============================================================================= 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 44.112 19.425 -9.098 -99.200 -91.000 PHE 30 1.000 41.155 19.563 -2.969 -99.200 -91.000 TYR 34 0.840 43.966 22.723 1.909 -99.200 -91.000 PHE 38 1.000 45.689 23.196 -4.642 -99.200 -91.000 TYR 41 0.840 50.994 13.429 -0.866 -99.200 -91.000 PHE 42 1.000 45.565 13.311 -8.749 -99.200 -91.000 PHE 50 1.000 53.348 25.681 -8.587 -99.200 -91.000 HIS 51 0.900 43.124 28.757 -8.725 -99.200 -91.000 TYR 53 0.840 49.940 36.728 -14.802 -99.200 -91.000 PHE 67 1.000 58.302 25.299 -10.817 -99.200 -91.000 TRP 93 1.040 62.164 19.291 -23.862 -99.200 -91.000 TRP6 93 1.020 62.715 21.222 -22.588 -99.200 -91.000 PHE 99 1.000 65.636 18.881 -36.636 -99.200 -91.000 PHE 107 1.000 59.060 31.399 -46.383 -99.200 -91.000 HIS 123 0.900 41.104 25.394 -53.197 -99.200 -91.000 PHE 141 1.000 36.117 11.654 -41.559 -99.200 -91.000 PHE 156 1.000 54.224 11.286 -42.968 -99.200 -91.000 PHE 160 1.000 48.799 10.397 -46.514 -99.200 -91.000 TYR 162 0.840 40.357 16.410 -46.868 -99.200 -91.000 PHE 167 1.000 43.713 12.087 -44.042 -99.200 -91.000 PHE 174 1.000 48.503 9.379 -34.945 -99.200 -91.000 PHE 178 1.000 41.268 13.199 -28.036 -99.200 -91.000 TRP 185 1.040 37.723 3.958 -16.209 -99.200 -91.000 TRP6 185 1.020 37.988 2.735 -14.194 -99.200 -91.000 PHE 192 1.000 45.536 4.500 -7.019 -99.200 -91.000 PHE 199 1.000 40.492 -0.503 -17.157 -99.200 -91.000 HIS 203 0.900 49.033 -2.963 -22.217 -99.200 -91.000 TYR 216 0.840 51.911 5.518 -43.274 -99.200 -91.000 HIS 224 0.900 60.212 11.538 -46.685 -99.200 -91.000 PHE 236 1.000 60.153 17.735 -37.671 -99.200 -91.000 PHE 240 1.000 65.576 13.700 -36.270 -99.200 -91.000 PHE 255 1.000 69.416 16.363 -33.456 -99.200 -91.000 PHE 268 1.000 50.978 12.703 -38.370 -99.200 -91.000 TYR 281 0.840 34.119 24.697 -26.926 -99.200 -91.000 HIS 289 0.900 28.240 33.796 -28.800 -99.200 -91.000 HIS 302 0.900 38.496 47.403 -44.999 -99.200 -91.000 HIS 307 0.900 36.749 38.477 -57.271 -99.200 -91.000 HIS 317 0.900 47.176 44.944 -42.835 -99.200 -91.000 TYR 320 0.840 34.798 41.400 -33.901 -99.200 -91.000 HIS 326 0.900 44.847 36.221 -29.675 -99.200 -91.000 TYR 331 0.840 33.010 29.900 -23.833 -99.200 -91.000 HIS 341 0.900 55.601 22.181 -17.305 -99.200 -91.000 PHE 349 1.000 56.180 28.975 -6.359 -99.200 -91.000 TYR 352 0.840 54.647 26.778 0.486 -99.200 -91.000 HIS 369 0.900 37.868 30.050 -17.982 -99.200 -91.000 PHE 374 1.000 41.342 37.262 -20.094 -99.200 -91.000 PHE 380 1.000 33.148 33.566 -28.508 -99.200 -91.000 HIS 384 0.900 36.206 38.530 -21.949 -99.200 -91.000 PHE 385 1.000 41.918 37.571 -25.541 -99.200 -91.000 PHE 392 1.000 45.045 40.737 -30.152 -99.200 -91.000 TYR 397 0.840 46.203 37.801 -15.893 -99.200 -91.000 PHE 398 1.000 45.703 33.534 -26.236 -99.200 -91.000 PHE 401 1.000 48.698 28.187 -28.720 -99.200 -91.000 PHE 419 1.000 43.804 35.478 -39.809 -99.200 -91.000 PHE 421 1.000 42.775 24.481 -41.483 -99.200 -91.000 PHE 429 1.000 31.222 26.588 -47.312 -99.200 -91.000 TYR 456 0.840 29.079 22.119 -33.538 -99.200 -91.000 PHE 460 1.000 30.251 23.832 -42.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nnjA1 LYS 28 HA 0.07 -0.05 0.21 -0.75 4.32 3.80 2nnjA1 LYS 28 HB2 0.13 0.07 0.13 -0.04 1.87 2.15 2nnjA1 LYS 28 HB3 0.07 -0.04 0.07 -0.04 1.79 1.85 2nnjA1 LYS 28 HG2 0.05 -0.04 0.02 -0.04 1.46 1.46 2nnjA1 LYS 28 HG3 0.09 -0.13 0.05 -0.04 1.46 1.43 2nnjA1 LYS 28 HD2 0.03 0.18 0.02 -0.04 1.69 1.88 2nnjA1 LYS 28 HD3 0.03 -0.03 0.01 -0.04 1.68 1.64 2nnjA1 LYS 28 HE2 0.03 -0.04 -0.06 -0.04 2.99 2.87 2nnjA1 LYS 28 HE3 0.03 -0.01 -0.18 -0.04 2.99 2.80 2nnjA1 LEU 29 H 0.05 0.02 0.11 -0.55 8.37 8.00 2nnjA1 LEU 29 HA 0.01 0.13 0.50 -0.75 4.35 4.24 2nnjA1 LEU 29 HB2 0.01 -0.07 0.08 -0.04 1.64 1.62 2nnjA1 LEU 29 HB3 -0.08 0.08 0.00 -0.04 1.64 1.60 2nnjA1 LEU 29 HG 0.01 0.01 0.09 -0.04 1.64 1.70 2nnjA1 LEU 29 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 2nnjA1 LEU 29 HD23 -0.07 0.01 0.05 -0.04 0.89 0.84 2nnjA1 PRO 30 HA -0.77 0.07 0.40 -0.51 4.44 3.63 2nnjA1 PRO 30 HB2 -0.44 -0.08 -0.19 -0.04 2.28 1.52 2nnjA1 PRO 30 HB3 -0.86 0.16 -0.06 -0.04 2.02 1.22 2nnjA1 PRO 30 HG2 -0.49 -0.03 -0.11 -0.04 2.03 1.36 2nnjA1 PRO 30 HG3 -0.91 0.02 -0.02 -0.04 2.03 1.08 2nnjA1 PRO 30 HD2 -0.25 0.04 0.07 -0.04 3.68 3.50 2nnjA1 PRO 30 HD3 -0.12 0.13 0.12 -0.04 3.65 3.74 2nnjA1 PRO 31 HA -0.05 0.07 0.45 -0.51 4.44 4.39 2nnjA1 PRO 31 HB2 0.10 0.05 0.07 -0.04 2.28 2.46 2nnjA1 PRO 31 HB3 0.07 -0.02 0.16 -0.04 2.02 2.19 2nnjA1 PRO 31 HG2 0.16 0.00 0.11 -0.04 2.03 2.26 2nnjA1 PRO 31 HG3 0.12 0.04 0.10 -0.04 2.03 2.24 2nnjA1 PRO 31 HD2 -0.04 0.18 0.24 -0.04 3.68 4.02 2nnjA1 PRO 31 HD3 0.08 0.09 0.23 -0.04 3.65 4.00 2nnjA1 GLY 32 H -0.24 0.25 0.23 -0.55 8.43 8.13 2nnjA1 GLY 32 HA2 -1.27 0.00 0.41 -0.51 4.01 2.65 2nnjA1 GLY 32 HA3 -0.45 0.42 0.50 -0.51 4.01 3.97 2nnjA1 PRO 33 HA -0.09 0.00 0.50 -0.51 4.44 4.34 2nnjA1 PRO 33 HB2 -0.22 0.01 -0.04 -0.04 2.28 1.98 2nnjA1 PRO 33 HB3 -0.11 0.01 0.09 -0.04 2.02 1.97 2nnjA1 PRO 33 HG2 -1.46 0.00 0.06 -0.04 2.03 0.59 2nnjA1 PRO 33 HG3 -0.90 0.03 0.07 -0.04 2.03 1.19 2nnjA1 PRO 33 HD2 -0.48 0.12 0.26 -0.04 3.68 3.54 2nnjA1 PRO 33 HD3 -0.96 0.12 0.23 -0.04 3.65 2.99 2nnjA1 THR 34 H -0.01 0.05 0.17 -0.55 8.28 7.93 2nnjA1 THR 34 HA -0.04 0.13 0.42 -0.75 4.39 4.14 2nnjA1 THR 34 HB -0.00 -0.07 0.12 -0.04 4.32 4.32 2nnjA1 THR 34 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.10 2nnjA1 PRO 35 HA -0.02 0.07 0.40 -0.51 4.44 4.39 2nnjA1 PRO 35 HB2 -0.18 0.07 -0.09 -0.04 2.28 2.04 2nnjA1 PRO 35 HB3 -0.02 -0.03 -0.01 -0.04 2.02 1.92 2nnjA1 PRO 35 HG2 -0.26 -0.01 -0.03 -0.04 2.03 1.69 2nnjA1 PRO 35 HG3 -0.64 0.05 -0.03 -0.04 2.03 1.37 2nnjA1 PRO 35 HD2 -0.09 0.02 0.18 -0.04 3.68 3.75 2nnjA1 PRO 35 HD3 -0.03 0.32 0.16 -0.04 3.65 4.05 2nnjA1 LEU 36 H -0.01 0.46 0.13 -0.55 8.37 8.41 2nnjA1 LEU 36 HA -0.02 0.16 0.63 -0.75 4.35 4.36 2nnjA1 LEU 36 HB2 0.01 -0.03 0.13 -0.04 1.64 1.71 2nnjA1 LEU 36 HB3 -0.00 -0.07 0.09 -0.04 1.64 1.62 2nnjA1 LEU 36 HG 0.00 0.09 0.05 -0.04 1.64 1.74 2nnjA1 LEU 36 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 2nnjA1 LEU 36 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.82 2nnjA1 PRO 37 HA -0.04 0.13 0.34 -0.51 4.44 4.36 2nnjA1 PRO 37 HB2 -0.00 -0.07 0.08 -0.04 2.28 2.25 2nnjA1 PRO 37 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 2nnjA1 PRO 37 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 2nnjA1 PRO 37 HG3 -0.02 0.09 0.10 -0.04 2.03 2.16 2nnjA1 PRO 37 HD2 -0.01 0.04 0.19 -0.04 3.68 3.86 2nnjA1 PRO 37 HD3 -0.02 0.23 0.25 -0.04 3.65 4.06 2nnjA1 ILE 38 H 0.03 -0.04 -0.13 -0.55 8.25 7.56 2nnjA1 ILE 38 HA 0.07 0.33 1.07 -0.75 4.18 4.89 2nnjA1 ILE 38 HB 0.05 -0.06 0.06 -0.04 1.89 1.90 2nnjA1 ILE 38 HG12 0.02 -0.09 -0.15 -0.04 1.49 1.24 2nnjA1 ILE 38 HG13 0.03 0.00 -0.03 -0.04 1.21 1.17 2nnjA1 ILE 38 HG23 0.13 0.01 -0.06 -0.04 0.93 0.97 2nnjA1 ILE 38 HD13 0.03 0.07 -0.12 -0.04 0.88 0.83 2nnjA1 ILE 39 H 0.08 0.01 0.04 -0.55 8.25 7.82 2nnjA1 ILE 39 HA 0.47 0.19 0.80 -0.75 4.18 4.90 2nnjA1 ILE 39 HB 0.13 -0.06 0.15 -0.04 1.89 2.07 2nnjA1 ILE 39 HG12 -0.01 0.03 0.02 -0.04 1.49 1.49 2nnjA1 ILE 39 HG13 0.04 -0.13 0.08 -0.04 1.21 1.16 2nnjA1 ILE 39 HG23 -0.13 0.01 -0.03 -0.04 0.93 0.74 2nnjA1 ILE 39 HD13 0.03 0.05 -0.13 -0.04 0.88 0.78 2nnjA1 GLY 40 H 0.07 0.31 -0.34 -0.55 8.43 7.92 2nnjA1 GLY 40 HA2 0.02 0.14 0.28 -0.51 4.01 3.94 2nnjA1 GLY 40 HA3 0.13 0.16 0.34 -0.51 4.01 4.13 2nnjA1 ASN 41 H 0.10 0.69 0.39 -0.55 8.53 9.16 2nnjA1 ASN 41 HA 0.03 0.14 0.80 -0.75 4.76 4.98 2nnjA1 ASN 41 HB2 0.06 0.05 0.11 -0.04 2.88 3.06 2nnjA1 ASN 41 HB3 0.06 -0.02 0.15 -0.04 2.79 2.94 2nnjA1 ASN 41 HD21 -0.04 0.35 -0.78 -0.04 7.03 6.52 2nnjA1 ASN 41 HD22 -0.01 -0.03 -0.22 -0.04 7.74 7.43 2nnjA1 MET 42 H 0.00 0.48 -0.09 -0.55 8.47 8.32 2nnjA1 MET 42 HA -0.23 0.04 0.38 -0.75 4.52 3.96 2nnjA1 MET 42 HB2 0.07 0.03 0.15 -0.04 2.15 2.37 2nnjA1 MET 42 HB3 0.01 -0.03 0.01 -0.04 2.03 1.98 2nnjA1 MET 42 HG2 0.04 0.03 0.27 -0.04 2.63 2.93 2nnjA1 MET 42 HG3 0.44 -0.04 0.10 -0.04 2.56 3.02 2nnjA1 MET 42 HE3 0.13 -0.01 -0.03 -0.04 2.10 2.15 2nnjA1 LEU 43 H -0.01 0.12 -0.26 -0.55 8.37 7.68 2nnjA1 LEU 43 HA -0.04 0.12 0.53 -0.75 4.35 4.20 2nnjA1 LEU 43 HB2 -0.00 0.02 -0.01 -0.04 1.64 1.62 2nnjA1 LEU 43 HB3 -0.01 0.02 0.08 -0.04 1.64 1.68 2nnjA1 LEU 43 HG -0.01 -0.06 -0.01 -0.04 1.64 1.51 2nnjA1 LEU 43 HD13 -0.01 0.00 -0.00 -0.04 0.93 0.87 2nnjA1 LEU 43 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 2nnjA1 GLN 44 H 0.02 0.42 -0.31 -0.55 8.47 8.06 2nnjA1 GLN 44 HA 0.04 0.10 0.65 -0.75 4.36 4.40 2nnjA1 GLN 44 HB2 0.18 0.19 0.13 -0.04 2.15 2.61 2nnjA1 GLN 44 HB3 0.32 -0.04 0.07 -0.04 2.02 2.33 2nnjA1 GLN 44 HG2 0.09 -0.01 -0.01 -0.04 2.40 2.44 2nnjA1 GLN 44 HG3 0.06 -0.10 -0.05 -0.04 2.39 2.26 2nnjA1 GLN 44 HE21 0.09 -0.03 0.01 -0.04 6.97 7.00 2nnjA1 GLN 44 HE22 0.15 -0.02 0.01 -0.04 7.69 7.79 2nnjA1 ILE 45 H -0.03 0.29 -0.23 -0.55 8.25 7.73 2nnjA1 ILE 45 HA -0.10 0.16 0.96 -0.75 4.18 4.46 2nnjA1 ILE 45 HB -0.12 -0.05 -0.08 -0.04 1.89 1.59 2nnjA1 ILE 45 HG12 -0.36 -0.02 -0.12 -0.04 1.49 0.95 2nnjA1 ILE 45 HG13 -0.16 0.26 0.14 -0.04 1.21 1.40 2nnjA1 ILE 45 HG23 0.23 0.02 -0.18 -0.04 0.93 0.97 2nnjA1 ILE 45 HD13 -0.24 -0.04 -0.27 -0.04 0.88 0.29 2nnjA1 ASP 46 H -0.14 0.15 0.07 -0.55 8.40 7.94 2nnjA1 ASP 46 HA -0.10 0.16 0.67 -0.75 4.63 4.60 2nnjA1 ASP 46 HB2 -0.09 0.12 0.05 -0.04 2.71 2.74 2nnjA1 ASP 46 HB3 -0.11 0.04 0.10 -0.04 2.70 2.69 2nnjA1 VAL 47 H -0.12 0.28 0.14 -0.55 8.24 8.00 2nnjA1 VAL 47 HA -0.08 0.09 0.35 -0.75 4.13 3.74 2nnjA1 VAL 47 HB -0.13 0.03 0.12 -0.04 2.12 2.10 2nnjA1 VAL 47 HG13 -0.10 0.04 0.03 -0.04 0.97 0.89 2nnjA1 VAL 47 HG23 -0.20 0.01 0.01 -0.04 0.95 0.72 2nnjA1 LYS 48 H -0.09 0.01 -0.41 -0.55 8.42 7.37 2nnjA1 LYS 48 HA -0.07 0.17 0.64 -0.75 4.32 4.30 2nnjA1 LYS 48 HB2 -0.06 -0.01 -0.01 -0.04 1.87 1.74 2nnjA1 LYS 48 HB3 -0.05 0.05 0.08 -0.04 1.79 1.83 2nnjA1 LYS 48 HG2 -0.09 0.02 -0.02 -0.04 1.46 1.32 2nnjA1 LYS 48 HG3 -0.09 -0.08 -0.00 -0.04 1.46 1.25 2nnjA1 LYS 48 HD2 -0.04 0.05 0.02 -0.04 1.69 1.68 2nnjA1 LYS 48 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.58 2nnjA1 LYS 48 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 2nnjA1 LYS 48 HE3 -0.04 0.03 0.00 -0.04 2.99 2.94 2nnjA1 ASP 49 H -0.09 0.24 -0.35 -0.55 8.40 7.66 2nnjA1 ASP 49 HA -0.05 0.23 0.65 -0.75 4.63 4.71 2nnjA1 ASP 49 HB2 -0.05 0.11 -0.22 -0.04 2.71 2.51 2nnjA1 ASP 49 HB3 -0.07 -0.05 0.15 -0.04 2.70 2.69 2nnjA1 ILE 50 H -0.10 0.31 0.00 -0.55 8.25 7.92 2nnjA1 ILE 50 HA -0.26 0.09 0.43 -0.75 4.18 3.68 2nnjA1 ILE 50 HB -0.18 -0.00 0.04 -0.04 1.89 1.71 2nnjA1 ILE 50 HG12 -0.10 0.01 -0.10 -0.04 1.49 1.26 2nnjA1 ILE 50 HG13 -0.08 0.06 0.04 -0.04 1.21 1.19 2nnjA1 ILE 50 HG23 -0.75 0.00 -0.10 -0.04 0.93 0.03 2nnjA1 ILE 50 HD13 0.12 0.01 -0.01 -0.04 0.88 0.95 2nnjA1 CYS 51 H -0.09 0.16 -0.21 -0.55 8.50 7.81 2nnjA1 CYS 51 HA 0.10 0.09 0.34 -0.75 4.58 4.35 2nnjA1 CYS 51 HB2 0.00 0.03 -0.01 -0.04 2.97 2.95 2nnjA1 CYS 51 HB3 0.06 0.06 -0.13 -0.04 2.97 2.92 2nnjA1 LYS 52 H -0.06 0.22 -0.33 -0.55 8.42 7.69 2nnjA1 LYS 52 HA -0.02 0.07 0.43 -0.75 4.32 4.05 2nnjA1 LYS 52 HB2 -0.05 -0.01 0.09 -0.04 1.87 1.86 2nnjA1 LYS 52 HB3 -0.08 0.20 0.15 -0.04 1.79 2.02 2nnjA1 LYS 52 HG2 -0.08 -0.02 -0.13 -0.04 1.46 1.20 2nnjA1 LYS 52 HG3 -0.05 0.01 0.02 -0.04 1.46 1.40 2nnjA1 LYS 52 HD2 -0.05 0.00 -0.02 -0.04 1.69 1.58 2nnjA1 LYS 52 HD3 -0.05 0.02 0.00 -0.04 1.68 1.61 2nnjA1 LYS 52 HE2 -0.09 0.06 0.01 -0.04 2.99 2.93 2nnjA1 LYS 52 HE3 -0.09 -0.00 -0.06 -0.04 2.99 2.80 2nnjA1 SER 53 H -0.16 0.29 -0.15 -0.55 8.46 7.90 2nnjA1 SER 53 HA -0.31 0.07 0.46 -0.75 4.49 3.96 2nnjA1 SER 53 HB2 -0.27 0.15 0.18 -0.04 3.95 3.97 2nnjA1 SER 53 HB3 -0.37 0.07 0.07 -0.04 3.93 3.66 2nnjA1 PHE 54 H 0.02 0.54 -0.09 -0.55 8.34 8.26 2nnjA1 PHE 54 HA 0.40 0.06 0.38 -0.75 4.62 4.71 2nnjA1 PHE 54 HB2 0.20 0.02 0.10 -0.04 3.15 3.43 2nnjA1 PHE 54 HB3 0.40 -0.01 -0.08 -0.04 3.06 3.33 2nnjA1 PHE 54 HD2 0.36 -0.03 -0.14 -0.04 7.28 7.42 2nnjA1 PHE 54 HE2 0.28 0.00 -0.13 -0.04 7.38 7.49 2nnjA1 PHE 54 HZ 0.23 0.02 -0.14 -0.04 7.32 7.40 2nnjA1 THR 55 H 0.18 0.57 -0.20 -0.55 8.28 8.28 2nnjA1 THR 55 HA 0.01 -0.00 0.40 -0.75 4.39 4.05 2nnjA1 THR 55 HB 0.05 0.11 0.14 -0.04 4.32 4.58 2nnjA1 THR 55 HG23 0.09 -0.02 -0.10 -0.04 1.22 1.15 2nnjA1 ASN 56 H -0.08 0.47 -0.24 -0.55 8.53 8.13 2nnjA1 ASN 56 HA -0.07 0.03 0.47 -0.75 4.76 4.43 2nnjA1 ASN 56 HB2 -0.30 0.14 0.17 -0.04 2.88 2.85 2nnjA1 ASN 56 HB3 -0.15 -0.05 0.03 -0.04 2.79 2.57 2nnjA1 ASN 56 HD21 -0.09 -0.07 -0.03 -0.04 7.03 6.80 2nnjA1 ASN 56 HD22 -0.17 -0.01 -0.00 -0.04 7.74 7.51 2nnjA1 PHE 57 H -0.12 0.42 -0.26 -0.55 8.34 7.82 2nnjA1 PHE 57 HA -0.12 0.02 0.46 -0.75 4.62 4.22 2nnjA1 PHE 57 HB2 -0.46 0.14 0.14 -0.04 3.15 2.93 2nnjA1 PHE 57 HB3 -1.02 -0.03 -0.02 -0.04 3.06 1.94 2nnjA1 PHE 57 HD2 0.21 -0.04 -0.07 -0.04 7.28 7.33 2nnjA1 PHE 57 HE2 0.13 -0.05 -0.08 -0.04 7.38 7.34 2nnjA1 PHE 57 HZ 0.04 -0.02 -0.11 -0.04 7.32 7.19 2nnjA1 SER 58 H -0.08 0.42 -0.25 -0.55 8.46 8.00 2nnjA1 SER 58 HA -0.01 0.24 0.43 -0.75 4.49 4.40 2nnjA1 SER 58 HB2 -0.15 -0.04 -0.03 -0.04 3.95 3.69 2nnjA1 SER 58 HB3 -0.10 0.01 0.06 -0.04 3.93 3.86 2nnjA1 LYS 59 H -0.08 0.33 -0.49 -0.55 8.42 7.63 2nnjA1 LYS 59 HA -0.04 0.03 0.49 -0.75 4.32 4.05 2nnjA1 LYS 59 HB2 -0.05 0.24 0.12 -0.04 1.87 2.13 2nnjA1 LYS 59 HB3 -0.04 -0.07 0.08 -0.04 1.79 1.72 2nnjA1 LYS 59 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.36 2nnjA1 LYS 59 HG3 -0.05 0.12 0.02 -0.04 1.46 1.51 2nnjA1 LYS 59 HD2 -0.03 0.02 0.02 -0.04 1.69 1.66 2nnjA1 LYS 59 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.59 2nnjA1 LYS 59 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 2nnjA1 LYS 59 HE3 0.01 0.03 -0.06 -0.04 2.99 2.92 2nnjA1 VAL 60 H -0.11 0.28 -0.45 -0.55 8.24 7.41 2nnjA1 VAL 60 HA -0.20 0.15 0.91 -0.75 4.13 4.24 2nnjA1 VAL 60 HB -0.45 0.07 0.14 -0.04 2.12 1.84 2nnjA1 VAL 60 HG13 -0.73 -0.02 -0.09 -0.04 0.97 0.09 2nnjA1 VAL 60 HG23 -0.10 0.01 -0.05 -0.04 0.95 0.77 2nnjA1 TYR 61 H -0.10 0.64 0.18 -0.55 8.29 8.46 2nnjA1 TYR 61 HA -0.03 0.16 0.81 -0.75 4.56 4.75 2nnjA1 TYR 61 HB2 -0.24 0.07 -0.06 -0.04 3.06 2.79 2nnjA1 TYR 61 HB3 -0.04 0.03 -0.02 -0.04 2.98 2.91 2nnjA1 TYR 61 HD2 -0.21 0.08 -0.02 -0.04 7.15 6.95 2nnjA1 TYR 61 HE2 -0.13 -0.01 -0.08 -0.04 6.85 6.59 2nnjA1 GLY 62 H 0.04 0.28 -0.09 -0.55 8.43 8.12 2nnjA1 GLY 62 HA2 0.09 0.02 0.30 -0.51 4.01 3.91 2nnjA1 GLY 62 HA3 0.13 0.16 0.85 -0.51 4.01 4.64 2nnjA1 PRO 63 HA 0.21 0.08 0.55 -0.51 4.44 4.78 2nnjA1 PRO 63 HB2 0.15 -0.01 0.02 -0.04 2.28 2.40 2nnjA1 PRO 63 HB3 0.16 0.07 0.20 -0.04 2.02 2.41 2nnjA1 PRO 63 HG2 0.13 -0.01 0.09 -0.04 2.03 2.20 2nnjA1 PRO 63 HG3 0.14 0.02 0.09 -0.04 2.03 2.24 2nnjA1 PRO 63 HD2 0.15 0.13 0.22 -0.04 3.68 4.14 2nnjA1 PRO 63 HD3 0.12 0.11 0.25 -0.04 3.65 4.10 2nnjA1 VAL 64 H 0.08 0.23 -0.18 -0.55 8.24 7.81 2nnjA1 VAL 64 HA -0.54 0.40 1.05 -0.75 4.13 4.29 2nnjA1 VAL 64 HB -0.08 -0.02 0.09 -0.04 2.12 2.07 2nnjA1 VAL 64 HG13 -0.83 0.01 -0.15 -0.04 0.97 -0.05 2nnjA1 VAL 64 HG23 0.08 -0.04 -0.18 -0.04 0.95 0.77 2nnjA1 PHE 65 H -0.86 0.47 0.26 -0.55 8.34 7.66 2nnjA1 PHE 65 HA -0.33 0.27 0.70 -0.75 4.62 4.50 2nnjA1 PHE 65 HB2 -0.34 0.08 0.11 -0.04 3.15 2.96 2nnjA1 PHE 65 HB3 -0.12 0.05 -0.31 -0.04 3.06 2.65 2nnjA1 PHE 65 HD2 -0.18 0.12 -0.44 -0.04 7.28 6.74 2nnjA1 PHE 65 HE2 -0.07 -0.04 -0.13 -0.04 7.38 7.09 2nnjA1 PHE 65 HZ 0.06 -0.07 -0.03 -0.04 7.32 7.23 2nnjA1 THR 66 H -0.15 0.64 0.07 -0.55 8.28 8.29 2nnjA1 THR 66 HA -0.29 0.25 1.06 -0.75 4.39 4.65 2nnjA1 THR 66 HB -0.16 0.09 -0.05 -0.04 4.32 4.16 2nnjA1 THR 66 HG23 -0.39 -0.05 -0.19 -0.04 1.22 0.55 2nnjA1 VAL 67 H -0.19 0.65 0.38 -0.55 8.24 8.53 2nnjA1 VAL 67 HA -0.02 0.18 0.78 -0.75 4.13 4.32 2nnjA1 VAL 67 HB 0.30 -0.06 -0.02 -0.04 2.12 2.30 2nnjA1 VAL 67 HG13 0.18 0.00 -0.18 -0.04 0.97 0.93 2nnjA1 VAL 67 HG23 0.32 0.02 -0.11 -0.04 0.95 1.14 2nnjA1 TYR 68 H 0.23 0.10 0.12 -0.55 8.29 8.20 2nnjA1 TYR 68 HA 0.13 0.42 0.92 -0.75 4.56 5.27 2nnjA1 TYR 68 HB2 0.02 -0.21 0.09 -0.04 3.06 2.93 2nnjA1 TYR 68 HB3 0.04 0.29 -0.21 -0.04 2.98 3.07 2nnjA1 TYR 68 HD2 -0.01 0.04 -0.38 -0.04 7.15 6.75 2nnjA1 TYR 68 HE2 -0.03 0.05 -0.12 -0.04 6.85 6.71 2nnjA1 PHE 69 H 0.32 0.76 0.05 -0.55 8.34 8.91 2nnjA1 PHE 69 HA 0.07 0.02 0.75 -0.75 4.62 4.71 2nnjA1 PHE 69 HB2 -0.02 0.10 0.14 -0.04 3.15 3.33 2nnjA1 PHE 69 HB3 -0.05 -0.01 0.05 -0.04 3.06 3.01 2nnjA1 PHE 69 HD2 0.06 -0.02 -0.32 -0.04 7.28 6.96 2nnjA1 PHE 69 HE2 0.21 -0.02 -0.15 -0.04 7.38 7.38 2nnjA1 PHE 69 HZ 0.07 -0.05 -0.12 -0.04 7.32 7.19 2nnjA1 GLY 70 H 0.11 0.27 -0.20 -0.55 8.43 8.05 2nnjA1 GLY 70 HA2 0.14 0.07 0.34 -0.51 4.01 4.05 2nnjA1 GLY 70 HA3 -0.40 0.12 0.58 -0.51 4.01 3.80 2nnjA1 MET 71 H -0.03 0.17 0.24 -0.55 8.47 8.30 2nnjA1 MET 71 HA 0.09 0.14 0.53 -0.75 4.52 4.53 2nnjA1 MET 71 HB2 0.03 0.01 0.12 -0.04 2.15 2.26 2nnjA1 MET 71 HB3 0.05 -0.01 0.15 -0.04 2.03 2.18 2nnjA1 MET 71 HG2 0.05 -0.01 0.12 -0.04 2.63 2.75 2nnjA1 MET 71 HG3 0.04 -0.05 0.08 -0.04 2.56 2.59 2nnjA1 MET 71 HE3 0.00 -0.02 0.06 -0.04 2.10 2.10 2nnjA1 ASN 72 H 0.05 0.36 -0.24 -0.55 8.53 8.16 2nnjA1 ASN 72 HA 0.04 0.19 0.72 -0.75 4.76 4.96 2nnjA1 ASN 72 HB2 0.01 0.03 0.20 -0.04 2.88 3.08 2nnjA1 ASN 72 HB3 -0.04 0.07 0.05 -0.04 2.79 2.83 2nnjA1 ASN 72 HD21 -0.06 -0.00 0.16 -0.04 7.03 7.08 2nnjA1 ASN 72 HD22 -0.07 0.04 0.18 -0.04 7.74 7.86 2nnjA1 PRO 73 HA -0.75 0.16 0.61 -0.51 4.44 3.95 2nnjA1 PRO 73 HB2 -0.36 0.02 -0.02 -0.04 2.28 1.88 2nnjA1 PRO 73 HB3 -0.60 0.02 0.04 -0.04 2.02 1.44 2nnjA1 PRO 73 HG2 -0.11 -0.04 0.13 -0.04 2.03 1.97 2nnjA1 PRO 73 HG3 -0.03 0.02 0.09 -0.04 2.03 2.07 2nnjA1 PRO 73 HD2 -0.01 0.03 0.30 -0.04 3.68 3.95 2nnjA1 PRO 73 HD3 0.11 0.30 0.29 -0.04 3.65 4.31 2nnjA1 ILE 74 H -0.34 0.50 0.32 -0.55 8.25 8.19 2nnjA1 ILE 74 HA -0.18 0.29 0.82 -0.75 4.18 4.35 2nnjA1 ILE 74 HB -0.14 -0.07 0.04 -0.04 1.89 1.68 2nnjA1 ILE 74 HG12 -0.20 0.06 -0.11 -0.04 1.49 1.19 2nnjA1 ILE 74 HG13 -0.17 0.05 -0.56 -0.04 1.21 0.49 2nnjA1 ILE 74 HG23 -0.21 -0.02 -0.36 -0.04 0.93 0.30 2nnjA1 ILE 74 HD13 -0.68 -0.03 -0.14 -0.04 0.88 -0.01 2nnjA1 VAL 75 H -0.17 0.53 0.22 -0.55 8.24 8.27 2nnjA1 VAL 75 HA -0.41 0.28 1.01 -0.75 4.13 4.26 2nnjA1 VAL 75 HB -0.25 -0.01 -0.02 -0.04 2.12 1.80 2nnjA1 VAL 75 HG13 0.03 -0.00 0.01 -0.04 0.97 0.96 2nnjA1 VAL 75 HG23 -0.71 -0.01 -0.20 -0.04 0.95 -0.00 2nnjA1 VAL 76 H -0.81 0.88 0.39 -0.55 8.24 8.14 2nnjA1 VAL 76 HA -0.43 0.19 0.95 -0.75 4.13 4.08 2nnjA1 VAL 76 HB -2.07 -0.00 0.05 -0.04 2.12 0.06 2nnjA1 VAL 76 HG13 -0.61 -0.02 -0.16 -0.04 0.97 0.14 2nnjA1 VAL 76 HG23 -1.01 0.02 -0.15 -0.04 0.95 -0.23 2nnjA1 PHE 77 H -0.09 0.71 0.38 -0.55 8.34 8.79 2nnjA1 PHE 77 HA -0.25 0.31 0.99 -0.75 4.62 4.92 2nnjA1 PHE 77 HB2 -0.27 -0.08 0.14 -0.04 3.15 2.90 2nnjA1 PHE 77 HB3 -0.24 -0.08 -0.23 -0.04 3.06 2.46 2nnjA1 PHE 77 HD2 -0.37 0.01 -0.17 -0.04 7.28 6.70 2nnjA1 PHE 77 HE2 -1.37 0.01 -0.15 -0.04 7.38 5.83 2nnjA1 PHE 77 HZ -0.36 0.01 -0.16 -0.04 7.32 6.77 2nnjA1 HIS 78 H 0.05 0.94 0.35 -0.55 8.41 9.20 2nnjA1 HIS 78 HA 0.05 0.03 0.94 -0.75 4.63 4.90 2nnjA1 HIS 78 HB2 0.12 0.01 -0.10 -0.04 3.26 3.26 2nnjA1 HIS 78 HB3 0.15 0.10 0.15 -0.04 3.20 3.56 2nnjA1 HIS 78 HD2 0.18 -0.02 -0.09 -0.04 6.97 7.00 2nnjA1 HIS 78 HE1 0.11 -0.01 -0.06 -0.04 7.75 7.75 2nnjA1 GLY 79 H -0.26 0.13 0.03 -0.55 8.43 7.79 2nnjA1 GLY 79 HA2 -0.04 0.12 0.32 -0.51 4.01 3.90 2nnjA1 GLY 79 HA3 0.09 0.19 0.73 -0.51 4.01 4.50 2nnjA1 TYR 80 H 0.14 0.22 0.12 -0.55 8.29 8.23 2nnjA1 TYR 80 HA -0.18 0.09 0.32 -0.75 4.56 4.04 2nnjA1 TYR 80 HB2 -0.53 0.09 0.15 -0.04 3.06 2.73 2nnjA1 TYR 80 HB3 -0.19 -0.04 0.14 -0.04 2.98 2.85 2nnjA1 TYR 80 HD2 -0.36 0.01 -0.09 -0.04 7.15 6.67 2nnjA1 TYR 80 HE2 -0.15 0.12 -0.12 -0.04 6.85 6.66 2nnjA1 GLU 81 H 0.08 0.12 -0.09 -0.55 8.60 8.17 2nnjA1 GLU 81 HA -0.23 0.06 0.35 -0.75 4.29 3.72 2nnjA1 GLU 81 HB2 0.06 0.02 0.05 -0.04 2.09 2.18 2nnjA1 GLU 81 HB3 0.02 0.05 -0.02 -0.04 1.99 2.01 2nnjA1 GLU 81 HG2 0.15 -0.06 0.06 -0.04 2.34 2.45 2nnjA1 GLU 81 HG3 0.09 0.07 0.02 -0.04 2.34 2.47 2nnjA1 ALA 82 H 0.04 0.17 -0.33 -0.55 8.40 7.73 2nnjA1 ALA 82 HA 0.26 0.06 0.38 -0.75 4.34 4.29 2nnjA1 ALA 82 HB3 0.20 0.04 -0.07 -0.04 1.41 1.54 2nnjA1 VAL 83 H -0.08 0.58 -0.22 -0.55 8.24 7.97 2nnjA1 VAL 83 HA -0.27 0.04 0.32 -0.75 4.13 3.46 2nnjA1 VAL 83 HB -0.17 0.02 -0.03 -0.04 2.12 1.90 2nnjA1 VAL 83 HG13 -0.16 -0.01 -0.23 -0.04 0.97 0.53 2nnjA1 VAL 83 HG23 -0.06 0.05 -0.23 -0.04 0.95 0.66 2nnjA1 LYS 84 H -0.39 0.74 -0.14 -0.55 8.42 8.07 2nnjA1 LYS 84 HA -0.27 0.00 0.35 -0.75 4.32 3.65 2nnjA1 LYS 84 HB2 -0.98 0.04 0.04 -0.04 1.87 0.93 2nnjA1 LYS 84 HB3 -0.52 0.06 0.09 -0.04 1.79 1.38 2nnjA1 LYS 84 HG2 -0.19 -0.10 -0.19 -0.04 1.46 0.94 2nnjA1 LYS 84 HG3 -0.22 0.00 -0.03 -0.04 1.46 1.17 2nnjA1 LYS 84 HD2 -0.27 -0.01 -0.07 -0.04 1.69 1.30 2nnjA1 LYS 84 HD3 -0.22 0.02 -0.07 -0.04 1.68 1.37 2nnjA1 LYS 84 HE2 -0.05 -0.03 -0.09 -0.04 2.99 2.78 2nnjA1 LYS 84 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91 2nnjA1 GLU 85 H -0.16 0.57 -0.15 -0.55 8.60 8.32 2nnjA1 GLU 85 HA -0.08 -0.07 0.33 -0.75 4.29 3.72 2nnjA1 GLU 85 HB2 -0.04 0.05 0.12 -0.04 2.09 2.18 2nnjA1 GLU 85 HB3 0.18 0.09 0.06 -0.04 1.99 2.29 2nnjA1 GLU 85 HG2 -0.05 0.03 -0.15 -0.04 2.34 2.13 2nnjA1 GLU 85 HG3 -0.09 -0.05 0.04 -0.04 2.34 2.20 2nnjA1 ALA 86 H -0.31 0.40 -0.47 -0.55 8.40 7.48 2nnjA1 ALA 86 HA -0.78 0.07 0.43 -0.75 4.34 3.31 2nnjA1 ALA 86 HB3 -1.78 0.01 0.01 -0.04 1.41 -0.39 2nnjA1 LEU 87 H -0.49 0.52 0.05 -0.55 8.37 7.90 2nnjA1 LEU 87 HA -0.19 0.10 0.27 -0.75 4.35 3.77 2nnjA1 LEU 87 HB2 -0.21 0.03 -0.02 -0.04 1.64 1.40 2nnjA1 LEU 87 HB3 -0.12 0.05 -0.18 -0.04 1.64 1.35 2nnjA1 LEU 87 HG -0.44 -0.00 0.06 -0.04 1.64 1.22 2nnjA1 LEU 87 HD13 -0.20 -0.01 -0.00 -0.04 0.93 0.67 2nnjA1 LEU 87 HD23 -0.47 0.01 -0.00 -0.04 0.89 0.39 2nnjA1 ILE 88 H -0.16 0.55 -0.24 -0.55 8.25 7.86 2nnjA1 ILE 88 HA -0.01 0.13 1.03 -0.75 4.18 4.57 2nnjA1 ILE 88 HB -0.08 0.09 0.11 -0.04 1.89 1.97 2nnjA1 ILE 88 HG12 -0.01 -0.09 -0.10 -0.04 1.49 1.25 2nnjA1 ILE 88 HG13 -0.09 -0.02 -0.17 -0.04 1.21 0.89 2nnjA1 ILE 88 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.79 2nnjA1 ILE 88 HD13 -0.03 0.00 -0.03 -0.04 0.88 0.78 2nnjA1 ASP 89 H -0.07 0.41 0.06 -0.55 8.40 8.25 2nnjA1 ASP 89 HA -0.00 0.04 0.46 -0.75 4.63 4.36 2nnjA1 ASP 89 HB2 -0.04 0.20 0.17 -0.04 2.71 3.00 2nnjA1 ASP 89 HB3 -0.02 -0.03 0.13 -0.04 2.70 2.74 2nnjA1 ASN 90 H -0.00 0.28 -0.51 -0.55 8.53 7.75 2nnjA1 ASN 90 HA 0.11 0.07 0.72 -0.75 4.76 4.90 2nnjA1 ASN 90 HB2 0.19 0.22 0.17 -0.04 2.88 3.42 2nnjA1 ASN 90 HB3 0.40 -0.16 0.20 -0.04 2.79 3.19 2nnjA1 ASN 90 HD21 0.03 -0.10 -0.06 -0.04 7.03 6.86 2nnjA1 ASN 90 HD22 0.11 0.37 -0.08 -0.04 7.74 8.10 2nnjA1 GLY 91 H 0.06 0.39 -0.37 -0.55 8.43 7.96 2nnjA1 GLY 91 HA2 0.10 0.23 0.25 -0.51 4.01 4.08 2nnjA1 GLY 91 HA3 0.08 0.05 0.31 -0.51 4.01 3.94 2nnjA1 GLU 92 H 0.09 0.11 -0.20 -0.55 8.60 8.05 2nnjA1 GLU 92 HA 0.12 0.09 0.44 -0.75 4.29 4.19 2nnjA1 GLU 92 HB2 0.07 0.01 0.08 -0.04 2.09 2.22 2nnjA1 GLU 92 HB3 0.06 -0.02 0.07 -0.04 1.99 2.06 2nnjA1 GLU 92 HG2 0.05 0.00 -0.02 -0.04 2.34 2.33 2nnjA1 GLU 92 HG3 0.05 0.00 -0.19 -0.04 2.34 2.16 2nnjA1 GLU 93 H 0.08 0.16 -0.11 -0.55 8.60 8.18 2nnjA1 GLU 93 HA -0.06 -0.03 0.43 -0.75 4.29 3.88 2nnjA1 GLU 93 HB2 0.03 0.21 0.10 -0.04 2.09 2.38 2nnjA1 GLU 93 HB3 -0.23 -0.02 0.03 -0.04 1.99 1.73 2nnjA1 GLU 93 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 2nnjA1 GLU 93 HG3 -0.01 -0.06 0.00 -0.04 2.34 2.24 2nnjA1 PHE 94 H 0.23 0.42 -0.32 -0.55 8.34 8.12 2nnjA1 PHE 94 HA -0.04 0.10 0.71 -0.75 4.62 4.64 2nnjA1 PHE 94 HB2 -0.08 0.17 -0.15 -0.04 3.15 3.04 2nnjA1 PHE 94 HB3 -0.13 -0.06 0.02 -0.04 3.06 2.86 2nnjA1 PHE 94 HD2 -0.16 0.14 -0.08 -0.04 7.28 7.14 2nnjA1 PHE 94 HE2 -0.13 0.01 -0.12 -0.04 7.38 7.11 2nnjA1 PHE 94 HZ -0.12 0.00 -0.15 -0.04 7.32 7.00 2nnjA1 SER 95 H 0.02 0.29 -0.43 -0.55 8.46 7.80 2nnjA1 SER 95 HA -0.01 0.11 0.65 -0.75 4.49 4.49 2nnjA1 SER 95 HB2 -0.01 -0.07 0.10 -0.04 3.95 3.93 2nnjA1 SER 95 HB3 0.13 0.12 0.14 -0.04 3.93 4.28 2nnjA1 GLY 96 H -0.14 0.15 -0.20 -0.55 8.43 7.70 2nnjA1 GLY 96 HA2 -0.38 -0.05 0.53 -0.51 4.01 3.59 2nnjA1 GLY 96 HA3 -0.20 0.16 0.29 -0.51 4.01 3.75 2nnjA1 ARG 97 H -0.34 0.07 0.13 -0.55 8.46 7.77 2nnjA1 ARG 97 HA -0.35 0.22 0.80 -0.75 4.34 4.26 2nnjA1 ARG 97 HB2 -0.38 0.08 0.07 -0.04 1.90 1.63 2nnjA1 ARG 97 HB3 -0.25 -0.08 -0.00 -0.04 1.80 1.42 2nnjA1 ARG 97 HG2 -0.13 0.04 0.05 -0.04 1.67 1.59 2nnjA1 ARG 97 HG3 -0.12 -0.08 -0.52 -0.04 1.67 0.90 2nnjA1 ARG 97 HD2 -0.09 -0.11 -0.03 -0.04 3.22 2.96 2nnjA1 ARG 97 HD3 -0.18 0.23 0.14 -0.04 3.22 3.37 2nnjA1 GLY 98 H -0.12 0.60 -0.14 -0.55 8.43 8.23 2nnjA1 GLY 98 HA2 -0.08 0.01 0.29 -0.51 4.01 3.73 2nnjA1 GLY 98 HA3 -0.06 0.08 0.03 -0.51 4.01 3.55 2nnjA1 ASN 99 H -0.07 0.14 0.13 -0.55 8.53 8.19 2nnjA1 ASN 99 HA -0.05 0.18 0.87 -0.75 4.76 5.01 2nnjA1 ASN 99 HB2 -0.04 0.01 0.04 -0.04 2.88 2.85 2nnjA1 ASN 99 HB3 -0.03 -0.11 0.05 -0.04 2.79 2.66 2nnjA1 ASN 99 HD21 -0.04 0.16 0.02 -0.04 7.03 7.13 2nnjA1 ASN 99 HD22 -0.03 -0.21 -0.01 -0.04 7.74 7.46 2nnjA1 SER 100 H -0.02 0.10 0.21 -0.55 8.46 8.21 2nnjA1 SER 100 HA -0.02 0.32 0.78 -0.75 4.49 4.82 2nnjA1 SER 100 HB2 -0.00 0.04 0.14 -0.04 3.95 4.09 2nnjA1 SER 100 HB3 -0.02 0.18 -0.17 -0.04 3.93 3.88 2nnjA1 PRO 101 HA 0.02 0.08 0.44 -0.51 4.44 4.46 2nnjA1 PRO 101 HB2 0.04 0.01 0.11 -0.04 2.28 2.41 2nnjA1 PRO 101 HB3 0.04 0.03 0.10 -0.04 2.02 2.14 2nnjA1 PRO 101 HG2 0.03 0.17 0.16 -0.04 2.03 2.35 2nnjA1 PRO 101 HG3 0.02 0.03 0.11 -0.04 2.03 2.15 2nnjA1 PRO 101 HD2 0.01 0.11 0.33 -0.04 3.68 4.10 2nnjA1 PRO 101 HD3 -0.00 0.23 0.28 -0.04 3.65 4.11 2nnjA1 ILE 102 H 0.02 0.19 -0.12 -0.55 8.25 7.80 2nnjA1 ILE 102 HA 0.01 0.10 0.41 -0.75 4.18 3.95 2nnjA1 ILE 102 HB 0.02 0.02 0.03 -0.04 1.89 1.92 2nnjA1 ILE 102 HG12 0.03 0.02 -0.03 -0.04 1.49 1.47 2nnjA1 ILE 102 HG13 0.05 -0.03 -0.03 -0.04 1.21 1.16 2nnjA1 ILE 102 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 2nnjA1 ILE 102 HD13 0.05 0.02 -0.06 -0.04 0.88 0.85 2nnjA1 SER 103 H 0.00 0.11 -0.25 -0.55 8.46 7.78 2nnjA1 SER 103 HA 0.01 0.07 0.45 -0.75 4.49 4.27 2nnjA1 SER 103 HB2 -0.01 -0.09 0.21 -0.04 3.95 4.01 2nnjA1 SER 103 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.92 2nnjA1 GLN 104 H 0.00 0.55 -0.06 -0.55 8.47 8.41 2nnjA1 GLN 104 HA 0.01 -0.07 0.41 -0.75 4.36 3.95 2nnjA1 GLN 104 HB2 0.01 0.12 0.09 -0.04 2.15 2.33 2nnjA1 GLN 104 HB3 0.01 -0.00 -0.02 -0.04 2.02 1.97 2nnjA1 GLN 104 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.35 2nnjA1 GLN 104 HG3 -0.00 0.02 -0.05 -0.04 2.39 2.32 2nnjA1 GLN 104 HE21 -0.01 0.03 -0.04 -0.04 6.97 6.91 2nnjA1 GLN 104 HE22 -0.02 0.03 -0.04 -0.04 7.69 7.63 2nnjA1 ARG 105 H 0.01 0.29 -0.46 -0.55 8.46 7.75 2nnjA1 ARG 105 HA 0.01 0.08 0.55 -0.75 4.34 4.23 2nnjA1 ARG 105 HB2 0.02 0.19 0.14 -0.04 1.90 2.21 2nnjA1 ARG 105 HB3 -0.02 0.02 0.01 -0.04 1.80 1.78 2nnjA1 ARG 105 HG2 0.02 -0.01 0.01 -0.04 1.67 1.65 2nnjA1 ARG 105 HG3 0.04 -0.02 0.02 -0.04 1.67 1.68 2nnjA1 ARG 105 HD2 0.05 -0.02 -0.04 -0.04 3.22 3.18 2nnjA1 ARG 105 HD3 0.15 -0.03 -0.03 -0.04 3.22 3.26 2nnjA1 ILE 106 H -0.00 0.36 -0.07 -0.55 8.25 7.99 2nnjA1 ILE 106 HA -0.01 0.09 0.58 -0.75 4.18 4.09 2nnjA1 ILE 106 HB 0.01 0.01 0.17 -0.04 1.89 2.04 2nnjA1 ILE 106 HG12 -0.04 -0.03 -0.03 -0.04 1.49 1.34 2nnjA1 ILE 106 HG13 -0.03 0.13 0.05 -0.04 1.21 1.32 2nnjA1 ILE 106 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.78 2nnjA1 ILE 106 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.75 2nnjA1 THR 107 H 0.01 0.54 0.09 -0.55 8.28 8.38 2nnjA1 THR 107 HA 0.03 0.19 0.72 -0.75 4.39 4.58 2nnjA1 THR 107 HB 0.03 0.08 0.04 -0.04 4.32 4.42 2nnjA1 THR 107 HG23 0.04 -0.01 -0.01 -0.04 1.22 1.20 2nnjA1 LYS 108 H 0.01 0.27 -0.14 -0.55 8.42 8.01 2nnjA1 LYS 108 HA 0.01 0.30 0.36 -0.75 4.32 4.24 2nnjA1 LYS 108 HB2 0.02 0.15 0.13 -0.04 1.87 2.13 2nnjA1 LYS 108 HB3 0.02 -0.06 0.17 -0.04 1.79 1.88 2nnjA1 LYS 108 HG2 0.02 0.03 -0.04 -0.04 1.46 1.43 2nnjA1 LYS 108 HG3 0.02 0.04 -0.51 -0.04 1.46 0.97 2nnjA1 LYS 108 HD2 0.02 -0.01 -0.11 -0.04 1.69 1.55 2nnjA1 LYS 108 HD3 0.02 -0.07 -0.03 -0.04 1.68 1.56 2nnjA1 LYS 108 HE2 0.01 0.11 -0.08 -0.04 2.99 2.99 2nnjA1 LYS 108 HE3 0.01 -0.07 -0.04 -0.04 2.99 2.85 2nnjA1 GLY 109 H 0.02 0.02 -0.36 -0.55 8.43 7.56 2nnjA1 GLY 109 HA2 0.01 0.10 0.09 -0.51 4.01 3.71 2nnjA1 GLY 109 HA3 0.01 0.10 0.47 -0.51 4.01 4.08 2nnjA1 LEU 110 H 0.03 0.31 -0.51 -0.55 8.37 7.65 2nnjA1 LEU 110 HA 0.03 0.11 0.53 -0.75 4.35 4.26 2nnjA1 LEU 110 HB2 0.03 0.12 0.03 -0.04 1.64 1.77 2nnjA1 LEU 110 HB3 0.02 -0.14 0.02 -0.04 1.64 1.51 2nnjA1 LEU 110 HG 0.02 0.11 -0.13 -0.04 1.64 1.60 2nnjA1 LEU 110 HD13 0.02 0.03 -0.03 -0.04 0.93 0.90 2nnjA1 LEU 110 HD23 0.02 -0.03 -0.14 -0.04 0.89 0.70 2nnjA1 GLY 111 H 0.04 0.10 0.13 -0.55 8.43 8.16 2nnjA1 GLY 111 HA2 0.07 0.08 0.23 -0.51 4.01 3.87 2nnjA1 GLY 111 HA3 0.07 0.08 0.43 -0.51 4.01 4.08 2nnjA1 ILE 112 H 0.10 0.02 0.12 -0.55 8.25 7.95 2nnjA1 ILE 112 HA 0.24 0.25 0.88 -0.75 4.18 4.80 2nnjA1 ILE 112 HB 0.17 0.01 -0.14 -0.04 1.89 1.89 2nnjA1 ILE 112 HG12 0.23 0.05 -0.29 -0.04 1.49 1.44 2nnjA1 ILE 112 HG13 0.29 0.05 -0.02 -0.04 1.21 1.49 2nnjA1 ILE 112 HG23 0.10 -0.02 0.05 -0.04 0.93 1.01 2nnjA1 ILE 112 HD13 0.13 0.01 -0.06 -0.04 0.88 0.91 2nnjA1 ILE 113 H 0.09 -0.02 0.13 -0.55 8.25 7.90 2nnjA1 ILE 113 HA 0.07 0.16 0.36 -0.75 4.18 4.01 2nnjA1 ILE 113 HB 0.04 -0.07 0.12 -0.04 1.89 1.94 2nnjA1 ILE 113 HG12 0.05 0.07 0.04 -0.04 1.49 1.61 2nnjA1 ILE 113 HG13 0.06 -0.14 0.10 -0.04 1.21 1.19 2nnjA1 ILE 113 HG23 0.02 0.03 -0.11 -0.04 0.93 0.82 2nnjA1 ILE 113 HD13 0.04 0.03 0.06 -0.04 0.88 0.98 2nnjA1 SER 114 H 0.04 0.02 -0.20 -0.55 8.46 7.77 2nnjA1 SER 114 HA -0.04 0.31 0.70 -0.75 4.49 4.70 2nnjA1 SER 114 HB2 0.02 -0.00 -0.10 -0.04 3.95 3.82 2nnjA1 SER 114 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.85 2nnjA1 SER 115 H 0.06 0.12 -0.63 -0.55 8.46 7.46 2nnjA1 SER 115 HA 0.02 0.15 0.64 -0.75 4.49 4.55 2nnjA1 SER 115 HB2 0.12 -0.13 -0.03 -0.04 3.95 3.87 2nnjA1 SER 115 HB3 0.08 0.11 -0.30 -0.04 3.93 3.78 2nnjA1 ASN 116 H 0.05 0.17 0.18 -0.55 8.53 8.39 2nnjA1 ASN 116 HA -0.08 0.25 0.72 -0.75 4.76 4.90 2nnjA1 ASN 116 HB2 -0.04 0.00 0.00 -0.04 2.88 2.81 2nnjA1 ASN 116 HB3 -0.05 -0.10 0.15 -0.04 2.79 2.75 2nnjA1 ASN 116 HD21 -0.14 0.28 -0.05 -0.04 7.03 7.07 2nnjA1 ASN 116 HD22 -0.08 -0.06 -0.16 -0.04 7.74 7.40 2nnjA1 GLY 117 H 0.07 0.21 0.15 -0.55 8.43 8.31 2nnjA1 GLY 117 HA2 0.11 0.12 0.36 -0.51 4.01 4.09 2nnjA1 GLY 117 HA3 0.07 0.03 0.42 -0.51 4.01 4.02 2nnjA1 LYS 118 H 0.06 0.17 0.21 -0.55 8.42 8.31 2nnjA1 LYS 118 HA 0.05 0.06 0.40 -0.75 4.32 4.08 2nnjA1 LYS 118 HB2 0.02 0.03 0.06 -0.04 1.87 1.94 2nnjA1 LYS 118 HB3 0.03 0.03 0.15 -0.04 1.79 1.97 2nnjA1 LYS 118 HG2 0.03 -0.12 0.19 -0.04 1.46 1.52 2nnjA1 LYS 118 HG3 0.01 0.06 0.01 -0.04 1.46 1.51 2nnjA1 LYS 118 HD2 0.02 0.05 0.05 -0.04 1.69 1.76 2nnjA1 LYS 118 HD3 0.02 0.01 0.08 -0.04 1.68 1.75 2nnjA1 LYS 118 HE2 0.02 0.03 0.06 -0.04 2.99 3.06 2nnjA1 LYS 118 HE3 0.02 0.04 0.05 -0.04 2.99 3.06 2nnjA1 ARG 119 H 0.06 0.18 -0.07 -0.55 8.46 8.08 2nnjA1 ARG 119 HA -0.04 -0.00 0.43 -0.75 4.34 3.98 2nnjA1 ARG 119 HB2 0.01 -0.03 0.12 -0.04 1.90 1.97 2nnjA1 ARG 119 HB3 0.07 0.13 0.14 -0.04 1.80 2.09 2nnjA1 ARG 119 HG2 0.05 0.10 -0.18 -0.04 1.67 1.60 2nnjA1 ARG 119 HG3 -0.03 -0.09 0.09 -0.04 1.67 1.60 2nnjA1 ARG 119 HD2 0.04 0.17 0.05 -0.04 3.22 3.44 2nnjA1 ARG 119 HD3 0.02 -0.12 0.06 -0.04 3.22 3.15 2nnjA1 TRP 120 H 0.26 0.37 -0.41 -0.55 7.97 7.64 2nnjA1 TRP 120 HA 0.00 0.09 0.32 -0.75 4.62 4.28 2nnjA1 TRP 120 HB2 -0.01 0.03 -0.54 -0.04 3.23 2.67 2nnjA1 TRP 120 HB3 -0.01 0.05 -0.18 -0.04 3.23 3.05 2nnjA1 TRP 120 HD1 0.01 0.05 0.03 -0.04 7.22 7.27 2nnjA1 TRP 120 HE1 0.00 -0.01 -0.03 -0.04 10.20 10.12 2nnjA1 TRP 120 HE3 -0.00 -0.08 -0.06 -0.04 7.59 7.40 2nnjA1 TRP 120 HZ2 0.00 0.09 0.00 -0.04 7.44 7.49 2nnjA1 TRP 120 HZ3 0.01 -0.08 -0.03 -0.04 7.13 6.98 2nnjA1 TRP 120 HH2 0.02 -0.03 -0.10 -0.04 7.19 7.04 2nnjA1 LYS 121 H 0.10 0.45 -0.14 -0.55 8.42 8.28 2nnjA1 LYS 121 HA -0.79 0.06 0.33 -0.75 4.32 3.17 2nnjA1 LYS 121 HB2 -0.04 0.03 0.10 -0.04 1.87 1.92 2nnjA1 LYS 121 HB3 -0.14 -0.03 -0.01 -0.04 1.79 1.57 2nnjA1 LYS 121 HG2 -0.27 0.03 0.01 -0.04 1.46 1.18 2nnjA1 LYS 121 HG3 0.20 0.09 -0.03 -0.04 1.46 1.67 2nnjA1 LYS 121 HD2 0.04 -0.04 -0.04 -0.04 1.69 1.60 2nnjA1 LYS 121 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.60 2nnjA1 LYS 121 HE2 0.09 -0.02 -0.02 -0.04 2.99 3.00 2nnjA1 LYS 121 HE3 0.20 0.05 -0.02 -0.04 2.99 3.17 2nnjA1 GLU 122 H -0.08 0.50 -0.21 -0.55 8.60 8.27 2nnjA1 GLU 122 HA 0.02 0.05 0.51 -0.75 4.29 4.11 2nnjA1 GLU 122 HB2 -0.13 0.12 0.17 -0.04 2.09 2.21 2nnjA1 GLU 122 HB3 -0.13 -0.06 -0.01 -0.04 1.99 1.75 2nnjA1 GLU 122 HG2 0.08 -0.01 0.03 -0.04 2.34 2.40 2nnjA1 GLU 122 HG3 -0.00 0.03 0.04 -0.04 2.34 2.36 2nnjA1 ILE 123 H -0.11 0.62 0.01 -0.55 8.25 8.22 2nnjA1 ILE 123 HA 0.06 -0.02 0.40 -0.75 4.18 3.86 2nnjA1 ILE 123 HB 0.05 0.18 0.12 -0.04 1.89 2.20 2nnjA1 ILE 123 HG12 -0.15 0.14 0.15 -0.04 1.49 1.60 2nnjA1 ILE 123 HG13 0.00 0.02 0.05 -0.04 1.21 1.24 2nnjA1 ILE 123 HG23 0.22 -0.04 -0.20 -0.04 0.93 0.87 2nnjA1 ILE 123 HD13 -0.23 -0.01 -0.09 -0.04 0.88 0.51 2nnjA1 ARG 124 H -0.19 0.72 -0.12 -0.55 8.46 8.32 2nnjA1 ARG 124 HA 0.03 -0.01 0.43 -0.75 4.34 4.03 2nnjA1 ARG 124 HB2 -0.49 0.07 0.07 -0.04 1.90 1.51 2nnjA1 ARG 124 HB3 -0.63 0.06 0.06 -0.04 1.80 1.25 2nnjA1 ARG 124 HG2 -0.13 -0.06 -0.18 -0.04 1.67 1.25 2nnjA1 ARG 124 HG3 -0.00 -0.07 0.01 -0.04 1.67 1.56 2nnjA1 ARG 124 HD2 0.22 0.03 -0.03 -0.04 3.22 3.40 2nnjA1 ARG 124 HD3 -0.74 -0.01 -0.04 -0.04 3.22 2.39 2nnjA1 ARG 125 H -0.13 0.54 -0.10 -0.55 8.46 8.22 2nnjA1 ARG 125 HA -0.07 0.00 0.40 -0.75 4.34 3.93 2nnjA1 ARG 125 HB2 -0.10 0.13 0.19 -0.04 1.90 2.09 2nnjA1 ARG 125 HB3 0.03 0.06 0.19 -0.04 1.80 2.03 2nnjA1 ARG 125 HG2 0.00 -0.02 -0.12 -0.04 1.67 1.49 2nnjA1 ARG 125 HG3 -0.04 -0.04 0.06 -0.04 1.67 1.61 2nnjA1 ARG 125 HD2 -0.04 0.00 0.01 -0.04 3.22 3.14 2nnjA1 ARG 125 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.17 2nnjA1 PHE 126 H 0.26 0.50 -0.22 -0.55 8.34 8.33 2nnjA1 PHE 126 HA -0.03 0.02 0.46 -0.75 4.62 4.32 2nnjA1 PHE 126 HB2 0.11 -0.02 0.09 -0.04 3.15 3.28 2nnjA1 PHE 126 HB3 0.27 0.12 0.16 -0.04 3.06 3.57 2nnjA1 PHE 126 HD2 -0.04 0.04 -0.07 -0.04 7.28 7.17 2nnjA1 PHE 126 HE2 -0.34 0.04 -0.11 -0.04 7.38 6.93 2nnjA1 PHE 126 HZ -0.28 -0.08 -0.39 -0.04 7.32 6.53 2nnjA1 SER 127 H 0.31 0.61 -0.08 -0.55 8.46 8.75 2nnjA1 SER 127 HA 0.18 -0.04 0.36 -0.75 4.49 4.24 2nnjA1 SER 127 HB2 0.16 0.09 0.19 -0.04 3.95 4.35 2nnjA1 SER 127 HB3 0.25 -0.07 0.00 -0.04 3.93 4.07 2nnjA1 LEU 128 H 0.01 0.72 -0.14 -0.55 8.37 8.41 2nnjA1 LEU 128 HA -0.01 0.05 0.44 -0.75 4.35 4.08 2nnjA1 LEU 128 HB2 -0.04 0.11 0.14 -0.04 1.64 1.80 2nnjA1 LEU 128 HB3 -0.04 -0.09 -0.02 -0.04 1.64 1.46 2nnjA1 LEU 128 HG -0.02 0.15 0.03 -0.04 1.64 1.77 2nnjA1 LEU 128 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.78 2nnjA1 LEU 128 HD23 -0.00 -0.00 0.04 -0.04 0.89 0.88 2nnjA1 THR 129 H -0.11 0.45 -0.13 -0.55 8.28 7.94 2nnjA1 THR 129 HA -0.08 -0.01 0.44 -0.75 4.39 3.99 2nnjA1 THR 129 HB -0.10 -0.07 0.10 -0.04 4.32 4.20 2nnjA1 THR 129 HG23 -0.07 0.10 0.11 -0.04 1.22 1.32 2nnjA1 THR 130 H -0.36 0.52 -0.10 -0.55 8.28 7.79 2nnjA1 THR 130 HA -0.20 0.24 0.60 -0.75 4.39 4.28 2nnjA1 THR 130 HB -0.35 -0.01 0.09 -0.04 4.32 4.01 2nnjA1 THR 130 HG23 -1.23 0.10 0.03 -0.04 1.22 0.09 2nnjA1 LEU 131 H -0.05 0.35 -0.40 -0.55 8.37 7.73 2nnjA1 LEU 131 HA 0.02 0.09 0.66 -0.75 4.35 4.37 2nnjA1 LEU 131 HB2 0.01 0.16 0.16 -0.04 1.64 1.93 2nnjA1 LEU 131 HB3 -0.02 -0.18 0.18 -0.04 1.64 1.57 2nnjA1 LEU 131 HG 0.25 0.09 0.00 -0.04 1.64 1.94 2nnjA1 LEU 131 HD13 -0.02 -0.04 -0.04 -0.04 0.93 0.79 2nnjA1 LEU 131 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.79 2nnjA1 ARG 132 H -0.05 0.28 -0.56 -0.55 8.46 7.58 2nnjA1 ARG 132 HA -0.04 0.02 0.50 -0.75 4.34 4.07 2nnjA1 ARG 132 HB2 -0.02 0.09 0.06 -0.04 1.90 1.99 2nnjA1 ARG 132 HB3 -0.00 -0.16 0.07 -0.04 1.80 1.67 2nnjA1 ARG 132 HG2 -0.03 -0.06 0.05 -0.04 1.67 1.58 2nnjA1 ARG 132 HG3 -0.05 0.24 0.20 -0.04 1.67 2.02 2nnjA1 ARG 132 HD2 -0.04 -0.02 0.04 -0.04 3.22 3.16 2nnjA1 ARG 132 HD3 -0.03 0.06 0.08 -0.04 3.22 3.29 2nnjA1 ASN 133 H -0.04 0.14 0.14 -0.55 8.53 8.22 2nnjA1 ASN 133 HA -0.17 -0.00 0.38 -0.75 4.76 4.21 2nnjA1 ASN 133 HB2 -0.07 0.05 0.17 -0.04 2.88 2.98 2nnjA1 ASN 133 HB3 -0.00 0.05 0.10 -0.04 2.79 2.90 2nnjA1 ASN 133 HD21 -0.21 -0.04 0.02 -0.04 7.03 6.76 2nnjA1 ASN 133 HD22 0.04 0.09 -0.00 -0.04 7.74 7.82 2nnjA1 PHE 134 H 0.12 0.08 -0.30 -0.55 8.34 7.69 2nnjA1 PHE 134 HA -0.02 0.25 0.78 -0.75 4.62 4.87 2nnjA1 PHE 134 HB2 -0.03 -0.05 0.04 -0.04 3.15 3.08 2nnjA1 PHE 134 HB3 -0.03 0.10 0.17 -0.04 3.06 3.26 2nnjA1 PHE 134 HD2 -0.02 0.09 -0.06 -0.04 7.28 7.25 2nnjA1 PHE 134 HE2 -0.02 0.04 0.01 -0.04 7.38 7.38 2nnjA1 PHE 134 HZ -0.02 -0.02 0.01 -0.04 7.32 7.26 2nnjA1 GLY 135 H -0.01 0.64 -0.38 -0.55 8.43 8.13 2nnjA1 GLY 135 HA2 -0.01 0.05 0.52 -0.51 4.01 4.06 2nnjA1 GLY 135 HA3 -0.04 0.11 0.36 -0.51 4.01 3.93 2nnjA1 MET 136 H 0.01 0.11 -0.49 -0.55 8.47 7.56 2nnjA1 MET 136 HA -0.01 0.11 0.65 -0.75 4.52 4.51 2nnjA1 MET 136 HB2 0.03 -0.12 -0.08 -0.04 2.15 1.94 2nnjA1 MET 136 HB3 -0.01 0.07 -0.16 -0.04 2.03 1.89 2nnjA1 MET 136 HG2 -0.01 -0.03 -0.13 -0.04 2.63 2.41 2nnjA1 MET 136 HG3 0.00 0.10 -0.08 -0.04 