============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. PHE 27 1.000 43.750 19.994 -9.413 -99.200 -91.000 PHE 30 1.000 41.028 19.992 -3.237 -99.200 -91.000 TYR 34 0.840 43.870 23.236 1.612 -99.200 -91.000 PHE 38 1.000 45.591 23.711 -4.674 -99.200 -91.000 TYR 41 0.840 50.639 13.956 -0.959 -99.200 -91.000 PHE 42 1.000 45.242 13.625 -9.073 -99.200 -91.000 PHE 50 1.000 53.015 25.990 -8.999 -99.200 -91.000 HIS 51 0.900 42.906 28.923 -9.089 -99.200 -91.000 TYR 53 0.840 49.792 37.097 -15.227 -99.200 -91.000 PHE 67 1.000 57.976 25.623 -11.215 -99.200 -91.000 TRP 93 1.040 61.969 19.411 -24.170 -99.200 -91.000 TRP6 93 1.020 62.445 21.450 -23.059 -99.200 -91.000 PHE 99 1.000 65.322 18.908 -36.668 -99.200 -91.000 PHE 107 1.000 59.217 31.462 -46.504 -99.200 -91.000 HIS 123 0.900 40.944 25.393 -53.347 -99.200 -91.000 PHE 141 1.000 36.053 12.112 -42.037 -99.200 -91.000 PHE 156 1.000 54.181 11.245 -43.247 -99.200 -91.000 PHE 160 1.000 48.725 10.482 -46.850 -99.200 -91.000 TYR 162 0.840 40.189 16.459 -47.096 -99.200 -91.000 PHE 167 1.000 43.403 12.374 -44.144 -99.200 -91.000 PHE 174 1.000 48.762 9.717 -35.082 -99.200 -91.000 PHE 178 1.000 41.329 13.299 -28.094 -99.200 -91.000 TRP 185 1.040 37.469 3.943 -16.393 -99.200 -91.000 TRP6 185 1.020 37.681 2.729 -14.380 -99.200 -91.000 PHE 192 1.000 45.078 4.598 -7.003 -99.200 -91.000 PHE 199 1.000 40.241 -0.548 -17.511 -99.200 -91.000 HIS 203 0.900 48.784 -2.633 -21.946 -99.200 -91.000 TYR 216 0.840 51.809 5.698 -43.634 -99.200 -91.000 HIS 224 0.900 59.749 11.643 -46.849 -99.200 -91.000 PHE 236 1.000 60.124 17.723 -38.045 -99.200 -91.000 PHE 240 1.000 65.273 13.886 -36.569 -99.200 -91.000 PHE 255 1.000 69.027 16.356 -33.835 -99.200 -91.000 PHE 268 1.000 50.837 12.811 -38.534 -99.200 -91.000 TYR 281 0.840 34.067 24.969 -27.347 -99.200 -91.000 HIS 289 0.900 28.017 34.251 -28.839 -99.200 -91.000 HIS 302 0.900 38.143 47.614 -45.119 -99.200 -91.000 HIS 307 0.900 37.594 41.884 -54.636 -99.200 -91.000 HIS 317 0.900 47.137 45.268 -43.287 -99.200 -91.000 TYR 320 0.840 34.818 41.660 -34.324 -99.200 -91.000 HIS 326 0.900 44.907 36.492 -29.905 -99.200 -91.000 TYR 331 0.840 32.915 30.443 -24.094 -99.200 -91.000 HIS 341 0.900 55.277 22.387 -17.664 -99.200 -91.000 PHE 349 1.000 55.897 29.402 -6.547 -99.200 -91.000 TYR 352 0.840 54.547 26.909 0.406 -99.200 -91.000 HIS 369 0.900 37.848 30.473 -18.245 -99.200 -91.000 PHE 374 1.000 41.260 37.603 -20.334 -99.200 -91.000 PHE 380 1.000 33.110 33.982 -29.016 -99.200 -91.000 HIS 384 0.900 36.058 38.903 -22.386 -99.200 -91.000 PHE 385 1.000 41.987 37.981 -25.892 -99.200 -91.000 PHE 392 1.000 44.806 41.010 -30.525 -99.200 -91.000 TYR 397 0.840 46.232 38.489 -16.323 -99.200 -91.000 PHE 398 1.000 45.425 33.928 -26.468 -99.200 -91.000 PHE 401 1.000 48.458 28.523 -29.029 -99.200 -91.000 PHE 419 1.000 43.891 35.518 -40.290 -99.200 -91.000 PHE 421 1.000 42.742 24.657 -41.878 -99.200 -91.000 PHE 429 1.000 31.198 26.784 -47.711 -99.200 -91.000 TYR 456 0.840 28.926 22.368 -33.676 -99.200 -91.000 PHE 460 1.000 30.228 24.162 -42.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nniA1 LYS 28 HA 0.08 -0.02 0.20 -0.75 4.32 3.82 2nniA1 LYS 28 HB2 0.05 -0.05 0.09 -0.04 1.87 1.91 2nniA1 LYS 28 HB3 0.07 -0.14 0.15 -0.04 1.79 1.83 2nniA1 LYS 28 HG2 0.02 0.03 0.12 -0.04 1.46 1.58 2nniA1 LYS 28 HG3 0.16 -0.06 0.24 -0.04 1.46 1.76 2nniA1 LYS 28 HD2 0.13 0.12 -0.07 -0.04 1.69 1.83 2nniA1 LYS 28 HD3 0.05 -0.09 0.02 -0.04 1.68 1.62 2nniA1 LYS 28 HE2 0.23 0.04 -0.10 -0.04 2.99 3.12 2nniA1 LYS 28 HE3 0.09 -0.05 -0.02 -0.04 2.99 2.97 2nniA1 LEU 29 H 0.06 0.02 0.11 -0.55 8.37 8.01 2nniA1 LEU 29 HA 0.01 0.08 0.45 -0.75 4.35 4.14 2nniA1 LEU 29 HB2 0.00 -0.03 0.04 -0.04 1.64 1.62 2nniA1 LEU 29 HB3 -0.10 0.05 0.06 -0.04 1.64 1.60 2nniA1 LEU 29 HG 0.02 -0.01 0.09 -0.04 1.64 1.70 2nniA1 LEU 29 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.83 2nniA1 LEU 29 HD23 -0.06 0.02 0.06 -0.04 0.89 0.87 2nniA1 PRO 30 HA -0.75 0.10 0.42 -0.51 4.44 3.70 2nniA1 PRO 30 HB2 -0.44 -0.08 -0.17 -0.04 2.28 1.56 2nniA1 PRO 30 HB3 -0.90 0.09 -0.10 -0.04 2.02 1.07 2nniA1 PRO 30 HG2 -0.48 -0.05 -0.09 -0.04 2.03 1.38 2nniA1 PRO 30 HG3 -0.92 0.08 -0.04 -0.04 2.03 1.11 2nniA1 PRO 30 HD2 -0.27 0.04 0.07 -0.04 3.68 3.47 2nniA1 PRO 30 HD3 -0.12 0.12 0.10 -0.04 3.65 3.70 2nniA1 PRO 31 HA -0.04 0.06 0.37 -0.51 4.44 4.33 2nniA1 PRO 31 HB2 0.07 0.10 0.11 -0.04 2.28 2.52 2nniA1 PRO 31 HB3 0.09 -0.04 0.20 -0.04 2.02 2.23 2nniA1 PRO 31 HG2 0.18 0.03 0.12 -0.04 2.03 2.32 2nniA1 PRO 31 HG3 0.16 0.01 0.11 -0.04 2.03 2.27 2nniA1 PRO 31 HD2 -0.08 0.21 0.19 -0.04 3.68 3.97 2nniA1 PRO 31 HD3 0.21 0.10 0.21 -0.04 3.65 4.13 2nniA1 GLY 32 H -0.35 0.15 0.19 -0.55 8.43 7.87 2nniA1 GLY 32 HA2 -1.47 -0.01 0.29 -0.51 4.01 2.30 2nniA1 GLY 32 HA3 -0.45 0.47 0.71 -0.51 4.01 4.23 2nniA1 PRO 33 HA -0.04 -0.01 0.46 -0.51 4.44 4.34 2nniA1 PRO 33 HB2 -0.18 -0.05 0.03 -0.04 2.28 2.04 2nniA1 PRO 33 HB3 -0.09 0.02 0.04 -0.04 2.02 1.95 2nniA1 PRO 33 HG2 -1.54 -0.00 0.03 -0.04 2.03 0.48 2nniA1 PRO 33 HG3 -0.57 0.04 0.04 -0.04 2.03 1.49 2nniA1 PRO 33 HD2 -0.48 0.17 0.22 -0.04 3.68 3.55 2nniA1 PRO 33 HD3 -0.98 0.10 0.15 -0.04 3.65 2.88 2nniA1 THR 34 H -0.00 0.05 0.21 -0.55 8.28 7.99 2nniA1 THR 34 HA -0.02 0.10 0.41 -0.75 4.39 4.13 2nniA1 THR 34 HB -0.02 0.05 0.02 -0.04 4.32 4.33 2nniA1 THR 34 HG23 0.00 0.01 0.07 -0.04 1.22 1.25 2nniA1 PRO 35 HA 0.02 0.07 0.34 -0.51 4.44 4.35 2nniA1 PRO 35 HB2 -0.10 0.09 0.02 -0.04 2.28 2.25 2nniA1 PRO 35 HB3 0.04 -0.05 0.03 -0.04 2.02 2.00 2nniA1 PRO 35 HG2 -0.24 -0.01 -0.07 -0.04 2.03 1.67 2nniA1 PRO 35 HG3 -0.72 0.03 -0.02 -0.04 2.03 1.28 2nniA1 PRO 35 HD2 -0.09 0.02 0.16 -0.04 3.68 3.73 2nniA1 PRO 35 HD3 -0.01 0.26 0.17 -0.04 3.65 4.02 2nniA1 LEU 36 H 0.02 0.38 0.19 -0.55 8.37 8.40 2nniA1 LEU 36 HA -0.01 0.14 0.66 -0.75 4.35 4.39 2nniA1 LEU 36 HB2 0.02 0.06 0.17 -0.04 1.64 1.85 2nniA1 LEU 36 HB3 0.00 0.03 0.13 -0.04 1.64 1.76 2nniA1 LEU 36 HG 0.01 -0.02 0.05 -0.04 1.64 1.63 2nniA1 LEU 36 HD13 0.01 0.03 -0.15 -0.04 0.93 0.78 2nniA1 LEU 36 HD23 0.02 -0.00 0.00 -0.04 0.89 0.87 2nniA1 PRO 37 HA -0.04 0.14 0.61 -0.51 4.44 4.64 2nniA1 PRO 37 HB2 -0.03 0.02 0.02 -0.04 2.28 2.25 2nniA1 PRO 37 HB3 -0.03 0.07 0.08 -0.04 2.02 2.10 2nniA1 PRO 37 HG2 -0.02 -0.00 0.11 -0.04 2.03 2.08 2nniA1 PRO 37 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 2nniA1 PRO 37 HD2 -0.01 0.08 0.25 -0.04 3.68 3.95 2nniA1 PRO 37 HD3 -0.02 0.20 0.15 -0.04 3.65 3.93 2nniA1 ILE 38 H -0.02 0.19 0.08 -0.55 8.25 7.94 2nniA1 ILE 38 HA -0.02 0.03 0.36 -0.75 4.18 3.80 2nniA1 ILE 38 HB -0.05 0.17 -0.28 -0.04 1.89 1.69 2nniA1 ILE 38 HG12 -0.05 0.00 -0.05 -0.04 1.49 1.35 2nniA1 ILE 38 HG13 -0.06 0.00 0.03 -0.04 1.21 1.14 2nniA1 ILE 38 HG23 -0.15 -0.01 -0.15 -0.04 0.93 0.58 2nniA1 ILE 38 HD13 -0.03 -0.00 -0.02 -0.04 0.88 0.79 2nniA1 ILE 39 H 0.01 0.47 -0.36 -0.55 8.25 7.82 2nniA1 ILE 39 HA 0.20 0.16 0.88 -0.75 4.18 4.67 2nniA1 ILE 39 HB 0.22 -0.10 0.02 -0.04 1.89 1.99 2nniA1 ILE 39 HG12 0.03 0.12 -0.01 -0.04 1.49 1.59 2nniA1 ILE 39 HG13 0.08 0.17 -0.24 -0.04 1.21 1.18 2nniA1 ILE 39 HG23 -0.07 0.02 -0.03 -0.04 0.93 0.80 2nniA1 ILE 39 HD13 0.04 -0.04 -0.05 -0.04 0.88 0.79 2nniA1 GLY 40 H 0.06 0.22 -0.14 -0.55 8.43 8.02 2nniA1 GLY 40 HA2 0.07 0.10 0.34 -0.51 4.01 4.00 2nniA1 GLY 40 HA3 0.19 0.34 0.71 -0.51 4.01 4.75 2nniA1 ASN 41 H 0.19 0.79 0.38 -0.55 8.53 9.35 2nniA1 ASN 41 HA 0.09 0.18 0.78 -0.75 4.76 5.06 2nniA1 ASN 41 HB2 0.21 0.03 -0.00 -0.04 2.88 3.07 2nniA1 ASN 41 HB3 0.16 -0.01 0.05 -0.04 2.79 2.95 2nniA1 ASN 41 HD21 0.01 0.48 -0.50 -0.04 7.03 6.98 2nniA1 ASN 41 HD22 0.04 -0.06 -0.17 -0.04 7.74 7.51 2nniA1 MET 42 H 0.05 0.27 -0.10 -0.55 8.47 8.14 2nniA1 MET 42 HA -0.23 0.05 0.35 -0.75 4.52 3.94 2nniA1 MET 42 HB2 0.07 -0.03 0.01 -0.04 2.15 2.16 2nniA1 MET 42 HB3 -0.06 0.00 -0.03 -0.04 2.03 1.91 2nniA1 MET 42 HG2 -0.02 0.06 0.27 -0.04 2.63 2.90 2nniA1 MET 42 HG3 -0.10 -0.00 0.09 -0.04 2.56 2.51 2nniA1 MET 42 HE3 -0.33 -0.01 -0.03 -0.04 2.10 1.69 2nniA1 LEU 43 H 0.02 0.11 -0.27 -0.55 8.37 7.68 2nniA1 LEU 43 HA -0.03 0.08 0.43 -0.75 4.35 4.07 2nniA1 LEU 43 HB2 0.01 0.02 0.15 -0.04 1.64 1.78 2nniA1 LEU 43 HB3 0.00 -0.03 0.07 -0.04 1.64 1.64 2nniA1 LEU 43 HG 0.03 -0.07 -0.05 -0.04 1.64 1.51 2nniA1 LEU 43 HD13 0.04 0.03 -0.25 -0.04 0.93 0.72 2nniA1 LEU 43 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 2nniA1 GLN 44 H 0.04 0.68 -0.56 -0.55 8.47 8.07 2nniA1 GLN 44 HA 0.06 0.10 0.77 -0.75 4.36 4.54 2nniA1 GLN 44 HB2 0.21 0.13 0.05 -0.04 2.15 2.50 2nniA1 GLN 44 HB3 0.27 -0.05 0.10 -0.04 2.02 2.30 2nniA1 GLN 44 HG2 0.09 -0.02 -0.06 -0.04 2.40 2.38 2nniA1 GLN 44 HG3 0.07 -0.12 -0.43 -0.04 2.39 1.87 2nniA1 GLN 44 HE21 0.05 0.07 -0.02 -0.04 6.97 7.03 2nniA1 GLN 44 HE22 0.05 -0.08 -0.06 -0.04 7.69 7.56 2nniA1 ILE 45 H -0.02 0.52 0.06 -0.55 8.25 8.27 2nniA1 ILE 45 HA -0.08 0.11 0.83 -0.75 4.18 4.29 2nniA1 ILE 45 HB -0.16 0.06 0.04 -0.04 1.89 1.79 2nniA1 ILE 45 HG12 0.39 0.06 -0.24 -0.04 1.49 1.66 2nniA1 ILE 45 HG13 0.22 0.00 -0.41 -0.04 1.21 0.98 2nniA1 ILE 45 HG23 -0.13 -0.00 -0.28 -0.04 0.93 0.48 2nniA1 ILE 45 HD13 0.34 -0.01 -0.20 -0.04 0.88 0.96 2nniA1 ASP 46 H -0.14 0.16 -0.02 -0.55 8.40 7.85 2nniA1 ASP 46 HA -0.11 0.07 0.42 -0.75 4.63 4.25 2nniA1 ASP 46 HB2 -0.11 0.10 0.03 -0.04 2.71 2.69 2nniA1 ASP 46 HB3 -0.13 0.01 -0.06 -0.04 2.70 2.48 2nniA1 VAL 47 H -0.16 0.21 0.18 -0.55 8.24 7.92 2nniA1 VAL 47 HA -0.18 0.10 0.23 -0.75 4.13 3.53 2nniA1 VAL 47 HB -0.22 -0.06 0.03 -0.04 2.12 1.83 2nniA1 VAL 47 HG13 -0.20 0.00 0.05 -0.04 0.97 0.77 2nniA1 VAL 47 HG23 -0.24 0.03 0.05 -0.04 0.95 0.75 2nniA1 LYS 48 H -0.13 -0.04 -0.43 -0.55 8.42 7.27 2nniA1 LYS 48 HA -0.10 0.12 0.50 -0.75 4.32 4.09 2nniA1 LYS 48 HB2 -0.09 -0.13 0.10 -0.04 1.87 1.71 2nniA1 LYS 48 HB3 -0.07 0.04 0.01 -0.04 1.79 1.72 2nniA1 LYS 48 HG2 -0.10 0.05 0.00 -0.04 1.46 1.36 2nniA1 LYS 48 HG3 -0.12 -0.07 0.00 -0.04 1.46 1.24 2nniA1 LYS 48 HD2 -0.07 -0.00 0.01 -0.04 1.69 1.58 2nniA1 LYS 48 HD3 -0.06 0.03 0.01 -0.04 1.68 1.61 2nniA1 LYS 48 HE2 -0.09 -0.02 -0.00 -0.04 2.99 2.84 2nniA1 LYS 48 HE3 -0.06 0.02 0.00 -0.04 2.99 2.92 2nniA1 ASP 49 H -0.09 0.05 -0.07 -0.55 8.40 7.74 2nniA1 ASP 49 HA -0.08 0.30 0.71 -0.75 4.63 4.81 2nniA1 ASP 49 HB2 -0.06 0.03 0.06 -0.04 2.71 2.71 2nniA1 ASP 49 HB3 -0.08 -0.01 0.19 -0.04 2.70 2.76 2nniA1 ILE 50 H -0.13 0.59 -0.34 -0.55 8.25 7.82 2nniA1 ILE 50 HA -0.26 0.05 0.26 -0.75 4.18 3.48 2nniA1 ILE 50 HB -0.19 0.05 -0.05 -0.04 1.89 1.66 2nniA1 ILE 50 HG12 -0.74 -0.03 -0.41 -0.04 1.49 0.27 2nniA1 ILE 50 HG13 -0.86 -0.07 -0.01 -0.04 1.21 0.23 2nniA1 ILE 50 HG23 -0.10 0.08 -0.01 -0.04 0.93 0.86 2nniA1 ILE 50 HD13 0.07 0.02 -0.08 -0.04 0.88 0.84 2nniA1 CYS 51 H -0.13 0.11 -0.53 -0.55 8.50 7.40 2nniA1 CYS 51 HA -0.08 0.13 0.54 -0.75 4.58 4.42 2nniA1 CYS 51 HB2 -0.03 0.03 0.02 -0.04 2.97 2.95 2nniA1 CYS 51 HB3 0.02 0.04 -0.14 -0.04 2.97 2.85 2nniA1 LYS 52 H -0.09 0.33 -0.04 -0.55 8.42 8.06 2nniA1 LYS 52 HA -0.04 0.06 0.38 -0.75 4.32 3.97 2nniA1 LYS 52 HB2 -0.06 -0.01 0.12 -0.04 1.87 1.88 2nniA1 LYS 52 HB3 -0.09 0.10 0.13 -0.04 1.79 1.89 2nniA1 LYS 52 HG2 -0.06 -0.01 -0.00 -0.04 1.46 1.35 2nniA1 LYS 52 HG3 -0.08 0.01 -0.15 -0.04 1.46 1.19 2nniA1 LYS 52 HD2 -0.04 -0.02 0.09 -0.04 1.69 1.69 2nniA1 LYS 52 HD3 -0.04 0.02 0.01 -0.04 1.68 1.63 2nniA1 LYS 52 HE2 -0.06 -0.04 0.02 -0.04 2.99 2.88 2nniA1 LYS 52 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 2nniA1 SER 53 H -0.19 0.22 -0.45 -0.55 8.46 7.49 2nniA1 SER 53 HA -0.29 0.06 0.38 -0.75 4.49 3.88 2nniA1 SER 53 HB2 -0.30 0.12 0.11 -0.04 3.95 3.84 2nniA1 SER 53 HB3 -0.32 0.09 -0.03 -0.04 3.93 3.63 2nniA1 PHE 54 H -0.13 0.46 -0.08 -0.55 8.34 8.03 2nniA1 PHE 54 HA 0.28 0.04 0.34 -0.75 4.62 4.53 2nniA1 PHE 54 HB2 0.10 0.05 0.15 -0.04 3.15 3.41 2nniA1 PHE 54 HB3 0.25 -0.02 -0.07 -0.04 3.06 3.18 2nniA1 PHE 54 HD2 0.26 -0.05 -0.08 -0.04 7.28 7.37 2nniA1 PHE 54 HE2 0.20 -0.01 -0.11 -0.04 7.38 7.42 2nniA1 PHE 54 HZ -0.00 0.01 -0.10 -0.04 7.32 7.18 2nniA1 THR 55 H 0.09 0.61 -0.22 -0.55 8.28 8.21 2nniA1 THR 55 HA -0.22 -0.01 0.33 -0.75 4.39 3.74 2nniA1 THR 55 HB 0.00 0.12 0.10 -0.04 4.32 4.50 2nniA1 THR 55 HG23 0.04 -0.02 -0.11 -0.04 1.22 1.09 2nniA1 ASN 56 H -0.11 0.46 -0.28 -0.55 8.53 8.05 2nniA1 ASN 56 HA -0.06 0.01 0.46 -0.75 4.76 4.41 2nniA1 ASN 56 HB2 -0.24 0.17 0.15 -0.04 2.88 2.91 2nniA1 ASN 56 HB3 -0.10 -0.05 0.01 -0.04 2.79 2.61 2nniA1 ASN 56 HD21 -0.08 -0.08 -0.03 -0.04 7.03 6.81 2nniA1 ASN 56 HD22 -0.13 -0.01 -0.01 -0.04 7.74 7.54 2nniA1 PHE 57 H -0.11 0.41 -0.22 -0.55 8.34 7.87 2nniA1 PHE 57 HA -0.09 0.02 0.38 -0.75 4.62 4.17 2nniA1 PHE 57 HB2 -0.18 0.16 0.15 -0.04 3.15 3.24 2nniA1 PHE 57 HB3 -0.83 -0.02 -0.09 -0.04 3.06 2.08 2nniA1 PHE 57 HD2 0.29 -0.03 -0.08 -0.04 7.28 7.42 2nniA1 PHE 57 HE2 0.20 -0.05 -0.10 -0.04 7.38 7.39 2nniA1 PHE 57 HZ 0.10 0.02 -0.12 -0.04 7.32 7.27 2nniA1 SER 58 H -0.12 0.52 -0.19 -0.55 8.46 8.12 2nniA1 SER 58 HA -0.18 0.24 0.32 -0.75 4.49 4.11 2nniA1 SER 58 HB2 -0.03 -0.10 -0.10 -0.04 3.95 3.68 2nniA1 SER 58 HB3 -0.13 0.02 0.01 -0.04 3.93 3.79 2nniA1 LYS 59 H -0.07 0.39 -0.39 -0.55 8.42 7.79 2nniA1 LYS 59 HA -0.02 -0.00 0.46 -0.75 4.32 4.01 2nniA1 LYS 59 HB2 -0.05 0.17 0.07 -0.04 1.87 2.02 2nniA1 LYS 59 HB3 -0.03 -0.08 0.16 -0.04 1.79 1.80 2nniA1 LYS 59 HG2 0.00 -0.07 0.01 -0.04 1.46 1.36 2nniA1 LYS 59 HG3 -0.03 0.19 0.08 -0.04 1.46 1.66 2nniA1 LYS 59 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 2nniA1 LYS 59 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 2nniA1 LYS 59 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 2nniA1 LYS 59 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.93 2nniA1 VAL 60 H -0.15 0.43 -0.70 -0.55 8.24 7.28 2nniA1 VAL 60 HA -0.23 0.14 0.97 -0.75 4.13 4.26 2nniA1 VAL 60 HB -0.50 0.10 0.05 -0.04 2.12 1.73 2nniA1 VAL 60 HG13 -0.54 -0.04 0.07 -0.04 0.97 0.43 2nniA1 VAL 60 HG23 -0.10 0.04 -0.16 -0.04 0.95 0.68 2nniA1 TYR 61 H -0.12 0.10 0.14 -0.55 8.29 7.86 2nniA1 TYR 61 HA -0.05 0.10 0.81 -0.75 4.56 4.67 2nniA1 TYR 61 HB2 -0.38 0.07 -0.17 -0.04 3.06 2.54 2nniA1 TYR 61 HB3 -0.08 -0.02 0.02 -0.04 2.98 2.86 2nniA1 TYR 61 HD2 -0.26 0.04 -0.04 -0.04 7.15 6.84 2nniA1 TYR 61 HE2 -0.17 -0.03 -0.06 -0.04 6.85 6.55 2nniA1 GLY 62 H 0.00 0.31 0.20 -0.55 8.43 8.40 2nniA1 GLY 62 HA2 0.09 0.01 0.37 -0.51 4.01 3.96 2nniA1 GLY 62 HA3 0.12 0.08 0.58 -0.51 4.01 4.28 2nniA1 PRO 63 HA 0.25 0.03 0.49 -0.51 4.44 4.70 2nniA1 PRO 63 HB2 0.18 0.02 0.12 -0.04 2.28 2.56 2nniA1 PRO 63 HB3 0.17 -0.01 0.16 -0.04 2.02 2.30 2nniA1 PRO 63 HG2 0.13 0.00 0.12 -0.04 2.03 2.24 2nniA1 PRO 63 HG3 0.14 -0.00 0.14 -0.04 2.03 2.27 2nniA1 PRO 63 HD2 0.15 0.18 0.24 -0.04 3.68 4.20 2nniA1 PRO 63 HD3 0.12 0.08 0.26 -0.04 3.65 4.08 2nniA1 VAL 64 H 0.12 0.15 -0.03 -0.55 8.24 7.94 2nniA1 VAL 64 HA -0.38 0.37 1.09 -0.75 4.13 4.45 2nniA1 VAL 64 HB -0.06 0.01 0.06 -0.04 2.12 2.09 2nniA1 VAL 64 HG13 -0.63 0.01 -0.14 -0.04 0.97 0.17 2nniA1 VAL 64 HG23 0.16 -0.04 -0.11 -0.04 0.95 0.92 2nniA1 PHE 65 H -0.72 0.37 0.26 -0.55 8.34 7.70 2nniA1 PHE 65 HA -0.35 0.10 0.31 -0.75 4.62 3.93 2nniA1 PHE 65 HB2 -0.36 0.05 -0.08 -0.04 3.15 2.72 2nniA1 PHE 65 HB3 -0.14 0.23 -0.27 -0.04 3.06 2.84 2nniA1 PHE 65 HD2 -0.20 0.11 -0.54 -0.04 7.28 6.62 2nniA1 PHE 65 HE2 0.01 -0.05 -0.15 -0.04 7.38 7.14 2nniA1 PHE 65 HZ 0.01 -0.05 -0.06 -0.04 7.32 7.17 2nniA1 THR 66 H -0.17 1.08 0.27 -0.55 8.28 8.91 2nniA1 THR 66 HA -0.35 0.25 1.09 -0.75 4.39 4.63 2nniA1 THR 66 HB -0.18 0.16 0.01 -0.04 4.32 4.27 2nniA1 THR 66 HG23 -0.49 -0.07 -0.22 -0.04 1.22 0.40 2nniA1 VAL 67 H -0.30 0.58 0.39 -0.55 8.24 8.36 2nniA1 VAL 67 HA -0.03 0.21 0.78 -0.75 4.13 4.34 2nniA1 VAL 67 HB 0.26 -0.07 -0.01 -0.04 2.12 2.25 2nniA1 VAL 67 HG13 0.11 0.01 -0.22 -0.04 0.97 0.84 2nniA1 VAL 67 HG23 0.14 0.02 -0.10 -0.04 0.95 0.97 2nniA1 TYR 68 H 0.29 0.12 0.10 -0.55 8.29 8.26 2nniA1 TYR 68 HA 0.09 0.44 1.16 -0.75 4.56 5.49 2nniA1 TYR 68 HB2 0.07 -0.20 0.12 -0.04 3.06 3.00 2nniA1 TYR 68 HB3 0.09 0.22 -0.29 -0.04 2.98 2.96 2nniA1 TYR 68 HD2 0.01 0.05 -0.37 -0.04 7.15 6.79 2nniA1 TYR 68 HE2 -0.03 0.05 -0.15 -0.04 6.85 6.68 2nniA1 PHE 69 H 0.28 0.52 0.11 -0.55 8.34 8.70 2nniA1 PHE 69 HA 0.04 -0.03 0.78 -0.75 4.62 4.66 2nniA1 PHE 69 HB2 -0.00 0.07 0.17 -0.04 3.15 3.34 2nniA1 PHE 69 HB3 -0.07 0.00 0.06 -0.04 3.06 3.00 2nniA1 PHE 69 HD2 0.02 -0.04 -0.27 -0.04 7.28 6.95 2nniA1 PHE 69 HE2 0.13 -0.01 -0.12 -0.04 7.38 7.34 2nniA1 PHE 69 HZ 0.05 -0.02 -0.10 -0.04 7.32 7.21 2nniA1 GLY 70 H 0.19 0.35 0.26 -0.55 8.43 8.68 2nniA1 GLY 70 HA2 0.59 0.07 0.35 -0.51 4.01 4.51 2nniA1 GLY 70 HA3 0.43 0.01 0.53 -0.51 4.01 4.47 2nniA1 MET 71 H 0.24 0.17 0.21 -0.55 8.47 8.54 2nniA1 MET 71 HA 0.14 0.12 0.57 -0.75 4.52 4.60 2nniA1 MET 71 HB2 0.12 -0.00 0.13 -0.04 2.15 2.35 2nniA1 MET 71 HB3 0.10 0.03 0.03 -0.04 2.03 2.15 2nniA1 MET 71 HG2 0.05 -0.03 0.05 -0.04 2.63 2.65 2nniA1 MET 71 HG3 0.05 0.02 0.10 -0.04 2.56 2.69 2nniA1 MET 71 HE3 0.01 0.01 0.06 -0.04 2.10 2.14 2nniA1 ASN 72 H 0.19 0.38 -0.13 -0.55 8.53 8.42 2nniA1 ASN 72 HA 0.10 0.14 0.71 -0.75 4.76 4.95 2nniA1 ASN 72 HB2 0.07 0.03 0.17 -0.04 2.88 3.12 2nniA1 ASN 72 HB3 0.01 0.07 0.09 -0.04 2.79 2.92 2nniA1 ASN 72 HD21 0.10 0.02 0.18 -0.04 7.03 7.29 2nniA1 ASN 72 HD22 0.10 0.06 0.16 -0.04 7.74 8.01 2nniA1 PRO 73 HA -0.76 0.15 0.62 -0.51 4.44 3.94 2nniA1 PRO 73 HB2 -0.35 0.02 -0.01 -0.04 2.28 1.90 2nniA1 PRO 73 HB3 -0.34 0.03 0.03 -0.04 2.02 1.70 2nniA1 PRO 73 HG2 -0.11 -0.05 0.13 -0.04 2.03 1.96 2nniA1 PRO 73 HG3 -0.02 0.03 0.09 -0.04 2.03 2.08 2nniA1 PRO 73 HD2 0.00 0.05 0.29 -0.04 3.68 3.98 2nniA1 PRO 73 HD3 0.11 0.23 0.25 -0.04 3.65 4.20 2nniA1 ILE 74 H -0.44 0.37 0.27 -0.55 8.25 7.90 2nniA1 ILE 74 HA -0.25 0.28 0.86 -0.75 4.18 4.32 2nniA1 ILE 74 HB -0.35 -0.04 0.13 -0.04 1.89 1.58 2nniA1 ILE 74 HG12 -0.27 0.07 -0.06 -0.04 1.49 1.19 2nniA1 ILE 74 HG13 -0.27 -0.03 -0.70 -0.04 1.21 0.17 2nniA1 ILE 74 HG23 -0.33 -0.01 -0.30 -0.04 0.93 0.25 2nniA1 ILE 74 HD13 -0.88 -0.03 -0.09 -0.04 0.88 -0.17 2nniA1 VAL 75 H -0.25 0.46 0.19 -0.55 8.24 8.09 2nniA1 VAL 75 HA -0.49 0.36 1.02 -0.75 4.13 4.26 2nniA1 VAL 75 HB -0.32 0.01 -0.03 -0.04 2.12 1.74 2nniA1 VAL 75 HG13 -0.13 -0.03 0.01 -0.04 0.97 0.79 2nniA1 VAL 75 HG23 -0.72 -0.03 -0.18 -0.04 0.95 -0.02 2nniA1 VAL 76 H -0.89 0.75 0.39 -0.55 8.24 7.94 2nniA1 VAL 76 HA -0.50 0.14 0.89 -0.75 4.13 3.91 2nniA1 VAL 76 HB -1.90 0.02 0.07 -0.04 2.12 0.27 2nniA1 VAL 76 HG13 -0.65 -0.01 -0.16 -0.04 0.97 0.11 2nniA1 VAL 76 HG23 -1.13 0.02 -0.10 -0.04 0.95 -0.30 2nniA1 PHE 77 H -0.09 0.63 0.38 -0.55 8.34 8.71 2nniA1 PHE 77 HA -0.21 0.30 1.00 -0.75 4.62 4.96 2nniA1 PHE 77 HB2 -0.24 -0.09 0.11 -0.04 3.15 2.89 2nniA1 PHE 77 HB3 -0.22 -0.11 -0.25 -0.04 3.06 