 GLY 321 HA3 0.01 0.09 0.48 -0.51 4.01 4.08 1iicA1 LYS 322 H 0.01 -0.03 -0.46 -0.55 8.42 7.38 1iicA1 LYS 322 HA 0.02 0.11 0.51 -0.75 4.32 4.21 1iicA1 LYS 322 HB2 0.01 -0.09 0.01 -0.04 1.87 1.76 1iicA1 LYS 322 HB3 0.01 0.02 -0.16 -0.04 1.79 1.63 1iicA1 LYS 322 HG2 0.02 0.00 -0.05 -0.04 1.46 1.39 1iicA1 LYS 322 HG3 0.02 0.03 -0.02 -0.04 1.46 1.46 1iicA1 LYS 322 HD2 0.01 0.03 -0.13 -0.04 1.69 1.57 1iicA1 LYS 322 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 1iicA1 LYS 322 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.87 1iicA1 LYS 322 HE3 0.01 0.00 -0.51 -0.04 2.99 2.45 1iicA1 ILE 323 H 0.02 0.18 0.18 -0.55 8.25 8.07 1iicA1 ILE 323 HA 0.02 0.31 0.98 -0.75 4.18 4.74 1iicA1 ILE 323 HB 0.01 -0.06 0.13 -0.04 1.89 1.93 1iicA1 ILE 323 HG12 0.02 0.05 -0.10 -0.04 1.49 1.42 1iicA1 ILE 323 HG13 0.01 0.09 -0.04 -0.04 1.21 1.23 1iicA1 ILE 323 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.81 1iicA1 ILE 323 HD13 0.01 -0.02 0.02 -0.04 0.88 0.85 1iicA1 THR 324 H 0.02 0.45 0.27 -0.55 8.28 8.48 1iicA1 THR 324 HA -0.02 0.21 0.93 -0.75 4.39 4.75 1iicA1 THR 324 HB -0.04 -0.10 0.08 -0.04 4.32 4.23 1iicA1 THR 324 HG23 -0.00 0.01 -0.20 -0.04 1.22 0.99 1iicA1 ASP 325 H 0.05 0.23 0.23 -0.55 8.40 8.36 1iicA1 ASP 325 HA 0.07 0.28 0.99 -0.75 4.63 5.21 1iicA1 ASP 325 HB2 0.09 -0.06 -0.01 -0.04 2.71 2.68 1iicA1 ASP 325 HB3 0.12 0.05 0.05 -0.04 2.70 2.88 1iicA1 PHE 326 H 0.20 0.54 0.34 -0.55 8.34 8.87 1iicA1 PHE 326 HA -0.04 0.31 0.85 -0.75 4.62 4.99 1iicA1 PHE 326 HB2 0.02 0.02 -0.04 -0.04 3.15 3.11 1iicA1 PHE 326 HB3 0.08 -0.04 -0.10 -0.04 3.06 2.96 1iicA1 PHE 326 HD2 0.05 0.03 -0.14 -0.04 7.28 7.17 1iicA1 PHE 326 HE2 -0.44 -0.02 -0.23 -0.04 7.38 6.65 1iicA1 PHE 326 HZ -1.86 0.01 -0.19 -0.04 7.32 5.24 1iicA1 PHE 327 H -0.55 0.59 0.36 -0.55 8.34 8.19 1iicA1 PHE 327 HA -0.38 0.18 0.77 -0.75 4.62 4.45 1iicA1 PHE 327 HB2 0.03 0.06 0.08 -0.04 3.15 3.28 1iicA1 PHE 327 HB3 -0.06 -0.01 -0.10 -0.04 3.06 2.85 1iicA1 PHE 327 HD2 0.12 0.01 -0.37 -0.04 7.28 7.00 1iicA1 PHE 327 HE2 -0.02 -0.01 -0.14 -0.04 7.38 7.17 1iicA1 PHE 327 HZ -0.18 -0.01 -0.20 -0.04 7.32 6.89 1iicA1 SER 328 H 0.26 0.45 0.31 -0.55 8.46 8.93 1iicA1 SER 328 HA 0.30 0.33 1.05 -0.75 4.49 5.42 1iicA1 SER 328 HB2 0.40 0.03 0.06 -0.04 3.95 4.40 1iicA1 SER 328 HB3 0.09 -0.07 -0.08 -0.04 3.93 3.83 1iicA1 PHE 329 H 0.08 0.58 0.41 -0.55 8.34 8.86 1iicA1 PHE 329 HA 0.36 0.20 0.73 -0.75 4.62 5.15 1iicA1 PHE 329 HB2 0.35 0.01 -0.17 -0.04 3.15 3.30 1iicA1 PHE 329 HB3 0.45 -0.03 -0.14 -0.04 3.06 3.30 1iicA1 PHE 329 HD2 0.17 -0.00 -0.32 -0.04 7.28 7.09 1iicA1 PHE 329 HE2 -0.54 0.01 -0.16 -0.04 7.38 6.65 1iicA1 PHE 329 HZ -0.25 0.06 -0.34 -0.04 7.32 6.75 1iicA1 TYR 330 H 0.10 0.48 0.33 -0.55 8.29 8.66 1iicA1 TYR 330 HA 0.11 0.35 1.18 -0.75 4.56 5.44 1iicA1 TYR 330 HB2 -0.30 0.07 0.08 -0.04 3.06 2.87 1iicA1 TYR 330 HB3 -0.30 -0.07 -0.05 -0.04 2.98 2.51 1iicA1 TYR 330 HD2 -0.16 0.03 -0.27 -0.04 7.15 6.71 1iicA1 TYR 330 HE2 -0.16 0.01 -0.16 -0.04 6.85 6.50 1iicA1 SER 331 H 0.28 0.55 0.36 -0.55 8.46 9.11 1iicA1 SER 331 HA 0.17 0.24 1.04 -0.75 4.49 5.19 1iicA1 SER 331 HB2 0.15 -0.03 -0.01 -0.04 3.95 4.01 1iicA1 SER 331 HB3 0.26 0.16 0.23 -0.04 3.93 4.54 1iicA1 LEU 332 H 0.10 0.57 0.17 -0.55 8.37 8.66 1iicA1 LEU 332 HA -0.22 0.09 0.68 -0.75 4.35 4.15 1iicA1 LEU 332 HB2 0.04 -0.03 -0.18 -0.04 1.64 1.43 1iicA1 LEU 332 HB3 0.04 -0.02 0.16 -0.04 1.64 1.78 1iicA1 LEU 332 HG -1.26 -0.03 0.02 -0.04 1.64 0.33 1iicA1 LEU 332 HD13 -0.15 -0.02 -0.05 -0.04 0.93 0.67 1iicA1 LEU 332 HD23 -0.78 0.01 -0.09 -0.04 0.89 -0.01 1iicA1 PRO 333 HA -0.22 0.12 0.75 -0.51 4.44 4.57 1iicA1 PRO 333 HB2 -0.08 0.07 0.05 -0.04 2.28 2.29 1iicA1 PRO 333 HB3 -0.09 -0.04 0.12 -0.04 2.02 1.96 1iicA1 PRO 333 HG2 -0.10 0.10 0.06 -0.04 2.03 2.06 1iicA1 PRO 333 HG3 -0.07 0.04 0.04 -0.04 2.03 2.00 1iicA1 PRO 333 HD2 -0.16 0.10 0.17 -0.04 3.68 3.76 1iicA1 PRO 333 HD3 -0.06 0.12 -0.01 -0.04 3.65 3.66 1iicA1 PHE 334 H -0.11 0.46 0.37 -0.55 8.34 8.51 1iicA1 PHE 334 HA -0.19 0.15 0.93 -0.75 4.62 4.76 1iicA1 PHE 334 HB2 -0.33 -0.06 0.06 -0.04 3.15 2.78 1iicA1 PHE 334 HB3 -0.14 0.06 -0.06 -0.04 3.06 2.88 1iicA1 PHE 334 HD2 -0.50 0.04 -0.07 -0.04 7.28 6.71 1iicA1 PHE 334 HE2 -1.56 -0.03 -0.11 -0.04 7.38 5.65 1iicA1 PHE 334 HZ -0.45 -0.04 -0.10 -0.04 7.32 6.69 1iicA1 THR 335 H 0.06 0.73 0.23 -0.55 8.28 8.76 1iicA1 THR 335 HA 0.02 0.14 0.90 -0.75 4.39 4.70 1iicA1 THR 335 HB 0.04 -0.05 0.06 -0.04 4.32 4.33 1iicA1 THR 335 HG23 0.02 0.03 -0.07 -0.04 1.22 1.15 1iicA1 ILE 336 H 0.02 0.56 -0.21 -0.55 8.25 8.06 1iicA1 ILE 336 HA 0.07 0.21 0.82 -0.75 4.18 4.52 1iicA1 ILE 336 HB 0.03 -0.18 -0.34 -0.04 1.89 1.36 1iicA1 ILE 336 HG12 -0.06 -0.13 -0.53 -0.04 1.49 0.73 1iicA1 ILE 336 HG13 -0.09 -0.02 -0.40 -0.04 1.21 0.66 1iicA1 ILE 336 HG23 0.04 0.02 -0.11 -0.04 0.93 0.84 1iicA1 ILE 336 HD13 -0.16 0.03 -0.18 -0.04 0.88 0.53 1iicA1 LEU 337 H 0.06 0.92 0.32 -0.55 8.37 9.13 1iicA1 LEU 337 HA 0.02 0.13 0.99 -0.75 4.35 4.74 1iicA1 LEU 337 HB2 0.01 -0.03 -0.05 -0.04 1.64 1.53 1iicA1 LEU 337 HB3 0.00 -0.08 0.02 -0.04 1.64 1.54 1iicA1 LEU 337 HG 0.01 0.04 -0.53 -0.04 1.64 1.13 1iicA1 LEU 337 HD13 -0.04 -0.03 -0.14 -0.04 0.93 0.68 1iicA1 LEU 337 HD23 0.01 0.03 -0.19 -0.04 0.89 0.70 1iicA1 ASN 338 H 0.01 0.11 0.14 -0.55 8.53 8.25 1iicA1 ASN 338 HA 0.01 -0.03 0.31 -0.75 4.76 4.30 1iicA1 ASN 338 HB2 0.01 0.24 -0.04 -0.04 2.88 3.05 1iicA1 ASN 338 HB3 0.00 -0.04 0.21 -0.04 2.79 2.92 1iicA1 ASN 338 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.00 1iicA1 ASN 338 HD22 0.00 -0.00 0.09 -0.04 7.74 7.78 1iicA1 ASN 339 H 0.02 0.20 -0.32 -0.55 8.53 7.88 1iicA1 ASN 339 HA 0.02 0.15 1.05 -0.75 4.76 5.23 1iicA1 ASN 339 HB2 0.05 0.17 -0.08 -0.04 2.88 2.98 1iicA1 ASN 339 HB3 0.07 0.33 0.09 -0.04 2.79 3.24 1iicA1 ASN 339 HD21 0.12 0.00 -0.00 -0.04 7.03 7.11 1iicA1 ASN 339 HD22 0.05 0.16 0.04 -0.04 7.74 7.94 1iicA1 THR 340 H -0.01 0.18 0.13 -0.55 8.28 8.03 1iicA1 THR 340 HA -0.03 0.10 0.38 -0.75 4.39 4.09 1iicA1 THR 340 HB -0.04 -0.02 0.06 -0.04 4.32 4.29 1iicA1 THR 340 HG23 -0.04 0.00 -0.02 -0.04 1.22 1.12 1iicA1 LYS 341 H -0.07 0.01 -0.14 -0.55 8.42 7.66 1iicA1 LYS 341 HA -0.23 0.20 0.82 -0.75 4.32 4.36 1iicA1 LYS 341 HB2 -0.21 -0.04 0.02 -0.04 1.87 1.60 1iicA1 LYS 341 HB3 -0.46 0.02 0.02 -0.04 1.79 1.33 1iicA1 LYS 341 HG2 -1.00 0.02 -0.06 -0.04 1.46 0.37 1iicA1 LYS 341 HG3 -0.35 -0.01 0.04 -0.04 1.46 1.10 1iicA1 LYS 341 HD2 -0.31 0.02 -0.04 -0.04 1.69 1.31 1iicA1 LYS 341 HD3 -0.48 -0.01 -0.05 -0.04 1.68 1.10 1iicA1 LYS 341 HE2 -0.13 -0.00 -0.01 -0.04 2.99 2.81 1iicA1 LYS 341 HE3 -0.10 -0.01 -0.01 -0.04 2.99 2.83 1iicA1 TYR 342 H 0.03 0.10 -0.09 -0.55 8.29 7.78 1iicA1 TYR 342 HA -0.04 0.21 0.97 -0.75 4.56 4.94 1iicA1 TYR 342 HB2 -0.07 0.03 -0.06 -0.04 3.06 2.92 1iicA1 TYR 342 HB3 -0.07 0.05 0.09 -0.04 2.98 3.01 1iicA1 TYR 342 HD2 -0.06 0.02 -0.04 -0.04 7.15 7.03 1iicA1 TYR 342 HE2 -0.06 -0.00 -0.05 -0.04 6.85 6.70 1iicA1 LYS 343 H 0.07 0.08 0.20 -0.55 8.42 8.22 1iicA1 LYS 343 HA 0.04 0.30 0.86 -0.75 4.32 4.76 1iicA1 LYS 343 HB2 0.01 -0.04 0.03 -0.04 1.87 1.83 1iicA1 LYS 343 HB3 0.01 0.01 0.20 -0.04 1.79 1.97 1iicA1 LYS 343 HG2 0.01 0.19 -0.11 -0.04 1.46 1.52 1iicA1 LYS 343 HG3 0.00 -0.04 -0.36 -0.04 1.46 1.02 1iicA1 LYS 343 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 1iicA1 LYS 343 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.57 1iicA1 LYS 343 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1iicA1 LYS 343 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1iicA1 ASP 344 H 0.03 0.12 0.22 -0.55 8.40 8.23 1iicA1 ASP 344 HA -0.02 0.23 0.88 -0.75 4.63 4.96 1iicA1 ASP 344 HB2 -0.01 -0.07 0.03 -0.04 2.71 2.61 1iicA1 ASP 344 HB3 -0.04 0.06 0.02 -0.04 2.70 2.70 1iicA1 LEU 345 H -0.10 0.65 0.25 -0.55 8.37 8.62 1iicA1 LEU 345 HA -0.22 0.12 0.91 -0.75 4.35 4.41 1iicA1 LEU 345 HB2 -0.35 0.03 -0.19 -0.04 1.64 1.08 1iicA1 LEU 345 HB3 -0.31 -0.03 0.04 -0.04 1.64 1.30 1iicA1 LEU 345 HG -0.46 0.05 -0.31 -0.04 1.64 0.88 1iicA1 LEU 345 HD13 -0.42 -0.02 -0.04 -0.04 0.93 0.42 1iicA1 LEU 345 HD23 -1.12 0.01 -0.13 -0.04 0.89 -0.38 1iicA1 GLY 346 H -0.19 0.17 0.15 -0.55 8.43 8.01 1iicA1 GLY 346 HA2 -0.15 0.08 0.60 -0.51 4.01 4.03 1iicA1 GLY 346 HA3 -0.15 0.28 0.47 -0.51 4.01 4.10 1iicA1 ILE 347 H -0.17 0.21 0.10 -0.55 8.25 7.84 1iicA1 ILE 347 HA -0.27 0.18 1.07 -0.75 4.18 4.41 1iicA1 ILE 347 HB -0.31 0.28 0.13 -0.04 1.89 1.96 1iicA1 ILE 347 HG12 -0.50 0.01 -0.23 -0.04 1.49 0.73 1iicA1 ILE 347 HG13 -0.47 -0.04 -0.59 -0.04 1.21 0.08 1iicA1 ILE 347 HG23 -0.57 -0.01 -0.16 -0.04 0.93 0.15 1iicA1 ILE 347 HD13 -1.31 0.01 -0.10 -0.04 0.88 -0.56 1iicA1 GLY 348 H -0.13 0.52 0.31 -0.55 8.43 8.58 1iicA1 GLY 348 HA2 0.07 0.30 0.95 -0.51 4.01 4.82 1iicA1 GLY 348 HA3 0.01 -0.01 0.30 -0.51 4.01 3.80 1iicA1 TYR 349 H 0.09 0.72 0.35 -0.55 8.29 8.89 1iicA1 TYR 349 HA -0.22 0.14 1.06 -0.75 4.56 4.79 1iicA1 TYR 349 HB2 -1.55 -0.04 0.15 -0.04 3.06 1.58 1iicA1 TYR 349 HB3 -0.47 0.08 -0.05 -0.04 2.98 2.50 1iicA1 TYR 349 HD2 -0.08 0.06 -0.13 -0.04 7.15 6.96 1iicA1 TYR 349 HE2 0.02 0.05 -0.06 -0.04 6.85 6.82 1iicA1 LEU 350 H -0.41 0.70 0.32 -0.55 8.37 8.44 1iicA1 LEU 350 HA 0.17 -0.00 0.50 -0.75 4.35 4.27 1iicA1 LEU 350 HB2 -0.60 -0.01 0.08 -0.04 1.64 1.07 1iicA1 LEU 350 HB3 -0.11 -0.04 0.23 -0.04 1.64 1.67 1iicA1 LEU 350 HG 0.24 0.11 -0.16 -0.04 1.64 1.79 1iicA1 LEU 350 HD13 0.21 0.00 0.01 -0.04 0.93 1.11 1iicA1 LEU 350 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.79 1iicA1 TYR 351 H 0.47 0.59 0.36 -0.55 8.29 9.16 1iicA1 TYR 351 HA 0.20 0.15 0.80 -0.75 4.56 4.96 1iicA1 TYR 351 HB2 0.49 0.04 -0.12 -0.04 3.06 3.43 1iicA1 TYR 351 HB3 0.45 -0.05 -0.08 -0.04 2.98 3.26 1iicA1 TYR 351 HD2 0.50 0.03 -0.09 -0.04 7.15 7.55 1iicA1 TYR 351 HE2 0.31 0.10 -0.12 -0.04 6.85 7.10 1iicA1 TYR 352 H 0.24 0.09 0.09 -0.55 8.29 8.16 1iicA1 TYR 352 HA 0.07 0.20 0.80 -0.75 4.56 4.88 1iicA1 TYR 352 HB2 0.09 -0.03 0.05 -0.04 3.06 3.12 1iicA1 TYR 352 HB3 0.13 0.03 -0.01 -0.04 2.98 3.08 1iicA1 TYR 352 HD2 -0.10 0.02 0.03 -0.04 7.15 7.06 1iicA1 TYR 352 HE2 0.21 0.18 0.07 -0.04 6.85 7.27 1iicA1 TYR 353 H 0.22 0.32 0.25 -0.55 8.29 8.52 1iicA1 TYR 353 HA -0.25 0.09 0.43 -0.75 4.56 4.08 1iicA1 TYR 353 HB2 0.06 0.11 0.32 -0.04 3.06 3.51 1iicA1 TYR 353 HB3 0.09 -0.02 -0.04 -0.04 2.98 2.98 1iicA1 TYR 353 HD2 0.01 0.05 -0.33 -0.04 7.15 