============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 4 1.000 66.199 36.727 34.358 -99.200 -91.000 HIS 12 0.900 57.918 48.763 21.315 -99.200 -91.000 HIS 14 0.900 54.203 52.838 22.627 -99.200 -91.000 TYR 26 0.840 46.083 65.048 42.191 -99.200 -91.000 TYR 27 0.840 47.723 65.504 37.695 -99.200 -91.000 PHE 58 1.000 45.313 50.063 21.462 -99.200 -91.000 PHE 62 1.000 46.450 55.233 23.565 -99.200 -91.000 TYR 64 0.840 37.746 55.642 27.865 -99.200 -91.000 TYR 65 0.840 44.880 56.532 28.749 -99.200 -91.000 TYR 81 0.840 59.629 61.097 41.170 -99.200 -91.000 PHE 83 1.000 58.447 54.238 32.262 -99.200 -91.000 TYR 94 0.840 69.200 51.782 29.058 -99.200 -91.000 TYR 99 0.840 57.724 61.560 25.496 -99.200 -91.000 HIS 102 0.900 54.637 67.016 17.815 -99.200 -91.000 TRP 114 1.040 45.182 63.341 23.388 -99.200 -91.000 TRP6 114 1.020 44.897 61.247 22.295 -99.200 -91.000 PHE 141 1.000 61.421 56.397 42.477 -99.200 -91.000 HIS 154 0.900 47.772 60.132 13.351 -99.200 -91.000 TRP 158 1.040 52.082 66.760 14.564 -99.200 -91.000 TRP6 158 1.020 50.755 65.383 15.920 -99.200 -91.000 TYR 169 0.840 64.882 69.562 24.820 -99.200 -91.000 PHE 191 1.000 51.752 58.673 4.725 -99.200 -91.000 HIS 194 0.900 55.825 59.660 9.141 -99.200 -91.000 TYR 198 0.840 62.595 57.057 11.369 -99.200 -91.000 HIS 207 0.900 72.036 54.881 18.297 -99.200 -91.000 HIS 211 0.900 55.821 51.048 17.792 -99.200 -91.000 HIS 235 0.900 54.951 44.920 18.819 -99.200 -91.000 TYR 237 0.840 55.250 40.470 17.314 -99.200 -91.000 HIS 238 0.900 52.225 39.792 10.368 -99.200 -91.000 TYR 246 0.840 63.473 34.567 10.889 -99.200 -91.000 HIS 255 0.900 66.851 43.967 20.414 -99.200 -91.000 PHE 256 1.000 63.580 40.560 14.327 -99.200 -91.000 TRP 261 1.040 49.370 40.477 28.856 -99.200 -91.000 TRP6 261 1.020 48.033 38.423 28.973 -99.200 -91.000 TYR 264 0.840 45.763 36.264 24.685 -99.200 -91.000 TRP 269 1.040 50.543 33.995 18.922 -99.200 -91.000 TRP6 269 1.020 49.999 33.411 21.172 -99.200 -91.000 HIS 275 0.900 54.427 35.305 20.567 -99.200 -91.000 PHE 280 1.000 61.218 36.940 16.220 -99.200 -91.000 TYR 287 0.840 64.010 36.680 21.874 -99.200 -91.000 PHE 297 1.000 48.545 46.020 25.641 -99.200 -91.000 TYR 305 0.840 61.197 38.695 31.421 -99.200 -91.000 PHE 314 1.000 60.973 32.155 25.531 -99.200 -91.000 PHE 319 1.000 62.731 34.038 31.077 -99.200 -91.000 PHE 331 1.000 68.196 52.623 19.563 -99.200 -91.000 TYR 345 0.840 78.410 40.136 29.850 -99.200 -91.000 TYR 348 0.840 71.452 38.613 33.647 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ndyA1 THR 4 HA -0.01 -0.07 0.21 -0.75 4.39 3.76 1ndyA1 THR 4 HB -0.03 0.02 0.09 -0.04 4.32 4.37 1ndyA1 THR 4 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.08 1ndyA1 PRO 5 HA -0.05 -0.13 0.19 -0.51 4.44 3.94 1ndyA1 PRO 5 HB2 -0.08 0.01 -0.09 -0.04 2.28 2.08 1ndyA1 PRO 5 HB3 -0.07 -0.00 0.04 -0.04 2.02 1.95 1ndyA1 PRO 5 HG2 -0.04 0.04 0.05 -0.04 2.03 2.04 1ndyA1 PRO 5 HG3 -0.05 0.04 0.05 -0.04 2.03 2.03 1ndyA1 PRO 5 HD2 -0.03 0.19 0.09 -0.04 3.68 3.90 1ndyA1 PRO 5 HD3 -0.04 0.06 0.14 -0.04 3.65 3.77 1ndyA1 ALA 6 H -0.04 0.02 0.09 -0.55 8.40 7.92 1ndyA1 ALA 6 HA 0.06 0.19 -0.01 -0.75 4.34 3.83 1ndyA1 ALA 6 HB3 0.06 -0.01 -0.01 -0.04 1.41 1.41 1ndyA1 PHE 7 H -0.08 0.07 -0.33 -0.55 8.34 7.45 1ndyA1 PHE 7 HA -0.06 0.09 0.55 -0.75 4.62 4.44 1ndyA1 PHE 7 HB2 -0.44 0.05 -0.04 -0.04 3.15 2.67 1ndyA1 PHE 7 HB3 -0.72 -0.05 0.07 -0.04 3.06 2.31 1ndyA1 PHE 7 HD2 -0.13 0.01 -0.02 -0.04 7.28 7.10 1ndyA1 PHE 7 HE2 -0.05 0.07 -0.07 -0.04 7.38 7.29 1ndyA1 PHE 7 HZ -0.82 0.01 -0.13 -0.04 7.32 6.33 1ndyA1 ASP 8 H -0.15 0.19 -0.03 -0.55 8.40 7.86 1ndyA1 ASP 8 HA -0.21 0.20 0.70 -0.75 4.63 4.56 1ndyA1 ASP 8 HB2 -0.09 0.09 0.02 -0.04 2.71 2.69 1ndyA1 ASP 8 HB3 -0.11 -0.02 0.16 -0.04 2.70 2.70 1ndyA1 LYS 9 H -0.69 0.36 -0.33 -0.55 8.42 7.21 1ndyA1 LYS 9 HA -0.23 0.14 0.66 -0.75 4.32 4.12 1ndyA1 LYS 9 HB2 -2.09 -0.03 -0.10 -0.04 1.87 -0.38 1ndyA1 LYS 9 HB3 -0.26 0.07 0.03 -0.04 1.79 1.58 1ndyA1 LYS 9 HG2 -0.49 -0.13 -0.69 -0.04 1.46 0.11 1ndyA1 LYS 9 HG3 -0.57 -0.06 -0.12 -0.04 1.46 0.67 1ndyA1 LYS 9 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.60 1ndyA1 LYS 9 HD3 -0.11 0.08 0.10 -0.04 1.68 1.70 1ndyA1 LYS 9 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.93 1ndyA1 LYS 9 HE3 -0.09 0.12 0.02 -0.04 2.99 3.00 1ndyA1 PRO 10 HA -0.02 0.40 0.67 -0.51 4.44 4.98 1ndyA1 PRO 10 HB2 0.00 -0.05 0.03 -0.04 2.28 2.22 1ndyA1 PRO 10 HB3 -0.01 0.06 0.12 -0.04 2.02 2.16 1ndyA1 PRO 10 HG2 -0.04 0.01 0.10 -0.04 2.03 2.05 1ndyA1 PRO 10 HG3 -0.03 0.06 0.09 -0.04 2.03 2.11 1ndyA1 PRO 10 HD2 0.16 0.07 0.16 -0.04 3.68 4.04 1ndyA1 PRO 10 HD3 -0.04 0.13 0.22 -0.04 3.65 3.92 1ndyA1 LYS 11 H 0.04 0.46 0.42 -0.55 8.42 8.79 1ndyA1 LYS 11 HA 0.25 0.13 0.93 -0.75 4.32 4.88 1ndyA1 LYS 11 HB2 0.02 0.04 -0.13 -0.04 1.87 1.76 1ndyA1 LYS 11 HB3 0.12 -0.06 -0.06 -0.04 1.79 1.75 1ndyA1 LYS 11 HG2 0.26 -0.03 -0.04 -0.04 1.46 1.61 1ndyA1 LYS 11 HG3 0.09 0.18 -0.63 -0.04 1.46 1.06 1ndyA1 LYS 11 HD2 -0.50 -0.17 -0.05 -0.04 1.69 0.93 1ndyA1 LYS 11 HD3 -0.25 -0.01 -0.04 -0.04 1.68 1.35 1ndyA1 LYS 11 HE2 -0.12 0.05 -0.05 -0.04 2.99 2.83 1ndyA1 LYS 11 HE3 -0.30 -0.26 -0.01 -0.04 2.99 2.38 1ndyA1 VAL 12 H 0.19 0.22 0.26 -0.55 8.24 8.36 1ndyA1 VAL 12 HA 0.12 0.27 1.15 -0.75 4.13 4.92 1ndyA1 VAL 12 HB 0.19 0.06 -0.03 -0.04 2.12 2.30 1ndyA1 VAL 12 HG13 0.09 0.00 -0.13 -0.04 0.97 0.89 1ndyA1 VAL 12 HG23 0.12 -0.01 0.09 -0.04 0.95 1.11 1ndyA1 GLU 13 H 0.06 0.62 0.37 -0.55 8.60 9.10 1ndyA1 GLU 13 HA 0.12 0.23 1.08 -0.75 4.29 4.97 1ndyA1 GLU 13 HB2 0.11 0.07 -0.13 -0.04 2.09 2.10 1ndyA1 GLU 13 HB3 0.08 0.03 0.05 -0.04 1.99 2.11 1ndyA1 GLU 13 HG2 0.15 -0.06 -0.27 -0.04 2.34 2.12 1ndyA1 GLU 13 HG3 0.16 0.00 0.12 -0.04 2.34 2.58 1ndyA1 LEU 14 H 0.12 0.12 0.09 -0.55 8.37 8.15 1ndyA1 LEU 14 HA 0.01 0.19 1.04 -0.75 4.35 4.83 1ndyA1 LEU 14 HB2 0.05 -0.04 -0.10 -0.04 1.64 1.52 1ndyA1 LEU 14 HB3 -0.08 0.04 -0.03 -0.04 1.64 1.53 1ndyA1 LEU 14 HG 0.01 -0.06 -0.34 -0.04 1.64 1.21 1ndyA1 LEU 14 HD13 -0.36 0.07 -0.18 -0.04 0.93 0.41 1ndyA1 LEU 14 HD23 -0.01 0.04 -0.19 -0.04 0.89 0.69 1ndyA1 HIS 15 H 0.17 0.04 -0.09 -0.55 8.41 7.98 1ndyA1 HIS 15 HA -0.01 0.23 0.79 -0.75 4.63 4.89 1ndyA1 HIS 15 HB2 -0.01 0.05 -0.24 -0.04 3.26 3.03 1ndyA1 HIS 15 HB3 0.05 -0.07 0.00 -0.04 3.20 3.14 1ndyA1 HIS 15 HD2 0.22 -0.08 -0.34 -0.04 6.97 6.72 1ndyA1 HIS 15 HE1 -1.09 -0.07 -0.07 -0.04 7.75 6.47 1ndyA1 VAL 16 H -0.02 0.47 0.00 -0.55 8.24 8.14 1ndyA1 VAL 16 HA 0.34 0.06 0.60 -0.75 4.13 4.37 1ndyA1 VAL 16 HB 0.26 -0.10 -0.10 -0.04 2.12 2.14 1ndyA1 VAL 16 HG13 0.24 0.01 -0.14 -0.04 0.97 1.04 1ndyA1 VAL 16 HG23 0.34 0.02 -0.20 -0.04 0.95 1.07 1ndyA1 HIS 17 H 0.46 0.71 0.23 -0.55 8.41 9.26 1ndyA1 HIS 17 HA 0.08 0.31 1.01 -0.75 4.63 5.28 1ndyA1 HIS 17 HB2 0.23 0.03 0.10 -0.04 3.26 3.59 1ndyA1 HIS 17 HB3 0.20 -0.09 -0.10 -0.04 3.20 3.17 1ndyA1 HIS 17 HD2 0.43 0.09 -0.08 -0.04 6.97 7.37 1ndyA1 HIS 17 HE1 0.16 -0.07 -0.10 -0.04 7.75 7.70 1ndyA1 LEU 18 H 0.05 0.78 0.25 -0.55 8.37 8.91 1ndyA1 LEU 18 HA -0.21 0.12 0.06 -0.75 4.35 3.57 1ndyA1 LEU 18 HB2 -0.26 0.04 -0.05 -0.04 1.64 1.33 1ndyA1 LEU 18 HB3 -0.01 -0.10 0.03 -0.04 1.64 1.52 1ndyA1 LEU 18 HG -0.11 -0.01 -0.34 -0.04 1.64 1.14 1ndyA1 LEU 18 HD13 -0.14 0.01 -0.20 -0.04 0.93 0.57 1ndyA1 LEU 18 HD23 -0.44 0.01 -0.15 -0.04 0.89 0.26 1ndyA1 ASP 19 