2.44 2nniA1 PHE 77 HD2 -0.35 -0.02 -0.15 -0.04 7.28 6.72 2nniA1 PHE 77 HE2 -1.05 0.00 -0.10 -0.04 7.38 6.19 2nniA1 PHE 77 HZ -0.20 0.00 -0.15 -0.04 7.32 6.94 2nniA1 HIS 78 H 0.14 0.73 0.34 -0.55 8.41 9.07 2nniA1 HIS 78 HA 0.07 0.08 1.01 -0.75 4.63 5.03 2nniA1 HIS 78 HB2 0.18 0.07 -0.08 -0.04 3.26 3.39 2nniA1 HIS 78 HB3 0.16 0.02 0.15 -0.04 3.20 3.49 2nniA1 HIS 78 HD2 0.12 -0.02 -0.14 -0.04 6.97 6.88 2nniA1 HIS 78 HE1 0.11 -0.01 -0.03 -0.04 7.75 7.78 2nniA1 GLY 79 H -0.26 0.16 0.05 -0.55 8.43 7.83 2nniA1 GLY 79 HA2 -0.12 0.14 0.35 -0.51 4.01 3.87 2nniA1 GLY 79 HA3 -0.02 0.16 0.71 -0.51 4.01 4.35 2nniA1 TYR 80 H 0.07 0.22 0.14 -0.55 8.29 8.16 2nniA1 TYR 80 HA -0.22 0.10 0.31 -0.75 4.56 4.00 2nniA1 TYR 80 HB2 -0.55 0.08 0.17 -0.04 3.06 2.72 2nniA1 TYR 80 HB3 -0.21 -0.05 0.15 -0.04 2.98 2.82 2nniA1 TYR 80 HD2 -0.35 0.00 -0.05 -0.04 7.15 6.71 2nniA1 TYR 80 HE2 -0.13 0.13 -0.08 -0.04 6.85 6.72 2nniA1 GLU 81 H -0.00 0.12 -0.10 -0.55 8.60 8.07 2nniA1 GLU 81 HA -0.31 0.06 0.39 -0.75 4.29 3.67 2nniA1 GLU 81 HB2 0.03 0.01 0.08 -0.04 2.09 2.17 2nniA1 GLU 81 HB3 -0.00 0.06 -0.04 -0.04 1.99 1.97 2nniA1 GLU 81 HG2 0.00 0.03 0.02 -0.04 2.34 2.36 2nniA1 GLU 81 HG3 0.07 -0.06 0.01 -0.04 2.34 2.32 2nniA1 ALA 82 H 0.01 0.20 -0.29 -0.55 8.40 7.78 2nniA1 ALA 82 HA 0.24 0.06 0.41 -0.75 4.34 4.30 2nniA1 ALA 82 HB3 0.21 0.04 -0.07 -0.04 1.41 1.55 2nniA1 VAL 83 H -0.10 0.61 -0.23 -0.55 8.24 7.97 2nniA1 VAL 83 HA -0.33 0.02 0.26 -0.75 4.13 3.32 2nniA1 VAL 83 HB -0.18 0.06 -0.07 -0.04 2.12 1.88 2nniA1 VAL 83 HG13 -0.17 -0.02 -0.20 -0.04 0.97 0.54 2nniA1 VAL 83 HG23 -0.06 0.08 -0.21 -0.04 0.95 0.72 2nniA1 LYS 84 H -0.36 0.56 -0.31 -0.55 8.42 7.76 2nniA1 LYS 84 HA -0.26 0.01 0.47 -0.75 4.32 3.79 2nniA1 LYS 84 HB2 -0.76 0.03 0.03 -0.04 1.87 1.12 2nniA1 LYS 84 HB3 -0.59 0.07 0.10 -0.04 1.79 1.32 2nniA1 LYS 84 HG2 -0.18 -0.08 -0.30 -0.04 1.46 0.85 2nniA1 LYS 84 HG3 -0.19 -0.01 -0.03 -0.04 1.46 1.19 2nniA1 LYS 84 HD2 -0.27 0.00 -0.07 -0.04 1.69 1.30 2nniA1 LYS 84 HD3 -0.34 0.01 -0.07 -0.04 1.68 1.23 2nniA1 LYS 84 HE2 -0.07 -0.02 -0.09 -0.04 2.99 2.77 2nniA1 LYS 84 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.89 2nniA1 GLU 85 H -0.16 0.72 -0.01 -0.55 8.60 8.60 2nniA1 GLU 85 HA -0.07 -0.06 0.39 -0.75 4.29 3.80 2nniA1 GLU 85 HB2 -0.02 0.03 0.15 -0.04 2.09 2.22 2nniA1 GLU 85 HB3 0.20 0.08 0.14 -0.04 1.99 2.37 2nniA1 GLU 85 HG2 0.10 0.02 -0.18 -0.04 2.34 2.24 2nniA1 GLU 85 HG3 -0.04 -0.05 0.05 -0.04 2.34 2.25 2nniA1 ALA 86 H -0.31 0.51 -0.38 -0.55 8.40 7.67 2nniA1 ALA 86 HA -0.64 0.05 0.37 -0.75 4.34 3.37 2nniA1 ALA 86 HB3 -1.80 0.01 -0.00 -0.04 1.41 -0.43 2nniA1 LEU 87 H -0.59 0.47 -0.00 -0.55 8.37 7.71 2nniA1 LEU 87 HA -0.23 0.07 0.24 -0.75 4.35 3.67 2nniA1 LEU 87 HB2 -0.23 0.13 0.08 -0.04 1.64 1.58 2nniA1 LEU 87 HB3 -0.12 -0.08 -0.24 -0.04 1.64 1.16 2nniA1 LEU 87 HG -0.49 -0.01 0.08 -0.04 1.64 1.18 2nniA1 LEU 87 HD13 -0.21 -0.03 -0.05 -0.04 0.93 0.60 2nniA1 LEU 87 HD23 -0.30 0.01 -0.02 -0.04 0.89 0.53 2nniA1 ILE 88 H -0.17 0.45 -0.22 -0.55 8.25 7.76 2nniA1 ILE 88 HA -0.01 0.04 0.83 -0.75 4.18 4.28 2nniA1 ILE 88 HB -0.09 0.22 0.19 -0.04 1.89 2.16 2nniA1 ILE 88 HG12 -0.00 -0.06 0.03 -0.04 1.49 1.41 2nniA1 ILE 88 HG13 -0.06 -0.06 -0.10 -0.04 1.21 0.95 2nniA1 ILE 88 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.73 2nniA1 ILE 88 HD13 -0.03 0.00 -0.00 -0.04 0.88 0.80 2nniA1 ASP 89 H -0.07 0.44 0.09 -0.55 8.40 8.31 2nniA1 ASP 89 HA 0.00 -0.00 0.43 -0.75 4.63 4.31 2nniA1 ASP 89 HB2 -0.02 0.38 0.28 -0.04 2.71 3.31 2nniA1 ASP 89 HB3 0.00 -0.06 0.11 -0.04 2.70 2.71 2nniA1 ASN 90 H -0.00 0.48 -0.27 -0.55 8.53 8.19 2nniA1 ASN 90 HA 0.11 0.09 0.85 -0.75 4.76 5.06 2nniA1 ASN 90 HB2 0.24 0.19 0.16 -0.04 2.88 3.43 2nniA1 ASN 90 HB3 0.37 -0.16 0.17 -0.04 2.79 3.12 2nniA1 ASN 90 HD21 0.13 -0.10 -0.05 -0.04 7.03 6.97 2nniA1 ASN 90 HD22 0.21 0.20 -0.11 -0.04 7.74 8.00 2nniA1 GLY 91 H 0.05 0.45 -0.59 -0.55 8.43 7.81 2nniA1 GLY 91 HA2 0.09 0.31 0.33 -0.51 4.01 4.23 2nniA1 GLY 91 HA3 0.08 0.00 0.36 -0.51 4.01 3.94 2nniA1 GLU 92 H 0.09 0.11 -0.12 -0.55 8.60 8.13 2nniA1 GLU 92 HA 0.10 0.05 0.40 -0.75 4.29 4.08 2nniA1 GLU 92 HB2 0.06 -0.00 0.11 -0.04 2.09 2.22 2nniA1 GLU 92 HB3 0.05 0.02 -0.03 -0.04 1.99 1.98 2nniA1 GLU 92 HG2 0.08 0.00 0.06 -0.04 2.34 2.43 2nniA1 GLU 92 HG3 0.06 0.00 0.03 -0.04 2.34 2.39 2nniA1 GLU 93 H 0.08 0.21 -0.06 -0.55 8.60 8.27 2nniA1 GLU 93 HA -0.06 -0.03 0.47 -0.75 4.29 3.92 2nniA1 GLU 93 HB2 -0.04 0.15 0.07 -0.04 2.09 2.23 2nniA1 GLU 93 HB3 -0.18 -0.05 0.09 -0.04 1.99 1.80 2nniA1 GLU 93 HG2 -0.01 0.02 0.03 -0.04 2.34 2.33 2nniA1 GLU 93 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.26 2nniA1 PHE 94 H 0.22 0.49 -0.33 -0.55 8.34 8.16 2nniA1 PHE 94 HA -0.03 0.11 0.77 -0.75 4.62 4.71 2nniA1 PHE 94 HB2 -0.05 0.16 -0.15 -0.04 3.15 3.07 2nniA1 PHE 94 HB3 -0.04 -0.06 0.02 -0.04 3.06 2.94 2nniA1 PHE 94 HD2 -0.13 0.10 -0.12 -0.04 7.28 7.09 2nniA1 PHE 94 HE2 -0.09 0.01 -0.12 -0.04 7.38 7.14 2nniA1 PHE 94 HZ -0.17 0.01 -0.16 -0.04 7.32 6.96 2nniA1 SER 95 H 0.01 0.37 -0.23 -0.55 8.46 8.06 2nniA1 SER 95 HA -0.09 0.11 0.58 -0.75 4.49 4.34 2nniA1 SER 95 HB2 -0.09 -0.04 0.10 -0.04 3.95 3.88 2nniA1 SER 95 HB3 0.10 -0.06 0.02 -0.04 3.93 3.95 2nniA1 GLY 96 H -0.17 0.20 -0.39 -0.55 8.43 7.53 2nniA1 GLY 96 HA2 -0.43 0.00 0.73 -0.51 4.01 3.80 2nniA1 GLY 96 HA3 -0.23 0.07 0.22 -0.51 4.01 3.57 2nniA1 ARG 97 H -0.36 0.10 0.11 -0.55 8.46 7.75 2nniA1 ARG 97 HA -0.29 0.16 0.76 -0.75 4.34 4.21 2nniA1 ARG 97 HB2 -0.31 0.06 0.08 -0.04 1.90 1.68 2nniA1 ARG 97 HB3 -0.22 -0.02 0.06 -0.04 1.80 1.58 2nniA1 ARG 97 HG2 -0.09 -0.13 -0.09 -0.04 1.67 1.33 2nniA1 ARG 97 HG3 -0.09 0.29 -0.41 -0.04 1.67 1.41 2nniA1 ARG 97 HD2 -0.08 0.58 0.15 -0.04 3.22 3.84 2nniA1 ARG 97 HD3 -0.03 -0.21 -0.06 -0.04 3.22 2.88 2nniA1 GLY 98 H -0.07 0.23 -0.10 -0.55 8.43 7.95 2nniA1 GLY 98 HA2 -0.06 -0.02 0.25 -0.51 4.01 3.67 2nniA1 GLY 98 HA3 -0.04 0.15 0.10 -0.51 4.01 3.71 2nniA1 ASN 99 H -0.05 0.08 0.16 -0.55 8.53 8.18 2nniA1 ASN 99 HA -0.03 0.21 0.91 -0.75 4.76 5.10 2nniA1 ASN 99 HB2 -0.04 0.15 0.02 -0.04 2.88 2.97 2nniA1 ASN 99 HB3 -0.02 -0.08 0.02 -0.04 2.79 2.67 2nniA1 ASN 99 HD21 -0.02 -0.11 0.02 -0.04 7.03 6.88 2nniA1 ASN 99 HD22 -0.06 0.19 -0.09 -0.04 7.74 7.74 2nniA1 SER 100 H -0.01 0.15 0.16 -0.55 8.46 8.21 2nniA1 SER 100 HA 0.00 0.20 0.51 -0.75 4.49 4.45 2nniA1 SER 100 HB2 0.01 -0.01 0.12 -0.04 3.95 4.03 2nniA1 SER 100 HB3 0.00 0.30 -0.06 -0.04 3.93 4.13 2nniA1 PRO 101 HA 0.02 0.05 0.42 -0.51 4.44 4.42 2nniA1 PRO 101 HB2 0.02 0.03 0.12 -0.04 2.28 2.41 2nniA1 PRO 101 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 2nniA1 PRO 101 HG2 0.04 0.26 0.19 -0.04 2.03 2.48 2nniA1 PRO 101 HG3 0.03 0.00 0.14 -0.04 2.03 2.16 2nniA1 PRO 101 HD2 0.02 0.15 0.29 -0.04 3.68 4.10 2nniA1 PRO 101 HD3 0.02 0.19 0.29 -0.04 3.65 4.10 2nniA1 ILE 102 H 0.00 0.17 -0.15 -0.55 8.25 7.73 2nniA1 ILE 102 HA -0.03 0.11 0.43 -0.75 4.18 3.94 2nniA1 ILE 102 HB -0.01 -0.05 0.07 -0.04 1.89 1.86 2nniA1 ILE 102 HG12 -0.00 -0.04 0.01 -0.04 1.49 1.42 2nniA1 ILE 102 HG13 -0.01 0.09 -0.03 -0.04 1.21 1.22 2nniA1 ILE 102 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.74 2nniA1 ILE 102 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.70 2nniA1 SER 103 H 0.00 0.12 -0.09 -0.55 8.46 7.95 2nniA1 SER 103 HA 0.01 0.04 0.33 -0.75 4.49 4.13 2nniA1 SER 103 HB2 0.00 -0.01 0.10 -0.04 3.95 4.00 2nniA1 SER 103 HB3 0.00 0.02 -0.01 -0.04 3.93 3.90 2nniA1 GLN 104 H 0.01 0.55 -0.39 -0.55 8.47 8.09 2nniA1 GLN 104 HA 0.01 -0.06 0.47 -0.75 4.36 4.03 2nniA1 GLN 104 HB2 0.01 0.14 0.11 -0.04 2.15 2.37 2nniA1 GLN 104 HB3 0.01 -0.02 -0.07 -0.04 2.02 1.91 2nniA1 GLN 104 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 2nniA1 GLN 104 HG3 0.01 -0.00 -0.09 -0.04 2.39 2.26 2nniA1 GLN 104 HE21 -0.01 0.04 -0.06 -0.04 6.97 6.89 2nniA1 GLN 104 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.60 2nniA1 ARG 105 H 0.01 0.50 0.01 -0.55 8.46 8.43 2nniA1 ARG 105 HA 0.03 0.03 0.41 -0.75 4.34 4.06 2nniA1 ARG 105 HB2 0.02 0.10 0.19 -0.04 1.90 2.17 2nniA1 ARG 105 HB3 0.02 0.02 0.04 -0.04 1.80 1.83 2nniA1 ARG 105 HG2 0.07 -0.00 0.10 -0.04 1.67 1.80 2nniA1 ARG 105 HG3 0.05 -0.03 0.07 -0.04 1.67 1.72 2nniA1 ARG 105 HD2 0.14 -0.02 -0.00 -0.04 3.22 3.30 2nniA1 ARG 105 HD3 0.10 -0.04 0.01 -0.04 3.22 3.25 2nniA1 ILE 106 H 0.02 0.24 -0.56 -0.55 8.25 7.40 2nniA1 ILE 106 HA 0.03 0.11 0.69 -0.75 4.18 4.26 2nniA1 ILE 106 HB 0.03 0.02 0.11 -0.04 1.89 2.01 2nniA1 ILE 106 HG12 0.01 0.14 -0.09 -0.04 1.49 1.51 2nniA1 ILE 106 HG13 0.02 -0.05 -0.11 -0.04 1.21 1.03 2nniA1 ILE 106 HG23 0.05 -0.02 -0.14 -0.04 0.93 0.78 2nniA1 ILE 106 HD13 0.02 -0.00 -0.10 -0.04 0.88 0.76 2nniA1 THR 107 H 0.03 0.42 0.12 -0.55 8.28 8.30 2nniA1 THR 107 HA 0.04 0.15 0.64 -0.75 4.39 4.47 2nniA1 THR 107 HB 0.04 0.08 0.05 -0.04 4.32 4.45 2nniA1 THR 107 HG23 0.05 -0.02 0.02 -0.04 1.22 1.23 2nniA1 LYS 108 H 0.03 0.62 0.17 -0.55 8.42 8.69 2nniA1 LYS 108 HA 0.02 0.11 0.31 -0.75 4.32 4.02 2nniA1 LYS 108 HB2 0.03 0.14 0.27 -0.04 1.87 2.26 2nniA1 LYS 108 HB3 0.02 -0.07 0.16 -0.04 1.79 1.86 2nniA1 LYS 108 HG2 0.03 0.02 -0.14 -0.04 1.46 1.32 2nniA1 LYS 108 HG3 0.03 0.06 -0.74 -0.04 1.46 0.77 2nniA1 LYS 108 HD2 0.03 -0.03 -0.07 -0.04 1.69 1.58 2nniA1 LYS 108 HD3 0.02 -0.07 -0.04 -0.04 1.68 1.56 2nniA1 LYS 108 HE2 0.03 0.08 -0.09 -0.04 2.99 2.97 2nniA1 LYS 108 HE3 0.02 -0.08 -0.04 -0.04 2.99 2.85 2nniA1 GLY 109 H 0.02 0.07 -0.19 -0.55 8.43 7.78 2nniA1 GLY 109 HA2 0.02 0.04 0.07 -0.51 4.01 3.63 2nniA1 GLY 109 HA3 0.02 0.08 0.37 -0.51 4.01 3.97 2nniA1 LEU 110 H 0.03 0.26 -0.69 -0.55 8.37 7.43 2nniA1 LEU 110 HA 0.03 0.10 0.62 -0.75 4.35 4.34 2nniA1 LEU 110 HB2 0.03 0.28 0.09 -0.04 1.64 1.99 2nniA1 LEU 110 HB3 0.03 -0.13 0.01 -0.04 1.64 1.50 2nniA1 LEU 110 HG 0.02 0.14 -0.13 -0.04 1.64 1.64 2nniA1 LEU 110 HD13 0.02 0.02 -0.02 -0.04 0.93 0.92 2nniA1 LEU 110 HD23 0.02 -0.03 -0.10 -0.04 0.89 0.74 2nniA1 GLY 111 H 0.03 0.10 0.17 -0.55 8.43 8.19 2nniA1 GLY 111 HA2 0.05 0.02 0.30 -0.51 4.01 3.86 2nniA1 GLY 111 HA3 0.06 0.11 0.55 -0.51 4.01 4.22 2nniA1 ILE 112 H 0.09 0.04 0.11 -0.55 8.25 7.94 2nniA1 ILE 112 HA 0.22 0.26 0.85 -0.75 4.18 4.75 2nniA1 ILE 112 HB 0.13 -0.00 -0.08 -0.04 1.89 1.89 2nniA1 ILE 112 HG12 0.22 0.07 -0.31 -0.04 1.49 1.43 2nniA1 ILE 112 HG13 0.16 0.02 -0.04 -0.04 1.21 1.31 2nniA1 ILE 112 HG23 0.08 -0.00 0.03 -0.04 0.93 1.00 2nniA1 ILE 112 HD13 0.07 0.01 -0.08 -0.04 0.88 0.84 2nniA1 ILE 113 H 0.10 -0.03 0.09 -0.55 8.25 7.86 2nniA1 ILE 113 HA 0.12 0.13 0.32 -0.75 4.18 3.99 2nniA1 ILE 113 HB 0.06 -0.08 0.09 -0.04 1.89 1.92 2nniA1 ILE 113 HG12 0.07 0.06 0.02 -0.04 1.49 1.59 2nniA1 ILE 113 HG13 0.06 -0.16 0.09 -0.04 1.21 1.17 2nniA1 ILE 113 HG23 0.05 0.03 -0.11 -0.04 0.93 0.86 2nniA1 ILE 113 HD13 0.05 0.03 0.02 -0.04 0.88 0.93 2nniA1 SER 114 H 0.06 -0.02 -0.19 -0.55 8.46 7.76 2nniA1 SER 114 HA -0.02 0.30 0.67 -0.75 4.49 4.70 2nniA1 SER 114 HB2 0.03 -0.05 0.00 -0.04 3.95 3.89 2nniA1 SER 114 HB3 0.01 -0.07 -0.16 -0.04 3.93 3.67 2nniA1 SER 115 H 0.08 -0.02 -0.61 -0.55 8.46 7.37 2nniA1 SER 115 HA 0.02 0.05 0.34 -0.75 4.49 4.14 2nniA1 SER 115 HB2 0.11 -0.15 0.01 -0.04 3.95 3.89 2nniA1 SER 115 HB3 0.08 0.13 -0.15 -0.04 3.93 3.95 2nniA1 ASN 116 H 0.03 0.17 0.19 -0.55 8.53 8.38 2nniA1 ASN 116 HA -0.25 0.22 0.66 -0.75 4.76 4.63 2nniA1 ASN 116 HB2 -0.08 0.00 -0.01 -0.04 2.88 2.75 2nniA1 ASN 116 HB3 -0.11 -0.11 0.13 -0.04 2.79 2.67 2nniA1 ASN 116 HD21 -0.18 0.26 0.06 -0.04 7.03 7.13 2nniA1 ASN 116 HD22 -0.11 -0.06 -0.11 -0.04 7.74 7.42 2nniA1 GLY 117 H -0.03 0.21 0.15 -0.55 8.43 8.21 2nniA1 GLY 117 HA2 0.09 0.10 0.37 -0.51 4.01 4.06 2nniA1 GLY 117 HA3 0.05 0.05 0.42 -0.51 4.01 4.02 2nniA1 LYS 118 H 0.07 0.17 0.21 -0.55 8.42 8.32 2nniA1 LYS 118 HA 0.09 0.04 0.38 -0.75 4.32 4.08 2nniA1 LYS 118 HB2 0.05 0.03 0.16 -0.04 1.87 2.07 2nniA1 LYS 118 HB3 0.04 0.01 0.20 -0.04 1.79 2.00 2nniA1 LYS 118 HG2 0.02 0.03 -0.26 -0.04 1.46 1.21 2nniA1 LYS 118 HG3 0.04 -0.04 0.00 -0.04 1.46 1.42 2nniA1 LYS 118 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 2nniA1 LYS 118 HD3 0.02 0.03 0.02 -0.04 1.68 1.72 2nniA1 LYS 118 HE2 0.02 0.07 -0.02 -0.04 2.99 3.02 2nniA1 LYS 118 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.92 2nniA1 ARG 119 H 0.07 0.17 -0.06 -0.55 8.46 8.08 2nniA1 ARG 119 HA -0.00 -0.02 0.36 -0.75 4.34 3.92 2nniA1 ARG 119 HB2 0.02 -0.01 0.13 -0.04 1.90 1.99 2nniA1 ARG 119 HB3 0.06 0.11 0.12 -0.04 1.80 2.05 2nniA1 ARG 119 HG2 0.06 0.12 -0.12 -0.04 1.67 1.69 2nniA1 ARG 119 HG3 -0.01 -0.11 0.14 -0.04 1.67 1.65 2nniA1 ARG 119 HD2 0.00 -0.09 0.09 -0.04 3.22 3.18 2nniA1 ARG 119 HD3 -0.02 -0.04 0.07 -0.04 3.22 3.20 2nniA1 TRP 120 H 0.28 0.42 -0.59 -0.55 7.97 7.53 2nniA1 TRP 120 HA 0.00 0.11 0.47 -0.75 4.62 4.45 2nniA1 TRP 120 HB2 -0.01 -0.00 -0.41 -0.04 3.23 2.77 2nniA1 TRP 120 HB3 -0.00 0.06 -0.09 -0.04 3.23 3.16 2nniA1 TRP 120 HD1 0.01 0.12 -0.01 -0.04 7.22 7.30 2nniA1 TRP 120 HE1 0.00 0.01 -0.04 -0.04 10.20 10.13 2nniA1 TRP 120 HE3 0.00 -0.11 -0.01 -0.04 7.59 7.43 2nniA1 TRP 120 HZ2 -0.00 0.03 0.03 -0.04 7.44 7.45 2nniA1 TRP 120 HZ3 0.01 -0.09 0.00 -0.04 7.13 7.01 2nniA1 TRP 120 HH2 0.01 0.08 -0.05 -0.04 7.19 7.20 2nniA1 LYS 121 H 0.31 0.44 0.00 -0.55 8.42 8.61 2nniA1 LYS 121 HA -0.58 0.04 0.33 -0.75 4.32 3.35 2nniA1 LYS 121 HB2 0.06 0.05 0.11 -0.04 1.87 2.05 2nniA1 LYS 121 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.70 2nniA1 LYS 121 HG2 0.14 0.04 0.04 -0.04 1.46 1.63 2nniA1 LYS 121 HG3 0.41 0.09 -0.01 -0.04 1.46 1.91 2nniA1 LYS 121 HD2 0.11 -0.05 -0.05 -0.04 1.69 1.67 2nniA1 LYS 121 HD3 0.08 -0.00 -0.01 -0.04 1.68 1.71 2nniA1 LYS 121 HE2 0.23 0.03 -0.00 -0.04 2.99 3.21 2nniA1 LYS 121 HE3 0.26 -0.01 -0.03 -0.04 2.99 3.16 2nniA1 GLU 122 H -0.01 0.51 -0.28 -0.55 8.60 8.28 2nniA1 GLU 122 HA 0.05 0.05 0.51 -0.75 4.29 4.15 2nniA1 GLU 122 HB2 -0.03 0.14 0.09 -0.04 2.09 2.26 2nniA1 GLU 122 HB3 -0.02 -0.05 -0.05 -0.04 1.99 1.82 2nniA1 GLU 122 HG2 0.15 -0.01 0.04 -0.04 2.34 2.48 2nniA1 GLU 122 HG3 0.05 -0.00 0.00 -0.04 2.34 2.35 2nniA1 ILE 123 H -0.06 0.47 -0.12 -0.55 8.25 7.99 2nniA1 ILE 123 HA 0.06 0.00 0.51 -0.75 4.18 4.00 2nniA1 ILE 123 HB 0.02 0.21 0.21 -0.04 1.89 2.28 2nniA1 ILE 123 HG12 -0.22 -0.05 0.09 -0.04 1.49 1.27 2nniA1 ILE 123 HG13 -0.04 0.08 0.08 -0.04 1.21 1.29 2nniA1 ILE 123 HG23 0.15 -0.05 -0.20 -0.04 0.93 0.79 2nniA1 ILE 123 HD13 -0.16 -0.04 -0.06 -0.04 0.88 0.58 2nniA1 ARG 124 H -0.25 0.80 -0.02 -0.55 8.46 8.43 2nniA1 ARG 124 HA -0.05 0.02 0.45 -0.75 4.34 4.01 2nniA1 ARG 124 HB2 -0.77 0.06 0.02 -0.04 1.90 1.17 2nniA1 ARG 124 HB3 -0.75 0.04 0.04 -0.04 1.80 1.09 2nniA1 ARG 124 HG2 -0.23 -0.06 -0.20 -0.04 1.67 1.13 2nniA1 ARG 124 HG3 -0.15 -0.04 -0.00 -0.04 1.67 1.44 2nniA1 ARG 124 HD2 -0.64 0.05 -0.03 -0.04 3.22 2.55 2nniA1 ARG 124 HD3 -0.86 -0.03 -0.04 -0.04 3.22 2.26 2nniA1 ARG 125 H -0.14 0.55 -0.10 -0.55 8.46 8.22 2nniA1 ARG 125 HA -0.07 0.01 0.38 -0.75 4.34 3.91 2nniA1 ARG 125 HB2 -0.08 0.06 0.16 -0.04 1.90 2.00 2nniA1 ARG 125 HB3 0.02 0.07 0.16 -0.04 1.80 2.01 2nniA1 ARG 125 HG2 0.01 -0.00 -0.13 -0.04 1.67 1.51 2nniA1 ARG 125 HG3 -0.03 -0.06 0.06 -0.04 1.67 1.60 2nniA1 ARG 125 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 2nniA1 ARG 125 HD3 -0.03 0.03 0.01 -0.04 3.22 3.19 2nniA1 PHE 126 H 0.26 0.40 -0.35 -0.55 8.34 8.11 2nniA1 PHE 126 HA -0.00 0.03 0.48 -0.75 4.62 4.38 2nniA1 PHE 126 HB2 0.13 -0.03 0.11 -0.04 3.15 3.31 2nniA1 PHE 126 HB3 0.31 0.12 0.18 -0.04 3.06 3.62 2nniA1 PHE 126 HD2 -0.01 0.05 -0.13 -0.04 7.28 7.14 2nniA1 PHE 126 HE2 -0.30 0.07 -0.14 -0.04 7.38 6.97 2nniA1 PHE 126 HZ -0.27 -0.03 -0.24 -0.04 7.32 6.74 2nniA1 SER 127 H 0.29 0.47 -0.25 -0.55 8.46 8.42 2nniA1 SER 127 HA 0.25 0.01 0.43 -0.75 4.49 4.43 2nniA1 SER 127 HB2 0.14 0.07 0.22 -0.04 3.95 4.34 2nniA1 SER 127 HB3 0.21 -0.07 -0.01 -0.04 3.93 4.02 2nniA1 LEU 128 H 0.01 0.91 0.05 -0.55 8.37 8.79 2nniA1 LEU 128 HA -0.01 0.08 0.42 -0.75 4.35 4.08 2nniA1 LEU 128 HB2 -0.05 0.06 0.12 -0.04 1.64 1.73 2nniA1 LEU 128 HB3 -0.04 -0.07 -0.04 -0.04 1.64 1.45 2nniA1 LEU 128 HG -0.05 0.10 0.00 -0.04 1.64 1.64 2nniA1 LEU 128 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.78 2nniA1 LEU 128 HD23 -0.01 -0.04 0.05 -0.04 0.89 0.85 2nniA1 THR 129 H -0.09 0.44 -0.21 -0.55 8.28 7.87 2nniA1 THR 129 HA -0.07 0.04 0.55 -0.75 4.39 4.16 2nniA1 THR 129 HB -0.08 -0.07 0.09 -0.04 4.32 4.22 2nniA1 THR 129 HG23 -0.06 0.07 0.07 -0.04 1.22 1.26 2nniA1 THR 130 H -0.28 0.44 -0.19 -0.55 8.28 7.70 2nniA1 THR 130 HA -0.22 0.14 0.54 -0.75 4.39 4.10 2nniA1 THR 130 HB -0.93 -0.01 0.14 -0.04 4.32 3.47 2nniA1 THR 130 HG23 -0.32 0.02 0.11 -0.04 1.22 1.00 2nniA1 LEU 131 H -0.04 0.29 -0.59 -0.55 8.37 7.47 2nniA1 LEU 131 HA 0.03 0.14 0.72 -0.75 4.35 4.49 2nniA1 LEU 131 HB2 0.00 0.17 0.10 -0.04 1.64 1.87 2nniA1 LEU 131 HB3 -0.02 -0.18 0.17 -0.04 1.64 1.57 2nniA1 LEU 131 HG 0.16 0.10 -0.04 -0.04 1.64 1.82 2nniA1 LEU 131 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.76 2nniA1 LEU 131 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.77 2nniA1 ARG 132 H -0.04 0.34 -0.39 -0.55 8.46 7.81 2nniA1 ARG 132 HA -0.05 0.07 0.56 -0.75 4.34 4.18 2nniA1 ARG 132 HB2 -0.01 -0.06 0.14 -0.04 1.90 1.93 2nniA1 ARG 132 HB3 -0.00 -0.11 0.14 -0.04 1.80 1.78 2nniA1 ARG 132 HG2 -0.03 0.00 0.09 -0.04 1.67 1.69 2nniA1 ARG 132 HG3 -0.05 0.21 0.27 -0.04 1.67 2.06 2nniA1 ARG 132 HD2 -0.03 -0.01 0.07 -0.04 3.22 3.21 2nniA1 ARG 132 HD3 -0.02 0.04 0.10 -0.04 3.22 3.30 2nniA1 ASN 133 H -0.07 0.16 0.17 -0.55 8.53 8.24 2nniA1 ASN 133 HA -0.20 -0.00 0.34 -0.75 4.76 4.14 2nniA1 ASN 133 HB2 -0.14 0.04 0.17 -0.04 2.88 2.91 2nniA1 ASN 133 HB3 -0.12 0.05 0.09 -0.04 2.79 2.77 2nniA1 ASN 133 HD21 -0.45 -0.02 0.02 -0.04 7.03 6.54 2nniA1 ASN 133 HD22 -0.14 0.07 -0.02 -0.04 7.74 7.61 2nniA1 PHE 134 H 0.06 -0.03 -0.50 -0.55 8.34 7.31 2nniA1 PHE 134 HA -0.02 0.22 0.85 -0.75 4.62 4.91 2nniA1 PHE 134 HB2 -0.03 -0.05 -0.01 -0.04 3.15 3.01 2nniA1 PHE 134 HB3 -0.03 0.10 0.07 -0.04 3.06 3.16 2nniA1 PHE 134 HD2 -0.03 0.10 -0.05 -0.04 7.28 7.26 2nniA1 PHE 134 HE2 -0.02 0.03 0.03 -0.04 7.38 7.38 2nniA1 PHE 134 HZ -0.02 -0.02 0.02 -0.04 7.32 7.26 2nniA1 GLY 135 H 0.02 0.15 -0.12 -0.55 8.43 7.92 2nniA1 GLY 135 HA2 -0.00 -0.03 0.29 -0.51 4.01 3.75 2nniA1 GLY 135 HA3 -0.04 0.11 0.36 -0.51 4.01 3.94 2nniA1 MET 136 H 0.02 0.09 -0.79 -0.55 8.47 7.25 2nniA1 MET 136 HA -0.01 0.17 0.97 -0.75 4.52 4.90 2nniA1 MET 136 HB2 0.03 0.07 -0.14 -0.04 2.15 2.06 2nniA1 MET 136 HB3 0.05 -0.10 -0.12 -0.04 2.03 1.81 2nniA1 MET 136 HG2 0.03 0.14 -0.23 -0.04 2.63 2.52 2nniA1 MET 136 HG3 0.01 -0.03 -0.21 -0.04 2.56 2.29 2nniA1 MET 136 HE3 0.03 0.01 0.05 -0.04 2.10 2.15 2nniA1 GLY 137 H 0.06 0.49 0.07 -0.55 8.43 8.50 2nniA1 GLY 137 HA2 0.03 -0.04 0.29 -0.51 