6.84 1iicA1 TYR 353 HE2 0.25 0.01 -0.09 -0.04 6.85 6.99 1iicA1 ALA 354 H 0.31 0.77 0.41 -0.55 8.40 9.35 1iicA1 ALA 354 HA -0.58 0.06 0.53 -0.75 4.34 3.60 1iicA1 ALA 354 HB3 0.41 0.05 -0.12 -0.04 1.41 1.71 1iicA1 THR 355 H -0.33 0.36 0.25 -0.55 8.28 8.01 1iicA1 THR 355 HA -0.07 0.33 0.80 -0.75 4.39 4.69 1iicA1 THR 355 HB -0.04 0.08 -0.06 -0.04 4.32 4.25 1iicA1 THR 355 HG23 -0.09 -0.01 -0.05 -0.04 1.22 1.02 1iicA1 ASP 356 H -0.24 0.47 0.29 -0.55 8.40 8.37 1iicA1 ASP 356 HA -1.90 0.22 0.88 -0.75 4.63 3.07 1iicA1 ASP 356 HB2 -0.47 -0.02 0.19 -0.04 2.71 2.37 1iicA1 ASP 356 HB3 -0.57 0.07 0.10 -0.04 2.70 2.26 1iicA1 ALA 357 H -0.13 0.09 -0.20 -0.55 8.40 7.61 1iicA1 ALA 357 HA 0.00 0.06 0.29 -0.75 4.34 3.95 1iicA1 ALA 357 HB3 0.02 0.03 -0.02 -0.04 1.41 1.40 1iicA1 ASP 358 H 0.11 0.11 -0.44 -0.55 8.40 7.63 1iicA1 ASP 358 HA 0.38 0.21 1.07 -0.75 4.63 5.54 1iicA1 ASP 358 HB2 0.12 -0.07 0.17 -0.04 2.71 2.89 1iicA1 ASP 358 HB3 0.09 0.03 -0.05 -0.04 2.70 2.73 1iicA1 PHE 359 H 0.26 0.54 -0.08 -0.55 8.34 8.50 1iicA1 PHE 359 HA 0.05 0.15 0.37 -0.75 4.62 4.44 1iicA1 PHE 359 HB2 0.04 0.09 0.13 -0.04 3.15 3.37 1iicA1 PHE 359 HB3 0.02 0.00 0.10 -0.04 3.06 3.14 1iicA1 PHE 359 HD2 0.05 -0.06 -0.04 -0.04 7.28 7.19 1iicA1 PHE 359 HE2 0.10 0.00 0.02 -0.04 7.38 7.46 1iicA1 PHE 359 HZ 0.11 0.02 -0.01 -0.04 7.32 7.40 1iicA1 GLN 360 H 0.20 -0.01 -0.75 -0.55 8.47 7.36 1iicA1 GLN 360 HA -0.05 0.12 0.55 -0.75 4.36 4.22 1iicA1 GLN 360 HB2 -0.07 -0.00 -0.02 -0.04 2.15 2.01 1iicA1 GLN 360 HB3 -0.49 -0.00 -0.05 -0.04 2.02 1.43 1iicA1 GLN 360 HG2 -0.40 -0.02 -0.03 -0.04 2.40 1.91 1iicA1 GLN 360 HG3 -0.15 -0.00 0.02 -0.04 2.39 2.21 1iicA1 GLN 360 HE21 -0.16 -0.01 -0.03 -0.04 6.97 6.73 1iicA1 GLN 360 HE22 -0.30 -0.02 -0.04 -0.04 7.69 7.30 1iicA1 PHE 361 H 0.33 0.38 -0.13 -0.55 8.34 8.37 1iicA1 PHE 361 HA 0.02 0.08 0.76 -0.75 4.62 4.72 1iicA1 PHE 361 HB2 0.01 0.14 -0.01 -0.04 3.15 3.25 1iicA1 PHE 361 HB3 0.01 -0.12 0.06 -0.04 3.06 2.97 1iicA1 PHE 361 HD2 0.03 0.03 0.04 -0.04 7.28 7.34 1iicA1 PHE 361 HE2 0.02 0.06 -0.02 -0.04 7.38 7.40 1iicA1 PHE 361 HZ 0.02 0.03 -0.08 -0.04 7.32 7.25 1iicA1 LYS 362 H 0.10 0.05 0.14 -0.55 8.42 8.15 1iicA1 LYS 362 HA 0.01 0.21 0.52 -0.75 4.32 4.31 1iicA1 ASP 363 H 0.09 0.00 0.03 -0.55 8.40 7.97 1iicA1 ASP 363 HA 0.01 0.22 0.80 -0.75 4.63 4.91 1iicA1 ARG 364 H -0.09 0.29 0.15 -0.55 8.46 8.26 1iicA1 ARG 364 HA -0.16 0.08 0.29 -0.75 4.34 3.80 1iicA1 ARG 364 HB2 -0.28 0.09 0.11 -0.04 1.90 1.77 1iicA1 ARG 364 HB3 -0.46 -0.03 0.11 -0.04 1.80 1.38 1iicA1 ARG 364 HG2 -1.05 0.01 -0.35 -0.04 1.67 0.24 1iicA1 ARG 364 HG3 -0.39 -0.03 -0.02 -0.04 1.67 1.18 1iicA1 ARG 364 HD2 -0.42 0.03 -0.02 -0.04 3.22 2.76 1iicA1 ARG 364 HD3 -0.73 0.01 -0.05 -0.04 3.22 2.40 1iicA1 PHE 365 H -0.02 0.03 -0.31 -0.55 8.34 7.49 1iicA1 PHE 365 HA -0.03 0.25 0.64 -0.75 4.62 4.73 1iicA1 PHE 365 HB2 -0.01 -0.06 0.00 -0.04 3.15 3.04 1iicA1 PHE 365 HB3 -0.02 0.02 0.12 -0.04 3.06 3.14 1iicA1 PHE 365 HD2 -0.02 0.04 0.01 -0.04 7.28 7.27 1iicA1 PHE 365 HE2 -0.01 0.07 -0.06 -0.04 7.38 7.34 1iicA1 PHE 365 HZ -0.00 0.08 -0.06 -0.04 7.32 7.30 1iicA1 ASP 366 H -0.00 0.53 -0.39 -0.55 8.40 7.99 1iicA1 ASP 366 HA 0.04 0.09 0.48 -0.75 4.63 4.49 1iicA1 ASP 366 HB2 0.05 -0.01 0.20 -0.04 2.71 2.92 1iicA1 ASP 366 HB3 -0.06 0.02 0.21 -0.04 2.70 2.84 1iicA1 PRO 367 HA -0.03 0.13 0.43 -0.51 4.44 4.46 1iicA1 PRO 367 HB2 -0.01 0.02 0.03 -0.04 2.28 2.27 1iicA1 PRO 367 HB3 0.00 0.08 0.15 -0.04 2.02 2.21 1iicA1 PRO 367 HG2 0.00 -0.04 0.11 -0.04 2.03 2.06 1iicA1 PRO 367 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 1iicA1 PRO 367 HD2 0.02 0.02 0.30 -0.04 3.68 3.98 1iicA1 PRO 367 HD3 0.03 0.27 0.27 -0.04 3.65 4.18 1iicA1 LYS 368 H -0.11 0.06 -0.40 -0.55 8.42 7.41 1iicA1 LYS 368 HA -0.14 0.13 0.58 -0.75 4.32 4.13 1iicA1 LYS 368 HB2 -0.10 -0.04 0.06 -0.04 1.87 1.74 1iicA1 LYS 368 HB3 -0.09 0.04 -0.05 -0.04 1.79 1.65 1iicA1 LYS 368 HG2 0.03 0.04 0.00 -0.04 1.46 1.49 1iicA1 LYS 368 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.42 1iicA1 LYS 368 HD2 0.23 -0.00 0.00 -0.04 1.69 1.88 1iicA1 LYS 368 HD3 0.26 0.02 -0.01 -0.04 1.68 1.91 1iicA1 LYS 368 HE2 0.07 -0.00 -0.00 -0.04 2.99 3.02 1iicA1 LYS 368 HE3 0.09 0.02 -0.00 -0.04 2.99 3.05 1iicA1 ALA 369 H -0.56 0.13 -0.10 -0.55 8.40 7.33 1iicA1 ALA 369 HA -1.21 0.02 0.46 -0.75 4.34 2.86 1iicA1 ALA 369 HB3 -0.25 0.05 0.08 -0.04 1.41 1.25 1iicA1 THR 370 H -0.19 0.52 -0.21 -0.55 8.28 7.85 1iicA1 THR 370 HA -0.07 0.05 0.37 -0.75 4.39 3.98 1iicA1 THR 370 HB -0.05 0.03 0.06 -0.04 4.32 4.32 1iicA1 THR 370 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 1iicA1 LYS 371 H -0.12 0.41 -0.23 -0.55 8.42 7.93 1iicA1 LYS 371 HA -0.03 0.03 0.39 -0.75 4.32 3.96 1iicA1 LYS 371 HB2 -0.04 0.09 0.17 -0.04 1.87 2.05 1iicA1 LYS 371 HB3 -0.06 0.05 0.16 -0.04 1.79 1.89 1iicA1 LYS 371 HG2 -0.01 -0.03 -0.13 -0.04 1.46 1.25 1iicA1 LYS 371 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 1iicA1 LYS 371 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 1iicA1 LYS 371 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.62 1iicA1 LYS 371 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1iicA1 LYS 