H 0.19 0.07 -0.05 -0.55 8.40 8.05 1ndyA1 ASP 19 HA 0.17 0.17 0.54 -0.75 4.63 4.75 1ndyA1 ASP 19 HB2 0.24 0.07 0.09 -0.04 2.71 3.06 1ndyA1 ASP 19 HB3 0.17 0.04 0.02 -0.04 2.70 2.89 1ndyA1 GLY 20 H 0.25 0.32 -0.50 -0.55 8.43 7.96 1ndyA1 GLY 20 HA2 0.08 0.22 0.77 -0.51 4.01 4.56 1ndyA1 GLY 20 HA3 0.14 -0.06 0.38 -0.51 4.01 3.96 1ndyA1 ALA 21 H 0.10 0.41 -0.48 -0.55 8.40 7.89 1ndyA1 ALA 21 HA 0.10 0.00 0.75 -0.75 4.34 4.43 1ndyA1 ALA 21 HB3 0.29 -0.01 -0.08 -0.04 1.41 1.57 1ndyA1 ILE 22 H -0.04 0.16 -0.11 -0.55 8.25 7.70 1ndyA1 ILE 22 HA 0.04 0.18 0.82 -0.75 4.18 4.47 1ndyA1 ILE 22 HB -0.12 -0.02 -0.03 -0.04 1.89 1.68 1ndyA1 ILE 22 HG12 0.05 0.03 -0.10 -0.04 1.49 1.43 1ndyA1 ILE 22 HG13 0.06 -0.01 -0.26 -0.04 1.21 0.96 1ndyA1 ILE 22 HG23 0.01 0.02 -0.19 -0.04 0.93 0.74 1ndyA1 ILE 22 HD13 0.13 0.01 -0.08 -0.04 0.88 0.90 1ndyA1 LYS 23 H 0.02 0.15 0.03 -0.55 8.42 8.06 1ndyA1 LYS 23 HA -0.03 0.19 0.39 -0.75 4.32 4.11 1ndyA1 LYS 23 HB2 0.01 -0.17 0.06 -0.04 1.87 1.73 1ndyA1 LYS 23 HB3 -0.01 -0.00 0.03 -0.04 1.79 1.76 1ndyA1 LYS 23 HG2 -0.03 0.08 -0.04 -0.04 1.46 1.43 1ndyA1 LYS 23 HG3 0.00 0.01 0.01 -0.04 1.46 1.44 1ndyA1 LYS 23 HD2 -0.03 0.08 -0.02 -0.04 1.69 1.68 1ndyA1 LYS 23 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 1ndyA1 LYS 23 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1ndyA1 LYS 23 HE3 -0.04 0.07 -0.02 -0.04 2.99 2.95 1ndyA1 PRO 24 HA -0.06 0.11 0.43 -0.51 4.44 4.41 1ndyA1 PRO 24 HB2 -0.02 -0.09 0.12 -0.04 2.28 2.25 1ndyA1 PRO 24 HB3 -0.04 0.07 0.09 -0.04 2.02 2.09 1ndyA1 PRO 24 HG2 -0.04 0.07 0.07 -0.04 2.03 2.09 1ndyA1 PRO 24 HG3 -0.08 0.15 0.07 -0.04 2.03 2.13 1ndyA1 PRO 24 HD2 -0.03 0.05 0.18 -0.04 3.68 3.84 1ndyA1 PRO 24 HD3 -0.05 0.23 0.23 -0.04 3.65 4.03 1ndyA1 GLU 25 H -0.01 0.14 -0.13 -0.55 8.60 8.06 1ndyA1 GLU 25 HA 0.02 0.06 0.42 -0.75 4.29 4.04 1ndyA1 GLU 25 HB2 0.01 0.07 0.02 -0.04 2.09 2.15 1ndyA1 GLU 25 HB3 0.01 0.02 0.09 -0.04 1.99 2.07 1ndyA1 GLU 25 HG2 -0.00 -0.15 -0.02 -0.04 2.34 2.13 1ndyA1 GLU 25 HG3 -0.01 0.09 -0.01 -0.04 2.34 2.37 1ndyA1 THR 26 H 0.03 0.08 -0.38 -0.55 8.28 7.45 1ndyA1 THR 26 HA 0.10 0.23 1.24 -0.75 4.39 5.21 1ndyA1 THR 26 HB 0.07 0.02 0.03 -0.04 4.32 4.40 1ndyA1 THR 26 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.18 1ndyA1 ILE 27 H 0.05 0.47 -0.13 -0.55 8.25 8.09 1ndyA1 ILE 27 HA 0.15 0.05 0.41 -0.75 4.18 4.03 1ndyA1 ILE 27 HB 0.00 0.13 0.14 -0.04 1.89 2.13 1ndyA1 ILE 27 HG12 0.03 0.02 -0.08 -0.04 1.49 1.41 1ndyA1 ILE 27 HG13 -0.02 -0.03 -0.14 -0.04 1.21 0.98 1ndyA1 ILE 27 HG23 0.07 0.01 -0.11 -0.04 0.93 0.86 1ndyA1 ILE 27 HD13 -0.35 -0.02 -0.15 -0.04 0.88 0.32 1ndyA1 LEU 28 H 0.05 0.49 -0.21 -0.55 8.37 8.16 1ndyA1 LEU 28 HA 0.03 0.04 0.26 -0.75 4.35 3.92 1ndyA1 LEU 28 HB2 0.03 0.11 0.04 -0.04 1.64 1.78 1ndyA1 LEU 28 HB3 0.03 0.03 0.08 -0.04 1.64 1.74 1ndyA1 LEU 28 HG 0.01 0.03 -0.11 -0.04 1.64 1.53 1ndyA1 LEU 28 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.92 1ndyA1 LEU 28 HD23 0.01 -0.06 -0.41 -0.04 0.89 0.39 1ndyA1 TYR 29 H 0.11 0.66 0.04 -0.55 8.29 8.56 1ndyA1 TYR 29 HA -0.11 -0.00 0.61 -0.75 4.56 4.30 1ndyA1 TYR 29 HB2 -0.12 -0.04 0.11 -0.04 3.06 2.97 1ndyA1 TYR 29 HB3 -0.19 0.05 0.15 -0.04 2.98 2.95 1ndyA1 TYR 29 HD2 -0.88 0.02 -0.10 -0.04 7.15 6.15 1ndyA1 TYR 29 HE2 -0.42 -0.01 -0.06 -0.04 6.85 6.33 1ndyA1 TYR 30 H 0.16 0.48 -0.16 -0.55 8.29 8.22 1ndyA1 TYR 30 HA -0.11 0.04 0.66 -0.75 4.56 4.39 1ndyA1 TYR 30 HB2 0.08 0.06 0.07 -0.04 3.06 3.23 1ndyA1 TYR 30 HB3 0.05 0.16 0.10 -0.04 2.98 3.25 1ndyA1 TYR 30 HD2 0.12 0.11 0.01 -0.04 7.15 7.35 1ndyA1 TYR 30 HE2 0.13 -0.06 -0.05 -0.04 6.85 6.83 1ndyA1 GLY 31 H 0.09 0.52 -0.09 -0.55 8.43 8.41 1ndyA1 GLY 31 HA2 0.05 0.05 0.51 -0.51 4.01 4.11 1ndyA1 GLY 31 HA3 0.03 0.07 0.37 -0.51 4.01 3.98 1ndyA1 LYS 32 H -0.06 0.77 0.00 -0.55 8.42 8.57 1ndyA1 LYS 32 HA -0.05 -0.03 0.32 -0.75 4.32 3.81 1ndyA1 LYS 32 HB2 -0.06 -0.07 0.12 -0.04 1.87 1.82 1ndyA1 LYS 32 HB3 -0.13 0.27 0.22 -0.04 1.79 2.11 1ndyA1 LYS 32 HG2 -0.10 -0.06 0.02 -0.04 1.46 1.28 1ndyA1 LYS 32 HG3 -0.19 0.05 -0.06 -0.04 1.46 1.22 1ndyA1 LYS 32 HD2 -0.06 -0.01 0.06 -0.04 1.69 1.64 1ndyA1 LYS 32 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.55 1ndyA1 LYS 32 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 1ndyA1 LYS 32 HE3 -0.08 -0.03 -0.04 -0.04 2.99 2.80 1ndyA1 ARG 33 H -0.27 0.44 -0.13 -0.55 8.46 7.95 1ndyA1 ARG 33 HA -0.14 0.02 0.37 -0.75 4.34 3.84 1ndyA1 ARG 33 HB2 -0.53 0.10 0.19 -0.04 1.90 1.62 1ndyA1 ARG 33 HB3 -0.09 0.07 0.05 -0.04 1.80 1.79 1ndyA1 ARG 33 HG2 -0.01 -0.03 -0.05 -0.04 1.67 1.54 1ndyA1 ARG 33 HG3 -0.09 -0.01 0.13 -0.04 1.67 1.66 1ndyA1 ARG 33 HD2 -0.64 0.05 0.01 -0.04 3.22 2.61 1ndyA1 ARG 33 HD3 -0.03 -0.07 -0.00 -0.04 3.22 3.08 1ndyA1 ARG 34 H -0.01 0.50 -0.22 -0.55 8.46 8.19 1ndyA1 ARG 34 HA 0.02 0.12 0.92 -0.75 4.34 4.64 1ndyA1 ARG 34 HB2 0.06 0.11 0.06 -0.04 1.90 2.08 1ndyA1 ARG 34 HB3 0.05 -0.06 0.10 -0.04 1.80 1.85 1ndyA1 ARG 34 HG2 0.09 -0.07 -0.16 -0.04 1.67 1.49 1ndyA1 ARG 34 HG3 0.17 0.10 0.05 -0.04 1.67 1.94 1ndyA1 ARG 34 HD2 0.06 -0.07 -0.01 -0.04 3.22 3.16 1ndyA1 ARG 34 HD3 0.09 -0.16 -0.01 -0.04 3.22 3.10 1ndyA1 GLY 35 H -0.01 0.35 -0.00 -0.55 8.43 8.22 1ndyA1 GLY 35 HA2 -0.01 -0.03 0.29 -0.51 4.01 3.76 1ndyA1 GLY 35 HA3 0.00 0.06 0.48 -0.51 4.01 4.05 1ndyA1 ILE 36 H 0.02 0.17 0.16 -0.55 8.25 8.05 1ndyA1 ILE 36 HA 0.02 0.38 1.23 -0.75 4.18 5.06 1ndyA1 ILE 36 HB 0.04 0.03 -0.01 -0.04 1.89 1.91 1ndyA1 ILE 36 HG12 0.06 -0.04 -0.11 -0.04 1.49 1.35 1ndyA1 ILE 36 HG13 0.04 -0.15 -0.04 -0.04 1.21 1.02 1ndyA1 ILE 36 HG23 0.05 0.05 -0.26 -0.04 0.93 0.72 1ndyA1 ILE 36 HD13 0.05 0.02 -0.16 -0.04 0.88 0.74 1ndyA1 ALA 37 H 0.01 -0.09 -0.02 -0.55 8.40 7.75 1ndyA1 ALA 37 HA 0.00 -0.09 0.38 -0.75 4.34 3.87 1ndyA1 ALA 37 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.30 1ndyA1 LEU 38 H -0.02 0.30 0.19 -0.55 8.37 8.30 1ndyA1 LEU 38 HA -0.05 0.23 0.73 -0.75 4.35 4.50 1ndyA1 LEU 38 HB2 0.01 0.05 0.00 -0.04 1.64 1.66 1ndyA1 LEU 38 HB3 0.03 -0.05 -0.03 -0.04 1.64 1.56 1ndyA1 LEU 38 HG 0.03 -0.07 -0.72 -0.04 1.64 0.84 1ndyA1 LEU 38 HD13 0.04 -0.03 -0.10 -0.04 0.93 0.81 1ndyA1 LEU 38 HD23 0.10 0.05 -0.09 -0.04 0.89 0.91 1ndyA1 PRO 39 HA -0.11 0.06 0.32 -0.51 4.44 4.20 1ndyA1 PRO 39 HB2 -0.09 0.00 -0.00 -0.04 2.28 2.14 1ndyA1 PRO 39 HB3 -0.29 0.04 0.10 -0.04 2.02 1.84 1ndyA1 PRO 39 HG2 -0.04 -0.09 0.06 -0.04 2.03 1.92 1ndyA1 PRO 39 HG3 -0.45 0.09 0.04 -0.04 2.03 1.68 1ndyA1 PRO 39 HD2 -0.09 0.11 0.19 -0.04 3.68 3.84 1ndyA1 PRO 39 HD3 -0.53 0.19 0.19 -0.04 3.65 3.46 1ndyA1 ALA 40 H -0.02 0.05 -0.21 -0.55 8.40 7.67 1ndyA1 ALA 40 HA -0.02 0.41 0.24 -0.75 4.34 4.21 1ndyA1 ALA 40 HB3 -0.00 -0.09 0.06 -0.04 1.41 1.34 1ndyA1 ASP 41 H -0.01 0.07 0.11 -0.55 8.40 8.03 1ndyA1 ASP 41 HA -0.00 0.33 0.60 -0.75 4.63 4.80 1ndyA1 ASP 41 HB2 -0.01 0.02 0.01 -0.04 2.71 2.69 1ndyA1 ASP 41 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.64 1ndyA1 THR 42 H -0.00 -0.00 0.10 -0.55 8.28 7.83 1ndyA1 THR 42 HA 0.00 0.44 1.01 -0.75 4.39 5.08 1ndyA1 THR 42 HB -0.00 0.15 0.08 -0.04 4.32 4.50 1ndyA1 THR 42 HG23 0.00 -0.11 0.05 -0.04 1.22 1.12 1ndyA1 PRO 43 HA -0.00 0.10 0.53 -0.51 4.44 4.56 1ndyA1 PRO 43 HB2 -0.00 0.06 0.10 -0.04 2.28 2.39 1ndyA1 PRO 43 HB3 -0.00 -0.07 0.06 -0.04 2.02 1.96 1ndyA1 PRO 43 HG2 -0.00 0.09 0.09 -0.04 2.03 2.18 1ndyA1 PRO 