2.56 2.53 2nnjA1 MET 136 HE3 0.04 0.03 0.17 -0.04 2.10 2.31 2nnjA1 GLY 137 H 0.04 0.17 -0.11 -0.55 8.43 7.97 2nnjA1 GLY 137 HA2 0.04 -0.00 0.29 -0.51 4.01 3.83 2nnjA1 GLY 137 HA3 0.04 0.45 0.93 -0.51 4.01 4.93 2nnjA1 LYS 138 H 0.05 0.18 0.16 -0.55 8.42 8.25 2nnjA1 LYS 138 HA 0.11 0.07 0.46 -0.75 4.32 4.20 2nnjA1 LYS 138 HB2 0.04 0.02 0.13 -0.04 1.87 2.01 2nnjA1 LYS 138 HB3 0.05 -0.03 0.04 -0.04 1.79 1.81 2nnjA1 LYS 138 HG2 0.02 -0.01 0.05 -0.04 1.46 1.48 2nnjA1 LYS 138 HG3 0.03 0.00 0.07 -0.04 1.46 1.52 2nnjA1 LYS 138 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 2nnjA1 LYS 138 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 2nnjA1 LYS 138 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2nnjA1 LYS 138 HE3 0.00 -0.02 0.02 -0.04 2.99 2.94 2nnjA1 ARG 139 H 0.05 0.16 -0.11 -0.55 8.46 8.01 2nnjA1 ARG 139 HA 0.04 0.01 0.71 -0.75 4.34 4.34 2nnjA1 ARG 139 HB2 0.01 -0.05 0.09 -0.04 1.90 1.91 2nnjA1 ARG 139 HB3 0.00 0.13 0.12 -0.04 1.80 2.01 2nnjA1 ARG 139 HG2 -0.04 0.16 -0.14 -0.04 1.67 1.61 2nnjA1 ARG 139 HG3 -0.01 -0.09 0.03 -0.04 1.67 1.56 2nnjA1 ARG 139 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 2nnjA1 ARG 139 HD3 -0.01 0.12 0.01 -0.04 3.22 3.31 2nnjA1 SER 140 H -0.10 0.04 0.18 -0.55 8.46 8.03 2nnjA1 SER 140 HA -0.48 0.36 0.55 -0.75 4.49 4.16 2nnjA1 SER 140 HB2 -0.86 -0.10 0.14 -0.04 3.95 3.09 2nnjA1 SER 140 HB3 -1.40 0.11 0.10 -0.04 3.93 2.69 2nnjA1 ILE 141 H -0.30 0.55 0.35 -0.55 8.25 8.30 2nnjA1 ILE 141 HA -0.10 0.18 0.51 -0.75 4.18 4.01 2nnjA1 ILE 141 HB -0.15 -0.09 0.13 -0.04 1.89 1.74 2nnjA1 ILE 141 HG12 -0.06 0.01 0.02 -0.04 1.49 1.41 2nnjA1 ILE 141 HG13 -0.11 0.12 0.03 -0.04 1.21 1.21 2nnjA1 ILE 141 HG23 -0.09 -0.01 -0.10 -0.04 0.93 0.69 2nnjA1 ILE 141 HD13 -0.06 0.01 -0.20 -0.04 0.88 0.59 2nnjA1 GLU 142 H -0.22 0.11 -0.00 -0.55 8.60 7.94 2nnjA1 GLU 142 HA -0.10 0.08 0.36 -0.75 4.29 3.87 2nnjA1 GLU 142 HB2 -0.12 0.02 0.11 -0.04 2.09 2.06 2nnjA1 GLU 142 HB3 -0.16 0.00 0.09 -0.04 1.99 1.88 2nnjA1 GLU 142 HG2 -0.05 0.07 -0.20 -0.04 2.34 2.12 2nnjA1 GLU 142 HG3 -0.05 0.02 0.00 -0.04 2.34 2.27 2nnjA1 ASP 143 H -0.13 0.13 -0.39 -0.55 8.40 7.46 2nnjA1 ASP 143 HA -0.04 0.05 0.39 -0.75 4.63 4.29 2nnjA1 ASP 143 HB2 -0.05 -0.06 0.09 -0.04 2.71 2.65 2nnjA1 ASP 143 HB3 -0.06 0.20 0.02 -0.04 2.70 2.83 2nnjA1 ARG 144 H -0.07 0.34 -0.34 -0.55 8.46 7.85 2nnjA1 ARG 144 HA -0.02 0.04 0.47 -0.75 4.34 4.08 2nnjA1 ARG 144 HB2 -0.05 0.14 0.14 -0.04 1.90 2.09 2nnjA1 ARG 144 HB3 -0.01 -0.05 0.01 -0.04 1.80 1.70 2nnjA1 ARG 144 HG2 -0.02 0.04 0.02 -0.04 1.67 1.67 2nnjA1 ARG 144 HG3 -0.05 0.04 0.05 -0.04 1.67 1.67 2nnjA1 ARG 144 HD2 -0.05 -0.13 0.05 -0.04 3.22 3.05 2nnjA1 ARG 144 HD3 -0.02 0.07 -0.17 -0.04 3.22 3.06 2nnjA1 VAL 145 H -0.06 0.45 -0.10 -0.55 8.24 7.98 2nnjA1 VAL 145 HA -0.03 0.04 0.42 -0.75 4.13 3.80 2nnjA1 VAL 145 HB -0.12 0.06 0.08 -0.04 2.12 2.10 2nnjA1 VAL 145 HG13 -0.41 -0.01 -0.16 -0.04 0.97 0.35 2nnjA1 VAL 145 HG23 -0.11 0.04 -0.04 -0.04 0.95 0.80 2nnjA1 GLN 146 H -0.04 0.53 -0.16 -0.55 8.47 8.25 2nnjA1 GLN 146 HA 0.01 0.05 0.42 -0.75 4.36 4.09 2nnjA1 GLN 146 HB2 -0.01 0.06 0.15 -0.04 2.15 2.31 2nnjA1 GLN 146 HB3 0.02 0.00 -0.00 -0.04 2.02 1.99 2nnjA1 GLN 146 HG2 0.01 0.09 0.03 -0.04 2.40 2.49 2nnjA1 GLN 146 HG3 -0.03 0.12 0.06 -0.04 2.39 2.50 2nnjA1 GLN 146 HE21 0.02 -0.08 -0.05 -0.04 6.97 6.83 2nnjA1 GLN 146 HE22 0.03 0.43 0.09 -0.04 7.69 8.20 2nnjA1 GLU 147 H 0.01 0.52 -0.16 -0.55 8.60 8.42 2nnjA1 GLU 147 HA 0.02 0.03 0.42 -0.75 4.29 4.00 2nnjA1 GLU 147 HB2 -0.01 0.06 0.15 -0.04 2.09 2.24 2nnjA1 GLU 147 HB3 0.01 0.12 0.14 -0.04 1.99 2.21 2nnjA1 GLU 147 HG2 0.01 -0.06 -0.13 -0.04 2.34 2.12 2nnjA1 GLU 147 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.30 2nnjA1 GLU 148 H 0.08 0.44 -0.31 -0.55 8.60 8.27 2nnjA1 GLU 148 HA 0.11 -0.01 0.42 -0.75 4.29 4.06 2nnjA1 GLU 148 HB2 0.13 0.12 0.09 -0.04 2.09 2.39 2nnjA1 GLU 148 HB3 0.33 0.10 0.07 -0.04 1.99 2.44 2nnjA1 GLU 148 HG2 0.26 0.10 -0.02 -0.04 2.34 2.64 2nnjA1 GLU 148 HG3 0.25 -0.07 -0.05 -0.04 2.34 2.42 2nnjA1 ALA 149 H 0.21 0.61 -0.13 -0.55 8.40 8.55 2nnjA1 ALA 149 HA 0.50 -0.02 0.37 -0.75 4.34 4.44 2nnjA1 ALA 149 HB3 0.16 0.04 0.04 -0.04 1.41 1.61 2nnjA1 HIS 150 H 0.22 0.42 -0.43 -0.55 8.41 8.07 2nnjA1 HIS 150 HA 0.06 0.05 0.43 -0.75 4.63 4.42 2nnjA1 HIS 150 HB2 0.04 0.05 0.10 -0.04 3.26 3.41 2nnjA1 HIS 150 HB3 0.03 0.17 0.18 -0.04 3.20 3.55 2nnjA1 HIS 150 HD2 0.02 0.02 -0.01 -0.04 6.97 6.95 2nnjA1 HIS 150 HE1 0.01 -0.03 -0.05 -0.04 7.75 7.64 2nnjA1 CYS 151 H 0.16 0.50 -0.02 -0.55 8.50 8.60 2nnjA1 CYS 151 HA 0.06 0.01 0.45 -0.75 4.58 4.34 2nnjA1 CYS 151 HB2 0.02 0.10 0.14 -0.04 2.97 3.20 2nnjA1 CYS 151 HB3 -0.14 -0.10 0.05 -0.04 2.97 2.75 2nnjA1 LEU 152 H 0.12 0.54 -0.34 -0.55 8.37 8.15 2nnjA1 LEU 152 HA 0.06 -0.02 0.43 -0.75 4.35 4.07 2nnjA1 LEU 152 HB2 -0.06 -0.02 0.07 -0.04 1.64 1.59 2nnjA1 LEU 152 HB3 0.04 0.19 0.16 -0.04 1.64 1.99 2nnjA1 LEU 152 HG -0.14 0.02 -0.24 -0.04 1.64 1.24 2nnjA1 LEU 152 HD13 -0.26 -0.03 -0.05 -0.04 0.93 0.55 2nnjA1 LEU 152 HD23 -0.41 -0.01 -0.03 -0.04 0.89 0.40 2nnjA1 VAL 153 H 0.04 0.55 -0.06 -0.55 8.24 8.23 2nnjA1 VAL 153 HA 0.15 0.01 0.38 -0.75 4.13 3.91 2nnjA1 VAL 153 HB 0.13 -0.01 0.04 -0.04 2.12 2.24 2nnjA1 VAL 153 HG13 0.13 0.07 -0.04 -0.04 0.97 1.09 2nnjA1 VAL 153 HG23 -0.11 0.02 0.05 -0.04 0.95 0.87 2nnjA1 GLU 154 H -0.03 0.35 -0.47 -0.55 8.60 7.90 2nnjA1 GLU 154 HA 0.01 0.07 0.50 -0.75 4.29 4.11 2nnjA1 GLU 154 HB2 -0.00 0.12 0.14 -0.04 2.09 2.30 2nnjA1 GLU 154 HB3 0.01 -0.08 0.03 -0.04 1.99 1.91 2nnjA1 GLU 154 HG2 -0.35 0.26 0.04 -0.04 2.34 2.25 2nnjA1 GLU 154 HG3 -0.08 -0.07 -0.00 -0.04 2.34 2.14 2nnjA1 GLU 155 H 0.05 0.45 -0.11 -0.55 8.60 8.44 2nnjA1 GLU 155 HA 0.04 0.02 0.53 -0.75 4.29 4.13 2nnjA1 GLU 155 HB2 -0.03 0.17 0.23 -0.04 2.09 2.42 2nnjA1 GLU 155 HB3 -0.10 -0.05 -0.03 -0.04 1.99 1.76 2nnjA1 GLU 155 HG2 0.32 0.04 0.06 -0.04 2.34 2.72 2nnjA1 GLU 155 HG3 -0.13 -0.05 0.03 -0.04 2.34 2.15 2nnjA1 LEU 156 H -0.11 0.51 -0.14 -0.55 8.37 8.07 2nnjA1 LEU 156 HA -0.34 -0.01 0.41 -0.75 4.35 3.66 2nnjA1 LEU 156 HB2 -0.38 0.17 0.09 -0.04 1.64 1.49 2nnjA1 LEU 156 HB3 -1.20 -0.03 0.01 -0.04 1.64 0.38 2nnjA1 LEU 156 HG -0.40 0.18 0.00 -0.04 1.64 1.38 2nnjA1 LEU 156 HD13 -0.64 -0.01 -0.10 -0.04 0.93 0.14 2nnjA1 LEU 156 HD23 -1.16 -0.03 -0.06 -0.04 0.89 -0.40 2nnjA1 ARG 157 H 0.11 0.35 -0.37 -0.55 8.46 8.00 2nnjA1 ARG 157 HA 0.28 0.08 0.50 -0.75 4.34 4.44 2nnjA1 ARG 157 HB2 0.10 0.13 0.17 -0.04 1.90 2.26 2nnjA1 ARG 157 HB3 0.09 -0.07 0.05 -0.04 1.80 1.84 2nnjA1 ARG 157 HG2 0.19 -0.02 0.07 -0.04 1.67 1.88 2nnjA1 ARG 157 HG3 0.39 0.20 0.08 -0.04 1.67 2.29 2nnjA1 ARG 157 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 2nnjA1 ARG 157 HD3 0.00 -0.05 0.02 -0.04 3.22 3.15 2nnjA1 LYS 158 H 0.03 0.33 -0.42 -0.55 8.42 7.80 2nnjA1 LYS 158 HA 0.04 0.05 0.47 -0.75 4.32 4.12 2nnjA1 LYS 158 HB2 0.02 0.23 0.15 -0.04 1.87 2.22 2nnjA1 LYS 158 HB3 0.03 -0.09 0.13 -0.04 1.79 1.82 2nnjA1 LYS 158 HG2 0.04 -0.06 0.05 -0.04 1.46 1.45 2nnjA1 LYS 158 HG3 0.04 0.32 0.16 -0.04 1.46 1.94 2nnjA1 LYS 158 HD2 0.06 -0.03 0.06 -0.04 1.69 1.74 2nnjA1 LYS 158 HD3 0.04 -0.06 0.03 -0.04 1.68 1.66 2nnjA1 LYS 158 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.97 2nnjA1 LYS 158 HE3 0.05 0.08 -0.06 -0.04 2.99 3.02 2nnjA1 THR 159 H -0.00 0.39 -0.52 -0.55 8.28 7.60 2nnjA1 THR 159 HA 0.01 0.06 0.51 -0.75 4.39 4.22 2nnjA1 THR 159 HB 0.04 0.03 0.10 -0.04 4.32 4.45 2nnjA1 THR 159 HG23 -0.05 -0.01 0.04 -0.04 1.22 1.16 2nnjA1 LYS 160 H 0.05 0.37 -0.41 -0.55 8.42 7.88 2nnjA1 LYS 160 HA 0.07 0.11 0.33 -0.75 4.32 4.08 2nnjA1 LYS 160 HB2 0.03 0.10 -0.08 -0.04 1.87 1.88 2nnjA1 LYS 160 HB3 0.04 -0.05 0.18 -0.04 1.79 1.91 2nnjA1 LYS 160 HG2 0.04 -0.01 0.02 -0.04 1.46 1.47 2nnjA1 LYS 160 HG3 0.03 0.16 -0.27 -0.04 1.46 1.34 2nnjA1 LYS 160 HD2 0.02 0.00 -0.06 -0.04 1.69 1.61 2nnjA1 LYS 160 HD3 0.02 -0.06 0.00 -0.04 1.68 1.60 2nnjA1 LYS 160 HE2 0.02 -0.04 0.01 -0.04 2.99 2.95 2nnjA1 LYS 160 HE3 0.02 0.13 0.02 -0.04 2.99 3.12 2nnjA1 ALA 161 H 0.09 0.14 -0.17 -0.55 8.40 7.91 2nnjA1 ALA 161 HA 0.10 0.07 0.18 -0.75 4.34 3.93 2nnjA1 ALA 161 HB3 0.08 0.03 -0.00 -0.04 1.41 1.48 2nnjA1 SER 162 H 0.04 0.40 -0.48 -0.55 8.46 7.88 2nnjA1 SER 162 HA 0.02 0.09 0.65 -0.75 4.49 4.49 2nnjA1 SER 162 HB2 0.01 -0.07 0.09 -0.04 3.95 3.94 2nnjA1 SER 162 HB3 0.02 0.02 0.04 -0.04 3.93 3.97 2nnjA1 PRO 163 HA -0.01 0.14 0.31 -0.51 4.44 4.37 2nnjA1 PRO 163 HB2 -0.01 -0.04 -0.05 -0.04 2.28 2.13 2nnjA1 PRO 163 HB3 -0.01 0.00 0.01 -0.04 2.02 1.98 2nnjA1 PRO 163 HG2 -0.00 0.00 0.09 -0.04 2.03 2.08 2nnjA1 PRO 163 HG3 -0.00 0.01 0.06 -0.04 2.03 2.05 2nnjA1 PRO 163 HD2 0.00 0.07 0.21 -0.04 3.68 3.93 2nnjA1 PRO 163 HD3 -0.00 0.15 0.15 -0.04 3.65 3.91 2nnjA1 CYS 164 H -0.01 0.40 0.38 -0.55 8.50 8.72 2nnjA1 CYS 164 HA -0.01 0.09 0.65 -0.75 4.58 4.55 2nnjA1 CYS 164 HB2 0.01 -0.08 0.08 -0.04 2.97 2.94 2nnjA1 CYS 164 HB3 0.03 0.18 -0.19 -0.04 2.97 2.95 2nnjA1 ASP 165 H -0.03 0.18 0.16 -0.55 8.40 8.17 2nnjA1 ASP 165 HA -0.17 0.37 0.89 -0.75 4.63 4.97 2nnjA1 ASP 165 HB2 -0.07 0.04 0.12 -0.04 2.71 2.75 2nnjA1 ASP 165 HB3 -0.05 -0.05 0.25 -0.04 2.70 2.80 2nnjA1 PRO 166 HA -0.00 0.06 0.49 -0.51 4.44 4.48 2nnjA1 PRO 166 HB2 0.08 0.00 0.00 -0.04 2.28 2.32 2nnjA1 PRO 166 HB3 0.28 0.08 -0.00 -0.04 2.02 2.34 2nnjA1 PRO 166 HG2 -0.25 0.03 -0.06 -0.04 2.03 1.71 2nnjA1 PRO 166 HG3 -0.06 0.09 -0.05 -0.04 2.03 1.98 2nnjA1 PRO 166 HD2 -0.49 0.24 0.30 -0.04 3.68 3.70 2nnjA1 PRO 166 HD3 -0.15 0.29 0.18 -0.04 3.65 3.92 2nnjA1 THR 167 H -0.11 0.12 -0.43 -0.55 8.28 7.31 2nnjA1 THR 167 HA -0.06 0.11 0.24 -0.75 4.39 3.92 2nnjA1 THR 167 HB -0.01 -0.06 0.05 -0.04 4.32 4.25 2nnjA1 THR 167 HG23 -0.00 0.02 -0.16 -0.04 1.22 1.03 2nnjA1 PHE 168 H 0.11 0.18 -0.15 -0.55 8.34 7.92 2nnjA1 PHE 168 HA -0.08 0.09 0.39 -0.75 4.62 4.27 2nnjA1 PHE 168 HB2 -0.07 0.01 0.07 -0.04 3.15 3.13 2nnjA1 PHE 168 HB3 -0.08 0.02 0.08 -0.04 3.06 3.04 2nnjA1 PHE 168 HD2 -0.08 0.01 -0.08 -0.04 7.28 7.08 2nnjA1 PHE 168 HE2 -0.06 0.01 -0.05 -0.04 7.38 7.24 2nnjA1 PHE 168 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 2nnjA1 ILE 169 H -0.01 0.17 -0.11 -0.55 8.25 7.76 2nnjA1 ILE 169 HA -0.41 0.03 0.43 -0.75 4.18 3.49 2nnjA1 ILE 169 HB -0.16 0.07 0.07 -0.04 1.89 1.83 2nnjA1 ILE 169 HG12 -0.09 -0.00 -0.01 -0.04 1.49 1.35 2nnjA1 ILE 169 HG13 0.07 -0.09 0.02 -0.04 1.21 1.17 2nnjA1 ILE 169 HG23 -0.29 0.01 -0.10 -0.04 0.93 0.50 2nnjA1 ILE 169 HD13 -0.08 0.03 -0.08 -0.04 0.88 0.71 2nnjA1 LEU 170 H -0.15 0.62 -0.22 -0.55 8.37 8.08 2nnjA1 LEU 170 HA -0.23 0.03 0.43 -0.75 4.35 3.82 2nnjA1 LEU 170 HB2 -0.08 0.31 0.02 -0.04 1.64 1.84 2nnjA1 LEU 170 HB3 -0.08 0.02 -0.08 -0.04 1.64 1.47 2nnjA1 LEU 170 HG -0.06 -0.04 -0.08 -0.04 1.64 1.42 2nnjA1 LEU 170 HD13 -0.11 -0.01 -0.10 -0.04 0.93 0.67 2nnjA1 LEU 170 HD23 0.06 -0.01 -0.20 -0.04 0.89 0.70 2nnjA1 GLY 171 H -0.24 0.30 -0.45 -0.55 8.43 7.49 2nnjA1 GLY 171 HA2 -0.13 0.08 0.70 -0.51 4.01 4.15 2nnjA1 GLY 171 HA3 -0.17 0.05 0.29 -0.51 4.01 3.67 2nnjA1 CYS 172 H -0.38 0.35 -0.14 -0.55 8.50 7.79 2nnjA1 CYS 172 HA 0.03 0.01 0.40 -0.75 4.58 4.27 2nnjA1 CYS 172 HB2 -0.57 0.20 0.17 -0.04 2.97 2.73 2nnjA1 CYS 172 HB3 -0.24 -0.07 -0.02 -0.04 2.97 2.60 2nnjA1 ALA 173 H -0.20 0.29 -0.25 -0.55 8.40 7.70 2nnjA1 ALA 173 HA 0.12 0.02 0.38 -0.75 4.34 4.11 2nnjA1 ALA 173 HB3 -0.52 0.04 0.02 -0.04 1.41 0.91 2nnjA1 PRO 174 HA 0.20 0.02 0.43 -0.51 4.44 4.57 2nnjA1 PRO 174 HB2 0.01 0.10 0.11 -0.04 2.28 2.46 2nnjA1 PRO 174 HB3 0.08 0.05 0.14 -0.04 2.02 2.25 2nnjA1 PRO 174 HG2 -0.00 0.07 -0.02 -0.04 2.03 2.03 2nnjA1 PRO 174 HG3 0.13 -0.01 -0.03 -0.04 2.03 2.08 2nnjA1 PRO 174 HD2 -0.08 0.19 -0.12 -0.04 3.68 3.62 2nnjA1 PRO 174 HD3 -0.24 0.10 0.05 -0.04 3.65 3.52 2nnjA1 CYS 175 H 0.08 0.40 -0.40 -0.55 8.50 8.03 2nnjA1 CYS 175 HA 0.11 0.02 0.43 -0.75 4.58 4.39 2nnjA1 CYS 175 HB2 0.06 0.09 0.10 -0.04 2.97 3.17 2nnjA1 CYS 175 HB3 0.24 0.13 0.11 -0.04 2.97 3.41 2nnjA1 ASN 176 H 0.29 0.57 -0.13 -0.55 8.53 8.70 2nnjA1 ASN 176 HA 0.37 -0.05 0.45 -0.75 4.76 4.78 2nnjA1 ASN 176 HB2 0.25 0.34 0.20 -0.04 2.88 3.63 2nnjA1 ASN 176 HB3 0.13 0.01 -0.01 -0.04 2.79 2.88 2nnjA1 ASN 176 HD21 -0.42 0.49 0.05 -0.04 7.03 7.11 2nnjA1 ASN 176 HD22 -0.22 -0.00 -0.02 -0.04 7.74 7.45 2nnjA1 VAL 177 H 0.15 0.44 -0.32 -0.55 8.24 7.96 2nnjA1 VAL 177 HA 0.07 0.03 0.35 -0.75 4.13 3.82 2nnjA1 VAL 177 HB 0.08 0.22 0.15 -0.04 2.12 2.53 2nnjA1 VAL 177 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.71 2nnjA1 VAL 177 HG23 0.23 0.06 -0.03 -0.04 0.95 1.17 2nnjA1 ILE 178 H -0.06 0.52 -0.16 -0.55 8.25 8.00 2nnjA1 ILE 178 HA -0.28 0.01 0.33 -0.75 4.18 3.49 2nnjA1 ILE 178 HB -0.61 0.15 0.09 -0.04 1.89 1.48 2nnjA1 ILE 178 HG12 -0.17 0.24 0.03 -0.04 1.49 1.55 2nnjA1 ILE 178 HG13 -0.34 -0.02 -0.13 -0.04 1.21 0.69 2nnjA1 ILE 178 HG23 -1.27 -0.04 -0.20 -0.04 0.93 -0.62 2nnjA1 ILE 178 HD13 -0.24 -0.03 -0.08 -0.04 0.88 0.49 2nnjA1 CYS 179 H 0.10 0.46 -0.31 -0.55 8.50 8.20 2nnjA1 CYS 179 HA 0.18 -0.03 0.36 -0.75 4.58 4.35 2nnjA1 CYS 179 HB2 0.41 0.12 0.18 -0.04 2.97 3.63 2nnjA1 CYS 179 HB3 0.65 0.02 -0.02 -0.04 2.97 3.58 2nnjA1 SER 180 H 0.07 0.58 -0.27 -0.55 8.46 8.29 2nnjA1 SER 180 HA 0.07 0.03 -0.14 -0.75 4.49 3.70 2nnjA1 SER 180 HB2 0.02 0.05 -0.01 -0.04 3.95 3.97 2nnjA1 SER 180 HB3 0.04 -0.04 -0.02 -0.04 3.93 3.87 2nnjA1 VAL 181 H -0.08 0.34 -0.43 -0.55 8.24 7.53 2nnjA1 VAL 181 HA -0.02 0.15 0.63 -0.75 4.13 4.14 2nnjA1 VAL 181 HB -0.17 0.07 0.15 -0.04 2.12 2.12 2nnjA1 VAL 181 HG13 -0.08 -0.02 -0.06 -0.04 0.97 0.77 2nnjA1 VAL 181 HG23 -0.07 0.03 -0.03 -0.04 0.95 0.84 2nnjA1 VAL 182 H -0.21 0.43 -0.09 -0.55 8.24 7.82 2nnjA1 VAL 182 HA 0.04 -0.03 1.10 -0.75 4.13 4.48 2nnjA1 VAL 182 HB -0.29 -0.08 0.06 -0.04 2.12 1.76 2nnjA1 VAL 182 HG13 -0.41 0.02 -0.05 -0.04 0.97 0.48 2nnjA1 VAL 182 HG23 -1.08 0.12 -0.01 -0.04 0.95 -0.07 2nnjA1 PHE 183 H -0.02 0.69 0.08 -0.55 8.34 8.53 2nnjA1 PHE 183 HA 0.22 0.12 0.90 -0.75 4.62 5.10 2nnjA1 PHE 183 HB2 0.12 0.25 0.07 -0.04 3.15 3.56 2nnjA1 PHE 183 HB3 0.14 -0.06 0.18 -0.04 3.06 3.28 2nnjA1 PHE 183 HD2 0.30 0.05 -0.06 -0.04 7.28 7.53 2nnjA1 PHE 183 HE2 0.39 -0.01 -0.04 -0.04 7.38 7.67 2nnjA1 PHE 183 HZ 0.35 -0.01 -0.06 -0.04 7.32 7.55 2nnjA1 GLN 184 H 0.15 0.08 -0.43 -0.55 8.47 7.72 2nnjA1 GLN 184 HA 0.08 0.26 0.34 -0.75 4.36 4.29 2nnjA1 GLN 184 HB2 0.08 0.07 -0.09 -0.04 2.15 2.17 2nnjA1 GLN 184 HB3 0.17 -0.13 -0.50 -0.04 2.02 1.52 2nnjA1 GLN 184 HG2 0.02 0.04 -0.18 -0.04 2.40 2.23 2nnjA1 GLN 184 HG3 0.01 -0.05 -0.04 -0.04 2.39 2.27 2nnjA1 GLN 184 HE21 -0.21 -0.02 -0.03 -0.04 6.97 6.67 2nnjA1 GLN 184 HE22 -0.06 -0.06 -0.05 -0.04 7.69 7.47 2nnjA1 LYS 185 H 0.07 0.52 -0.06 -0.55 8.42 8.39 2nnjA1 LYS 185 HA -0.01 0.14 0.93 -0.75 4.32 4.62 2nnjA1 LYS 185 HB2 -0.07 -0.00 0.06 -0.04 1.87 1.82 2nnjA1 LYS 185 HB3 -0.04 -0.03 0.03 -0.04 1.79 1.71 2nnjA1 LYS 185 HG2 -0.07 0.05 0.08 -0.04 1.46 1.48 2nnjA1 LYS 185 HG3 -0.20 -0.00 -0.15 -0.04 1.46 1.06 2nnjA1 LYS 185 HD2 -0.12 0.04 -0.04 -0.04 1.69 1.53 2nnjA1 LYS 185 HD3 -0.08 -0.03 -0.00 -0.04 1.68 1.54 2nnjA1 LYS 185 HE2 -0.09 -0.05 -0.01 -0.04 2.99 2.79 2nnjA1 LYS 185 HE3 -0.12 0.01 -0.01 -0.04 2.99 2.83 2nnjA1 ARG 186 H -0.04 0.09 0.11 -0.55 8.46 8.07 2nnjA1 ARG 186 HA 0.04 0.08 0.41 -0.75 4.34 4.11 2nnjA1 ARG 186 HB2 -0.04 0.01 0.09 -0.04 1.90 1.91 2nnjA1 ARG 186 HB3 -0.01 0.03 0.06 -0.04 1.80 1.85 2nnjA1 ARG 186 HG2 -0.06 -0.05 0.03 -0.04 1.67 1.55 2nnjA1 ARG 186 HG3 -0.11 0.02 -0.34 -0.04 1.67 1.20 2nnjA1 ARG 186 HD2 -0.04 0.01 -0.06 -0.04 3.22 3.09 2nnjA1 ARG 186 HD3 -0.07 -0.03 -0.08 -0.04 3.22 3.00 2nnjA1 PHE 187 H 0.10 0.11 0.12 -0.55 8.34 8.12 2nnjA1 PHE 187 HA -0.04 0.16 0.74 -0.75 4.62 4.73 2nnjA1 PHE 187 HB2 -0.49 0.01 0.01 -0.04 3.15 2.64 2nnjA1 PHE 187 HB3 -0.09 0.02 0.08 -0.04 3.06 3.03 2nnjA1 PHE 187 HD2 0.20 -0.06 0.00 -0.04 7.28 7.38 2nnjA1 PHE 187 HE2 0.38 -0.01 -0.06 -0.04 7.38 7.65 2nnjA1 PHE 187 HZ 0.25 0.02 -0.07 -0.04 7.32 7.48 2nnjA1 ASP 188 H 0.08 0.07 0.16 -0.55 8.40 8.17 2nnjA1 ASP 188 HA -0.20 0.18 0.58 -0.75 4.63 4.44 2nnjA1 ASP 188 HB2 -0.01 0.11 0.10 -0.04 2.71 2.87 2nnjA1 ASP 188 HB3 0.05 -0.11 0.12 -0.04 2.70 2.71 2nnjA1 TYR 189 H -0.17 0.21 0.13 -0.55 8.29 7.91 2nnjA1 TYR 189 HA -0.09 0.13 0.36 -0.75 4.56 4.21 2nnjA1 TYR 189 HB2 0.04 -0.00 0.07 -0.04 3.06 3.13 2nnjA1 TYR 189 HB3 0.12 0.04 0.03 -0.04 2.98 3.13 2nnjA1 TYR 189 HD2 -0.12 0.00 -0.04 -0.04 7.15 6.95 2nnjA1 TYR 189 HE2 -0.06 0.12 -0.21 -0.04 6.85 6.65 2nnjA1 LYS 190 H 0.14 0.00 -0.32 -0.55 8.42 7.69 2nnjA1 LYS 190 HA 0.18 0.22 0.61 -0.75 4.32 4.57 2nnjA1 LYS 190 HB2 0.09 -0.03 -0.03 -0.04 1.87 1.86 2nnjA1 LYS 190 HB3 0.09 0.02 0.06 -0.04 1.79 1.92 2nnjA1 LYS 190 HG2 0.13 -0.07 -0.06 -0.04 1.46 1.42 2nnjA1 LYS 190 HG3 0.08 0.04 -0.02 -0.04 1.46 1.52 2nnjA1 LYS 190 HD2 0.08 0.01 -0.01 -0.04 1.69 1.72 2nnjA1 LYS 190 HD3 0.15 0.06 -0.14 -0.04 1.68 1.70 2nnjA1 LYS 190 HE2 0.13 -0.02 -0.07 -0.04 2.99 2.99 2nnjA1 LYS 190 HE3 0.07 0.02 -0.03 -0.04 2.99 3.01 2nnjA1 ASP 191 H 0.16 0.25 -0.37 -0.55 8.40 7.89 2nnjA1 ASP 191 HA 0.13 0.03 0.42 -0.75 4.63 4.45 2nnjA1 ASP 191 HB2 0.20 -0.03 0.19 -0.04 2.71 3.02 2nnjA1 ASP 191 HB3 0.25 0.02 0.14 -0.04 2.70 3.07 2nnjA1 GLN 192 H 0.08 0.18 0.25 -0.55 8.47 8.43 2nnjA1 GLN 192 HA 0.04 0.14 0.43 -0.75 4.36 4.21 2nnjA1 GLN 192 HB2 0.03 0.10 0.17 -0.04 2.15 2.41 2nnjA1 GLN 192 HB3 0.03 -0.03 0.13 -0.04 2.02 2.11 2nnjA1 GLN 192 HG2 0.00 0.04 0.01 -0.04 2.40 2.41 2nnjA1 GLN 192 HG3 -0.02 -0.04 -0.12 -0.04 2.39 2.18 2nnjA1 GLN 192 HE21 -0.00 0.03 0.01 -0.04 6.97 6.96 2nnjA1 GLN 192 HE22 0.00 0.01 0.02 -0.04 7.69 7.69 2nnjA1 ASN 193 H 0.05 0.10 -0.11 -0.55 8.53 8.02 2nnjA1 ASN 193 HA -0.14 0.09 0.40 -0.75 4.76 4.36 2nnjA1 ASN 193 HB2 0.10 -0.03 0.03 -0.04 2.88 2.94 2nnjA1 ASN 193 HB3 -0.09 0.08 -0.01 -0.04 2.79 2.72 2nnjA1 ASN 193 HD21 0.11 0.05 0.01 -0.04 7.03 7.16 2nnjA1 ASN 193 HD22 0.16 -0.01 0.03 -0.04 7.74 7.88 2nnjA1 PHE 194 H -0.01 0.12 -0.47 -0.55 8.34 7.43 2nnjA1 PHE 194 HA -0.63 0.08 0.46 -0.75 4.62 3.77 2nnjA1 PHE 194 HB2 -0.50 -0.09 0.03 -0.04 3.15 2.55 2nnjA1 PHE 194 HB3 -0.07 0.24 0.06 -0.04 3.06 3.25 2nnjA1 PHE 194 HD2 -0.05 0.06 -0.08 -0.04 7.28 7.17 2nnjA1 PHE 194 HE2 0.13 -0.01 -0.11 -0.04 7.38 7.36 2nnjA1 PHE 194 HZ 0.09 0.13 0.07 -0.04 7.32 7.57 2nnjA1 LEU 195 H 0.04 0.46 -0.10 -0.55 8.37 8.23 2nnjA1 LEU 195 HA -0.16 0.06 0.39 -0.75 4.35 3.88 2nnjA1 LEU 195 HB2 0.06 0.09 0.13 -0.04 1.64 1.88 2nnjA1 LEU 195 HB3 -0.01 -0.02 -0.00 -0.04 1.64 1.57 2nnjA1 LEU 195 HG 0.11 -0.05 0.00 -0.04 1.64 1.67 2nnjA1 LEU 195 HD13 0.31 0.01 -0.02 -0.04 0.93 1.19 2nnjA1 LEU 195 HD23 0.06 0.00 -0.04 -0.04 0.89 0.87 2nnjA1 THR 196 H -0.12 0.65 -0.02 -0.55 8.28 8.24 2nnjA1 THR 196 HA -0.11 0.04 0.45 -0.75 4.39 4.02 2nnjA1 THR 196 HB -0.12 -0.02 0.02 -0.04 4.32 4.16 2nnjA1 THR 196 HG23 -0.07 0.03 0.03 -0.04 1.22 1.18 2nnjA1 LEU 197 H -0.29 0.36 -0.36 -0.55 8.37 7.53 2nnjA1 LEU 197 HA -0.34 0.01 0.41 -0.75 4.35 3.67 2nnjA1 LEU 197 HB2 -0.50 0.12 0.18 -0.04 1.64 1.40 2nnjA1 LEU 197 HB3 -0.37 0.11 0.18 -0.04 1.64 1.52 2nnjA1 LEU 197 HG -0.27 -0.01 -0.01 -0.04 1.64 1.31 2nnjA1 LEU 197 HD13 -0.07 -0.01 -0.22 -0.04 0.93 0.58 2nnjA1 LEU 197 HD23 -0.35 -0.02 0.05 -0.04 0.89 0.53 2nnjA1 MET 198 H -0.33 0.50 -0.27 -0.55 8.47 7.82 2nnjA1 MET 198 HA -0.02 0.03 0.46 -0.75 4.52 4.23 2nnjA1 MET 198 HB2 -0.69 0.24 0.13 -0.04 2.15 1.79 2nnjA1 MET 198 HB3 -0.25 0.06 0.03 -0.04 2.03 1.82 2nnjA1 MET 198 HG2 -0.14 -0.05 -0.04 -0.04 2.63 2.35 2nnjA1 MET 198 HG3 -0.22 -0.03 -0.00 -0.04 2.56 2.27 2nnjA1 MET 198 HE3 -0.43 -0.01 -0.15 -0.04 2.10 1.47 2nnjA1 LYS 199 H -0.12 0.49 -0.12 -0.55 8.42 8.12 2nnjA1 LYS 199 HA -0.01 0.03 0.46 -0.75 4.32 4.05 2nnjA1 LYS 199 HB2 -0.07 0.16 0.20 -0.04 1.87 2.12 2nnjA1 LYS 199 HB3 -0.06 -0.01 -0.02 -0.04 1.79 1.66 2nnjA1 LYS 199 HG2 0.00 0.02 0.02 -0.04 1.46 1.46 2nnjA1 LYS 199 HG3 -0.03 -0.01 0.00 -0.04 1.46 1.37 2nnjA1 LYS 199 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 2nnjA1 LYS 199 HD3 0.00 -0.07 0.13 -0.04 1.68 1.70 2nnjA1 LYS 199 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 2nnjA1 LYS 199 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2nnjA1 ARG 200 H -0.15 0.55 -0.22 -0.55 8.46 8.09 2nnjA1 ARG 200 HA -0.10 0.01 0.45 -0.75 4.34 3.95 2nnjA1 ARG 200 HB2 -0.35 0.16 0.16 -0.04 1.90 1.83 2nnjA1 ARG 200 HB3 -0.29 -0.04 0.02 -0.04 1.80 1.44 2nnjA1 ARG 200 HG2 -0.13 -0.07 0.04 -0.04 1.67 1.47 2nnjA1 ARG 200 HG3 -0.18 0.23 0.07 -0.04 1.67 1.75 2nnjA1 ARG 200 HD2 -0.19 -0.04 0.10 -0.04 3.22 3.05 2nnjA1 ARG 200 HD3 -0.13 -0.03 -0.00 -0.04 3.22 3.01 2nnjA1 PHE 201 H -0.06 0.42 -0.18 -0.55 8.34 7.97 2nnjA1 PHE 201 HA 0.00 0.03 0.43 -0.75 4.62 4.33 2nnjA1 PHE 201 HB2 -0.06 0.12 0.15 -0.04 3.15 3.32 2nnjA1 PHE 201 HB3 0.01 -0.03 -0.02 -0.04 3.06 2.99 2nnjA1 PHE 201 HD2 -0.07 0.03 -0.01 -0.04 7.28 7.18 2nnjA1 PHE 201 HE2 -0.36 -0.01 -0.02 -0.04 7.38 6.94 2nnjA1 PHE 201 HZ -0.15 -0.03 0.01 -0.04 7.32 7.11 2nnjA1 ASN 202 H 0.09 0.38 -0.38 -0.55 8.53 8.08 2nnjA1 ASN 202 HA 0.16 0.04 0.47 -0.75 4.76 4.67 2nnjA1 ASN 202 HB2 0.05 0.24 0.17 -0.04 2.88 3.31 2nnjA1 ASN 202 HB3 0.06 0.06 0.09 -0.04 2.79 2.96 2nnjA1 ASN 202 HD21 0.04 -0.02 -0.05 -0.04 7.03 6.96 2nnjA1 ASN 202 HD22 0.03 0.04 -0.05 -0.04 7.74 7.72 2nnjA1 GLU 203 H 0.04 0.62 -0.04 -0.55 8.60 8.68 2nnjA1 GLU 203 HA 0.04 0.01 0.41 -0.75 4.29 3.99 2nnjA1 GLU 203 HB2 -0.01 0.11 0.19 -0.04 2.09 2.33 2nnjA1 GLU 203 HB3 -0.01 -0.07 -0.01 -0.04 1.99 1.87 2nnjA1 GLU 203 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.28 2nnjA1 GLU 203 HG3 -0.01 0.31 0.09 -0.04 2.34 2.69 2nnjA1 ASN 204 H 0.05 0.56 -0.15 -0.55 8.53 8.45 2nnjA1 ASN 204 HA 0.01 -0.01 0.45 -0.75 4.76 4.46 2nnjA1 ASN 204 HB2 0.09 0.13 0.14 -0.04 2.88 3.20 2nnjA1 ASN 204 HB3 0.09 -0.01 -0.03 -0.04 2.79 2.80 2nnjA1 ASN 204 HD21 -0.03 0.15 0.10 -0.04 7.03 7.21 2nnjA1 ASN 204 HD22 0.03 -0.01 0.00 -0.04 7.74 7.72 2nnjA1 PHE 205 H 0.24 0.39 -0.37 -0.55 8.34 8.05 2nnjA1 PHE 205 HA 0.05 0.03 0.45 -0.75 4.62 4.39 2nnjA1 PHE 205 HB2 0.06 0.01 0.13 -0.04 3.15 3.31 2nnjA1 PHE 205 HB3 0.05 0.09 0.23 -0.04 3.06 3.38 2nnjA1 PHE 205 HD2 0.03 0.01 -0.05 -0.04 7.28 7.23 2nnjA1 PHE 205 HE2 0.02 0.00 -0.09 -0.04 7.38 7.28 2nnjA1 PHE 205 HZ 0.02 0.07 -0.09 -0.04 7.32 7.28 2nnjA1 ARG 206 H 0.11 0.56 -0.08 -0.55 8.46 8.50 2nnjA1 ARG 206 HA -0.27 0.05 0.36 -0.75 4.34 3.72 2nnjA1 ARG 206 HB2 0.02 0.11 0.16 -0.04 1.90 2.15 2nnjA1 ARG 206 HB3 -0.01 -0.06 0.00 -0.04 1.80 1.69 2nnjA1 ARG 206 HG2 0.12 -0.02 0.02 -0.04 1.67 1.75 2nnjA1 ARG 206 HG3 0.20 0.18 0.09 -0.04 1.67 2.10 2nnjA1 ARG 206 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.17 2nnjA1 ARG 206 HD3 0.08 -0.03 -0.02 -0.04 3.22 3.21 2nnjA1 ILE 207 H -0.05 0.44 -0.19 -0.55 8.25 7.90 2nnjA1 ILE 207 HA -0.07 -0.00 0.47 -0.75 4.18 3.83 2nnjA1 ILE 207 HB -0.04 0.09 0.15 -0.04 1.89 2.06 2nnjA1 ILE 207 HG12 -0.05 -0.08 0.04 -0.04 1.49 1.35 2nnjA1 ILE 207 HG13 -0.03 0.06 0.06 -0.04 1.21 1.25 2nnjA1 ILE 207 HG23 -0.06 -0.02 -0.14 -0.04 0.93 0.67 2nnjA1 ILE 207 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 2nnjA1 LEU 208 H -0.09 0.55 -0.14 -0.55 8.37 8.14 2nnjA1 LEU 208 HA -0.06 -0.03 0.47 -0.75 4.35 3.97 2nnjA1 LEU 208 HB2 -0.06 0.12 0.12 -0.04 1.64 1.78 2nnjA1 LEU 208 HB3 -0.03 -0.06 0.12 -0.04 1.64 1.62 2nnjA1 LEU 208 HG -0.01 0.16 0.13 -0.04 1.64 1.87 2nnjA1 LEU 208 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.87 2nnjA1 LEU 208 HD23 -0.01 -0.04 -0.03 -0.04 0.89 0.76 2nnjA1 ASN 209 H -0.28 0.26 -0.57 -0.55 8.53 7.40 2nnjA1 ASN 209 HA -0.18 0.17 0.81 -0.75 4.76 4.80 2nnjA1 ASN 209 HB2 -1.02 0.07 0.04 -0.04 2.88 1.93 2nnjA1 ASN 209 HB3 -0.43 -0.01 0.06 -0.04 2.79 2.37 2nnjA1 ASN 209 HD21 0.01 0.08 0.04 -0.04 7.03 7.12 2nnjA1 ASN 209 HD22 -0.14 -0.05 0.00 -0.04 7.74 7.50 2nnjA1 SER 210 H -0.09 0.30 -0.28 -0.55 8.46 7.85 2nnjA1 SER 210 HA -0.02 0.14 0.62 -0.75 4.49 4.47 2nnjA1 SER 210 HB2 0.00 0.10 0.18 -0.04 3.95 4.19 2nnjA1 SER 210 HB3 0.00 0.20 0.23 -0.04 3.93 4.32 2nnjA1 PRO 211 HA -0.04 0.15 0.45 -0.51 4.44 4.48 2nnjA1 PRO 211 HB2 -0.26 -0.05 -0.04 -0.04 2.28 1.89 2nnjA1 PRO 211 HB3 -0.13 0.17 -0.02 -0.04 2.02 2.00 2nnjA1 PRO 211 HG2 -0.09 -0.01 0.05 -0.04 2.03 1.94 2nnjA1 PRO 211 HG3 -0.06 0.15 0.11 -0.04 2.03 2.19 2nnjA1 PRO 211 HD2 -0.01 0.03 0.21 -0.04 3.68 3.87 2nnjA1 PRO 211 HD3 -0.02 0.24 0.31 -0.04 3.65 4.13 2nnjA1 TRP 212 H 0.12 0.13 -0.44 -0.55 7.97 7.23 2nnjA1 TRP 212 HA -0.01 0.06 0.44 -0.75 4.62 4.35 2nnjA1 TRP 212 HB2 -0.22 0.05 0.03 -0.04 3.23 3.05 2nnjA1 TRP 212 HB3 -0.35 0.01 -0.06 -0.04 3.23 2.79 2nnjA1 TRP 212 HD1 -0.09 0.03 0.02 -0.04 7.22 7.14 2nnjA1 TRP 212 HE1 0.03 0.02 -0.00 -0.04 10.20 10.21 2nnjA1 TRP 212 HE3 0.15 -0.06 0.03 -0.04 7.59 7.66 2nnjA1 TRP 212 HZ2 0.10 0.01 -0.01 -0.04 7.44 7.50 2nnjA1 TRP 212 HZ3 0.20 -0.00 -0.02 -0.04 7.13 7.27 2nnjA1 TRP 212 HH2 0.10 0.01 -0.01 -0.04 7.19 7.25 2nnjA1 ILE 213 H 0.08 0.55 -0.24 -0.55 8.25 8.08 2nnjA1 ILE 213 HA 0.08 0.02 0.44 -0.75 4.18 3.97 2nnjA1 ILE 213 HB 0.02 -0.08 0.05 -0.04 1.89 1.84 2nnjA1 ILE 213 HG12 -0.01 0.26 -0.00 -0.04 1.49 1.69 2nnjA1 ILE 213 HG13 0.02 0.04 -0.00 -0.04 1.21 1.22 2nnjA1 ILE 213 HG23 -0.01 -0.01 0.02 -0.04 0.93 0.88 2nnjA1 ILE 213 HD13 0.01 -0.03 -0.25 -0.04 0.88 0.57 2nnjA1 GLN 214 H 0.06 0.30 -0.37 -0.55 8.47 7.91 2nnjA1 GLN 214 HA 0.08 0.09 0.39 -0.75 4.36 4.17 2nnjA1 GLN 214 HB2 0.06 0.20 0.16 -0.04 2.15 2.53 2nnjA1 GLN 214 HB3 0.19 -0.03 -0.01 -0.04 2.02 2.14 2nnjA1 GLN 214 HG2 0.03 0.04 0.01 -0.04 2.40 2.44 2nnjA1 GLN 214 HG3 0.05 0.02 0.05 -0.04 2.39 2.47 2nnjA1 GLN 214 HE21 -0.00 0.03 -0.04 -0.04 6.97 6.91 2nnjA1 GLN 214 HE22 0.10 -0.03 -0.02 -0.04 7.69 7.69 2nnjA1 VAL 215 H 0.12 0.25 -0.17 -0.55 8.24 7.89 2nnjA1 VAL 215 HA 0.31 0.06 0.40 -0.75 4.13 4.15 2nnjA1 VAL 215 HB 0.31 0.10 0.12 -0.04 2.12 2.61 2nnjA1 VAL 215 HG13 0.30 -0.01 -0.07 -0.04 0.97 1.15 2nnjA1 VAL 215 HG23 -0.10 0.04 0.04 -0.04 0.95 0.89 2nnjA1 CYS 216 H 0.26 0.54 -0.14 -0.55 8.50 8.61 2nnjA1 CYS 216 HA 0.30 0.09 0.28 -0.75 4.58 4.49 2nnjA1 CYS 216 HB2 0.16 0.05 0.05 -0.04 2.97 3.18 2nnjA1 CYS 216 HB3 0.18 -0.06 -0.10 -0.04 2.97 2.95 2nnjA1 ASN 217 H 0.12 0.50 -0.36 -0.55 8.53 8.24 2nnjA1 ASN 217 HA 0.06 -0.06 0.50 -0.75 4.76 4.51 2nnjA1 ASN 217 HB2 0.05 0.22 0.17 -0.04 2.88 3.28 2nnjA1 ASN 217 HB3 0.01 0.03 -0.01 -0.04 2.79 2.77 2nnjA1 ASN 217 HD21 0.01 -0.11 -0.02 -0.04 7.03 6.87 2nnjA1 ASN 217 HD22 0.02 0.12 -0.05 -0.04 7.74 7.79 2nnjA1 ASN 218 H 0.05 0.29 -0.35 -0.55 8.53 7.98 2nnjA1 ASN 218 HA -0.12 0.15 0.79 -0.75 4.76 4.82 2nnjA1 ASN 218 HB2 -0.15 0.05 0.05 -0.04 2.88 2.80 2nnjA1 ASN 218 HB3 -0.39 0.00 -0.07 -0.04 2.79 2.29 2nnjA1 ASN 218 HD21 0.06 -0.05 -0.02 -0.04 7.03 6.98 2nnjA1 ASN 218 HD22 0.27 0.18 0.03 -0.04 7.74 8.18 2nnjA1 PHE 219 H 0.13 0.32 -0.28 -0.55 8.34 7.95 2nnjA1 PHE 219 HA 0.08 0.14 0.79 -0.75 4.62 4.88 2nnjA1 PHE 219 HB2 0.13 0.05 0.17 -0.04 3.15 3.46 2nnjA1 PHE 219 HB3 0.09 -0.13 0.14 -0.04 3.06 3.12 2nnjA1 PHE 219 HD2 0.08 0.07 0.06 -0.04 7.28 7.45 2nnjA1 PHE 219 HE2 0.04 0.04 -0.01 -0.04 7.38 7.41 2nnjA1 PHE 219 HZ 0.03 -0.04 0.11 -0.04 7.32 7.37 2nnjA1 PRO 220 HA 0.12 0.20 0.44 -0.51 4.44 4.69 2nnjA1 PRO 220 HB2 0.07 -0.02 0.01 -0.04 2.28 2.30 2nnjA1 PRO 220 HB3 0.07 -0.00 0.08 -0.04 2.02 2.13 2nnjA1 PRO 220 HG2 0.04 0.03 0.04 -0.04 2.03 2.10 2nnjA1 PRO 220 HG3 0.05 0.15 0.03 -0.04 2.03 2.22 2nnjA1 PRO 220 HD2 0.08 0.05 0.05 -0.04 3.68 3.82 2nnjA1 PRO 220 HD3 0.01 0.24 -0.65 -0.04 3.65 3.22 2nnjA1 LEU 221 H 0.14 0.13 -0.37 -0.55 8.37 7.73 2nnjA1 LEU 221 HA 0.07 0.09 0.47 -0.75 4.35 4.22 2nnjA1 LEU 221 HB2 0.11 0.01 0.04 -0.04 1.64 1.76 2nnjA1 LEU 221 HB3 0.05 0.01 -0.02 -0.04 1.64 1.64 2nnjA1 LEU 221 HG 0.07 -0.00 0.01 -0.04 1.64 1.68 2nnjA1 LEU 221 HD13 0.06 0.01 -0.00 -0.04 0.93 0.95 2nnjA1 LEU 221 HD23 0.03 0.01 0.02 -0.04 0.89 0.90 2nnjA1 LEU 222 H 0.18 0.52 -0.07 -0.55 8.37 8.44 2nnjA1 LEU 222 HA 0.05 0.03 0.40 -0.75 4.35 4.08 2nnjA1 LEU 222 HB2 0.28 0.28 0.09 -0.04 1.64 2.26 2nnjA1 LEU 222 HB3 0.32 -0.04 0.00 -0.04 1.64 1.88 2nnjA1 LEU 222 HG 0.09 -0.03 0.03 -0.04 1.64 1.70 2nnjA1 LEU 222 HD13 0.09 -0.01 -0.00 -0.04 0.93 0.97 2nnjA1 LEU 222 HD23 0.25 0.01 -0.04 -0.04 0.89 1.08 2nnjA1 ILE 223 H 0.15 0.41 -0.56 -0.55 8.25 7.70 2nnjA1 ILE 223 HA 0.29 0.02 0.38 -0.75 4.18 4.12 2nnjA1 ILE 223 HB 0.13 0.21 0.10 -0.04 1.89 2.28 2nnjA1 ILE 223 HG12 0.17 -0.08 -0.03 -0.04 1.49 1.51 2nnjA1 ILE 223 HG13 0.17 0.02 0.01 -0.04 1.21 1.38 2nnjA1 ILE 223 HG23 0.25 -0.02 -0.09 -0.04 0.93 1.03 2nnjA1 ILE 223 HD13 0.11 0.01 -0.01 -0.04 0.88 0.95 2nnjA1 ASP 224 H 0.04 0.48 -0.25 -0.55 8.40 8.12 2nnjA1 ASP 224 HA -0.05 0.03 0.37 -0.75 4.63 4.23 2nnjA1 ASP 224 HB2 -0.02 0.19 0.11 -0.04 2.71 2.95 2nnjA1 ASP 224 HB3 -0.05 -0.05 0.06 -0.04 2.70 2.62 2nnjA1 CYS 225 H -0.11 0.40 -0.56 -0.55 8.50 7.68 2nnjA1 CYS 225 HA -0.27 0.07 0.56 -0.75 4.58 4.18 2nnjA1 CYS 225 HB2 -0.71 0.22 0.09 -0.04 2.97 2.53 2nnjA1 CYS 225 HB3 -0.67 -0.07 0.15 -0.04 2.97 2.34 2nnjA1 PHE 226 H -0.04 0.46 -0.53 -0.55 8.34 7.67 2nnjA1 PHE 226 HA -0.10 0.15 0.88 -0.75 4.62 4.79 2nnjA1 PHE 226 HB2 -0.03 0.12 0.15 -0.04 3.15 3.35 2nnjA1 PHE 226 HB3 -0.08 -0.18 0.15 -0.04 3.06 2.92 2nnjA1 PHE 226 HD2 -0.16 0.00 -0.02 -0.04 7.28 7.07 2nnjA1 PHE 226 HE2 -0.46 -0.02 -0.05 -0.04 7.38 6.82 2nnjA1 PHE 226 HZ -2.24 -0.02 -0.03 -0.04 7.32 4.99 2nnjA1 PRO 227 HA -0.01 0.10 0.42 -0.51 4.44 4.44 2nnjA1 PRO 227 HB2 -0.02 -0.04 0.06 -0.04 2.28 2.24 2nnjA1 PRO 227 HB3 -0.04 0.04 0.06 -0.04 2.02 2.04 2nnjA1 PRO 227 HG2 -0.07 0.03 0.05 -0.04 2.03 2.00 2nnjA1 PRO 227 HG3 -0.07 0.19 0.07 -0.04 2.03 2.18 2nnjA1 PRO 227 HD2 -0.07 0.05 0.02 -0.04 3.68 3.63 2nnjA1 PRO 227 HD3 -0.13 0.18 -0.61 -0.04 3.65 3.04 2nnjA1 GLY 228 H 0.02 0.19 -0.07 -0.55 8.43 8.03 2nnjA1 GLY 228 HA2 0.02 0.09 0.41 -0.51 4.01 4.02 2nnjA1 GLY 228 HA3 0.02 0.08 0.28 -0.51 4.01 3.88 2nnjA1 THR 229 H 0.08 0.13 -0.20 -0.55 8.28 7.74 2nnjA1 THR 229 HA 0.01 0.06 0.42 -0.75 4.39 4.12 2nnjA1 THR 229 HB 0.06 0.11 0.09 -0.04 4.32 4.53 2nnjA1 THR 229 HG23 -0.07 0.01 -0.08 -0.04 1.22 1.04 2nnjA1 HIS 230 H 0.17 0.56 -0.10 -0.55 8.41 8.50 2nnjA1 HIS 230 HA 0.02 0.01 0.39 -0.75 4.63 4.29 2nnjA1 HIS 230 HB2 0.06 0.12 0.11 -0.04 3.26 3.51 2nnjA1 HIS 230 HB3 0.03 0.09 0.16 -0.04 3.20 3.44 2nnjA1 HIS 230 HD2 0.05 0.00 -0.05 -0.04 6.97 6.92 2nnjA1 HIS 230 HE1 0.01 -0.00 -0.07 -0.04 7.75 7.65 2nnjA1 ASN 231 H 0.15 0.57 -0.14 -0.55 8.53 8.56 2nnjA1 ASN 231 HA 0.14 0.02 0.43 -0.75 4.76 4.60 2nnjA1 ASN 231 HB2 0.05 0.08 0.17 -0.04 2.88 3.13 2nnjA1 ASN 231 HB3 0.04 -0.06 0.00 -0.04 2.79 2.73 2nnjA1 ASN 231 HD21 0.00 -0.04 -0.02 -0.04 7.03 6.93 2nnjA1 ASN 231 HD22 0.02 -0.04 -0.04 -0.04 7.74 7.63 2nnjA1 LYS 232 H 0.03 0.57 -0.13 -0.55 8.42 8.33 2nnjA1 LYS 232 HA -0.01 -0.02 0.42 -0.75 4.32 3.96 2nnjA1 LYS 232 HB2 -0.00 0.02 0.13 -0.04 1.87 1.98 2nnjA1 LYS 232 HB3 -0.01 0.10 0.23 -0.04 1.79 2.07 2nnjA1 LYS 232 HG2 -0.02 0.01 -0.08 -0.04 1.46 1.33 2nnjA1 LYS 232 HG3 -0.03 -0.06 -0.13 -0.04 1.46 1.20 2nnjA1 LYS 232 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 2nnjA1 LYS 232 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 2nnjA1 LYS 232 HE2 -0.02 0.00 0.03 -0.04 2.99 2.97 2nnjA1 LYS 232 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 2nnjA1 VAL 233 H -0.03 0.64 -0.08 -0.55 8.24 8.23 2nnjA1 VAL 233 HA -0.04 -0.02 0.37 -0.75 4.13 3.69 2nnjA1 VAL 233 HB -0.11 0.14 0.16 -0.04 2.12 2.27 2nnjA1 VAL 233 HG13 -0.06 -0.01 -0.12 -0.04 0.97 0.74 2nnjA1 VAL 233 HG23 -0.04 0.04 0.04 -0.04 0.95 0.95 2nnjA1 LEU 234 H -0.07 0.55 -0.10 -0.55 8.37 8.20 2nnjA1 LEU 234 HA -0.05 0.04 0.42 -0.75 4.35 4.00 2nnjA1 LEU 234 HB2 -0.08 0.16 0.16 -0.04 1.64 1.84 2nnjA1 LEU 234 HB3 0.01 0.04 0.11 -0.04 1.64 1.77 2nnjA1 LEU 234 HG -0.02 0.03 0.04 -0.04 1.64 1.66 2nnjA1 LEU 234 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.97 2nnjA1 LEU 234 HD23 0.01 -0.03 -0.08 -0.04 0.89 0.76 2nnjA1 LYS 235 H -0.02 0.68 -0.12 -0.55 8.42 8.41 2nnjA1 LYS 235 HA -0.02 -0.02 0.43 -0.75 4.32 3.96 2nnjA1 LYS 235 HB2 -0.01 0.06 0.14 -0.04 1.87 2.02 2nnjA1 LYS 235 HB3 -0.03 0.13 0.21 -0.04 1.79 2.06 2nnjA1 LYS 235 HG2 -0.04 -0.05 -0.17 -0.04 1.46 1.16 2nnjA1 LYS 235 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.40 2nnjA1 LYS 235 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 2nnjA1 LYS 235 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 2nnjA1 LYS 235 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 2nnjA1 LYS 235 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2nnjA1 ASN 236 H -0.05 0.64 -0.01 -0.55 8.53 8.56 2nnjA1 ASN 236 HA -0.11 -0.03 0.44 -0.75 4.76 4.31 2nnjA1 ASN 236 HB2 -0.08 0.14 0.16 -0.04 2.88 3.06 2nnjA1 ASN 236 HB3 -0.17 -0.06 0.01 -0.04 2.79 2.53 2nnjA1 ASN 236 HD21 -0.05 -0.07 0.01 -0.04 7.03 6.88 2nnjA1 ASN 236 HD22 -0.05 0.01 -0.01 -0.04 7.74 7.65 2nnjA1 VAL 237 H -0.06 0.57 -0.16 -0.55 8.24 8.03 2nnjA1 VAL 237 HA -0.07 -0.02 0.44 -0.75 4.13 3.72 2nnjA1 VAL 237 HB -0.03 0.13 0.17 -0.04 2.12 2.36 2nnjA1 VAL 237 HG13 0.01 0.00 -0.02 -0.04 0.97 0.92 2nnjA1 VAL 237 HG23 -0.02 0.05 0.05 -0.04 0.95 0.99 2nnjA1 ALA 238 H -0.03 0.54 -0.15 -0.55 8.40 8.21 2nnjA1 ALA 238 HA -0.01 0.03 0.49 -0.75 4.34 4.10 2nnjA1 ALA 238 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 2nnjA1 LEU 239 H -0.05 0.66 0.01 -0.55 8.37 8.44 2nnjA1 LEU 239 HA -0.01 -0.00 0.45 -0.75 4.35 4.03 2nnjA1 LEU 239 HB2 -0.10 0.10 0.17 -0.04 1.64 1.77 2nnjA1 LEU 239 HB3 -0.07 -0.07 0.01 -0.04 1.64 1.47 2nnjA1 LEU 239 HG -0.04 0.17 0.09 -0.04 1.64 1.81 2nnjA1 LEU 239 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 2nnjA1 LEU 239 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.81 2nnjA1 THR 240 H -0.11 0.66 -0.10 -0.55 8.28 8.18 2nnjA1 THR 240 HA -0.09 -0.01 0.48 -0.75 4.39 4.02 2nnjA1 THR 240 HB -0.16 0.12 0.15 -0.04 4.32 4.39 2nnjA1 THR 240 HG23 -0.12 -0.02 -0.04 -0.04 1.22 1.00 2nnjA1 ARG 241 H -0.01 0.50 -0.30 -0.55 8.46 8.10 2nnjA1 ARG 241 HA 0.06 -0.02 0.43 -0.75 4.34 4.05 2nnjA1 ARG 241 HB2 0.02 0.31 0.23 -0.04 1.90 2.42 2nnjA1 ARG 241 HB3 0.02 0.12 0.20 -0.04 1.80 2.09 2nnjA1 ARG 241 HG2 0.02 -0.03 -0.03 -0.04 1.67 1.59 2nnjA1 ARG 241 HG3 0.03 -0.12 0.05 -0.04 1.67 1.59 2nnjA1 ARG 241 HD2 0.02 -0.05 -0.00 -0.04 3.22 3.15 2nnjA1 ARG 241 HD3 0.03 0.00 0.01 -0.04 3.22 3.22 2nnjA1 SER 242 H 0.03 0.56 -0.04 -0.55 8.46 8.46 2nnjA1 SER 242 HA 0.02 0.02 0.45 -0.75 4.49 4.23 2nnjA1 SER 242 HB2 0.02 -0.05 0.08 -0.04 3.95 3.96 2nnjA1 SER 242 HB3 0.02 0.07 0.13 -0.04 3.93 4.11 2nnjA1 TYR 243 H 0.13 0.45 -0.33 -0.55 8.29 8.00 2nnjA1 TYR 243 HA -0.02 0.02 0.47 -0.75 4.56 4.27 2nnjA1 TYR 243 HB2 -0.05 0.08 0.14 -0.04 3.06 3.19 2nnjA1 TYR 243 HB3 -0.04 0.15 0.18 -0.04 2.98 3.23 2nnjA1 TYR 243 HD2 -0.02 0.02 -0.05 -0.04 7.15 7.07 2nnjA1 TYR 243 HE2 -0.04 -0.01 -0.04 -0.04 6.85 6.72 2nnjA1 ILE 244 H 0.13 0.60 -0.05 -0.55 8.25 8.38 2nnjA1 ILE 244 HA 0.08 0.02 0.46 -0.75 4.18 3.98 2nnjA1 ILE 244 HB 0.11 0.14 0.19 -0.04 1.89 2.30 2nnjA1 ILE 244 HG12 0.45 -0.07 0.03 -0.04 1.49 1.85 2nnjA1 ILE 244 HG13 0.24 0.26 0.15 -0.04 1.21 1.82 2nnjA1 ILE 244 HG23 0.19 -0.02 0.00 -0.04 0.93 1.06 2nnjA1 ILE 244 HD13 0.21 -0.02 -0.02 -0.04 0.88 1.00 2nnjA1 ARG 245 H 0.02 0.47 -0.26 -0.55 8.46 8.14 2nnjA1 ARG 245 HA 0.01 -0.01 0.48 -0.75 4.34 4.07 2nnjA1 ARG 245 HB2 0.01 0.11 0.20 -0.04 1.90 2.17 2nnjA1 ARG 245 HB3 0.01 -0.03 -0.00 -0.04 1.80 1.73 2nnjA1 ARG 245 HG2 0.02 -0.07 0.05 -0.04 1.67 1.63 2nnjA1 ARG 245 HG3 0.02 0.11 0.05 -0.04 1.67 1.80 2nnjA1 ARG 245 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 2nnjA1 ARG 245 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 2nnjA1 GLU 246 H -0.08 0.47 -0.21 -0.55 8.60 8.23 2nnjA1 GLU 246 HA -0.04 0.03 0.53 -0.75 4.29 4.07 2nnjA1 GLU 246 HB2 -0.19 0.13 0.20 -0.04 2.09 2.19 2nnjA1 GLU 246 HB3 -0.09 -0.06 0.04 -0.04 1.99 1.84 2nnjA1 GLU 246 HG2 -0.02 -0.06 0.05 -0.04 2.34 2.27 2nnjA1 GLU 246 HG3 -0.02 0.26 0.10 -0.04 2.34 2.64 2nnjA1 LYS 247 H -0.22 0.43 -0.21 -0.55 8.42 7.86 2nnjA1 LYS 247 HA -0.11 0.05 0.48 -0.75 4.32 3.98 2nnjA1 LYS 247 HB2 -0.48 0.17 0.20 -0.04 1.87 1.72 2nnjA1 LYS 247 HB3 -0.08 0.03 0.04 -0.04 1.79 1.74 2nnjA1 LYS 247 HG2 -1.13 -0.01 0.01 -0.04 1.46 0.30 2nnjA1 LYS 247 HG3 -0.09 -0.02 0.07 -0.04 1.46 1.37 2nnjA1 LYS 247 HD2 -0.34 -0.02 -0.00 -0.04 1.69 1.28 2nnjA1 LYS 247 HD3 -0.95 0.03 -0.00 -0.04 1.68 0.72 2nnjA1 LYS 247 HE2 -0.05 -0.05 -0.02 -0.04 2.99 2.82 2nnjA1 LYS 247 HE3 -0.47 0.01 -0.01 -0.04 2.99 2.49 2nnjA1 VAL 248 H -0.01 0.54 -0.07 -0.55 8.24 8.15 2nnjA1 VAL 248 HA -0.01 0.01 0.44 -0.75 4.13 3.81 2nnjA1 VAL 248 HB 0.02 0.06 0.11 -0.04 2.12 2.26 2nnjA1 VAL 248 HG13 0.02 0.00 0.08 -0.04 0.97 1.03 2nnjA1 VAL 248 HG23 0.03 -0.02 -0.02 -0.04 0.95 0.90 2nnjA1 LYS 249 H 0.02 0.41 -0.32 -0.55 8.42 7.98 2nnjA1 LYS 249 HA 0.05 0.01 0.42 -0.75 4.32 4.04 2nnjA1 LYS 249 HB2 0.01 0.15 0.14 -0.04 1.87 2.13 2nnjA1 LYS 249 HB3 0.02 -0.04 0.02 -0.04 1.79 1.75 2nnjA1 LYS 249 HG2 0.02 -0.07 0.05 -0.04 1.46 1.42 2nnjA1 LYS 249 HG3 0.01 0.29 0.14 -0.04 1.46 1.86 2nnjA1 LYS 249 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 2nnjA1 LYS 249 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 2nnjA1 LYS 249 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 2nnjA1 LYS 249 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2nnjA1 GLU 250 H 0.06 0.33 -0.37 -0.55 8.60 8.07 2nnjA1 GLU 250 HA 0.02 0.03 0.40 -0.75 4.29 3.98 2nnjA1 