371 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1iicA1 ALA 372 H -0.13 0.55 -0.14 -0.55 8.40 8.13 1iicA1 ALA 372 HA 0.02 -0.00 0.45 -0.75 4.34 4.05 1iicA1 ALA 372 HB3 0.05 0.03 0.12 -0.04 1.41 1.56 1iicA1 LEU 373 H -0.04 0.64 -0.18 -0.55 8.37 8.24 1iicA1 LEU 373 HA 0.04 -0.10 0.37 -0.75 4.35 3.91 1iicA1 LEU 373 HB2 0.02 0.20 0.09 -0.04 1.64 1.91 1iicA1 LEU 373 HB3 0.04 0.11 0.06 -0.04 1.64 1.81 1iicA1 LEU 373 HG 0.16 -0.03 -0.03 -0.04 1.64 1.70 1iicA1 LEU 373 HD13 0.17 0.02 -0.06 -0.04 0.93 1.01 1iicA1 LEU 373 HD23 0.14 -0.05 -0.00 -0.04 0.89 0.94 1iicA1 LYS 374 H 0.01 0.74 -0.05 -0.55 8.42 8.56 1iicA1 LYS 374 HA 0.07 -0.03 0.36 -0.75 4.32 3.96 1iicA1 LYS 374 HB2 0.02 0.04 0.12 -0.04 1.87 2.01 1iicA1 LYS 374 HB3 0.01 0.06 0.15 -0.04 1.79 1.97 1iicA1 LYS 374 HG2 0.03 -0.07 -0.26 -0.04 1.46 1.12 1iicA1 LYS 374 HG3 0.05 0.12 0.05 -0.04 1.46 1.64 1iicA1 LYS 374 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 1iicA1 LYS 374 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 1iicA1 LYS 374 HE2 0.03 -0.07 0.03 -0.04 2.99 2.94 1iicA1 LYS 374 HE3 0.02 0.26 0.14 -0.04 2.99 3.37 1iicA1 THR 375 H 0.01 0.54 -0.17 -0.55 8.28 8.11 1iicA1 THR 375 HA -0.00 0.05 0.42 -0.75 4.39 4.10 1iicA1 THR 375 HB 0.01 0.11 0.13 -0.04 4.32 4.52 1iicA1 THR 375 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.09 1iicA1 ARG 376 H 0.01 0.41 -0.24 -0.55 8.46 8.09 1iicA1 ARG 376 HA -0.01 0.04 0.50 -0.75 4.34 4.12 1iicA1 ARG 376 HB2 0.01 0.11 0.14 -0.04 1.90 2.11 1iicA1 ARG 376 HB3 -0.00 0.07 0.15 -0.04 1.80 1.97 1iicA1 ARG 376 HG2 -0.01 -0.09 0.03 -0.04 1.67 1.56 1iicA1 ARG 376 HG3 -0.02 -0.03 -0.09 -0.04 1.67 1.49 1iicA1 ARG 376 HD2 -0.00 -0.04 0.11 -0.04 3.22 3.25 1iicA1 ARG 376 HD3 0.00 0.05 0.03 -0.04 3.22 3.26 1iicA1 LEU 377 H 0.00 0.72 -0.01 -0.55 8.37 8.54 1iicA1 LEU 377 HA -0.18 -0.05 0.39 -0.75 4.35 3.76 1iicA1 LEU 377 HB2 0.12 0.12 0.05 -0.04 1.64 1.89 1iicA1 LEU 377 HB3 0.03 -0.04 -0.07 -0.04 1.64 1.52 1iicA1 LEU 377 HG 0.06 0.21 0.04 -0.04 1.64 1.91 1iicA1 LEU 377 HD13 0.26 -0.01 -0.11 -0.04 0.93 1.03 1iicA1 LEU 377 HD23 -0.19 -0.03 -0.08 -0.04 0.89 0.55 1iicA1 CYS 378 H 0.00 0.66 -0.19 -0.55 8.50 8.41 1iicA1 CYS 378 HA -0.03 0.01 0.35 -0.75 4.58 4.16 1iicA1 CYS 378 HB2 -0.01 0.10 0.11 -0.04 2.97 3.12 1iicA1 CYS 378 HB3 -0.04 -0.02 -0.03 -0.04 2.97 2.84 1iicA1 GLU 379 H -0.05 0.31 -0.51 -0.55 8.60 7.80 1iicA1 GLU 379 HA -0.03 0.06 0.46 -0.75 4.29 4.03 1iicA1 GLU 379 HB2 -0.02 0.13 0.24 -0.04 2.09 2.39 1iicA1 GLU 379 HB3 -0.00 -0.13 -0.01 -0.04 1.99 1.81 1iicA1 GLU 379 HG2 -0.03 -0.06 0.02 -0.04 2.34 2.22 1iicA1 GLU 379 HG3 -0.03 0.37 0.14 -0.04 2.34 2.78 1iicA1 LEU 380 H -0.09 0.74 0.11 -0.55 8.37 8.58 1iicA1 LEU 380 HA -0.06 -0.03 0.41 -0.75 4.35 3.91 1iicA1 LEU 380 HB2 -0.21 0.06 0.12 -0.04 1.64 1.56 1iicA1 LEU 380 HB3 -0.13 -0.03 -0.07 -0.04 1.64 1.36 1iicA1 LEU 380 HG -0.01 0.16 0.03 -0.04 1.64 1.78 1iicA1 LEU 380 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.87 1iicA1 LEU 380 HD23 0.17 -0.03 -0.08 -0.04 0.89 0.92 1iicA1 ILE 381 H -0.37 0.81 -0.09 -0.55 8.25 8.05 1iicA1 ILE 381 HA -0.53 0.00 0.42 -0.75 4.18 3.31 1iicA1 ILE 381 HB -0.68 0.13 -0.02 -0.04 1.89 1.28 1iicA1 ILE 381 HG12 -0.81 0.09 0.05 -0.04 1.49 0.78 1iicA1 ILE 381 HG13 -1.96 -0.03 -0.07 -0.04 1.21 -0.88 1iicA1 ILE 381 HG23 -0.38 -0.00 -0.08 -0.04 0.93 0.42 1iicA1 ILE 381 HD13 -0.60 -0.02 -0.13 -0.04 0.88 0.09 1iicA1 TYR 382 H -0.05 0.35 -0.49 -0.55 8.29 7.55 1iicA1 TYR 382 HA -0.11 0.11 0.47 -0.75 4.56 4.28 1iicA1 TYR 382 HB2 -0.08 0.27 0.20 -0.04 3.06 3.40 1iicA1 TYR 382 HB3 -0.10 0.03 0.17 -0.04 2.98 3.04 1iicA1 TYR 382 HD2 -0.06 -0.02 -0.01 -0.04 7.15 7.02 1iicA1 TYR 382 HE2 -0.05 0.03 0.01 -0.04 6.85 6.79 1iicA1 ASP 383 H -0.10 0.43 -0.16 -0.55 8.40 8.02 1iicA1 ASP 383 HA -0.19 0.05 0.49 -0.75 4.63 4.23 1iicA1 ASP 383 HB2 -0.08 0.22 0.18 -0.04 2.71 2.99 1iicA1 ASP 383 HB3 -0.01 -0.04 0.01 -0.04 2.70 2.63 1iicA1 ALA 384 H -0.45 0.36 -0.31 -0.55 8.40 7.45 1iicA1 ALA 384 HA -0.22 0.00 0.33 -0.75 4.34 3.70 1iicA1 ALA 384 HB3 -0.45 0.06 0.01 -0.04 1.41 0.99 1iicA1 CYS 385 H -0.34 0.48 -0.32 -0.55 8.50 7.77 1iicA1 CYS 385 HA -1.00 -0.02 0.34 -0.75 4.58 3.15 1iicA1 CYS 385 HB2 -0.37 0.17 0.10 -0.04 2.97 2.83 1iicA1 CYS 385 HB3 -0.38 0.02 -0.04 -0.04 2.97 2.53 1iicA1 ILE 386 H -0.40 0.29 -0.40 -0.55 8.25 7.19 1iicA1 ILE 386 HA -0.31 0.12 0.41 -0.75 4.18 3.65 1iicA1 ILE 386 HB -0.25 -0.00 0.09 -0.04 1.89 1.69 1iicA1 ILE 386 HG12 -0.33 0.19 -0.07 -0.04 1.49 1.23 1iicA1 ILE 386 HG13 -0.57 0.12 0.03 -0.04 1.21 0.74 1iicA1 ILE 386 HG23 -0.15 -0.01 -0.49 -0.04 0.93 0.24 1iicA1 ILE 386 HD13 -0.32 -0.02 -0.17 -0.04 0.88 0.34 1iicA1 LEU 387 H -0.28 0.64 -0.15 -0.55 8.37 8.03 1iicA1 LEU 387 HA -0.11 0.03 0.40 -0.75 4.35 3.92 1iicA1 LEU 387 HB2 -0.11 0.08 0.07 -0.04 1.64 1.65 1iicA1 LEU 387 HB3 -0.02 -0.05 -0.08 -0.04 1.64 1.46 1iicA1 LEU 387 HG -0.15 0.03 -0.03 -0.04 1.64 1.46 1iicA1 LEU 387 HD13 -0.48 -0.03 -0.18 -0.04 0.93 0.20 1iicA1 LEU 387 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.70 1iicA1 ALA 388 H -0.65 0.61 -0.23 -0.55 8.40 7.57 1iicA1 ALA 388 HA -0.61 0.03 0.34 -0.75 4.34 3.35 1iicA1 ALA 