43 HG3 0.00 0.05 0.04 -0.04 2.03 2.09 1ndyA1 PRO 43 HD2 0.00 0.09 0.22 -0.04 3.68 3.95 1ndyA1 PRO 43 HD3 0.00 0.25 0.14 -0.04 3.65 4.00 1ndyA1 GLU 44 H -0.00 0.18 0.01 -0.55 8.60 8.24 1ndyA1 GLU 44 HA 0.00 0.11 0.27 -0.75 4.29 3.91 1ndyA1 GLU 44 HB2 0.01 0.08 0.03 -0.04 2.09 2.16 1ndyA1 GLU 44 HB3 0.00 0.04 0.09 -0.04 1.99 2.07 1ndyA1 GLU 44 HG2 0.00 -0.04 -0.03 -0.04 2.34 2.23 1ndyA1 GLU 44 HG3 0.00 0.08 -0.01 -0.04 2.34 2.37 1ndyA1 GLU 45 H 0.00 -0.03 -0.42 -0.55 8.60 7.61 1ndyA1 GLU 45 HA 0.01 0.18 0.39 -0.75 4.29 4.11 1ndyA1 GLU 45 HB2 0.00 -0.09 0.10 -0.04 2.09 2.06 1ndyA1 GLU 45 HB3 0.00 0.00 -0.06 -0.04 1.99 1.89 1ndyA1 GLU 45 HG2 0.01 0.02 0.01 -0.04 2.34 2.33 1ndyA1 GLU 45 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 1ndyA1 LEU 46 H 0.00 0.37 -0.09 -0.55 8.37 8.11 1ndyA1 LEU 46 HA 0.02 0.01 0.49 -0.75 4.35 4.12 1ndyA1 LEU 46 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 1ndyA1 LEU 46 HB3 -0.00 0.05 0.17 -0.04 1.64 1.82 1ndyA1 LEU 46 HG 0.03 -0.02 -0.02 -0.04 1.64 1.60 1ndyA1 LEU 46 HD13 0.02 0.01 -0.09 -0.04 0.93 0.83 1ndyA1 LEU 46 HD23 -0.05 -0.00 -0.15 -0.04 0.89 0.65 1ndyA1 GLN 47 H -0.01 0.72 -0.01 -0.55 8.47 8.63 1ndyA1 GLN 47 HA -0.04 -0.00 0.40 -0.75 4.36 3.96 1ndyA1 GLN 47 HB2 -0.02 -0.12 0.05 -0.04 2.15 2.03 1ndyA1 GLN 47 HB3 0.00 0.09 0.04 -0.04 2.02 2.11 1ndyA1 GLN 47 HG2 0.01 -0.04 -0.05 -0.04 2.40 2.27 1ndyA1 GLN 47 HG3 0.01 0.07 -0.23 -0.04 2.39 2.20 1ndyA1 GLN 47 HE21 -0.07 0.22 0.15 -0.04 6.97 7.24 1ndyA1 GLN 47 HE22 -0.03 -0.05 0.23 -0.04 7.69 7.80 1ndyA1 ASN 48 H 0.01 0.29 -0.44 -0.55 8.53 7.85 1ndyA1 ASN 48 HA 0.03 0.06 0.50 -0.75 4.76 4.61 1ndyA1 ASN 48 HB2 0.02 0.02 0.19 -0.04 2.88 3.07 1ndyA1 ASN 48 HB3 0.03 -0.03 0.03 -0.04 2.79 2.78 1ndyA1 ASN 48 HD21 0.03 -0.05 -0.02 -0.04 7.03 6.95 1ndyA1 ASN 48 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.71 1ndyA1 ILE 49 H 0.03 0.45 0.04 -0.55 8.25 8.22 1ndyA1 ILE 49 HA 0.06 0.09 0.73 -0.75 4.18 4.30 1ndyA1 ILE 49 HB 0.09 -0.00 0.13 -0.04 1.89 2.07 1ndyA1 ILE 49 HG12 0.04 -0.02 -0.01 -0.04 1.49 1.45 1ndyA1 ILE 49 HG13 0.03 0.30 0.06 -0.04 1.21 1.56 1ndyA1 ILE 49 HG23 0.17 -0.02 -0.09 -0.04 0.93 0.95 1ndyA1 ILE 49 HD13 0.00 -0.05 -0.18 -0.04 0.88 0.61 1ndyA1 ILE 50 H 0.02 0.62 0.04 -0.55 8.25 8.39 1ndyA1 ILE 50 HA -0.10 -0.01 0.60 -0.75 4.18 3.92 1ndyA1 ILE 50 HB -0.12 0.02 0.05 -0.04 1.89 1.80 1ndyA1 ILE 50 HG12 -0.09 0.01 0.04 -0.04 1.49 1.42 1ndyA1 ILE 50 HG13 0.09 -0.01 0.01 -0.04 1.21 1.25 1ndyA1 ILE 50 HG23 -0.33 -0.04 -0.15 -0.04 0.93 0.37 1ndyA1 ILE 50 HD13 -0.20 -0.04 -0.08 -0.04 0.88 0.51 1ndyA1 GLY 51 H -0.01 0.35 -0.24 -0.55 8.43 7.98 1ndyA1 GLY 51 HA2 -0.02 0.11 0.24 -0.51 4.01 3.82 1ndyA1 GLY 51 HA3 0.04 -0.02 0.33 -0.51 4.01 3.85 1ndyA1 MET 52 H 0.14 0.31 0.29 -0.55 8.47 8.65 1ndyA1 MET 52 HA 0.08 0.28 1.12 -0.75 4.52 5.25 1ndyA1 MET 52 HB2 0.22 -0.08 0.01 -0.04 2.15 2.26 1ndyA1 MET 52 HB3 0.10 0.02 0.05 -0.04 2.03 2.16 1ndyA1 MET 52 HG2 0.10 0.08 -0.04 -0.04 2.63 2.73 1ndyA1 MET 52 HG3 0.09 0.14 -0.02 -0.04 2.56 2.72 1ndyA1 MET 52 HE3 0.13 0.03 -0.09 -0.04 2.10 2.13 1ndyA1 ASP 53 H 0.07 0.17 0.16 -0.55 8.40 8.26 1ndyA1 ASP 53 HA 0.10 0.16 -0.06 -0.75 4.63 4.07 1ndyA1 ASP 53 HB2 0.17 -0.05 0.25 -0.04 2.71 3.03 1ndyA1 ASP 53 HB3 0.21 0.14 0.22 -0.04 2.70 3.24 1ndyA1 LYS 54 H 0.02 0.17 0.13 -0.55 8.42 8.17 1ndyA1 LYS 54 HA -0.10 0.15 0.72 -0.75 4.32 4.34 1ndyA1 LYS 54 HB2 0.01 -0.04 -0.23 -0.04 1.87 1.58 1ndyA1 LYS 54 HB3 0.01 -0.01 0.02 -0.04 1.79 1.76 1ndyA1 LYS 54 HG2 -0.03 0.18 -0.05 -0.04 1.46 1.52 1ndyA1 LYS 54 HG3 -0.04 0.02 0.10 -0.04 1.46 1.49 1ndyA1 LYS 54 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 1ndyA1 LYS 54 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.63 1ndyA1 LYS 54 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1ndyA1 LYS 54 HE3 0.01 0.01 -0.02 -0.04 2.99 2.96 1ndyA1 PRO 55 HA -0.08 0.15 0.59 -0.51 4.44 4.58 1ndyA1 PRO 55 HB2 -0.09 -0.07 -0.12 -0.04 2.28 1.96 1ndyA1 PRO 55 HB3 -0.13 0.06 -0.24 -0.04 2.02 1.67 1ndyA1 PRO 55 HG2 -0.18 -0.04 0.06 -0.04 2.03 1.84 1ndyA1 PRO 55 HG3 -0.29 0.10 0.01 -0.04 2.03 1.81 1ndyA1 PRO 55 HD2 -0.13 0.03 0.22 -0.04 3.68 3.75 1ndyA1 PRO 55 HD3 -0.30 0.17 0.22 -0.04 3.65 3.69 1ndyA1 LEU 56 H -0.02 0.25 0.23 -0.55 8.37 8.29 1ndyA1 LEU 56 HA 0.02 0.17 0.93 -0.75 4.35 4.72 1ndyA1 LEU 56 HB2 0.14 -0.04 -0.04 -0.04 1.64 1.66 1ndyA1 LEU 56 HB3 0.09 -0.11 0.01 -0.04 1.64 1.59 1ndyA1 LEU 56 HG 0.06 0.18 -0.29 -0.04 1.64 1.55 1ndyA1 LEU 56 HD13 0.13 0.01 -0.11 -0.04 0.93 0.92 1ndyA1 LEU 56 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 1ndyA1 THR 57 H 0.03 0.14 0.13 -0.55 8.28 8.03 1ndyA1 THR 57 HA 0.01 0.13 0.76 -0.75 4.39 4.54 1ndyA1 THR 57 HB 0.02 0.10 0.17 -0.04 4.32 4.57 1ndyA1 THR 57 HG23 0.05 -0.04 -0.08 -0.04 1.22 1.12 1ndyA1 LEU 58 H 0.01 0.14 0.17 -0.55 8.37 8.15 1ndyA1 LEU 58 HA 0.09 0.10 0.46 -0.75 4.35 4.25 1ndyA1 LEU 58 HB2 0.01 0.02 0.16 -0.04 1.64 1.78 1ndyA1 LEU 58 HB3 0.03 0.06 0.13 -0.04 1.64 1.82 1ndyA1 LEU 58 HG 0.08 0.00 -0.13 -0.04 1.64 1.56 1ndyA1 LEU 58 HD13 0.08 -0.01 0.03 -0.04 0.93 0.99 1ndyA1 LEU 58 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1ndyA1 PRO 59 HA 0.09 0.04 0.40 -0.51 4.44 4.47 1ndyA1 PRO 59 HB2 0.05 0.08 -0.03 -0.04 2.28 2.35 1ndyA1 PRO 59 HB3 0.05 0.06 0.06 -0.04 2.02 2.16 1ndyA1 PRO 59 HG2 0.03 0.09 0.04 -0.04 2.03 2.15 1ndyA1 PRO 59 HG3 0.03 0.03 0.04 -0.04 2.03 2.09 1ndyA1 PRO 59 HD2 0.04 0.08 0.04 -0.04 3.68 3.79 1ndyA1 PRO 59 HD3 0.03 0.04 0.13 -0.04 3.65 3.81 1ndyA1 ASP 60 H 0.09 0.12 -0.38 -0.55 8.40 7.67 1ndyA1 ASP 60 HA 0.08 0.09 0.39 -0.75 4.63 4.43 1ndyA1 ASP 60 HB2 0.07 -0.08 0.10 -0.04 2.71 2.77 1ndyA1 ASP 60 HB3 0.08 0.11 0.05 -0.04 2.70 2.90 1ndyA1 PHE 61 H 0.24 0.36 -0.21 -0.55 8.34 8.17 1ndyA1 PHE 61 HA 0.01 0.15 0.52 -0.75 4.62 4.54 1ndyA1 PHE 61 HB2 0.06 0.09 0.03 -0.04 3.15 3.29 1ndyA1 PHE 61 HB3 0.08 -0.02 0.19 -0.04 3.06 3.27 1ndyA1 PHE 61 HD2 0.14 0.03 -0.08 -0.04 7.28 7.33 1ndyA1 PHE 61 HE2 0.21 -0.03 -0.06 -0.04 7.38 7.46 1ndyA1 PHE 61 HZ 0.21 -0.07 -0.05 -0.04 7.32 7.37 1ndyA1 LEU 62 H 0.30 0.53 0.06 -0.55 8.37 8.71 1ndyA1 LEU 62 HA 0.35 -0.00 0.50 -0.75 4.35 4.45 1ndyA1 LEU 62 HB2 0.15 0.09 0.05 -0.04 1.64 1.89 1ndyA1 LEU 62 HB3 0.22 -0.06 0.05 -0.04 1.64 1.81 1ndyA1 LEU 62 HG 0.29 0.19 0.12 -0.04 1.64 2.19 1ndyA1 LEU 62 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.88 1ndyA1 LEU 62 HD23 0.25 -0.02 -0.01 -0.04 0.89 1.07 1ndyA1 ALA 63 H 0.09 0.59 -0.23 -0.55 8.40 8.30 1ndyA1 ALA 63 HA 0.10 -0.03 0.54 -0.75 4.34 4.20 1ndyA1 ALA 63 HB3 0.11 0.05 0.11 -0.04 1.41 1.64 1ndyA1 LYS 64 H -0.24 0.40 -0.37 -0.55 8.42 7.66 1ndyA1 LYS 64 HA -1.19 0.07 0.21 -0.75 4.32 2.67 1ndyA1 LYS 64 HB2 -0.65 -0.02 0.11 -0.04 1.87 1.27 1ndyA1 LYS 64 HB3 -0.50 -0.05 0.11 -0.04 1.79 1.30 1ndyA1 LYS 64 HG2 -0.33 0.03 0.10 -0.04 1.46 1.22 1ndyA1 LYS 64 HG3 -0.26 0.10 0.18 -0.04 1.46 1.44 1ndyA1 LYS 64 HD2 -0.46 -0.11 0.14 -0.04 1.69 1.22 1ndyA1 LYS 64 HD3 -0.29 0.20 0.16 -0.04 1.68 1.71 1ndyA1 LYS 64 HE2 -0.06 -0.01 0.06 -0.04 2.99 2.94 1ndyA1 LYS 64 HE3 -0.01 -0.15 0.01 -0.04 2.99 2.80 1ndyA1 PHE 65 H -0.40 0.18 -0.09 -0.55 8.34 7.48 1ndyA1 PHE 65 HA -1.44 0.01 0.60 -0.75 4.62 3.03 1ndyA1 PHE 65 HB2 -0.21 0.13 0.16 -0.04 3.15 3.19 1ndyA1 PHE 65 HB3 -1.12 -0.05 0.05 -0.04 3.06 1.90 1ndyA1 PHE 65 HD2 -0.42 