GLU 250 HB2 0.10 0.26 0.19 -0.04 2.09 2.60 2nnjA1 GLU 250 HB3 -0.02 -0.04 -0.01 -0.04 1.99 1.88 2nnjA1 GLU 250 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 2nnjA1 GLU 250 HG3 -0.01 0.18 0.11 -0.04 2.34 2.58 2nnjA1 HIS 251 H 0.32 0.34 -0.21 -0.55 8.41 8.31 2nnjA1 HIS 251 HA 0.04 0.05 0.34 -0.75 4.63 4.31 2nnjA1 HIS 251 HB2 0.07 0.13 0.13 -0.04 3.26 3.56 2nnjA1 HIS 251 HB3 0.07 -0.09 -0.10 -0.04 3.20 3.04 2nnjA1 HIS 251 HD2 0.11 -0.17 -0.06 -0.04 6.97 6.80 2nnjA1 HIS 251 HE1 0.14 0.00 0.02 -0.04 7.75 7.87 2nnjA1 GLN 252 H 0.13 0.52 -0.17 -0.55 8.47 8.39 2nnjA1 GLN 252 HA 0.08 -0.02 0.38 -0.75 4.36 4.05 2nnjA1 GLN 252 HB2 0.06 0.16 0.16 -0.04 2.15 2.48 2nnjA1 GLN 252 HB3 0.05 -0.04 0.03 -0.04 2.02 2.02 2nnjA1 GLN 252 HG2 0.07 -0.05 0.03 -0.04 2.40 2.41 2nnjA1 GLN 252 HG3 0.09 0.18 0.06 -0.04 2.39 2.68 2nnjA1 GLN 252 HE21 0.05 -0.04 -0.01 -0.04 6.97 6.92 2nnjA1 GLN 252 HE22 0.06 0.00 -0.01 -0.04 7.69 7.70 2nnjA1 ALA 253 H 0.04 0.38 -0.39 -0.55 8.40 7.88 2nnjA1 ALA 253 HA 0.02 0.09 0.66 -0.75 4.34 4.36 2nnjA1 ALA 253 HB3 0.01 -0.00 0.13 -0.04 1.41 1.51 2nnjA1 SER 254 H 0.02 0.31 -0.49 -0.55 8.46 7.75 2nnjA1 SER 254 HA -0.00 0.07 0.54 -0.75 4.49 4.34 2nnjA1 SER 254 HB2 -0.04 -0.09 0.16 -0.04 3.95 3.94 2nnjA1 SER 254 HB3 -0.03 0.05 -0.13 -0.04 3.93 3.78 2nnjA1 LEU 255 H 0.03 0.15 0.02 -0.55 8.37 8.01 2nnjA1 LEU 255 HA 0.03 0.02 0.54 -0.75 4.35 4.19 2nnjA1 LEU 255 HB2 0.07 0.13 0.06 -0.04 1.64 1.85 2nnjA1 LEU 255 HB3 0.04 0.04 0.14 -0.04 1.64 1.82 2nnjA1 LEU 255 HG 0.03 -0.11 -0.40 -0.04 1.64 1.12 2nnjA1 LEU 255 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.83 2nnjA1 LEU 255 HD23 0.05 -0.00 -0.12 -0.04 0.89 0.77 2nnjA1 ASP 256 H 0.02 0.25 0.11 -0.55 8.40 8.24 2nnjA1 ASP 256 HA 0.01 0.14 0.82 -0.75 4.63 4.84 2nnjA1 ASP 256 HB2 0.00 0.12 0.01 -0.04 2.71 2.80 2nnjA1 ASP 256 HB3 0.01 0.14 0.21 -0.04 2.70 3.02 2nnjA1 VAL 257 H 0.01 0.23 0.01 -0.55 8.24 7.94 2nnjA1 VAL 257 HA 0.01 0.08 0.28 -0.75 4.13 3.75 2nnjA1 VAL 257 HB 0.00 0.04 0.06 -0.04 2.12 2.18 2nnjA1 VAL 257 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.93 2nnjA1 VAL 257 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 2nnjA1 ASN 258 H 0.00 0.01 -0.31 -0.55 8.53 7.68 2nnjA1 ASN 258 HA -0.00 0.15 0.55 -0.75 4.76 4.70 2nnjA1 ASN 258 HB2 -0.00 -0.03 -0.00 -0.04 2.88 2.81 2nnjA1 ASN 258 HB3 -0.00 0.02 0.03 -0.04 2.79 2.80 2nnjA1 ASN 258 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.98 2nnjA1 ASN 258 HD22 -0.00 0.00 -0.00 -0.04 7.74 7.70 2nnjA1 ASN 259 H 0.01 0.18 -0.37 -0.55 8.53 7.81 2nnjA1 ASN 259 HA 0.01 0.22 0.94 -0.75 4.76 5.18 2nnjA1 ASN 259 HB2 0.01 -0.05 0.12 -0.04 2.88 2.92 2nnjA1 ASN 259 HB3 0.01 0.01 0.07 -0.04 2.79 2.85 2nnjA1 ASN 259 HD21 0.00 0.01 -0.11 -0.04 7.03 6.89 2nnjA1 ASN 259 HD22 0.00 -0.05 -0.09 -0.04 7.74 7.56 2nnjA1 PRO 260 HA 0.05 -0.06 0.45 -0.51 4.44 4.36 2nnjA1 PRO 260 HB2 0.02 0.04 -0.30 -0.04 2.28 2.01 2nnjA1 PRO 260 HB3 0.03 -0.05 -0.07 -0.04 2.02 1.89 2nnjA1 PRO 260 HG2 0.01 0.03 -0.06 -0.04 2.03 1.96 2nnjA1 PRO 260 HG3 0.01 0.09 -0.09 -0.04 2.03 2.00 2nnjA1 PRO 260 HD2 0.02 0.01 0.05 -0.04 3.68 3.71 2nnjA1 PRO 260 HD3 0.01 0.22 -0.56 -0.04 3.65 3.28 2nnjA1 ARG 261 H 0.07 -0.03 0.23 -0.55 8.46 8.18 2nnjA1 ARG 261 HA 0.04 0.17 0.81 -0.75 4.34 4.60 2nnjA1 ARG 261 HB2 0.09 -0.11 0.10 -0.04 1.90 1.94 2nnjA1 ARG 261 HB3 0.05 0.01 0.04 -0.04 1.80 1.86 2nnjA1 ARG 261 HG2 0.01 -0.00 0.02 -0.04 1.67 1.66 2nnjA1 ARG 261 HG3 0.03 0.13 0.05 -0.04 1.67 1.83 2nnjA1 ARG 261 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.13 2nnjA1 ARG 261 HD3 -0.02 0.02 0.03 -0.04 3.22 3.21 2nnjA1 ASP 262 H 0.12 -0.09 0.14 -0.55 8.40 8.02 2nnjA1 ASP 262 HA 0.09 0.35 0.64 -0.75 4.63 4.96 2nnjA1 ASP 262 HB2 0.14 -0.03 -0.16 -0.04 2.71 2.62 2nnjA1 ASP 262 HB3 0.14 0.18 -0.33 -0.04 2.70 2.64 2nnjA1 PHE 263 H 0.22 0.63 0.36 -0.55 8.34 9.00 2nnjA1 PHE 263 HA 0.07 0.11 0.43 -0.75 4.62 4.48 2nnjA1 PHE 263 HB2 -0.02 0.27 0.16 -0.04 3.15 3.51 2nnjA1 PHE 263 HB3 -0.01 -0.08 0.17 -0.04 3.06 3.10 2nnjA1 PHE 263 HD2 0.03 0.04 -0.14 -0.04 7.28 7.17 2nnjA1 PHE 263 HE2 0.11 0.04 -0.04 -0.04 7.38 7.45 2nnjA1 PHE 263 HZ 0.30 -0.01 -0.03 -0.04 7.32 7.53 2nnjA1 ILE 264 H 0.19 0.31 -0.01 -0.55 8.25 8.20 2nnjA1 ILE 264 HA 0.17 0.05 0.45 -0.75 4.18 4.11 2nnjA1 ILE 264 HB -0.25 0.05 0.09 -0.04 1.89 1.74 2nnjA1 ILE 264 HG12 0.07 -0.06 0.03 -0.04 1.49 1.49 2nnjA1 ILE 264 HG13 0.09 0.04 0.13 -0.04 1.21 1.44 2nnjA1 ILE 264 HG23 -0.13 -0.01 -0.09 -0.04 0.93 0.66 2nnjA1 ILE 264 HD13 0.06 0.00 -0.04 -0.04 0.88 0.87 2nnjA1 ASP 265 H 0.18 0.11 -0.24 -0.55 8.40 7.90 2nnjA1 ASP 265 HA 0.15 0.08 0.38 -0.75 4.63 4.48 2nnjA1 ASP 265 HB2 0.12 -0.00 0.20 -0.04 2.71 2.99 2nnjA1 ASP 265 HB3 0.09 0.09 -0.01 -0.04 2.70 2.82 2nnjA1 CYS 266 H 0.08 0.47 -0.14 -0.55 8.50 8.37 2nnjA1 CYS 266 HA 0.05 0.04 0.40 -0.75 4.58 4.31 2nnjA1 CYS 266 HB2 -0.07 0.12 0.17 -0.04 2.97 3.14 2nnjA1 CYS 266 HB3 -0.04 -0.02 0.04 -0.04 2.97 2.92 2nnjA1 PHE 267 H 0.24 0.46 -0.19 -0.55 8.34 8.29 2nnjA1 PHE 267 HA -0.36 0.04 0.43 -0.75 4.62 3.98 2nnjA1 PHE 267 HB2 -0.02 0.13 0.12 -0.04 3.15 3.35 2nnjA1 PHE 267 HB3 0.01 0.05 0.06 -0.04 3.06 3.14 2nnjA1 PHE 267 HD2 -0.05 0.04 -0.19 -0.04 7.28 7.05 2nnjA1 PHE 267 HE2 0.01 0.02 -0.13 -0.04 7.38 7.24 2nnjA1 PHE 267 HZ -0.09 0.01 -0.04 -0.04 7.32 7.15 2nnjA1 LEU 268 H 0.18 0.61 -0.11 -0.55 8.37 8.50 2nnjA1 LEU 268 HA 0.13 -0.02 0.39 -0.75 4.35 4.10 2nnjA1 LEU 268 HB2 0.11 0.12 0.15 -0.04 1.64 1.97 2nnjA1 LEU 268 HB3 0.08 -0.03 -0.01 -0.04 1.64 1.63 2nnjA1 LEU 268 HG 0.14 0.12 0.05 -0.04 1.64 1.91 2nnjA1 LEU 268 HD13 0.13 -0.00 -0.13 -0.04 0.93 0.88 2nnjA1 LEU 268 HD23 0.11 -0.02 -0.02 -0.04 0.89 0.91 2nnjA1 ILE 269 H 0.03 0.50 -0.29 -0.55 8.25 7.94 2nnjA1 ILE 269 HA -0.01 0.02 0.48 -0.75 4.18 3.91 2nnjA1 ILE 269 HB -0.00 0.14 0.14 -0.04 1.89 2.13 2nnjA1 ILE 269 HG12 0.01 -0.11 -0.02 -0.04 1.49 1.34 2nnjA1 ILE 269 HG13 0.03 0.18 0.01 -0.04 1.21 1.39 2nnjA1 ILE 269 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.77 2nnjA1 ILE 269 HD13 0.02 0.00 -0.09 -0.04 0.88 0.77 2nnjA1 LYS 270 H -0.16 0.49 -0.12 -0.55 8.42 8.07 2nnjA1 LYS 270 HA -0.26 0.01 0.44 -0.75 4.32 3.75 2nnjA1 LYS 270 HB2 -0.36 0.08 0.14 -0.04 1.87 1.69 2nnjA1 LYS 270 HB3 -0.86 0.12 0.15 -0.04 1.79 1.15 2nnjA1 LYS 270 HG2 -1.94 -0.03 -0.02 -0.04 1.46 -0.56 2nnjA1 LYS 270 HG3 -1.23 -0.04 -0.13 -0.04 1.46 0.02 2nnjA1 LYS 270 HD2 -0.40 -0.03 0.07 -0.04 1.69 1.29 2nnjA1 LYS 270 HD3 -0.34 0.04 0.02 -0.04 1.68 1.37 2nnjA1 LYS 270 HE2 -0.86 0.00 -0.01 -0.04 2.99 2.08 2nnjA1 LYS 270 HE3 -0.69 -0.04 -0.02 -0.04 2.99 2.20 2nnjA1 MET 271 H -0.19 0.46 -0.30 -0.55 8.47 7.89 2nnjA1 MET 271 HA -0.09 0.07 0.38 -0.75 4.52 4.14 2nnjA1 MET 271 HB2 0.02 0.13 0.09 -0.04 2.15 2.36 2nnjA1 MET 271 HB3 0.04 -0.04 -0.06 -0.04 2.03 1.93 2nnjA1 MET 271 HG2 0.12 0.26 -0.34 -0.04 2.63 2.64 2nnjA1 MET 271 HG3 -0.00 0.12 -0.15 -0.04 2.56 2.48 2nnjA1 MET 271 HE3 0.10 -0.04 -0.02 -0.04 2.10 2.10 2nnjA1 GLU 272 H -0.06 0.35 -0.35 -0.55 8.60 8.00 2nnjA1 GLU 272 HA -0.02 0.04 0.49 -0.75 4.29 4.05 2nnjA1 GLU 272 HB2 -0.01 0.04 0.15 -0.04 2.09 2.23 2nnjA1 GLU 272 HB3 -0.03 0.20 0.19 -0.04 1.99 2.30 2nnjA1 GLU 272 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.27 2nnjA1 GLU 272 HG3 -0.02 -0.02 -0.16 -0.04 2.34 2.09 2nnjA1 GLN 273 H -0.09 0.39 -0.13 -0.55 8.47 8.08 2nnjA1 GLN 273 HA -0.05 0.02 0.43 -0.75 4.36 4.01 2nnjA1 GLN 273 HB2 -0.14 0.11 0.07 -0.04 2.15 2.15 2nnjA1 GLN 273 HB3 -0.08 -0.06 0.13 -0.04 2.02 1.97 2nnjA1 GLN 273 HG2 -0.06 -0.06 0.05 -0.04 2.40 2.28 2nnjA1 GLN 273 HG3 -0.09 0.35 0.17 -0.04 2.39 2.78 2nnjA1 GLN 273 HE21 -0.06 -0.01 -0.02 -0.04 6.97 6.83 2nnjA1 GLN 273 HE22 -0.05 -0.02 -0.01 -0.04 7.69 7.57 2nnjA1 GLU 274 H -0.07 0.29 -0.68 -0.55 8.60 7.59 2nnjA1 GLU 274 HA -0.03 0.08 0.86 -0.75 4.29 4.44 2nnjA1 GLU 274 HB2 -0.10 0.18 0.06 -0.04 2.09 2.19 2nnjA1 GLU 274 HB3 0.01 0.07 0.09 -0.04 1.99 2.13 2nnjA1 GLU 274 HG2 0.11 -0.14 0.05 -0.04 2.34 2.31 2nnjA1 GLU 274 HG3 0.02 -0.07 0.12 -0.04 2.34 2.37 2nnjA1 LYS 275 H -0.02 0.38 -0.26 -0.55 8.42 7.97 2nnjA1 LYS 275 HA 0.01 0.08 0.39 -0.75 4.32 4.04 2nnjA1 LYS 275 HB2 -0.01 0.10 0.26 -0.04 1.87 2.19 2nnjA1 LYS 275 HB3 -0.01 -0.04 0.11 -0.04 1.79 1.81 2nnjA1 LYS 275 HG2 0.00 -0.03 -0.11 -0.04 1.46 1.29 2nnjA1 LYS 275 HG3 0.01 -0.02 0.08 -0.04 1.46 1.48 2nnjA1 LYS 275 HD2 0.00 0.01 0.06 -0.04 1.69 1.71 2nnjA1 LYS 275 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 2nnjA1 LYS 275 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2nnjA1 LYS 275 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2nnjA1 ASP 276 H -0.01 0.07 -0.29 -0.55 8.40 7.63 2nnjA1 ASP 276 HA 0.00 0.09 0.47 -0.75 4.63 4.44 2nnjA1 ASP 276 HB2 -0.00 -0.01 0.02 -0.04 2.71 2.67 2nnjA1 ASP 276 HB3 -0.00 -0.03 0.01 -0.04 2.70 2.64 2nnjA1 ASN 277 H 0.00 0.15 -0.18 -0.55 8.53 7.96 2nnjA1 ASN 277 HA 0.01 0.00 0.59 -0.75 4.76 4.61 2nnjA1 ASN 277 HB2 0.01 -0.01 0.07 -0.04 2.88 2.91 2nnjA1 ASN 277 HB3 0.02 0.13 0.13 -0.04 2.79 3.02 2nnjA1 ASN 277 HD21 0.01 0.02 -0.03 -0.04 7.03 6.99 2nnjA1 ASN 277 HD22 0.01 0.05 0.06 -0.04 7.74 7.82 2nnjA1 GLN 278 H 0.01 0.12 0.20 -0.55 8.47 8.25 2nnjA1 GLN 278 HA 0.02 0.25 0.68 -0.75 4.36 4.56 2nnjA1 GLN 278 HB2 0.01 0.01 0.15 -0.04 2.15 2.28 2nnjA1 GLN 278 HB3 0.01 -0.02 0.01 -0.04 2.02 1.97 2nnjA1 GLN 278 HG2 0.01 0.10 0.01 -0.04 2.40 2.48 2nnjA1 GLN 278 HG3 0.01 -0.03 0.05 -0.04 2.39 2.37 2nnjA1 GLN 278 HE21 0.01 -0.03 0.05 -0.04 6.97 6.97 2nnjA1 GLN 278 HE22 0.01 -0.02 0.04 -0.04 7.69 7.68 2nnjA1 LYS 279 H 0.01 0.05 -0.17 -0.55 8.42 7.76 2nnjA1 LYS 279 HA 0.01 0.21 0.70 -0.75 4.32 4.49 2nnjA1 LYS 279 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 2nnjA1 LYS 279 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 2nnjA1 LYS 279 HG2 0.01 -0.02 0.09 -0.04 1.46 1.50 2nnjA1 LYS 279 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 2nnjA1 LYS 279 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2nnjA1 LYS 279 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 2nnjA1 LYS 279 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2nnjA1 LYS 279 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 2nnjA1 SER 280 H 0.02 0.29 -0.70 -0.55 8.46 7.52 2nnjA1 SER 280 HA 0.03 0.07 0.73 -0.75 4.49 4.57 2nnjA1 SER 280 HB2 0.05 0.04 0.00 -0.04 3.95 4.00 2nnjA1 SER 280 HB3 0.05 0.17 0.02 -0.04 3.93 4.12 2nnjA1 GLU 281 H -0.07 0.16 0.12 -0.55 8.60 8.27 2nnjA1 GLU 281 HA -0.09 0.10 0.40 -0.75 4.29 3.95 2nnjA1 GLU 281 HB2 -0.57 0.00 0.05 -0.04 2.09 1.54 2nnjA1 GLU 281 HB3 -0.30 0.01 0.10 -0.04 1.99 1.75 2nnjA1 GLU 281 HG2 -0.09 0.04 0.03 -0.04 2.34 2.28 2nnjA1 GLU 281 HG3 -0.13 0.03 -0.00 -0.04 2.34 2.20 2nnjA1 PHE 282 H -0.01 0.07 -0.31 -0.55 8.34 7.54 2nnjA1 PHE 282 HA 0.02 0.06 0.57 -0.75 4.62 4.52 2nnjA1 PHE 282 HB2 -0.23 0.05 0.06 -0.04 3.15 2.98 2nnjA1 PHE 282 HB3 -0.60 0.04 -0.07 -0.04 3.06 2.40 2nnjA1 PHE 282 HD2 -1.02 -0.00 -0.04 -0.04 7.28 6.17 2nnjA1 PHE 282 HE2 -0.43 0.01 -0.04 -0.04 7.38 6.88 2nnjA1 PHE 282 HZ -0.09 0.15 -0.09 -0.04 7.32 7.26 2nnjA1 ASN 283 H 0.26 0.28 0.23 -0.55 8.53 8.75 2nnjA1 ASN 283 HA 0.15 0.25 0.70 -0.75 4.76 5.10 2nnjA1 ASN 283 HB2 0.06 -0.13 0.13 -0.04 2.88 2.91 2nnjA1 ASN 283 HB3 0.07 0.24 -0.09 -0.04 2.79 2.97 2nnjA1 ASN 283 HD21 0.01 -0.03 0.00 -0.04 7.03 6.97 2nnjA1 ASN 283 HD22 0.03 0.35 -0.11 -0.04 7.74 7.97 2nnjA1 ILE 284 H 0.08 0.26 0.14 -0.55 8.25 8.18 2nnjA1 ILE 284 HA 0.03 0.09 0.41 -0.75 4.18 3.95 2nnjA1 ILE 284 HB 0.04 0.02 0.11 -0.04 1.89 2.02 2nnjA1 ILE 284 HG12 0.06 0.03 0.02 -0.04 1.49 1.55 2nnjA1 ILE 284 HG13 0.07 -0.02 0.08 -0.04 1.21 1.30 2nnjA1 ILE 284 HG23 0.02 0.01 -0.01 -0.04 0.93 0.91 2nnjA1 ILE 284 HD13 0.04 0.02 0.02 -0.04 0.88 0.92 2nnjA1 GLU 285 H 0.04 0.10 -0.25 -0.55 8.60 7.94 2nnjA1 GLU 285 HA 0.01 0.13 0.45 -0.75 4.29 4.12 2nnjA1 GLU 285 HB2 0.02 -0.00 0.10 -0.04 2.09 2.17 2nnjA1 GLU 285 HB3 0.02 0.04 0.02 -0.04 1.99 2.03 2nnjA1 GLU 285 HG2 0.02 0.06 0.00 -0.04 2.34 2.38 2nnjA1 GLU 285 HG3 0.02 0.03 -0.00 -0.04 2.34 2.34 2nnjA1 ASN 286 H 0.03 0.17 -0.06 -0.55 8.53 8.12 2nnjA1 ASN 286 HA 0.00 0.00 0.56 -0.75 4.76 4.57 2nnjA1 ASN 286 HB2 0.09 0.13 0.26 -0.04 2.88 3.32 2nnjA1 ASN 286 HB3 0.08 0.00 0.08 -0.04 2.79 2.91 2nnjA1 ASN 286 HD21 -0.02 -0.02 0.09 -0.04 7.03 7.04 2nnjA1 ASN 286 HD22 -0.02 0.43 0.25 -0.04 7.74 8.35 2nnjA1 LEU 287 H -0.20 0.30 -0.34 -0.55 8.37 7.58 2nnjA1 LEU 287 HA -0.95 0.07 0.46 -0.75 4.35 3.17 2nnjA1 LEU 287 HB2 -1.11 0.06 0.02 -0.04 1.64 0.56 2nnjA1 LEU 287 HB3 -0.25 0.08 0.13 -0.04 1.64 1.56 2nnjA1 LEU 287 HG -0.14 0.01 -0.21 -0.04 1.64 1.25 2nnjA1 LEU 287 HD13 -0.34 -0.03 0.01 -0.04 0.93 0.54 2nnjA1 LEU 287 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 2nnjA1 VAL 288 H -0.08 0.47 -0.08 -0.55 8.24 7.99 2nnjA1 VAL 288 HA 0.03 0.03 0.41 -0.75 4.13 3.84 2nnjA1 VAL 288 HB 0.01 0.11 0.16 -0.04 2.12 2.36 2nnjA1 VAL 288 HG13 0.05 -0.01 -0.00 -0.04 0.97 0.97 2nnjA1 VAL 288 HG23 0.01 0.08 0.07 -0.04 0.95 1.07 2nnjA1 GLY 289 H -0.01 0.37 -0.20 -0.55 8.43 8.04 2nnjA1 GLY 289 HA2 0.05 0.09 0.35 -0.51 4.01 3.98 2nnjA1 GLY 289 HA3 0.03 0.07 0.18 -0.51 4.01 3.78 2nnjA1 THR 290 H -0.01 0.49 -0.29 -0.55 8.28 7.93 2nnjA1 THR 290 HA 0.06 -0.10 0.50 -0.75 4.39 4.10 2nnjA1 THR 290 HB 0.07 0.11 0.15 -0.04 4.32 4.62 2nnjA1 THR 290 HG23 0.26 -0.01 -0.09 -0.04 1.22 1.34 2nnjA1 VAL 291 H 0.02 0.55 -0.12 -0.55 8.24 8.13 2nnjA1 VAL 291 HA -0.14 0.03 0.41 -0.75 4.13 3.67 2nnjA1 VAL 291 HB 0.12 0.12 0.19 -0.04 2.12 2.50 2nnjA1 VAL 291 HG13 0.22 -0.01 -0.10 -0.04 0.97 1.03 2nnjA1 VAL 291 HG23 0.06 0.05 0.04 -0.04 0.95 1.06 2nnjA1 ALA 292 H 0.13 0.59 -0.11 -0.55 8.40 8.46 2nnjA1 ALA 292 HA 0.35 0.00 0.36 -0.75 4.34 4.30 2nnjA1 ALA 292 HB3 0.17 0.04 0.08 -0.04 1.41 1.66 2nnjA1 ASP 293 H 0.07 0.51 -0.26 -0.55 8.40 8.17 2nnjA1 ASP 293 HA 0.06 0.00 0.42 -0.75 4.63 4.36 2nnjA1 ASP 293 HB2 0.04 0.16 0.26 -0.04 2.71 3.13 2nnjA1 ASP 293 HB3 0.04 -0.06 0.06 -0.04 2.70 2.70 2nnjA1 LEU 294 H -0.06 0.51 -0.22 -0.55 8.37 8.05 2nnjA1 LEU 294 HA -0.13 -0.00 0.41 -0.75 4.35 3.87 2nnjA1 LEU 294 HB2 -0.35 0.14 0.15 -0.04 1.64 1.54 2nnjA1 LEU 294 HB3 -0.35 -0.05 0.02 -0.04 1.64 1.22 2nnjA1 LEU 294 HG -0.31 0.34 0.08 -0.04 1.64 1.71 2nnjA1 LEU 294 HD13 -0.92 -0.02 -0.04 -0.04 0.93 -0.09 2nnjA1 LEU 294 HD23 -0.16 -0.03 -0.07 -0.04 0.89 0.59 2nnjA1 PHE 295 H 0.03 0.47 -0.16 -0.55 8.34 8.13 2nnjA1 PHE 295 HA -0.25 0.01 0.42 -0.75 4.62 4.04 2nnjA1 PHE 295 HB2 -0.30 0.18 0.20 -0.04 3.15 3.19 2nnjA1 PHE 295 HB3 -1.23 -0.04 -0.03 -0.04 3.06 1.71 2nnjA1 PHE 295 HD2 -0.12 0.08 -0.05 -0.04 7.28 7.15 2nnjA1 PHE 295 HE2 0.01 0.01 -0.07 -0.04 7.38 7.29 2nnjA1 PHE 295 HZ 0.26 -0.03 -0.11 -0.04 7.32 7.40 2nnjA1 VAL 296 H -0.04 0.59 -0.05 -0.55 8.24 8.19 2nnjA1 VAL 296 HA -0.11 0.01 0.44 -0.75 4.13 3.71 2nnjA1 VAL 296 HB 0.04 0.02 0.19 -0.04 2.12 2.33 2nnjA1 VAL 296 HG13 0.08 -0.00 -0.14 -0.04 0.97 0.87 2nnjA1 VAL 296 HG23 0.17 0.02 0.00 -0.04 0.95 1.10 2nnjA1 ALA 297 H -0.02 0.72 0.00 -0.55 8.40 8.56 2nnjA1 ALA 297 HA 0.02 0.10 0.54 -0.75 4.34 4.24 2nnjA1 ALA 297 HB3 0.01 -0.01 0.08 -0.04 1.41 1.46 2nnjA1 GLY 298 H -0.09 0.41 -0.33 -0.55 8.43 7.88 2nnjA1 GLY 298 HA2 -0.03 0.10 0.78 -0.51 4.01 4.35 2nnjA1 GLY 298 HA3 -0.09 0.07 0.30 -0.51 4.01 3.78 2nnjA1 THR 299 H -0.10 0.45 -0.07 -0.55 8.28 8.00 2nnjA1 THR 299 HA -0.05 0.12 0.63 -0.75 4.39 4.33 2nnjA1 THR 299 HB -0.14 0.04 0.22 -0.04 4.32 4.41 2nnjA1 THR 299 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.01 2nnjA1 GLU 300 H -0.15 0.28 0.09 -0.55 8.60 8.27 2nnjA1 GLU 300 HA -0.24 0.07 0.36 -0.75 4.29 3.73 2nnjA1 GLU 300 HB2 -0.40 0.03 0.12 -0.04 2.09 1.79 2nnjA1 GLU 300 HB3 -0.48 0.09 -0.02 -0.04 1.99 1.54 2nnjA1 GLU 300 HG2 -2.96 0.05 -0.02 -0.04 2.34 -0.63 2nnjA1 GLU 300 HG3 -0.82 -0.01 0.04 -0.04 2.34 1.51 2nnjA1 THR 301 H -0.07 0.15 -0.41 -0.55 8.28 7.41 2nnjA1 THR 301 HA -0.02 0.13 0.43 -0.75 4.39 4.18 2nnjA1 THR 301 HB 0.02 -0.02 -0.04 -0.04 4.32 4.24 2nnjA1 THR 301 HG23 0.03 0.01 -0.00 -0.04 1.22 1.22 2nnjA1 THR 302 H -0.00 0.23 -0.27 -0.55 8.28 7.69 2nnjA1 THR 302 HA 0.06 0.04 0.42 -0.75 4.39 4.15 2nnjA1 THR 302 HB 0.05 0.11 0.12 -0.04 4.32 4.57 2nnjA1 THR 302 HG23 0.15 -0.01 -0.04 -0.04 1.22 1.28 2nnjA1 SER 303 H -0.03 0.50 -0.12 -0.55 8.46 8.26 2nnjA1 SER 303 HA -0.03 0.11 0.40 -0.75 4.49 4.21 2nnjA1 SER 303 HB2 -0.08 0.03 0.14 -0.04 3.95 4.00 2nnjA1 SER 303 HB3 -0.11 0.02 0.12 -0.04 3.93 3.91 2nnjA1 THR 304 H -0.04 0.48 -0.29 -0.55 8.28 7.88 2nnjA1 THR 304 HA 0.02 -0.00 0.40 -0.75 4.39 4.06 2nnjA1 THR 304 HB 0.04 0.08 0.12 -0.04 4.32 4.52 2nnjA1 THR 304 HG23 0.12 0.02 0.03 -0.04 1.22 1.34 2nnjA1 THR 305 H 0.05 0.44 -0.19 -0.55 8.28 8.03 2nnjA1 THR 305 HA 0.14 0.06 0.46 -0.75 4.39 4.29 2nnjA1 THR 305 HB 0.07 0.06 0.12 -0.04 4.32 4.53 2nnjA1 THR 305 HG23 0.05 -0.02 -0.09 -0.04 1.22 1.12 2nnjA1 LEU 306 H 0.08 0.64 -0.16 -0.55 8.37 8.38 2nnjA1 LEU 306 HA 0.11 -0.01 0.41 -0.75 4.35 4.10 2nnjA1 LEU 306 HB2 0.03 0.21 0.17 -0.04 1.64 2.01 2nnjA1 LEU 306 HB3 0.04 -0.07 -0.05 -0.04 1.64 1.52 2nnjA1 LEU 306 HG 0.14 0.09 -0.05 -0.04 1.64 1.78 2nnjA1 LEU 306 HD13 -0.11 0.01 -0.02 -0.04 0.93 0.78 2nnjA1 LEU 306 HD23 0.22 -0.02 -0.04 -0.04 0.89 1.01 2nnjA1 ARG 307 H 0.08 0.53 -0.19 -0.55 8.46 8.33 2nnjA1 ARG 307 HA 0.16 -0.02 0.37 -0.75 4.34 4.09 2nnjA1 ARG 307 HB2 0.07 0.13 0.17 -0.04 1.90 2.22 2nnjA1 ARG 307 HB3 0.14 0.02 -0.12 -0.04 1.80 1.79 2nnjA1 ARG 307 HG2 0.02 -0.08 -0.11 -0.04 1.67 1.47 2nnjA1 ARG 307 HG3 -0.00 0.09 -0.06 -0.04 1.67 1.66 2nnjA1 ARG 307 HD2 -0.11 -0.01 -0.06 -0.04 3.22 3.00 2nnjA1 ARG 307 HD3 -0.07 -0.17 -0.04 -0.04 3.22 2.89 2nnjA1 TYR 308 H 0.22 0.68 -0.07 -0.55 8.29 8.57 2nnjA1 TYR 308 HA 0.04 0.03 0.46 -0.75 4.56 4.34 2nnjA1 TYR 308 HB2 0.07 0.24 0.19 -0.04 3.06 3.51 2nnjA1 TYR 308 HB3 0.06 0.01 0.02 -0.04 2.98 3.03 2nnjA1 TYR 308 HD2 0.04 -0.05 0.02 -0.04 7.15 7.12 2nnjA1 TYR 308 HE2 0.12 0.06 -0.07 -0.04 6.85 6.91 2nnjA1 GLY 309 H 0.17 0.66 -0.23 -0.55 8.43 8.48 2nnjA1 GLY 309 HA2 0.04 -0.01 0.36 -0.51 4.01 3.89 2nnjA1 GLY 309 HA3 0.09 0.07 0.29 -0.51 4.01 3.95 2nnjA1 LEU 310 H 0.11 0.59 -0.14 -0.55 8.37 8.39 2nnjA1 LEU 310 HA 0.05 -0.01 0.37 -0.75 4.35 4.00 2nnjA1 LEU 310 HB2 0.21 0.12 0.09 -0.04 1.64 2.02 2nnjA1 LEU 310 HB3 0.14 -0.05 -0.06 -0.04 1.64 1.62 2nnjA1 LEU 310 HG 0.13 0.10 0.03 -0.04 1.64 1.87 2nnjA1 LEU 310 HD13 0.26 -0.02 -0.09 -0.04 0.93 1.05 2nnjA1 LEU 310 HD23 0.15 -0.01 -0.07 -0.04 0.89 0.91 2nnjA1 LEU 311 H -0.05 0.52 -0.33 -0.55 8.37 7.96 2nnjA1 LEU 311 HA -0.65 -0.01 0.39 -0.75 4.35 3.33 2nnjA1 LEU 311 HB2 -0.98 -0.00 0.06 -0.04 1.64 0.67 2nnjA1 LEU 311 HB3 -0.15 0.18 0.19 -0.04 1.64 1.82 2nnjA1 LEU 311 HG -0.17 -0.03 -0.33 -0.04 