388 HB3 -1.34 0.00 -0.03 -0.04 1.41 0.01 1iicA1 LYS 389 H -0.42 0.63 -0.23 -0.55 8.42 7.84 1iicA1 LYS 389 HA -0.25 0.17 0.43 -0.75 4.32 3.92 1iicA1 LYS 389 HB2 -0.27 0.04 0.09 -0.04 1.87 1.69 1iicA1 LYS 389 HB3 -0.23 0.09 0.14 -0.04 1.79 1.75 1iicA1 LYS 389 HG2 -0.13 -0.07 -0.26 -0.04 1.46 0.96 1iicA1 LYS 389 HG3 -0.15 -0.02 -0.01 -0.04 1.46 1.24 1iicA1 LYS 389 HD2 -0.14 0.12 0.07 -0.04 1.69 1.69 1iicA1 LYS 389 HD3 -0.14 0.03 -0.01 -0.04 1.68 1.51 1iicA1 LYS 389 HE2 -0.07 -0.04 0.06 -0.04 2.99 2.90 1iicA1 LYS 389 HE3 -0.08 -0.08 -0.02 -0.04 2.99 2.77 1iicA1 ASN 390 H -0.18 0.60 -0.18 -0.55 8.53 8.23 1iicA1 ASN 390 HA -0.08 0.01 0.43 -0.75 4.76 4.37 1iicA1 ASN 390 HB2 -0.06 0.06 0.09 -0.04 2.88 2.93 1iicA1 ASN 390 HB3 -0.03 -0.12 0.09 -0.04 2.79 2.69 1iicA1 ASN 390 HD21 -0.08 0.43 0.09 -0.04 7.03 7.44 1iicA1 ASN 390 HD22 -0.05 -0.19 -0.01 -0.04 7.74 7.45 1iicA1 ALA 391 H -0.13 0.27 -0.76 -0.55 8.40 7.23 1iicA1 ALA 391 HA 0.04 0.03 0.62 -0.75 4.34 4.28 1iicA1 ALA 391 HB3 -0.03 0.00 0.06 -0.04 1.41 1.40 1iicA1 ASN 392 H -0.09 0.46 -0.66 -0.55 8.53 7.69 1iicA1 ASN 392 HA -0.09 0.10 0.26 -0.75 4.76 4.28 1iicA1 ASN 392 HB2 -0.03 0.23 0.09 -0.04 2.88 3.13 1iicA1 ASN 392 HB3 -0.05 -0.13 0.15 -0.04 2.79 2.73 1iicA1 ASN 392 HD21 -0.00 -0.06 -0.10 -0.04 7.03 6.82 1iicA1 ASN 392 HD22 0.01 0.02 -0.22 -0.04 7.74 7.51 1iicA1 MET 393 H -0.20 0.60 -0.02 -0.55 8.47 8.31 1iicA1 MET 393 HA -0.17 -0.07 0.41 -0.75 4.52 3.94 1iicA1 MET 393 HB2 -0.34 -0.01 -0.35 -0.04 2.15 1.41 1iicA1 MET 393 HB3 -0.23 -0.06 -0.16 -0.04 2.03 1.55 1iicA1 MET 393 HG2 -0.28 0.19 -0.13 -0.04 2.63 2.37 1iicA1 MET 393 HG3 -0.40 -0.11 -0.11 -0.04 2.56 1.90 1iicA1 MET 393 HE3 -0.08 0.03 -0.33 -0.04 2.10 1.68 1iicA1 ASP 394 H -0.20 0.59 0.20 -0.55 8.40 8.44 1iicA1 ASP 394 HA -0.17 0.15 0.76 -0.75 4.63 4.61 1iicA1 ASP 394 HB2 -0.26 0.19 0.18 -0.04 2.71 2.77 1iicA1 ASP 394 HB3 -0.24 -0.07 0.08 -0.04 2.70 2.43 1iicA1 VAL 395 H -0.20 0.36 0.20 -0.55 8.24 8.05 1iicA1 VAL 395 HA -0.12 0.10 0.71 -0.75 4.13 4.06 1iicA1 VAL 395 HB -0.16 0.00 -0.16 -0.04 2.12 1.76 1iicA1 VAL 395 HG13 -0.25 0.02 -0.08 -0.04 0.97 0.62 1iicA1 VAL 395 HG23 -0.06 0.02 -0.25 -0.04 0.95 0.62 1iicA1 PHE 396 H -0.03 0.66 0.25 -0.55 8.34 8.66 1iicA1 PHE 396 HA -0.23 0.21 0.96 -0.75 4.62 4.80 1iicA1 PHE 396 HB2 -0.28 0.03 -0.08 -0.04 3.15 2.78 1iicA1 PHE 396 HB3 -0.31 -0.03 0.12 -0.04 3.06 2.79 1iicA1 PHE 396 HD2 -0.15 0.04 -0.08 -0.04 7.28 7.06 1iicA1 PHE 396 HE2 -0.22 -0.03 -0.23 -0.04 7.38 6.86 1iicA1 PHE 396 HZ -0.12 -0.03 -0.19 -0.04 7.32 6.94 1iicA1 ASN 397 H -0.31 0.80 0.44 -0.55 8.53 8.91 1iicA1 ASN 397 HA -0.06 0.31 1.12 -0.75 4.76 5.38 1iicA1 ASN 397 HB2 -0.74 0.02 0.17 -0.04 2.88 2.29 1iicA1 ASN 397 HB3 -0.16 -0.03 0.01 -0.04 2.79 2.56 1iicA1 ASN 397 HD21 -0.34 -0.01 -0.11 -0.04 7.03 6.53 1iicA1 ASN 397 HD22 -1.09 -0.00 -0.10 -0.04 7.74 6.51 1iicA1 ALA 398 H -0.03 0.59 0.36 -0.55 8.40 8.76 1iicA1 ALA 398 HA -0.04 0.10 0.72 -0.75 4.34 4.37 1iicA1 ALA 398 HB3 -0.26 0.02 -0.08 -0.04 1.41 1.05 1iicA1 LEU 399 H -0.00 0.15 0.16 -0.55 8.37 8.13 1iicA1 LEU 399 HA -0.10 0.36 0.85 -0.75 4.35 4.70 1iicA1 LEU 399 HB2 0.01 0.00 0.08 -0.04 1.64 1.69 1iicA1 LEU 399 HB3 -0.05 -0.07 0.09 -0.04 1.64 1.57 1iicA1 LEU 399 HG 0.03 -0.03 -0.13 -0.04 1.64 1.47 1iicA1 LEU 399 HD13 0.14 0.01 -0.05 -0.04 0.93 0.99 1iicA1 LEU 399 HD23 -0.57 0.02 -0.29 -0.04 0.89 0.01 1iicA1 THR 400 H -0.09 0.22 0.21 -0.55 8.28 8.08 1iicA1 THR 400 HA -0.14 0.08 0.63 -0.75 4.39 4.20 1iicA1 THR 400 HB -0.06 0.02 0.27 -0.04 4.32 4.50 1iicA1 THR 400 HG23 -0.07 0.05 -0.02 -0.04 1.22 1.14 1iicA1 SER 401 H -0.07 -0.04 -0.60 -0.55 8.46 7.20 1iicA1 SER 401 HA -0.15 0.11 0.50 -0.75 4.49 4.21 1iicA1 SER 401 HB2 -0.22 0.16 0.09 -0.04 3.95 3.94 1iicA1 SER 401 HB3 -0.14 -0.05 0.03 -0.04 3.93 3.73 1iicA1 GLN 402 H -0.35 0.59 0.19 -0.55 8.47 8.36 1iicA1 GLN 402 HA -0.86 0.12 0.27 -0.75 4.36 3.14 1iicA1 GLN 402 HB2 0.01 0.06 -0.16 -0.04 2.15 2.03 1iicA1 GLN 402 HB3 0.03 -0.16 0.19 -0.04 2.02 2.04 1iicA1 GLN 402 HG2 -0.47 0.03 0.07 -0.04 2.40 1.98 1iicA1 GLN 402 HG3 -0.45 0.14 0.02 -0.04 2.39 2.05 1iicA1 GLN 402 HE21 -0.17 0.35 0.03 -0.04 6.97 7.13 1iicA1 GLN 402 HE22 -0.20 -0.06 0.05 -0.04 7.69 7.43 1iicA1 ASP 403 H 0.46 0.15 0.12 -0.55 8.40 8.58 1iicA1 ASP 403 HA 0.18 0.17 0.77 -0.75 4.63 5.00 1iicA1 ASP 403 HB2 0.60 -0.00 0.07 -0.04 2.71 3.33 1iicA1 ASP 403 HB3 0.26 -0.04 0.14 -0.04 2.70 3.01 1iicA1 ASN 404 H 0.03 0.53 -0.30 -0.55 8.53 8.24 1iicA1 ASN 404 HA -1.01 -0.02 0.29 -0.75 4.76 3.27 1iicA1 ASN 404 HB2 -0.20 0.16 0.00 -0.04 2.88 2.80 1iicA1 ASN 404 HB3 -0.52 -0.03 0.00 -0.04 2.79 2.20 1iicA1 ASN 404 HD21 0.16 -0.03 -0.06 -0.04 7.03 7.06 1iicA1 ASN 404 HD22 -0.05 0.41 0.07 -0.04 7.74 8.13 1iicA1 THR 405 H -0.18 0.26 -0.29 -0.55 8.28 7.52 1iicA1 THR 405 HA -0.25 0.01 0.34 -0.75 4.39 3.73 1iicA1 THR 405 HB -0.07 -0.10 -0.19 -0.04 4.32 3.92 1iicA1 THR 405 HG23 -0.08 0.04 0.05 -0.04 1.22 1.19 1iicA1 LEU 406 H -0.18 0.46 -0.46 -0.55 8.37 7.64 1iicA1 LEU 406 HA -0.02 0.09 0.52 -0.75 4.35 4.18 1iicA1 LEU 406 HB2 0.07 0.08 0.04 -0.04 1.64 1.79 1iicA1 LEU 406 HB3 0.05 -0.07 0.05 -0.04 1.64 1.63 1iicA1 LEU 