0.02 0.08 -0.04 7.28 6.92 1ndyA1 PHE 65 HE2 -0.28 -0.02 -0.14 -0.04 7.38 6.89 1ndyA1 PHE 65 HZ -0.07 -0.07 -0.08 -0.04 7.32 7.06 1ndyA1 ASP 66 H 0.07 0.41 0.00 -0.55 8.40 8.33 1ndyA1 ASP 66 HA 0.04 -0.00 0.83 -0.75 4.63 4.75 1ndyA1 ASP 66 HB2 0.18 0.11 0.14 -0.04 2.71 3.10 1ndyA1 ASP 66 HB3 0.19 0.02 0.07 -0.04 2.70 2.94 1ndyA1 TYR 67 H -0.17 0.35 -0.30 -0.55 8.29 7.61 1ndyA1 TYR 67 HA -0.02 0.24 0.62 -0.75 4.56 4.65 1ndyA1 TYR 67 HB2 0.05 -0.08 -0.24 -0.04 3.06 2.74 1ndyA1 TYR 67 HB3 0.01 -0.01 0.12 -0.04 2.98 3.06 1ndyA1 TYR 67 HD2 0.02 -0.06 -0.04 -0.04 7.15 7.03 1ndyA1 TYR 67 HE2 -0.00 -0.05 -0.17 -0.04 6.85 6.59 1ndyA1 TYR 68 H -0.31 0.19 -0.01 -0.55 8.29 7.60 1ndyA1 TYR 68 HA -0.00 0.16 0.53 -0.75 4.56 4.49 1ndyA1 TYR 68 HB2 -0.05 -0.07 0.01 -0.04 3.06 2.91 1ndyA1 TYR 68 HB3 -0.05 0.05 0.00 -0.04 2.98 2.94 1ndyA1 TYR 68 HD2 -0.27 0.08 -0.11 -0.04 7.15 6.81 1ndyA1 TYR 68 HE2 -0.42 0.01 -0.06 -0.04 6.85 6.34 1ndyA1 MET 69 H -0.81 0.37 0.18 -0.55 8.47 7.66 1ndyA1 MET 69 HA -0.22 -0.09 0.43 -0.75 4.52 3.88 1ndyA1 MET 69 HB2 -1.82 0.20 0.07 -0.04 2.15 0.55 1ndyA1 MET 69 HB3 -1.10 -0.02 0.05 -0.04 2.03 0.92 1ndyA1 MET 69 HG2 -1.18 -0.01 0.19 -0.04 2.63 1.60 1ndyA1 MET 69 HG3 -1.27 -0.09 0.06 -0.04 2.56 1.21 1ndyA1 MET 69 HE3 0.10 0.00 -0.02 -0.04 2.10 2.14 1ndyA1 PRO 70 HA 0.05 0.06 0.39 -0.51 4.44 4.43 1ndyA1 PRO 70 HB2 0.04 0.08 -0.13 -0.04 2.28 2.23 1ndyA1 PRO 70 HB3 0.08 0.03 -0.00 -0.04 2.02 2.08 1ndyA1 PRO 70 HG2 0.09 0.16 0.02 -0.04 2.03 2.26 1ndyA1 PRO 70 HG3 0.18 0.01 0.02 -0.04 2.03 2.20 1ndyA1 PRO 70 HD2 -0.08 0.21 -0.70 -0.04 3.68 3.08 1ndyA1 PRO 70 HD3 -0.36 0.05 -0.08 -0.04 3.65 3.22 1ndyA1 ALA 71 H 0.02 0.47 -0.35 -0.55 8.40 8.00 1ndyA1 ALA 71 HA 0.07 0.09 0.50 -0.75 4.34 4.25 1ndyA1 ALA 71 HB3 0.11 -0.01 0.08 -0.04 1.41 1.55 1ndyA1 ILE 72 H -0.01 0.33 -0.24 -0.55 8.25 7.78 1ndyA1 ILE 72 HA -0.14 0.11 0.72 -0.75 4.18 4.13 1ndyA1 ILE 72 HB -0.01 0.00 0.07 -0.04 1.89 1.92 1ndyA1 ILE 72 HG12 0.07 0.08 -0.13 -0.04 1.49 1.46 1ndyA1 ILE 72 HG13 0.06 -0.06 -0.11 -0.04 1.21 1.06 1ndyA1 ILE 72 HG23 -0.07 -0.04 -0.24 -0.04 0.93 0.54 1ndyA1 ILE 72 HD13 0.04 0.02 -0.25 -0.04 0.88 0.65 1ndyA1 ALA 73 H -0.02 0.54 0.18 -0.55 8.40 8.56 1ndyA1 ALA 73 HA 0.04 -0.09 0.41 -0.75 4.34 3.95 1ndyA1 ALA 73 HB3 0.19 0.02 -0.07 -0.04 1.41 1.51 1ndyA1 GLY 74 H 0.03 0.57 0.14 -0.55 8.43 8.62 1ndyA1 GLY 74 HA2 0.01 -0.18 0.33 -0.51 4.01 3.66 1ndyA1 GLY 74 HA3 0.03 0.16 0.42 -0.51 4.01 4.12 1ndyA1 CYS 75 H -0.04 0.49 -0.29 -0.55 8.50 8.10 1ndyA1 CYS 75 HA -0.02 0.12 0.93 -0.75 4.58 4.85 1ndyA1 CYS 75 HB2 -0.02 0.17 -0.07 -0.04 2.97 3.01 1ndyA1 CYS 75 HB3 -0.12 0.27 0.07 -0.04 2.97 3.15 1ndyA1 ARG 76 H -0.02 0.24 0.04 -0.55 8.46 8.16 1ndyA1 ARG 76 HA -0.04 0.03 0.29 -0.75 4.34 3.86 1ndyA1 ARG 76 HB2 -0.01 -0.01 0.14 -0.04 1.90 1.98 1ndyA1 ARG 76 HB3 -0.02 0.03 0.01 -0.04 1.80 1.79 1ndyA1 ARG 76 HG2 -0.02 -0.01 0.04 -0.04 1.67 1.64 1ndyA1 ARG 76 HG3 -0.01 -0.01 0.08 -0.04 1.67 1.68 1ndyA1 ARG 76 HD2 -0.00 0.04 0.04 -0.04 3.22 3.25 1ndyA1 ARG 76 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 1ndyA1 ASP 77 H -0.01 0.13 -0.20 -0.55 8.40 7.77 1ndyA1 ASP 77 HA -0.01 0.09 0.35 -0.75 4.63 4.30 1ndyA1 ASP 77 HB2 0.03 0.03 0.03 -0.04 2.71 2.75 1ndyA1 ASP 77 HB3 0.05 -0.00 0.09 -0.04 2.70 2.79 1ndyA1 ALA 78 H -0.23 0.17 -0.19 -0.55 8.40 7.61 1ndyA1 ALA 78 HA -0.37 0.03 0.57 -0.75 4.34 3.81 1ndyA1 ALA 78 HB3 -0.77 0.07 0.10 -0.04 1.41 0.76 1ndyA1 ILE 79 H -0.12 0.51 -0.14 -0.55 8.25 7.95 1ndyA1 ILE 79 HA -0.09 0.01 0.35 -0.75 4.18 3.69 1ndyA1 ILE 79 HB -0.07 0.09 0.13 -0.04 1.89 1.99 1ndyA1 ILE 79 HG12 -0.08 0.35 -0.07 -0.04 1.49 1.65 1ndyA1 ILE 79 HG13 -0.05 -0.08 -0.11 -0.04 1.21 0.93 1ndyA1 ILE 79 HG23 -0.11 -0.02 -0.12 -0.04 0.93 0.64 1ndyA1 ILE 79 HD13 -0.06 -0.02 -0.13 -0.04 0.88 0.63 1ndyA1 LYS 80 H -0.05 0.54 -0.07 -0.55 8.42 8.28 1ndyA1 LYS 80 HA -0.02 0.07 0.21 -0.75 4.32 3.83 1ndyA1 LYS 80 HB2 -0.03 -0.04 0.11 -0.04 1.87 1.87 1ndyA1 LYS 80 HB3 -0.02 0.09 0.11 -0.04 1.79 1.93 1ndyA1 LYS 80 HG2 -0.00 -0.02 -0.11 -0.04 1.46 1.29 1ndyA1 LYS 80 HG3 -0.00 0.02 0.12 -0.04 1.46 1.56 1ndyA1 LYS 80 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.61 1ndyA1 LYS 80 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 1ndyA1 LYS 80 HE2 -0.05 0.01 -0.12 -0.04 2.99 2.79 1ndyA1 LYS 80 HE3 -0.01 -0.09 -0.21 -0.04 2.99 2.64 1ndyA1 ARG 81 H 0.00 0.56 -0.16 -0.55 8.46 8.30 1ndyA1 ARG 81 HA 0.09 -0.01 0.35 -0.75 4.34 4.02 1ndyA1 ARG 81 HB2 0.09 0.03 0.10 -0.04 1.90 2.08 1ndyA1 ARG 81 HB3 0.10 0.09 0.14 -0.04 1.80 2.09 1ndyA1 ARG 81 HG2 0.14 -0.02 -0.23 -0.04 1.67 1.52 1ndyA1 ARG 81 HG3 0.14 -0.10 -0.01 -0.04 1.67 1.66 1ndyA1 ARG 81 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 1ndyA1 ARG 81 HD3 0.02 0.02 -0.02 -0.04 3.22 3.21 1ndyA1 ILE 82 H 0.02 0.72 -0.09 -0.55 8.25 8.35 1ndyA1 ILE 82 HA 0.08 -0.03 0.51 -0.75 4.18 3.98 1ndyA1 ILE 82 HB 0.04 -0.01 0.00 -0.04 1.89 1.88 1ndyA1 ILE 82 HG12 -0.04 0.19 0.11 -0.04 1.49 1.71 1ndyA1 ILE 82 HG13 -0.05 0.05 0.02 -0.04 1.21 1.19 1ndyA1 ILE 82 HG23 0.04 0.00 -0.01 -0.04 0.93 0.93 1ndyA1 ILE 82 HD13 -0.02 -0.03 -0.15 -0.04 0.88 0.63 1ndyA1 ALA 83 H 0.02 0.48 -0.26 -0.55 8.40 8.09 1ndyA1 ALA 83 HA 0.05 -0.02 0.31 -0.75 4.34 3.92 1ndyA1 ALA 83 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 1ndyA1 TYR 84 H 0.21 0.55 0.00 -0.55 8.29 8.50 1ndyA1 TYR 84 HA 0.13 0.18 0.49 -0.75 4.56 4.60 1ndyA1 TYR 84 HB2 0.06 0.00 0.16 -0.04 3.06 3.25 1ndyA1 TYR 84 HB3 0.08 0.04 0.17 -0.04 2.98 3.22 1ndyA1 TYR 84 HD2 0.09 0.04 -0.04 -0.04 7.15 7.20 1ndyA1 TYR 84 HE2 0.06 0.04 -0.21 -0.04 6.85 6.70 1ndyA1 GLU 85 H 0.19 0.69 -0.03 -0.55 8.60 8.92 1ndyA1 GLU 85 HA -0.12 0.04 0.45 -0.75 4.29 3.91 1ndyA1 GLU 85 HB2 0.07 0.08 0.09 -0.04 2.09 2.30 1ndyA1 GLU 85 HB3 -0.00 -0.10 0.03 -0.04 1.99 1.88 1ndyA1 GLU 85 HG2 0.10 -0.02 0.01 -0.04 2.34 2.39 1ndyA1 GLU 85 HG3 0.21 0.11 0.06 -0.04 2.34 2.68 1ndyA1 PHE 86 H 0.17 0.59 -0.20 -0.55 8.34 8.35 1ndyA1 PHE 86 HA -0.05 -0.03 0.51 -0.75 4.62 4.30 1ndyA1 PHE 86 HB2 -0.01 0.12 0.12 -0.04 3.15 3.34 1ndyA1 PHE 86 HB3 -0.02 0.22 0.11 -0.04 3.06 3.34 1ndyA1 PHE 86 HD2 0.00 0.11 -0.10 -0.04 7.28 7.25 1ndyA1 PHE 86 HE2 0.01 -0.02 -0.19 -0.04 7.38 7.14 1ndyA1 PHE 86 HZ 0.01 -0.04 -0.18 -0.04 7.32 7.07 1ndyA1 VAL 87 H 0.02 0.42 -0.31 -0.55 8.24 7.82 1ndyA1 VAL 87 HA -0.29 -0.00 0.33 -0.75 4.13 3.41 1ndyA1 VAL 87 HB 0.03 0.15 0.20 -0.04 2.12 2.45 1ndyA1 VAL 87 HG13 0.06 -0.01 -0.27 -0.04 0.97 0.70 1ndyA1 VAL 87 HG23 0.15 0.08 0.06 -0.04 0.95 1.19 1ndyA1 GLU 88 H -0.45 0.42 -0.10 -0.55 8.60 7.92 1ndyA1 GLU 88 HA -1.14 0.08 0.44 -0.75 4.29 2.90 1ndyA1 GLU 88 HB2 -1.23 0.06 0.13 -0.04 2.09 1.01 1ndyA1 GLU 88 HB3 -0.51 0.08 0.15 -0.04 1.99 1.67 1ndyA1 GLU 88 HG2 -0.57 -0.04 -0.13 -0.04 2.34 1.56 1ndyA1 GLU 88 HG3 -1.54 0.03 0.05 -0.04 2.34 0.85 1ndyA1 MET 89 H -0.35 0.56 -0.16 -0.55 8.47 7.97 1ndyA1 MET 89 HA -0.24 0.00 0.57 -0.75 4.52 4.10 1ndyA1 MET 89 HB2 -0.36 0.21 0.17 -0.04 2.15 2.12 1ndyA1 MET 89 HB3 -0.21 -0.11 -0.08 -0.04 2.03 1.60 1ndyA1 MET 89 HG2 -0.10 -0.07 -0.02 -0.04 2.63 2.40 1ndyA1 MET 89 HG3 -0.14 0.07 0.02 -0.04 2.56 2.47 1ndyA1 MET 89 HE3 -0.02 -0.02 -0.06 -0.04 2.10 1.95 1ndyA1 LYS 90 H -0.49 0.56 -0.19 -0.55 8.42 7.74 1ndyA1 LYS 90 HA -0.21 -0.09 0.48 -0.75 4.32 3.75 1ndyA1 LYS 90 HB2 -0.32 0.23 0.03 -0.04 1.87 1.77 1ndyA1 LYS 90 HB3 -0.18 -0.06 -0.11 -0.04 1.79 1.40 1ndyA1 LYS 90 HG2 -1.04 0.21 0.02 -0.04 1.46 0.61 1ndyA1 LYS 90 HG3 -0.51 -0.02 -0.11 -0.04 1.46 0.79 1ndyA1 LYS 90 HD2 -0.00 -0.05 -0.11 -0.04 1.69 1.48 1ndyA1 LYS 90 HD3 -0.10 -0.03 -0.05 -0.04 1.68 1.46 1ndyA1 LYS 90 HE2 -0.22 0.01 -0.20 -0.04 2.99 2.53 1ndyA1 LYS 90 HE3 -0.32 0.04 -0.10 -0.04 2.99 2.57 1ndyA1 ALA 91 H -0.27 0.57 -0.23 -0.55 8.40 7.92 1ndyA1 ALA 91 HA -0.09 0.14 0.56 -0.75 4.34 4.19 1ndyA1 ALA 91 HB3 -0.14 0.04 0.10 -0.04 1.41 1.37 1ndyA1 LYS 92 H -0.20 0.39 -0.13 -0.55 8.42 7.93 1ndyA1 LYS 92 HA -0.10 0.09 0.37 -0.75 4.32 3.93 1ndyA1 LYS 92 HB2 -0.12 0.02 0.10 -0.04 1.87 1.82 1ndyA1 LYS 92 HB3 -0.10 -0.06 0.11 -0.04 1.79 1.70 1ndyA1 LYS 92 HG2 -0.20 0.14 0.11 -0.04 1.46 1.47 1ndyA1 LYS 92 HG3 -0.17 -0.07 0.03 -0.04 1.46 1.21 1ndyA1 LYS 92 HD2 -0.09 0.03 -0.01 -0.04 1.69 1.57 1ndyA1 LYS 92 HD3 -0.12 -0.02 -0.01 -0.04 1.68 1.48 1ndyA1 LYS 92 HE2 -0.08 -0.04 -0.00 -0.04 2.99 2.82 1ndyA1 LYS 92 HE3 -0.08 0.00 0.02 -0.04 2.99 2.90 1ndyA1 ASP 93 H -0.12 0.32 -0.34 -0.55 8.40 7.71 1ndyA1 ASP 93 HA -0.09 0.02 0.66 -0.75 4.63 4.47 1ndyA1 ASP 93 HB2 -0.08 0.14 0.09 -0.04 2.71 2.82 1ndyA1 ASP 93 HB3 -0.07 -0.10 0.15 -0.04 2.70 2.64 1ndyA1 GLY 94 H -0.08 0.51 -0.53 -0.55 8.43 7.77 1ndyA1 GLY 94 HA2 -0.06 0.08 0.29 -0.51 4.01 3.81 1ndyA1 GLY 94 HA3 -0.08 0.04 0.48 -0.51 4.01 3.94 1ndyA1 VAL 95 H -0.06 0.33 -0.19 -0.55 8.24 7.78 1ndyA1 VAL 95 HA 0.01 0.11 0.67 -0.75 4.13 4.17 1ndyA1 VAL 95 HB -0.06 0.11 -0.03 -0.04 2.12 2.10 1ndyA1 VAL 95 HG13 -0.00 -0.05 -0.23 -0.04 0.97 0.65 1ndyA1 VAL 95 HG23 -0.01 -0.04 -0.14 -0.04 0.95 0.73 1ndyA1 VAL 96 H 0.05 0.51 0.38 -0.55 8.24 8.63 1ndyA1 VAL 96 HA 0.02 0.30 1.06 -0.75 4.13 4.76 1ndyA1 VAL 96 HB 0.02 -0.02 0.15 -0.04 2.12 2.23 1ndyA1 VAL 96 HG13 -0.01 0.03 -0.02 -0.04 0.97 0.93 1ndyA1 VAL 96 HG23 0.03 0.02 -0.01 -0.04 0.95 0.95 1ndyA1 TYR 97 H 0.10 0.22 0.27 -0.55 8.29 8.34 1ndyA1 TYR 97 HA 0.02 0.39 0.78 -0.75 4.56 4.99 1ndyA1 TYR 97 HB2 -0.01 0.05 -0.09 -0.04 3.06 2.97 1ndyA1 TYR 97 HB3 -0.00 -0.08 0.02 -0.04 2.98 2.87 1ndyA1 TYR 97 HD2 -0.00 -0.02 -0.17 -0.04 7.15 6.92 1ndyA1 TYR 97 HE2 -0.00 -0.03 -0.21 -0.04 6.85 6.56 1ndyA1 VAL 98 H -0.55 0.61 0.26 -0.55 8.24 8.02 1ndyA1 VAL 98 HA -0.18 0.31 0.92 -0.75 4.13 4.42 1ndyA1 VAL 98 HB -0.04 -0.04 -0.25 -0.04 2.12 1.75 1ndyA1 VAL 98 HG13 0.03 0.02 -0.13 -0.04 0.97 0.85 1ndyA1 VAL 98 HG23 0.19 -0.03 -0.26 -0.04 0.95 0.80 1ndyA1 GLU 99 H -0.10 0.48 0.29 -0.55 8.60 8.71 1ndyA1 GLU 99 HA -0.09 0.32 0.86 -0.75 4.29 4.63 1ndyA1 GLU 99 HB2 -0.01 -0.02 0.18 -0.04 2.09 2.19 1ndyA1 GLU 99 HB3 0.04 -0.01 -0.10 -0.04 1.99 1.88 1ndyA1 GLU 99 HG2 0.12 0.03 -0.07 -0.04 2.34 2.38 1ndyA1 GLU 99 HG3 -0.05 -0.02 -0.23 -0.04 2.34 2.00 1ndyA1 VAL 100 H -0.01 0.69 0.26 -0.55 8.24 8.63 1ndyA1 VAL 100 HA -0.10 0.17 0.83 -0.75 4.13 4.28 1ndyA1 VAL 100 HB -0.21 0.01 -0.14 -0.04 2.12 1.75 1ndyA1 VAL 100 HG13 -0.07 0.05 -0.07 -0.04 0.97 0.84 1ndyA1 VAL 100 HG23 -0.92 -0.02 -0.13 -0.04 0.95 -0.16 1ndyA1 ARG 101 H -0.10 0.55 0.38 -0.55 8.46 8.73 1ndyA1 ARG 101 HA -0.01 0.37 1.15 -0.75 4.34 5.09 1ndyA1 ARG 101 HB2 -0.10 0.02 -0.05 -0.04 1.90 1.73 1ndyA1 ARG 101 HB3 -0.13 0.05 -0.15 -0.04 1.80 1.52 1ndyA1 ARG 101 HG2 -0.36 0.13 -0.03 -0.04 1.67 1.37 1ndyA1 ARG 101 HG3 -0.29 -0.11 -0.29 -0.04 1.67 0.93 1ndyA1 ARG 101 HD2 -1.09 -0.08 -0.22 -0.04 3.22 1.79 1ndyA1 ARG 101 HD3 -0.25 -0.04 -0.20 -0.04 3.22 2.70 1ndyA1 TYR 102 H -0.31 0.69 0.41 -0.55 8.29 8.52 1ndyA1 TYR 102 HA 0.12 0.01 0.33 -0.75 4.56 4.26 1ndyA1 TYR 102 HB2 0.06 0.04 0.01 -0.04 3.06 3.13 1ndyA1 TYR 102 HB3 0.01 -0.01 -0.00 -0.04 2.98 2.94 1ndyA1 TYR 102 HD2 -0.03 0.01 -0.50 -0.04 7.15 6.59 1ndyA1 TYR 102 HE2 -0.05 0.00 -0.20 -0.04 6.85 6.56 1ndyA1 SER 103 H 0.20 0.14 0.09 -0.55 8.46 8.34 1ndyA1 SER 103 HA -0.03 0.24 1.01 -0.75 4.49 4.95 1ndyA1 SER 103 HB2 0.16 0.12 0.05 -0.04 3.95 4.24 1ndyA1 SER 103 HB3 0.20 -0.02 0.16 -0.04 3.93 4.23 1ndyA1 PRO 104 HA 0.24 0.13 0.37 -0.51 4.44 4.66 1ndyA1 PRO 104 HB2 -0.16 0.09 -0.01 -0.04 2.28 2.15 1ndyA1 PRO 104 HB3 0.11 0.07 0.00 -0.04 2.02 2.15 1ndyA1 PRO 104 HG2 -0.16 0.03 0.03 -0.04 2.03 1.89 1ndyA1 PRO 104 HG3 -0.13 0.10 0.04 -0.04 2.03 2.00 1ndyA1 PRO 104 HD2 0.03 0.14 0.26 -0.04 3.68 4.06 1ndyA1 PRO 104 HD3 -0.30 0.24 0.24 -0.04 3.65 3.79 1ndyA1 HIS 105 H -0.04 0.13 -0.14 -0.55 8.41 7.82 1ndyA1 HIS 105 HA -0.40 0.10 0.40 -0.75 4.63 3.98 1ndyA1 HIS 105 HB2 -0.81 -0.06 0.04 -0.04 3.26 2.40 1ndyA1 HIS 105 HB3 -1.88 0.09 -0.01 -0.04 3.20 1.36 1ndyA1 HIS 105 HD2 -0.99 0.05 0.06 -0.04 6.97 6.05 1ndyA1 HIS 105 HE1 -0.10 0.05 0.03 -0.04 7.75 7.69 1ndyA1 LEU 106 H 0.08 0.12 -0.47 -0.55 8.37 7.55 1ndyA1 LEU 106 HA 0.07 0.14 0.25 -0.75 4.35 4.05 1ndyA1 LEU 106 HB2 0.31 0.03 0.04 -0.04 1.64 1.98 1ndyA1 LEU 106 HB3 0.66 0.04 0.08 -0.04 1.64 2.38 1ndyA1 LEU 106 HG 0.27 -0.10 -0.03 -0.04 1.64 1.74 1ndyA1 LEU 106 HD13 0.28 -0.03 -0.02 -0.04 0.93 1.12 1ndyA1 LEU 106 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 1ndyA1 LEU 107 H 0.09 0.25 -0.54 -0.55 8.37 7.62 1ndyA1 LEU 107 HA 0.18 0.16 0.78 -0.75 4.35 4.71 1ndyA1 LEU 107 HB2 0.08 0.04 -0.00 -0.04 1.64 1.71 1ndyA1 LEU 107 HB3 0.02 -0.06 0.04 -0.04 1.64 1.60 1ndyA1 LEU 107 HG 0.08 0.00 -0.13 -0.04 1.64 1.55 1ndyA1 LEU 107 HD13 -0.03 -0.01 -0.14 -0.04 0.93 0.71 1ndyA1 LEU 107 HD23 0.06 0.04 -0.11 -0.04 0.89 0.84 1ndyA1 ALA 108 H 0.00 0.40 -0.13 -0.55 8.40 8.12 1ndyA1 ALA 108 HA -0.01 0.08 0.87 -0.75 4.34 4.52 1ndyA1 ALA 108 HB3 -0.11 0.05 -0.07 -0.04 1.41 1.24 1ndyA1 ASN 109 H -0.01 0.30 0.28 -0.55 8.53 8.56 1ndyA1 ASN 109 HA 0.02 0.27 0.68 -0.75 4.76 4.98 1ndyA1 ASN 109 HB2 0.04 0.24 0.08 -0.04 2.88 3.20 1ndyA1 ASN 109 HB3 0.05 0.09 -0.18 -0.04 2.79 2.71 1ndyA1 ASN 109 HD21 0.02 -0.10 0.12 -0.04 7.03 7.02 1ndyA1 ASN 109 HD22 0.03 0.21 0.01 -0.04 7.74 7.95 1ndyA1 SER 110 H -0.03 0.41 0.18 -0.55 8.46 8.48 1ndyA1 SER 110 HA -0.00 0.17 0.23 -0.75 4.49 4.13 1ndyA1 SER 110 HB2 -0.00 -0.13 0.11 -0.04 3.95 3.89 1ndyA1 SER 110 HB3 0.00 0.29 0.13 -0.04 3.93 4.31 1ndyA1 LYS 111 H -0.00 0.19 0.11 -0.55 8.42 8.16 1ndyA1 LYS 111 HA 0.01 0.04 0.31 -0.75 4.32 3.93 1ndyA1 LYS 111 HB2 -0.03 0.02 0.11 -0.04 1.87 1.93 1ndyA1 LYS 111 HB3 -0.01 0.01 0.24 -0.04 1.79 1.99 1ndyA1 LYS 111 HG2 0.00 0.04 0.07 -0.04 1.46 1.54 1ndyA1 LYS 111 HG3 -0.01 -0.02 -0.10 -0.04 1.46 1.29 1ndyA1 LYS 111 HD2 -0.01 -0.03 0.05 -0.04 1.69 1.67 1ndyA1 LYS 111 HD3 0.00 0.03 0.03 -0.04 1.68 1.71 1ndyA1 LYS 111 HE2 -0.00 0.04 0.00 -0.04 2.99 3.00 1ndyA1 LYS 111 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.89 1ndyA1 VAL 112 H 0.01 0.18 -0.29 -0.55 8.24 7.59 1ndyA1 VAL 112 HA 0.00 0.07 0.61 -0.75 4.13 4.06 1ndyA1 VAL 112 HB -0.14 0.05 -0.23 -0.04 2.12 1.77 1ndyA1 VAL 112 HG13 -0.05 0.01 -0.30 -0.04 0.97 0.59 1ndyA1 VAL 112 HG23 -0.31 0.02 -0.22 -0.04 0.95 0.40 1ndyA1 GLU 113 H 0.30 0.23 0.02 -0.55 8.60 8.60 1ndyA1 GLU 113 HA 0.14 0.01 0.60 -0.75 4.29 4.28 1ndyA1 GLU 113 HB2 0.11 -0.06 -0.21 -0.04 2.09 1.89 1ndyA1 GLU 113 HB3 0.12 0.03 -0.09 -0.04 1.99 2.01 1ndyA1 GLU 113 HG2 0.06 0.03 0.03 -0.04 2.34 2.42 1ndyA1 GLU 113 HG3 0.05 0.00 -0.07 -0.04 2.34 2.28 1ndyA1 PRO 114 HA 0.07 0.03 0.39 -0.51 4.44 4.42 1ndyA1 PRO 114 HB2 0.02 0.13 -0.10 -0.04 2.28 2.29 1ndyA1 PRO 114 HB3 0.01 