4.01 3.79 2nniA1 GLY 137 HA3 0.04 0.45 1.00 -0.51 4.01 4.99 2nniA1 LYS 138 H 0.04 0.18 0.15 -0.55 8.42 8.24 2nniA1 LYS 138 HA 0.08 0.05 0.43 -0.75 4.32 4.12 2nniA1 LYS 138 HB2 0.04 0.02 0.12 -0.04 1.87 2.01 2nniA1 LYS 138 HB3 0.04 -0.03 0.06 -0.04 1.79 1.82 2nniA1 LYS 138 HG2 0.01 -0.00 0.06 -0.04 1.46 1.48 2nniA1 LYS 138 HG3 0.02 0.01 0.11 -0.04 1.46 1.56 2nniA1 LYS 138 HD2 0.01 0.03 0.04 -0.04 1.69 1.72 2nniA1 LYS 138 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 2nniA1 LYS 138 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2nniA1 LYS 138 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 2nniA1 ARG 139 H 0.06 0.17 -0.22 -0.55 8.46 7.92 2nniA1 ARG 139 HA 0.07 0.03 0.73 -0.75 4.34 4.41 2nniA1 ARG 139 HB2 0.02 -0.05 0.05 -0.04 1.90 1.88 2nniA1 ARG 139 HB3 0.02 0.11 0.12 -0.04 1.80 2.00 2nniA1 ARG 139 HG2 -0.02 0.20 -0.28 -0.04 1.67 1.52 2nniA1 ARG 139 HG3 0.00 -0.09 -0.03 -0.04 1.67 1.51 2nniA1 ARG 139 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 2nniA1 ARG 139 HD3 0.00 0.10 -0.02 -0.04 3.22 3.27 2nniA1 SER 140 H 0.00 0.09 0.20 -0.55 8.46 8.21 2nniA1 SER 140 HA -0.44 0.34 0.53 -0.75 4.49 4.16 2nniA1 SER 140 HB2 -0.89 -0.02 0.19 -0.04 3.95 3.19 2nniA1 SER 140 HB3 -1.00 0.07 0.16 -0.04 3.93 3.13 2nniA1 ILE 141 H -0.28 0.53 0.33 -0.55 8.25 8.27 2nniA1 ILE 141 HA -0.09 0.20 0.45 -0.75 4.18 3.99 2nniA1 ILE 141 HB -0.15 -0.11 0.10 -0.04 1.89 1.70 2nniA1 ILE 141 HG12 -0.06 0.06 -0.03 -0.04 1.49 1.42 2nniA1 ILE 141 HG13 -0.11 0.10 -0.08 -0.04 1.21 1.07 2nniA1 ILE 141 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.69 2nniA1 ILE 141 HD13 -0.06 0.00 -0.19 -0.04 0.88 0.59 2nniA1 GLU 142 H -0.21 0.14 -0.01 -0.55 8.60 7.97 2nniA1 GLU 142 HA -0.11 0.05 0.35 -0.75 4.29 3.82 2nniA1 GLU 142 HB2 -0.14 0.02 0.13 -0.04 2.09 2.05 2nniA1 GLU 142 HB3 -0.16 0.02 0.06 -0.04 1.99 1.88 2nniA1 GLU 142 HG2 -0.06 0.08 -0.18 -0.04 2.34 2.14 2nniA1 GLU 142 HG3 -0.07 0.00 0.07 -0.04 2.34 2.30 2nniA1 ASP 143 H -0.12 0.17 -0.52 -0.55 8.40 7.38 2nniA1 ASP 143 HA -0.05 0.02 0.40 -0.75 4.63 4.25 2nniA1 ASP 143 HB2 -0.04 -0.08 0.06 -0.04 2.71 2.60 2nniA1 ASP 143 HB3 -0.05 0.32 -0.01 -0.04 2.70 2.92 2nniA1 ARG 144 H -0.07 0.43 -0.26 -0.55 8.46 8.00 2nniA1 ARG 144 HA -0.02 0.05 0.47 -0.75 4.34 4.09 2nniA1 ARG 144 HB2 -0.04 0.09 0.15 -0.04 1.90 2.05 2nniA1 ARG 144 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.71 2nniA1 ARG 144 HG2 -0.01 0.09 -0.01 -0.04 1.67 1.70 2nniA1 ARG 144 HG3 -0.03 -0.05 -0.02 -0.04 1.67 1.53 2nniA1 ARG 144 HD2 -0.06 -0.22 0.15 -0.04 3.22 3.05 2nniA1 ARG 144 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.06 2nniA1 VAL 145 H -0.08 0.48 -0.07 -0.55 8.24 8.02 2nniA1 VAL 145 HA -0.11 0.04 0.42 -0.75 4.13 3.72 2nniA1 VAL 145 HB -0.15 0.05 0.13 -0.04 2.12 2.11 2nniA1 VAL 145 HG13 -0.43 -0.01 -0.14 -0.04 0.97 0.35 2nniA1 VAL 145 HG23 -0.11 0.05 -0.07 -0.04 0.95 0.78 2nniA1 GLN 146 H -0.08 0.85 0.05 -0.55 8.47 8.75 2nniA1 GLN 146 HA -0.05 0.01 0.34 -0.75 4.36 3.91 2nniA1 GLN 146 HB2 -0.03 0.03 0.13 -0.04 2.15 2.24 2nniA1 GLN 146 HB3 -0.01 0.01 -0.04 -0.04 2.02 1.94 2nniA1 GLN 146 HG2 -0.02 0.10 0.05 -0.04 2.40 2.49 2nniA1 GLN 146 HG3 -0.05 -0.00 0.07 -0.04 2.39 2.37 2nniA1 GLN 146 HE21 0.01 -0.07 -0.09 -0.04 6.97 6.77 2nniA1 GLN 146 HE22 0.01 0.53 0.03 -0.04 7.69 8.21 2nniA1 GLU 147 H -0.01 0.51 -0.30 -0.55 8.60 8.25 2nniA1 GLU 147 HA 0.01 0.03 0.42 -0.75 4.29 4.00 2nniA1 GLU 147 HB2 -0.02 0.03 0.13 -0.04 2.09 2.19 2nniA1 GLU 147 HB3 0.00 0.13 0.15 -0.04 1.99 2.23 2nniA1 GLU 147 HG2 0.03 -0.05 -0.30 -0.04 2.34 1.97 2nniA1 GLU 147 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.31 2nniA1 GLU 148 H 0.04 0.48 -0.27 -0.55 8.60 8.31 2nniA1 GLU 148 HA 0.11 -0.03 0.45 -0.75 4.29 4.07 2nniA1 GLU 148 HB2 0.12 0.14 0.14 -0.04 2.09 2.44 2nniA1 GLU 148 HB3 0.22 0.09 0.16 -0.04 1.99 2.41 2nniA1 GLU 148 HG2 0.33 0.07 0.00 -0.04 2.34 2.70 2nniA1 GLU 148 HG3 0.36 -0.08 -0.12 -0.04 2.34 2.46 2nniA1 ALA 149 H 0.09 0.74 0.00 -0.55 8.40 8.69 2nniA1 ALA 149 HA 0.54 -0.04 0.31 -0.75 4.34 4.40 2nniA1 ALA 149 HB3 0.06 0.03 -0.02 -0.04 1.41 1.44 2nniA1 HIS 150 H 0.20 0.28 -0.94 -0.55 8.41 7.40 2nniA1 HIS 150 HA 0.05 0.06 0.45 -0.75 4.63 4.44 2nniA1 HIS 150 HB2 0.02 0.04 0.12 -0.04 3.26 3.41 2nniA1 HIS 150 HB3 0.02 0.35 0.28 -0.04 3.20 3.81 2nniA1 HIS 150 HD2 0.00 -0.03 -0.08 -0.04 6.97 6.82 2nniA1 HIS 150 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 2nniA1 CYS 151 H 0.14 0.44 0.16 -0.55 8.50 8.69 2nniA1 CYS 151 HA -0.05 -0.01 0.42 -0.75 4.58 4.18 2nniA1 CYS 151 HB2 -0.03 0.06 0.08 -0.04 2.97 3.05 2nniA1 CYS 151 HB3 -0.16 -0.09 0.10 -0.04 2.97 2.78 2nniA1 LEU 152 H 0.12 0.63 -0.41 -0.55 8.37 8.16 2nniA1 LEU 152 HA 0.06 -0.02 0.37 -0.75 4.35 4.01 2nniA1 LEU 152 HB2 0.03 -0.02 -0.01 -0.04 1.64 1.60 2nniA1 LEU 152 HB3 0.08 0.18 0.06 -0.04 1.64 1.93 2nniA1 LEU 152 HG -0.14 0.01 -0.27 -0.04 1.64 1.20 2nniA1 LEU 152 HD13 -0.24 -0.04 -0.10 -0.04 0.93 0.51 2nniA1 LEU 152 HD23 -0.30 0.00 -0.06 -0.04 0.89 0.48 2nniA1 VAL 153 H 0.04 0.53 -0.09 -0.55 8.24 8.17 2nniA1 VAL 153 HA 0.18 -0.02 0.33 -0.75 4.13 3.86 2nniA1 VAL 153 HB -0.04 0.12 0.18 -0.04 2.12 2.34 2nniA1 VAL 153 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 2nniA1 VAL 153 HG23 0.12 0.06 0.02 -0.04 0.95 1.11 2nniA1 GLU 154 H -0.09 0.43 -0.36 -0.55 8.60 8.03 2nniA1 GLU 154 HA -0.01 0.05 0.49 -0.75 4.29 4.07 2nniA1 GLU 154 HB2 -0.16 0.07 0.13 -0.04 2.09 2.10 2nniA1 GLU 154 HB3 -0.02 -0.04 -0.00 -0.04 1.99 1.89 2nniA1 GLU 154 HG2 -0.14 -0.02 -0.02 -0.04 2.34 2.13 2nniA1 GLU 154 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.25 2nniA1 GLU 155 H 0.04 0.62 -0.01 -0.55 8.60 8.70 2nniA1 GLU 155 HA 0.03 -0.02 0.46 -0.75 4.29 4.01 2nniA1 GLU 155 HB2 -0.02 0.18 0.22 -0.04 2.09 2.43 2nniA1 GLU 155 HB3 -0.09 -0.08 -0.03 -0.04 1.99 1.76 2nniA1 GLU 155 HG2 0.28 0.06 0.08 -0.04 2.34 2.72 2nniA1 GLU 155 HG3 0.05 -0.06 0.02 -0.04 2.34 2.32 2nniA1 LEU 156 H -0.10 0.59 -0.20 -0.55 8.37 8.12 2nniA1 LEU 156 HA -0.32 -0.02 0.41 -0.75 4.35 3.66 2nniA1 LEU 156 HB2 -0.28 0.17 0.07 -0.04 1.64 1.56 2nniA1 LEU 156 HB3 -1.23 -0.03 -0.06 -0.04 1.64 0.28 2nniA1 LEU 156 HG -0.41 0.12 -0.09 -0.04 1.64 1.22 2nniA1 LEU 156 HD13 -0.77 -0.01 -0.13 -0.04 0.93 -0.02 2nniA1 LEU 156 HD23 -1.10 -0.03 -0.07 -0.04 0.89 -0.36 2nniA1 ARG 157 H 0.13 0.42 -0.29 -0.55 8.46 8.17 2nniA1 ARG 157 HA 0.30 0.05 0.51 -0.75 4.34 4.46 2nniA1 ARG 157 HB2 0.10 0.17 0.21 -0.04 1.90 2.33 2nniA1 ARG 157 HB3 0.11 -0.07 0.07 -0.04 1.80 1.87 2nniA1 ARG 157 HG2 0.24 -0.02 0.07 -0.04 1.67 1.92 2nniA1 ARG 157 HG3 0.31 0.30 0.12 -0.04 1.67 2.36 2nniA1 ARG 157 HD2 0.02 -0.05 0.03 -0.04 3.22 3.19 2nniA1 ARG 157 HD3 0.02 -0.05 0.03 -0.04 3.22 3.19 2nniA1 LYS 158 H 0.03 0.35 -0.26 -0.55 8.42 7.99 2nniA1 LYS 158 HA 0.04 -0.01 0.34 -0.75 4.32 3.94 2nniA1 LYS 158 HB2 0.01 0.42 0.19 -0.04 1.87 2.46 2nniA1 LYS 158 HB3 0.03 -0.09 0.03 -0.04 1.79 1.73 2nniA1 LYS 158 HG2 0.04 -0.05 0.06 -0.04 1.46 1.46 2nniA1 LYS 158 HG3 0.04 0.16 0.10 -0.04 1.46 1.71 2nniA1 LYS 158 HD2 0.05 -0.02 0.04 -0.04 1.69 1.73 2nniA1 LYS 158 HD3 0.04 -0.03 0.02 -0.04 1.68 1.67 2nniA1 LYS 158 HE2 0.06 -0.07 -0.01 -0.04 2.99 2.93 2nniA1 LYS 158 HE3 0.04 -0.00 -0.00 -0.04 2.99 2.99 2nniA1 THR 159 H -0.01 0.33 -0.55 -0.55 8.28 7.51 2nniA1 THR 159 HA 0.02 0.01 0.41 -0.75 4.39 4.08 2nniA1 THR 159 HB 0.05 0.01 0.06 -0.04 4.32 4.40 2nniA1 THR 159 HG23 -0.05 0.03 0.07 -0.04 1.22 1.24 2nniA1 LYS 160 H 0.06 0.63 -0.27 -0.55 8.42 8.28 2nniA1 LYS 160 HA 0.07 0.08 0.37 -0.75 4.32 4.09 2nniA1 LYS 160 HB2 0.04 0.15 0.07 -0.04 1.87 2.09 2nniA1 LYS 160 HB3 0.04 -0.08 0.21 -0.04 1.79 1.91 2nniA1 LYS 160 HG2 0.04 -0.03 0.01 -0.04 1.46 1.44 2nniA1 LYS 160 HG3 0.04 0.33 -0.30 -0.04 1.46 1.49 2nniA1 LYS 160 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 2nniA1 LYS 160 HD3 0.03 -0.07 0.02 -0.04 1.68 1.61 2nniA1 LYS 160 HE2 0.03 -0.05 0.01 -0.04 2.99 2.94 2nniA1 LYS 160 HE3 0.03 0.11 0.03 -0.04 2.99 3.12 2nniA1 ALA 161 H 0.09 0.20 -0.05 -0.55 8.40 8.09 2nniA1 ALA 161 HA 0.08 0.16 0.15 -0.75 4.34 3.98 2nniA1 ALA 161 HB3 0.07 0.02 -0.06 -0.04 1.41 1.40 2nniA1 SER 162 H 0.04 0.33 -1.01 -0.55 8.46 7.28 2nniA1 SER 162 HA 0.02 0.04 0.49 -0.75 4.49 4.28 2nniA1 SER 162 HB2 0.02 -0.07 0.08 -0.04 3.95 3.94 2nniA1 SER 162 HB3 0.02 0.00 0.12 -0.04 3.93 4.04 2nniA1 PRO 163 HA -0.02 0.12 0.26 -0.51 4.44 4.29 2nniA1 PRO 163 HB2 -0.00 -0.05 -0.06 -0.04 2.28 2.13 2nniA1 PRO 163 HB3 -0.01 0.00 0.03 -0.04 2.02 2.00 2nniA1 PRO 163 HG2 0.00 -0.00 0.07 -0.04 2.03 2.06 2nniA1 PRO 163 HG3 -0.00 0.02 0.07 -0.04 2.03 2.07 2nniA1 PRO 163 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 2nniA1 PRO 163 HD3 0.00 0.16 0.18 -0.04 3.65 3.95 2nniA1 CYS 164 H -0.00 0.36 0.36 -0.55 8.50 8.67 2nniA1 CYS 164 HA 0.01 0.05 0.51 -0.75 4.58 4.40 2nniA1 CYS 164 HB2 0.03 -0.10 0.11 -0.04 2.97 2.97 2nniA1 CYS 164 HB3 0.04 0.27 -0.29 -0.04 2.97 2.95 2nniA1 ASP 165 H -0.01 0.19 0.17 -0.55 8.40 8.21 2nniA1 ASP 165 HA -0.12 0.37 0.90 -0.75 4.63 5.02 2nniA1 ASP 165 HB2 -0.06 0.05 0.13 -0.04 2.71 2.78 2nniA1 ASP 165 HB3 -0.04 -0.05 0.26 -0.04 2.70 2.83 2nniA1 PRO 166 HA 0.04 0.06 0.39 -0.51 4.44 4.43 2nniA1 PRO 166 HB2 0.12 -0.01 0.02 -0.04 2.28 2.37 2nniA1 PRO 166 HB3 0.35 0.08 0.01 -0.04 2.02 2.41 2nniA1 PRO 166 HG2 -0.13 0.04 -0.05 -0.04 2.03 1.85 2nniA1 PRO 166 HG3 0.19 0.08 -0.04 -0.04 2.03 2.22 2nniA1 PRO 166 HD2 -0.39 0.21 0.23 -0.04 3.68 3.69 2nniA1 PRO 166 HD3 -0.01 0.22 0.18 -0.04 3.65 4.01 2nniA1 THR 167 H -0.11 0.12 -0.55 -0.55 8.28 7.19 2nniA1 THR 167 HA -0.08 0.09 0.22 -0.75 4.39 3.87 2nniA1 THR 167 HB -0.03 -0.03 0.05 -0.04 4.32 4.27 2nniA1 THR 167 HG23 -0.02 0.01 -0.18 -0.04 1.22 1.00 2nniA1 PHE 168 H 0.11 0.19 -0.10 -0.55 8.34 7.99 2nniA1 PHE 168 HA -0.07 0.09 0.39 -0.75 4.62 4.28 2nniA1 PHE 168 HB2 -0.06 0.01 0.07 -0.04 3.15 3.14 2nniA1 PHE 168 HB3 -0.07 0.02 0.09 -0.04 3.06 3.06 2nniA1 PHE 168 HD2 -0.06 0.01 -0.05 -0.04 7.28 7.13 2nniA1 PHE 168 HE2 -0.04 0.00 -0.05 -0.04 7.38 7.25 2nniA1 PHE 168 HZ 0.06 0.05 -0.03 -0.04 7.32 7.35 2nniA1 ILE 169 H -0.07 0.15 -0.13 -0.55 8.25 7.65 2nniA1 ILE 169 HA -0.56 0.03 0.40 -0.75 4.18 3.30 2nniA1 ILE 169 HB -0.16 0.05 0.08 -0.04 1.89 1.82 2nniA1 ILE 169 HG12 -0.14 0.00 -0.03 -0.04 1.49 1.28 2nniA1 ILE 169 HG13 -0.01 -0.09 0.02 -0.04 1.21 1.08 2nniA1 ILE 169 HG23 -0.29 0.01 -0.18 -0.04 0.93 0.43 2nniA1 ILE 169 HD13 -0.07 0.03 -0.08 -0.04 0.88 0.71 2nniA1 LEU 170 H -0.16 0.66 -0.05 -0.55 8.37 8.27 2nniA1 LEU 170 HA -0.24 -0.00 0.34 -0.75 4.35 3.69 2nniA1 LEU 170 HB2 -0.09 0.31 0.02 -0.04 1.64 1.83 2nniA1 LEU 170 HB3 -0.10 0.02 -0.10 -0.04 1.64 1.42 2nniA1 LEU 170 HG -0.06 -0.03 -0.10 -0.04 1.64 1.41 2nniA1 LEU 170 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.69 2nniA1 LEU 170 HD23 0.07 -0.02 -0.14 -0.04 0.89 0.76 2nniA1 GLY 171 H -0.21 0.34 -0.53 -0.55 8.43 7.48 2nniA1 GLY 171 HA2 -0.12 0.03 0.55 -0.51 4.01 3.96 2nniA1 GLY 171 HA3 -0.13 0.06 0.28 -0.51 4.01 3.70 2nniA1 CYS 172 H -0.39 0.47 -0.07 -0.55 8.50 7.95 2nniA1 CYS 172 HA 0.16 -0.01 0.37 -0.75 4.58 4.34 2nniA1 CYS 172 HB2 -0.67 0.16 0.11 -0.04 2.97 2.53 2nniA1 CYS 172 HB3 -0.22 -0.10 0.02 -0.04 2.97 2.63 2nniA1 ALA 173 H -0.19 0.33 -0.41 -0.55 8.40 7.57 2nniA1 ALA 173 HA 0.12 0.04 0.47 -0.75 4.34 4.21 2nniA1 ALA 173 HB3 -0.56 0.05 0.01 -0.04 1.41 0.87 2nniA1 PRO 174 HA 0.19 0.02 0.44 -0.51 4.44 4.58 2nniA1 PRO 174 HB2 0.01 0.09 0.10 -0.04 2.28 2.44 2nniA1 PRO 174 HB3 0.06 0.03 0.13 -0.04 2.02 2.21 2nniA1 PRO 174 HG2 -0.06 0.05 0.02 -0.04 2.03 2.00 2nniA1 PRO 174 HG3 -0.04 -0.02 -0.01 -0.04 2.03 1.92 2nniA1 PRO 174 HD2 -0.09 0.27 0.00 -0.04 3.68 3.83 2nniA1 PRO 174 HD3 -0.27 0.18 0.15 -0.04 3.65 3.67 2nniA1 CYS 175 H 0.10 0.42 -0.40 -0.55 8.50 8.07 2nniA1 CYS 175 HA 0.15 0.06 0.50 -0.75 4.58 4.53 2nniA1 CYS 175 HB2 0.07 0.04 0.04 -0.04 2.97 3.08 2nniA1 CYS 175 HB3 0.22 0.10 0.03 -0.04 2.97 3.27 2nniA1 ASN 176 H 0.27 0.41 -0.31 -0.55 8.53 8.36 2nniA1 ASN 176 HA 0.43 -0.02 0.57 -0.75 4.76 4.99 2nniA1 ASN 176 HB2 0.27 0.43 0.23 -0.04 2.88 3.77 2nniA1 ASN 176 HB3 0.18 0.04 0.07 -0.04 2.79 3.03 2nniA1 ASN 176 HD21 -0.19 0.19 0.02 -0.04 7.03 7.01 2nniA1 ASN 176 HD22 -0.08 0.02 -0.01 -0.04 7.74 7.63 2nniA1 VAL 177 H 0.18 0.47 -0.20 -0.55 8.24 8.13 2nniA1 VAL 177 HA 0.08 0.05 0.33 -0.75 4.13 3.83 2nniA1 VAL 177 HB 0.11 0.18 0.12 -0.04 2.12 2.48 2nniA1 VAL 177 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.68 2nniA1 VAL 177 HG23 0.19 0.04 -0.02 -0.04 0.95 1.11 2nniA1 ILE 178 H 0.01 0.37 -0.34 -0.55 8.25 7.74 2nniA1 ILE 178 HA -0.24 0.04 0.36 -0.75 4.18 3.58 2nniA1 ILE 178 HB -0.35 0.12 0.07 -0.04 1.89 1.69 2nniA1 ILE 178 HG12 -0.12 0.22 0.03 -0.04 1.49 1.58 2nniA1 ILE 178 HG13 -0.27 0.01 -0.11 -0.04 1.21 0.80 2nniA1 ILE 178 HG23 -1.32 -0.03 -0.24 -0.04 0.93 -0.70 2nniA1 ILE 178 HD13 -0.23 -0.02 -0.10 -0.04 0.88 0.48 2nniA1 CYS 179 H 0.18 0.43 -0.21 -0.55 8.50 8.36 2nniA1 CYS 179 HA 0.18 -0.04 0.30 -0.75 4.58 4.27 2nniA1 CYS 179 HB2 0.43 0.11 0.20 -0.04 2.97 3.67 2nniA1 CYS 179 HB3 0.62 0.04 -0.00 -0.04 2.97 3.59 2nniA1 SER 180 H 0.10 0.58 -0.40 -0.55 8.46 8.19 2nniA1 SER 180 HA 0.08 0.08 -0.14 -0.75 4.49 3.75 2nniA1 SER 180 HB2 0.05 -0.11 -0.03 -0.04 3.95 3.82 2nniA1 SER 180 HB3 0.04 0.10 0.09 -0.04 3.93 4.12 2nniA1 VAL 181 H -0.06 0.40 -0.31 -0.55 8.24 7.72 2nniA1 VAL 181 HA -0.00 0.12 0.61 -0.75 4.13 4.11 2nniA1 VAL 181 HB -0.17 0.03 0.12 -0.04 2.12 2.07 2nniA1 VAL 181 HG13 -0.04 -0.03 -0.06 -0.04 0.97 0.80 2nniA1 VAL 181 HG23 -0.06 0.10 -0.01 -0.04 0.95 0.94 2nniA1 VAL 182 H -0.21 0.61 -0.02 -0.55 8.24 8.08 2nniA1 VAL 182 HA 0.05 -0.06 1.08 -0.75 4.13 4.45 2nniA1 VAL 182 HB -0.28 -0.08 0.04 -0.04 2.12 1.77 2nniA1 VAL 182 HG13 -0.42 0.00 -0.06 -0.04 0.97 0.45 2nniA1 VAL 182 HG23 -0.96 0.10 -0.09 -0.04 0.95 -0.04 2nniA1 PHE 183 H 0.02 0.83 0.03 -0.55 8.34 8.67 2nniA1 PHE 183 HA 0.23 0.14 1.02 -0.75 4.62 5.27 2nniA1 PHE 183 HB2 0.16 0.22 0.08 -0.04 3.15 3.58 2nniA1 PHE 183 HB3 0.17 -0.07 0.20 -0.04 3.06 3.32 2nniA1 PHE 183 HD2 0.33 0.06 -0.10 -0.04 7.28 7.53 2nniA1 PHE 183 HE2 0.36 -0.02 -0.07 -0.04 7.38 7.60 2nniA1 PHE 183 HZ 0.34 -0.03 -0.08 -0.04 7.32 7.52 2nniA1 GLN 184 H 0.20 0.09 -0.40 -0.55 8.47 7.82 2nniA1 GLN 184 HA 0.11 0.17 0.28 -0.75 4.36 4.15 2nniA1 GLN 184 HB2 0.05 0.01 -0.01 -0.04 2.15 2.16 2nniA1 GLN 184 HB3 0.14 -0.13 -0.27 -0.04 2.02 1.72 2nniA1 GLN 184 HG2 0.05 -0.80 0.54 -0.04 2.40 2.14 2nniA1 GLN 184 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.33 2nniA1 GLN 184 HE21 -0.06 -0.09 -0.01 -0.04 6.97 6.77 2nniA1 GLN 184 HE22 0.08 0.36 0.19 -0.04 7.69 8.28 2nniA1 LYS 185 H 0.05 0.44 0.33 -0.55 8.42 8.68 2nniA1 LYS 185 HA -0.01 0.09 0.72 -0.75 4.32 4.37 2nniA1 LYS 185 HB2 -0.07 0.02 0.05 -0.04 1.87 1.83 2nniA1 LYS 185 HB3 -0.04 -0.04 0.07 -0.04 1.79 1.74 2nniA1 LYS 185 HG2 -0.10 -0.06 0.01 -0.04 1.46 1.27 2nniA1 LYS 185 HG3 -0.07 0.15 0.14 -0.04 1.46 1.64 2nniA1 LYS 185 HD2 -0.34 -0.02 -0.79 -0.04 1.69 0.51 2nniA1 LYS 185 HD3 -0.25 0.05 -0.24 -0.04 1.68 1.20 2nniA1 LYS 185 HE2 -1.00 -0.13 -0.15 -0.04 2.99 1.67 2nniA1 LYS 185 HE3 -0.25 -0.02 -0.05 -0.04 2.99 2.62 2nniA1 ARG 186 H -0.03 0.10 0.13 -0.55 8.46 8.10 2nniA1 ARG 186 HA 0.06 0.09 0.52 -0.75 4.34 4.26 2nniA1 ARG 186 HB2 -0.01 0.01 0.07 -0.04 1.90 1.93 2nniA1 ARG 186 HB3 0.01 0.03 0.06 -0.04 1.80 1.87 2nniA1 ARG 186 HG2 -0.04 -0.05 0.08 -0.04 1.67 1.62 2nniA1 ARG 186 HG3 -0.08 0.04 -0.23 -0.04 1.67 1.35 2nniA1 ARG 186 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.15 2nniA1 ARG 186 HD3 -0.05 -0.03 -0.04 -0.04 3.22 3.05 2nniA1 PHE 187 H 0.23 0.09 0.10 -0.55 8.34 8.21 2nniA1 PHE 187 HA 0.02 0.14 0.57 -0.75 4.62 4.60 2nniA1 PHE 187 HB2 -0.11 0.01 -0.01 -0.04 3.15 3.01 2nniA1 PHE 187 HB3 0.03 -0.02 0.04 -0.04 3.06 3.07 2nniA1 PHE 187 HD2 0.27 -0.05 0.01 -0.04 7.28 7.47 2nniA1 PHE 187 HE2 0.42 -0.00 -0.05 -0.04 7.38 7.71 2nniA1 PHE 187 HZ 0.35 0.03 -0.07 -0.04 7.32 7.59 2nniA1 ASP 188 H 0.15 0.09 0.17 -0.55 8.40 8.26 2nniA1 ASP 188 HA -0.20 0.21 0.75 -0.75 4.63 4.64 2nniA1 ASP 188 HB2 -0.02 0.13 0.08 -0.04 2.71 2.86 2nniA1 ASP 188 HB3 0.05 -0.06 0.17 -0.04 2.70 2.82 2nniA1 TYR 189 H -0.35 0.23 0.10 -0.55 8.29 7.72 2nniA1 TYR 189 HA -0.26 0.08 0.26 -0.75 4.56 3.89 2nniA1 TYR 189 HB2 0.00 -0.02 0.08 -0.04 3.06 3.08 2nniA1 TYR 189 HB3 0.07 0.05 -0.00 -0.04 2.98 3.05 2nniA1 TYR 189 HD2 -0.30 -0.01 -0.03 -0.04 7.15 6.78 2nniA1 TYR 189 HE2 -0.12 0.13 -0.17 -0.04 6.85 6.64 2nniA1 LYS 190 H 0.13 0.02 -0.37 -0.55 8.42 7.64 2nniA1 LYS 190 HA 0.17 0.16 0.49 -0.75 4.32 4.39 2nniA1 LYS 190 HB2 0.09 -0.02 -0.07 -0.04 1.87 1.82 2nniA1 LYS 190 HB3 0.09 0.03 0.07 -0.04 1.79 1.93 2nniA1 LYS 190 HG2 0.11 -0.08 -0.01 -0.04 1.46 1.44 2nniA1 LYS 190 HG3 0.08 0.04 -0.01 -0.04 1.46 1.53 2nniA1 LYS 190 HD2 0.10 0.03 -0.04 -0.04 1.69 1.74 2nniA1 LYS 190 HD3 0.17 0.01 -0.21 -0.04 1.68 1.60 2nniA1 LYS 190 HE2 0.15 -0.05 -0.05 -0.04 2.99 3.00 2nniA1 LYS 190 HE3 0.09 0.03 -0.03 -0.04 2.99 3.04 2nniA1 ASP 191 H 0.14 0.46 -0.23 -0.55 8.40 8.23 2nniA1 ASP 191 HA 0.12 0.00 0.46 -0.75 4.63 4.45 2nniA1 ASP 191 HB2 0.18 -0.04 0.20 -0.04 2.71 3.02 2nniA1 ASP 191 HB3 0.25 0.20 0.20 -0.04 2.70 3.30 2nniA1 GLN 192 H 0.07 0.16 0.24 -0.55 8.47 8.39 2nniA1 GLN 192 HA 0.03 0.14 0.44 -0.75 4.36 4.22 2nniA1 GLN 192 HB2 0.03 0.09 0.17 -0.04 2.15 2.39 2nniA1 GLN 192 HB3 0.02 -0.05 0.16 -0.04 2.02 2.11 2nniA1 GLN 192 HG2 -0.01 0.04 0.00 -0.04 2.40 2.39 2nniA1 GLN 192 HG3 -0.03 -0.02 -0.21 -0.04 2.39 2.08 2nniA1 GLN 192 HE21 -0.04 0.03 -0.02 -0.04 6.97 6.90 2nniA1 GLN 192 HE22 -0.05 0.01 -0.03 -0.04 7.69 7.58 2nniA1 ASN 193 H 0.02 0.11 -0.08 -0.55 8.53 8.04 2nniA1 ASN 193 HA -0.20 0.08 0.37 -0.75 4.76 4.25 2nniA1 ASN 193 HB2 0.06 -0.04 0.04 -0.04 2.88 2.89 2nniA1 ASN 193 HB3 -0.23 0.08 -0.06 -0.04 2.79 2.54 2nniA1 ASN 193 HD21 0.25 0.03 0.01 -0.04 7.03 7.28 2nniA1 ASN 193 HD22 0.45 0.05 -0.01 -0.04 7.74 8.19 2nniA1 PHE 194 H -0.07 0.14 -0.43 -0.55 8.34 7.43 2nniA1 PHE 194 HA -0.58 0.07 0.42 -0.75 4.62 3.77 2nniA1 PHE 194 HB2 -0.27 -0.10 -0.00 -0.04 3.15 2.73 2nniA1 PHE 194 HB3 -0.03 0.28 0.03 -0.04 3.06 3.31 2nniA1 PHE 194 HD2 0.09 0.09 -0.09 -0.04 7.28 7.33 2nniA1 PHE 194 HE2 0.13 0.01 -0.15 -0.04 7.38 7.32 2nniA1 PHE 194 HZ 0.08 0.05 0.04 -0.04 7.32 7.45 2nniA1 LEU 195 H 0.07 0.46 -0.07 -0.55 8.37 8.28 2nniA1 LEU 195 HA -0.15 0.03 0.42 -0.75 4.35 3.89 2nniA1 LEU 195 HB2 0.00 0.05 0.15 -0.04 1.64 1.81 2nniA1 LEU 195 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.57 2nniA1 LEU 195 HG 0.24 0.22 -0.03 -0.04 1.64 2.03 2nniA1 LEU 195 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.92 2nniA1 LEU 195 HD23 0.34 -0.00 0.01 -0.04 0.89 1.20 2nniA1 THR 196 H -0.15 0.69 -0.12 -0.55 8.28 8.15 2nniA1 THR 196 HA -0.14 0.01 0.45 -0.75 4.39 3.96 2nniA1 THR 196 HB -0.23 0.06 0.07 -0.04 4.32 4.18 2nniA1 THR 196 HG23 -0.16 -0.01 -0.09 -0.04 1.22 0.91 2nniA1 LEU 197 H -0.34 0.52 -0.19 -0.55 8.37 7.82 2nniA1 LEU 197 HA -0.36 -0.02 0.37 -0.75 4.35 3.58 2nniA1 LEU 197 HB2 -0.46 0.26 0.23 -0.04 1.64 1.62 2nniA1 LEU 197 HB3 -0.35 0.11 0.13 -0.04 1.64 1.49 2nniA1 LEU 197 HG -0.06 -0.03 -0.01 -0.04 1.64 1.50 2nniA1 LEU 197 HD13 -0.30 -0.01 -0.08 -0.04 0.93 0.50 2nniA1 LEU 197 HD23 -0.30 -0.02 0.03 -0.04 0.89 0.57 2nniA1 MET 198 H -0.33 0.41 -0.46 -0.55 8.47 7.54 2nniA1 MET 198 HA -0.05 0.03 0.48 -0.75 4.52 4.22 2nniA1 MET 198 HB2 -0.39 0.16 0.17 -0.04 2.15 2.05 2nniA1 MET 198 HB3 -0.11 -0.03 -0.01 -0.04 2.03 1.84 2nniA1 MET 198 HG2 -0.13 -0.04 -0.06 -0.04 2.63 2.36 2nniA1 MET 198 HG3 -0.49 0.00 -0.06 -0.04 2.56 1.97 2nniA1 MET 198 HE3 -0.10 0.03 -0.20 -0.04 2.10 1.79 2nniA1 LYS 199 H -0.11 0.65 0.13 -0.55 8.42 8.54 2nniA1 LYS 199 HA -0.03 -0.03 0.35 -0.75 4.32 3.85 2nniA1 LYS 199 HB2 -0.09 0.10 0.21 -0.04 1.87 2.04 2nniA1 LYS 199 HB3 -0.07 -0.03 -0.03 -0.04 1.79 1.63 2nniA1 LYS 199 HG2 -0.06 0.06 0.08 -0.04 1.46 1.50 2nniA1 LYS 199 HG3 -0.06 -0.02 0.02 -0.04 1.46 1.36 2nniA1 LYS 199 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.62 2nniA1 LYS 199 HD3 -0.02 -0.05 0.08 -0.04 1.68 1.64 2nniA1 LYS 199 HE2 -0.07 0.02 0.01 -0.04 2.99 2.90 2nniA1 LYS 199 HE3 -0.07 0.00 0.00 -0.04 2.99 2.88 2nniA1 ARG 200 H -0.15 0.57 -0.40 -0.55 8.46 7.93 2nniA1 ARG 200 HA -0.13 -0.06 0.32 -0.75 4.34 3.72 2nniA1 ARG 200 HB2 -0.27 0.34 0.12 -0.04 1.90 2.05 2nniA1 ARG 200 HB3 -0.51 0.04 0.11 -0.04 1.80 1.40 2nniA1 ARG 200 HG2 -0.34 0.01 0.05 -0.04 1.67 1.34 2nniA1 ARG 200 HG3 -0.25 -0.08 0.04 -0.04 1.67 1.35 2nniA1 ARG 200 HD2 -0.13 -0.06 0.04 -0.04 3.22 3.02 2nniA1 ARG 200 HD3 -0.15 -0.02 0.03 -0.04 3.22 3.04 2nniA1 PHE 201 H -0.12 0.42 -0.01 -0.55 8.34 8.08 2nniA1 PHE 201 HA 0.00 -0.02 0.40 -0.75 4.62 4.25 2nniA1 PHE 201 HB2 -0.07 0.12 0.19 -0.04 3.15 3.35 2nniA1 PHE 201 HB3 0.01 -0.07 -0.02 -0.04 3.06 2.94 2nniA1 PHE 201 HD2 -0.11 0.06 0.05 -0.04 7.28 7.23 2nniA1 PHE 201 HE2 -0.51 -0.01 0.02 -0.04 7.38 6.83 2nniA1 PHE 201 HZ -0.08 -0.03 0.05 -0.04 7.32 7.22 2nniA1 ASN 202 H 0.09 0.72 -0.19 -0.55 8.53 8.61 2nniA1 ASN 202 HA 0.18 0.00 0.37 -0.75 4.76 4.56 2nniA1 ASN 202 HB2 0.05 0.01 -0.05 -0.04 2.88 2.86 2nniA1 ASN 202 HB3 0.05 0.03 0.07 -0.04 2.79 2.90 2nniA1 ASN 202 HD21 0.09 0.02 -0.05 -0.04 7.03 7.05 2nniA1 ASN 202 HD22 0.06 -0.01 -0.01 -0.04 7.74 7.73 2nniA1 GLU 203 H 0.04 0.89 0.06 -0.55 8.60 9.03 2nniA1 GLU 203 HA 0.03 -0.04 0.39 -0.75 4.29 3.92 2nniA1 GLU 203 HB2 -0.01 0.24 0.19 -0.04 2.09 2.47 2nniA1 GLU 203 HB3 -0.01 -0.08 -0.04 -0.04 1.99 1.82 2nniA1 GLU 203 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.26 2nniA1 GLU 203 HG3 -0.01 0.06 0.05 -0.04 2.34 2.40 2nniA1 ASN 204 H 0.05 0.53 -0.11 -0.55 8.53 8.45 2nniA1 ASN 204 HA 0.01 -0.05 0.46 -0.75 4.76 4.43 2nniA1 ASN 204 HB2 0.10 0.13 0.13 -0.04 2.88 3.20 2nniA1 ASN 204 HB3 0.10 -0.02 -0.02 -0.04 2.79 2.80 2nniA1 ASN 204 HD21 0.01 0.18 0.07 -0.04 7.03 7.25 2nniA1 ASN 204 HD22 0.05 -0.02 -0.00 -0.04 7.74 7.73 2nniA1 PHE 205 H 0.23 0.54 -0.27 -0.55 8.34 8.28 2nniA1 PHE 205 HA 0.04 -0.02 0.36 -0.75 4.62 4.25 2nniA1 PHE 205 HB2 0.05 -0.05 0.10 -0.04 3.15 3.21 2nniA1 PHE 205 HB3 0.04 0.13 0.24 -0.04 3.06 3.42 2nniA1 PHE 205 HD2 0.02 -0.01 -0.06 -0.04 7.28 7.18 2nniA1 PHE 205 HE2 0.01 -0.00 -0.08 -0.04 7.38 7.26 2nniA1 PHE 205 HZ 0.01 0.10 -0.08 -0.04 7.32 7.30 2nniA1 ARG 206 H 0.06 0.63 -0.02 -0.55 8.46 8.57 2nniA1 ARG 206 HA -0.38 0.06 0.41 -0.75 4.34 3.67 2nniA1 ARG 206 HB2 -0.02 0.03 0.12 -0.04 1.90 1.99 2nniA1 ARG 206 HB3 -0.04 -0.05 0.03 -0.04 1.80 1.69 2nniA1 ARG 206 HG2 0.22 -0.03 -0.02 -0.04 1.67 1.80 2nniA1 ARG 206 HG3 0.12 0.16 -0.05 -0.04 1.67 1.86 2nniA1 ARG 206 HD2 0.05 0.00 -0.02 -0.04 3.22 3.21 2nniA1 ARG 206 HD3 0.11 -0.03 -0.05 -0.04 3.22 3.20 2nniA1 ILE 207 H -0.07 0.62 -0.06 -0.55 8.25 8.20 2nniA1 ILE 207 HA -0.09 -0.03 0.37 -0.75 4.18 3.68 2nniA1 ILE 207 HB -0.05 0.04 0.21 -0.04 1.89 2.05 2nniA1 ILE 207 HG12 -0.03 0.36 0.08 -0.04 1.49 1.86 2nniA1 ILE 207 HG13 -0.03 -0.07 0.00 -0.04 1.21 1.07 2nniA1 ILE 207 HG23 -0.09 -0.02 -0.13 -0.04 0.93 0.65 2nniA1 ILE 207 HD13 -0.06 -0.04 0.01 -0.04 0.88 0.76 2nniA1 LEU 208 H -0.09 0.56 0.01 -0.55 8.37 8.31 2nniA1 LEU 208 HA -0.07 -0.07 0.34 -0.75 4.35 3.80 2nniA1 LEU 208 HB2 -0.06 0.15 0.06 -0.04 1.64 1.74 2nniA1 LEU 208 HB3 -0.03 -0.08 0.13 -0.04 1.64 1.62 2nniA1 LEU 208 HG -0.02 0.07 0.14 -0.04 1.64 1.79 2nniA1 LEU 208 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.85 2nniA1 LEU 208 HD23 -0.02 -0.04 -0.02 -0.04 0.89 0.78 2nniA1 ASN 209 H -0.25 0.39 -0.96 -0.55 8.53 7.17 2nniA1 ASN 209 HA -0.16 0.06 0.95 -0.75 4.76 4.86 2nniA1 ASN 209 HB2 -0.82 0.15 0.03 -0.04 2.88 2.19 2nniA1 ASN 209 HB3 -0.49 0.05 0.11 -0.04 2.79 2.42 2nniA1 ASN 209 HD21 -0.00 0.16 -0.02 -0.04 7.03 7.13 2nniA1 ASN 209 HD22 -0.19 -0.00 0.01 -0.04 7.74 7.51 2nniA1 SER 210 H -0.09 0.35 -0.02 -0.55 8.46 8.15 2nniA1 SER 210 HA -0.04 0.28 0.79 -0.75 4.49 4.77 2nniA1 SER 210 HB2 -0.02 0.16 0.20 -0.04 3.95 4.25 2nniA1 SER 210 HB3 0.00 -0.04 0.19 -0.04 3.93 4.04 2nniA1 PRO 211 HA -0.10 0.15 0.38 -0.51 4.44 4.35 2nniA1 PRO 211 HB2 -0.31 -0.03 -0.02 -0.04 2.28 1.87 2nniA1 PRO 211 HB3 -0.19 0.03 -0.06 -0.04 2.02 1.75 2nniA1 PRO 211 HG2 -0.11 -0.02 0.06 -0.04 2.03 1.91 2nniA1 PRO 211 HG3 -0.09 0.12 -0.05 -0.04 2.03 1.97 2nniA1 PRO 211 HD2 -0.02 0.01 0.24 -0.04 3.68 3.86 2nniA1 PRO 211 HD3 -0.05 0.46 0.34 -0.04 3.65 4.36 2nniA1 TRP 212 H 0.06 0.13 -0.45 -0.55 7.97 7.17 2nniA1 TRP 212 HA -0.06 0.03 0.37 -0.75 4.62 4.20 2nniA1 TRP 212 HB2 -0.22 0.05 0.00 -0.04 3.23 3.02 2nniA1 TRP 212 HB3 -0.29 0.02 -0.04 -0.04 3.23 2.88 2nniA1 TRP 212 HD1 -0.10 0.03 0.02 -0.04 7.22 7.13 2nniA1 TRP 212 HE1 0.03 0.01 0.00 -0.04 10.20 10.20 2nniA1 TRP 212 HE3 0.13 -0.07 0.05 -0.04 7.59 7.66 2nniA1 TRP 212 HZ2 0.10 0.01 -0.00 -0.04 7.44 7.50 2nniA1 TRP 212 HZ3 0.18 -0.00 -0.00 -0.04 7.13 7.27 2nniA1 TRP 212 HH2 0.11 0.01 -0.00 -0.04 7.19 7.26 2nniA1 ILE 213 H 0.03 0.77 -0.32 -0.55 8.25 8.19 2nniA1 ILE 213 HA 0.02 -0.00 0.37 -0.75 4.18 3.82 2nniA1 ILE 213 HB -0.02 0.11 0.03 -0.04 1.89 1.97 2nniA1 ILE 213 HG12 -0.02 0.02 0.09 -0.04 1.49 1.54 2nniA1 ILE 213 HG13 -0.05 0.14 -0.08 -0.04 1.21 1.17 2nniA1 ILE 213 HG23 -0.01 -0.00 -0.08 -0.04 0.93 0.80 2nniA1 ILE 213 HD13 -0.06 -0.02 -0.12 -0.04 0.88 0.64 2nniA1 GLN 214 H -0.02 0.32 -0.16 -0.55 8.47 8.06 2nniA1 GLN 214 HA 0.04 0.07 0.40 -0.75 4.36 4.11 2nniA1 GLN 214 HB2 -0.08 0.16 0.16 -0.04 2.15 2.36 2nniA1 GLN 214 HB3 -0.01 -0.02 -0.00 -0.04 2.02 1.95 2nniA1 GLN 214 HG2 0.00 -0.02 0.03 -0.04 2.40 2.38 2nniA1 GLN 214 HG3 0.03 0.05 0.04 -0.04 2.39 2.47 2nniA1 GLN 214 HE21 0.05 0.04 -0.03 -0.04 6.97 6.98 2nniA1 GLN 214 HE22 0.03 -0.03 -0.10 -0.04 7.69 7.55 2nniA1 VAL 215 H -0.06 0.23 -0.28 -0.55 8.24 7.59 2nniA1 VAL 215 HA -0.28 0.05 0.42 -0.75 4.13 3.57 2nniA1 VAL 215 HB 0.17 0.06 0.17 -0.04 2.12 2.49 2nniA1 VAL 215 HG13 0.14 -0.01 -0.09 -0.04 0.97 0.96 2nniA1 VAL 215 HG23 -0.26 0.04 0.02 -0.04 0.95 0.71 2nniA1 CYS 216 H 0.16 0.61 0.02 -0.55 8.50 8.74 2nniA1 CYS 216 HA 0.18 0.03 0.14 -0.75 4.58 4.18 2nniA1 CYS 216 HB2 0.08 0.08 0.03 -0.04 2.97 3.12 2nniA1 CYS 216 HB3 0.10 -0.06 -0.12 -0.04 2.97 2.85 2nniA1 ASN 217 H 0.02 0.46 -0.58 -0.55 8.53 7.88 2nniA1 ASN 217 HA 0.03 -0.08 0.48 -0.75 4.76 4.44 2nniA1 ASN 217 HB2 0.02 0.28 0.14 -0.04 2.88 3.27 2nniA1 ASN 217 HB3 0.02 0.03 -0.05 -0.04 2.79 2.75 2nniA1 ASN 217 HD21 0.00 -0.13 -0.03 -0.04 7.03 6.83 2nniA1 ASN 217 HD22 0.01 0.16 -0.10 -0.04 7.74 7.78 2nniA1 ASN 218 H -0.08 0.44 -0.13 -0.55 8.53 8.21 2nniA1 ASN 218 HA 0.05 0.11 0.76 -0.75 4.76 4.92 2nniA1 ASN 218 HB2 -0.49 0.05 0.12 -0.04 2.88 2.52 2nniA1 ASN 218 HB3 -0.08 -0.07 -0.06 -0.04 2.79 2.54 2nniA1 ASN 218 HD21 0.34 -0.09 0.04 -0.04 7.03 7.29 2nniA1 ASN 218 HD22 -0.05 0.34 0.18 -0.04 7.74 8.17 2nniA1 PHE 219 H -0.00 0.59 -0.06 -0.55 8.34 8.32 2nniA1 PHE 219 HA 0.06 0.16 0.85 -0.75 4.62 4.93 2nniA1 PHE 219 HB2 0.10 -0.01 0.07 -0.04 3.15 3.26 2nniA1 PHE 219 HB3 0.07 -0.10 0.12 -0.04 3.06 3.10 2nniA1 PHE 219 HD2 0.06 0.11 -0.23 -0.04 7.28 7.19 2nniA1 PHE 219 HE2 0.03 -0.04 0.07 -0.04 7.38 7.39 2nniA1 PHE 219 HZ 0.02 0.02 0.17 -0.04 7.32 7.49 2nniA1 PRO 220 HA 0.10 0.21 0.39 -0.51 4.44 4.62 2nniA1 PRO 220 HB2 0.08 -0.05 0.03 -0.04 2.28 2.30 2nniA1 PRO 220 HB3 0.07 -0.00 0.06 -0.04 2.02 2.10 2nniA1 PRO 220 HG2 0.08 0.02 0.05 -0.04 2.03 2.14 2nniA1 PRO 220 HG3 0.08 0.17 0.02 -0.04 2.03 2.26 2nniA1 PRO 220 HD2 0.16 0.03 0.09 -0.04 3.68 3.92 2nniA1 PRO 220 HD3 0.17 0.32 -1.13 -0.04 3.65 2.98 2nniA1 LEU 221 H 0.11 0.15 -0.30 -0.55 8.37 7.78 2nniA1 LEU 221 HA 0.06 0.04 0.39 -0.75 4.35 4.08 2nniA1 LEU 221 HB2 0.06 0.03 0.00 -0.04 1.64 1.69 2nniA1 LEU 221 HB3 0.03 0.00 0.03 -0.04 1.64 1.67 2nniA1 LEU 221 HG 0.03 0.01 0.04 -0.04 1.64 1.68 2nniA1 LEU 221 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 2nniA1 LEU 221 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 2nniA1 LEU 222 H 0.16 0.58 -0.19 -0.55 8.37 8.38 2nniA1 LEU 222 HA 0.07 0.01 0.37 -0.75 4.35 4.04 2nniA1 LEU 222 HB2 0.27 0.31 0.09 -0.04 1.64 2.27 2nniA1 LEU 222 HB3 0.29 -0.05 0.03 -0.04 1.64 1.87 2nniA1 LEU 222 HG 0.15 -0.03 0.03 -0.04 1.64 1.76 2nniA1 LEU 222 HD13 0.13 -0.01 -0.04 -0.04 0.93 0.96 2nniA1 LEU 222 HD23 0.40 -0.00 -0.02 -0.04 0.89 1.22 2nniA1 ILE 223 H 0.11 0.72 -0.45 -0.55 8.25 8.08 2nniA1 ILE 223 HA 0.22 0.04 0.49 -0.75 4.18 4.17 2nniA1 ILE 223 HB 0.07 0.13 0.13 -0.04 1.89 2.18 2nniA1 ILE 223 HG12 0.04 -0.08 -0.04 -0.04 1.49 1.37 2nniA1 ILE 223 HG13 0.09 0.08 0.03 -0.04 1.21 1.37 2nniA1 ILE 223 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.73 2nniA1 ILE 223 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.79 2nniA1 ASP 224 H 0.07 0.40 -0.03 -0.55 8.40 8.29 2nniA1 ASP 224 HA 0.07 0.01 0.29 -0.75 4.63 4.25 2nniA1 ASP 224 HB2 0.01 0.17 0.12 -0.04 2.71 2.97 2nniA1 ASP 224 HB3 0.00 -0.05 0.05 -0.04 2.70 2.66 2nniA1 CYS 225 H -0.06 0.19 -0.84 -0.55 8.50 7.24 2nniA1 CYS 225 HA -0.22 0.03 0.45 -0.75 4.58 4.09 2nniA1 CYS 225 HB2 -0.30 0.30 0.09 -0.04 2.97 3.03 2nniA1 CYS 225 HB3 -0.83 -0.05 0.07 -0.04 2.97 2.12 2nniA1 PHE 226 H 0.03 0.74 -0.47 -0.55 8.34 8.09 2nniA1 PHE 226 HA -0.10 0.12 0.89 -0.75 4.62 4.78 2nniA1 PHE 226 HB2 -0.06 0.13 0.16 -0.04 3.15 3.34 2nniA1 PHE 226 HB3 -0.09 -0.20 0.14 -0.04 3.06 2.88 2nniA1 PHE 226 HD2 -0.17 0.01 0.02 -0.04 7.28 7.10 2nniA1 PHE 226 HE2 -0.47 -0.02 -0.01 -0.04 7.38 6.83 2nniA1 PHE 226 HZ -2.16 -0.04 -0.01 -0.04 7.32 5.07 2nniA1 PRO 227 HA 0.04 0.09 0.39 -0.51 4.44 4.46 2nniA1 PRO 227 HB2 -0.01 -0.08 0.11 -0.04 2.28 2.25 2nniA1 PRO 227 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 2nniA1 PRO 227 HG2 -0.05 0.02 0.06 -0.04 2.03 2.02 2nniA1 PRO 227 HG3 -0.02 0.22 0.10 -0.04 2.03 2.29 2nniA1 PRO 227 HD2 -0.05 0.03 0.03 -0.04 3.68 3.65 2nniA1 PRO 227 HD3 -0.10 0.19 -0.66 -0.04 3.65 3.04 2nniA1 GLY 228 H 0.02 0.18 -0.03 -0.55 8.43 8.05 2nniA1 GLY 228 HA2 0.00 0.08 0.41 -0.51 4.01 3.99 2nniA1 GLY 228 HA3 0.01 0.06 0.31 -0.51 4.01 3.89 2nniA1 THR 229 H 0.06 0.12 -0.13 -0.55 8.28 7.79 2nniA1 THR 229 HA 0.01 0.01 0.36 -0.75 4.39 4.01 2nniA1 THR 229 HB 0.03 0.07 0.06 -0.04 4.32 4.44 2nniA1 THR 229 HG23 -0.10 0.01 -0.12 -0.04 1.22 0.97 2nniA1 HIS 230 H 0.17 0.52 -0.31 -0.55 8.41 8.24 2nniA1 HIS 230 HA 0.01 -0.01 0.40 -0.75 4.63 4.27 2nniA1 HIS 230 HB2 0.05 0.12 0.09 -0.04 3.26 3.48 2nniA1 HIS 230 HB3 0.02 0.10 0.16 -0.04 3.20 3.44 2nniA1 HIS 230 HD2 0.01 -0.11 -0.08 -0.04 6.97 6.75 2nniA1 HIS 230 HE1 0.02 -0.01 -0.06 -0.04 7.75 7.66 2nniA1 ASN 231 H 0.05 0.57 -0.03 -0.55 8.53 8.57 2nniA1 ASN 231 HA -0.02 0.01 0.40 -0.75 4.76 4.38 2nniA1 ASN 231 HB2 -0.01 0.09 0.19 -0.04 2.88 3.11 2nniA1 ASN 231 HB3 -0.03 -0.07 0.03 -0.04 2.79 2.68 2nniA1 ASN 231 HD21 -0.06 -0.03 -0.02 -0.04 7.03 6.88 2nniA1 ASN 231 HD22 -0.04 -0.04 -0.00 -0.04 7.74 7.62 2nniA1 LYS 232 H 0.02 0.52 -0.08 -0.55 8.42 8.33 2nniA1 LYS 232 HA -0.01 -0.02 0.39 -0.75 4.32 3.93 2nniA1 LYS 232 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.87 2nniA1 LYS 232 HB3 0.00 0.09 0.14 -0.04 1.79 1.99 2nniA1 LYS 232 HG2 -0.01 0.03 -0.20 -0.04 1.46 1.24 2nniA1 LYS 232 HG3 -0.02 -0.07 -0.07 -0.04 1.46 1.26 2nniA1 LYS 232 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 2nniA1 LYS 232 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.57 2nniA1 LYS 232 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2nniA1 LYS 232 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.90 2nniA1 VAL 233 H 0.03 0.54 -0.09 -0.55 8.24 8.17 2nniA1 VAL 233 HA 0.00 -0.02 0.38 -0.75 4.13 3.73 2nniA1 VAL 233 HB 0.05 0.16 0.18 -0.04 2.12 2.47 2nniA1 VAL 233 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 2nniA1 VAL 233 HG23 -0.01 0.05 0.08 -0.04 0.95 1.02 2nniA1 LEU 234 H 0.09 0.51 -0.06 -0.55 8.37 8.36 2nniA1 LEU 234 HA 0.04 0.04 0.46 -0.75 4.35 4.13 2nniA1 LEU 234 HB2 0.08 0.12 0.16 -0.04 1.64 1.96 2nniA1 LEU 234 HB3 0.04 -0.05 -0.01 -0.04 1.64 1.58 2nniA1 LEU 234 HG 0.17 -0.01 0.04 -0.04 1.64 1.80 2nniA1 LEU 234 HD13 0.18 -0.01 -0.03 -0.04 0.93 1.03 2nniA1 LEU 234 HD23 0.06 0.01 0.05 -0.04 0.89 0.98 2nniA1 LYS 235 H 0.01 0.65 -0.17 -0.55 8.42 8.35 2nniA1 LYS 235 HA -0.01 -0.02 0.49 -0.75 4.32 4.03 2nniA1 LYS 235 HB2 -0.02 0.04 0.11 -0.04 1.87 1.96 2nniA1 LYS 235 HB3 -0.02 0.14 0.23 -0.04 1.79 2.10 2nniA1 LYS 235 HG2 -0.04 -0.05 -0.20 -0.04 1.46 1.14 2nniA1 LYS 235 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.39 2nniA1 LYS 235 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.59 2nniA1 LYS 235 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.61 2nniA1 LYS 235 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.85 2nniA1 LYS 235 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2nniA1 ASN 236 H -0.03 0.74 0.05 -0.55 8.53 8.74 2nniA1 ASN 236 HA -0.09 -0.05 0.43 -0.75 4.76 4.29 2nniA1 ASN 236 HB2 -0.05 0.17 0.17 -0.04 2.88 3.12 2nniA1 ASN 236 HB3 -0.13 -0.05 -0.01 -0.04 2.79 2.55 2nniA1 ASN 236 HD21 -0.04 -0.08 -0.04 -0.04 7.03 6.82 2nniA1 ASN 236 HD22 -0.03 -0.01 -0.06 -0.04 7.74 7.60 2nniA1 VAL 237 H -0.03 0.49 -0.25 -0.55 8.24 7.91 2nniA1 VAL 237 HA -0.05 -0.01 0.46 -0.75 4.13 3.77 2nniA1 VAL 237 HB 0.01 0.12 0.19 -0.04 2.12 2.39 2nniA1 VAL 237 HG13 0.03 0.00 -0.03 -0.04 0.97 0.93 2nniA1 VAL 237 HG23 0.02 0.07 0.04 -0.04 0.95 1.03 2nniA1 ALA 238 H -0.01 0.61 -0.08 -0.55 8.40 8.37 2nniA1 ALA 238 HA 0.00 0.02 0.46 -0.75 4.34 4.07 2nniA1 ALA 238 HB3 -0.00 0.01 0.16 -0.04 1.41 1.54 2nniA1 LEU 239 H -0.04 0.77 0.07 -0.55 8.37 8.63 2nniA1 LEU 239 HA -0.01 -0.03 0.40 -0.75 4.35 3.95 2nniA1 LEU 239 HB2 -0.08 0.08 0.14 -0.04 1.64 1.74 2nniA1 LEU 239 HB3 -0.06 -0.08 0.02 -0.04 1.64 1.48 2nniA1 LEU 239 HG -0.04 0.23 0.12 -0.04 1.64 1.92 2nniA1 LEU 239 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.77 2nniA1 LEU 239 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.82 2nniA1 THR 240 H -0.10 0.63 -0.20 -0.55 8.28 8.07 2nniA1 THR 240 HA -0.07 -0.06 0.40 -0.75 4.39 3.91 2nniA1 THR 240 HB -0.13 0.16 0.20 -0.04 4.32 4.51 2nniA1 THR 240 HG23 -0.09 -0.03 -0.08 -0.04 1.22 0.98 2nniA1 ARG 241 H 0.00 0.61 -0.09 -0.55 8.46 8.43 2nniA1 ARG 241 HA 0.06 -0.05 0.38 -0.75 4.34 3.98 2nniA1 ARG 241 HB2 0.02 0.13 0.16 -0.04 1.90 2.18 2nniA1 ARG 241 HB3 0.04 -0.11 0.08 -0.04 1.80 1.76 2nniA1 ARG 241 HG2 0.04 -0.08 0.11 -0.04 1.67 1.70 2nniA1 ARG 241 HG3 0.02 0.33 0.16 -0.04 1.67 2.13 2nniA1 ARG 241 HD2 0.03 -0.05 0.02 -0.04 3.22 3.18 2nniA1 ARG 241 HD3 0.04 -0.09 0.00 -0.04 3.22 3.14 2nniA1 SER 242 H 0.03 0.49 -0.29 -0.55 8.46 8.14 2nniA1 SER 242 HA 0.03 -0.02 0.45 -0.75 4.49 4.19 2nniA1 SER 242 HB2 0.04 0.16 0.24 -0.04 3.95 4.36 2nniA1 SER 242 HB3 0.03 -0.09 0.05 -0.04 3.93 3.88 2nniA1 TYR 243 H 0.14 0.58 0.10 -0.55 8.29 8.56 2nniA1 TYR 243 HA -0.01 -0.05 0.37 -0.75 4.56 4.11 2nniA1 TYR 243 HB2 -0.04 -0.01 0.13 -0.04 3.06 3.09 2nniA1 TYR 243 HB3 -0.03 0.14 0.17 -0.04 2.98 3.21 2nniA1 TYR 243 HD2 0.01 0.01 -0.05 -0.04 7.15 7.09 2nniA1 TYR 243 HE2 0.05 -0.01 -0.04 -0.04 6.85 6.82 2nniA1 ILE 244 H 0.13 0.65 -0.19 -0.55 8.25 8.29 2nniA1 ILE 244 HA 0.02 0.00 0.42 -0.75 4.18 3.87 2nniA1 ILE 244 HB 0.11 0.12 0.18 -0.04 1.89 2.26 2nniA1 ILE 244 HG12 0.48 -0.06 -0.02 -0.04 1.49 1.85 2nniA1 ILE 244 HG13 0.24 0.20 0.01 -0.04 1.21 1.62 2nniA1 ILE 244 HG23 0.21 -0.02 -0.08 -0.04 0.93 0.99 2nniA1 ILE 244 HD13 0.25 -0.01 -0.02 -0.04 0.88 1.05 2nniA1 ARG 245 H 0.03 0.72 0.07 -0.55 8.46 8.72 2nniA1 ARG 245 HA 0.01 -0.07 0.41 -0.75 4.34 3.94 2nniA1 ARG 245 HB2 0.02 0.22 0.29 -0.04 1.90 2.38 2nniA1 ARG 245 HB3 0.01 -0.07 0.01 -0.04 1.80 1.71 2nniA1 ARG 245 HG2 0.02 -0.08 0.09 -0.04 1.67 1.66 2nniA1 ARG 245 HG3 0.03 0.04 0.12 -0.04 1.67 1.82 2nniA1 ARG 245 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 2nniA1 ARG 245 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 2nniA1 GLU 246 H -0.05 0.81 -0.07 -0.55 8.60 8.74 2nniA1 GLU 246 HA -0.03 -0.01 0.45 -0.75 4.29 3.94 2nniA1 GLU 246 HB2 -0.16 0.12 0.13 -0.04 2.09 2.14 2nniA1 GLU 246 HB3 -0.05 -0.06 0.05 -0.04 1.99 1.88 2nniA1 GLU 246 HG2 -0.00 -0.06 0.01 -0.04 2.34 2.25 2nniA1 GLU 246 HG3 -0.01 0.36 -0.10 -0.04 2.34 2.55 2nniA1 LYS 247 H -0.27 0.62 -0.15 -0.55 8.42 8.06 2nniA1 LYS 247 HA -0.15 -0.02 0.45 -0.75 4.32 3.85 2nniA1 LYS 247 HB2 -0.78 0.17 0.21 -0.04 1.87 1.42 2nniA1 LYS 247 HB3 -0.37 0.06 0.11 -0.04 1.79 1.55 2nniA1 LYS 247 HG2 -1.07 -0.01 0.01 -0.04 1.46 0.34 2nniA1 LYS 247 HG3 -0.17 -0.06 0.12 -0.04 1.46 1.32 2nniA1 LYS 247 HD2 -0.50 -0.01 0.03 -0.04 1.69 1.16 2nniA1 LYS 247 HD3 -0.71 -0.02 -0.00 -0.04 1.68 0.91 2nniA1 LYS 247 HE2 -0.11 -0.02 0.02 -0.04 2.99 2.84 2nniA1 LYS 247 HE3 -0.02 -0.06 -0.00 -0.04 2.99 2.87 2nniA1 VAL 248 H -0.03 0.46 -0.16 -0.55 8.24 7.96 2nniA1 VAL 248 HA -0.00 0.03 0.53 -0.75 4.13 3.93 2nniA1 VAL 248 HB 0.03 0.05 0.01 -0.04 2.12 2.17 2nniA1 VAL 248 HG13 0.03 0.09 0.06 -0.04 0.97 1.11 2nniA1 VAL 248 HG23 0.04 -0.04 -0.01 -0.04 0.95 0.90 2nniA1 LYS 249 H 0.02 0.54 -0.12 -0.55 8.42 8.31 2nniA1 LYS 249 HA 0.05 -0.01 0.47 -0.75 4.32 4.07 2nniA1 LYS 249 HB2 0.01 0.18 0.16 -0.04 1.87 2.18 2nniA1 LYS 249 HB3 0.02 -0.06 0.06 -0.04 1.79 1.77 2nniA1 LYS 249 HG2 0.03 -0.08 0.05 -0.04 1.46 1.42 2nniA1 LYS 249 HG3 0.02 0.34 0.15 -0.04 1.46 1.93 2nniA1 LYS 249 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 2nniA1 LYS 249 HD3 0.02 -0.04 0.02 -0.04 1.68 1.63 2nniA1 LYS 249 HE2 0.01 0.02 -0.09 -0.04 2.99 2.89 2nniA1 LYS 249 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2nniA1 GLU 250 H 0.05 0.31 -0.28 -0.55 8.60 8.13 2nniA1 GLU 250 HA 0.01 0.03 0.32 -0.75 4.29 3.90 2nniA1 GLU 250 HB2 0.06 0.14 0.04 -0.04 2.09 2.28 2nniA1 GLU 250 HB3 -0.03 -0.03 0.01 -0.04 1.99 1.90 2nniA1 GLU 250 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 2nniA1 GLU 250 HG3 -0.01 0.22 0.20 -0.04 2.34 2.70 2nniA1 HIS 251 H 0.29 0.25 -0.42 -0.55 8.41 7.99 2nniA1 HIS 251 HA 0.04 0.04 0.23 -0.75 4.63 4.19 2nniA1 HIS 251 HB2 0.07 0.17 0.13 -0.04 3.26 3.59 2nniA1 HIS 251 HB3 0.08 -0.12 -0.12 -0.04 3.20 3.00 2nniA1 HIS 251 HD2 0.11 -0.19 -0.04 -0.04 6.97 6.80 2nniA1 HIS 251 HE1 0.10 0.01 0.02 -0.04 7.75 7.83 2nniA1 GLN 252 H 0.13 0.44 -0.17 -0.55 8.47 8.31 2nniA1 GLN 252 HA 0.08 -0.04 0.40 -0.75 4.36 4.05 2nniA1 GLN 252 HB2 0.05 0.09 0.20 -0.04 2.15 2.45 2nniA1 GLN 252 HB3 0.05 -0.06 0.05 -0.04 2.02 2.02 2nniA1 GLN 252 HG2 0.08 -0.07 0.03 -0.04 2.40 2.40 2nniA1 GLN 252 HG3 0.09 0.36 0.12 -0.04 2.39 2.92 2nniA1 GLN 252 HE21 0.05 -0.03 -0.01 -0.04 6.97 6.93 2nniA1 GLN 252 HE22 0.06 -0.02 -0.01 -0.04 7.69 7.69 2nniA1 ALA 253 H 0.04 0.61 -0.09 -0.55 8.40 8.42 2nniA1 ALA 253 HA 0.02 -0.01 0.48 -0.75 4.34 4.08 2nniA1 ALA 253 HB3 0.01 -0.01 0.16 -0.04 1.41 1.54 2nniA1 SER 254 H 0.02 0.23 0.07 -0.55 8.46 8.23 2nniA1 SER 254 HA -0.00 -0.06 0.28 -0.75 4.49 3.95 2nniA1 SER 254 HB2 -0.03 -0.15 0.16 -0.04 3.95 3.89 2nniA1 SER 254 HB3 -0.02 0.26 0.35 -0.04 3.93 4.48 2nniA1 LEU 255 H 0.03 0.19 0.27 -0.55 8.37 8.32 2nniA1 LEU 255 HA 0.04 0.00 0.48 -0.75 4.35 4.12 2nniA1 LEU 255 HB2 0.06 0.10 0.18 -0.04 1.64 1.94 2nniA1 LEU 255 HB3 0.03 0.01 0.26 -0.04 1.64 1.90 2nniA1 LEU 255 HG 0.03 -0.13 -0.43 -0.04 1.64 1.07 2nniA1 LEU 255 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.88 2nniA1 LEU 255 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2nniA1 ASP 256 H 0.02 0.21 0.14 -0.55 8.40 8.22 2nniA1 ASP 256 HA 0.01 0.15 0.90 -0.75 4.63 4.94 2nniA1 ASP 256 HB2 0.01 0.10 0.07 -0.04 2.71 2.85 2nniA1 ASP 256 HB3 0.01 0.11 0.25 -0.04 2.70 3.03 2nniA1 VAL 257 H 0.01 0.26 -0.08 -0.55 8.24 7.88 2nniA1 VAL 257 HA 0.01 0.05 0.21 -0.75 4.13 3.65 2nniA1 VAL 257 HB 0.00 0.03 0.07 -0.04 2.12 2.18 2nniA1 VAL 257 HG13 -0.00 0.01 -0.02 -0.04 0.97 0.92 2nniA1 VAL 257 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 2nniA1 ASN 258 H 0.00 0.00 -0.44 -0.55 8.53 7.55 2nniA1 ASN 258 HA -0.01 0.13 0.51 -0.75 4.76 4.63 2nniA1 ASN 258 HB2 -0.00 -0.04 0.03 -0.04 2.88 2.82 2nniA1 ASN 258 HB3 -0.00 0.03 -0.04 -0.04 2.79 2.73 2nniA1 ASN 258 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.96 2nniA1 ASN 258 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68 2nniA1 ASN 259 H 0.01 0.36 -0.20 -0.55 8.53 8.15 2nniA1 ASN 259 HA 0.01 0.16 0.68 -0.75 4.76 4.86 2nniA1 ASN 259 HB2 0.01 -0.00 0.08 -0.04 2.88 2.93 2nniA1 ASN 259 HB3 0.00 0.04 0.04 -0.04 2.79 2.82 2nniA1 ASN 259 HD21 0.00 -0.04 0.06 -0.04 7.03 7.01 2nniA1 ASN 259 HD22 0.01 0.15 0.26 -0.04 7.74 8.13 2nniA1 PRO 260 HA 0.04 -0.07 0.48 -0.51 4.44 4.38 2nniA1 PRO 260 HB2 0.02 0.21 -0.16 -0.04 2.28 2.31 2nniA1 PRO 260 HB3 0.04 -0.14 -0.01 -0.04 2.02 1.86 2nniA1 PRO 260 HG2 -0.00 0.06 -0.06 -0.04 2.03 1.98 2nniA1 PRO 260 HG3 0.01 0.05 -0.10 -0.04 2.03 1.96 2nniA1 PRO 260 HD2 0.01 0.05 0.04 -0.04 3.68 3.74 2nniA1 PRO 260 HD3 0.00 0.21 -0.16 -0.04 3.65 3.66 2nniA1 ARG 261 H 0.08 -0.07 0.24 -0.55 8.46 8.16 2nniA1 ARG 261 HA 0.05 0.16 0.78 -0.75 4.34 4.57 2nniA1 ARG 261 HB2 0.09 -0.12 0.15 -0.04 1.90 1.98 2nniA1 ARG 261 HB3 0.06 0.00 0.03 -0.04 1.80 1.85 2nniA1 ARG 261 HG2 0.02 0.02 0.04 -0.04 1.67 1.71 2nniA1 ARG 261 HG3 0.03 0.04 0.08 -0.04 1.67 1.77 2nniA1 ARG 261 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.13 2nniA1 ARG 261 HD3 -0.02 0.04 0.03 -0.04 3.22 3.23 2nniA1 ASP 262 H 0.13 -0.13 0.14 -0.55 8.40 8.00 2nniA1 ASP 262 HA 0.10 0.34 0.68 -0.75 4.63 5.00 2nniA1 ASP 262 HB2 0.16 -0.00 -0.09 -0.04 2.71 2.74 2nniA1 ASP 262 HB3 0.16 0.11 -0.16 -0.04 2.70 2.76 2nniA1 PHE 263 H 0.22 0.54 0.38 -0.55 8.34 8.93 2nniA1 PHE 263 HA 0.07 0.16 0.49 -0.75 4.62 4.59 2nniA1 PHE 263 HB2 -0.02 0.21 0.09 -0.04 3.15 3.39 2nniA1 PHE 263 HB3 -0.01 -0.09 0.17 -0.04 3.06 3.10 2nniA1 PHE 263 HD2 0.02 0.04 -0.18 -0.04 7.28 7.13 2nniA1 PHE 263 HE2 0.07 0.01 -0.09 -0.04 7.38 7.33 2nniA1 PHE 263 HZ 0.41 -0.02 -0.08 -0.04 7.32 7.60 2nniA1 ILE 264 H 0.20 0.30 0.07 -0.55 8.25 8.27 2nniA1 ILE 264 HA 0.17 0.04 0.42 -0.75 4.18 4.06 2nniA1 ILE 264 HB -0.18 0.02 0.10 -0.04 1.89 1.79 2nniA1 ILE 264 HG12 0.08 -0.07 0.02 -0.04 1.49 1.48 2nniA1 ILE 264 HG13 0.08 0.12 0.17 -0.04 1.21 1.54 2nniA1 ILE 264 HG23 -0.04 -0.00 -0.10 -0.04 0.93 0.74 2nniA1 ILE 264 HD13 -0.10 -0.00 -0.03 -0.04 0.88 0.70 2nniA1 ASP 265 H 0.18 0.08 -0.28 -0.55 8.40 7.83 2nniA1 ASP 265 HA 0.14 0.07 0.35 -0.75 4.63 4.44 2nniA1 ASP 265 HB2 0.12 0.04 0.19 -0.04 2.71 3.02 2nniA1 ASP 265 HB3 0.08 0.10 0.02 -0.04 2.70 2.86 2nniA1 CYS 266 H 0.05 0.40 -0.15 -0.55 8.50 8.25 2nniA1 CYS 266 HA 0.02 0.02 0.36 -0.75 4.58 4.23 2nniA1 CYS 266 HB2 -0.14 0.12 0.17 -0.04 2.97 3.07 2nniA1 CYS 266 HB3 -0.13 -0.03 0.08 -0.04 2.97 2.84 2nniA1 PHE 267 H 0.20 0.42 -0.28 -0.55 8.34 8.12 2nniA1 PHE 267 HA -0.16 0.03 0.46 -0.75 4.62 4.19 2nniA1 PHE 267 HB2 -0.08 0.12 0.10 -0.04 3.15 3.26 2nniA1 PHE 267 HB3 0.00 0.05 0.09 -0.04 3.06 3.16 2nniA1 PHE 267 HD2 -0.28 0.05 -0.17 -0.04 7.28 6.84 2nniA1 PHE 267 HE2 -0.10 0.04 -0.13 -0.04 7.38 7.15 2nniA1 PHE 267 HZ -0.17 -0.03 -0.11 -0.04 7.32 6.97 2nniA1 LEU 268 H 0.19 0.74 0.03 -0.55 8.37 8.78 2nniA1 LEU 268 HA 0.12 -0.05 0.34 -0.75 4.35 4.01 2nniA1 LEU 268 HB2 0.10 0.13 0.17 -0.04 1.64 1.99 2nniA1 LEU 268 HB3 0.08 -0.04 0.01 -0.04 1.64 1.64 2nniA1 LEU 268 HG 0.15 0.16 0.05 -0.04 1.64 1.96 2nniA1 LEU 268 HD13 0.14 -0.02 -0.18 -0.04 0.93 0.82 2nniA1 LEU 268 HD23 0.12 -0.02 -0.02 -0.04 0.89 0.93 2nniA1 ILE 269 H 0.03 0.65 -0.20 -0.55 8.25 8.18 2nniA1 ILE 269 HA -0.01 -0.02 0.40 -0.75 4.18 3.80 2nniA1 ILE 269 HB -0.01 0.13 0.12 -0.04 1.89 2.09 2nniA1 ILE 269 HG12 0.03 0.37 -0.00 -0.04 1.49 1.84 2nniA1 ILE 269 HG13 0.01 0.04 -0.06 -0.04 1.21 1.15 2nniA1 ILE 269 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.78 2nniA1 ILE 269 HD13 0.01 -0.04 -0.06 -0.04 0.88 0.75 2nniA1 LYS 270 H -0.10 0.54 -0.11 -0.55 8.42 8.20 2nniA1 LYS 270 HA -0.23 -0.03 0.42 -0.75 4.32 3.73 2nniA1 LYS 270 HB2 -0.16 0.11 0.19 -0.04 1.87 1.96 2nniA1 LYS 270 HB3 -0.73 0.09 0.21 -0.04 1.79 1.32 2nniA1 LYS 270 HG2 -1.52 -0.02 0.01 -0.04 1.46 -0.12 2nniA1 LYS 270 HG3 -1.34 -0.06 -0.14 -0.04 1.46 -0.12 2nniA1 LYS 270 HD2 -0.35 -0.04 0.11 -0.04 1.69 1.37 2nniA1 LYS 270 HD3 -0.24 0.05 0.05 -0.04 1.68 1.50 2nniA1 LYS 270 HE2 -0.45 0.02 0.01 -0.04 2.99 2.53 2nniA1 LYS 270 HE3 -0.63 -0.06 0.01 -0.04 2.99 2.27 2nniA1 MET 271 H -0.25 0.76 -0.12 -0.55 8.47 8.32 2nniA1 MET 271 HA -0.11 -0.00 0.36 -0.75 4.52 4.01 2nniA1 MET 271 HB2 -0.01 0.16 0.13 -0.04 2.15 2.40 2nniA1 MET 271 HB3 0.01 -0.04 -0.08 -0.04 2.03 1.88 2nniA1 MET 271 HG2 0.05 0.32 -0.39 -0.04 2.63 2.57 2nniA1 MET 271 HG3 -0.16 0.03 -0.19 -0.04 2.56 2.20 2nniA1 MET 271 HE3 0.09 -0.02 -0.00 -0.04 2.10 2.13 2nniA1 GLU 272 H -0.06 0.53 -0.24 -0.55 8.60 8.28 2nniA1 GLU 272 HA -0.02 -0.04 0.37 -0.75 4.29 3.84 2nniA1 GLU 272 HB2 -0.02 0.02 0.18 -0.04 2.09 2.23 2nniA1 GLU 272 HB3 -0.04 0.28 0.24 -0.04 1.99 2.42 2nniA1 GLU 272 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.25 2nniA1 GLU 272 HG3 -0.02 -0.02 -0.18 -0.04 2.34 2.08 2nniA1 GLN 273 H -0.09 0.43 -0.11 -0.55 8.47 8.15 2nniA1 GLN 273 HA -0.05 -0.01 0.45 -0.75 4.36 3.99 2nniA1 GLN 273 HB2 -0.13 0.15 0.18 -0.04 2.15 2.31 2nniA1 GLN 273 HB3 -0.08 -0.09 0.05 -0.04 2.02 1.87 2nniA1 GLN 273 HG2 -0.06 -0.07 0.06 -0.04 2.40 2.29 2nniA1 GLN 273 HG3 -0.08 0.17 0.12 -0.04 2.39 2.56 2nniA1 GLN 273 HE21 -0.09 -0.03 -0.04 -0.04 6.97 6.77 2nniA1 GLN 273 HE22 -0.07 0.03 -0.12 -0.04 7.69 7.49 2nniA1 GLU 274 H -0.09 0.48 -0.07 -0.55 8.60 8.36 2nniA1 GLU 274 HA -0.02 -0.05 0.54 -0.75 4.29 4.01 2nniA1 GLU 274 HB2 0.00 0.19 0.04 -0.04 2.09 2.28 2nniA1 GLU 274 HB3 0.03 -0.13 0.18 -0.04 1.99 2.02 2nniA1 GLU 274 HG2 -0.18 0.33 0.10 -0.04 2.34 2.55 2nniA1 GLU 274 HG3 0.04 -0.16 0.03 -0.04 2.34 2.21 2nniA1 LYS 275 H -0.02 0.42 -0.70 -0.55 8.42 7.56 2nniA1 LYS 275 HA 0.00 -0.00 0.29 -0.75 4.32 3.85 2nniA1 LYS 275 HB2 -0.01 0.64 0.26 -0.04 1.87 2.72 2nniA1 LYS 275 HB3 -0.01 -0.12 0.03 -0.04 1.79 1.65 2nniA1 LYS 275 HG2 0.00 -0.06 -0.04 -0.04 1.46 1.31 2nniA1 LYS 275 HG3 0.00 -0.04 0.07 -0.04 1.46 1.46 2nniA1 LYS 275 HD2 -0.00 0.07 0.07 -0.04 1.69 1.79 2nniA1 LYS 275 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.60 2nniA1 LYS 275 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 2nniA1 LYS 275 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 2nniA1 ASP 276 H -0.00 0.05 -0.47 -0.55 8.40 7.43 2nniA1 ASP 276 HA 0.00 0.09 0.60 -0.75 4.63 4.57 2nniA1 ASP 276 HB2 -0.00 -0.04 0.08 -0.04 2.71 2.70 2nniA1 ASP 276 HB3 0.00 -0.05 0.04 -0.04 2.70 2.65 2nniA1 ASN 277 H 0.00 0.14 0.10 -0.55 8.53 8.23 2nniA1 ASN 277 HA 0.01 -0.05 0.48 -0.75 4.76 4.45 2nniA1 ASN 277 HB2 0.01 0.01 0.18 -0.04 2.88 3.04 2nniA1 ASN 277 HB3 0.02 0.11 0.27 -0.04 2.79 3.15 2nniA1 ASN 277 HD21 0.02 0.05 -0.08 -0.04 7.03 6.98 2nniA1 ASN 277 HD22 0.01 0.07 0.07 -0.04 7.74 7.85 2nniA1 GLN 278 H 0.01 0.14 0.32 -0.55 8.47 8.40 2nniA1 GLN 278 HA 0.02 0.20 0.48 -0.75 4.36 4.30 2nniA1 GLN 278 HB2 0.01 0.11 0.18 -0.04 2.15 2.41 2nniA1 GLN 278 HB3 0.01 -0.07 0.11 -0.04 2.02 2.04 2nniA1 GLN 278 HG2 0.01 -0.02 0.08 -0.04 2.40 2.42 2nniA1 GLN 278 HG3 0.01 -0.04 0.08 -0.04 2.39 2.41 2nniA1 GLN 278 HE21 0.02 -0.01 0.05 -0.04 6.97 6.99 2nniA1 GLN 278 HE22 0.01 -0.04 0.14 -0.04 7.69 7.77 2nniA1 LYS 279 H 0.02 -0.01 -0.44 -0.55 8.42 7.43 2nniA1 LYS 279 HA 0.01 0.26 0.85 -0.75 4.32 4.69 2nniA1 LYS 279 HB2 0.02 -0.05 -0.00 -0.04 1.87 1.80 2nniA1 LYS 279 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 2nniA1 LYS 279 HG2 0.01 -0.06 -0.16 -0.04 1.46 1.21 2nniA1 LYS 279 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.39 2nniA1 LYS 279 HD2 0.01 0.23 -0.17 -0.04 1.69 1.72 2nniA1 LYS 279 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 2nniA1 LYS 279 HE2 0.01 0.04 0.09 -0.04 2.99 3.09 2nniA1 LYS 279 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2nniA1 SER 280 H 0.03 0.39 -0.28 -0.55 8.46 8.05 2nniA1 SER 280 HA 0.04 -0.02 0.45 -0.75 4.49 4.20 2nniA1 SER 280 HB2 0.05 0.01 0.14 -0.04 3.95 4.11 2nniA1 SER 280 HB3 0.06 0.18 0.00 -0.04 3.93 4.13 2nniA1 GLU 281 H -0.05 0.09 0.15 -0.55 8.60 8.25 2nniA1 GLU 281 HA -0.09 0.13 0.41 -0.75 4.29 3.98 2nniA1 GLU 281 HB2 -0.65 -0.02 0.04 -0.04 2.09 1.42 2nniA1 GLU 281 HB3 -0.26 0.01 0.10 -0.04 1.99 1.80 2nniA1 GLU 281 HG2 -0.08 -0.01 0.10 -0.04 2.34 2.31 2nniA1 GLU 281 HG3 -0.12 0.01 0.03 -0.04 2.34 2.22 2nniA1 PHE 282 H -0.03 0.05 -0.20 -0.55 8.34 7.62 2nniA1 PHE 282 HA -0.06 0.01 0.46 -0.75 4.62 4.28 2nniA1 PHE 282 HB2 -0.25 0.05 0.07 -0.04 3.15 2.98 2nniA1 PHE 282 HB3 -0.64 0.03 -0.03 -0.04 3.06 2.38 2nniA1 PHE 282 HD2 -1.12 -0.02 -0.02 -0.04 7.28 6.08 2nniA1 PHE 282 HE2 -0.59 0.00 -0.03 -0.04 7.38 6.73 2nniA1 PHE 282 HZ -0.05 0.22 -0.05 -0.04 7.32 7.39 2nniA1 ASN 283 H 0.19 0.27 0.42 -0.55 8.53 8.86 2nniA1 ASN 283 HA 0.12 0.24 0.73 -0.75 4.76 5.09 2nniA1 ASN 283 HB2 0.06 -0.08 0.10 -0.04 2.88 2.92 2nniA1 ASN 283 HB3 0.06 0.23 -0.13 -0.04 2.79 2.91 2nniA1 ASN 283 HD21 0.01 -0.04 0.07 -0.04 7.03 7.02 2nniA1 ASN 283 HD22 0.02 0.22 -0.13 -0.04 7.74 7.81 2nniA1 ILE 284 H 0.09 0.27 0.14 -0.55 8.25 8.20 2nniA1 ILE 284 HA 0.10 0.07 0.33 -0.75 4.18 3.92 2nniA1 ILE 284 HB 0.05 0.04 0.06 -0.04 1.89 2.00 2nniA1 ILE 284 HG12 0.08 -0.01 0.11 -0.04 1.49 1.62 2nniA1 ILE 284 HG13 0.05 0.06 0.04 -0.04 1.21 1.33 2nniA1 ILE 284 HG23 0.04 0.01 0.06 -0.04 0.93 1.00 2nniA1 ILE 284 HD13 0.09 0.01 -0.02 -0.04 0.88 0.92 2nniA1 GLU 285 H 0.06 0.06 -0.54 -0.55 8.60 7.63 2nniA1 GLU 285 HA 0.02 0.18 0.67 -0.75 4.29 4.40 2nniA1 GLU 285 HB2 0.03 -0.00 0.08 -0.04 2.09 2.16 2nniA1 GLU 285 HB3 0.02 0.07 -0.05 -0.04 1.99 1.99 2nniA1 GLU 285 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.28 2nniA1 GLU 285 HG3 0.02 0.07 0.00 -0.04 2.34 2.40 2nniA1 ASN 286 H 0.05 0.26 0.10 -0.55 8.53 8.39 2nniA1 ASN 286 HA 0.00 0.05 0.63 -0.75 4.76 4.69 2nniA1 ASN 286 HB2 0.10 0.13 0.21 -0.04 2.88 3.28 2nniA1 ASN 286 HB3 0.03 -0.03 0.11 -0.04 2.79 2.86 2nniA1 ASN 286 HD21 -0.03 -0.00 0.11 -0.04 7.03 7.07 2nniA1 ASN 286 HD22 -0.06 0.52 0.24 -0.04 7.74 8.40 2nniA1 LEU 287 H -0.10 0.31 -0.33 -0.55 8.37 7.70 2nniA1 LEU 287 HA -0.89 0.07 0.42 -0.75 4.35 3.19 2nniA1 LEU 287 HB2 -0.60 0.05 -0.02 -0.04 1.64 1.02 2nniA1 LEU 287 HB3 -0.13 0.08 0.06 -0.04 1.64 1.61 2nniA1 LEU 287 HG -0.11 0.02 -0.22 -0.04 1.64 1.29 2nniA1 LEU 287 HD13 -0.55 -0.02 -0.01 -0.04 0.93 0.31 2nniA1 LEU 287 HD23 0.12 0.00 -0.06 -0.04 0.89 0.91 2nniA1 VAL 288 H -0.04 0.43 -0.13 -0.55 8.24 7.95 2nniA1 VAL 288 HA 0.04 0.02 0.39 -0.75 4.13 3.83 2nniA1 VAL 288 HB 0.02 0.11 0.11 -0.04 2.12 2.32 2nniA1 VAL 288 HG13 0.06 -0.01 0.11 -0.04 0.97 1.09 2nniA1 VAL 288 HG23 0.02 0.13 0.15 -0.04 0.95 1.21 2nniA1 GLY 289 H -0.02 0.15 -0.67 -0.55 8.43 7.35 2nniA1 GLY 289 HA2 0.05 0.12 0.43 -0.51 4.01 4.10 2nniA1 GLY 289 HA3 0.02 0.03 0.22 -0.51 4.01 3.77 2nniA1 THR 290 H -0.04 1.03 0.16 -0.55 8.28 8.89 2nniA1 THR 290 HA 0.03 -0.15 0.43 -0.75 4.39 3.94 2nniA1 THR 290 HB -0.02 0.08 0.13 -0.04 4.32 4.47 2nniA1 THR 290 HG23 0.17 -0.00 -0.09 -0.04 1.22 1.26 2nniA1 VAL 291 H -0.02 0.50 -0.41 -0.55 8.24 7.77 2nniA1 VAL 291 HA -0.18 0.03 0.40 -0.75 4.13 3.62 2nniA1 VAL 291 HB 0.10 0.08 0.10 -0.04 2.12 2.36 2nniA1 VAL 291 HG13 0.22 -0.01 -0.17 -0.04 0.97 0.96 2nniA1 VAL 291 HG23 0.04 0.03 -0.01 -0.04 0.95 0.98 2nniA1 ALA 292 H 0.13 0.45 -0.14 -0.55 8.40 8.29 2nniA1 ALA 292 HA 0.43 -0.03 0.34 -0.75 4.34 4.33 2nniA1 ALA 292 HB3 0.19 0.05 0.16 -0.04 1.41 1.77 2nniA1 ASP 293 H 0.07 0.70 -0.13 -0.55 8.40 8.48 2nniA1 ASP 293 HA 0.05 0.00 0.38 -0.75 4.63 4.31 2nniA1 ASP 293 HB2 0.02 0.12 0.16 -0.04 2.71 2.97 2nniA1 ASP 293 HB3 0.03 -0.04 0.01 -0.04 2.70 2.66 2nniA1 LEU 294 H -0.09 0.53 -0.27 -0.55 8.37 8.00 2nniA1 LEU 294 HA -0.16 -0.05 0.31 -0.75 4.35 3.70 2nniA1 LEU 294 HB2 -0.36 0.23 0.20 -0.04 1.64 1.67 2nniA1 LEU 294 HB3 -0.42 -0.08 -0.03 -0.04 1.64 1.06 2nniA1 LEU 294 HG -0.33 0.23 0.09 -0.04 1.64 1.59 2nniA1 LEU 294 HD13 -0.86 -0.02 -0.06 -0.04 0.93 -0.05 2nniA1 LEU 294 HD23 -0.20 -0.03 -0.05 -0.04 0.89 0.58 2nniA1 PHE 295 H -0.04 0.44 -0.17 -0.55 8.34 8.02 2nniA1 PHE 295 HA -0.26 0.01 0.41 -0.75 4.62 4.03 2nniA1 PHE 295 HB2 -0.84 0.14 0.19 -0.04 3.15 2.60 2nniA1 PHE 295 HB3 -1.26 -0.04 -0.02 -0.04 3.06 1.70 2nniA1 PHE 295 HD2 -0.06 0.05 -0.03 -0.04 7.28 7.20 2nniA1 PHE 295 HE2 0.05 0.02 -0.07 -0.04 7.38 7.34 2nniA1 PHE 295 HZ 0.00 -0.02 -0.11 -0.04 7.32 7.16 2nniA1 VAL 296 H -0.18 0.52 0.02 -0.55 8.24 8.05 2nniA1 VAL 296 HA -0.14 -0.03 0.38 -0.75 4.13 3.58 2nniA1 VAL 296 HB 0.02 0.07 0.20 -0.04 2.12 2.37 2nniA1 VAL 296 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.85 2nniA1 VAL 296 HG23 0.14 0.02 0.03 -0.04 0.95 1.09 2nniA1 ALA 297 H -0.05 0.92 -0.06 -0.55 8.40 8.66 2nniA1 ALA 297 HA 0.01 0.07 0.50 -0.75 4.34 4.16 2nniA1 ALA 297 HB3 0.00 -0.02 0.03 -0.04 1.41 1.37 2nniA1 GLY 298 H -0.10 0.50 -0.22 -0.55 8.43 8.07 2nniA1 GLY 298 HA2 -0.02 0.13 0.96 -0.51 4.01 4.57 2nniA1 GLY 298 HA3 -0.06 0.01 0.30 -0.51 4.01 3.74 2nniA1 THR 299 H -0.09 0.44 -0.01 -0.55 8.28 8.07 2nniA1 THR 299 HA -0.03 0.16 0.73 -0.75 4.39 4.49 2nniA1 THR 299 HB -0.11 0.02 0.14 -0.04 4.32 4.32 2nniA1 THR 299 HG23 -0.02 -0.02 -0.14 -0.04 1.22 0.99 2nniA1 GLU 300 H -0.15 0.26 0.08 -0.55 8.60 8.25 2nniA1 GLU 300 HA -0.24 0.07 0.33 -0.75 4.29 3.69 2nniA1 GLU 300 HB2 -0.40 0.03 0.11 -0.04 2.09 1.79 2nniA1 GLU 300 HB3 -0.48 0.08 -0.01 -0.04 1.99 1.54 2nniA1 GLU 300 HG2 -2.90 0.06 -0.04 -0.04 2.34 -0.58 2nniA1 GLU 300 HG3 -0.88 0.02 -0.05 -0.04 2.34 1.39 2nniA1 THR 301 H -0.09 0.17 -0.25 -0.55 8.28 7.56 2nniA1 THR 301 HA -0.05 0.12 0.32 -0.75 4.39 4.02 2nniA1 THR 301 HB -0.01 -0.01 -0.06 -0.04 4.32 4.20 2nniA1 THR 301 HG23 -0.00 0.02 0.01 -0.04 1.22 1.21 2nniA1 THR 302 H -0.02 0.16 -0.44 -0.55 8.28 7.43 2nniA1 THR 302 HA 0.04 0.02 0.35 -0.75 4.39 4.04 2nniA1 THR 302 HB 0.02 0.15 0.10 -0.04 4.32 4.55 2nniA1 THR 302 HG23 0.12 -0.02 -0.11 -0.04 1.22 1.17 2nniA1 SER 303 H -0.05 0.59 -0.12 -0.55 8.46 8.34 2nniA1 SER 303 HA -0.06 0.04 0.33 -0.75 4.49 4.05 2nniA1 SER 303 HB2 -0.08 0.04 0.12 -0.04 3.95 3.98 2nniA1 SER 303 HB3 -0.11 0.07 0.11 -0.04 3.93 3.96 2nniA1 THR 304 H -0.06 0.66 -0.26 -0.55 8.28 8.07 2nniA1 THR 304 HA -0.01 -0.02 0.37 -0.75 4.39 3.98 2nniA1 THR 304 HB 0.01 0.04 0.16 -0.04 4.32 4.49 2nniA1 THR 304 HG23 0.06 0.03 -0.02 -0.04 1.22 1.25 2nniA1 THR 305 H 0.03 0.56 0.01 -0.55 8.28 8.33 2nniA1 THR 305 HA 0.14 0.02 0.32 -0.75 4.39 4.12 2nniA1 THR 305 HB 0.05 0.07 0.09 -0.04 4.32 4.49 2nniA1 THR 305 HG23 0.04 -0.02 -0.15 -0.04 1.22 1.06 2nniA1 LEU 306 H 0.05 0.70 -0.27 -0.55 8.37 8.30 2nniA1 LEU 306 HA 0.08 -0.03 0.39 -0.75 4.35 4.03 2nniA1 LEU 306 HB2 -0.00 0.20 0.15 -0.04 1.64 1.95 2nniA1 LEU 306 HB3 -0.00 -0.05 -0.06 -0.04 1.64 1.48 2nniA1 LEU 306 HG 0.07 0.01 -0.08 -0.04 1.64 1.61 2nniA1 LEU 306 HD13 -0.24 0.00 -0.03 -0.04 0.93 0.62 2nniA1 LEU 306 HD23 0.11 -0.02 -0.05 -0.04 0.89 0.89 2nniA1 ARG 307 H 0.04 0.73 0.01 -0.55 8.46 8.69 2nniA1 ARG 307 HA 0.12 -0.09 0.31 -0.75 4.34 3.93 2nniA1 ARG 307 HB2 -0.01 0.03 0.07 -0.04 1.90 1.95 2nniA1 ARG 307 HB3 0.02 0.15 0.09 -0.04 1.80 2.01 2nniA1 ARG 307 HG2 0.01 0.05 -0.12 -0.04 1.67 1.57 2nniA1 ARG 307 HG3 -0.06 -0.12 -0.04 -0.04 1.67 1.41 2nniA1 ARG 307 HD2 -0.26 -0.08 -0.04 -0.04 3.22 2.81 2nniA1 ARG 307 HD3 -0.11 -0.09 -0.06 -0.04 3.22 2.92 2nniA1 TYR 308 H 0.20 0.70 -0.30 -0.55 8.29 8.34 2nniA1 TYR 308 HA 0.11 0.02 0.43 -0.75 4.56 4.36 2nniA1 TYR 308 HB2 0.05 0.16 0.02 -0.04 3.06 3.25 2nniA1 TYR 308 HB3 0.06 0.02 0.02 -0.04 2.98 3.04 2nniA1 TYR 308 HD2 0.05 -0.03 -0.01 -0.04 7.15 7.12 2nniA1 TYR 308 HE2 0.08 0.05 -0.13 -0.04 6.85 6.81 2nniA1 GLY 309 H 0.16 0.78 -0.05 -0.55 8.43 8.78 2nniA1 GLY 309 HA2 0.03 -0.03 0.37 -0.51 4.01 3.87 2nniA1 GLY 309 HA3 0.08 0.05 0.32 -0.51 4.01 3.95 2nniA1 LEU 310 H 0.11 0.60 -0.11 -0.55 8.37 8.43 2nniA1 LEU 310 HA 0.04 0.01 0.43 -0.75 4.35 4.06 2nniA1 LEU 310 HB2 0.17 0.13 0.05 -0.04 1.64 1.95 2nniA1 LEU 310 HB3 0.08 -0.05 -0.10 -0.04 1.64 1.53 2nniA1 LEU 310 HG 0.12 0.06 -0.04 -0.04 1.64 1.75 2nniA1 LEU 310 HD13 0.28 -0.01 -0.11 -0.04 0.93 1.05 2nniA1 LEU 310 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.90 2nniA1 LEU 311 H 0.02 0.47 -0.26 -0.55 8.37 8.06 2nniA1 LEU 311 HA -0.60 -0.03 0.32 -0.75 4.35 3.29 2nniA1 LEU 311 HB2 -0.45 0.04 0.09 -0.04 1.64 1.28 2nniA1 LEU 311 HB3 0.03 0.21 0.15 -0.04 1.64 1.99 2nniA1 LEU 311 HG -0.13 -0.05 -0.26 -0.04 1.64 1.16 2nniA1 LEU 311 HD13 -0.69 -0.03 -0.03 -0.04 0.93 0.15 2nniA1 LEU 311 HD23 0.03 0.08 -0.00 -0.04 0.89 0.96 2nniA1 LEU 312 H -0.08 0.50 -0.26 -0.55 8.37 7.99 2nniA1 LEU 312 HA -0.19 0.03 0.45 -0.75 4.35 3.88 2nniA1 LEU 312 HB2 -0.42 0.14 0.12 -0.04 1.64 1.44 2nniA1 LEU 312 HB3 -1.47 -0.08 -0.02 -0.04 1.64 0.02 2nniA1 LEU 312 HG -0.06 0.10 0.02 -0.04 1.64 1.65 2nniA1 LEU 312 HD13 -0.32 -0.01 -0.06 -0.04 0.93 0.49 2nniA1 LEU 312 HD23 -0.65 -0.01 -0.01 -0.04 0.89 0.18 2nniA1 LEU 313 H -0.09 0.49 -0.17 -0.55 8.37 8.04 2nniA1 LEU 313 HA 0.03 0.04 0.50 -0.75 4.35 4.16 2nniA1 LEU 313 HB2 0.00 0.09 0.11 -0.04 1.64 1.80 2nniA1 LEU 313 HB3 0.04 -0.10 0.06 -0.04 1.64 1.60 2nniA1 LEU 313 HG 0.01 0.19 0.02 -0.04 1.64 1.82 2nniA1 LEU 313 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.80 2nniA1 LEU 313 HD23 0.11 -0.03 -0.04 -0.04 0.89 0.89 2nniA1 LEU 314 H -0.11 0.45 -0.39 -0.55 8.37 7.77 2nniA1 LEU 314 HA -0.07 0.02 0.39 -0.75 4.35 3.94 2nniA1 LEU 314 HB2 -0.19 0.17 0.05 -0.04 1.64 1.63 2nniA1 LEU 314 HB3 -0.21 0.14 0.07 -0.04 1.64 1.59 2nniA1 LEU 314 HG -0.16 -0.08 -0.19 -0.04 1.64 1.17 2nniA1 LEU 314 HD13 -0.22 -0.01 -0.09 -0.04 0.93 0.56 2nniA1 LEU 314 HD23 -0.10 -0.02 -0.16 -0.04 0.89 0.57 2nniA1 LYS 315 H -0.11 0.53 -0.06 -0.55 8.42 8.23 2nniA1 LYS 315 HA -0.15 -0.02 0.42 -0.75 4.32 3.81 2nniA1 LYS 315 HB2 -0.12 0.05 0.07 -0.04 1.87 1.82 2nniA1 LYS 315 HB3 -0.03 0.04 0.08 -0.04 1.79 1.84 2nniA1 LYS 315 HG2 -0.14 -0.03 -0.02 -0.04 1.46 1.23 2nniA1 LYS 315 HG3 -0.55 -0.06 -0.03 -0.04 1.46 0.78 2nniA1 LYS 315 HD2 -0.15 -0.10 0.11 -0.04 1.69 1.51 2nniA1 LYS 315 HD3 -0.10 0.05 0.02 -0.04 1.68 1.62 2nniA1 LYS 315 HE2 -0.06 -0.07 0.06 -0.04 2.99 2.88 2nniA1 LYS 315 HE3 -0.14 -0.14 0.04 -0.04 2.99 2.70 2nniA1 HIS 316 H 0.05 0.29 -0.70 -0.55 8.41 7.51 2nniA1 HIS 316 HA 0.01 0.15 0.95 -0.75 4.63 4.98 2nniA1 HIS 316 HB2 0.06 0.14 0.21 -0.04 3.26 3.62 2nniA1 HIS 316 HB3 0.13 -0.17 0.08 -0.04 3.20 3.20 2nniA1 HIS 316 HD2 -0.27 0.11 0.00 -0.04 6.97 6.77 2nniA1 HIS 316 HE1 0.05 -0.02 0.02 -0.04 7.75 7.75 2nniA1 PRO 317 HA 0.04 0.16 0.58 -0.51 4.44 4.71 2nniA1 PRO 317 HB2 0.01 -0.05 0.09 -0.04 2.28 2.29 2nniA1 PRO 317 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 2nniA1 PRO 317 HG2 -0.03 -0.03 0.08 -0.04 2.03 2.01 2nniA1 PRO 317 HG3 -0.02 0.27 0.06 -0.04 2.03 2.29 2nniA1 PRO 317 HD2 -0.02 0.01 0.17 -0.04 3.68 3.79 2nniA1 PRO 317 HD3 -0.07 0.38 -0.75 -0.04 3.65 3.17 2nniA1 GLU 318 H 0.06 0.21 -0.02 -0.55 8.60 8.30 2nniA1 GLU 318 HA 0.04 0.07 0.39 -0.75 4.29 4.03 2nniA1 GLU 318 HB2 0.03 0.02 0.10 -0.04 2.09 2.20 2nniA1 GLU 318 HB3 0.04 0.01 0.11 -0.04 1.99 2.11 2nniA1 GLU 318 HG2 0.09 0.02 -0.44 -0.04 2.34 1.97 2nniA1 GLU 318 HG3 0.06 0.02 -0.05 -0.04 2.34 2.33 2nniA1 VAL 319 H 0.15 0.19 -0.70 -0.55 8.24 7.33 2nniA1 VAL 319 HA 0.24 0.08 0.60 -0.75 4.13 4.29 2nniA1 VAL 319 HB 0.24 0.34 0.14 -0.04 2.12 2.80 2nniA1 VAL 319 HG13 0.26 -0.02 -0.18 -0.04 0.97 1.00 2nniA1 VAL 319 HG23 0.22 -0.02 -0.05 -0.04 0.95 1.06 2nniA1 THR 320 H 0.13 0.43 0.13 -0.55 8.28 8.42 2nniA1 THR 320 HA 0.13 -0.01 0.41 -0.75 4.39 4.15 2nniA1 THR 320 HB 0.06 0.05 0.24 -0.04 4.32 4.63 2nniA1 THR 320 HG23 0.07 -0.02 0.00 -0.04 1.22 1.23 2nniA1 ALA 321 H 0.06 0.57 -0.09 -0.55 8.40 8.39 2nniA1 ALA 321 HA 0.03 0.03 0.35 -0.75 4.34 3.99 2nniA1 ALA 321 HB3 0.02 0.03 0.04 -0.04 1.41 1.45 2nniA1 LYS 322 H 0.01 0.33 -0.35 -0.55 8.42 7.86 2nniA1 LYS 322 HA -0.09 0.01 0.43 -0.75 4.32 3.93 2nniA1 LYS 322 HB2 -0.43 0.10 0.12 -0.04 1.87 1.62 2nniA1 LYS 322 HB3 -0.64 -0.08 0.06 -0.04 1.79 1.09 2nniA1 LYS 322 HG2 -0.17 -0.06 0.04 -0.04 1.46 1.22 2nniA1 LYS 322 HG3 -0.10 0.30 0.17 -0.04 1.46 1.79 2nniA1 LYS 322 HD2 -0.49 -0.03 0.03 -0.04 1.69 1.16 2nniA1 LYS 322 HD3 -0.37 -0.05 0.02 -0.04 1.68 1.23 2nniA1 LYS 322 HE2 -0.08 -0.04 0.03 -0.04 2.99 2.86 2nniA1 LYS 322 HE3 -0.02 0.15 0.02 -0.04 2.99 3.09 2nniA1 VAL 323 H 0.17 0.53 -0.06 -0.55 8.24 8.32 2nniA1 VAL 323 HA 0.22 -0.09 0.44 -0.75 4.13 3.94 2nniA1 VAL 323 HB 0.13 0.16 0.19 -0.04 2.12 2.56 2nniA1 VAL 323 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.89 2nniA1 VAL 323 HG23 0.26 0.01 -0.03 -0.04 0.95 1.14 2nniA1 GLN 324 H 0.07 0.72 0.00 -0.55 8.47 8.71 2nniA1 GLN 324 HA 0.03 0.05 0.43 -0.75 4.36 4.11 2nniA1 GLN 324 HB2 0.04 0.07 0.11 -0.04 2.15 2.32 2nniA1 GLN 324 HB3 0.03 -0.02 0.05 -0.04 2.02 2.04 2nniA1 GLN 324 HG2 0.04 0.32 0.08 -0.04 2.40 2.81 2nniA1 GLN 324 HG3 0.06 -0.10 0.04 -0.04 2.39 2.35 2nniA1 GLN 324 HE21 0.06 -0.18 0.11 -0.04 6.97 6.92 2nniA1 GLN 324 HE22 0.06 0.50 0.18 -0.04 7.69 8.39 2nniA1 GLU 325 H 0.03 0.38 -0.42 -0.55 8.60 8.05 2nniA1 GLU 325 HA 0.03 0.02 0.48 -0.75 4.29 4.06 2nniA1 GLU 325 HB2 -0.00 0.05 0.11 -0.04 2.09 2.20 2nniA1 GLU 325 HB3 -0.01 0.18 0.21 -0.04 1.99 2.33 2nniA1 GLU 325 HG2 0.02 -0.07 0.06 -0.04 2.34 2.32 2nniA1 GLU 325 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 2nniA1 GLU 326 H 0.07 0.47 -0.05 -0.55 8.60 8.54 2nniA1 GLU 326 HA 0.13 0.07 0.57 -0.75 4.29 4.31 2nniA1 GLU 326 HB2 0.11 0.11 0.23 -0.04 2.09 2.49 2nniA1 GLU 326 HB3 0.09 -0.03 0.05 -0.04 1.99 2.06 2nniA1 GLU 326 HG2 0.11 0.03 0.08 -0.04 2.34 2.53 2nniA1 GLU 326 HG3 0.11 0.18 0.09 -0.04 2.34 2.68 2nniA1 ILE 327 H 0.05 0.69 -0.01 -0.55 8.25 8.43 2nniA1 ILE 327 HA 0.02 -0.04 0.33 -0.75 4.18 3.74 2nniA1 ILE 327 HB 0.01 0.13 0.16 -0.04 1.89 2.16 2nniA1 ILE 327 HG12 -0.02 -0.11 0.03 -0.04 1.49 1.34 2nniA1 ILE 327 HG13 0.02 0.20 0.09 -0.04 1.21 1.48 2nniA1 ILE 327 HG23 -0.02 0.00 -0.13 -0.04 0.93 0.74 2nniA1 ILE 327 HD13 -0.02 0.02 -0.05 -0.04 0.88 0.79 2nniA1 ASP 328 H 0.03 0.58 -0.26 -0.55 8.40 8.19 2nniA1 ASP 328 HA -0.04 -0.04 0.44 -0.75 4.63 4.24 2nniA1 ASP 328 HB2 0.01 0.19 0.17 -0.04 2.71 3.03 2nniA1 ASP 328 HB3 0.03 0.06 0.13 -0.04 2.70 2.88 2nniA1 HIS 329 H 0.13 0.48 -0.15 -0.55 8.41 8.32 2nniA1 HIS 329 HA 0.01 -0.00 0.47 -0.75 4.63 4.35 2nniA1 HIS 329 HB2 0.01 -0.06 0.16 -0.04 3.26 3.33 2nniA1 HIS 329 HB3 0.02 0.10 0.30 -0.04 3.20 3.58 2nniA1 HIS 329 HD2 0.02 -0.03 0.03 -0.04 6.97 6.94 2nniA1 HIS 329 HE1 0.00 -0.05 0.04 -0.04 7.75 7.70 2nniA1 VAL 330 H -0.02 0.71 -0.07 -0.55 8.24 8.31 2nniA1 VAL 330 HA -0.18 0.20 1.03 -0.75 4.13 4.42 2nniA1 VAL 330 HB -0.01 -0.02 -0.05 -0.04 2.12 1.99 2nniA1 VAL 330 HG13 0.03 -0.03 0.00 -0.04 0.97 0.93 2nniA1 VAL 330 HG23 -0.27 0.03 -0.07 -0.04 0.95 0.59 2nniA1 ILE 331 H -0.01 0.47 0.07 -0.55 8.25 8.23 2nniA1 ILE 331 HA 0.02 0.11 0.97 -0.75 4.18 4.52 2nniA1 ILE 331 HB -0.01 0.17 0.12 -0.04 1.89 2.13 2nniA1 ILE 331 HG12 0.05 -0.03 -0.18 -0.04 1.49 1.29 2nniA1 ILE 331 HG13 0.04 -0.09 -0.30 -0.04 1.21 0.81 2nniA1 ILE 331 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.66 2nniA1 ILE 331 HD13 0.05 -0.05 -0.04 -0.04 0.88 0.81 2nniA1 GLY 332 H -0.06 0.45 0.38 -0.55 8.43 8.66 2nniA1 GLY 332 HA2 -0.24 0.09 0.49 -0.51 4.01 3.84 2nniA1 GLY 332 HA3 -0.57 -0.03 0.54 -0.51 4.01 3.44 2nniA1 ARG 333 H -0.66 0.14 0.20 -0.55 8.46 7.59 2nniA1 ARG 333 HA -0.09 0.24 0.67 -0.75 4.34 4.40 2nniA1 ARG 333 HB2 -0.00 -0.03 0.01 -0.04 1.90 1.83 2nniA1 ARG 333 HB3 -0.03 0.06 0.13 -0.04 1.80 1.92 2nniA1 ARG 333 HG2 -0.03 0.02 0.03 -0.04 1.67 1.65 2nniA1 ARG 333 HG3 -0.09 0.06 -0.05 -0.04 1.67 1.55 2nniA1 ARG 333 HD2 -0.31 -0.13 0.16 -0.04 3.22 2.91 2nniA1 ARG 333 HD3 0.01 -0.00 0.04 -0.04 3.22 3.23 2nniA1 HIS 334 H -0.48 -0.01 -0.12 -0.55 8.41 7.25 2nniA1 HIS 334 HA 0.01 0.03 0.40 -0.75 4.63 4.32 2nniA1 HIS 334 HB2 0.01 0.19 0.05 -0.04 3.26 3.47 2nniA1 HIS 334 HB3 0.01 -0.04 0.07 -0.04 3.20 3.19 2nniA1 HIS 334 HD2 0.01 0.03 -0.06 -0.04 6.97 6.90 2nniA1 HIS 334 HE1 0.02 0.04 0.02 -0.04 7.75 7.79 2nniA1 ARG 335 H 0.02 0.36 -0.29 -0.55 8.46 8.01 2nniA1 ARG 335 HA 0.04 0.08 0.43 -0.75 4.34 4.14 2nniA1 ARG 335 HB2 0.03 -0.14 0.12 -0.04 1.90 1.87 2nniA1 ARG 335 HB3 0.05 0.05 -0.20 -0.04 1.80 1.67 2nniA1 ARG 335 HG2 0.06 -0.02 -0.15 -0.04 1.67 1.52 2nniA1 ARG 335 HG3 0.04 0.08 -0.32 -0.04 1.67 1.43 2nniA1 ARG 335 HD2 0.03 0.05 -0.05 -0.04 3.22 3.20 2nniA1 ARG 335 HD3 0.04 -0.10 -0.06 -0.04 3.22 3.06 2nniA1 SER 336 H 0.02 0.05 0.08 -0.55 8.46 8.06 2nniA1 SER 336 HA 0.02 0.18 0.50 -0.75 4.49 4.44 2nniA1 SER 336 HB2 0.02 -0.07 0.01 -0.04 3.95 3.87 2nniA1 SER 336 HB3 0.03 0.07 0.04 -0.04 3.93 4.02 2nniA1 PRO 337 HA 0.06 0.07 0.48 -0.51 4.44 4.53 2nniA1 PRO 337 HB2 0.03 -0.03 -0.05 -0.04 2.28 2.19 2nniA1 PRO 337 HB3 -0.00 0.08 0.02 -0.04 2.02 2.07 2nniA1 PRO 337 HG2 -0.01 -0.05 0.02 -0.04 2.03 1.96 2nniA1 PRO 337 HG3 -0.05 0.04 -0.16 -0.04 2.03 1.82 2nniA1 PRO 337 HD2 0.02 0.05 0.19 -0.04 3.68 3.89 2nniA1 PRO 337 HD3 -0.00 0.26 0.11 -0.04 3.65 3.99 2nniA1 CYS 338 H 0.11 0.21 0.20 -0.55 8.50 8.48 2nniA1 CYS 338 HA 0.05 0.19 0.73 -0.75 4.58 4.79 2nniA1 CYS 338 HB2 0.01 -0.07 0.09 -0.04 2.97 2.96 2nniA1 CYS 338 HB3 0.03 0.21 -0.14 -0.04 2.97 3.03 2nniA1 MET 339 H -0.01 0.18 0.12 -0.55 8.47 8.21 2nniA1 MET 339 HA -0.22 0.11 0.32 -0.75 4.52 3.97 2nniA1 MET 339 HB2 -0.09 -0.03 0.12 -0.04 2.15 2.11 2nniA1 MET 339 HB3 -0.17 0.05 0.02 -0.04 2.03 1.89 2nniA1 MET 339 HG2 -0.06 -0.02 0.10 -0.04 2.63 2.61 2nniA1 MET 339 HG3 -0.10 0.00 0.05 -0.04 2.56 2.46 2nniA1 MET 339 HE3 -0.31 0.01 -0.00 -0.04 2.10 1.76 2nniA1 GLN 340 H -0.05 0.06 -0.33 -0.55 8.47 7.60 2nniA1 GLN 340 HA -0.14 0.07 0.31 -0.75 4.36 3.85 2nniA1 GLN 340 HB2 -0.02 -0.06 0.05 -0.04 2.15 2.08 2nniA1 GLN 340 HB3 -0.01 0.10 -0.08 -0.04 2.02 1.99 2nniA1 GLN 340 HG2 -0.07 -0.00 0.08 -0.04 2.40 2.36 2nniA1 GLN 340 HG3 -0.02 -0.02 0.01 -0.04 2.39 2.32 2nniA1 GLN 340 HE21 0.09 0.03 -0.02 -0.04 6.97 7.04 2nniA1 GLN 340 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.62 2nniA1 ASP 341 H -0.01 0.41 -0.28 -0.55 8.40 7.98 2nniA1 ASP 341 HA 0.05 0.12 0.42 -0.75 4.63 4.46 2nniA1 ASP 341 HB2 0.22 0.05 0.03 -0.04 2.71 2.97 2nniA1 ASP 341 HB3 0.13 0.03 -0.05 -0.04 2.70 2.77 2nniA1 ARG 342 H -0.33 0.37 -0.24 -0.55 8.46 7.71 2nniA1 ARG 342 HA -0.11 0.03 0.26 -0.75 4.34 3.76 2nniA1 ARG 342 HB2 -1.61 -0.01 0.09 -0.04 1.90 0.33 2nniA1 ARG 342 HB3 -0.55 0.08 0.03 -0.04 1.80 1.32 2nniA1 ARG 342 HG2 -0.30 -0.01 0.04 -0.04 1.67 1.37 2nniA1 ARG 342 HG3 -0.68 -0.01 -0.02 -0.04 1.67 0.93 2nniA1 ARG 342 HD2 -0.35 0.01 -0.18 -0.04 3.22 2.66 2nniA1 ARG 342 HD3 -0.33 -0.01 -0.07 -0.04 3.22 2.77 2nniA1 SER 343 H -0.34 0.31 -0.48 -0.55 8.46 7.41 2nniA1 SER 343 HA -0.21 0.05 0.44 -0.75 4.49 4.02 2nniA1 SER 343 HB2 -0.23 -0.03 0.08 -0.04 3.95 3.73 2nniA1 SER 343 HB3 -0.26 -0.05 0.06 -0.04 3.93 3.63 2nniA1 HIS 344 H -0.21 0.68 -0.24 -0.55 8.41 8.10 2nniA1 HIS 344 HA -0.01 0.15 0.86 -0.75 4.63 4.88 2nniA1 HIS 344 HB2 -0.03 0.09 0.11 -0.04 3.26 3.39 2nniA1 HIS 344 HB3 -0.05 -0.02 0.18 -0.04 3.20 3.27 2nniA1 HIS 344 HD2 -0.01 0.06 -0.13 -0.04 6.97 6.84 2nniA1 HIS 344 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.62 2nniA1 MET 345 H 0.01 0.29 -0.42 -0.55 8.47 7.79 2nniA1 MET 345 HA 0.11 0.18 0.85 -0.75 4.52 4.90 2nniA1 MET 345 HB2 0.18 -0.00 0.09 -0.04 2.15 2.37 2nniA1 MET 345 HB3 0.16 -0.15 0.09 -0.04 2.03 2.08 2nniA1 MET 345 HG2 0.08 0.06 -0.20 -0.04 2.63 2.53 2nniA1 MET 345 HG3 0.10 0.13 -0.42 -0.04 2.56 2.33 2nniA1 MET 345 HE3 0.07 -0.01 -0.19 -0.04 2.10 1.93 2nniA1 PRO 346 HA 0.08 0.07 0.43 -0.51 4.44 4.51 2nniA1 PRO 346 HB2 0.17 0.11 0.02 -0.04 2.28 2.54 2nniA1 PRO 346 HB3 0.12 -0.04 0.18 -0.04 2.02 2.24 2nniA1 PRO 346 HG2 0.16 -0.10 0.13 -0.04 2.03 2.18 2nniA1 PRO 346 HG3 0.11 0.14 0.11 -0.04 2.03 2.35 2nniA1 PRO 346 HD2 0.12 0.20 0.07 -0.04 3.68 4.03 2nniA1 PRO 346 HD3 0.09 0.18 -0.18 -0.04 3.65 3.71 2nniA1 TYR 347 H 0.25 0.19 -0.15 -0.55 8.29 8.03 2nniA1 TYR 347 HA 0.10 0.12 0.40 -0.75 4.56 4.42 2nniA1 TYR 347 HB2 0.06 0.09 0.07 -0.04 3.06 3.24 2nniA1 TYR 347 HB3 0.07 -0.02 0.02 -0.04 2.98 3.02 2nniA1 TYR 347 HD2 0.05 0.02 -0.18 -0.04 7.15 7.00 2nniA1 TYR 347 HE2 0.02 0.07 -0.05 -0.04 6.85 6.86 2nniA1 THR 348 H 0.21 0.16 -0.12 -0.55 8.28 7.98 2nniA1 THR 348 HA 0.06 0.03 0.38 -0.75 4.39 4.11 2nniA1 THR 348 HB 0.20 0.12 0.05 -0.04 4.32 4.65 2nniA1 THR 348 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 2nniA1 ASP 349 H 0.08 0.32 -0.55 -0.55 8.40 7.70 2nniA1 ASP 349 HA 0.06 0.01 0.47 -0.75 4.63 4.41 2nniA1 ASP 349 HB2 -0.13 0.16 0.10 -0.04 2.71 2.81 2nniA1 ASP 349 HB3 -0.20 0.13 0.11 -0.04 2.70 2.70 2nniA1 ALA 350 H 0.12 0.52 0.05 -0.55 8.40 8.54 2nniA1 ALA 350 HA 0.25 0.02 0.46 -0.75 4.34 4.31 2nniA1 ALA 350 HB3 -0.03 0.06 0.09 -0.04 1.41 1.50 2nniA1 VAL 351 H -0.20 0.65 -0.14 -0.55 8.24 8.00 2nniA1 VAL 351 HA -0.20 -0.01 0.35 -0.75 4.13 3.52 2nniA1 VAL 351 HB -0.06 0.09 0.12 -0.04 2.12 2.23 2nniA1 VAL 351 HG13 0.13 -0.00 -0.22 -0.04 0.97 0.84 2nniA1 VAL 351 HG23 -0.32 0.01 -0.04 -0.04 0.95 0.56 2nniA1 VAL 352 H 0.03 0.58 -0.10 -0.55 8.24 8.20 2nniA1 VAL 352 HA 0.05 0.01 0.36 -0.75 4.13 3.80 2nniA1 VAL 352 HB 0.06 0.09 0.09 -0.04 2.12 2.31 2nniA1 VAL 352 HG13 0.05 -0.02 -0.07 -0.04 0.97 0.89 2nniA1 VAL 352 HG23 0.09 0.09 0.03 -0.04 0.95 1.12 2nniA1 HIS 353 H -0.00 0.50 -0.40 -0.55 8.41 7.96 2nniA1 HIS 353 HA -0.23 0.01 0.55 -0.75 4.63 4.21 2nniA1 HIS 353 HB2 -0.58 0.17 0.19 -0.04 3.26 3.00 2nniA1 HIS 353 HB3 -2.34 -0.03 -0.02 -0.04 3.20 0.77 2nniA1 HIS 353 HD2 -2.56 -0.03 0.03 -0.04 6.97 4.37 2nniA1 HIS 353 HE1 -0.32 -0.04 -0.04 -0.04 7.75 7.31 2nniA1 GLU 354 H -0.12 0.68 -0.01 -0.55 8.60 8.61 2nniA1 GLU 354 HA 0.17 0.06 0.47 -0.75 4.29 4.23 2nniA1 GLU 354 HB2 0.04 0.02 -0.00 -0.04 2.09 2.11 2nniA1 GLU 354 HB3 -0.28 0.08 0.04 -0.04 1.99 1.79 2nniA1 GLU 354 HG2 -0.78 -0.20 -0.32 -0.04 2.34 1.00 2nniA1 GLU 354 HG3 -0.35 0.01 -0.11 -0.04 2.34 1.85 2nniA1 ILE 355 H 0.08 0.44 -0.31 -0.55 8.25 7.91 2nniA1 ILE 355 HA 0.33 0.06 0.44 -0.75 4.18 4.25 2nniA1 ILE 355 HB 0.10 0.08 0.08 -0.04 1.89 2.10 2nniA1 ILE 355 HG12 0.22 -0.02 -0.03 -0.04 1.49 1.62 2nniA1 ILE 355 HG13 0.28 0.23 -0.08 -0.04 1.21 1.59 2nniA1 ILE 355 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.76 2nniA1 ILE 355 HD13 0.10 -0.04 -0.06 -0.04 0.88 0.84 2nniA1 GLN 356 H 0.07 0.32 -0.29 -0.55 8.47 8.03 2nniA1 GLN 356 HA -0.05 0.03 0.44 -0.75 4.36 4.02 2nniA1 GLN 356 HB2 0.15 0.12 0.12 -0.04 2.15 2.51 2nniA1 GLN 356 HB3 -0.21 -0.09 0.00 -0.04 2.02 1.68 2nniA1 GLN 356 HG2 -0.00 -0.07 -0.03 -0.04 2.40 2.26 2nniA1 GLN 356 HG3 0.06 0.43 0.17 -0.04 2.39 3.01 2nniA1 GLN 356 HE21 0.50 -0.08 -0.07 -0.04 6.97 7.27 2nniA1 GLN 356 HE22 0.14 0.08 -0.05 -0.04 7.69 7.83 2nniA1 ARG 357 H 0.14 0.53 -0.07 -0.55 8.46 8.51 2nniA1 ARG 357 HA -0.11 -0.05 0.39 -0.75 4.34 3.82 2nniA1 ARG 357 HB2 0.32 0.00 0.12 -0.04 1.90 2.30 2nniA1 ARG 357 HB3 0.09 0.02 0.10 -0.04 1.80 1.97 2nniA1 ARG 357 HG2 -0.40 0.14 0.03 -0.04 1.67 1.40 2nniA1 ARG 357 HG3 -0.26 -0.15 0.10 -0.04 1.67 1.32 2nniA1 ARG 357 HD2 -2.12 0.05 -0.00 -0.04 3.22 1.11 2nniA1 ARG 357 HD3 -0.72 -0.10 -0.05 -0.04 3.22 2.31 2nniA1 TYR 358 H 0.16 0.40 -0.35 -0.55 8.29 7.95 2nniA1 TYR 358 HA -0.03 0.16 0.44 -0.75 4.56 4.38 2nniA1 TYR 358 HB2 0.14 -0.01 0.05 -0.04 3.06 3.21 2nniA1 TYR 358 HB3 0.09 -0.00 0.11 -0.04 2.98 3.14 2nniA1 TYR 358 HD2 -0.07 0.05 -0.26 -0.04 7.15 6.83 2nniA1 TYR 358 HE2 0.08 0.20 -0.11 -0.04 6.85 6.98 2nniA1 SER 359 H -0.02 0.50 -0.09 -0.55 8.46 8.30 2nniA1 SER 359 HA -0.61 0.05 0.29 -0.75 4.49 3.46 2nniA1 SER 359 HB2 -0.82 -0.06 0.00 -0.04 3.95 3.02 2nniA1 SER 359 HB3 -0.50 0.06 0.09 -0.04 3.93 3.54 2nniA1 ASP 360 H -0.09 0.27 -0.73 -0.55 8.40 7.31 2nniA1 ASP 360 HA -0.06 -0.01 0.21 -0.75 4.63 4.01 2nniA1 ASP 360 HB2 0.09 0.26 -0.12 -0.04 2.71 2.90 2nniA1 ASP 360 HB3 0.03 0.04 -0.22 -0.04 2.70 2.51 2nniA1 LEU 361 H -0.05 0.07 -0.15 -0.55 8.37 7.69 2nniA1 LEU 361 HA 0.05 0.20 0.28 -0.75 4.35 4.13 2nniA1 LEU 361 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.61 2nniA1 LEU 361 HB3 -0.07 -0.04 0.06 -0.04 1.64 1.55 2nniA1 LEU 361 HG 0.02 -0.00 -0.13 -0.04 1.64 1.48 2nniA1 LEU 361 HD13 0.05 0.04 0.03 -0.04 0.93 1.01 2nniA1 LEU 361 HD23 -0.03 -0.03 0.00 -0.04 0.89 0.79 2nniA1 VAL 362 H -0.03 0.09 -0.26 -0.55 8.24 7.49 2nniA1 VAL 362 HA 0.03 0.36 0.99 -0.75 4.13 4.75 2nniA1 VAL 362 HB -0.01 -0.02 0.20 -0.04 2.12 2.24 2nniA1 VAL 362 HG13 0.03 -0.08 -0.07 -0.04 0.97 0.81 2nniA1 VAL 362 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 2nniA1 PRO 363 HA 0.04 -0.04 0.47 -0.51 4.44 4.40 2nniA1 PRO 363 HB2 0.03 -0.02 0.05 -0.04 2.28 2.30 2nniA1 PRO 363 HB3 0.03 -0.01 0.08 -0.04 2.02 2.08 2nniA1 PRO 363 HG2 0.02 0.01 0.07 -0.04 2.03 2.08 2nniA1 PRO 363 HG3 0.03 0.29 0.07 -0.04 2.03 2.37 2nniA1 PRO 363 HD2 0.03 0.15 0.21 -0.04 3.68 4.03 2nniA1 PRO 363 HD3 0.03 0.30 -0.03 -0.04 3.65 3.91 2nniA1 THR 364 H 0.04 0.27 -0.06 -0.55 8.28 7.98 2nniA1 THR 364 HA 0.10 0.03 0.67 -0.75 4.39 4.44 2nniA1 THR 364 HB 0.14 -0.02 0.04 -0.04 4.32 4.44 2nniA1 THR 364 HG23 0.07 -0.02 -0.06 -0.04 1.22 1.17 2nniA1 GLY 365 H 0.02 0.11 -0.46 -0.55 8.43 7.55 2nniA1 GLY 365 HA2 0.01 0.02 0.32 -0.51 4.01 3.85 2nniA1 GLY 365 HA3 -0.01 0.15 0.52 -0.51 4.01 4.15 2nniA1 VAL 366 H 0.06 0.11 0.14 -0.55 8.24 8.00 2nniA1 VAL 366 HA 0.05 0.15 0.75 -0.75 4.13 4.33 2nniA1 VAL 366 HB 0.12 -0.00 0.09 -0.04 2.12 2.28 2nniA1 VAL 366 HG13 0.05 0.05 -0.02 -0.04 0.97 1.01 2nniA1 VAL 366 HG23 0.06 -0.03 -0.03 -0.04 0.95 0.91 2nniA1 PRO 367 HA 0.04 0.07 0.59 -0.51 4.44 4.64 2nniA1 PRO 367 HB2 -0.01 0.07 0.10 -0.04 2.28 2.40 2nniA1 PRO 367 HB3 -0.02 -0.01 0.14 -0.04 2.02 2.09 2nniA1 PRO 367 HG2 0.01 0.09 0.12 -0.04 2.03 2.21 2nniA1 PRO 367 HG3 0.00 -0.03 0.06 -0.04 2.03 2.02 2nniA1 PRO 367 HD2 0.04 0.01 0.23 -0.04 3.68 3.92 2nniA1 PRO 367 HD3 0.03 0.14 0.14 -0.04 3.65 3.92 2nniA1 HIS 368 H 0.11 0.26 0.26 -0.55 8.41 8.50 2nniA1 HIS 368 HA -0.08 0.18 1.05 -0.75 4.63 5.03 2nniA1 HIS 368 HB2 0.00 -0.19 0.07 -0.04 3.26 3.11 2nniA1 HIS 368 HB3 -0.03 0.05 0.24 -0.04 3.20 3.42 2nniA1 HIS 368 HD2 -0.03 0.23 -0.35 -0.04 6.97 6.77 2nniA1 HIS 368 HE1 -0.00 -0.12 -0.01 -0.04 7.75 7.57 2nniA1 ALA 369 H -0.02 0.63 0.17 -0.55 8.40 8.64 2nniA1 ALA 369 HA -0.06 0.28 0.69 -0.75 4.34 4.50 2nniA1 ALA 369 HB3 -0.09 -0.02 -0.33 -0.04 1.41 0.94 2nniA1 VAL 370 H -0.14 0.35 0.04 -0.55 8.24 7.94 2nniA1 VAL 370 HA -0.29 0.33 0.81 -0.75 4.13 4.22 2nniA1 VAL 370 HB -0.27 0.02 0.06 -0.04 2.12 1.89 2nniA1 VAL 370 HG13 -0.77 -0.01 -0.12 -0.04 0.97 0.03 2nniA1 VAL 370 HG23 -0.15 -0.03 -0.08 -0.04 0.95 0.65 2nniA1 THR 371 H -0.16 0.61 0.41 -0.55 8.28 8.58 2nniA1 THR 371 HA -0.09 0.07 0.49 -0.75 4.39 4.10 2nniA1 THR 371 HB -0.05 -0.08 0.07 -0.04 4.32 4.21 2nniA1 THR 371 HG23 -0.10 0.04 0.06 -0.04 1.22 1.18 2nniA1 THR 372 H -0.10 0.27 -0.03 -0.55 8.28 7.87 2nniA1 THR 372 HA -0.04 0.12 0.59 -0.75 4.39 4.31 2nniA1 THR 372 HB -0.02 -0.09 0.17 -0.04 4.32 4.33 2nniA1 THR 372 HG23 -0.02 -0.01 -0.18 -0.04 1.22 0.97 2nniA1 ASP 373 H -0.02 0.10 0.14 -0.55 8.40 8.07 2nniA1 ASP 373 