406 HG 0.03 -0.00 -0.00 -0.04 1.64 1.62 1iicA1 LEU 406 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 1iicA1 LEU 406 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 1iicA1 PHE 407 H -0.55 0.40 -0.14 -0.55 8.34 7.50 1iicA1 PHE 407 HA -0.01 0.21 0.96 -0.75 4.62 5.02 1iicA1 PHE 407 HB2 -0.02 0.01 -0.08 -0.04 3.15 3.02 1iicA1 PHE 407 HB3 -0.05 -0.05 -0.24 -0.04 3.06 2.68 1iicA1 PHE 407 HD2 -0.17 -0.03 -0.33 -0.04 7.28 6.70 1iicA1 PHE 407 HE2 -0.48 -0.02 -0.14 -0.04 7.38 6.70 1iicA1 PHE 407 HZ -0.14 0.01 -0.06 -0.04 7.32 7.09 1iicA1 LEU 408 H -0.59 0.51 0.11 -0.55 8.37 7.85 1iicA1 LEU 408 HA -0.07 0.05 0.24 -0.75 4.35 3.81 1iicA1 LEU 408 HB2 -0.29 -0.03 0.03 -0.04 1.64 1.32 1iicA1 LEU 408 HB3 -0.08 0.05 -0.07 -0.04 1.64 1.50 1iicA1 LEU 408 HG -0.17 0.05 -0.17 -0.04 1.64 1.31 1iicA1 LEU 408 HD13 -0.81 0.01 -0.12 -0.04 0.93 -0.03 1iicA1 LEU 408 HD23 -0.27 0.00 -0.34 -0.04 0.89 0.24 1iicA1 ASP 409 H -0.00 0.12 -0.15 -0.55 8.40 7.83 1iicA1 ASP 409 HA 0.09 0.17 0.41 -0.75 4.63 4.54 1iicA1 ASP 409 HB2 0.02 -0.01 0.04 -0.04 2.71 2.72 1iicA1 ASP 409 HB3 0.03 0.02 -0.02 -0.04 2.70 2.69 1iicA1 ASP 410 H 0.07 0.10 -0.22 -0.55 8.40 7.81 1iicA1 ASP 410 HA 0.04 0.05 0.41 -0.75 4.63 4.38 1iicA1 ASP 410 HB2 0.08 0.08 0.08 -0.04 2.71 2.91 1iicA1 ASP 410 HB3 0.03 -0.00 0.05 -0.04 2.70 2.73 1iicA1 LEU 411 H 0.23 0.47 -0.36 -0.55 8.37 8.16 1iicA1 LEU 411 HA 0.15 0.15 0.68 -0.75 4.35 4.57 1iicA1 LEU 411 HB2 0.58 0.04 -0.08 -0.04 1.64 2.15 1iicA1 LEU 411 HB3 0.35 -0.02 0.05 -0.04 1.64 1.98 1iicA1 LEU 411 HG 0.20 -0.02 -0.08 -0.04 1.64 1.70 1iicA1 LEU 411 HD13 0.06 -0.02 -0.17 -0.04 0.93 0.77 1iicA1 LEU 411 HD23 0.13 0.04 -0.07 -0.04 0.89 0.95 1iicA1 LYS 412 H 0.13 0.34 -0.56 -0.55 8.42 7.78 1iicA1 LYS 412 HA 0.07 0.04 0.24 -0.75 4.32 3.91 1iicA1 LYS 412 HB2 -0.03 0.21 0.01 -0.04 1.87 2.02 1iicA1 LYS 412 HB3 -0.01 -0.09 0.17 -0.04 1.79 1.81 1iicA1 LYS 412 HG2 0.02 -0.05 -0.04 -0.04 1.46 1.35 1iicA1 LYS 412 HG3 0.04 0.01 -0.38 -0.04 1.46 1.09 1iicA1 LYS 412 HD2 0.01 0.07 -0.04 -0.04 1.69 1.68 1iicA1 LYS 412 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 1iicA1 LYS 412 HE2 -0.00 -0.12 0.02 -0.04 2.99 2.84 1iicA1 LYS 412 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1iicA1 PHE 413 H 0.40 0.55 -0.12 -0.55 8.34 8.62 1iicA1 PHE 413 HA 0.03 0.07 0.28 -0.75 4.62 4.25 1iicA1 PHE 413 HB2 0.02 -0.05 0.01 -0.04 3.15 3.09 1iicA1 PHE 413 HB3 -0.03 -0.07 -0.21 -0.04 3.06 2.71 1iicA1 PHE 413 HD2 0.04 0.07 -0.23 -0.04 7.28 7.12 1iicA1 PHE 413 HE2 -0.09 -0.02 -0.26 -0.04 7.38 6.97 1iicA1 PHE 413 HZ 0.20 -0.03 -0.14 -0.04 7.32 7.31 1iicA1 GLY 414 H 0.05 0.62 0.22 -0.55 8.43 8.78 1iicA1 GLY 414 HA2 0.06 0.06 0.45 -0.51 4.01 4.07 1iicA1 GLY 414 HA3 0.06 0.04 0.33 -0.51 4.01 3.93 1iicA1 PRO 415 HA -0.01 0.05 0.50 -0.51 4.44 4.47 1iicA1 PRO 415 HB2 0.03 -0.02 0.12 -0.04 2.28 2.37 1iicA1 PRO 415 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 1iicA1 PRO 415 HG2 0.03 -0.01 0.10 -0.04 2.03 2.10 1iicA1 PRO 415 HG3 0.03 0.02 0.11 -0.04 2.03 2.14 1iicA1 PRO 415 HD2 0.04 0.07 0.20 -0.04 3.68 3.94 1iicA1 PRO 415 HD3 0.04 0.14 0.24 -0.04 3.65 4.03 1iicA1 GLY 416 H -0.06 0.55 0.44 -0.55 8.43 8.81 1iicA1 GLY 416 HA2 0.17 0.10 0.64 -0.51 4.01 4.42 1iicA1 GLY 416 HA3 0.08 -0.05 0.23 -0.51 4.01 3.75 1iicA1 ASP 417 H 0.07 0.10 0.14 -0.55 8.40 8.16 1iicA1 ASP 417 HA 0.01 0.21 0.68 -0.75 4.63 4.78 1iicA1 ASP 417 HB2 0.03 -0.02 0.09 -0.04 2.71 2.77 1iicA1 ASP 417 HB3 0.06 -0.01 0.08 -0.04 2.70 2.79 1iicA1 GLY 418 H 0.05 -0.01 -0.08 -0.55 8.43 7.85 1iicA1 GLY 418 HA2 0.17 0.20 0.84 -0.51 4.01 4.71 1iicA1 GLY 418 HA3 0.19 -0.01 0.30 -0.51 4.01 3.98 1iicA1 PHE 419 H 0.37 0.25 0.28 -0.55 8.34 8.69 1iicA1 PHE 419 HA 0.05 0.18 0.97 -0.75 4.62 5.06 1iicA1 PHE 419 HB2 0.09 -0.00 0.06 -0.04 3.15 3.26 1iicA1 PHE 419 HB3 0.05 0.00 0.03 -0.04 3.06 3.09 1iicA1 PHE 419 HD2 0.06 -0.02 -0.18 -0.04 7.28 7.09 1iicA1 PHE 419 HE2 0.04 0.01 -0.07 -0.04 7.38 7.32 1iicA1 PHE 419 HZ 0.04 0.02 -0.04 -0.04 7.32 7.30 1iicA1 LEU 420 H 0.07 0.78 0.34 -0.55 8.37 9.01 1iicA1 LEU 420 HA 0.08 0.18 0.92 -0.75 4.35 4.77 1iicA1 LEU 420 HB2 -0.33 -0.00 -0.19 -0.04 1.64 1.08 1iicA1 LEU 420 HB3 -0.15 -0.06 0.03 -0.04 1.64 1.42 1iicA1 LEU 420 HG -0.58 0.04 -0.32 -0.04 1.64 0.74 1iicA1 LEU 420 HD13 0.03 -0.00 -0.17 -0.04 0.93 0.75 1iicA1 LEU 420 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.59 1iicA1 ASN 421 H 0.00 0.64 0.26 -0.55 8.53 8.89 1iicA1 ASN 421 HA -0.05 0.21 1.10 -0.75 4.76 5.28 1iicA1 ASN 421 HB2 -0.02 0.11 0.16 -0.04 2.88 3.09 1iicA1 ASN 421 HB3 -0.50 -0.00 0.09 -0.04 2.79 2.34 1iicA1 ASN 421 HD21 0.12 -0.03 -0.21 -0.04 7.03 6.87 1iicA1 ASN 421 HD22 0.16 0.22 -0.33 -0.04 7.74 7.74 1iicA1 PHE 422 H -0.01 0.79 0.42 -0.55 8.34 8.99 1iicA1 PHE 422 HA -0.23 0.15 0.95 -0.75 4.62 4.73 1iicA1 PHE 422 HB2 -0.18 -0.05 0.11 -0.04 3.15 2.98 1iicA1 PHE 422 HB3 -0.14 0.03 -0.02 -0.04 3.06 2.89 1iicA1 PHE 422 HD2 -0.08 0.08 -0.17 -0.04 7.28 7.06 1iicA1 PHE 422 HE2 -0.04 -0.00 -0.15 -0.04 7.38 7.15 1iicA1 PHE 422 HZ -0.04 -0.01 -0.10 -0.04 7.32 7.13 1iicA1 TYR 423 H -0.21 0.59 0.43 -0.55 8.29 8.55 1iicA1 TYR 423 HA -0.20 0.12 1.10 -0.75 