0.03 0.08 -0.04 2.02 2.11 1ndyA1 PRO 114 HG2 0.01 -0.01 0.01 -0.04 2.03 2.00 1ndyA1 PRO 114 HG3 -0.04 0.03 0.05 -0.04 2.03 2.03 1ndyA1 PRO 114 HD2 -0.10 0.10 0.52 -0.04 3.68 4.16 1ndyA1 PRO 114 HD3 -0.03 0.07 0.05 -0.04 3.65 3.71 1ndyA1 ILE 115 H 0.05 0.08 0.10 -0.55 8.25 7.93 1ndyA1 ILE 115 HA 0.03 0.11 0.40 -0.75 4.18 3.96 1ndyA1 ILE 115 HB 0.03 -0.02 0.04 -0.04 1.89 1.90 1ndyA1 ILE 115 HG12 0.03 0.14 0.03 -0.04 1.49 1.66 1ndyA1 ILE 115 HG13 0.03 -0.15 0.13 -0.04 1.21 1.18 1ndyA1 ILE 115 HG23 0.03 0.04 -0.22 -0.04 0.93 0.74 1ndyA1 ILE 115 HD13 0.02 0.02 -0.01 -0.04 0.88 0.87 1ndyA1 PRO 116 HA -0.33 -0.03 0.24 -0.51 4.44 3.81 1ndyA1 PRO 116 HB2 -1.04 0.09 -0.19 -0.04 2.28 1.10 1ndyA1 PRO 116 HB3 -0.69 -0.11 0.00 -0.04 2.02 1.18 1ndyA1 PRO 116 HG2 0.00 0.20 -0.02 -0.04 2.03 2.18 1ndyA1 PRO 116 HG3 -0.12 0.00 -0.02 -0.04 2.03 1.86 1ndyA1 PRO 116 HD2 -0.02 0.19 0.11 -0.04 3.68 3.92 1ndyA1 PRO 116 HD3 -0.03 0.08 0.09 -0.04 3.65 3.74 1ndyA1 TRP 117 H -0.51 0.05 0.11 -0.55 7.97 7.08 1ndyA1 TRP 117 HA 0.04 -0.02 0.33 -0.75 4.62 4.21 1ndyA1 TRP 117 HB2 0.04 0.17 -0.06 -0.04 3.23 3.33 1ndyA1 TRP 117 HB3 0.03 0.08 0.08 -0.04 3.23 3.38 1ndyA1 TRP 117 HD1 0.03 0.11 -0.25 -0.04 7.22 7.06 1ndyA1 TRP 117 HE1 0.03 0.50 0.15 -0.04 10.20 10.83 1ndyA1 TRP 117 HE3 0.02 0.07 -0.06 -0.04 7.59 7.58 1ndyA1 TRP 117 HZ2 -0.06 -0.08 -0.01 -0.04 7.44 7.25 1ndyA1 TRP 117 HZ3 0.00 0.01 -0.08 -0.04 7.13 7.02 1ndyA1 TRP 117 HH2 -0.23 -0.08 -0.02 -0.04 7.19 6.82 1ndyA1 ASN 118 H 0.05 0.05 -0.25 -0.55 8.53 7.83 1ndyA1 ASN 118 HA 0.06 -0.04 0.25 -0.75 4.76 4.28 1ndyA1 ASN 118 HB2 0.12 0.22 -0.11 -0.04 2.88 3.07 1ndyA1 ASN 118 HB3 0.07 -0.04 0.10 -0.04 2.79 2.88 1ndyA1 ASN 118 HD21 0.06 -0.05 -0.03 -0.04 7.03 6.96 1ndyA1 ASN 118 HD22 0.05 0.03 0.00 -0.04 7.74 7.79 1ndyA1 GLN 119 H 0.11 0.31 -0.60 -0.55 8.47 7.74 1ndyA1 GLN 119 HA 0.10 0.08 0.17 -0.75 4.36 3.96 1ndyA1 GLN 119 HB2 0.08 -0.10 -0.12 -0.04 2.15 1.97 1ndyA1 GLN 119 HB3 0.08 0.09 -0.11 -0.04 2.02 2.04 1ndyA1 GLN 119 HG2 0.14 0.02 -0.08 -0.04 2.40 2.45 1ndyA1 GLN 119 HG3 0.25 0.11 -0.08 -0.04 2.39 2.63 1ndyA1 GLN 119 HE21 0.17 0.14 -0.26 -0.04 6.97 6.97 1ndyA1 GLN 119 HE22 0.18 0.17 -0.11 -0.04 7.69 7.89 1ndyA1 ALA 120 H 0.05 0.11 0.15 -0.55 8.40 8.17 1ndyA1 ALA 120 HA 0.04 0.10 0.94 -0.75 4.34 4.66 1ndyA1 ALA 120 HB3 0.03 -0.00 0.11 -0.04 1.41 1.51 1ndyA1 GLU 121 H 0.02 0.02 0.16 -0.55 8.60 8.26 1ndyA1 GLU 121 HA 0.02 0.27 0.63 -0.75 4.29 4.46 1ndyA1 GLU 121 HB2 0.02 -0.05 0.21 -0.04 2.09 2.23 1ndyA1 GLU 121 HB3 0.02 -0.03 0.13 -0.04 1.99 2.06 1ndyA1 GLU 121 HG2 0.01 0.14 0.18 -0.04 2.34 2.62 1ndyA1 GLU 121 HG3 0.01 0.03 0.22 -0.04 2.34 2.56 1ndyA1 GLY 122 H 0.01 0.39 0.16 -0.55 8.43 8.44 1ndyA1 GLY 122 HA2 0.01 0.17 0.74 -0.51 4.01 4.42 1ndyA1 GLY 122 HA3 0.02 0.00 0.32 -0.51 4.01 3.84 1ndyA1 ASP 123 H 0.01 0.16 0.09 -0.55 8.40 8.11 1ndyA1 ASP 123 HA -0.00 0.22 0.82 -0.75 4.63 4.91 1ndyA1 ASP 123 HB2 0.00 -0.02 0.18 -0.04 2.71 2.83 1ndyA1 ASP 123 HB3 0.00 0.08 -0.20 -0.04 2.70 2.54 1ndyA1 LEU 124 H -0.00 0.13 0.03 -0.55 8.37 7.98 1ndyA1 LEU 124 HA -0.02 0.13 0.79 -0.75 4.35 4.49 1ndyA1 LEU 124 HB2 -0.01 0.11 0.16 -0.04 1.64 1.86 1ndyA1 LEU 124 HB3 -0.02 -0.13 0.26 -0.04 1.64 1.71 1ndyA1 LEU 124 HG -0.02 -0.04 -0.09 -0.04 1.64 1.45 1ndyA1 LEU 124 HD13 -0.03 0.01 -0.12 -0.04 0.93 0.75 1ndyA1 LEU 124 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.80 1ndyA1 THR 125 H -0.03 0.16 0.04 -0.55 8.28 7.91 1ndyA1 THR 125 HA -0.06 0.50 1.01 -0.75 4.39 5.08 1ndyA1 THR 125 HB -0.06 0.10 0.12 -0.04 4.32 4.44 1ndyA1 THR 125 HG23 -0.02 0.04 -0.11 -0.04 1.22 1.09 1ndyA1 PRO 126 HA -0.20 0.15 0.33 -0.51 4.44 4.21 1ndyA1 PRO 126 HB2 -0.40 0.02 0.03 -0.04 2.28 1.88 1ndyA1 PRO 126 HB3 -0.79 -0.08 -0.14 -0.04 2.02 0.97 1ndyA1 PRO 126 HG2 -0.38 0.13 0.08 -0.04 2.03 1.82 1ndyA1 PRO 126 HG3 -0.34 0.06 -0.00 -0.04 2.03 1.71 1ndyA1 PRO 126 HD2 -0.14 0.04 0.23 -0.04 3.68 3.78 1ndyA1 PRO 126 HD3 -0.12 0.57 0.30 -0.04 3.65 4.36 1ndyA1 ASP 127 H -0.09 0.18 -0.11 -0.55 8.40 7.83 1ndyA1 ASP 127 HA -0.01 0.10 0.46 -0.75 4.63 4.42 1ndyA1 ASP 127 HB2 0.02 0.05 0.09 -0.04 2.71 2.83 1ndyA1 ASP 127 HB3 0.01 -0.06 0.08 -0.04 2.70 2.69 1ndyA1 GLU 128 H -0.04 0.05 -0.25 -0.55 8.60 7.81 1ndyA1 GLU 128 HA -0.04 0.07 0.52 -0.75 4.29 4.08 1ndyA1 GLU 128 HB2 -0.02 0.01 0.12 -0.04 2.09 2.16 1ndyA1 GLU 128 HB3 -0.04 0.02 0.12 -0.04 1.99 2.06 1ndyA1 GLU 128 HG2 -0.03 0.00 -0.10 -0.04 2.34 2.17 1ndyA1 GLU 128 HG3 -0.02 0.03 0.07 -0.04 2.34 2.39 1ndyA1 VAL 129 H -0.07 0.53 -0.26 -0.55 8.24 7.89 1ndyA1 VAL 129 HA -0.07 -0.01 0.43 -0.75 4.13 3.73 1ndyA1 VAL 129 HB -0.05 0.13 0.09 -0.04 2.12 2.24 1ndyA1 VAL 129 HG13 -0.00 -0.03 -0.13 -0.04 0.97 0.77 1ndyA1 VAL 129 HG23 -0.04 0.02 -0.22 -0.04 0.95 0.67 1ndyA1 VAL 130 H -0.12 0.46 -0.16 -0.55 8.24 7.86 1ndyA1 VAL 130 HA 0.02 -0.03 0.29 -0.75 4.13 3.65 1ndyA1 VAL 130 HB -0.46 0.12 0.16 -0.04 2.12 1.90 1ndyA1 VAL 130 HG13 -0.31 0.01 -0.06 -0.04 0.97 0.57 1ndyA1 VAL 130 HG23 -0.05 0.02 0.01 -0.04 0.95 0.90 1ndyA1 SER 131 H -0.25 0.50 -0.22 -0.55 8.46 7.94 1ndyA1 SER 131 HA -0.25 0.05 0.43 -0.75 4.49 3.96 1ndyA1 SER 131 HB2 -0.16 0.00 0.06 -0.04 3.95 3.81 1ndyA1 SER 131 HB3 -0.09 0.09 0.19 -0.04 3.93 4.08 1ndyA1 LEU 132 H -0.09 0.54 -0.06 -0.55 8.37 8.21 1ndyA1 LEU 132 HA -0.04 0.01 0.36 -0.75 4.35 3.92 1ndyA1 LEU 132 HB2 -0.07 0.10 0.09 -0.04 1.64 1.71 1ndyA1 LEU 132 HB3 -0.05 -0.08 -0.01 -0.04 1.64 1.45 1ndyA1 LEU 132 HG -0.05 0.12 0.08 -0.04 1.64 1.75 1ndyA1 LEU 132 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 1ndyA1 LEU 132 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.83 1ndyA1 VAL 133 H -0.11 0.53 -0.22 -0.55 8.24 7.89 1ndyA1 VAL 133 HA -0.11 0.02 0.37 -0.75 4.13 3.65 1ndyA1 VAL 133 HB -0.09 0.07 0.08 -0.04 2.12 2.14 1ndyA1 VAL 133 HG13 -0.20 -0.02 -0.24 -0.04 0.97 0.47 1ndyA1 VAL 133 HG23 -0.48 0.02 -0.08 -0.04 0.95 0.36 1ndyA1 ASN 134 H -0.08 0.74 -0.10 -0.55 8.53 8.55 1ndyA1 ASN 134 HA 0.01 -0.04 0.41 -0.75 4.76 4.39 1ndyA1 ASN 134 HB2 -0.04 0.17 0.17 -0.04 2.88 3.14 1ndyA1 ASN 134 HB3 0.02 -0.01 -0.02 -0.04 2.79 2.75 1ndyA1 ASN 134 HD21 -0.23 -0.09 0.01 -0.04 7.03 6.68 1ndyA1 ASN 134 HD22 -0.16 0.01 0.05 -0.04 7.74 7.60 1ndyA1 GLN 135 H -0.02 0.52 -0.15 -0.55 8.47 8.28 1ndyA1 GLN 135 HA 0.02 0.00 0.45 -0.75 4.36 4.09 1ndyA1 GLN 135 HB2 -0.01 0.08 0.20 -0.04 2.15 2.38 1ndyA1 GLN 135 HB3 0.00 -0.05 0.02 -0.04 2.02 1.94 1ndyA1 GLN 135 HG2 0.01 -0.03 0.04 -0.04 2.40 2.37 1ndyA1 GLN 135 HG3 -0.01 0.26 0.11 -0.04 2.39 2.71 1ndyA1 GLN 135 HE21 -0.01 -0.06 -0.11 -0.04 6.97 6.75 1ndyA1 GLN 135 HE22 -0.02 0.05 -0.47 -0.04 7.69 7.20 1ndyA1 GLY 136 H 0.02 0.62 -0.02 -0.55 8.43 8.50 1ndyA1 GLY 136 HA2 0.13 -0.02 0.40 -0.51 4.01 4.02 1ndyA1 GLY 136 HA3 0.11 0.11 0.36 -0.51 4.01 4.08 1ndyA1 LEU 137 H 0.06 0.59 -0.28 -0.55 8.37 8.20 1ndyA1 LEU 137 HA 0.13 0.04 0.25 -0.75 4.35 4.02 1ndyA1 LEU 137 HB2 0.06 0.16 0.10 -0.04 1.64 1.91 1ndyA1 LEU 137 HB3 0.08 0.01 -0.15 -0.04 1.64 1.54 1ndyA1 LEU 137 HG 0.11 -0.01 -0.11 -0.04 1.64 1.60 1ndyA1 LEU 137 HD13 0.12 -0.05 -0.07 -0.04 0.93 0.88 1ndyA1 LEU 137 HD23 0.04 -0.03 -0.24 -0.04 0.89 0.62 1ndyA1 GLN 138 H 0.07 0.68 -0.02 -0.55 8.47 8.65 1ndyA1 GLN 138 HA 0.07 0.04 0.59 -0.75 4.36 4.29 1ndyA1 GLN 138 HB2 0.05 0.03 0.16 -0.04 2.15 2.34 1ndyA1 GLN 138 HB3 0.05 -0.05 