HA -0.03 0.18 0.53 -0.75 4.63 4.56 2nniA1 ASP 373 HB2 -0.01 -0.04 0.16 -0.04 2.71 2.79 2nniA1 ASP 373 HB3 0.00 0.07 -0.07 -0.04 2.70 2.65 2nniA1 THR 374 H -0.04 0.88 0.38 -0.55 8.28 8.96 2nniA1 THR 374 HA -0.00 0.13 0.98 -0.75 4.39 4.75 2nniA1 THR 374 HB -0.12 -0.00 0.03 -0.04 4.32 4.18 2nniA1 THR 374 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.04 2nniA1 LYS 375 H 0.08 0.16 0.14 -0.55 8.42 8.24 2nniA1 LYS 375 HA 0.12 0.34 0.95 -0.75 4.32 4.98 2nniA1 LYS 375 HB2 0.05 -0.01 -0.01 -0.04 1.87 1.85 2nniA1 LYS 375 HB3 0.06 -0.04 0.13 -0.04 1.79 1.89 2nniA1 LYS 375 HG2 0.04 -0.10 -0.21 -0.04 1.46 1.14 2nniA1 LYS 375 HG3 0.05 0.13 -0.12 -0.04 1.46 1.47 2nniA1 LYS 375 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.58 2nniA1 LYS 375 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.54 2nniA1 LYS 375 HE2 0.02 0.04 -0.10 -0.04 2.99 2.91 2nniA1 LYS 375 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.90 2nniA1 PHE 376 H 0.29 0.85 0.11 -0.55 8.34 9.04 2nniA1 PHE 376 HA 0.16 0.10 0.86 -0.75 4.62 4.98 2nniA1 PHE 376 HB2 0.31 -0.01 -0.22 -0.04 3.15 3.19 2nniA1 PHE 376 HB3 0.27 0.05 0.05 -0.04 3.06 3.39 2nniA1 PHE 376 HD2 0.24 0.05 -0.10 -0.04 7.28 7.43 2nniA1 PHE 376 HE2 0.04 -0.04 -0.19 -0.04 7.38 7.16 2nniA1 PHE 376 HZ 0.08 -0.05 -0.02 -0.04 7.32 7.30 2nniA1 ARG 377 H -0.18 0.14 -0.02 -0.55 8.46 7.85 2nniA1 ARG 377 HA -0.10 -0.05 0.36 -0.75 4.34 3.79 2nniA1 ARG 377 HB2 -0.12 0.04 0.03 -0.04 1.90 1.81 2nniA1 ARG 377 HB3 -0.23 -0.02 0.08 -0.04 1.80 1.58 2nniA1 ARG 377 HG2 -1.03 -0.08 -0.27 -0.04 1.67 0.25 2nniA1 ARG 377 HG3 -0.01 0.18 -0.14 -0.04 1.67 1.66 2nniA1 ARG 377 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 2nniA1 ARG 377 HD3 -0.17 -0.03 -0.02 -0.04 3.22 2.96 2nniA1 ASN 378 H -0.09 0.05 -0.02 -0.55 8.53 7.93 2nniA1 ASN 378 HA -0.17 -0.06 0.32 -0.75 4.76 4.10 2nniA1 ASN 378 HB2 -1.01 0.23 0.29 -0.04 2.88 2.34 2nniA1 ASN 378 HB3 -0.43 -0.05 0.13 -0.04 2.79 2.40 2nniA1 ASN 378 HD21 -0.07 -0.11 -0.09 -0.04 7.03 6.72 2nniA1 ASN 378 HD22 -0.18 0.12 -0.00 -0.04 7.74 7.63 2nniA1 TYR 379 H 0.08 0.44 -0.65 -0.55 8.29 7.62 2nniA1 TYR 379 HA 0.05 0.32 1.10 -0.75 4.56 5.27 2nniA1 TYR 379 HB2 0.15 -0.10 -0.04 -0.04 3.06 3.02 2nniA1 TYR 379 HB3 0.06 0.22 0.02 -0.04 2.98 3.24 2nniA1 TYR 379 HD2 0.12 0.23 -0.16 -0.04 7.15 7.30 2nniA1 TYR 379 HE2 0.07 -0.05 0.02 -0.04 6.85 6.85 2nniA1 LEU 380 H 0.16 0.62 0.14 -0.55 8.37 8.74 2nniA1 LEU 380 HA 0.10 0.16 0.95 -0.75 4.35 4.81 2nniA1 LEU 380 HB2 0.05 -0.06 -0.12 -0.04 1.64 1.47 2nniA1 LEU 380 HB3 0.05 0.09 0.01 -0.04 1.64 1.75 2nniA1 LEU 380 HG 0.04 0.06 -0.21 -0.04 1.64 1.49 2nniA1 LEU 380 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.74 2nniA1 LEU 380 HD23 0.02 -0.02 -0.37 -0.04 0.89 0.48 2nniA1 ILE 381 H 0.06 1.00 0.28 -0.55 8.25 9.03 2nniA1 ILE 381 HA 0.00 0.24 0.89 -0.75 4.18 4.55 2nniA1 ILE 381 HB -0.02 -0.08 0.10 -0.04 1.89 1.84 2nniA1 ILE 381 HG12 -0.01 0.07 -0.15 -0.04 1.49 1.36 2nniA1 ILE 381 HG13 0.12 -0.03 -0.36 -0.04 1.21 0.90 2nniA1 ILE 381 HG23 -0.07 0.02 -0.17 -0.04 0.93 0.66 2nniA1 ILE 381 HD13 0.08 -0.01 -0.14 -0.04 0.88 0.77 2nniA1 PRO 382 HA -0.02 -0.09 0.43 -0.51 4.44 4.25 2nniA1 PRO 382 HB2 -0.02 0.11 -0.04 -0.04 2.28 2.30 2nniA1 PRO 382 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 2nniA1 PRO 382 HG2 -0.03 -0.01 0.08 -0.04 2.03 2.02 2nniA1 PRO 382 HG3 -0.00 0.07 0.06 -0.04 2.03 2.11 2nniA1 PRO 382 HD2 -0.02 0.13 0.26 -0.04 3.68 4.00 2nniA1 PRO 382 HD3 0.01 0.23 0.05 -0.04 3.65 3.89 2nniA1 LYS 383 H -0.03 -0.02 0.01 -0.55 8.42 7.83 2nniA1 LYS 383 HA -0.07 0.17 -0.03 -0.75 4.32 3.64 2nniA1 LYS 383 HB2 -0.04 -0.28 -0.00 -0.04 1.87 1.51 2nniA1 LYS 383 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.73 2nniA1 LYS 383 HG2 -0.04 0.05 -0.39 -0.04 1.46 1.04 2nniA1 LYS 383 HG3 -0.05 0.16 -0.50 -0.04 1.46 1.03 2nniA1 LYS 383 HD2 -0.03 -0.07 0.13 -0.04 1.69 1.68 2nniA1 LYS 383 HD3 -0.02 -0.08 -0.01 -0.04 1.68 1.52 2nniA1 LYS 383 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.84 2nniA1 LYS 383 HE3 -0.04 0.23 0.09 -0.04 2.99 3.23 2nniA1 GLY 384 H -0.08 0.64 0.11 -0.55 8.43 8.56 2nniA1 GLY 384 HA2 -0.06 0.00 0.32 -0.51 4.01 3.76 2nniA1 GLY 384 HA3 -0.04 0.06 0.59 -0.51 4.01 4.11 2nniA1 THR 385 H -0.06 0.51 -0.42 -0.55 8.28 7.76 2nniA1 THR 385 HA -0.07 0.01 0.34 -0.75 4.39 3.92 2nniA1 THR 385 HB -0.09 -0.13 -0.08 -0.04 4.32 3.98 2nniA1 THR 385 HG23 -0.12 0.03 -0.07 -0.04 1.22 1.02 2nniA1 THR 386 H -0.10 0.23 0.26 -0.55 8.28 8.12 2nniA1 THR 386 HA -0.06 0.22 0.88 -0.75 4.39 4.68 2nniA1 THR 386 HB -0.13 0.09 0.30 -0.04 4.32 4.54 2nniA1 THR 386 HG23 -0.11 -0.01 -0.13 -0.04 1.22 0.93 2nniA1 ILE 387 H -0.00 0.45 -0.00 -0.55 8.25 8.15 2nniA1 ILE 387 HA 0.02 0.26 0.82 -0.75 4.18 4.52 2nniA1 ILE 387 HB 0.13 -0.06 -0.13 -0.04 1.89 1.78 2nniA1 ILE 387 HG12 -0.00 0.01 -0.28 -0.04 1.49 1.18 2nniA1 ILE 387 HG13 0.13 -0.02 -0.17 -0.04 1.21 1.12 2nniA1 ILE 387 HG23 0.23 0.00 -0.11 -0.04 0.93 1.01 2nniA1 ILE 387 HD13 0.33 0.02 -0.11 -0.04 0.88 1.07 2nniA1 MET 388 H 0.09 0.34 0.12 -0.55 8.47 8.46 2nniA1 MET 388 HA -0.05 0.14 0.63 -0.75 4.52 4.49 2nniA1 MET 388 HB2 -0.14 0.06 -0.41 -0.04 2.15 1.62 2nniA1 MET 388 HB3 -0.23 -0.10 0.06 -0.04 2.03 1.72 2nniA1 MET 388 HG2 0.05 -0.11 -0.11 -0.04 2.63 2.42 2nniA1 MET 388 HG3 0.01 0.23 -0.05 -0.04 2.56 2.71 2nniA1 MET 388 HE3 -0.04 0.02 -0.02 -0.04 2.10 2.01 2nniA1 ALA 389 H -0.14 0.25 0.05 -0.55 8.40 8.01 2nniA1 ALA 389 HA -0.03 0.07 0.78 -0.75 4.34 4.41 2nniA1 ALA 389 HB3 -0.26 -0.00 0.07 -0.04 1.41 1.18 2nniA1 LEU 390 H 0.02 0.53 0.22 -0.55 8.37 8.60 2nniA1 LEU 390 HA 0.06 0.14 0.47 -0.75 4.35 4.27 2nniA1 LEU 390 HB2 0.14 -0.05 0.30 -0.04 1.64 1.99 2nniA1 LEU 390 HB3 0.17 -0.09 0.07 -0.04 1.64 1.75 2nniA1 LEU 390 HG 0.04 0.14 0.03 -0.04 1.64 1.82 2nniA1 LEU 390 HD13 0.37 -0.02 -0.09 -0.04 0.93 1.15 2nniA1 LEU 390 HD23 0.31 0.01 -0.08 -0.04 0.89 1.09 2nniA1 LEU 391 H 0.01 0.36 0.16 -0.55 8.37 8.36 2nniA1 LEU 391 HA -0.00 -0.02 0.32 -0.75 4.35 3.88 2nniA1 LEU 391 HB2 -0.00 0.13 0.18 -0.04 1.64 1.90 2nniA1 LEU 391 HB3 -0.03 0.00 0.03 -0.04 1.64 1.60 2nniA1 LEU 391 HG -0.02 0.11 0.06 -0.04 1.64 1.76 2nniA1 LEU 391 HD13 -0.03 0.06 0.08 -0.04 0.93 1.00 2nniA1 LEU 391 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.79 2nniA1 THR 392 H 0.06 0.55 0.09 -0.55 8.28 8.43 2nniA1 THR 392 HA 0.15 0.08 0.29 -0.75 4.39 4.15 2nniA1 THR 392 HB 0.09 -0.00 0.15 -0.04 4.32 4.51 2nniA1 THR 392 HG23 0.11 0.06 -0.10 -0.04 1.22 1.25 2nniA1 SER 393 H 0.09 0.33 -0.58 -0.55 8.46 7.75 2nniA1 SER 393 HA 0.07 0.09 0.36 -0.75 4.49 4.27 2nniA1 SER 393 HB2 -0.59 -0.07 0.13 -0.04 3.95 3.38 2nniA1 SER 393 HB3 0.05 0.04 0.10 -0.04 3.93 4.08 2nniA1 VAL 394 H 0.07 0.82 -0.16 -0.55 8.24 8.41 2nniA1 VAL 394 HA 0.11 -0.05 0.78 -0.75 4.13 4.22 2nniA1 VAL 394 HB 0.07 0.15 0.17 -0.04 2.12 2.46 2nniA1 VAL 394 HG13 0.11 0.04 -0.05 -0.04 0.97 1.03 2nniA1 VAL 394 HG23 0.01 -0.02 -0.16 -0.04 0.95 0.73 2nniA1 LEU 395 H 0.08 0.44 0.08 -0.55 8.37 8.43 2nniA1 LEU 395 HA 0.15 0.09 0.41 -0.75 4.35 4.24 2nniA1 LEU 395 HB2 -0.07 0.00 0.04 -0.04 1.64 1.57 2nniA1 LEU 395 HB3 -0.28 0.20 0.15 -0.04 1.64 1.68 2nniA1 LEU 395 HG -0.04 -0.03 -0.14 -0.04 1.64 1.39 2nniA1 LEU 395 HD13 -0.14 0.01 -0.09 -0.04 0.93 0.67 2nniA1 LEU 395 HD23 -0.09 0.02 0.03 -0.04 0.89 0.81 2nniA1 HIS 396 H 0.19 0.07 -0.88 -0.55 8.41 7.25 2nniA1 HIS 396 HA 0.10 0.31 0.90 -0.75 4.63 5.18 2nniA1 HIS 396 HB2 0.06 0.06 0.00 -0.04 3.26 3.35 2nniA1 HIS 396 HB3 0.06 -0.12 0.10 -0.04 3.20 3.19 2nniA1 HIS 396 HD2 0.01 0.05 -0.18 -0.04 6.97 6.80 2nniA1 HIS 396 HE1 -0.07 -0.04 -0.04 -0.04 7.75 7.55 2nniA1 ASP 397 H 0.32 0.53 -0.18 -0.55 8.40 8.53 2nniA1 ASP 397 HA 0.13 0.01 0.52 -0.75 4.63 4.54 2nniA1 ASP 397 HB2 0.30 0.12 0.29 -0.04 2.71 3.37 2nniA1 ASP 397 HB3 0.04 0.02 0.21 -0.04 2.70 2.92 2nniA1 ASP 398 H 0.08 0.13 0.24 -0.55 8.40 8.30 2nniA1 ASP 398 HA 0.06 0.35 0.28 -0.75 4.63 4.58 2nniA1 ASP 398 HB2 0.05 -0.06 0.18 -0.04 2.71 2.84 2nniA1 ASP 398 HB3 0.08 0.10 0.16 -0.04 2.70 3.00 2nniA1 LYS 399 H -0.05 -0.05 -0.39 -0.55 8.42 7.37 2nniA1 LYS 399 HA -0.07 0.21 0.78 -0.75 4.32 4.48 2nniA1 LYS 399 HB2 -0.08 -0.10 0.09 -0.04 1.87 1.74 2nniA1 LYS 399 HB3 -0.12 0.04 -0.03 -0.04 1.79 1.65 2nniA1 LYS 399 HG2 -0.02 -0.00 -0.00 -0.04 1.46 1.39 2nniA1 LYS 399 HG3 -0.03 0.06 -0.00 -0.04 1.46 1.45 2nniA1 LYS 399 HD2 0.00 -0.12 -0.33 -0.04 1.69 1.19 2nniA1 LYS 399 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2nniA1 LYS 399 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 2nniA1 LYS 399 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 2nniA1 GLU 400 H -0.37 -0.04 -0.05 -0.55 8.60 7.60 2nniA1 GLU 400 HA -0.60 0.06 0.41 -0.75 4.29 3.39 2nniA1 GLU 400 HB2 -1.57 -0.12 0.10 -0.04 2.09 0.46 2nniA1 GLU 400 HB3 -1.18 0.09 0.06 -0.04 1.99 0.91 2nniA1 GLU 400 HG2 -1.58 -0.08 -0.02 -0.04 2.34 0.62 2nniA1 GLU 400 HG3 -1.70 0.17 -0.02 -0.04 2.34 0.75 2nniA1 PHE 401 H -0.22 0.20 -0.57 -0.55 8.34 7.19 2nniA1 PHE 401 HA -0.29 0.19 0.71 -0.75 4.62 4.48 2nniA1 PHE 401 HB2 -0.26 0.02 -0.03 -0.04 3.15 2.84 2nniA1 PHE 401 HB3 -0.82 0.04 -0.05 -0.04 3.06 2.19 2nniA1 PHE 401 HD2 -0.31 0.03 -0.09 -0.04 7.28 6.86 2nniA1 PHE 401 HE2 -0.37 0.06 -0.07 -0.04 7.38 6.96 2nniA1 PHE 401 HZ 0.08 -0.17 -0.27 -0.04 7.32 6.92 2nniA1 PRO 402 HA 0.05 0.11 0.42 -0.51 4.44 4.51 2nniA1 PRO 402 HB2 0.08 -0.02 0.00 -0.04 2.28 2.30 2nniA1 PRO 402 HB3 0.03 -0.04 0.08 -0.04 2.02 2.04 2nniA1 PRO 402 HG2 -0.01 -0.04 0.02 -0.04 2.03 1.97 2nniA1 PRO 402 HG3 -0.03 0.11 0.04 -0.04 2.03 2.11 2nniA1 PRO 402 HD2 0.10 0.07 0.01 -0.04 3.68 3.82 2nniA1 PRO 402 HD3 -0.08 0.23 -0.36 -0.04 3.65 3.40 2nniA1 ASN 403 H 0.08 0.06 0.22 -0.55 8.53 8.34 2nniA1 ASN 403 HA 0.10 -0.06 0.38 -0.75 4.76 4.43 2nniA1 ASN 403 HB2 0.17 0.25 0.22 -0.04 2.88 3.48 2nniA1 ASN 403 HB3 0.11 -0.08 0.14 -0.04 2.79 2.93 2nniA1 ASN 403 HD21 0.05 -0.04 -0.12 -0.04 7.03 6.87 2nniA1 ASN 403 HD22 0.07 0.14 -0.23 -0.04 7.74 7.68 2nniA1 PRO 404 HA -0.02 0.15 0.29 -0.51 4.44 4.35 2nniA1 PRO 404 HB2 0.23 -0.01 -0.00 -0.04 2.28 2.46 2nniA1 PRO 404 HB3 0.13 0.11 -0.20 -0.04 2.02 2.03 2nniA1 PRO 404 HG2 0.14 -0.05 -0.01 -0.04 2.03 2.07 2nniA1 PRO 404 HG3 0.13 0.03 -0.01 -0.04 2.03 2.14 2nniA1 PRO 404 HD2 0.10 -0.08 0.24 -0.04 3.68 3.90 2nniA1 PRO 404 HD3 0.09 0.20 0.17 -0.04 3.65 4.07 2nniA1 ASN 405 H 0.17 -0.03 -0.57 -0.55 8.53 7.56 2nniA1 ASN 405 HA 0.26 0.28 0.77 -0.75 4.76 5.32 2nniA1 ASN 405 HB2 0.13 -0.06 -0.00 -0.04 2.88 2.90 2nniA1 ASN 405 HB3 0.14 -0.02 0.11 -0.04 2.79 2.98 2nniA1 ASN 405 HD21 0.03 0.00 -0.05 -0.04 7.03 6.97 2nniA1 ASN 405 HD22 0.08 -0.04 -0.03 -0.04 7.74 7.70 2nniA1 ILE 406 H 0.26 0.50 -0.23 -0.55 8.25 8.23 2nniA1 ILE 406 HA 0.23 0.13 0.99 -0.75 4.18 4.78 2nniA1 ILE 406 HB 0.09 0.04 -0.06 -0.04 1.89 1.92 2nniA1 ILE 406 HG12 0.18 0.21 0.15 -0.04 1.49 2.00 2nniA1 ILE 406 HG13 0.09 0.02 0.02 -0.04 1.21 1.30 2nniA1 ILE 406 HG23 0.13 -0.04 -0.12 -0.04 0.93 0.86 2nniA1 ILE 406 HD13 0.08 -0.04 -0.00 -0.04 0.88 0.88 2nniA1 PHE 407 H -0.07 0.12 0.07 -0.55 8.34 7.91 2nniA1 PHE 407 HA -0.26 0.07 0.41 -0.75 4.62 4.09 2nniA1 PHE 407 HB2 -1.15 0.05 0.08 -0.04 3.15 2.09 2nniA1 PHE 407 HB3 -0.76 -0.03 0.13 -0.04 3.06 2.36 2nniA1 PHE 407 HD2 -0.69 0.03 -0.11 -0.04 7.28 6.47 2nniA1 PHE 407 HE2 -0.15 -0.03 -0.21 -0.04 7.38 6.95 2nniA1 PHE 407 HZ -0.10 -0.03 -0.13 -0.04 7.32 7.01 2nniA1 ASP 408 H -0.45 0.20 0.09 -0.55 8.40 7.69 2nniA1 ASP 408 HA -0.41 0.10 0.52 -0.75 4.63 4.08 2nniA1 ASP 408 HB2 -0.22 0.17 -0.24 -0.04 2.71 2.38 2nniA1 ASP 408 HB3 -0.62 0.14 -0.01 -0.04 2.70 2.17 2nniA1 PRO 409 HA -0.18 0.13 0.27 -0.51 4.44 4.15 2nniA1 PRO 409 HB2 -0.23 0.04 -0.08 -0.04 2.28 1.97 2nniA1 PRO 409 HB3 -0.46 0.00 -0.09 -0.04 2.02 1.44 2nniA1 PRO 409 HG2 -0.25 0.05 -0.02 -0.04 2.03 1.77 2nniA1 PRO 409 HG3 -0.50 0.05 -0.05 -0.04 2.03 1.49 2nniA1 PRO 409 HD2 -0.17 0.12 0.11 -0.04 3.68 3.69 2nniA1 PRO 409 HD3 -0.59 0.19 0.02 -0.04 3.65 3.24 2nniA1 GLY 410 H -0.20 0.09 -0.56 -0.55 8.43 7.21 2nniA1 GLY 410 HA2 -0.05 0.03 0.31 -0.51 4.01 3.80 2nniA1 GLY 410 HA3 -0.12 0.05 0.19 -0.51 4.01 3.62 2nniA1 HIS 411 H -0.24 0.46 -0.28 -0.55 8.41 7.81 2nniA1 HIS 411 HA -0.11 0.07 0.38 -0.75 4.63 4.21 2nniA1 HIS 411 HB2 -0.11 0.01 0.07 -0.04 3.26 3.19 2nniA1 HIS 411 HB3 -0.33 -0.02 0.00 -0.04 3.20 2.81 2nniA1 HIS 411 HD2 0.01 -0.06 -0.05 -0.04 6.97 6.82 2nniA1 HIS 411 HE1 0.01 0.22 0.03 -0.04 7.75 7.96 2nniA1 PHE 412 H 0.06 0.35 -0.45 -0.55 8.34 7.74 2nniA1 PHE 412 HA -0.27 0.31 0.86 -0.75 4.62 4.77 2nniA1 PHE 412 HB2 -0.15 0.02 0.15 -0.04 3.15 3.13 2nniA1 PHE 412 HB3 -0.61 -0.13 0.21 -0.04 3.06 2.48 2nniA1 PHE 412 HD2 -0.28 0.02 -0.05 -0.04 7.28 6.93 2nniA1 PHE 412 HE2 -0.03 -0.06 -0.09 -0.04 7.38 7.16 2nniA1 PHE 412 HZ 0.37 -0.02 -0.09 -0.04 7.32 7.54 2nniA1 LEU 413 H -0.10 0.64 -0.22 -0.55 8.37 8.15 2nniA1 LEU 413 HA -0.07 0.19 0.84 -0.75 4.35 4.55 2nniA1 LEU 413 HB2 -0.01 0.05 -0.05 -0.04 1.64 1.59 2nniA1 LEU 413 HB3 0.01 -0.00 -0.12 -0.04 1.64 1.48 2nniA1 LEU 413 HG 0.09 -0.10 -0.20 -0.04 1.64 1.40 2nniA1 LEU 413 HD13 0.09 0.00 -0.28 -0.04 0.93 0.70 2nniA1 LEU 413 HD23 0.17 -0.02 -0.22 -0.04 0.89 0.78 2nniA1 ASP 414 H -0.03 0.49 0.18 -0.55 8.40 8.50 2nniA1 ASP 414 HA -0.05 0.27 0.79 -0.75 4.63 4.88 2nniA1 ASP 414 HB2 -0.03 -0.03 0.14 -0.04 2.71 2.74 2nniA1 ASP 414 HB3 -0.05 0.13 -0.01 -0.04 2.70 2.73 2nniA1 LYS 415 H -0.02 0.18 0.15 -0.55 8.42 8.18 2nniA1 LYS 415 HA -0.01 0.12 0.32 -0.75 4.32 3.99 2nniA1 LYS 415 HB2 -0.01 0.02 -0.01 -0.04 1.87 1.84 2nniA1 LYS 415 HB3 -0.01 0.04 0.13 -0.04 1.79 1.91 2nniA1 LYS 415 HG2 -0.02 -0.08 0.14 -0.04 1.46 1.46 2nniA1 LYS 415 HG3 -0.02 0.03 0.06 -0.04 1.46 1.49 2nniA1 LYS 415 HD2 -0.03 0.04 0.06 -0.04 1.69 1.72 2nniA1 LYS 415 HD3 -0.03 -0.00 0.12 -0.04 1.68 1.73 2nniA1 LYS 415 HE2 -0.03 -0.01 0.05 -0.04 2.99 2.96 2nniA1 LYS 415 HE3 -0.04 0.07 0.05 -0.04 2.99 3.02 2nniA1 ASN 416 H 0.00 -0.06 -0.65 -0.55 8.53 7.28 2nniA1 ASN 416 HA 0.01 0.26 0.88 -0.75 4.76 5.15 2nniA1 ASN 416 HB2 0.01 -0.07 -0.01 -0.04 2.88 2.78 2nniA1 ASN 416 HB3 0.02 0.05 0.10 -0.04 2.79 2.91 2nniA1 ASN 416 HD21 0.00 0.02 -0.04 -0.04 7.03 6.96 2nniA1 ASN 416 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.66 2nniA1 GLY 417 H 0.02 0.79 -0.01 -0.55 8.43 8.68 2nniA1 GLY 417 HA2 0.07 0.04 0.26 -0.51 4.01 3.87 2nniA1 GLY 417 HA3 0.06 0.10 0.51 -0.51 4.01 4.17 2nniA1 ASN 418 H 0.04 -0.08 -0.18 -0.55 8.53 7.75 2nniA1 ASN 418 HA 0.09 0.16 0.68 -0.75 4.76 4.93 2nniA1 ASN 418 HB2 0.03 -0.11 -0.01 -0.04 2.88 2.75 2nniA1 ASN 418 HB3 0.06 0.09 0.03 -0.04 2.79 2.92 2nniA1 ASN 418 HD21 0.05 0.03 -0.07 -0.04 7.03 6.99 2nniA1 ASN 418 HD22 0.07 0.04 -0.04 -0.04 7.74 7.77 2nniA1 PHE 419 H 0.20 0.10 0.15 -0.55 8.34 8.24 2nniA1 PHE 419 HA -0.00 0.28 0.51 -0.75 4.62 4.66 2nniA1 PHE 419 HB2 -0.03 -0.01 0.17 -0.04 3.15 3.24 2nniA1 PHE 419 HB3 -0.04 -0.06 0.10 -0.04 3.06 3.02 2nniA1 PHE 419 HD2 -0.09 -0.00 -0.10 -0.04 7.28 7.06 2nniA1 PHE 419 HE2 -0.34 -0.03 -0.23 -0.04 7.38 6.74 2nniA1 PHE 419 HZ -2.05 -0.03 -0.07 -0.04 7.32 5.13 2nniA1 LYS 420 H -0.80 0.64 -0.02 -0.55 8.42 7.68 2nniA1 LYS 420 HA -0.17 0.08 0.85 -0.75 4.32 4.33 2nniA1 LYS 420 HB2 -0.16 -0.09 -0.32 -0.04 1.87 1.27 2nniA1 LYS 420 HB3 -0.27 0.01 -0.25 -0.04 1.79 1.24 2nniA1 LYS 420 HG2 -0.20 0.10 -0.18 -0.04 1.46 1.14 2nniA1 LYS 420 HG3 -0.13 -0.05 -0.06 -0.04 1.46 1.18 2nniA1 LYS 420 HD2 -0.13 -0.05 -0.05 -0.04 1.69 1.42 2nniA1 LYS 420 HD3 -0.11 -0.14 -0.14 -0.04 1.68 1.25 2nniA1 LYS 420 HE2 -0.15 0.03 -0.25 -0.04 2.99 2.57 2nniA1 LYS 420 HE3 -0.20 0.11 -0.02 -0.04 2.99 2.84 2nniA1 LYS 421 H -0.08 0.10 -0.01 -0.55 8.42 7.88 2nniA1 LYS 421 HA -0.06 0.06 0.40 -0.75 4.32 3.97 2nniA1 LYS 421 HB2 0.20 0.01 0.04 -0.04 1.87 2.08 2nniA1 LYS 421 HB3 0.06 -0.02 0.02 -0.04 1.79 1.81 2nniA1 LYS 421 HG2 0.13 -0.01 -0.05 -0.04 1.46 1.49 2nniA1 LYS 421 HG3 0.12 -0.02 -0.25 -0.04 1.46 1.27 2nniA1 LYS 421 HD2 0.15 -0.20 0.24 -0.04 1.69 1.83 2nniA1 LYS 421 HD3 0.20 0.00 0.03 -0.04 1.68 1.87 2nniA1 LYS 421 HE2 0.22 -0.05 0.01 -0.04 2.99 3.13 2nniA1 LYS 421 HE3 0.27 0.35 0.08 -0.04 2.99 3.64 2nniA1 SER 422 H 0.20 0.18 0.19 -0.55 8.46 8.48 2nniA1 SER 422 HA 0.01 0.22 1.00 -0.75 4.49 4.97 2nniA1 SER 422 HB2 -0.04 0.27 -0.08 -0.04 3.95 4.07 2nniA1 SER 422 HB3 0.47 -0.01 0.03 -0.04 3.93 4.38 2nniA1 ASP 423 H 0.09 0.24 0.14 -0.55 8.40 8.32 2nniA1 ASP 423 HA 0.18 0.14 0.49 -0.75 4.63 4.70 2nniA1 ASP 423 HB2 0.08 -0.01 0.06 -0.04 2.71 2.80 2nniA1 ASP 423 HB3 0.14 0.01 0.03 -0.04 2.70 2.84 2nniA1 TYR 424 H 0.30 0.03 -0.27 -0.55 8.29 7.80 2nniA1 TYR 424 HA 0.06 0.12 0.55 -0.75 4.56 4.54 2nniA1 TYR 424 HB2 -0.23 0.05 -0.02 -0.04 3.06 2.82 2nniA1 TYR 424 HB3 0.05 0.15 0.08 -0.04 2.98 3.22 2nniA1 TYR 424 HD2 -0.34 -0.02 0.01 -0.04 7.15 6.76 2nniA1 TYR 424 HE2 -0.43 -0.03 0.03 -0.04 6.85 6.37 2nniA1 PHE 425 H 0.47 0.29 -0.65 -0.55 8.34 7.90 2nniA1 PHE 425 HA 0.34 0.16 0.66 -0.75 4.62 5.03 2nniA1 PHE 425 HB2 0.58 -0.04 0.06 -0.04 3.15 3.72 2nniA1 PHE 425 HB3 0.34 0.09 0.22 -0.04 3.06 3.67 2nniA1 PHE 425 HD2 0.37 0.03 0.03 -0.04 7.28 7.66 2nniA1 PHE 425 HE2 -0.01 0.15 0.07 -0.04 7.38 7.55 2nniA1 PHE 425 HZ -0.25 0.01 0.03 -0.04 7.32 7.07 2nniA1 MET 426 H 0.01 0.28 -0.12 -0.55 8.47 8.09 2nniA1 MET 426 HA 0.01 0.31 0.93 -0.75 4.52 5.02 2nniA1 MET 426 HB2 0.01 0.01 0.01 -0.04 2.15 2.14 2nniA1 MET 426 HB3 0.01 -0.09 0.04 -0.04 2.03 1.94 2nniA1 MET 426 HG2 0.10 0.12 -0.29 -0.04 2.63 2.52 2nniA1 MET 426 HG3 0.13 -0.02 -0.43 -0.04 2.56 2.20 2nniA1 MET 426 HE3 0.09 0.04 -0.07 -0.04 2.10 2.11 2nniA1 PRO 427 HA -0.24 0.14 0.50 -0.51 4.44 4.33 2nniA1 PRO 427 HB2 -0.55 0.01 -0.02 -0.04 2.28 1.69 2nniA1 PRO 427 HB3 -0.41 0.13 -0.06 -0.04 2.02 1.63 2nniA1 PRO 427 HG2 -0.81 0.01 -0.07 -0.04 2.03 1.12 2nniA1 PRO 427 HG3 -1.14 0.06 -0.07 -0.04 2.03 0.84 2nniA1 PRO 427 HD2 -1.10 0.27 -0.38 -0.04 3.68 2.44 2nniA1 PRO 427 HD3 -1.17 0.08 -0.13 -0.04 3.65 2.38 2nniA1 PHE 428 H -0.03 0.18 -0.38 -0.55 8.34 7.55 2nniA1 PHE 428 HA -0.02 0.14 0.66 -0.75 4.62 4.64 2nniA1 PHE 428 HB2 0.00 0.12 0.01 -0.04 3.15 3.23 2nniA1 PHE 428 HB3 0.02 -0.12 0.16 -0.04 3.06 3.08 2nniA1 PHE 428 HD2 0.01 0.02 -0.02 -0.04 7.28 7.26 2nniA1 PHE 428 HE2 0.06 0.01 -0.06 -0.04 7.38 7.34 2nniA1 PHE 428 HZ 0.01 0.01 -0.12 -0.04 7.32 7.18 2nniA1 SER 429 H -0.00 0.34 -0.52 -0.55 8.46 7.73 2nniA1 SER 429 HA 0.00 0.08 0.28 -0.75 4.49 4.10 2nniA1 SER 429 HB2 0.05 -0.02 -0.05 -0.04 3.95 3.89 2nniA1 SER 429 HB3 0.11 0.25 0.36 -0.04 3.93 4.60 2nniA1 ALA 430 H 0.03 0.28 0.14 -0.55 8.40 8.31 2nniA1 ALA 430 HA 0.07 0.15 0.53 -0.75 4.34 4.34 2nniA1 ALA 430 HB3 0.01 -0.01 -0.10 -0.04 1.41 1.27 2nniA1 GLY 431 H 0.04 0.08 0.05 -0.55 8.43 8.05 2nniA1 GLY 431 HA2 0.04 0.05 0.32 -0.51 4.01 