4.56 4.82 1iicA1 TYR 423 HB2 -1.99 -0.03 -0.02 -0.04 3.06 0.97 1iicA1 TYR 423 HB3 -0.69 0.06 0.01 -0.04 2.98 2.31 1iicA1 TYR 423 HD2 -0.38 0.17 -0.25 -0.04 7.15 6.66 1iicA1 TYR 423 HE2 -0.12 0.15 -0.21 -0.04 6.85 6.62 1iicA1 LEU 424 H 0.06 0.30 0.23 -0.55 8.37 8.41 1iicA1 LEU 424 HA 0.19 0.31 1.16 -0.75 4.35 5.27 1iicA1 LEU 424 HB2 0.16 0.09 0.18 -0.04 1.64 2.04 1iicA1 LEU 424 HB3 0.21 0.04 -0.02 -0.04 1.64 1.83 1iicA1 LEU 424 HG 0.06 -0.12 -0.30 -0.04 1.64 1.24 1iicA1 LEU 424 HD13 0.07 -0.00 -0.13 -0.04 0.93 0.83 1iicA1 LEU 424 HD23 0.05 0.04 -0.00 -0.04 0.89 0.93 1iicA1 PHE 425 H 0.51 0.69 0.31 -0.55 8.34 9.30 1iicA1 PHE 425 HA 0.30 0.08 0.62 -0.75 4.62 4.87 1iicA1 PHE 425 HB2 0.28 -0.04 0.00 -0.04 3.15 3.35 1iicA1 PHE 425 HB3 0.19 -0.10 0.07 -0.04 3.06 3.18 1iicA1 PHE 425 HD2 0.22 0.02 -0.17 -0.04 7.28 7.30 1iicA1 PHE 425 HE2 0.10 -0.00 -0.07 -0.04 7.38 7.37 1iicA1 PHE 425 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.27 1iicA1 ASN 426 H -0.48 0.50 0.39 -0.55 8.53 8.40 1iicA1 ASN 426 HA -0.16 0.06 0.50 -0.75 4.76 4.41 1iicA1 ASN 426 HB2 -0.21 -0.06 0.04 -0.04 2.88 2.61 1iicA1 ASN 426 HB3 0.15 0.29 0.19 -0.04 2.79 3.37 1iicA1 ASN 426 HD21 -0.02 -0.06 0.08 -0.04 7.03 6.99 1iicA1 ASN 426 HD22 -0.07 0.50 0.20 -0.04 7.74 8.32 1iicA1 TYR 427 H 0.15 0.31 -0.30 -0.55 8.29 7.90 1iicA1 TYR 427 HA 0.08 0.16 0.52 -0.75 4.56 4.57 1iicA1 TYR 427 HB2 0.18 0.12 -0.39 -0.04 3.06 2.92 1iicA1 TYR 427 HB3 0.07 -0.08 -0.17 -0.04 2.98 2.76 1iicA1 TYR 427 HD2 -0.21 0.02 -0.29 -0.04 7.15 6.63 1iicA1 TYR 427 HE2 -0.10 -0.00 -0.10 -0.04 6.85 6.61 1iicA1 ARG 428 H -0.43 0.79 0.14 -0.55 8.46 8.41 1iicA1 ARG 428 HA -0.04 0.07 0.72 -0.75 4.34 4.34 1iicA1 ARG 428 HB2 -0.10 -0.02 -0.05 -0.04 1.90 1.69 1iicA1 ARG 428 HB3 -0.19 0.19 0.18 -0.04 1.80 1.93 1iicA1 ARG 428 HG2 -0.08 -0.08 -0.26 -0.04 1.67 1.20 1iicA1 ARG 428 HG3 -0.06 -0.04 -0.06 -0.04 1.67 1.47 1iicA1 ARG 428 HD2 -0.09 0.24 0.02 -0.04 3.22 3.34 1iicA1 ARG 428 HD3 -0.06 -0.16 -0.05 -0.04 3.22 2.92 1iicA1 ALA 429 H 0.03 0.31 0.17 -0.55 8.40 8.36 1iicA1 ALA 429 HA 0.03 0.06 0.79 -0.75 4.34 4.46 1iicA1 ALA 429 HB3 0.18 0.01 -0.09 -0.04 1.41 1.48 1iicA1 LYS 430 H 0.02 0.06 0.06 -0.55 8.42 8.01 1iicA1 LYS 430 HA -0.00 0.05 0.41 -0.75 4.32 4.02 1iicA1 LYS 430 HB2 0.01 -0.03 0.03 -0.04 1.87 1.84 1iicA1 LYS 430 HB3 -0.00 0.08 0.11 -0.04 1.79 1.93 1iicA1 LYS 430 HG2 -0.01 0.12 -0.01 -0.04 1.46 1.53 1iicA1 LYS 430 HG3 -0.00 -0.12 -0.06 -0.04 1.46 1.24 1iicA1 LYS 430 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1iicA1 LYS 430 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 1iicA1 LYS 430 HE2 -0.01 -0.02 -0.13 -0.04 2.99 2.79 1iicA1 LYS 430 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.91 1iicA1 PRO 431 HA -0.02 0.22 0.58 -0.51 4.44 4.71 1iicA1 PRO 431 HB2 -0.02 -0.04 -0.02 -0.04 2.28 2.16 1iicA1 PRO 431 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 1iicA1 PRO 431 HG2 -0.01 -0.02 0.12 -0.04 2.03 2.07 1iicA1 PRO 431 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 1iicA1 PRO 431 HD2 -0.01 0.04 0.26 -0.04 3.68 3.93 1iicA1 PRO 431 HD3 -0.00 0.17 0.22 -0.04 3.65 3.99 1iicA1 ILE 432 H -0.04 0.82 0.38 -0.55 8.25 8.86 1iicA1 ILE 432 HA -0.02 0.10 0.95 -0.75 4.18 4.45 1iicA1 ILE 432 HB -0.08 0.01 0.07 -0.04 1.89 1.84 1iicA1 ILE 432 HG12 -0.01 -0.01 -0.14 -0.04 1.49 1.30 1iicA1 ILE 432 HG13 -0.02 0.22 -0.15 -0.04 1.21 1.22 1iicA1 ILE 432 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1iicA1 ILE 432 HD13 -0.02 -0.04 -0.12 -0.04 0.88 0.66 1iicA1 THR 433 H -0.02 0.15 0.15 -0.55 8.28 8.01 1iicA1 THR 433 HA -0.03 0.04 0.42 -0.75 4.39 4.06 1iicA1 THR 433 HB -0.01 0.07 0.10 -0.04 4.32 4.44 1iicA1 THR 433 HG23 -0.03 0.03 0.07 -0.04 1.22 1.25 1iicA1 GLY 434 H -0.04 0.10 0.32 -0.55 8.43 8.28 1iicA1 GLY 434 HA2 -0.13 0.09 0.85 -0.51 4.01 4.32 1iicA1 GLY 434 HA3 -0.05 0.36 0.51 -0.51 4.01 4.32 1iicA1 GLY 435 H -0.02 0.05 0.08 -0.55 8.43 7.99 1iicA1 GLY 435 HA2 -0.01 0.20 0.28 -0.51 4.01 3.97 1iicA1 GLY 435 HA3 -0.03 0.33 0.56 -0.51 4.01 4.36 1iicA1 LEU 436 H -0.00 0.05 0.04 -0.55 8.37 7.91 1iicA1 LEU 436 HA 0.02 0.26 1.03 -0.75 4.35 4.91 1iicA1 LEU 436 HB2 0.03 -0.06 -0.03 -0.04 1.64 1.54 1iicA1 LEU 436 HB3 0.06 0.10 -0.04 -0.04 1.64 1.73 1iicA1 LEU 436 HG 0.06 0.03 -0.28 -0.04 1.64 1.41 1iicA1 LEU 436 HD13 0.24 -0.01 -0.22 -0.04 0.93 0.89 1iicA1 LEU 436 HD23 0.10 0.04 -0.14 -0.04 0.89 0.84 1iicA1 ASN 437 H 0.02 0.72 0.16 -0.55 8.53 8.88 1iicA1 ASN 437 HA -0.00 0.14 0.63 -0.75 4.76 4.77 1iicA1 ASN 437 HB2 0.02 -0.09 0.01 -0.04 2.88 2.78 1iicA1 ASN 437 HB3 0.00 -0.02 0.09 -0.04 2.79 2.82 1iicA1 ASN 437 HD21 0.00 0.00 -0.13 -0.04 7.03 6.86 1iicA1 ASN 437 HD22 0.01 -0.06 -0.26 -0.04 7.74 7.40 1iicA1 PRO 438 HA -0.02 0.14 0.41 -0.51 4.44 4.47 1iicA1 PRO 438 HB2 -0.01 0.00 0.05 -0.04 2.28 2.29 1iicA1 PRO 438 HB3 -0.01 0.07 0.10 -0.04 2.02 2.13 1iicA1 PRO 438 HG2 -0.01 0.05 0.09 -0.04 2.03 2.11 1iicA1 PRO 438 HG3 -0.01 0.08 0.08 -0.04 2.03 2.13 1iicA1 PRO 438 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 1iicA1 PRO 438 HD3 -0.01 0.16 0.22 -0.04 3.65 3.98 1iicA1 ASP 439 H 0.01 0.04 -0.32 -0.55 8.40 7.58 1iicA1 ASP 439 