0.08 -0.04 2.02 2.05 1ndyA1 GLN 138 HG2 0.06 -0.01 0.06 -0.04 2.40 2.47 1ndyA1 GLN 138 HG3 0.06 0.10 0.08 -0.04 2.39 2.58 1ndyA1 GLN 138 HE21 0.06 0.04 -0.09 -0.04 6.97 6.94 1ndyA1 GLN 138 HE22 0.06 0.01 -0.03 -0.04 7.69 7.69 1ndyA1 GLU 139 H 0.08 0.73 0.08 -0.55 8.60 8.95 1ndyA1 GLU 139 HA 0.07 0.02 0.69 -0.75 4.29 4.32 1ndyA1 GLU 139 HB2 0.19 0.04 0.11 -0.04 2.09 2.38 1ndyA1 GLU 139 HB3 0.10 -0.06 0.02 -0.04 1.99 2.01 1ndyA1 GLU 139 HG2 0.02 -0.04 0.05 -0.04 2.34 2.33 1ndyA1 GLU 139 HG3 0.04 0.16 0.14 -0.04 2.34 2.64 1ndyA1 GLY 140 H 0.22 0.67 -0.14 -0.55 8.43 8.63 1ndyA1 GLY 140 HA2 -0.18 -0.03 0.45 -0.51 4.01 3.73 1ndyA1 GLY 140 HA3 0.07 0.06 0.40 -0.51 4.01 4.03 1ndyA1 GLU 141 H 0.08 0.64 -0.06 -0.55 8.60 8.72 1ndyA1 GLU 141 HA 0.06 0.06 0.65 -0.75 4.29 4.30 1ndyA1 GLU 141 HB2 0.06 -0.02 0.24 -0.04 2.09 2.33 1ndyA1 GLU 141 HB3 0.06 0.05 0.31 -0.04 1.99 2.36 1ndyA1 GLU 141 HG2 0.04 -0.01 -0.09 -0.04 2.34 2.23 1ndyA1 GLU 141 HG3 0.04 0.02 -0.03 -0.04 2.34 2.33 1ndyA1 ARG 142 H 0.02 0.56 -0.01 -0.55 8.46 8.47 1ndyA1 ARG 142 HA -0.01 -0.00 0.35 -0.75 4.34 3.92 1ndyA1 ARG 142 HB2 -0.01 0.08 0.16 -0.04 1.90 2.08 1ndyA1 ARG 142 HB3 -0.02 -0.07 0.06 -0.04 1.80 1.73 1ndyA1 ARG 142 HG2 0.02 0.19 0.03 -0.04 1.67 1.88 1ndyA1 ARG 142 HG3 0.01 -0.10 0.02 -0.04 1.67 1.56 1ndyA1 ARG 142 HD2 0.02 -0.07 0.02 -0.04 3.22 3.15 1ndyA1 ARG 142 HD3 0.02 -0.07 0.01 -0.04 3.22 3.13 1ndyA1 ASP 143 H -0.15 0.46 -0.23 -0.55 8.40 7.93 1ndyA1 ASP 143 HA -0.21 0.10 0.72 -0.75 4.63 4.49 1ndyA1 ASP 143 HB2 -0.72 0.04 0.15 -0.04 2.71 2.14 1ndyA1 ASP 143 HB3 -0.84 -0.07 0.03 -0.04 2.70 1.77 1ndyA1 PHE 144 H -0.21 0.65 0.04 -0.55 8.34 8.28 1ndyA1 PHE 144 HA -0.05 0.16 0.83 -0.75 4.62 4.81 1ndyA1 PHE 144 HB2 -0.12 0.05 -0.06 -0.04 3.15 2.98 1ndyA1 PHE 144 HB3 -0.10 -0.05 0.04 -0.04 3.06 2.91 1ndyA1 PHE 144 HD2 -0.18 0.02 -0.02 -0.04 7.28 7.06 1ndyA1 PHE 144 HE2 -0.65 0.00 -0.02 -0.04 7.38 6.68 1ndyA1 PHE 144 HZ -0.20 -0.05 -0.04 -0.04 7.32 6.99 1ndyA1 GLY 145 H 0.02 0.53 0.07 -0.55 8.43 8.50 1ndyA1 GLY 145 HA2 0.02 0.02 0.25 -0.51 4.01 3.79 1ndyA1 GLY 145 HA3 0.03 0.06 0.25 -0.51 4.01 3.84 1ndyA1 VAL 146 H 0.06 0.19 0.06 -0.55 8.24 8.00 1ndyA1 VAL 146 HA 0.03 0.22 0.78 -0.75 4.13 4.40 1ndyA1 VAL 146 HB 0.02 -0.12 -0.11 -0.04 2.12 1.87 1ndyA1 VAL 146 HG13 -0.03 0.02 -0.42 -0.04 0.97 0.49 1ndyA1 VAL 146 HG23 -0.03 0.06 -0.23 -0.04 0.95 0.70 1ndyA1 LYS 147 H 0.09 0.63 0.20 -0.55 8.42 8.78 1ndyA1 LYS 147 HA 0.09 0.10 0.77 -0.75 4.32 4.52 1ndyA1 LYS 147 HB2 0.12 0.03 0.13 -0.04 1.87 2.11 1ndyA1 LYS 147 HB3 0.30 0.06 0.27 -0.04 1.79 2.38 1ndyA1 LYS 147 HG2 0.31 -0.02 -0.18 -0.04 1.46 1.52 1ndyA1 LYS 147 HG3 0.13 0.00 0.06 -0.04 1.46 1.62 1ndyA1 LYS 147 HD2 0.09 0.02 0.01 -0.04 1.69 1.77 1ndyA1 LYS 147 HD3 0.16 -0.03 -0.04 -0.04 1.68 1.73 1ndyA1 LYS 147 HE2 0.11 -0.01 -0.05 -0.04 2.99 3.00 1ndyA1 LYS 147 HE3 0.09 0.02 -0.00 -0.04 2.99 3.06 1ndyA1 VAL 148 H 0.09 0.23 0.17 -0.55 8.24 8.18 1ndyA1 VAL 148 HA -0.11 0.24 0.93 -0.75 4.13 4.44 1ndyA1 VAL 148 HB 0.07 0.00 0.03 -0.04 2.12 2.19 1ndyA1 VAL 148 HG13 0.11 -0.02 -0.18 -0.04 0.97 0.84 1ndyA1 VAL 148 HG23 0.05 0.04 -0.37 -0.04 0.95 0.63 1ndyA1 ARG 149 H -0.12 0.56 0.41 -0.55 8.46 8.76 1ndyA1 ARG 149 HA 0.09 0.22 0.85 -0.75 4.34 4.74 1ndyA1 ARG 149 HB2 0.17 -0.09 0.05 -0.04 1.90 1.99 1ndyA1 ARG 149 HB3 0.14 0.07 0.19 -0.04 1.80 2.15 1ndyA1 ARG 149 HG2 0.26 -0.09 -0.34 -0.04 1.67 1.46 1ndyA1 ARG 149 HG3 0.26 -0.04 -0.08 -0.04 1.67 1.77 1ndyA1 ARG 149 HD2 0.12 -0.04 -0.07 -0.04 3.22 3.19 1ndyA1 ARG 149 HD3 0.11 0.03 0.17 -0.04 3.22 3.49 1ndyA1 SER 150 H 0.08 0.70 0.27 -0.55 8.46 8.97 1ndyA1 SER 150 HA 0.05 0.28 1.12 -0.75 4.49 5.18 1ndyA1 SER 150 HB2 0.16 0.00 0.08 -0.04 3.95 4.15 1ndyA1 SER 150 HB3 0.09 -0.00 -0.17 -0.04 3.93 3.81 1ndyA1 ILE 151 H 0.01 0.61 0.34 -0.55 8.25 8.66 1ndyA1 ILE 151 HA -0.01 0.25 0.76 -0.75 4.18 4.42 1ndyA1 ILE 151 HB -0.02 -0.07 -0.11 -0.04 1.89 1.65 1ndyA1 ILE 151 HG12 0.12 0.06 -0.20 -0.04 1.49 1.42 1ndyA1 ILE 151 HG13 0.09 -0.06 -0.67 -0.04 1.21 0.53 1ndyA1 ILE 151 HG23 0.00 -0.01 -0.47 -0.04 0.93 0.41 1ndyA1 ILE 151 HD13 0.16 0.00 -0.25 -0.04 0.88 0.76 1ndyA1 LEU 152 H -0.09 0.47 0.25 -0.55 8.37 8.45 1ndyA1 LEU 152 HA -0.40 0.24 0.99 -0.75 4.35 4.42 1ndyA1 LEU 152 HB2 -0.08 0.04 0.13 -0.04 1.64 1.69 1ndyA1 LEU 152 HB3 -0.15 -0.04 0.10 -0.04 1.64 1.50 1ndyA1 LEU 152 HG -0.09 0.05 -0.01 -0.04 1.64 1.54 1ndyA1 LEU 152 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.78 1ndyA1 LEU 152 HD23 -0.37 0.00 -0.15 -0.04 0.89 0.33 1ndyA1 CYS 153 H -0.13 0.48 0.27 -0.55 8.50 8.57 1ndyA1 CYS 153 HA 0.04 0.06 0.61 -0.75 4.58 4.54 1ndyA1 CYS 153 HB2 0.07 -0.11 -0.22 -0.04 2.97 2.66 1ndyA1 CYS 153 HB3 0.10 0.07 -0.20 -0.04 2.97 2.89 1ndyA1 CYS 154 H 0.10 0.68 0.30 -0.55 8.50 9.03 1ndyA1 CYS 154 HA 0.18 0.04 0.65 -0.75 4.58 4.69 1ndyA1 CYS 154 HB2 0.11 0.05 0.18 -0.04 2.97 3.26 1ndyA1 CYS 154 HB3 0.19 -0.04 -0.04 -0.04 2.97 3.04 1ndyA1 MET 155 H 0.16 0.21 0.03 -0.55 8.47 8.32 1ndyA1 MET 155 HA 0.05 0.28 0.82 -0.75 4.52 4.91 1ndyA1 MET 155 HB2 -0.25 0.03 0.09 -0.04 2.15 1.98 1ndyA1 MET 155 HB3 -0.14 -0.06 0.01 -0.04 2.03 1.80 1ndyA1 MET 155 HG2 0.26 0.03 -0.26 -0.04 2.63 2.62 1ndyA1 MET 155 HG3 0.33 0.04 -0.07 -0.04 2.56 2.82 1ndyA1 MET 155 HE3 0.16 -0.00 -0.08 -0.04 2.10 2.13 1ndyA1 ARG 156 H 0.01 0.77 0.23 -0.55 8.46 8.92 1ndyA1 ARG 156 HA -0.09 0.10 0.24 -0.75 4.34 3.83 1ndyA1 ARG 156 HB2 0.09 -0.22 0.07 -0.04 1.90 1.81 1ndyA1 ARG 156 HB3 0.01 0.06 -0.06 -0.04 1.80 1.76 1ndyA1 ARG 156 HG2 -0.05 0.19 -0.45 -0.04 1.67 1.32 1ndyA1 ARG 156 HG3 -0.02 -0.14 -0.80 -0.04 1.67 0.67 1ndyA1 ARG 156 HD2 -0.14 -0.00 -0.16 -0.04 3.22 2.88 1ndyA1 ARG 156 HD3 -0.21 0.04 -0.18 -0.04 3.22 2.83 1ndyA1 HIS 157 H 0.28 0.01 -0.25 -0.55 8.41 7.90 1ndyA1 HIS 157 HA 0.15 0.14 0.30 -0.75 4.63 4.46 1ndyA1 HIS 157 HB2 -0.06 0.07 0.12 -0.04 3.26 3.35 1ndyA1 HIS 157 HB3 -0.02 -0.08 0.06 -0.04 3.20 3.13 1ndyA1 HIS 157 HD2 -0.25 0.06 -0.12 -0.04 6.97 6.62 1ndyA1 HIS 157 HE1 -0.08 -0.02 -0.03 -0.04 7.75 7.58 1ndyA1 GLN 158 H -0.36 0.45 -0.45 -0.55 8.47 7.56 1ndyA1 GLN 158 HA -0.49 0.30 1.04 -0.75 4.36 4.45 1ndyA1 GLN 158 HB2 -1.14 -0.07 0.12 -0.04 2.15 1.02 1ndyA1 GLN 158 HB3 -1.23 -0.18 0.34 -0.04 2.02 0.91 1ndyA1 GLN 158 HG2 -1.45 -0.02 -0.09 -0.04 2.40 0.79 1ndyA1 GLN 158 HG3 -3.50 0.01 0.02 -0.04 2.39 -1.12 1ndyA1 GLN 158 HE21 -0.36 0.05 0.10 -0.04 6.97 6.71 1ndyA1 GLN 158 HE22 -0.68 -0.19 0.07 -0.04 7.69 6.85 1ndyA1 PRO 159 HA -0.39 0.05 0.37 -0.51 4.44 3.96 1ndyA1 PRO 159 HB2 -0.31 -0.08 0.03 -0.04 2.28 1.88 1ndyA1 PRO 159 HB3 -0.75 0.03 0.09 -0.04 2.02 1.35 1ndyA1 PRO 159 HG2 -0.34 0.05 0.02 -0.04 2.03 1.72 1ndyA1 PRO 159 HG3 -0.52 0.07 0.06 -0.04 2.03 1.60 1ndyA1 PRO 159 HD2 -0.25 0.23 -0.09 -0.04 3.68 3.52 1ndyA1 PRO 159 HD3 0.08 0.30 -0.04 -0.04 3.65 3.95 1ndyA1 SER 160 H -0.31 0.14 -0.51 -0.55 8.46 7.23 1ndyA1 SER 160 HA -0.07 0.07 0.46 -0.75 4.49 4.19 1ndyA1 SER 160 HB2 -0.02 0.03 0.05 -0.04 3.95 3.97 1ndyA1 SER 160 HB3 -0.14 0.01 0.07 -0.04 3.93 3.83 1ndyA1 TRP 161 H -0.09 0.46 -0.20 -0.55 7.97 7.58 1ndyA1 TRP 161 HA -0.15 0.17 0.80 -0.75 4.62 4.68 1ndyA1 TRP 161 HB2 -0.25 0.08 0.10 -0.04 3.23 3.12 1ndyA1 TRP 161 HB3 -0.66 -0.08 0.10 -0.04 3.23 2.55 1ndyA1 TRP 161 HD1 -0.20 0.04 -0.13 -0.04 7.22 6.89 1ndyA1 TRP 161 HE1 -0.11 