1.64 1.07 2nnjA1 LEU 311 HD13 -0.51 -0.02 -0.07 -0.04 0.93 0.29 2nnjA1 LEU 311 HD23 -0.21 0.04 0.01 -0.04 0.89 0.69 2nnjA1 LEU 312 H -0.11 0.64 -0.09 -0.55 8.37 8.27 2nnjA1 LEU 312 HA -0.24 0.02 0.43 -0.75 4.35 3.80 2nnjA1 LEU 312 HB2 -0.47 0.09 0.09 -0.04 1.64 1.31 2nnjA1 LEU 312 HB3 -1.51 -0.09 0.01 -0.04 1.64 0.01 2nnjA1 LEU 312 HG -0.04 0.13 0.05 -0.04 1.64 1.74 2nnjA1 LEU 312 HD13 -0.30 -0.02 -0.09 -0.04 0.93 0.48 2nnjA1 LEU 312 HD23 -0.68 -0.01 -0.04 -0.04 0.89 0.12 2nnjA1 LEU 313 H -0.09 0.48 -0.28 -0.55 8.37 7.92 2nnjA1 LEU 313 HA 0.04 0.02 0.49 -0.75 4.35 4.15 2nnjA1 LEU 313 HB2 0.01 0.09 0.10 -0.04 1.64 1.79 2nnjA1 LEU 313 HB3 0.04 -0.07 -0.01 -0.04 1.64 1.56 2nnjA1 LEU 313 HG 0.03 0.21 -0.04 -0.04 1.64 1.80 2nnjA1 LEU 313 HD13 0.08 -0.03 -0.12 -0.04 0.93 0.82 2nnjA1 LEU 313 HD23 0.13 -0.03 -0.09 -0.04 0.89 0.85 2nnjA1 LEU 314 H -0.11 0.54 -0.23 -0.55 8.37 8.02 2nnjA1 LEU 314 HA -0.07 -0.00 0.32 -0.75 4.35 3.85 2nnjA1 LEU 314 HB2 -0.16 0.27 0.17 -0.04 1.64 1.87 2nnjA1 LEU 314 HB3 -0.18 0.07 0.03 -0.04 1.64 1.52 2nnjA1 LEU 314 HG -0.11 -0.05 -0.13 -0.04 1.64 1.30 2nnjA1 LEU 314 HD13 -0.11 -0.00 -0.05 -0.04 0.93 0.72 2nnjA1 LEU 314 HD23 -0.08 -0.01 -0.26 -0.04 0.89 0.50 2nnjA1 LYS 315 H -0.15 0.50 -0.19 -0.55 8.42 8.03 2nnjA1 LYS 315 HA -0.17 -0.00 0.46 -0.75 4.32 3.85 2nnjA1 LYS 315 HB2 -0.18 0.03 0.06 -0.04 1.87 1.73 2nnjA1 LYS 315 HB3 -0.19 0.05 0.08 -0.04 1.79 1.70 2nnjA1 LYS 315 HG2 -0.22 -0.05 -0.02 -0.04 1.46 1.12 2nnjA1 LYS 315 HG3 -0.62 -0.07 -0.07 -0.04 1.46 0.66 2nnjA1 LYS 315 HD2 -0.17 -0.06 0.15 -0.04 1.69 1.56 2nnjA1 LYS 315 HD3 -0.13 0.06 0.05 -0.04 1.68 1.62 2nnjA1 LYS 315 HE2 -0.08 -0.09 0.07 -0.04 2.99 2.85 2nnjA1 LYS 315 HE3 -0.17 -0.13 0.06 -0.04 2.99 2.71 2nnjA1 HIS 316 H 0.00 0.30 -0.59 -0.55 8.41 7.57 2nnjA1 HIS 316 HA 0.01 0.14 0.94 -0.75 4.63 4.96 2nnjA1 HIS 316 HB2 0.05 0.16 0.24 -0.04 3.26 3.67 2nnjA1 HIS 316 HB3 0.13 -0.24 0.14 -0.04 3.20 3.19 2nnjA1 HIS 316 HD2 0.10 -0.10 0.04 -0.04 6.97 6.97 2nnjA1 HIS 316 HE1 -0.13 -0.04 0.00 -0.04 7.75 7.54 2nnjA1 PRO 317 HA 0.04 0.16 0.49 -0.51 4.44 4.61 2nnjA1 PRO 317 HB2 0.02 -0.05 0.05 -0.04 2.28 2.25 2nnjA1 PRO 317 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2nnjA1 PRO 317 HG2 -0.02 -0.03 0.09 -0.04 2.03 2.03 2nnjA1 PRO 317 HG3 -0.02 0.24 0.07 -0.04 2.03 2.27 2nnjA1 PRO 317 HD2 -0.00 -0.03 0.18 -0.04 3.68 3.79 2nnjA1 PRO 317 HD3 -0.07 0.45 -0.36 -0.04 3.65 3.63 2nnjA1 GLU 318 H 0.08 0.18 -0.12 -0.55 8.60 8.19 2nnjA1 GLU 318 HA 0.04 0.07 0.44 -0.75 4.29 4.09 2nnjA1 GLU 318 HB2 0.04 0.01 0.06 -0.04 2.09 2.17 2nnjA1 GLU 318 HB3 0.05 0.02 0.11 -0.04 1.99 2.13 2nnjA1 GLU 318 HG2 0.13 0.04 -0.18 -0.04 2.34 2.29 2nnjA1 GLU 318 HG3 0.09 0.03 -0.02 -0.04 2.34 2.39 2nnjA1 VAL 319 H 0.18 0.20 -0.26 -0.55 8.24 7.80 2nnjA1 VAL 319 HA 0.27 0.02 0.44 -0.75 4.13 4.10 2nnjA1 VAL 319 HB 0.27 0.26 0.15 -0.04 2.12 2.75 2nnjA1 VAL 319 HG13 0.28 -0.01 -0.16 -0.04 0.97 1.05 2nnjA1 VAL 319 HG23 0.20 -0.02 0.01 -0.04 0.95 1.10 2nnjA1 THR 320 H 0.13 0.50 -0.03 -0.55 8.28 8.34 2nnjA1 THR 320 HA 0.13 -0.01 0.41 -0.75 4.39 4.16 2nnjA1 THR 320 HB 0.06 0.08 0.19 -0.04 4.32 4.61 2nnjA1 THR 320 HG23 0.06 -0.02 -0.03 -0.04 1.22 1.19 2nnjA1 ALA 321 H 0.06 0.54 -0.19 -0.55 8.40 8.27 2nnjA1 ALA 321 HA 0.03 0.05 0.41 -0.75 4.34 4.07 2nnjA1 ALA 321 HB3 0.01 0.03 0.11 -0.04 1.41 1.53 2nnjA1 LYS 322 H -0.01 0.46 -0.11 -0.55 8.42 8.20 2nnjA1 LYS 322 HA -0.11 0.01 0.42 -0.75 4.32 3.89 2nnjA1 LYS 322 HB2 -0.50 0.11 0.11 -0.04 1.87 1.54 2nnjA1 LYS 322 HB3 -0.71 -0.07 0.05 -0.04 1.79 1.02 2nnjA1 LYS 322 HG2 -0.20 -0.05 0.05 -0.04 1.46 1.21 2nnjA1 LYS 322 HG3 -0.12 0.31 0.16 -0.04 1.46 1.77 2nnjA1 LYS 322 HD2 -0.42 -0.01 -0.01 -0.04 1.69 1.21 2nnjA1 LYS 322 HD3 -0.46 -0.04 -0.00 -0.04 1.68 1.14 2nnjA1 LYS 322 HE2 -0.08 -0.02 -0.01 -0.04 2.99 2.83 2nnjA1 LYS 322 HE3 -0.03 0.03 -0.07 -0.04 2.99 2.88 2nnjA1 VAL 323 H 0.13 0.50 -0.26 -0.55 8.24 8.06 2nnjA1 VAL 323 HA 0.21 -0.07 0.46 -0.75 4.13 3.97 2nnjA1 VAL 323 HB 0.13 0.22 0.17 -0.04 2.12 2.60 2nnjA1 VAL 323 HG13 0.08 -0.02 -0.13 -0.04 0.97 0.86 2nnjA1 VAL 323 HG23 0.29 0.02 -0.02 -0.04 0.95 1.20 2nnjA1 GLN 324 H 0.07 0.66 0.01 -0.55 8.47 8.65 2nnjA1 GLN 324 HA 0.04 0.04 0.42 -0.75 4.36 4.11 2nnjA1 GLN 324 HB2 0.04 0.07 0.16 -0.04 2.15 2.38 2nnjA1 GLN 324 HB3 0.03 -0.02 0.06 -0.04 2.02 2.05 2nnjA1 GLN 324 HG2 0.05 0.23 0.09 -0.04 2.40 2.73 2nnjA1 GLN 324 HG3 0.06 -0.00 0.12 -0.04 2.39 2.53 2nnjA1 GLN 324 HE21 0.07 -0.17 0.11 -0.04 6.97 6.94 2nnjA1 GLN 324 HE22 0.07 0.44 0.23 -0.04 7.69 8.39 2nnjA1 GLU 325 H 0.03 0.37 -0.40 -0.55 8.60 8.05 2nnjA1 GLU 325 HA 0.03 0.05 0.54 -0.75 4.29 4.15 2nnjA1 GLU 325 HB2 -0.01 0.09 0.11 -0.04 2.09 2.24 2nnjA1 GLU 325 HB3 -0.02 0.11 0.18 -0.04 1.99 2.22 2nnjA1 GLU 325 HG2 0.01 -0.05 0.01 -0.04 2.34 2.26 2nnjA1 GLU 325 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 2nnjA1 GLU 326 H 0.06 0.55 -0.02 -0.55 8.60 8.64 2nnjA1 GLU 326 HA 0.14 0.01 0.49 -0.75 4.29 4.18 2nnjA1 GLU 326 HB2 0.11 0.16 0.25 -0.04 2.09 2.57 2nnjA1 GLU 326 HB3 0.13 0.07 0.16 -0.04 1.99 2.31 2nnjA1 GLU 326 HG2 0.15 0.04 0.10 -0.04 2.34 2.59 2nnjA1 GLU 326 HG3 0.16 0.03 0.14 -0.04 2.34 2.63 2nnjA1 ILE 327 H 0.07 0.58 -0.16 -0.55 8.25 8.19 2nnjA1 ILE 327 HA 0.06 -0.05 0.38 -0.75 4.18 3.81 2nnjA1 ILE 327 HB 0.03 0.16 0.14 -0.04 1.89 2.18 2nnjA1 ILE 327 HG12 -0.01 -0.12 0.01 -0.04 1.49 1.33 2nnjA1 ILE 327 HG13 0.04 0.22 0.03 -0.04 1.21 1.46 2nnjA1 ILE 327 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 2nnjA1 ILE 327 HD13 -0.00 0.03 -0.07 -0.04 0.88 0.80 2nnjA1 ASP 328 H 0.05 0.49 -0.23 -0.55 8.40 8.17 2nnjA1 ASP 328 HA 0.04 0.02 0.40 -0.75 4.63 4.34 2nnjA1 ASP 328 HB2 0.04 0.20 0.22 -0.04 2.71 3.12 2nnjA1 ASP 328 HB3 0.06 0.06 0.15 -0.04 2.70 2.93 2nnjA1 HIS 329 H 0.16 0.47 -0.20 -0.55 8.41 8.29 2nnjA1 HIS 329 HA 0.02 0.00 0.44 -0.75 4.63 4.34 2nnjA1 HIS 329 HB2 0.02 -0.04 0.11 -0.04 3.26 3.32 2nnjA1 HIS 329 HB3 0.03 0.09 0.22 -0.04 3.20 3.50 2nnjA1 HIS 329 HD2 0.04 -0.00 0.04 -0.04 6.97 6.99 2nnjA1 HIS 329 HE1 0.00 -0.05 -0.00 -0.04 7.75 7.66 2nnjA1 VAL 330 H 0.01 0.54 0.03 -0.55 8.24 8.27 2nnjA1 VAL 330 HA -0.26 0.09 0.66 -0.75 4.13 3.87 2nnjA1 VAL 330 HB 0.03 0.02 0.08 -0.04 2.12 2.21 2nnjA1 VAL 330 HG13 0.03 -0.02 -0.04 -0.04 0.97 0.89 2nnjA1 VAL 330 HG23 -0.10 0.02 0.02 -0.04 0.95 0.86 2nnjA1 ILE 331 H 0.02 0.57 0.07 -0.55 8.25 8.36 2nnjA1 ILE 331 HA 0.02 0.10 0.90 -0.75 4.18 4.45 2nnjA1 ILE 331 HB 0.03 0.19 0.09 -0.04 1.89 2.16 2nnjA1 ILE 331 HG12 0.07 -0.11 -0.10 -0.04 1.49 1.31 2nnjA1 ILE 331 HG13 0.06 -0.09 -0.15 -0.04 1.21 0.99 2nnjA1 ILE 331 HG23 0.04 -0.03 -0.21 -0.04 0.93 0.68 2nnjA1 ILE 331 HD13 0.06 -0.02 -0.02 -0.04 0.88 0.85 2nnjA1 GLY 332 H 0.03 0.37 0.16 -0.55 8.43 8.45 2nnjA1 GLY 332 HA2 0.04 0.17 0.41 -0.51 4.01 4.12 2nnjA1 GLY 332 HA3 0.06 -0.01 0.66 -0.51 4.01 4.21 2nnjA1 ARG 333 H 0.05 0.03 0.21 -0.55 8.46 8.20 2nnjA1 ARG 333 HA -0.07 0.33 0.93 -0.75 4.34 4.78 2nnjA1 ARG 333 HB2 -0.31 -0.05 0.03 -0.04 1.90 1.53 2nnjA1 ARG 333 HB3 -0.19 0.06 0.12 -0.04 1.80 1.75 2nnjA1 ARG 333 HG2 -0.04 0.12 -0.09 -0.04 1.67 1.62 2nnjA1 ARG 333 HG3 -0.01 -0.09 -0.08 -0.04 1.67 1.44 2nnjA1 ARG 333 HD2 -0.04 -0.04 0.00 -0.04 3.22 3.11 2nnjA1 ARG 333 HD3 -0.06 0.03 0.00 -0.04 3.22 3.15 2nnjA1 HIS 334 H 0.11 0.05 0.10 -0.55 8.41 8.13 2nnjA1 HIS 334 HA 0.01 0.27 0.93 -0.75 4.63 5.08 2nnjA1 HIS 334 HB2 0.01 0.01 0.06 -0.04 3.26 3.30 2nnjA1 HIS 334 HB3 0.01 -0.01 0.15 -0.04 3.20 3.31 2nnjA1 HIS 334 HD2 0.01 0.01 0.00 -0.04 6.97 6.94 2nnjA1 HIS 334 HE1 0.00 0.00 -0.02 -0.04 7.75 7.70 2nnjA1 ARG 335 H 0.05 0.22 -0.23 -0.55 8.46 7.95 2nnjA1 ARG 335 HA 0.05 0.12 0.91 -0.75 4.34 4.67 2nnjA1 ARG 335 HB2 0.06 -0.07 -0.14 -0.04 1.90 1.70 2nnjA1 ARG 335 HB3 0.05 0.18 -0.01 -0.04 1.80 1.97 2nnjA1 ARG 335 HG2 0.04 0.24 -0.12 -0.04 1.67 1.78 2nnjA1 ARG 335 HG3 0.03 -0.07 0.03 -0.04 1.67 1.62 2nnjA1 ARG 335 HD2 0.03 -0.09 -0.03 -0.04 3.22 3.09 2nnjA1 ARG 335 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 2nnjA1 SER 336 H 0.04 0.07 0.07 -0.55 8.46 8.10 2nnjA1 SER 336 HA 0.04 0.14 0.43 -0.75 4.49 4.35 2nnjA1 SER 336 HB2 0.04 -0.07 0.07 -0.04 3.95 3.94 2nnjA1 SER 336 HB3 0.06 0.06 0.03 -0.04 3.93 4.04 2nnjA1 PRO 337 HA 0.07 0.08 0.43 -0.51 4.44 4.50 2nnjA1 PRO 337 HB2 0.03 -0.04 -0.06 -0.04 2.28 2.18 2nnjA1 PRO 337 HB3 0.01 0.08 0.03 -0.04 2.02 2.10 2nnjA1 PRO 337 HG2 0.00 -0.02 0.01 -0.04 2.03 1.99 2nnjA1 PRO 337 HG3 -0.03 0.04 -0.20 -0.04 2.03 1.80 2nnjA1 PRO 337 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 2nnjA1 PRO 337 HD3 0.02 0.28 0.10 -0.04 3.65 4.00 2nnjA1 CYS 338 H 0.15 0.22 0.20 -0.55 8.50 8.52 2nnjA1 CYS 338 HA 0.07 0.18 0.65 -0.75 4.58 4.73 2nnjA1 CYS 338 HB2 0.03 -0.09 0.12 -0.04 2.97 2.99 2nnjA1 CYS 338 HB3 0.05 0.24 -0.19 -0.04 2.97 3.02 2nnjA1 MET 339 H 0.02 0.19 0.13 -0.55 8.47 8.26 2nnjA1 MET 339 HA -0.14 0.12 0.37 -0.75 4.52 4.12 2nnjA1 MET 339 HB2 -0.06 -0.01 0.08 -0.04 2.15 2.13 2nnjA1 MET 339 HB3 -0.13 0.05 0.05 -0.04 2.03 1.96 2nnjA1 MET 339 HG2 -0.03 -0.02 0.08 -0.04 2.63 2.61 2nnjA1 MET 339 HG3 -0.08 0.02 0.04 -0.04 2.56 2.50 2nnjA1 MET 339 HE3 -0.26 0.01 0.00 -0.04 2.10 1.81 2nnjA1 GLN 340 H 0.00 0.08 -0.24 -0.55 8.47 7.76 2nnjA1 GLN 340 HA -0.06 0.09 0.43 -0.75 4.36 4.07 2nnjA1 GLN 340 HB2 0.02 -0.01 0.07 -0.04 2.15 2.18 2nnjA1 GLN 340 HB3 0.04 0.02 0.01 -0.04 2.02 2.05 2nnjA1 GLN 340 HG2 0.10 0.07 -0.11 -0.04 2.40 2.41 2nnjA1 GLN 340 HG3 0.06 -0.01 0.03 -0.04 2.39 2.43 2nnjA1 GLN 340 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 2nnjA1 GLN 340 HE22 0.02 -0.00 0.02 -0.04 7.69 7.68 2nnjA1 ASP 341 H 0.06 0.21 -0.29 -0.55 8.40 7.83 2nnjA1 ASP 341 HA 0.20 0.10 0.34 -0.75 4.63 4.52 2nnjA1 ASP 341 HB2 0.27 0.16 0.08 -0.04 2.71 3.18 2nnjA1 ASP 341 HB3 0.20 0.03 -0.05 -0.04 2.70 2.84 2nnjA1 ARG 342 H -0.27 0.27 -0.40 -0.55 8.46 7.51 2nnjA1 ARG 342 HA -0.24 0.05 0.34 -0.75 4.34 3.72 2nnjA1 ARG 342 HB2 -1.69 -0.04 0.08 -0.04 1.90 0.21 2nnjA1 ARG 342 HB3 -0.55 0.14 0.06 -0.04 1.80 1.41 2nnjA1 ARG 342 HG2 -0.41 -0.01 0.00 -0.04 1.67 1.20 2nnjA1 ARG 342 HG3 -0.90 -0.02 0.00 -0.04 1.67 0.72 2nnjA1 ARG 342 HD2 -0.38 0.03 -0.10 -0.04 3.22 2.73 2nnjA1 ARG 342 HD3 -0.37 -0.01 -0.08 -0.04 3.22 2.73 2nnjA1 SER 343 H -0.27 0.34 -0.32 -0.55 8.46 7.67 2nnjA1 SER 343 HA -0.24 0.04 0.41 -0.75 4.49 3.95 2nnjA1 SER 343 HB2 -0.27 -0.04 0.11 -0.04 3.95 3.71 2nnjA1 SER 343 HB3 -0.63 0.12 0.06 -0.04 3.93 3.44 2nnjA1 HIS 344 H -0.15 0.40 -0.38 -0.55 8.41 7.73 2nnjA1 HIS 344 HA 0.01 0.15 0.83 -0.75 4.63 4.87 2nnjA1 HIS 344 HB2 -0.01 0.09 0.09 -0.04 3.26 3.38 2nnjA1 HIS 344 HB3 -0.02 -0.02 0.18 -0.04 3.20 3.30 2nnjA1 HIS 344 HD2 -0.00 0.01 -0.05 -0.04 6.97 6.89 2nnjA1 HIS 344 HE1 -0.02 -0.05 -0.05 -0.04 7.75 7.59 2nnjA1 MET 345 H 0.02 0.33 -0.43 -0.55 8.47 7.84 2nnjA1 MET 345 HA 0.15 0.19 0.92 -0.75 4.52 5.03 2nnjA1 MET 345 HB2 0.24 -0.00 0.13 -0.04 2.15 2.48 2nnjA1 MET 345 HB3 0.22 -0.18 0.13 -0.04 2.03 2.17 2nnjA1 MET 345 HG2 0.15 0.05 -0.12 -0.04 2.63 2.67 2nnjA1 MET 345 HG3 0.16 0.10 -0.36 -0.04 2.56 2.42 2nnjA1 MET 345 HE3 0.08 -0.02 -0.12 -0.04 2.10 2.01 2nnjA1 PRO 346 HA 0.08 0.07 0.47 -0.51 4.44 4.56 2nnjA1 PRO 346 HB2 0.16 0.12 0.05 -0.04 2.28 2.58 2nnjA1 PRO 346 HB3 0.13 -0.05 0.19 -0.04 2.02 2.24 2nnjA1 PRO 346 HG2 0.16 -0.01 0.13 -0.04 2.03 2.26 2nnjA1 PRO 346 HG3 0.12 0.09 0.09 -0.04 2.03 2.28 2nnjA1 PRO 346 HD2 0.14 0.25 0.01 -0.04 3.68 4.04 2nnjA1 PRO 346 HD3 0.09 0.17 -0.19 -0.04 3.65 3.68 2nnjA1 TYR 347 H 0.25 0.18 -0.14 -0.55 8.29 8.02 2nnjA1 TYR 347 HA 0.10 0.15 0.43 -0.75 4.56 4.48 2nnjA1 TYR 347 HB2 0.07 0.07 0.07 -0.04 3.06 3.23 2nnjA1 TYR 347 HB3 0.08 -0.00 0.01 -0.04 2.98 3.03 2nnjA1 TYR 347 HD2 0.05 0.02 -0.19 -0.04 7.15 6.99 2nnjA1 TYR 347 HE2 0.03 0.08 -0.03 -0.04 6.85 6.89 2nnjA1 THR 348 H 0.23 0.15 -0.15 -0.55 8.28 7.97 2nnjA1 THR 348 HA 0.11 0.06 0.40 -0.75 4.39 4.21 2nnjA1 THR 348 HB 0.27 0.12 0.10 -0.04 4.32 4.77 2nnjA1 THR 348 HG23 0.05 0.00 -0.08 -0.04 1.22 1.15 2nnjA1 ASP 349 H 0.11 0.47 -0.20 -0.55 8.40 8.23 2nnjA1 ASP 349 HA 0.07 -0.01 0.40 -0.75 4.63 4.34 2nnjA1 ASP 349 HB2 -0.14 0.17 0.12 -0.04 2.71 2.82 2nnjA1 ASP 349 HB3 -0.21 0.11 0.10 -0.04 2.70 2.67 2nnjA1 ALA 350 H 0.11 0.50 -0.21 -0.55 8.40 8.25 2nnjA1 ALA 350 HA 0.22 0.02 0.45 -0.75 4.34 4.28 2nnjA1 ALA 350 HB3 -0.02 0.10 0.09 -0.04 1.41 1.55 2nnjA1 VAL 351 H -0.12 0.46 -0.24 -0.55 8.24 7.79 2nnjA1 VAL 351 HA -0.14 -0.01 0.42 -0.75 4.13 3.65 2nnjA1 VAL 351 HB -0.01 0.09 0.19 -0.04 2.12 2.36 2nnjA1 VAL 351 HG13 0.14 -0.01 -0.18 -0.04 0.97 0.88 2nnjA1 VAL 351 HG23 -0.29 0.03 -0.01 -0.04 0.95 0.64 2nnjA1 VAL 352 H 0.06 0.66 -0.05 -0.55 8.24 8.36 2nnjA1 VAL 352 HA 0.07 0.02 0.39 -0.75 4.13 3.86 2nnjA1 VAL 352 HB 0.08 0.10 0.14 -0.04 2.12 2.39 2nnjA1 VAL 352 HG13 0.05 -0.02 -0.09 -0.04 0.97 0.87 2nnjA1 VAL 352 HG23 0.14 0.06 -0.02 -0.04 0.95 1.09 2nnjA1 HIS 353 H 0.04 0.61 -0.17 -0.55 8.41 8.34 2nnjA1 HIS 353 HA -0.27 -0.03 0.40 -0.75 4.63 3.98 2nnjA1 HIS 353 HB2 -0.71 0.15 0.18 -0.04 3.26 2.85 2nnjA1 HIS 353 HB3 -2.29 -0.02 -0.03 -0.04 3.20 0.82 2nnjA1 HIS 353 HD2 -2.18 -0.03 0.03 -0.04 6.97 4.74 2nnjA1 HIS 353 HE1 -0.42 -0.05 -0.03 -0.04 7.75 7.21 2nnjA1 GLU 354 H -0.07 0.57 -0.19 -0.55 8.60 8.36 2nnjA1 GLU 354 HA 0.23 0.04 0.43 -0.75 4.29 4.23 2nnjA1 GLU 354 HB2 0.05 0.08 0.04 -0.04 2.09 2.21 2nnjA1 GLU 354 HB3 -0.25 0.08 0.06 -0.04 1.99 1.84 2nnjA1 GLU 354 HG2 -0.82 -0.18 -0.45 -0.04 2.34 0.84 2nnjA1 GLU 354 HG3 -0.60 0.01 -0.16 -0.04 2.34 1.54 2nnjA1 ILE 355 H 0.12 0.48 -0.30 -0.55 8.25 7.99 2nnjA1 ILE 355 HA 0.34 0.03 0.42 -0.75 4.18 4.23 2nnjA1 ILE 355 HB 0.11 0.12 0.17 -0.04 1.89 2.25 2nnjA1 ILE 355 HG12 0.18 -0.03 -0.01 -0.04 1.49 1.59 2nnjA1 ILE 355 HG13 0.33 0.24 0.02 -0.04 1.21 1.76 2nnjA1 ILE 355 HG23 0.07 -0.02 -0.13 -0.04 0.93 0.81 2nnjA1 ILE 355 HD13 0.12 -0.05 -0.08 -0.04 0.88 0.84 2nnjA1 GLN 356 H 0.07 0.44 -0.17 -0.55 8.47 8.26 2nnjA1 GLN 356 HA -0.03 0.02 0.44 -0.75 4.36 4.03 2nnjA1 GLN 356 HB2 0.17 0.13 0.14 -0.04 2.15 2.56 2nnjA1 GLN 356 HB3 -0.18 -0.09 -0.01 -0.04 2.02 1.69 2nnjA1 GLN 356 HG2 -0.05 -0.04 -0.02 -0.04 2.40 2.25 2nnjA1 GLN 356 HG3 0.03 0.18 0.03 -0.04 2.39 2.59 2nnjA1 GLN 356 HE21 -0.96 -0.05 -0.10 -0.04 6.97 5.82 2nnjA1 GLN 356 HE22 -0.38 0.01 -0.06 -0.04 7.69 7.22 2nnjA1 ARG 357 H 0.13 0.53 -0.09 -0.55 8.46 8.48 2nnjA1 ARG 357 HA -0.09 -0.05 0.45 -0.75 4.34 3.90 2nnjA1 ARG 357 HB2 0.29 -0.02 0.10 -0.04 1.90 2.24 2nnjA1 ARG 357 HB3 0.08 0.03 0.12 -0.04 1.80 1.98 2nnjA1 ARG 357 HG2 -0.43 0.08 -0.03 -0.04 1.67 1.25 2nnjA1 ARG 357 HG3 -0.29 -0.14 0.09 -0.04 1.67 1.29 2nnjA1 ARG 357 HD2 -1.95 0.13 0.04 -0.04 3.22 1.39 2nnjA1 ARG 357 HD3 -1.09 -0.10 -0.04 -0.04 3.22 1.95 2nnjA1 TYR 358 H 0.17 0.51 -0.14 -0.55 8.29 8.28 2nnjA1 TYR 358 HA -0.03 0.13 0.39 -0.75 4.56 4.30 2nnjA1 TYR 358 HB2 0.17 -0.02 0.06 -0.04 3.06 3.23 2nnjA1 TYR 358 HB3 0.13 0.03 0.11 -0.04 2.98 3.20 2nnjA1 TYR 358 HD2 -0.08 0.07 -0.37 -0.04 7.15 6.72 2nnjA1 TYR 358 HE2 0.11 0.16 -0.20 -0.04 6.85 6.88 2nnjA1 SER 359 H 0.00 0.53 -0.12 -0.55 8.46 8.32 2nnjA1 SER 359 HA -0.69 0.03 0.32 -0.75 4.49 3.40 2nnjA1 SER 359 HB2 -0.30 -0.07 -0.00 -0.04 3.95 3.54 2nnjA1 SER 359 HB3 -0.34 0.06 0.10 -0.04 3.93 3.71 2nnjA1 ASP 360 H -0.08 0.34 -0.51 -0.55 8.40 7.60 2nnjA1 ASP 360 HA -0.05 -0.05 0.24 -0.75 4.63 4.01 2nnjA1 ASP 360 HB2 0.09 0.28 -0.15 -0.04 2.71 2.88 2nnjA1 ASP 360 HB3 0.03 0.10 -0.28 -0.04 2.70 2.51 2nnjA1 LEU 361 H -0.05 0.10 -0.09 -0.55 8.37 7.78 2nnjA1 LEU 361 HA 0.06 0.19 0.36 -0.75 4.35 4.21 2nnjA1 LEU 361 HB2 -0.01 0.01 0.06 -0.04 1.64 1.66 2nnjA1 LEU 361 HB3 -0.06 -0.05 0.11 -0.04 1.64 1.61 2nnjA1 LEU 361 HG 0.04 -0.00 -0.17 -0.04 1.64 1.46 2nnjA1 LEU 361 HD13 0.07 0.03 0.04 -0.04 0.93 1.03 2nnjA1 LEU 361 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 2nnjA1 VAL 362 H -0.03 0.12 -0.14 -0.55 8.24 7.64 2nnjA1 VAL 362 HA 0.03 0.36 0.90 -0.75 4.13 4.67 2nnjA1 VAL 362 HB -0.00 -0.04 0.22 -0.04 2.12 2.26 2nnjA1 VAL 362 HG13 0.04 0.01 -0.04 -0.04 0.97 0.93 2nnjA1 VAL 362 HG23 0.01 0.02 -0.06 -0.04 0.95 0.88 2nnjA1 PRO 363 HA 0.04 0.00 0.37 -0.51 4.44 4.34 2nnjA1 PRO 363 HB2 0.04 -0.07 -0.04 -0.04 2.28 2.17 2nnjA1 PRO 363 HB3 0.04 0.04 0.06 -0.04 2.02 2.11 2nnjA1 PRO 363 HG2 0.03 -0.03 0.00 -0.04 2.03 1.99 2nnjA1 PRO 363 HG3 0.03 0.42 0.05 -0.04 2.03 2.49 2nnjA1 PRO 363 HD2 0.03 -0.03 0.03 -0.04 3.68 3.67 2nnjA1 PRO 363 HD3 0.04 0.41 -0.18 -0.04 3.65 3.88 2nnjA1 THR 364 H 0.05 0.20 -0.17 -0.55 8.28 7.80 2nnjA1 THR 364 HA 0.11 0.03 0.60 -0.75 4.39 4.37 2nnjA1 THR 364 HB 0.13 -0.00 0.01 -0.04 4.32 4.42 2nnjA1 THR 364 HG23 0.07 -0.03 -0.07 -0.04 1.22 1.14 2nnjA1 GLY 365 H 0.03 0.07 -0.40 -0.55 8.43 7.58 2nnjA1 GLY 365 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 2nnjA1 GLY 365 HA3 0.01 0.16 0.57 -0.51 4.01 4.24 2nnjA1 VAL 366 H 0.07 0.13 0.15 -0.55 8.24 8.04 2nnjA1 VAL 366 HA 0.04 0.14 0.75 -0.75 4.13 4.31 2nnjA1 VAL 366 HB 0.06 0.00 0.11 -0.04 2.12 2.25 2nnjA1 VAL 366 HG13 0.00 0.04 -0.00 -0.04 0.97 0.97 2nnjA1 VAL 366 HG23 0.05 -0.03 -0.02 -0.04 0.95 0.91 2nnjA1 PRO 367 HA 0.05 0.13 0.62 -0.51 4.44 4.73 2nnjA1 PRO 367 HB2 -0.04 0.05 0.06 -0.04 2.28 2.31 2nnjA1 PRO 367 HB3 -0.04 -0.02 0.10 -0.04 2.02 2.03 2nnjA1 PRO 367 HG2 -0.02 0.10 0.14 -0.04 2.03 2.21 2nnjA1 PRO 367 HG3 -0.03 -0.03 0.05 -0.04 2.03 1.99 2nnjA1 PRO 367 HD2 0.01 0.02 0.25 -0.04 3.68 3.92 2nnjA1 PRO 367 HD3 0.01 0.13 0.13 -0.04 3.65 3.88 2nnjA1 HIS 368 H 0.12 0.55 0.41 -0.55 8.41 8.94 2nnjA1 HIS 368 HA -0.10 0.25 0.99 -0.75 4.63 5.01 2nnjA1 HIS 368 HB2 -0.02 -0.14 0.07 -0.04 3.26 3.13 2nnjA1 HIS 368 HB3 -0.04 -0.01 0.11 -0.04 3.20 3.21 2nnjA1 HIS 368 HD2 -0.05 0.37 -0.11 -0.04 6.97 7.13 2nnjA1 HIS 368 HE1 -0.03 -0.14 0.03 -0.04 7.75 7.57 2nnjA1 ALA 369 H -0.04 0.56 -0.05 -0.55 8.40 8.32 2nnjA1 ALA 369 HA -0.06 0.35 0.53 -0.75 4.34 4.40 2nnjA1 ALA 369 HB3 -0.09 -0.02 -0.37 -0.04 1.41 0.88 2nnjA1 VAL 370 H -0.15 0.38 0.08 -0.55 8.24 8.00 2nnjA1 VAL 370 HA -0.30 0.33 0.70 -0.75 4.13 4.11 2nnjA1 VAL 370 HB -0.30 0.02 0.08 -0.04 2.12 1.88 2nnjA1 VAL 370 HG13 -0.75 -0.00 -0.08 -0.04 0.97 0.10 2nnjA1 VAL 370 HG23 -0.15 -0.03 -0.03 -0.04 0.95 0.70 2nnjA1 THR 371 H -0.15 0.51 0.40 -0.55 8.28 8.49 2nnjA1 THR 371 HA -0.08 0.08 0.52 -0.75 4.39 4.16 2nnjA1 THR 371 HB -0.03 -0.08 0.10 -0.04 4.32 4.28 2nnjA1 THR 371 HG23 -0.07 0.00 0.08 -0.04 1.22 1.19 2nnjA1 THR 372 H -0.10 0.29 -0.09 -0.55 8.28 7.83 2nnjA1 THR 372 HA -0.04 0.09 0.54 -0.75 4.39 4.22 2nnjA1 THR 372 HB -0.02 0.08 -0.16 -0.04 4.32 4.18 2nnjA1 THR 372 HG23 -0.03 0.02 -0.21 -0.04 1.22 0.96 2nnjA1 ASP 373 H -0.02 0.10 0.13 -0.55 8.40 8.06 2nnjA1 ASP 373 HA -0.03 0.15 0.52 -0.75 4.63 4.52 2nnjA1 ASP 373 HB2 -0.01 -0.04 