HA 0.01 0.21 0.59 -0.75 4.63 4.68 1iicA1 ASP 439 HB2 0.02 0.06 0.13 -0.04 2.71 2.88 1iicA1 ASP 439 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 1iicA1 ASN 440 H 0.03 0.49 -0.59 -0.55 8.53 7.91 1iicA1 ASN 440 HA 0.11 0.06 0.25 -0.75 4.76 4.43 1iicA1 ASN 440 HB2 0.14 0.31 0.19 -0.04 2.88 3.47 1iicA1 ASN 440 HB3 0.35 -0.02 0.15 -0.04 2.79 3.22 1iicA1 ASN 440 HD21 -0.09 -0.03 -0.09 -0.04 7.03 6.78 1iicA1 ASN 440 HD22 0.09 0.04 -0.12 -0.04 7.74 7.70 1iicA1 SER 441 H 0.04 -0.10 -0.37 -0.55 8.46 7.48 1iicA1 SER 441 HA 0.04 0.20 0.60 -0.75 4.49 4.59 1iicA1 SER 441 HB2 0.02 0.02 0.10 -0.04 3.95 4.05 1iicA1 SER 441 HB3 0.03 0.06 -0.01 -0.04 3.93 3.98 1iicA1 ASN 442 H 0.01 0.13 0.14 -0.55 8.53 8.26 1iicA1 ASN 442 HA -0.00 0.28 0.57 -0.75 4.76 4.86 1iicA1 ASN 442 HB2 -0.02 -0.06 0.14 -0.04 2.88 2.91 1iicA1 ASN 442 HB3 -0.05 0.01 -0.02 -0.04 2.79 2.70 1iicA1 ASN 442 HD21 -0.03 0.11 -0.06 -0.04 7.03 7.01 1iicA1 ASN 442 HD22 -0.03 -0.08 0.02 -0.04 7.74 7.61 1iicA1 ASP 443 H -0.01 0.68 -0.04 -0.55 8.40 8.49 1iicA1 ASP 443 HA -0.00 0.09 0.61 -0.75 4.63 4.58 1iicA1 ASP 443 HB2 -0.00 0.08 -0.40 -0.04 2.71 2.35 1iicA1 ASP 443 HB3 -0.00 0.02 -0.01 -0.04 2.70 2.67 1iicA1 ILE 444 H -0.00 0.32 0.07 -0.55 8.25 8.09 1iicA1 ILE 444 HA -0.01 0.11 0.34 -0.75 4.18 3.87 1iicA1 ILE 444 HB 0.00 0.04 0.03 -0.04 1.89 1.92 1iicA1 ILE 444 HG12 0.00 0.03 0.00 -0.04 1.49 1.48 1iicA1 ILE 444 HG13 0.00 -0.00 0.11 -0.04 1.21 1.27 1iicA1 ILE 444 HG23 -0.02 0.11 -0.02 -0.04 0.93 0.96 1iicA1 ILE 444 HD13 0.01 -0.00 -0.19 -0.04 0.88 0.65 1iicA1 LYS 445 H 0.01 -0.02 -0.27 -0.55 8.42 7.59 1iicA1 LYS 445 HA 0.06 0.29 0.85 -0.75 4.32 4.77 1iicA1 LYS 445 HB2 0.02 0.05 0.04 -0.04 1.87 1.94 1iicA1 LYS 445 HB3 0.01 -0.03 -0.01 -0.04 1.79 1.73 1iicA1 LYS 445 HG2 -0.01 -0.12 -0.00 -0.04 1.46 1.29 1iicA1 LYS 445 HG3 -0.04 0.07 -0.24 -0.04 1.46 1.21 1iicA1 LYS 445 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.59 1iicA1 LYS 445 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 1iicA1 LYS 445 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1iicA1 LYS 445 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1iicA1 ARG 446 H 0.02 -0.03 -0.08 -0.55 8.46 7.81 1iicA1 ARG 446 HA -0.04 0.20 0.76 -0.75 4.34 4.50 1iicA1 ARG 446 HB2 -0.02 -0.01 0.03 -0.04 1.90 1.86 1iicA1 ARG 446 HB3 -0.07 0.02 -0.02 -0.04 1.80 1.69 1iicA1 ARG 446 HG2 -0.24 0.05 -0.04 -0.04 1.67 1.40 1iicA1 ARG 446 HG3 -0.09 -0.10 -0.14 -0.04 1.67 1.29 1iicA1 ARG 446 HD2 -0.05 -0.02 -0.00 -0.04 3.22 3.10 1iicA1 ARG 446 HD3 -0.09 0.02 -0.00 -0.04 3.22 3.10 1iicA1 ARG 447 H 0.06 0.11 -0.09 -0.55 8.46 7.99 1iicA1 ARG 447 HA 0.03 0.07 0.31 -0.75 4.34 4.00 1iicA1 ARG 447 HB2 0.19 0.23 -0.14 -0.04 1.90 2.13 1iicA1 ARG 447 HB3 0.10 0.03 0.23 -0.04 1.80 2.12 1iicA1 ARG 447 HG2 0.06 -0.08 -0.10 -0.04 1.67 1.51 1iicA1 ARG 447 HG3 0.05 0.01 -0.19 -0.04 1.67 1.50 1iicA1 ARG 447 HD2 0.09 0.11 -0.20 -0.04 3.22 3.18 1iicA1 ARG 447 HD3 0.22 -0.01 -0.69 -0.04 3.22 2.70 1iicA1 SER 448 H 0.12 0.39 0.22 -0.55 8.46 8.65 1iicA1 SER 448 HA 0.03 0.05 0.82 -0.75 4.49 4.63 1iicA1 SER 448 HB2 -0.05 0.14 -0.48 -0.04 3.95 3.52 1iicA1 SER 448 HB3 -0.06 0.12 -0.10 -0.04 3.93 3.86 1iicA1 ASN 449 H -0.00 0.46 0.20 -0.55 8.53 8.64 1iicA1 ASN 449 HA 0.29 0.25 0.85 -0.75 4.76 5.40 1iicA1 ASN 449 HB2 0.03 -0.04 0.16 -0.04 2.88 3.00 1iicA1 ASN 449 HB3 0.06 -0.13 0.25 -0.04 2.79 2.92 1iicA1 ASN 449 HD21 0.11 0.05 0.01 -0.04 7.03 7.16 1iicA1 ASN 449 HD22 0.05 -0.06 0.07 -0.04 7.74 7.75 1iicA1 VAL 450 H -0.15 0.15 -0.03 -0.55 8.24 7.66 1iicA1 VAL 450 HA -0.20 0.07 0.75 -0.75 4.13 3.99 1iicA1 VAL 450 HB -0.37 -0.09 0.20 -0.04 2.12 1.82 1iicA1 VAL 450 HG13 -0.72 0.03 -0.09 -0.04 0.97 0.16 1iicA1 VAL 450 HG23 -0.45 0.06 -0.02 -0.04 0.95 0.50 1iicA1 GLY 451 H -0.12 0.55 0.37 -0.55 8.43 8.68 1iicA1 GLY 451 HA2 -0.99 0.08 0.78 -0.51 4.01 3.37 1iicA1 GLY 451 HA3 -0.19 0.04 0.31 -0.51 4.01 3.66 1iicA1 VAL 452 H -0.01 0.13 0.12 -0.55 8.24 7.92 1iicA1 VAL 452 HA 0.41 0.08 0.57 -0.75 4.13 4.43 1iicA1 VAL 452 HB 0.15 -0.03 -0.14 -0.04 2.12 2.06 1iicA1 VAL 452 HG13 0.18 -0.01 -0.21 -0.04 0.97 0.89 1iicA1 VAL 452 HG23 0.25 0.00 -0.19 -0.04 0.95 0.97 1iicA1 VAL 453 H 0.24 0.21 0.04 -0.55 8.24 8.19 1iicA1 VAL 453 HA 0.14 0.14 0.79 -0.75 4.13 4.45 1iicA1 VAL 453 HB -0.43 -0.06 0.03 -0.04 2.12 1.61 1iicA1 VAL 453 HG13 0.33 0.03 -0.12 -0.04 0.97 1.18 1iicA1 VAL 453 HG23 -0.38 0.05 -0.28 -0.04 0.95 0.30 1iicA1 MET 454 H 0.24 0.14 -0.03 -0.55 8.47 8.28 1iicA1 MET 454 HA 0.19 0.15 0.62 -0.75 4.52 4.73 1iicA1 MET 454 HB2 0.07 -0.01 -0.05 -0.04 2.15 2.13 1iicA1 MET 454 HB3 0.07 0.00 -0.06 -0.04 2.03 2.00 1iicA1 MET 454 HG2 0.20 -0.06 -0.28 -0.04 2.63 2.45 1iicA1 MET 454 HG3 0.05 0.01 -0.17 -0.04 2.56 2.40 1iicA1 MET 454 HE3 0.05 -0.00 -0.06 -0.04 2.10 2.05 1iicA1 LEU 455 H 0.08 0.16 -0.01 -0.55 8.37 8.06 1iicA1 LEU 455 HA 0.25 0.22 0.31 -0.75 4.35 4.37 1iicA1 LEU 455 HB2 -0.02 -0.02 0.03 -0.04 1.64 1.59 1iicA1 LEU 455 HB3 0.29 0.03 0.00 -0.04 1.64 1.93 1iicA1 LEU 455 HG 0.02 -0.04 -0.00 -0.04 1.64 1.57 1iicA1 LEU 455 HD13 -0.18 0.01 -0.04 -0.04 0.93 0.69 1iicA1 LEU 455 HD23 -0.26 0.02 -0.15 -0.04 0.89 0.46