3.91 2nniA1 GLY 431 HA3 0.05 0.23 0.40 -0.51 4.01 4.18 2nniA1 LYS 432 H 0.12 0.27 0.19 -0.55 8.42 8.44 2nniA1 LYS 432 HA 0.14 0.05 0.40 -0.75 4.32 4.15 2nniA1 LYS 432 HB2 0.18 0.10 0.03 -0.04 1.87 2.14 2nniA1 LYS 432 HB3 0.30 0.02 0.09 -0.04 1.79 2.16 2nniA1 LYS 432 HG2 0.12 0.00 0.04 -0.04 1.46 1.58 2nniA1 LYS 432 HG3 0.10 -0.03 0.04 -0.04 1.46 1.53 2nniA1 LYS 432 HD2 0.11 -0.12 -0.31 -0.04 1.69 1.33 2nniA1 LYS 432 HD3 0.16 0.04 -0.06 -0.04 1.68 1.78 2nniA1 LYS 432 HE2 0.07 0.04 0.02 -0.04 2.99 3.07 2nniA1 LYS 432 HE3 0.08 -0.10 0.03 -0.04 2.99 2.95 2nniA1 ARG 433 H 0.19 0.15 -0.53 -0.55 8.46 7.72 2nniA1 ARG 433 HA 0.40 0.23 0.94 -0.75 4.34 5.15 2nniA1 ARG 433 HB2 0.03 -0.02 -0.10 -0.04 1.90 1.77 2nniA1 ARG 433 HB3 0.09 0.01 0.05 -0.04 1.80 1.91 2nniA1 ARG 433 HG2 0.04 -0.05 0.07 -0.04 1.67 1.69 2nniA1 ARG 433 HG3 0.41 -0.02 0.06 -0.04 1.67 2.08 2nniA1 ARG 433 HD2 -0.75 0.13 -0.03 -0.04 3.22 2.54 2nniA1 ARG 433 HD3 -0.60 0.02 -0.15 -0.04 3.22 2.44 2nniA1 ILE 434 H 0.15 0.22 -0.32 -0.55 8.25 7.75 2nniA1 ILE 434 HA 0.13 0.08 0.30 -0.75 4.18 3.94 2nniA1 ILE 434 HB 0.10 -0.00 -0.18 -0.04 1.89 1.77 2nniA1 ILE 434 HG12 0.08 -0.01 -0.14 -0.04 1.49 1.38 2nniA1 ILE 434 HG13 0.13 0.16 -0.30 -0.04 1.21 1.16 2nniA1 ILE 434 HG23 0.07 -0.00 -0.20 -0.04 0.93 0.75 2nniA1 ILE 434 HD13 0.08 -0.05 -0.10 -0.04 0.88 0.77 2nniA1 CYS 435 H 0.16 0.55 0.22 -0.55 8.50 8.88 2nniA1 CYS 435 HA 0.12 0.05 0.36 -0.75 4.58 4.36 2nniA1 CYS 435 HB2 0.29 0.16 0.20 -0.04 2.97 3.58 2nniA1 CYS 435 HB3 0.17 -0.09 0.16 -0.04 2.97 3.17 2nniA1 ALA 436 H 0.08 0.16 0.15 -0.55 8.40 8.25 2nniA1 ALA 436 HA 0.02 0.16 0.45 -0.75 4.34 4.22 2nniA1 ALA 436 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 2nniA1 GLY 437 H 0.02 0.05 -0.39 -0.55 8.43 7.57 2nniA1 GLY 437 HA2 -0.04 0.27 0.87 -0.51 4.01 4.60 2nniA1 GLY 437 HA3 -0.02 0.06 0.23 -0.51 4.01 3.77 2nniA1 GLU 438 H -0.11 0.44 -0.27 -0.55 8.60 8.12 2nniA1 GLU 438 HA -0.54 0.05 0.29 -0.75 4.29 3.34 2nniA1 GLU 438 HB2 -0.48 0.12 0.08 -0.04 2.09 1.76 2nniA1 GLU 438 HB3 -0.29 0.00 0.05 -0.04 1.99 1.71 2nniA1 GLU 438 HG2 -0.56 -0.04 -0.37 -0.04 2.34 1.32 2nniA1 GLU 438 HG3 -2.22 -0.02 -0.03 -0.04 2.34 0.03 2nniA1 GLY 439 H -0.16 0.20 -0.21 -0.55 8.43 7.71 2nniA1 GLY 439 HA2 -0.14 0.04 0.34 -0.51 4.01 3.74 2nniA1 GLY 439 HA3 -0.11 0.09 0.25 -0.51 4.01 3.73 2nniA1 LEU 440 H -0.08 0.17 -0.19 -0.55 8.37 7.73 2nniA1 LEU 440 HA -0.07 -0.04 0.35 -0.75 4.35 3.84 2nniA1 LEU 440 HB2 -0.06 0.04 0.10 -0.04 1.64 1.67 2nniA1 LEU 440 HB3 -0.04 0.14 0.11 -0.04 1.64 1.80 2nniA1 LEU 440 HG -0.02 0.01 -0.19 -0.04 1.64 1.39 2nniA1 LEU 440 HD13 -0.06 -0.03 0.00 -0.04 0.93 0.80 2nniA1 LEU 440 HD23 -0.07 0.01 -0.06 -0.04 0.89 0.73 2nniA1 ALA 441 H -0.03 0.65 -0.20 -0.55 8.40 8.27 2nniA1 ALA 441 HA 0.09 -0.01 0.38 -0.75 4.34 4.05 2nniA1 ALA 441 HB3 0.23 0.02 0.05 -0.04 1.41 1.67 2nniA1 ARG 442 H -0.05 0.90 0.09 -0.55 8.46 8.84 2nniA1 ARG 442 HA 0.11 0.01 0.39 -0.75 4.34 4.10 2nniA1 ARG 442 HB2 -0.08 0.07 0.10 -0.04 1.90 1.94 2nniA1 ARG 442 HB3 -0.04 -0.05 -0.01 -0.04 1.80 1.66 2nniA1 ARG 442 HG2 -0.10 0.01 -0.00 -0.04 1.67 1.53 2nniA1 ARG 442 HG3 -0.18 -0.05 -0.10 -0.04 1.67 1.30 2nniA1 ARG 442 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2nniA1 ARG 442 HD3 0.24 0.01 -0.04 -0.04 3.22 3.38 2nniA1 MET 443 H -0.03 0.66 -0.23 -0.55 8.47 8.32 2nniA1 MET 443 HA -0.01 -0.02 0.48 -0.75 4.52 4.22 2nniA1 MET 443 HB2 -0.08 0.01 0.06 -0.04 2.15 2.10 2nniA1 MET 443 HB3 -0.07 0.16 0.16 -0.04 2.03 2.24 2nniA1 MET 443 HG2 -0.10 0.00 -0.19 -0.04 2.63 2.30 2nniA1 MET 443 HG3 -0.06 -0.08 0.05 -0.04 2.56 2.42 2nniA1 MET 443 HE3 -0.11 -0.00 -0.01 -0.04 2.10 1.94 2nniA1 GLU 444 H -0.01 0.71 0.00 -0.55 8.60 8.76 2nniA1 GLU 444 HA -0.35 -0.05 0.47 -0.75 4.29 3.60 2nniA1 GLU 444 HB2 0.12 0.15 0.15 -0.04 2.09 2.46 2nniA1 GLU 444 HB3 0.32 -0.05 0.00 -0.04 1.99 2.22 2nniA1 GLU 444 HG2 -0.14 -0.09 0.01 -0.04 2.34 2.08 2nniA1 GLU 444 HG3 -0.02 0.18 0.07 -0.04 2.34 2.52 2nniA1 LEU 445 H 0.10 0.52 -0.17 -0.55 8.37 8.28 2nniA1 LEU 445 HA 0.17 0.03 0.34 -0.75 4.35 4.14 2nniA1 LEU 445 HB2 0.12 0.06 0.11 -0.04 1.64 1.89 2nniA1 LEU 445 HB3 0.11 -0.02 -0.03 -0.04 1.64 1.65 2nniA1 LEU 445 HG 0.14 0.27 0.05 -0.04 1.64 2.06 2nniA1 LEU 445 HD13 0.11 -0.02 -0.08 -0.04 0.93 0.91 2nniA1 LEU 445 HD23 0.11 -0.02 -0.08 -0.04 0.89 0.87 2nniA1 PHE 446 H 0.19 0.48 -0.17 -0.55 8.34 8.29 2nniA1 PHE 446 HA 0.02 0.06 0.42 -0.75 4.62 4.36 2nniA1 PHE 446 HB2 -0.03 0.02 0.08 -0.04 3.15 3.18 2nniA1 PHE 446 HB3 -0.05 0.06 0.13 -0.04 3.06 3.16 2nniA1 PHE 446 HD2 -0.04 0.02 -0.22 -0.04 7.28 7.00 2nniA1 PHE 446 HE2 -0.03 0.01 -0.20 -0.04 7.38 7.12 2nniA1 PHE 446 HZ -0.02 -0.02 -0.16 -0.04 7.32 7.07 2nniA1 LEU 447 H 0.09 0.60 -0.13 -0.55 8.37 8.38 2nniA1 LEU 447 HA -0.07 0.03 0.39 -0.75 4.35 3.94 2nniA1 LEU 447 HB2 -0.26 0.04 0.15 -0.04 1.64 1.53 2nniA1 LEU 447 HB3 -0.15 -0.00 -0.08 -0.04 1.64 1.36 2nniA1 LEU 447 HG 0.04 0.16 0.06 -0.04 1.64 1.86 2nniA1 LEU 447 HD13 -0.10 -0.04 -0.06 -0.04 0.93 0.69 2nniA1 LEU 447 HD23 0.18 -0.02 -0.23 -0.04 0.89 0.78 2nniA1 PHE 448 H -0.17 0.42 0.03 -0.55 8.34 8.07 2nniA1 PHE 448 HA 0.01 -0.02 0.32 -0.75 4.62 4.18 2nniA1 PHE 448 HB2 0.02 0.23 0.12 -0.04 3.15 3.48 2nniA1 PHE 448 HB3 0.01 -0.04 -0.06 -0.04 3.06 2.94 2nniA1 PHE 448 HD2 0.02 0.02 -0.03 -0.04 7.28 7.25 2nniA1 PHE 448 HE2 0.03 -0.03 -0.24 -0.04 7.38 7.10 2nniA1 PHE 448 HZ 0.04 0.03 -0.18 -0.04 7.32 7.17 2nniA1 LEU 449 H 0.10 0.46 -0.35 -0.55 8.37 8.04 2nniA1 LEU 449 HA 0.08 0.00 0.44 -0.75 4.35 4.12 2nniA1 LEU 449 HB2 -0.00 0.35 0.19 -0.04 1.64 2.14 2nniA1 LEU 449 HB3 0.01 -0.08 -0.05 -0.04 1.64 1.48 2nniA1 LEU 449 HG 0.10 0.02 0.06 -0.04 1.64 1.78 2nniA1 LEU 449 HD13 0.07 -0.02 -0.06 -0.04 0.93 0.88 2nniA1 LEU 449 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.87 2nniA1 THR 450 H -0.21 0.54 -0.11 -0.55 8.28 7.96 2nniA1 THR 450 HA -0.09 0.02 0.49 -0.75 4.39 4.05 2nniA1 THR 450 HB -0.21 -0.05 0.01 -0.04 4.32 4.02 2nniA1 THR 450 HG23 -0.59 -0.02 0.03 -0.04 1.22 0.59 2nniA1 THR 451 H -0.04 0.70 -0.07 -0.55 8.28 8.33 2nniA1 THR 451 HA 0.01 0.05 0.39 -0.75 4.39 4.09 2nniA1 THR 451 HB 0.10 0.05 0.03 -0.04 4.32 4.45 2nniA1 THR 451 HG23 0.08 -0.03 -0.10 -0.04 1.22 1.13 2nniA1 ILE 452 H 0.08 0.38 -0.36 -0.55 8.25 7.80 2nniA1 ILE 452 HA 0.22 0.05 0.53 -0.75 4.18 4.23 2nniA1 ILE 452 HB 0.13 0.10 0.15 -0.04 1.89 2.23 2nniA1 ILE 452 HG12 0.05 -0.06 -0.06 -0.04 1.49 1.38 2nniA1 ILE 452 HG13 0.10 0.16 0.03 -0.04 1.21 1.46 2nniA1 ILE 452 HG23 0.26 -0.01 -0.24 -0.04 0.93 0.89 2nniA1 ILE 452 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 2nniA1 LEU 453 H 0.09 0.49 0.00 -0.55 8.37 8.41 2nniA1 LEU 453 HA 0.14 0.10 0.31 -0.75 4.35 4.14 2nniA1 LEU 453 HB2 0.04 0.06 0.08 -0.04 1.64 1.78 2nniA1 LEU 453 HB3 0.06 -0.07 0.10 -0.04 1.64 1.69 2nniA1 LEU 453 HG 0.06 0.29 0.11 -0.04 1.64 2.06 2nniA1 LEU 453 HD13 0.07 -0.04 0.01 -0.04 0.93 0.93 2nniA1 LEU 453 HD23 0.12 -0.04 -0.04 -0.04 0.89 0.88 2nniA1 GLN 454 H 0.04 0.14 -0.96 -0.55 8.47 7.14 2nniA1 GLN 454 HA -0.01 0.02 0.55 -0.75 4.36 4.17 2nniA1 GLN 454 HB2 -0.01 0.06 0.06 -0.04 2.15 2.22 2nniA1 GLN 454 HB3 -0.01 0.11 0.06 -0.04 2.02 2.14 2nniA1 GLN 454 HG2 -0.04 -0.03 -0.14 -0.04 2.40 2.14 2nniA1 GLN 454 HG3 -0.03 -0.03 -0.00 -0.04 2.39 2.29 2nniA1 GLN 454 HE21 -0.01 0.36 0.09 -0.04 6.97 7.37 2nniA1 GLN 454 HE22 -0.04 0.15 0.02 -0.04 7.69 7.79 2nniA1 ASN 455 H -0.03 0.39 -0.03 -0.55 8.53 8.31 2nniA1 ASN 455 HA -0.22 0.14 0.83 -0.75 4.76 4.75 2nniA1 ASN 455 HB2 -0.44 0.05 0.12 -0.04 2.88 2.58 2nniA1 ASN 455 HB3 -0.72 -0.08 0.11 -0.04 2.79 2.07 2nniA1 ASN 455 HD21 -0.03 -0.06 -0.03 -0.04 7.03 6.86 2nniA1 ASN 455 HD22 -0.05 -0.05 0.04 -0.04 7.74 7.64 2nniA1 PHE 456 H 0.09 0.44 -0.05 -0.55 8.34 8.27 2nniA1 PHE 456 HA 0.07 0.15 0.73 -0.75 4.62 4.81 2nniA1 PHE 456 HB2 0.19 -0.03 -0.24 -0.04 3.15 3.02 2nniA1 PHE 456 HB3 0.20 -0.05 -0.19 -0.04 3.06 2.99 2nniA1 PHE 456 HD2 0.07 -0.00 -0.37 -0.04 7.28 6.93 2nniA1 PHE 456 HE2 -0.03 -0.04 -0.05 -0.04 7.38 7.23 2nniA1 PHE 456 HZ -0.05 0.08 -0.08 -0.04 7.32 7.22 2nniA1 ASN 457 H 0.25 0.54 0.24 -0.55 8.53 9.02 2nniA1 ASN 457 HA 0.10 0.12 0.76 -0.75 4.76 4.99 2nniA1 ASN 457 HB2 0.08 0.09 0.04 -0.04 2.88 3.05 2nniA1 ASN 457 HB3 0.05 -0.02 -0.03 -0.04 2.79 2.75 2nniA1 ASN 457 HD21 0.03 -0.02 -0.11 -0.04 7.03 6.89 2nniA1 ASN 457 HD22 0.05 0.05 -0.18 -0.04 7.74 7.62 2nniA1 LEU 458 H 0.03 0.15 0.10 -0.55 8.37 8.11 2nniA1 LEU 458 HA -0.11 0.22 0.89 -0.75 4.35 4.60 2nniA1 LEU 458 HB2 -0.04 0.03 0.06 -0.04 1.64 1.65 2nniA1 LEU 458 HB3 -0.13 -0.00 -0.08 -0.04 1.64 1.38 2nniA1 LEU 458 HG 0.05 -0.03 -0.13 -0.04 1.64 1.49 2nniA1 LEU 458 HD13 0.00 0.02 -0.15 -0.04 0.93 0.77 2nniA1 LEU 458 HD23 -0.03 0.01 -0.27 -0.04 0.89 0.57 2nniA1 LYS 459 H -0.14 0.55 0.33 -0.55 8.42 8.61 2nniA1 LYS 459 HA -0.05 0.17 1.09 -0.75 4.32 4.78 2nniA1 LYS 459 HB2 -0.02 -0.00 -0.08 -0.04 1.87 1.73 2nniA1 LYS 459 HB3 -0.05 0.04 0.11 -0.04 1.79 1.85 2nniA1 LYS 459 HG2 -0.03 0.06 -0.35 -0.04 1.46 1.09 2nniA1 LYS 459 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.39 2nniA1 LYS 459 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.57 2nniA1 LYS 459 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.59 2nniA1 LYS 459 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 2nniA1 LYS 459 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.91 2nniA1 SER 460 H -0.05 0.18 0.14 -0.55 8.46 8.18 2nniA1 SER 460 HA -0.06 0.08 0.61 -0.75 4.49 4.36 2nniA1 SER 460 HB2 -0.07 0.06 -0.01 -0.04 3.95 3.89 2nniA1 SER 460 HB3 -0.04 0.07 0.04 -0.04 3.93 3.95 2nniA1 VAL 461 H -0.03 0.18 0.12 -0.55 8.24 7.97 2nniA1 VAL 461 HA -0.02 0.10 0.35 -0.75 4.13 3.80 2nniA1 VAL 461 HB -0.00 -0.05 0.03 -0.04 2.12 2.05 2nniA1 VAL 461 HG13 -0.01 0.00 -0.04 -0.04 0.97 0.88 2nniA1 VAL 461 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.84 2nniA1 ASP 462 H -0.02 -0.03 -0.30 -0.55 8.40 7.51 2nniA1 ASP 462 HA -0.01 0.22 0.73 -0.75 4.63 4.81 2nniA1 ASP 462 HB2 -0.01 0.01 -0.03 -0.04 2.71 2.64 2nniA1 ASP 462 HB3 -0.01 0.09 0.03 -0.04 2.70 2.76 2nniA1 ASP 463 H -0.02 0.15 0.11 -0.55 8.40 8.09 2nniA1 ASP 463 HA -0.02 0.20 0.77 -0.75 4.63 4.83 2nniA1 ASP 463 HB2 -0.01 0.09 0.06 -0.04 2.71 2.80 2nniA1 ASP 463 HB3 -0.02 -0.04 0.14 -0.04 2.70 2.75 2nniA1 LEU 464 H -0.04 0.23 0.16 -0.55 8.37 8.17 2nniA1 LEU 464 HA -0.06 0.09 0.33 -0.75 4.35 3.96 2nniA1 LEU 464 HB2 -0.05 -0.07 0.15 -0.04 1.64 1.62 2nniA1 LEU 464 HB3 -0.09 0.15 0.10 -0.04 1.64 1.76 2nniA1 LEU 464 HG -0.04 -0.07 0.15 -0.04 1.64 1.64 2nniA1 LEU 464 HD13 -0.05 0.03 0.08 -0.04 0.93 0.95 2nniA1 LEU 464 HD23 -0.07 0.02 -0.03 -0.04 0.89 0.76 2nniA1 LYS 465 H -0.03 0.03 -0.20 -0.55 8.42 7.66 2nniA1 LYS 465 HA -0.04 0.14 0.41 -0.75 4.32 4.08 2nniA1 LYS 465 HB2 -0.02 -0.00 0.10 -0.04 1.87 1.90 2nniA1 LYS 465 HB3 -0.02 -0.06 0.02 -0.04 1.79 1.69 2nniA1 LYS 465 HG2 -0.01 -0.02 -0.00 -0.04 1.46 1.38 2nniA1 LYS 465 HG3 -0.01 0.02 -0.16 -0.04 1.46 1.26 2nniA1 LYS 465 HD2 -0.02 0.08 0.20 -0.04 1.69 1.91 2nniA1 LYS 465 HD3 -0.02 -0.01 0.07 -0.04 1.68 1.68 2nniA1 LYS 465 HE2 -0.00 0.02 0.03 -0.04 2.99 3.00 2nniA1 LYS 465 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 2nniA1 ASN 466 H -0.02 0.24 -0.40 -0.55 8.53 7.81 2nniA1 ASN 466 HA -0.01 0.08 0.51 -0.75 4.76 4.59 2nniA1 ASN 466 HB2 -0.01 0.07 0.14 -0.04 2.88 3.03 2nniA1 ASN 466 HB3 -0.01 -0.02 0.16 -0.04 2.79 2.88 2nniA1 ASN 466 HD21 -0.01 0.01 0.03 -0.04 7.03 7.02 2nniA1 ASN 466 HD22 -0.01 -0.13 0.09 -0.04 7.74 7.65 2nniA1 LEU 467 H -0.03 0.58 -0.59 -0.55 8.37 7.78 2nniA1 LEU 467 HA -0.02 0.02 0.78 -0.75 4.35 4.37 2nniA1 LEU 467 HB2 -0.06 -0.12 0.07 -0.04 1.64 1.49 2nniA1 LEU 467 HB3 -0.07 0.09 0.19 -0.04 1.64 1.81 2nniA1 LEU 467 HG -0.09 0.10 -0.21 -0.04 1.64 1.40 2nniA1 LEU 467 HD13 -0.06 -0.03 0.01 -0.04 0.93 0.80 2nniA1 LEU 467 HD23 -0.16 -0.03 -0.07 -0.04 0.89 0.59 2nniA1 ASN 468 H 0.01 0.14 0.19 -0.55 8.53 8.32 2nniA1 ASN 468 HA 0.03 0.12 0.70 -0.75 4.76 4.85 2nniA1 ASN 468 HB2 0.02 0.03 0.07 -0.04 2.88 2.96 2nniA1 ASN 468 HB3 0.03 0.02 0.16 -0.04 2.79 2.95 2nniA1 ASN 468 HD21 0.04 0.14 0.04 -0.04 7.03 7.20 2nniA1 ASN 468 HD22 0.03 0.01 -0.00 -0.04 7.74 7.73 2nniA1 THR 469 H 0.09 0.13 0.14 -0.55 8.28 8.09 2nniA1 THR 469 HA 0.13 0.25 0.86 -0.75 4.39 4.88 2nniA1 THR 469 HB 0.30 0.00 0.14 -0.04 4.32 4.72 2nniA1 THR 469 HG23 0.03 0.02 -0.26 -0.04 1.22 0.96 2nniA1 THR 470 H 0.09 0.06 -0.06 -0.55 8.28 7.82 2nniA1 THR 470 HA 0.12 0.15 0.76 -0.75 4.39 4.67 2nniA1 THR 470 HB 0.05 -0.03 0.10 -0.04 4.32 4.39 2nniA1 THR 470 HG23 0.03 0.06 -0.03 -0.04 1.22 1.24 2nniA1 ALA 471 H 0.10 0.13 0.12 -0.55 8.40 8.20 2nniA1 ALA 471 HA 0.03 0.17 0.48 -0.75 4.34 4.27 2nniA1 ALA 471 HB3 0.16 -0.00 -0.08 -0.04 1.41 1.45 2nniA1 VAL 472 H 0.01 0.83 0.26 -0.55 8.24 8.78 2nniA1 VAL 472 HA -0.00 0.06 0.79 -0.75 4.13 4.22 2nniA1 VAL 472 HB -0.01 -0.04 0.08 -0.04 2.12 2.12 2nniA1 VAL 472 HG13 -0.01 0.09 -0.10 -0.04 0.97 0.91 2nniA1 VAL 472 HG23 -0.00 -0.05 0.02 -0.04 0.95 0.87 2nniA1 THR 473 H -0.01 0.16 0.00 -0.55 8.28 7.88 2nniA1 THR 473 HA 0.01 0.30 0.85 -0.75 4.39 4.79 2nniA1 THR 473 HB -0.03 -0.11 0.08 -0.04 4.32 4.22 2nniA1 THR 473 HG23 -0.01 0.03 0.12 -0.04 1.22 1.31 2nniA1 LYS 474 H -0.02 0.12 -0.49 -0.55 8.42 7.48 2nniA1 LYS 474 HA -0.05 -0.05 0.40 -0.75 4.32 3.87 2nniA1 LYS 474 HB2 -0.03 -0.06 0.08 -0.04 1.87 1.83 2nniA1 LYS 474 HB3 -0.03 0.09 0.21 -0.04 1.79 2.02 2nniA1 LYS 474 HG2 -0.05 0.01 0.12 -0.04 1.46 1.49 2nniA1 LYS 474 HG3 -0.05 -0.08 0.06 -0.04 1.46 1.35 2nniA1 LYS 474 HD2 -0.02 0.00 0.04 -0.04 1.69 1.67 2nniA1 LYS 474 HD3 -0.02 0.04 0.08 -0.04 1.68 1.73 2nniA1 LYS 474 HE2 -0.04 -0.03 0.03 -0.04 2.99 2.91 2nniA1 LYS 474 HE3 -0.01 0.01 0.03 -0.04 2.99 2.97 2nniA1 GLY 475 H -0.03 1.05 -0.04 -0.55 8.43 8.85 2nniA1 GLY 475 HA2 -0.05 -0.05 0.26 -0.51 4.01 3.66 2nniA1 GLY 475 HA3 -0.04 0.29 0.59 -0.51 4.01 4.34 2nniA1 ILE 476 H -0.02 0.18 0.11 -0.55 8.25 7.96 2nniA1 ILE 476 HA 0.01 0.02 0.42 -0.75 4.18 3.89 2nniA1 ILE 476 HB 0.01 -0.01 0.12 -0.04 1.89 1.97 2nniA1 ILE 476 HG12 0.04 -0.01 -0.00 -0.04 1.49 1.48 2nniA1 ILE 476 HG13 0.03 -0.03 0.10 -0.04 1.21 1.28 2nniA1 ILE 476 HG23 0.03 0.01 -0.07 -0.04 0.93 0.86 2nniA1 ILE 476 HD13 0.03 0.01 0.02 -0.04 0.88 0.91 2nniA1 VAL 477 H 0.04 0.10 -0.28 -0.55 8.24 7.56 2nniA1 VAL 477 HA 0.08 0.29 1.09 -0.75 4.13 4.84 2nniA1 VAL 477 HB 0.30 -0.05 0.07 -0.04 2.12 2.41 2nniA1 VAL 477 HG13 0.14 0.03 -0.13 -0.04 0.97 0.97 2nniA1 VAL 477 HG23 0.21 -0.03 -0.12 -0.04 0.95 0.96 2nniA1 SER 478 H 0.06 0.39 0.18 -0.55 8.46 8.54 2nniA1 SER 478 HA 0.05 -0.03 0.39 -0.75 4.49 4.15 2nniA1 SER 478 HB2 0.04 -0.07 0.08 -0.04 3.95 3.96 2nniA1 SER 478 HB3 0.08 0.11 0.03 -0.04 3.93 4.12 2nniA1 LEU 479 H 0.04 0.35 0.22 -0.55 8.37 8.44 2nniA1 LEU 479 HA 0.04 0.22 0.94 -0.75 4.35 4.80 2nniA1 LEU 479 HB2 0.02 -0.04 0.12 -0.04 1.64 1.70 2nniA1 LEU 479 HB3 -0.01 0.07 0.00 -0.04 1.64 1.67 2nniA1 LEU 479 HG 0.13 0.23 -0.26 -0.04 1.64 1.70 2nniA1 LEU 479 HD13 0.13 -0.04 -0.04 -0.04 0.93 0.93 2nniA1 LEU 479 HD23 0.08 0.00 -0.03 -0.04 0.89 0.90 2nniA1 PRO 480 HA -0.55 0.09 0.40 -0.51 4.44 3.88 2nniA1 PRO 480 HB2 -0.61 0.13 -0.05 -0.04 2.28 1.71 2nniA1 PRO 480 HB3 -2.68 -0.01 0.02 -0.04 2.02 -0.69 2nniA1 PRO 480 HG2 -0.19 0.02 -0.09 -0.04 2.03 1.72 2nniA1 PRO 480 HG3 -0.21 0.01 -0.09 -0.04 2.03 1.69 2nniA1 PRO 480 HD2 -0.09 0.04 0.17 -0.04 3.68 3.76 2nniA1 PRO 480 HD3 -0.11 0.16 0.08 -0.04 3.65 3.74 2nniA1 PRO 481 HA -0.03 -0.03 0.41 -0.51 4.44 4.28 2nniA1 PRO 481 HB2 0.03 0.03 0.00 -0.04 2.28 2.30 2nniA1 PRO 481 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 2nniA1 PRO 481 HG2 0.05 0.02 -0.04 -0.04 2.03 2.01 2nniA1 PRO 481 HG3 0.04 0.05 -0.20 -0.04 2.03 1.87 2nniA1 PRO 481 HD2 -0.21 0.05 0.01 -0.04 3.68 3.48 2nniA1 PRO 481 HD3 -0.03 0.30 -0.29 -0.04 3.65 3.59 2nniA1 SER 482 H -0.01 0.04 0.16 -0.55 8.46 8.10 2nniA1 SER 482 HA -0.13 0.08 0.52 -0.75 4.49 4.21 2nniA1 SER 482 HB2 -0.05 0.01 0.12 -0.04 3.95 3.99 2nniA1 SER 482 HB3 -0.03 -0.03 0.10 -0.04 3.93 3.93 2nniA1 TYR 483 H -0.43 0.19 0.24 -0.55 8.29 7.73 2nniA1 TYR 483 HA -0.03 0.12 0.69 -0.75 4.56 4.58 2nniA1 TYR 483 HB2 -0.04 -0.05 0.13 -0.04 3.06 3.06 2nniA1 TYR 483 HB3 -0.04 0.15 -0.30 -0.04 2.98 2.75 2nniA1 TYR 483 HD2 -0.07 0.16 -0.33 -0.04 7.15 6.87 2nniA1 TYR 483 HE2 -0.07 0.03 -0.13 -0.04 6.85 6.64 2nniA1 GLN 484 H 0.18 0.21 0.21 -0.55 8.47 8.53 2nniA1 GLN 484 HA 0.01 0.30 0.94 -0.75 4.36 4.85 2nniA1 GLN 484 HB2 0.03 -0.07 0.04 -0.04 2.15 2.10 2nniA1 GLN 484 HB3 0.01 0.00 -0.03 -0.04 2.02 1.96 2nniA1 GLN 484 HG2 -0.02 0.07 -0.32 -0.04 2.40 2.09 2nniA1 GLN 484 HG3 0.00 -0.02 -0.20 -0.04 2.39 2.13 2nniA1 GLN 484 HE21 -0.01 0.05 -0.11 -0.04 6.97 6.86 2nniA1 GLN 484 HE22 -0.02 -0.04 -0.13 -0.04 7.69 7.45 2nniA1 ILE 485 H 0.00 0.84 0.48 -0.55 8.25 9.02 2nniA1 ILE 485 HA -0.08 0.16 0.86 -0.75 4.18 4.36 2nniA1 ILE 485 HB 0.09 -0.00 -0.33 -0.04 1.89 1.61 2nniA1 ILE 485 HG12 -0.50 0.01 -0.14 -0.04 1.49 0.81 2nniA1 ILE 485 HG13 -0.20 0.05 -0.04 -0.04 1.21 0.98 2nniA1 ILE 485 HG23 -0.37 0.00 -0.17 -0.04 0.93 0.35 2nniA1 ILE 485 HD13 -0.24 -0.01 -0.18 -0.04 0.88 0.40 2nniA1 CYS 486 H -0.20 0.58 0.27 -0.55 8.50 8.60 2nniA1 CYS 486 HA -0.09 0.23 0.72 -0.75 4.58 4.69 2nniA1 CYS 486 HB2 -0.07 -0.04 0.14 -0.04 2.97 2.95 2nniA1 CYS 486 HB3 -0.03 0.16 -0.10 -0.04 2.97 2.96 2nniA1 PHE 487 H 0.03 0.23 -0.06 -0.55 8.34 7.99 2nniA1 PHE 487 HA -0.08 0.14 0.64 -0.75 4.62 4.57 2nniA1 PHE 487 HB2 -0.37 0.04 0.14 -0.04 3.15 2.91 2nniA1 PHE 487 HB3 -0.99 0.03 -0.08 -0.04 3.06 1.99 2nniA1 PHE 487 HD2 -0.22 0.06 -0.12 -0.04 7.28 6.96 2nniA1 PHE 487 HE2 -0.07 -0.02 -0.14 -0.04 7.38 7.10 2nniA1 PHE 487 HZ -0.05 -0.03 -0.12 -0.04 7.32 7.09 2nniA1 ILE 488 H 0.12 0.63 0.29 -0.55 8.25 8.75 2nniA1 ILE 488 HA 0.17 0.17 0.75 -0.75 4.18 4.52 2nniA1 ILE 488 HB 0.10 -0.08 0.11 -0.04 1.89 1.97 2nniA1 ILE 488 HG12 0.05 0.04 -0.14 -0.04 1.49 1.40 2nniA1 ILE 488 HG13 0.03 0.14 -0.07 -0.04 1.21 1.27 2nniA1 ILE 488 HG23 0.07 0.03 -0.14 -0.04 0.93 0.85 2nniA1 ILE 488 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.74 2nniA1 PRO 489 HA -0.03 0.33 0.60 -0.51 4.44 4.82 2nniA1 PRO 489 HB2 0.00 0.05 0.05 -0.04 2.28 2.34 2nniA1 PRO 489 HB3 0.07 0.01 0.15 -0.04 2.02 2.21 2nniA1 PRO 489 HG2 0.09 -0.02 0.13 -0.04 2.03 2.19 2nniA1 PRO 489 HG3 0.12 0.00 0.11 -0.04 2.03 2.23 2nniA1 PRO 489 HD2 0.17 0.03 0.28 -0.04 3.68 4.12 2nniA1 PRO 489 HD3 0.34 0.20 0.25 -0.04 3.65 4.39 2nniA1 VAL 490 H -0.08 0.40 -0.04 -0.55 8.24 7.97 2nniA1 VAL 490 HA 0.02 0.07 0.14 -0.75 4.13 3.60 2nniA1 VAL 490 HB -0.01 -0.06 -0.02 -0.04 2.12 1.99 2nniA1 VAL 490 HG13 0.02 0.01 -0.40 -0.04 0.97 0.56 2nniA1 VAL 490 HG23 -0.08 0.08 0.00 -0.04 0.95 0.91