0.17 -0.04 2.71 2.79 2nnjA1 ASP 373 HB3 0.00 0.06 -0.07 -0.04 2.70 2.66 2nnjA1 THR 374 H -0.04 0.75 0.33 -0.55 8.28 8.78 2nnjA1 THR 374 HA 0.00 0.10 0.95 -0.75 4.39 4.70 2nnjA1 THR 374 HB -0.14 0.02 0.06 -0.04 4.32 4.22 2nnjA1 THR 374 HG23 0.00 -0.00 -0.18 -0.04 1.22 1.00 2nnjA1 LYS 375 H 0.07 0.14 0.14 -0.55 8.42 8.22 2nnjA1 LYS 375 HA 0.12 0.31 0.80 -0.75 4.32 4.80 2nnjA1 LYS 375 HB2 0.05 -0.03 0.03 -0.04 1.87 1.87 2nnjA1 LYS 375 HB3 0.05 -0.07 0.16 -0.04 1.79 1.89 2nnjA1 LYS 375 HG2 0.02 -0.09 -0.04 -0.04 1.46 1.30 2nnjA1 LYS 375 HG3 0.04 0.08 -0.23 -0.04 1.46 1.31 2nnjA1 LYS 375 HD2 0.05 0.22 -0.13 -0.04 1.69 1.79 2nnjA1 LYS 375 HD3 0.03 -0.10 -0.08 -0.04 1.68 1.49 2nnjA1 LYS 375 HE2 -0.01 -0.11 -0.05 -0.04 2.99 2.79 2nnjA1 LYS 375 HE3 -0.02 0.28 -0.01 -0.04 2.99 3.20 2nnjA1 PHE 376 H 0.29 0.66 0.06 -0.55 8.34 8.80 2nnjA1 PHE 376 HA 0.16 0.11 0.80 -0.75 4.62 4.93 2nnjA1 PHE 376 HB2 0.34 0.01 -0.22 -0.04 3.15 3.25 2nnjA1 PHE 376 HB3 0.31 0.01 0.00 -0.04 3.06 3.33 2nnjA1 PHE 376 HD2 0.28 0.02 -0.16 -0.04 7.28 7.38 2nnjA1 PHE 376 HE2 0.01 -0.03 -0.24 -0.04 7.38 7.08 2nnjA1 PHE 376 HZ 0.12 -0.03 -0.04 -0.04 7.32 7.33 2nnjA1 ARG 377 H -0.30 0.14 0.03 -0.55 8.46 7.77 2nnjA1 ARG 377 HA -0.18 0.02 0.31 -0.75 4.34 3.73 2nnjA1 ARG 377 HB2 0.06 0.20 -0.01 -0.04 1.90 2.11 2nnjA1 ARG 377 HB3 -0.12 -0.04 0.20 -0.04 1.80 1.80 2nnjA1 ARG 377 HG2 -0.23 0.00 0.03 -0.04 1.67 1.43 2nnjA1 ARG 377 HG3 -0.79 -0.04 -0.10 -0.04 1.67 0.70 2nnjA1 ARG 377 HD2 0.27 0.06 -0.08 -0.04 3.22 3.43 2nnjA1 ARG 377 HD3 0.05 0.01 -0.01 -0.04 3.22 3.22 2nnjA1 ASN 378 H -0.35 0.12 0.19 -0.55 8.53 7.94 2nnjA1 ASN 378 HA -0.14 0.16 0.74 -0.75 4.76 4.77 2nnjA1 ASN 378 HB2 -0.29 0.04 0.20 -0.04 2.88 2.79 2nnjA1 ASN 378 HB3 -0.17 -0.03 0.07 -0.04 2.79 2.61 2nnjA1 ASN 378 HD21 -0.13 0.00 0.03 -0.04 7.03 6.88 2nnjA1 ASN 378 HD22 -0.13 -0.01 0.01 -0.04 7.74 7.57 2nnjA1 TYR 379 H 0.04 0.47 -0.36 -0.55 8.29 7.89 2nnjA1 TYR 379 HA 0.06 0.30 0.97 -0.75 4.56 5.13 2nnjA1 TYR 379 HB2 0.18 -0.04 -0.00 -0.04 3.06 3.15 2nnjA1 TYR 379 HB3 0.07 0.14 0.06 -0.04 2.98 3.22 2nnjA1 TYR 379 HD2 0.16 0.14 -0.13 -0.04 7.15 7.29 2nnjA1 TYR 379 HE2 0.08 -0.03 -0.00 -0.04 6.85 6.86 2nnjA1 LEU 380 H 0.19 0.77 0.13 -0.55 8.37 8.91 2nnjA1 LEU 380 HA 0.11 0.15 0.89 -0.75 4.35 4.76 2nnjA1 LEU 380 HB2 0.07 -0.03 -0.15 -0.04 1.64 1.48 2nnjA1 LEU 380 HB3 0.07 0.14 0.01 -0.04 1.64 1.81 2nnjA1 LEU 380 HG 0.04 -0.03 -0.40 -0.04 1.64 1.21 2nnjA1 LEU 380 HD13 0.04 0.01 -0.26 -0.04 0.93 0.68 2nnjA1 LEU 380 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.75 2nnjA1 ILE 381 H 0.07 0.78 0.22 -0.55 8.25 8.77 2nnjA1 ILE 381 HA 0.01 0.21 0.87 -0.75 4.18 4.51 2nnjA1 ILE 381 HB -0.02 -0.07 0.13 -0.04 1.89 1.90 2nnjA1 ILE 381 HG12 0.01 0.05 -0.15 -0.04 1.49 1.37 2nnjA1 ILE 381 HG13 0.14 -0.05 -0.34 -0.04 1.21 0.92 2nnjA1 ILE 381 HG23 -0.05 0.03 -0.11 -0.04 0.93 0.76 2nnjA1 ILE 381 HD13 0.21 -0.01 -0.14 -0.04 0.88 0.89 2nnjA1 PRO 382 HA -0.02 -0.07 0.47 -0.51 4.44 4.31 2nnjA1 PRO 382 HB2 -0.01 0.10 -0.02 -0.04 2.28 2.30 2nnjA1 PRO 382 HB3 -0.00 0.00 0.06 -0.04 2.02 2.04 2nnjA1 PRO 382 HG2 -0.03 0.02 0.03 -0.04 2.03 2.02 2nnjA1 PRO 382 HG3 -0.00 0.05 0.04 -0.04 2.03 2.08 2nnjA1 PRO 382 HD2 -0.02 0.11 0.23 -0.04 3.68 3.96 2nnjA1 PRO 382 HD3 0.01 0.21 0.00 -0.04 3.65 3.83 2nnjA1 LYS 383 H -0.03 -0.00 0.01 -0.55 8.42 7.85 2nnjA1 LYS 383 HA -0.07 0.14 0.08 -0.75 4.32 3.72 2nnjA1 LYS 383 HB2 -0.03 -0.20 -0.03 -0.04 1.87 1.57 2nnjA1 LYS 383 HB3 -0.03 -0.02 0.04 -0.04 1.79 1.74 2nnjA1 LYS 383 HG2 -0.04 0.05 -0.32 -0.04 1.46 1.11 2nnjA1 LYS 383 HG3 -0.05 0.14 -0.40 -0.04 1.46 1.11 2nnjA1 LYS 383 HD2 -0.02 -0.08 0.07 -0.04 1.69 1.62 2nnjA1 LYS 383 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 2nnjA1 LYS 383 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2nnjA1 LYS 383 HE3 -0.02 0.21 0.07 -0.04 2.99 3.21 2nnjA1 GLY 384 H -0.08 0.66 0.15 -0.55 8.43 8.62 2nnjA1 GLY 384 HA2 -0.07 0.01 0.28 -0.51 4.01 3.73 2nnjA1 GLY 384 HA3 -0.05 0.04 0.47 -0.51 4.01 3.96 2nnjA1 THR 385 H -0.07 0.36 -0.29 -0.55 8.28 7.73 2nnjA1 THR 385 HA -0.07 0.06 0.44 -0.75 4.39 4.06 2nnjA1 THR 385 HB -0.08 -0.09 -0.02 -0.04 4.32 4.09 2nnjA1 THR 385 HG23 -0.10 0.04 -0.11 -0.04 1.22 1.01 2nnjA1 THR 386 H -0.09 0.24 0.25 -0.55 8.28 8.14 2nnjA1 THR 386 HA -0.06 0.21 0.70 -0.75 4.39 4.48 2nnjA1 THR 386 HB -0.12 0.04 0.21 -0.04 4.32 4.40 2nnjA1 THR 386 HG23 -0.10 -0.00 -0.07 -0.04 1.22 1.01 2nnjA1 ILE 387 H -0.01 0.70 0.13 -0.55 8.25 8.52 2nnjA1 ILE 387 HA 0.05 0.25 0.85 -0.75 4.18 4.57 2nnjA1 ILE 387 HB 0.11 -0.10 -0.10 -0.04 1.89 1.76 2nnjA1 ILE 387 HG12 -0.01 0.05 -0.28 -0.04 1.49 1.21 2nnjA1 ILE 387 HG13 0.08 -0.02 -0.20 -0.04 1.21 1.03 2nnjA1 ILE 387 HG23 0.10 -0.01 -0.19 -0.04 0.93 0.79 2nnjA1 ILE 387 HD13 0.13 0.02 -0.24 -0.04 0.88 0.75 2nnjA1 MET 388 H 0.02 0.59 0.21 -0.55 8.47 8.73 2nnjA1 MET 388 HA -0.02 0.19 0.82 -0.75 4.52 4.76 2nnjA1 MET 388 HB2 -0.10 0.01 -0.21 -0.04 2.15 1.80 2nnjA1 MET 388 HB3 -0.18 -0.11 0.10 -0.04 2.03 1.81 2nnjA1 MET 388 HG2 0.14 -0.11 -0.11 -0.04 2.63 2.51 2nnjA1 MET 388 HG3 0.04 0.23 -0.03 -0.04 2.56 2.76 2nnjA1 MET 388 HE3 -0.05 0.03 -0.12 -0.04 2.10 1.91 2nnjA1 ALA 389 H -0.10 0.28 0.04 -0.55 8.40 8.07 2nnjA1 ALA 389 HA -0.03 0.11 0.89 -0.75 4.34 4.55 2nnjA1 ALA 389 HB3 -0.25 -0.00 0.06 -0.04 1.41 1.17 2nnjA1 LEU 390 H -0.00 0.68 0.23 -0.55 8.37 8.74 2nnjA1 LEU 390 HA 0.05 0.16 0.51 -0.75 4.35 4.32 2nnjA1 LEU 390 HB2 0.03 -0.08 0.31 -0.04 1.64 1.86 2nnjA1 LEU 390 HB3 0.11 -0.09 0.10 -0.04 1.64 1.72 2nnjA1 LEU 390 HG 0.03 0.16 -0.03 -0.04 1.64 1.75 2nnjA1 LEU 390 HD13 0.36 -0.02 -0.11 -0.04 0.93 1.12 2nnjA1 LEU 390 HD23 0.28 0.01 -0.11 -0.04 0.89 1.03 2nnjA1 LEU 391 H 0.01 0.41 0.16 -0.55 8.37 8.40 2nnjA1 LEU 391 HA -0.01 -0.02 0.34 -0.75 4.35 3.91 2nnjA1 LEU 391 HB2 -0.00 0.14 0.11 -0.04 1.64 1.84 2nnjA1 LEU 391 HB3 -0.03 0.01 0.03 -0.04 1.64 1.61 2nnjA1 LEU 391 HG -0.02 0.16 0.06 -0.04 1.64 1.81 2nnjA1 LEU 391 HD13 -0.02 0.05 0.07 -0.04 0.93 0.98 2nnjA1 LEU 391 HD23 -0.04 -0.02 0.00 -0.04 0.89 0.79 2nnjA1 THR 392 H 0.05 0.55 -0.03 -0.55 8.28 8.29 2nnjA1 THR 392 HA 0.12 0.11 0.36 -0.75 4.39 4.22 2nnjA1 THR 392 HB 0.07 -0.04 0.15 -0.04 4.32 4.45 2nnjA1 THR 392 HG23 0.08 0.03 -0.09 -0.04 1.22 1.20 2nnjA1 SER 393 H 0.02 0.34 -0.37 -0.55 8.46 7.91 2nnjA1 SER 393 HA 0.03 0.13 0.38 -0.75 4.49 4.27 2nnjA1 SER 393 HB2 -0.69 -0.04 0.10 -0.04 3.95 3.27 2nnjA1 SER 393 HB3 -0.32 0.05 0.09 -0.04 3.93 3.71 2nnjA1 VAL 394 H 0.06 0.42 -0.34 -0.55 8.24 7.83 2nnjA1 VAL 394 HA 0.19 -0.06 0.71 -0.75 4.13 4.22 2nnjA1 VAL 394 HB 0.09 0.19 0.15 -0.04 2.12 2.51 2nnjA1 VAL 394 HG13 0.17 0.03 -0.02 -0.04 0.97 1.10 2nnjA1 VAL 394 HG23 0.02 -0.01 -0.16 -0.04 0.95 0.75 2nnjA1 LEU 395 H 0.09 0.49 0.12 -0.55 8.37 8.52 2nnjA1 LEU 395 HA 0.10 0.07 0.43 -0.75 4.35 4.20 2nnjA1 LEU 395 HB2 -0.01 -0.01 0.14 -0.04 1.64 1.71 2nnjA1 LEU 395 HB3 -0.31 0.20 0.02 -0.04 1.64 1.50 2nnjA1 LEU 395 HG -0.15 0.00 0.12 -0.04 1.64 1.57 2nnjA1 LEU 395 HD13 -0.07 0.04 0.02 -0.04 0.93 0.88 2nnjA1 LEU 395 HD23 -0.11 -0.00 -0.09 -0.04 0.89 0.64 2nnjA1 HIS 396 H 0.17 0.14 -0.60 -0.55 8.41 7.57 2nnjA1 HIS 396 HA 0.05 0.32 0.89 -0.75 4.63 5.13 2nnjA1 HIS 396 HB2 0.04 0.05 0.03 -0.04 3.26 3.34 2nnjA1 HIS 396 HB3 0.04 -0.12 0.09 -0.04 3.20 3.17 2nnjA1 HIS 396 HD2 -0.03 0.01 -0.23 -0.04 6.97 6.68 2nnjA1 HIS 396 HE1 -0.10 -0.01 -0.05 -0.04 7.75 7.55 2nnjA1 ASP 397 H 0.28 0.44 -0.34 -0.55 8.40 8.23 2nnjA1 ASP 397 HA 0.14 0.00 0.48 -0.75 4.63 4.50 2nnjA1 ASP 397 HB2 0.34 0.12 0.27 -0.04 2.71 3.39 2nnjA1 ASP 397 HB3 -0.05 0.01 0.18 -0.04 2.70 2.80 2nnjA1 ASP 398 H 0.08 0.11 0.24 -0.55 8.40 8.27 2nnjA1 ASP 398 HA 0.05 0.35 0.33 -0.75 4.63 4.60 2nnjA1 ASP 398 HB2 0.05 -0.04 0.17 -0.04 2.71 2.85 2nnjA1 ASP 398 HB3 0.07 0.08 0.17 -0.04 2.70 2.98 2nnjA1 LYS 399 H -0.07 -0.06 -0.39 -0.55 8.42 7.34 2nnjA1 LYS 399 HA -0.08 0.21 0.73 -0.75 4.32 4.42 2nnjA1 LYS 399 HB2 -0.11 -0.08 0.05 -0.04 1.87 1.69 2nnjA1 LYS 399 HB3 -0.11 0.04 -0.02 -0.04 1.79 1.67 2nnjA1 LYS 399 HG2 -0.02 0.07 -0.07 -0.04 1.46 1.40 2nnjA1 LYS 399 HG3 -0.00 -0.08 -0.08 -0.04 1.46 1.26 2nnjA1 LYS 399 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 2nnjA1 LYS 399 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 2nnjA1 LYS 399 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 2nnjA1 LYS 399 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 2nnjA1 GLU 400 H -0.43 -0.03 -0.08 -0.55 8.60 7.51 2nnjA1 GLU 400 HA -0.64 0.05 0.44 -0.75 4.29 3.38 2nnjA1 GLU 400 HB2 -1.65 -0.13 0.09 -0.04 2.09 0.36 2nnjA1 GLU 400 HB3 -1.29 0.11 0.06 -0.04 1.99 0.82 2nnjA1 GLU 400 HG2 -1.56 -0.11 -0.02 -0.04 2.34 0.62 2nnjA1 GLU 400 HG3 -2.05 0.17 -0.12 -0.04 2.34 0.30 2nnjA1 PHE 401 H -0.29 0.26 -0.42 -0.55 8.34 7.34 2nnjA1 PHE 401 HA -0.26 0.20 0.73 -0.75 4.62 4.54 2nnjA1 PHE 401 HB2 -0.35 0.02 0.02 -0.04 3.15 2.79 2nnjA1 PHE 401 HB3 -1.09 0.04 -0.04 -0.04 3.06 1.93 2nnjA1 PHE 401 HD2 -0.38 0.05 -0.07 -0.04 7.28 6.83 2nnjA1 PHE 401 HE2 -0.43 0.07 -0.06 -0.04 7.38 6.91 2nnjA1 PHE 401 HZ 0.09 -0.18 -0.24 -0.04 7.32 6.95 2nnjA1 PRO 402 HA 0.04 0.12 0.43 -0.51 4.44 4.52 2nnjA1 PRO 402 HB2 0.06 -0.02 -0.01 -0.04 2.28 2.28 2nnjA1 PRO 402 HB3 0.02 -0.05 0.07 -0.04 2.02 2.03 2nnjA1 PRO 402 HG2 -0.02 -0.03 0.01 -0.04 2.03 1.95 2nnjA1 PRO 402 HG3 -0.04 0.10 0.02 -0.04 2.03 2.06 2nnjA1 PRO 402 HD2 0.10 0.07 0.02 -0.04 3.68 3.83 2nnjA1 PRO 402 HD3 -0.09 0.23 -0.35 -0.04 3.65 3.41 2nnjA1 ASN 403 H 0.08 0.06 0.20 -0.55 8.53 8.32 2nnjA1 ASN 403 HA 0.10 -0.06 0.37 -0.75 4.76 4.41 2nnjA1 ASN 403 HB2 0.14 0.25 0.12 -0.04 2.88 3.34 2nnjA1 ASN 403 HB3 0.11 -0.08 0.14 -0.04 2.79 2.92 2nnjA1 ASN 403 HD21 0.03 -0.04 -0.09 -0.04 7.03 6.90 2nnjA1 ASN 403 HD22 0.05 0.10 -0.20 -0.04 7.74 7.64 2nnjA1 PRO 404 HA -0.00 0.19 0.40 -0.51 4.44 4.52 2nnjA1 PRO 404 HB2 0.19 -0.02 0.01 -0.04 2.28 2.42 2nnjA1 PRO 404 HB3 0.09 0.16 -0.12 -0.04 2.02 2.11 2nnjA1 PRO 404 HG2 0.13 -0.06 0.01 -0.04 2.03 2.07 2nnjA1 PRO 404 HG3 0.12 0.08 -0.02 -0.04 2.03 2.17 2nnjA1 PRO 404 HD2 0.09 -0.08 0.22 -0.04 3.68 3.87 2nnjA1 PRO 404 HD3 0.08 0.21 0.17 -0.04 3.65 4.06 2nnjA1 ASN 405 H 0.15 0.00 -0.36 -0.55 8.53 7.77 2nnjA1 ASN 405 HA 0.17 0.24 0.65 -0.75 4.76 5.07 2nnjA1 ASN 405 HB2 0.11 -0.05 -0.01 -0.04 2.88 2.89 2nnjA1 ASN 405 HB3 0.09 -0.01 0.11 -0.04 2.79 2.94 2nnjA1 ASN 405 HD21 0.03 -0.00 -0.02 -0.04 7.03 6.99 2nnjA1 ASN 405 HD22 0.06 -0.03 -0.01 -0.04 7.74 7.72 2nnjA1 ILE 406 H 0.24 0.41 -0.40 -0.55 8.25 7.95 2nnjA1 ILE 406 HA 0.26 0.07 0.74 -0.75 4.18 4.49 2nnjA1 ILE 406 HB 0.15 0.23 0.07 -0.04 1.89 2.30 2nnjA1 ILE 406 HG12 0.13 0.01 -0.07 -0.04 1.49 1.53 2nnjA1 ILE 406 HG13 0.14 -0.14 -0.24 -0.04 1.21 0.93 2nnjA1 ILE 406 HG23 0.08 -0.02 -0.22 -0.04 0.93 0.73 2nnjA1 ILE 406 HD13 0.08 -0.01 -0.02 -0.04 0.88 0.88 2nnjA1 PHE 407 H 0.16 0.12 0.08 -0.55 8.34 8.14 2nnjA1 PHE 407 HA -0.07 0.12 0.54 -0.75 4.62 4.46 2nnjA1 PHE 407 HB2 -1.02 0.05 0.04 -0.04 3.15 2.18 2nnjA1 PHE 407 HB3 -0.50 -0.03 0.15 -0.04 3.06 2.63 2nnjA1 PHE 407 HD2 -0.73 0.02 -0.10 -0.04 7.28 6.44 2nnjA1 PHE 407 HE2 -0.15 -0.03 -0.22 -0.04 7.38 6.93 2nnjA1 PHE 407 HZ -0.08 -0.01 -0.12 -0.04 7.32 7.07 2nnjA1 ASP 408 H -0.34 0.27 0.04 -0.55 8.40 7.83 2nnjA1 ASP 408 HA -0.38 0.13 0.66 -0.75 4.63 4.29 2nnjA1 ASP 408 HB2 -0.21 0.10 -0.34 -0.04 2.71 2.22 2nnjA1 ASP 408 HB3 -0.64 0.11 0.01 -0.04 2.70 2.14 2nnjA1 PRO 409 HA -0.20 0.15 0.28 -0.51 4.44 4.15 2nnjA1 PRO 409 HB2 -0.31 0.02 -0.07 -0.04 2.28 1.88 2nnjA1 PRO 409 HB3 -0.47 0.04 -0.10 -0.04 2.02 1.45 2nnjA1 PRO 409 HG2 -0.16 0.03 0.01 -0.04 2.03 1.87 2nnjA1 PRO 409 HG3 -0.46 0.07 -0.01 -0.04 2.03 1.58 2nnjA1 PRO 409 HD2 -0.18 0.09 0.12 -0.04 3.68 3.66 2nnjA1 PRO 409 HD3 -0.57 0.21 0.02 -0.04 3.65 3.26 2nnjA1 GLY 410 H -0.20 0.08 -0.54 -0.55 8.43 7.22 2nnjA1 GLY 410 HA2 -0.07 0.03 0.31 -0.51 4.01 3.77 2nnjA1 GLY 410 HA3 -0.14 0.04 0.20 -0.51 4.01 3.60 2nnjA1 HIS 411 H -0.23 0.52 -0.34 -0.55 8.41 7.82 2nnjA1 HIS 411 HA -0.15 0.07 0.42 -0.75 4.63 4.22 2nnjA1 HIS 411 HB2 -0.22 0.03 0.06 -0.04 3.26 3.09 2nnjA1 HIS 411 HB3 -0.43 -0.03 0.02 -0.04 3.20 2.73 2nnjA1 HIS 411 HD2 -0.00 -0.04 -0.01 -0.04 6.97 6.87 2nnjA1 HIS 411 HE1 0.00 0.24 0.02 -0.04 7.75 7.97 2nnjA1 PHE 412 H 0.00 0.43 -0.42 -0.55 8.34 7.80 2nnjA1 PHE 412 HA -0.26 0.28 0.82 -0.75 4.62 4.70 2nnjA1 PHE 412 HB2 -0.14 0.05 0.17 -0.04 3.15 3.19 2nnjA1 PHE 412 HB3 -0.53 -0.10 0.22 -0.04 3.06 2.61 2nnjA1 PHE 412 HD2 -0.20 0.06 -0.02 -0.04 7.28 7.08 2nnjA1 PHE 412 HE2 0.03 -0.06 -0.11 -0.04 7.38 7.20 2nnjA1 PHE 412 HZ 0.14 -0.01 -0.09 -0.04 7.32 7.31 2nnjA1 LEU 413 H -0.11 0.58 -0.13 -0.55 8.37 8.16 2nnjA1 LEU 413 HA -0.08 0.17 0.82 -0.75 4.35 4.51 2nnjA1 LEU 413 HB2 -0.03 -0.02 -0.09 -0.04 1.64 1.46 2nnjA1 LEU 413 HB3 -0.01 0.03 -0.08 -0.04 1.64 1.54 2nnjA1 LEU 413 HG 0.08 -0.08 -0.19 -0.04 1.64 1.41 2nnjA1 LEU 413 HD13 0.08 -0.01 -0.33 -0.04 0.93 0.63 2nnjA1 LEU 413 HD23 0.12 -0.02 -0.21 -0.04 0.89 0.74 2nnjA1 ASP 414 H -0.04 0.59 0.17 -0.55 8.40 8.57 2nnjA1 ASP 414 HA -0.06 0.27 0.80 -0.75 4.63 4.89 2nnjA1 ASP 414 HB2 -0.04 -0.07 0.17 -0.04 2.71 2.72 2nnjA1 ASP 414 HB3 -0.06 0.10 -0.00 -0.04 2.70 2.70 2nnjA1 LYS 415 H -0.03 0.00 0.15 -0.55 8.42 7.99 2nnjA1 LYS 415 HA -0.01 0.14 0.36 -0.75 4.32 4.05 2nnjA1 LYS 415 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.85 2nnjA1 LYS 415 HB3 -0.01 0.04 0.09 -0.04 1.79 1.87 2nnjA1 LYS 415 HG2 -0.02 0.02 0.06 -0.04 1.46 1.47 2nnjA1 LYS 415 HG3 -0.03 0.07 0.07 -0.04 1.46 1.53 2nnjA1 LYS 415 HD2 -0.03 0.00 0.21 -0.04 1.69 1.83 2nnjA1 LYS 415 HD3 -0.03 0.02 0.07 -0.04 1.68 1.70 2nnjA1 LYS 415 HE2 -0.04 0.01 0.04 -0.04 2.99 2.96 2nnjA1 LYS 415 HE3 -0.04 0.07 0.05 -0.04 2.99 3.02 2nnjA1 ASN 416 H 0.00 -0.01 -0.37 -0.55 8.53 7.60 2nnjA1 ASN 416 HA 0.01 0.24 0.80 -0.75 4.76 5.06 2nnjA1 ASN 416 HB2 0.01 -0.05 0.01 -0.04 2.88 2.81 2nnjA1 ASN 416 HB3 0.02 0.05 0.13 -0.04 2.79 2.95 2nnjA1 ASN 416 HD21 0.00 0.02 -0.04 -0.04 7.03 6.97 2nnjA1 ASN 416 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.68 2nnjA1 GLY 417 H 0.02 0.55 -0.25 -0.55 8.43 8.20 2nnjA1 GLY 417 HA2 0.07 0.08 0.24 -0.51 4.01 3.88 2nnjA1 GLY 417 HA3 0.06 0.10 0.45 -0.51 4.01 4.11 2nnjA1 ASN 418 H 0.03 -0.09 -0.27 -0.55 8.53 7.65 2nnjA1 ASN 418 HA 0.09 0.17 0.70 -0.75 4.76 4.96 2nnjA1 ASN 418 HB2 0.03 -0.12 -0.02 -0.04 2.88 2.72 2nnjA1 ASN 418 HB3 0.06 0.10 0.01 -0.04 2.79 2.91 2nnjA1 ASN 418 HD21 0.03 0.05 -0.05 -0.04 7.03 7.02 2nnjA1 ASN 418 HD22 0.02 -0.12 -0.07 -0.04 7.74 7.53 2nnjA1 PHE 419 H 0.19 0.10 0.16 -0.55 8.34 8.24 2nnjA1 PHE 419 HA -0.02 0.31 0.56 -0.75 4.62 4.71 2nnjA1 PHE 419 HB2 -0.04 -0.02 0.19 -0.04 3.15 3.24 2nnjA1 PHE 419 HB3 -0.05 -0.06 0.13 -0.04 3.06 3.04 2nnjA1 PHE 419 HD2 -0.11 -0.00 -0.11 -0.04 7.28 7.02 2nnjA1 PHE 419 HE2 -0.46 -0.04 -0.17 -0.04 7.38 6.66 2nnjA1 PHE 419 HZ -1.62 -0.04 -0.06 -0.04 7.32 5.56 2nnjA1 LYS 420 H -0.66 0.61 -0.08 -0.55 8.42 7.74 2nnjA1 LYS 420 HA -0.21 0.05 0.79 -0.75 4.32 4.20 2nnjA1 LYS 420 HB2 -0.16 -0.09 -0.25 -0.04 1.87 1.32 2nnjA1 LYS 420 HB3 -0.26 0.01 -0.29 -0.04 1.79 1.21 2nnjA1 LYS 420 HG2 -0.19 0.13 -0.27 -0.04 1.46 1.08 2nnjA1 LYS 420 HG3 -0.13 -0.06 -0.05 -0.04 1.46 1.17 2nnjA1 LYS 420 HD2 -0.14 -0.02 -0.05 -0.04 1.69 1.44 2nnjA1 LYS 420 HD3 -0.11 -0.14 -0.10 -0.04 1.68 1.30 2nnjA1 LYS 420 HE2 -0.15 0.03 -0.32 -0.04 2.99 2.51 2nnjA1 LYS 420 HE3 -0.20 0.12 -0.09 -0.04 2.99 2.78 2nnjA1 LYS 421 H -0.12 0.10 0.06 -0.55 8.42 7.90 2nnjA1 LYS 421 HA -0.10 0.10 0.50 -0.75 4.32 4.06 2nnjA1 LYS 421 HB2 0.19 0.01 0.03 -0.04 1.87 2.06 2nnjA1 LYS 421 HB3 0.06 -0.03 0.02 -0.04 1.79 1.80 2nnjA1 LYS 421 HG2 0.15 -0.00 -0.19 -0.04 1.46 1.37 2nnjA1 LYS 421 HG3 0.21 0.01 0.06 -0.04 1.46 1.69 2nnjA1 LYS 421 HD2 0.15 -0.00 -0.03 -0.04 1.69 1.76 2nnjA1 LYS 421 HD3 0.11 -0.03 -0.06 -0.04 1.68 1.66 2nnjA1 LYS 421 HE2 0.16 0.00 -0.09 -0.04 2.99 3.02 2nnjA1 LYS 421 HE3 0.20 0.04 -0.02 -0.04 2.99 3.16 2nnjA1 SER 422 H 0.22 0.21 0.17 -0.55 8.46 8.51 2nnjA1 SER 422 HA 0.04 0.17 0.91 -0.75 4.49 4.86 2nnjA1 SER 422 HB2 0.01 0.26 -0.09 -0.04 3.95 4.09 2nnjA1 SER 422 HB3 0.52 0.02 0.05 -0.04 3.93 4.48 2nnjA1 ASP 423 H 0.11 0.22 0.12 -0.55 8.40 8.30 2nnjA1 ASP 423 HA 0.20 0.14 0.47 -0.75 4.63 4.68 2nnjA1 ASP 423 HB2 0.04 -0.01 0.05 -0.04 2.71 2.75 2nnjA1 ASP 423 HB3 0.17 0.01 0.03 -0.04 2.70 2.87 2nnjA1 TYR 424 H 0.37 0.05 -0.30 -0.55 8.29 7.86 2nnjA1 TYR 424 HA 0.15 0.10 0.46 -0.75 4.56 4.52 2nnjA1 TYR 424 HB2 -0.06 0.06 -0.03 -0.04 3.06 2.98 2nnjA1 TYR 424 HB3 0.19 0.19 0.05 -0.04 2.98 3.37 2nnjA1 TYR 424 HD2 -0.23 0.02 0.06 -0.04 7.15 6.96 2nnjA1 TYR 424 HE2 -0.38 -0.03 0.03 -0.04 6.85 6.44 2nnjA1 PHE 425 H 0.50 0.31 -0.65 -0.55 8.34 7.95 2nnjA1 PHE 425 HA 0.31 0.12 0.57 -0.75 4.62 4.87 2nnjA1 PHE 425 HB2 0.54 -0.03 0.08 -0.04 3.15 3.70 2nnjA1 PHE 425 HB3 0.32 0.08 0.22 -0.04 3.06 3.63 2nnjA1 PHE 425 HD2 0.27 0.03 0.02 -0.04 7.28 7.55 2nnjA1 PHE 425 HE2 -0.03 0.09 0.03 -0.04 7.38 7.43 2nnjA1 PHE 425 HZ -0.28 -0.01 -0.01 -0.04 7.32 6.98 2nnjA1 MET 426 H -0.02 0.32 -0.02 -0.55 8.47 8.20 2nnjA1 MET 426 HA -0.04 0.28 0.90 -0.75 4.52 4.91 2nnjA1 MET 426 HB2 0.02 0.04 0.01 -0.04 2.15 2.17 2nnjA1 MET 426 HB3 -0.01 -0.11 0.09 -0.04 2.03 1.95 2nnjA1 MET 426 HG2 0.08 0.10 -0.24 -0.04 2.63 2.54 2nnjA1 MET 426 HG3 0.13 0.02 -0.46 -0.04 2.56 2.22 2nnjA1 MET 426 HE3 0.04 -0.00 -0.11 -0.04 2.10 1.98 2nnjA1 PRO 427 HA -0.26 0.11 0.46 -0.51 4.44 4.24 2nnjA1 PRO 427 HB2 -0.61 0.01 -0.01 -0.04 2.28 1.63 2nnjA1 PRO 427 HB3 -0.46 0.13 -0.02 -0.04 2.02 1.63 2nnjA1 PRO 427 HG2 -1.03 0.00 -0.08 -0.04 2.03 0.89 2nnjA1 PRO 427 HG3 -1.19 0.06 -0.06 -0.04 2.03 0.80 2nnjA1 PRO 427 HD2 -1.14 0.24 -0.36 -0.04 3.68 2.38 2nnjA1 PRO 427 HD3 -1.28 0.10 -0.06 -0.04 3.65 2.37 2nnjA1 PHE 428 H -0.09 0.17 -0.37 -0.55 8.34 7.49 2nnjA1 PHE 428 HA -0.03 0.15 0.73 -0.75 4.62 4.71 2nnjA1 PHE 428 HB2 -0.03 0.12 0.00 -0.04 3.15 3.21 2nnjA1 PHE 428 HB3 0.00 -0.11 0.16 -0.04 3.06 3.07 2nnjA1 PHE 428 HD2 -0.02 0.03 -0.02 -0.04 7.28 7.24 2nnjA1 PHE 428 HE2 0.06 0.01 -0.05 -0.04 7.38 7.35 2nnjA1 PHE 428 HZ 0.01 -0.02 -0.09 -0.04 7.32 7.18 2nnjA1 SER 429 H -0.01 0.34 -0.42 -0.55 8.46 7.83 2nnjA1 SER 429 HA 0.00 0.08 0.29 -0.75 4.49 4.10 2nnjA1 SER 429 HB2 0.06 -0.03 -0.14 -0.04 3.95 3.80 2nnjA1 SER 429 HB3 0.10 0.16 0.28 -0.04 3.93 4.43 2nnjA1 ALA 430 H 0.02 0.30 0.16 -0.55 8.40 8.34 2nnjA1 ALA 430 HA 0.06 0.15 0.59 -0.75 4.34 4.38 2nnjA1 ALA 430 HB3 0.01 0.00 -0.12 -0.04 1.41 1.26 2nnjA1 GLY 431 H 0.04 0.10 0.09 -0.55 8.43 8.12 2nnjA1 GLY 431 HA2 0.04 0.04 0.35 -0.51 4.01 3.93 2nnjA1 GLY 431 HA3 0.05 0.31 0.66 -0.51 4.01 4.52 2nnjA1 LYS 432 H 0.13 0.28 0.21 -0.55 8.42 8.48 2nnjA1 LYS 432 HA 0.15 0.06 0.40 -0.75 4.32 4.18 2nnjA1 LYS 432 HB2 0.25 0.13 0.05 -0.04 1.87 2.26 2nnjA1 LYS 432 HB3 0.35 -0.00 0.08 -0.04 1.79 2.18 2nnjA1 LYS 432 HG2 0.11 -0.01 -0.01 -0.04 1.46 1.51 2nnjA1 LYS 432 HG3 0.12 -0.02 -0.01 -0.04 1.46 1.51 2nnjA1 LYS 432 HD2 0.16 0.03 -0.22 -0.04 1.69 1.62 2nnjA1 LYS 432 HD3 0.17 0.01 -0.03 -0.04 1.68 1.80 2nnjA1 LYS 432 HE2 0.07 0.02 -0.03 -0.04 2.99 3.02 2nnjA1 LYS 432 HE3 0.08 -0.08 -0.06 -0.04 2.99 2.89 2nnjA1 ARG 433 H 0.19 0.12 -0.36 -0.55 8.46 7.87 2nnjA1 ARG 433 HA 0.39 0.23 0.90 -0.75 4.34 5.11 2nnjA1 ARG 433 HB2 -0.03 0.01 -0.04 -0.04 1.90 1.80 2nnjA1 ARG 433 HB3 0.10 0.01 0.01 -0.04 1.80 1.88 2nnjA1 ARG 433 HG2 -0.16 -0.03 0.03 -0.04 1.67 1.46 2nnjA1 ARG 433 HG3 0.13 -0.03 0.09 -0.04 1.67 1.82 2nnjA1 ARG 433 HD2 -0.97 0.02 -0.00 -0.04 3.22 2.22 2nnjA1 ARG 433 HD3 -0.71 0.08 -0.14 -0.04 3.22 2.41 2nnjA1 ILE 434 H 0.14 0.21 -0.46 -0.55 8.25 7.59 2nnjA1 ILE 434 HA 0.12 0.07 0.22 -0.75 4.18 3.84 2nnjA1 ILE 434 HB 0.09 -0.09 -0.20 -0.04 1.89 1.65 2nnjA1 ILE 434 HG12 0.06 -0.03 -0.15 -0.04 1.49 1.33 2nnjA1 ILE 434 HG13 0.13 0.20 -0.38 -0.04 1.21 1.11 2nnjA1 ILE 434 HG23 0.06 0.01 -0.18 -0.04 0.93 0.77 2nnjA1 ILE 434 HD13 0.08 -0.05 -0.07 -0.04 0.88 0.80 2nnjA1 CYS 435 H 0.14 0.57 0.23 -0.55 8.50 8.89 2nnjA1 CYS 435 HA 0.10 0.04 0.40 -0.75 4.58 4.37 2nnjA1 CYS 435 HB2 0.28 0.14 0.19 -0.04 2.97 3.55 2nnjA1 CYS 435 HB3 0.02 -0.07 0.13 -0.04 2.97 3.01 2nnjA1 ALA 436 H 0.07 0.16 0.14 -0.55 8.40 8.22 2nnjA1 ALA 436 HA 0.02 0.19 0.48 -0.75 4.34 4.28 2nnjA1 ALA 436 HB3 0.06 0.02 0.05 -0.04 1.41 1.51 2nnjA1 GLY 437 H -0.01 0.07 -0.45 -0.55 8.43 7.49 2nnjA1 GLY 437 HA2 -0.06 0.26 0.84 -0.51 4.01 4.53 2nnjA1 GLY 437 HA3 -0.04 0.06 0.28 -0.51 4.01 3.79 2nnjA1 GLU 438 H -0.16 0.46 -0.24 -0.55 8.60 8.11 2nnjA1 GLU 438 HA -0.65 0.06 0.35 -0.75 4.29 3.29 2nnjA1 GLU 438 HB2 -0.52 0.12 0.06 -0.04 2.09 1.71 2nnjA1 GLU 438 HB3 -0.31 0.05 0.04 -0.04 1.99 1.72 2nnjA1 GLU 438 HG2 -0.60 -0.05 -0.32 -0.04 2.34 1.33 2nnjA1 GLU 438 HG3 -2.34 -0.02 -0.00 -0.04 2.34 -0.07 2nnjA1 GLY 439 H -0.16 0.20 -0.18 -0.55 8.43 7.74 2nnjA1 GLY 439 HA2 -0.14 0.09 0.40 -0.51 4.01 3.84 2nnjA1 GLY 439 HA3 -0.11 0.10 0.25 -0.51 4.01 3.73 2nnjA1 LEU 440 H -0.09 0.15 -0.27 -0.55 8.37 7.61 2nnjA1 LEU 440 HA -0.08 0.01 0.39 -0.75 4.35 3.92 2nnjA1 LEU 440 HB2 -0.07 0.06 0.07 -0.04 1.64 1.66 2nnjA1 LEU 440 HB3 -0.06 0.13 0.10 -0.04 1.64 1.77 2nnjA1 LEU 440 HG -0.05 0.01 -0.20 -0.04 1.64 1.36 2nnjA1 LEU 440 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.78 2nnjA1 LEU 440 HD23 -0.09 0.02 -0.05 -0.04 0.89 0.73 2nnjA1 ALA 441 H -0.05 0.50 -0.19 -0.55 8.40 8.12 2nnjA1 ALA 441 HA 0.06 0.04 0.40 -0.75 4.34 4.08 2nnjA1 ALA 441 HB3 0.19 0.04 0.07 -0.04 1.41 1.67 2nnjA1 ARG 442 H -0.02 0.64 -0.05 -0.55 8.46 8.47 2nnjA1 ARG 442 HA 0.12 0.04 0.41 -0.75 4.34 4.15 2nnjA1 ARG 442 HB2 -0.06 0.08 0.10 -0.04 1.90 1.99 2nnjA1 ARG 442 HB3 -0.01 -0.04 0.02 -0.04 1.80 1.72 2nnjA1 ARG 442 HG2 0.30 -0.05 0.01 -0.04 1.67 1.90 2nnjA1 ARG 442 HG3 -0.16 0.16 0.03 -0.04 1.67 1.66 2nnjA1 ARG 442 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2nnjA1 ARG 442 HD3 0.26 0.01 -0.03 -0.04 3.22 3.42 2nnjA1 MET 443 H -0.03 0.39 -0.44 -0.55 8.47 7.84 2nnjA1 MET 443 HA -0.01 -0.01 0.47 -0.75 4.52 4.22 2nnjA1 MET 443 HB2 -0.07 0.09 0.10 -0.04 2.15 2.22 2nnjA1 MET 443 HB3 -0.08 0.17 0.17 -0.04 2.03 2.25 2nnjA1 MET 443 HG2 -0.10 0.01 -0.18 -0.04 2.63 2.31 2nnjA1 MET 443 HG3 -0.06 -0.09 0.02 -0.04 2.56 2.39 2nnjA1 MET 443 HE3 -0.09 -0.01 -0.01 -0.04 2.10 1.95 2nnjA1 GLU 444 H -0.06 0.67 -0.02 -0.55 8.60 8.64 2nnjA1 GLU 444 HA -0.51 -0.02 0.40 -0.75 4.29 3.41 2nnjA1 GLU 444 HB2 0.03 0.15 0.19 -0.04 2.09 2.42 2nnjA1 GLU 444 HB3 0.08 -0.04 -0.01 -0.04 1.99 1.98 2nnjA1 GLU 444 HG2 -0.22 -0.08 0.02 -0.04 2.34 2.02 2nnjA1 GLU 444 HG3 -0.07 0.16 0.05 -0.04 2.34 2.44 2nnjA1 LEU 445 H 0.06 0.50 -0.22 -0.55 8.37 8.15 2nnjA1 LEU 445 HA 0.15 0.05 0.38 -0.75 4.35 4.18 2nnjA1 LEU 445 HB2 0.11 0.05 0.11 -0.04 1.64 1.86 2nnjA1 LEU 445 HB3 0.11 -0.01 -0.03 -0.04 1.64 1.66 2nnjA1 LEU 445 HG 0.12 0.25 0.04 -0.04 1.64 2.01 2nnjA1 LEU 445 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.89 2nnjA1 LEU 445 HD23 0.12 -0.01 -0.08 -0.04 0.89 0.88 2nnjA1 PHE 446 H 0.17 0.51 -0.14 -0.55 8.34 8.33 2nnjA1 PHE 446 HA 0.01 0.03 0.35 -0.75 4.62 4.27 2nnjA1 PHE 446 HB2 -0.03 0.06 0.12 -0.04 3.15 3.26 2nnjA1 PHE 446 HB3 -0.05 0.01 0.14 -0.04 3.06 3.13 2nnjA1 PHE 446 HD2 -0.03 0.01 -0.18 -0.04 7.28 7.03 2nnjA1 PHE 446 HE2 -0.00 0.05 -0.12 -0.04 7.38 7.26 2nnjA1 PHE 446 HZ 0.01 0.02 -0.24 -0.04 7.32 7.07 2nnjA1 LEU 447 H 0.05 0.62 -0.14 -0.55 8.37 8.35 2nnjA1 LEU 447 HA -0.10 0.01 0.36 -0.75 4.35 3.87 2nnjA1 LEU 447 HB2 -0.24 0.12 0.05 -0.04 1.64 1.52 2nnjA1 LEU 447 HB3 -0.11 -0.01 -0.11 -0.04 1.64 1.37 2nnjA1 LEU 447 HG 0.12 0.02 -0.03 -0.04 1.64 1.71 2nnjA1 LEU 447 HD13 -0.07 -0.04 -0.10 -0.04 0.93 0.68 2nnjA1 LEU 447 HD23 0.11 -0.03 -0.28 -0.04 0.89 0.65 2nnjA1 PHE 448 H -0.13 0.67 -0.09 -0.55 8.34 8.24 2nnjA1 PHE 448 HA 0.02 0.02 0.48 -0.75 4.62 4.38 2nnjA1 PHE 448 HB2 0.03 0.14 0.14 -0.04 3.15 3.41 2nnjA1 PHE 448 HB3 0.02 -0.05 -0.02 -0.04 3.06 2.98 2nnjA1 PHE 448 HD2 0.03 0.00 -0.04 -0.04 7.28 7.23 2nnjA1 PHE 448 HE2 0.03 -0.05 -0.22 -0.04 7.38 7.10 2nnjA1 PHE 448 HZ 0.04 -0.01 -0.19 -0.04 7.32 7.12 2nnjA1 LEU 449 H 0.10 0.55 -0.16 -0.55 8.37 8.31 2nnjA1 LEU 449 HA 0.10 0.04 0.44 -0.75 4.35 4.18 2nnjA1 LEU 449 HB2 0.00 0.14 0.12 -0.04 1.64 1.86 2nnjA1 LEU 449 HB3 0.04 -0.05 -0.03 -0.04 1.64 1.56 2nnjA1 LEU 449 HG 0.12 0.03 0.07 -0.04 1.64 1.82 2nnjA1 LEU 449 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 2nnjA1 LEU 449 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.90 2nnjA1 THR 450 H -0.18 0.52 -0.13 -0.55 8.28 7.95 2nnjA1 THR 450 HA -0.09 0.04 0.42 -0.75 4.39 4.01 2nnjA1 THR 450 HB -0.20 -0.03 -0.02 -0.04 4.32 4.03 2nnjA1 THR 450 HG23 -0.75 0.01 0.01 -0.04 1.22 0.45 2nnjA1 THR 451 H -0.00 0.52 -0.16 -0.55 8.28 8.10 2nnjA1 THR 451 HA 0.03 0.06 0.42 -0.75 4.39 4.14 2nnjA1 THR 451 HB 0.13 0.05 0.10 -0.04 4.32 4.56 2nnjA1 THR 451 HG23 0.08 -0.03 -0.10 -0.04 1.22 1.13 2nnjA1 ILE 452 H 0.11 0.45 -0.25 -0.55 8.25 8.01 2nnjA1 ILE 452 HA 0.26 0.02 0.46 -0.75 4.18 4.17 2nnjA1 ILE 452 HB 0.15 0.09 0.16 -0.04 1.89 2.25 2nnjA1 ILE 452 HG12 0.05 -0.08 -0.03 -0.04 1.49 1.39 2nnjA1 ILE 452 HG13 0.12 0.10 0.08 -0.04 1.21 1.46 2nnjA1 ILE 452 HG23 0.28 -0.01 -0.21 -0.04 0.93 0.94 2nnjA1 ILE 452 HD13 0.04 -0.03 -0.10 -0.04 0.88 0.75 2nnjA1 LEU 453 H 0.10 0.53 -0.10 -0.55 8.37 8.35 2nnjA1 LEU 453 HA 0.15 0.19 0.40 -0.75 4.35 4.33 2nnjA1 LEU 453 HB2 0.05 0.04 0.09 -0.04 1.64 1.79 2nnjA1 LEU 453 HB3 0.07 -0.06 0.10 -0.04 1.64 1.71 2nnjA1 LEU 453 HG 0.10 0.13 0.08 -0.04 1.64 1.91 2nnjA1 LEU 453 HD13 0.08 -0.03 -0.03 -0.04 0.93 0.91 2nnjA1 LEU 453 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 2nnjA1 GLN 454 H 0.04 0.24 -0.58 -0.55 8.47 7.63 2nnjA1 GLN 454 HA 0.00 0.02 0.55 -0.75 4.36 4.18 2nnjA1 GLN 454 HB2 -0.00 0.02 0.10 -0.04 2.15 2.22 2nnjA1 GLN 454 HB3 -0.00 0.08 0.12 -0.04 2.02 2.17 2nnjA1 GLN 454 HG2 -0.04 -0.03 -0.12 -0.04 2.40 2.17 2nnjA1 GLN 454 HG3 -0.01 0.02 0.07 -0.04 2.39 2.43 2nnjA1 GLN 454 HE21 0.01 0.40 -0.04 -0.04 6.97 7.30 2nnjA1 GLN 454 HE22 0.00 0.22 -0.03 -0.04 7.69 7.84 2nnjA1 ASN 455 H -0.01 0.32 -0.21 -0.55 8.53 8.10 2nnjA1 ASN 455 HA -0.22 0.14 0.87 -0.75 4.76 4.79 2nnjA1 ASN 455 HB2 -0.27 0.11 0.13 -0.04 2.88 2.81 2nnjA1 ASN 455 HB3 -0.73 -0.09 0.09 -0.04 2.79 2.02 2nnjA1 ASN 455 HD21 -0.03 -0.11 -0.03 -0.04 7.03 6.81 2nnjA1 ASN 455 HD22 -0.02 0.55 0.14 -0.04 7.74 8.37 2nnjA1 PHE 456 H 0.12 0.37 0.02 -0.55 8.34 8.30 2nnjA1 PHE 456 HA 0.06 0.18 0.80 -0.75 4.62 4.90 2nnjA1 PHE 456 HB2 0.19 -0.00 -0.16 -0.04 3.15 3.14 2nnjA1 PHE 456 HB3 0.20 0.02 -0.12 -0.04 3.06 3.12 2nnjA1 PHE 456 HD2 0.09 0.02 -0.39 -0.04 7.28 6.96 2nnjA1 PHE 456 HE2 -0.01 -0.04 -0.05 -0.04 7.38 7.24 2nnjA1 PHE 456 HZ -0.05 0.05 -0.08 -0.04 7.32 7.20 2nnjA1 ASN 457 H 0.23 0.56 0.25 -0.55 8.53 9.03 2nnjA1 ASN 457 HA 0.09 0.14 0.74 -0.75 4.76 4.98 2nnjA1 ASN 457 HB2 0.08 0.05 0.05 -0.04 2.88 3.01 2nnjA1 ASN 457 HB3 0.04 -0.03 0.02 -0.04 2.79 2.78 2nnjA1 ASN 457 HD21 0.03 -0.05 -0.08 -0.04 7.03 6.89 2nnjA1 ASN 457 HD22 0.04 0.03 -0.10 -0.04 7.74 7.67 2nnjA1 LEU 458 H 0.02 0.17 0.10 -0.55 8.37 8.12 2nnjA1 LEU 458 HA -0.14 0.28 1.02 -0.75 4.35 4.75 2nnjA1 LEU 458 HB2 -0.04 0.02 0.06 -0.04 1.64 1.64 2nnjA1 LEU 458 HB3 -0.13 0.01 -0.06 -0.04 1.64 1.41 2nnjA1 LEU 458 HG 0.04 -0.02 -0.19 -0.04 1.64 1.43 2nnjA1 LEU 458 HD13 0.01 0.02 -0.15 -0.04 0.93 0.76 2nnjA1 LEU 458 HD23 -0.07 0.03 -0.28 -0.04 0.89 0.52 2nnjA1 LYS 459 H -0.13 0.64 0.32 -0.55 8.42 8.70 2nnjA1 LYS 459 HA -0.04 0.15 1.00 -0.75 4.32 4.68 2nnjA1 LYS 459 HB2 -0.02 -0.02 -0.07 -0.04 1.87 1.72 2nnjA1 LYS 459 HB3 -0.04 -0.02 0.08 -0.04 1.79 1.76 2nnjA1 LYS 459 HG2 -0.03 0.25 -0.18 -0.04 1.46 1.46 2nnjA1 LYS 459 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.39 2nnjA1 LYS 459 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.58 2nnjA1 LYS 459 HD3 -0.01 -0.00 -0.09 -0.04 1.68 1.54 2nnjA1 LYS 459 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 2nnjA1 LYS 459 HE3 -0.01 0.10 -0.01 -0.04 2.99 3.04 2nnjA1 SER 460 H -0.04 0.16 0.17 -0.55 8.46 8.21 2nnjA1 SER 460 HA -0.04 0.11 0.71 -0.75 4.49 4.52 2nnjA1 SER 460 HB2 -0.05 0.05 0.00 -0.04 3.95 3.91 2nnjA1 SER 460 HB3 -0.04 0.02 0.05 -0.04 3.93 3.93 2nnjA1 VAL 461 H -0.01 0.11 0.10 -0.55 8.24 7.88 2nnjA1 VAL 461 HA -0.01 0.12 0.47 -0.75 4.13 3.95 2nnjA1 VAL 461 HB -0.00 -0.09 0.12 -0.04 2.12 2.10 2nnjA1 VAL 461 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.85 2nnjA1 VAL 461 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.86 2nnjA1 ASP 462 H -0.01 0.00 -0.01 -0.55 8.40 7.84 2nnjA1 ASP 462 HA -0.01 0.16 0.61 -0.75 4.63 4.64 2nnjA1 ASP 462 HB2 -0.01 -0.03 0.07 -0.04 2.71 2.71 2nnjA1 ASP 462 HB3 -0.01 0.12 0.05 -0.04 2.70 2.82 2nnjA1 ASP 463 H -0.01 0.08 0.13 -0.55 8.40 8.05 2nnjA1 ASP 463 HA -0.02 0.15 0.53 -0.75 4.63 4.53 2nnjA1 ASP 463 HB2 -0.01 0.06 0.15 -0.04 2.71 2.87 2nnjA1 ASP 463 HB3 -0.01 -0.07 0.11 -0.04 2.70 2.68 2nnjA1 LEU 464 H -0.03 0.18 0.20 -0.55 8.37 8.17 2nnjA1 LEU 464 HA -0.05 0.13 0.41 -0.75 4.35 4.09 2nnjA1 LEU 464 HB2 -0.05 -0.07 0.15 -0.04 1.64 1.63 2nnjA1 LEU 464 HB3 -0.08 0.14 0.13 -0.04 1.64 1.78 2nnjA1 LEU 464 HG -0.04 -0.06 0.12 -0.04 1.64 1.62 2nnjA1 LEU 464 HD13 -0.05 0.02 0.09 -0.04 0.93 0.95 2nnjA1 LEU 464 HD23 -0.07 0.02 0.00 -0.04 0.89 0.80 2nnjA1 LYS 465 H -0.03 -0.01 -0.23 -0.55 8.42 7.59 2nnjA1 LYS 465 HA -0.03 0.17 0.44 -0.75 4.32 4.15 2nnjA1 LYS 465 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.89 2nnjA1 LYS 465 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.69 2nnjA1 LYS 465 HG2 -0.01 -0.03 -0.02 -0.04 1.46 1.37 2nnjA1 LYS 465 HG3 -0.01 0.04 -0.14 -0.04 1.46 1.30 2nnjA1 LYS 465 HD2 -0.01 0.08 0.11 -0.04 1.69 1.82 2nnjA1 LYS 465 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.64 2nnjA1 LYS 465 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2nnjA1 LYS 465 HE3 0.00 -0.03 0.01 -0.04 2.99 2.92 2nnjA1 ASN 466 H -0.02 0.18 -0.33 -0.55 8.53 7.81 2nnjA1 ASN 466 HA -0.01 0.10 0.48 -0.75 4.76 4.57 2nnjA1 ASN 466 HB2 -0.01 0.12 0.05 -0.04 2.88 3.00 2nnjA1 ASN 466 HB3 -0.01 -0.01 0.08 -0.04 2.79 2.81 2nnjA1 ASN 466 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.98 2nnjA1 ASN 466 HD22 -0.00 0.02 0.03 -0.04 7.74 7.75 2nnjA1 LEU 467 H -0.03 0.24 -0.51 -0.55 8.37 7.52 2nnjA1 LEU 467 HA -0.02 0.00 0.53 -0.75 4.35 4.11 2nnjA1 LEU 467 HB2 -0.05 -0.08 0.07 -0.04 1.64 1.53 2nnjA1 LEU 467 HB3 -0.08 0.13 0.17 -0.04 1.64 1.81 2nnjA1 LEU 467 HG -0.12 0.08 -0.16 -0.04 1.64 1.41 2nnjA1 LEU 467 HD13 -0.04 -0.02 -0.00 -0.04 0.93 0.83 2nnjA1 LEU 467 HD23 -0.14 -0.02 -0.07 -0.04 0.89 0.63 2nnjA1 ASN 468 H -0.01 0.15 0.23 -0.55 8.53 8.36 2nnjA1 ASN 468 HA 0.01 0.12 0.79 -0.75 4.76 4.93 2nnjA1 ASN 468 HB2 0.02 0.04 0.06 -0.04 2.88 2.95 2nnjA1 ASN 468 HB3 0.01 0.01 0.15 -0.04 2.79 2.92 2nnjA1 ASN 468 HD21 0.05 -0.01 0.05 -0.04 7.03 7.08 2nnjA1 ASN 468 HD22 0.04 0.05 0.05 -0.04 7.74 7.84 2nnjA1 THR 469 H 0.08 0.09 0.16 -0.55 8.28 8.06 2nnjA1 THR 469 HA 0.06 0.27 0.94 -0.75 4.39 4.91 2nnjA1 THR 469 HB 0.24 0.01 0.06 -0.04 4.32 4.58 2nnjA1 THR 469 HG23 -0.05 0.02 -0.20 -0.04 1.22 0.95 2nnjA1 THR 470 H 0.12 -0.05 0.02 -0.55 8.28 7.82 2nnjA1 THR 470 HA 0.17 0.08 0.45 -0.75 4.39 4.34 2nnjA1 THR 470 HB 0.06 -0.03 0.03 -0.04 4.32 4.34 2nnjA1 THR 470 HG23 0.04 0.06 -0.04 -0.04 1.22 1.24 2nnjA1 ALA 471 H 0.13 0.10 0.14 -0.55 8.40 8.22 2nnjA1 ALA 471 HA 0.10 0.11 0.44 -0.75 4.34 4.23 2nnjA1 ALA 471 HB3 0.13 0.02 0.05 -0.04 1.41 1.56 2nnjA1 VAL 472 H 0.01 0.35 0.22 -0.55 8.24 8.27 2nnjA1 VAL 472 HA 0.02 0.11 0.60 -0.75 4.13 4.10 2nnjA1 VAL 472 HB 0.01 -0.07 0.01 -0.04 2.12 2.02 2nnjA1 VAL 472 HG13 0.01 0.01 0.03 -0.04 0.97 0.97 2nnjA1 VAL 472 HG23 0.00 0.01 -0.08 -0.04 0.95 0.85 2nnjA1 THR 473 H 0.03 0.22 0.17 -0.55 8.28 8.15 2nnjA1 THR 473 HA 0.00 0.19 0.94 -0.75 4.39 4.77 2nnjA1 THR 473 HB 0.03 0.01 0.10 -0.04 4.32 4.42 2nnjA1 THR 473 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20 2nnjA1 LYS 474 H -0.01 0.27 0.09 -0.55 8.42 8.22 2nnjA1 LYS 474 HA 0.02 0.14 0.63 -0.75 4.32 4.36 2nnjA1 LYS 474 HB2 -0.01 0.09 0.21 -0.04 1.87 2.11 2nnjA1 LYS 474 HB3 -0.00 -0.16 0.11 -0.04 1.79 1.70 2nnjA1 LYS 474 HG2 0.03 0.10 0.01 -0.04 1.46 1.55 2nnjA1 LYS 474 HG3 0.01 0.04 -0.48 -0.04 1.46 1.00 2nnjA1 LYS 474 HD2 -0.02 -0.05 -0.04 -0.04 1.69 1.54 2nnjA1 LYS 474 HD3 -0.01 -0.12 -0.02 -0.04 1.68 1.49 2nnjA1 LYS 474 HE2 0.00 0.11 -0.02 -0.04 2.99 3.04 2nnjA1 LYS 474 HE3 -0.01 0.06 -0.07 -0.04 2.99 2.94 2nnjA1 GLY 475 H 0.01 0.32 -0.17 -0.55 8.43 8.05 2nnjA1 GLY 475 HA2 -0.02 0.11 0.81 -0.51 4.01 4.40 2nnjA1 GLY 475 HA3 -0.03 0.12 0.37 -0.51 4.01 3.96 2nnjA1 ILE 476 H 0.01 0.10 -0.13 -0.55 8.25 7.68 2nnjA1 ILE 476 HA 0.02 -0.02 0.35 -0.75 4.18 3.78 2nnjA1 ILE 476 HB -0.02 0.49 0.56 -0.04 1.89 2.88 2nnjA1 ILE 476 HG12 0.01 -0.03 0.03 -0.04 1.49 1.46 2nnjA1 ILE 476 HG13 -0.00 -0.09 -0.19 -0.04 1.21 0.90 2nnjA1 ILE 476 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 2nnjA1 ILE 476 HD13 -0.00 0.05 0.01 -0.04 0.88 0.89 2nnjA1 VAL 477 H 0.04 0.30 -0.58 -0.55 8.24 7.45 2nnjA1 VAL 477 HA 0.09 0.41 0.99 -0.75 4.13 4.86 2nnjA1 VAL 477 HB 0.25 -0.04 0.02 -0.04 2.12 2.32 2nnjA1 VAL 477 HG13 0.21 0.00 -0.19 -0.04 0.97 0.95 2nnjA1 VAL 477 HG23 0.21 -0.02 -0.20 -0.04 0.95 0.90 2nnjA1 SER 478 H 0.08 0.58 0.28 -0.55 8.46 8.85 2nnjA1 SER 478 HA 0.07 0.19 0.72 -0.75 4.49 4.71 2nnjA1 SER 478 HB2 0.12 0.12 0.11 -0.04 3.95 4.25 2nnjA1 SER 478 HB3 0.12 -0.01 0.08 -0.04 3.93 4.08 2nnjA1 LEU 479 H 0.08 0.28 0.33 -0.55 8.37 8.51 2nnjA1 LEU 479 HA 0.08 0.22 0.96 -0.75 4.35 4.86 2nnjA1 LEU 479 HB2 0.05 -0.14 0.12 -0.04 1.64 1.63 2nnjA1 LEU 479 HB3 0.04 0.09 0.05 -0.04 1.64 1.78 2nnjA1 LEU 479 HG 0.14 0.14 -0.18 -0.04 1.64 1.70 2nnjA1 LEU 479 HD13 0.13 -0.03 -0.02 -0.04 0.93 0.97 2nnjA1 LEU 479 HD23 0.20 0.01 -0.07 -0.04 0.89 0.99 2nnjA1 PRO 480 HA -0.52 0.15 0.51 -0.51 4.44 4.07 2nnjA1 PRO 480 HB2 -0.49 0.15 0.01 -0.04 2.28 1.91 2nnjA1 PRO 480 HB3 -2.07 0.00 0.08 -0.04 2.02 -0.01 2nnjA1 PRO 480 HG2 -0.09 0.02 -0.07 -0.04 2.03 1.85 2nnjA1 PRO 480 HG3 -0.13 -0.03 -0.06 -0.04 2.03 1.76 2nnjA1 PRO 480 HD2 -0.03 0.01 0.21 -0.04 3.68 3.83 2nnjA1 PRO 480 HD3 -0.07 0.19 0.16 -0.04 3.65 3.89 2nnjA1 PRO 481 HA -0.01 -0.03 0.50 -0.51 4.44 4.39 2nnjA1 PRO 481 HB2 0.02 0.06 0.06 -0.04 2.28 2.38 2nnjA1 PRO 481 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 2nnjA1 PRO 481 HG2 -0.03 -0.00 0.02 -0.04 2.03 1.99 2nnjA1 PRO 481 HG3 -0.00 0.19 -0.04 -0.04 2.03 2.13 2nnjA1 PRO 481 HD2 -0.23 0.07 0.10 -0.04 3.68 3.59 2nnjA1 PRO 481 HD3 -0.05 0.36 -0.04 -0.04 3.65 3.88 2nnjA1 SER 482 H 0.02 0.03 0.17 -0.55 8.46 8.13 2nnjA1 SER 482 HA -0.01 0.05 0.49 -0.75 4.49 4.28 2nnjA1 SER 482 HB2 -0.01 0.00 0.12 -0.04 3.95 4.03 2nnjA1 SER 482 HB3 0.01 -0.02 0.12 -0.04 3.93 3.99 2nnjA1 TYR 483 H -0.22 0.20 0.24 -0.55 8.29 7.96 2nnjA1 TYR 483 HA -0.03 0.06 0.55 -0.75 4.56 4.38 2nnjA1 TYR 483 HB2 -0.05 -0.01 0.10 -0.04 3.06 3.07 2nnjA1 TYR 483 HB3 -0.05 0.17 -0.27 -0.04 2.98 2.79 2nnjA1 TYR 483 HD2 -0.07 0.25 -0.27 -0.04 7.15 7.02 2nnjA1 TYR 483 HE2 -0.07 -0.00 -0.18 -0.04 6.85 6.56 2nnjA1 GLN 484 H 0.10 0.16 0.20 -0.55 8.47 8.38 2nnjA1 GLN 484 HA -0.10 0.32 0.95 -0.75 4.36 4.78 2nnjA1 GLN 484 HB2 0.00 -0.07 0.05 -0.04 2.15 2.09 2nnjA1 GLN 484 HB3 -0.02 -0.00 -0.01 -0.04 2.02 1.95 2nnjA1 GLN 484 HG2 -0.05 0.05 -0.27 -0.04 2.40 2.08 2nnjA1 GLN 484 HG3 -0.02 -0.04 -0.16 -0.04 2.39 2.13 2nnjA1 GLN 484 HE21 -0.02 0.05 -0.14 -0.04 6.97 6.83 2nnjA1 GLN 484 HE22 -0.04 -0.06 -0.18 -0.04 7.69 7.37 2nnjA1 ILE 485 H -0.05 0.54 0.40 -0.55 8.25 8.59 2nnjA1 ILE 485 HA -0.07 0.18 0.75 -0.75 4.18 4.29 2nnjA1 ILE 485 HB 0.13 0.04 -0.30 -0.04 1.89 1.73 2nnjA1 ILE 485 HG12 -0.66 0.02 -0.22 -0.04 1.49 0.59 2nnjA1 ILE 485 HG13 -0.20 0.07 -0.01 -0.04 1.21 1.03 2nnjA1 ILE 485 HG23 -0.20 0.00 -0.11 -0.04 0.93 0.58 2nnjA1 ILE 485 HD13 -0.21 -0.01 -0.15 -0.04 0.88 0.47 2nnjA1 CYS 486 H -0.19 0.66 0.28 -0.55 8.50 8.70 2nnjA1 CYS 486 HA -0.07 0.22 0.73 -0.75 4.58 4.70 2nnjA1 CYS 486 HB2 -0.06 -0.10 0.07 -0.04 2.97 2.84 2nnjA1 CYS 486 HB3 -0.02 0.21 -0.17 -0.04 2.97 2.96 2nnjA1 PHE 487 H 0.09 0.21 -0.01 -0.55 8.34 8.08 2nnjA1 PHE 487 HA -0.08 0.24 0.77 -0.75 4.62 4.79 2nnjA1 PHE 487 HB2 -0.42 0.01 0.16 -0.04 3.15 2.86 2nnjA1 PHE 487 HB3 -1.22 0.04 -0.04 -0.04 3.06 1.80 2nnjA1 PHE 487 HD2 -0.27 0.06 -0.09 -0.04 7.28 6.93 2nnjA1 PHE 487 HE2 -0.10 -0.02 -0.13 -0.04 7.38 7.10 2nnjA1 PHE 487 HZ -0.07 -0.03 -0.11 -0.04 7.32 7.07 2nnjA1 ILE 488 H 0.15 0.53 0.17 -0.55 8.25 8.55 2nnjA1 ILE 488 HA 0.19 0.17 0.75 -0.75 4.18 4.53 2nnjA1 ILE 488 HB 0.09 -0.08 0.07 -0.04 1.89 1.93 2nnjA1 ILE 488 HG12 0.06 0.07 -0.10 -0.04 1.49 1.48 2nnjA1 ILE 488 HG13 0.04 -0.02 -0.25 -0.04 1.21 0.94 2nnjA1 ILE 488 HG23 0.07 0.03 -0.13 -0.04 0.93 0.85 2nnjA1 ILE 488 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 2nnjA1 PRO 489 HA -0.16 0.34 0.59 -0.51 4.44 4.70 2nnjA1 PRO 489 HB2 -0.04 0.07 0.03 -0.04 2.28 2.30 2nnjA1 PRO 489 HB3 -0.05 0.00 0.14 -0.04 2.02 2.08 2nnjA1 PRO 489 HG2 0.06 -0.02 0.12 -0.04 2.03 2.15 2nnjA1 PRO 489 HG3 0.09 -0.00 0.10 -0.04 2.03 2.18 2nnjA1 PRO 489 HD2 0.16 0.03 0.28 -0.04 3.68 4.11 2nnjA1 PRO 489 HD3 0.34 0.19 0.22 -0.04 3.65 4.36 2nnjA1 VAL 490 H -0.13 0.44 0.00 -0.55 8.24 8.00 2nnjA1 VAL 490 HA 0.00 0.08 0.18 -0.75 4.13 3.64 2nnjA1 VAL 490 HB -0.02 -0.06 -0.01 -0.04 2.12 1.99 2nnjA1 VAL 490 HG13 -0.00 0.02 -0.39 -0.04 0.97 0.55 2nnjA1 VAL 490 HG23 -0.09 0.05 0.05 -0.04 0.95 0.92