0.26 0.02 -0.04 10.20 10.33 1ndyA1 TRP 161 HE3 -0.28 -0.08 0.02 -0.04 7.59 7.22 1ndyA1 TRP 161 HZ2 -0.11 0.19 -0.33 -0.04 7.44 7.15 1ndyA1 TRP 161 HZ3 -0.12 -0.07 -0.08 -0.04 7.13 6.82 1ndyA1 TRP 161 HH2 -0.16 0.05 -0.14 -0.04 7.19 6.90 1ndyA1 SER 162 H 0.10 0.43 -0.26 -0.55 8.46 8.19 1ndyA1 SER 162 HA 0.18 -0.02 0.08 -0.75 4.49 3.98 1ndyA1 SER 162 HB2 0.13 0.19 -0.02 -0.04 3.95 4.22 1ndyA1 SER 162 HB3 0.23 0.03 0.07 -0.04 3.93 4.22 1ndyA1 SER 163 H 0.08 0.16 -0.10 -0.55 8.46 8.05 1ndyA1 SER 163 HA 0.05 0.14 0.52 -0.75 4.49 4.45 1ndyA1 SER 163 HB2 0.04 0.08 0.06 -0.04 3.95 4.08 1ndyA1 SER 163 HB3 0.04 0.00 0.11 -0.04 3.93 4.04 1ndyA1 GLU 164 H 0.12 0.15 -0.45 -0.55 8.60 7.87 1ndyA1 GLU 164 HA 0.06 0.11 0.42 -0.75 4.29 4.13 1ndyA1 GLU 164 HB2 0.10 0.00 0.06 -0.04 2.09 2.21 1ndyA1 GLU 164 HB3 0.20 0.13 0.18 -0.04 1.99 2.46 1ndyA1 GLU 164 HG2 0.04 -0.04 -0.10 -0.04 2.34 2.20 1ndyA1 GLU 164 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 1ndyA1 VAL 165 H 0.16 0.45 -0.03 -0.55 8.24 8.27 1ndyA1 VAL 165 HA 0.06 -0.04 0.47 -0.75 4.13 3.86 1ndyA1 VAL 165 HB 0.09 0.17 0.16 -0.04 2.12 2.50 1ndyA1 VAL 165 HG13 0.01 -0.03 -0.26 -0.04 0.97 0.65 1ndyA1 VAL 165 HG23 0.18 0.02 -0.06 -0.04 0.95 1.05 1ndyA1 VAL 166 H 0.04 0.55 -0.11 -0.55 8.24 8.16 1ndyA1 VAL 166 HA -0.05 0.02 0.05 -0.75 4.13 3.40 1ndyA1 VAL 166 HB -0.04 -0.10 0.16 -0.04 2.12 2.09 1ndyA1 VAL 166 HG13 0.00 0.00 0.01 -0.04 0.97 0.94 1ndyA1 VAL 166 HG23 -0.09 0.02 -0.04 -0.04 0.95 0.79 1ndyA1 GLU 167 H 0.02 0.62 -0.13 -0.55 8.60 8.56 1ndyA1 GLU 167 HA -0.01 0.07 0.59 -0.75 4.29 4.18 1ndyA1 GLU 167 HB2 0.02 0.03 0.18 -0.04 2.09 2.28 1ndyA1 GLU 167 HB3 0.00 -0.06 0.11 -0.04 1.99 2.01 1ndyA1 GLU 167 HG2 0.01 0.14 0.11 -0.04 2.34 2.56 1ndyA1 GLU 167 HG3 0.01 -0.08 0.02 -0.04 2.34 2.25 1ndyA1 LEU 168 H 0.03 0.56 -0.22 -0.55 8.37 8.20 1ndyA1 LEU 168 HA 0.10 0.00 0.10 -0.75 4.35 3.80 1ndyA1 LEU 168 HB2 0.03 0.12 0.22 -0.04 1.64 1.97 1ndyA1 LEU 168 HB3 0.10 -0.07 -0.03 -0.04 1.64 1.60 1ndyA1 LEU 168 HG 0.04 0.11 0.03 -0.04 1.64 1.78 1ndyA1 LEU 168 HD13 -0.09 -0.04 -0.17 -0.04 0.93 0.58 1ndyA1 LEU 168 HD23 0.15 -0.03 -0.02 -0.04 0.89 0.95 1ndyA1 CYS 169 H 0.01 0.62 0.02 -0.55 8.50 8.61 1ndyA1 CYS 169 HA 0.04 -0.06 0.36 -0.75 4.58 4.17 1ndyA1 CYS 169 HB2 -0.04 0.18 0.05 -0.04 2.97 3.11 1ndyA1 CYS 169 HB3 -0.04 -0.01 -0.10 -0.04 2.97 2.78 1ndyA1 LYS 170 H -0.01 0.36 -0.42 -0.55 8.42 7.79 1ndyA1 LYS 170 HA -0.03 0.11 0.27 -0.75 4.32 3.91 1ndyA1 LYS 170 HB2 -0.03 0.05 0.20 -0.04 1.87 2.04 1ndyA1 LYS 170 HB3 -0.04 -0.04 0.04 -0.04 1.79 1.70 1ndyA1 LYS 170 HG2 -0.05 0.03 -0.05 -0.04 1.46 1.35 1ndyA1 LYS 170 HG3 -0.04 0.08 -0.03 -0.04 1.46 1.44 1ndyA1 LYS 170 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 1ndyA1 LYS 170 HD3 -0.04 0.04 0.01 -0.04 1.68 1.66 1ndyA1 LYS 170 HE2 -0.03 -0.06 -0.01 -0.04 2.99 2.86 1ndyA1 LYS 170 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.89 1ndyA1 LYS 171 H -0.05 0.45 -0.03 -0.55 8.42 8.24 1ndyA1 LYS 171 HA -0.18 0.01 0.31 -0.75 4.32 3.70 1ndyA1 LYS 171 HB2 -0.16 -0.01 0.13 -0.04 1.87 1.79 1ndyA1 LYS 171 HB3 -0.25 0.00 0.22 -0.04 1.79 1.72 1ndyA1 LYS 171 HG2 -1.16 0.04 -0.17 -0.04 1.46 0.13 1ndyA1 LYS 171 HG3 -0.36 -0.02 0.04 -0.04 1.46 1.09 1ndyA1 LYS 171 HD2 -0.13 -0.03 -0.01 -0.04 1.69 1.48 1ndyA1 LYS 171 HD3 -0.16 -0.05 -0.01 -0.04 1.68 1.42 1ndyA1 LYS 171 HE2 -0.31 0.01 -0.04 -0.04 2.99 2.61 1ndyA1 LYS 171 HE3 -0.21 0.03 -0.01 -0.04 2.99 2.76 1ndyA1 TYR 172 H 0.02 0.53 -0.08 -0.55 8.29 8.21 1ndyA1 TYR 172 HA 0.01 0.15 0.45 -0.75 4.56 4.41 1ndyA1 TYR 172 HB2 0.00 0.08 0.04 -0.04 3.06 3.14 1ndyA1 TYR 172 HB3 0.02 -0.10 0.03 -0.04 2.98 2.89 1ndyA1 TYR 172 HD2 0.00 0.12 0.04 -0.04 7.15 7.27 1ndyA1 TYR 172 HE2 -0.01 -0.05 -0.01 -0.04 6.85 6.75 1ndyA1 ARG 173 H -0.01 0.36 -0.46 -0.55 8.46 7.80 1ndyA1 ARG 173 HA 0.05 0.16 0.36 -0.75 4.34 4.16 1ndyA1 ARG 173 HB2 -0.00 -0.07 0.17 -0.04 1.90 1.96 1ndyA1 ARG 173 HB3 -0.01 0.21 0.22 -0.04 1.80 2.17 1ndyA1 ARG 173 HG2 -0.02 0.11 0.13 -0.04 1.67 1.84 1ndyA1 ARG 173 HG3 -0.00 -0.10 -0.07 -0.04 1.67 1.46 1ndyA1 ARG 173 HD2 -0.04 0.04 0.11 -0.04 3.22 3.29 1ndyA1 ARG 173 HD3 -0.03 -0.10 0.04 -0.04 3.22 3.09 1ndyA1 GLU 174 H 0.05 0.36 0.22 -0.55 8.60 8.68 1ndyA1 GLU 174 HA 0.07 0.04 0.28 -0.75 4.29 3.93 1ndyA1 GLU 174 HB2 0.04 -0.01 0.02 -0.04 2.09 2.11 1ndyA1 GLU 174 HB3 0.04 0.05 0.09 -0.04 1.99 2.14 1ndyA1 GLU 174 HG2 0.06 -0.01 0.22 -0.04 2.34 2.57 1ndyA1 GLU 174 HG3 0.07 0.02 0.15 -0.04 2.34 2.53 1ndyA1 GLN 175 H 0.09 0.22 -0.27 -0.55 8.47 7.97 1ndyA1 GLN 175 HA 0.08 0.08 0.61 -0.75 4.36 4.37 1ndyA1 GLN 175 HB2 0.07 0.56 -0.13 -0.04 2.15 2.60 1ndyA1 GLN 175 HB3 0.13 -0.05 -0.02 -0.04 2.02 2.03 1ndyA1 GLN 175 HG2 0.07 -0.05 0.05 -0.04 2.40 2.43 1ndyA1 GLN 175 HG3 0.05 -0.01 -0.03 -0.04 2.39 2.36 1ndyA1 GLN 175 HE21 0.14 -0.05 0.05 -0.04 6.97 7.08 1ndyA1 GLN 175 HE22 0.18 -0.04 0.19 -0.04 7.69 7.98 1ndyA1 THR 176 H 0.08 -0.01 0.08 -0.55 8.28 7.89 1ndyA1 THR 176 HA 0.08 0.31 0.18 -0.75 4.39 4.22 1ndyA1 THR 176 HB 0.08 0.03 0.20 -0.04 4.32 4.59 1ndyA1 THR 176 HG23 0.07 0.02 0.01 -0.04 1.22 1.29 1ndyA1 VAL 177 H 0.11 0.44 -0.02 -0.55 8.24 8.22 1ndyA1 VAL 177 HA 0.07 0.21 1.18 -0.75 4.13 4.84 1ndyA1 VAL 177 HB 0.04 -0.08 -0.08 -0.04 2.12 1.96 1ndyA1 VAL 177 HG13 0.08 0.01 -0.09 -0.04 0.97 0.93 1ndyA1 VAL 177 HG23 0.02 0.00 -0.05 -0.04 0.95 0.88 1ndyA1 VAL 178 H 0.08 0.59 0.40 -0.55 8.24 8.77 1ndyA1 VAL 178 HA 0.07 0.26 1.32 -0.75 4.13 5.02 1ndyA1 VAL 178 HB 0.20 0.12 0.19 -0.04 2.12 2.59 1ndyA1 VAL 178 HG13 0.14 -0.00 -0.11 -0.04 0.97 0.96 1ndyA1 VAL 178 HG23 0.21 -0.01 -0.07 -0.04 0.95 1.04 1ndyA1 ALA 179 H -0.00 0.20 0.25 -0.55 8.40 8.30 1ndyA1 ALA 179 HA -0.16 0.25 0.63 -0.75 4.34 4.30 1ndyA1 ALA 179 HB3 -0.22 0.00 -0.29 -0.04 1.41 0.86 1ndyA1 ILE 180 H -0.18 0.80 0.33 -0.55 8.25 8.66 1ndyA1 ILE 180 HA -0.08 0.15 0.95 -0.75 4.18 4.44 1ndyA1 ILE 180 HB -0.18 -0.03 0.02 -0.04 1.89 1.65 1ndyA1 ILE 180 HG12 -0.35 0.01 -0.10 -0.04 1.49 1.01 1ndyA1 ILE 180 HG13 -0.08 -0.03 0.11 -0.04 1.21 1.17 1ndyA1 ILE 180 HG23 -0.52 0.06 0.00 -0.04 0.93 0.43 1ndyA1 ILE 180 HD13 -0.19 -0.01 -0.10 -0.04 0.88 0.54 1ndyA1 ASP 181 H 0.01 0.59 0.35 -0.55 8.40 8.80 1ndyA1 ASP 181 HA 0.20 0.58 0.65 -0.75 4.63 5.30 1ndyA1 ASP 181 HB2 0.07 0.06 -0.19 -0.04 2.71 2.60 1ndyA1 ASP 181 HB3 0.06 -0.07 -0.15 -0.04 2.70 2.50 1ndyA1 LEU 182 H 0.22 0.20 0.15 -0.55 8.37 8.40 1ndyA1 LEU 182 HA 0.06 0.16 0.41 -0.75 4.35 4.22 1ndyA1 LEU 182 HB2 0.04 0.12 0.08 -0.04 1.64 1.84 1ndyA1 LEU 182 HB3 -0.02 -0.03 0.21 -0.04 1.64 1.76 1ndyA1 LEU 182 HG -0.13 -0.07 -0.22 -0.04 1.64 1.18 1ndyA1 LEU 182 HD13 -0.49 0.01 -0.24 -0.04 0.93 0.17 1ndyA1 LEU 182 HD23 -0.31 0.02 -0.07 -0.04 0.89 0.49 1ndyA1 ALA 183 H 0.05 0.71 0.10 -0.55 8.40 8.71 1ndyA1 ALA 183 HA -0.22 0.18 0.85 -0.75 4.34 4.40 1ndyA1 ALA 183 HB3 0.04 0.00 -0.05 -0.04 1.41 1.36 1ndyA1 GLY 184 H -0.10 0.22 0.15 -0.55 8.43 8.15 1ndyA1 GLY 184 HA2 0.03 0.09 0.30 -0.51 4.01 3.93 1ndyA1 GLY 184 HA3 0.07 -0.01 0.76 -0.51 4.01 4.32 1ndyA1 ASP 185 H 0.05 0.14 0.11 -0.55 8.40 8.15 1ndyA1 ASP 185 HA -0.01 0.15 0.50 -0.75 4.63 4.52 1ndyA1 ASP 185 HB2 -0.01 0.08 0.07 -0.04 2.71 2.81 1ndyA1 ASP 185 HB3 0.00 0.03 0.20 -0.04 2.70 2.89 1ndyA1 GLU 186 H -0.02 0.24 0.16 -0.55 8.60 8.44 1ndyA1 GLU 186 HA -0.05 0.15 0.26 -0.75 4.29 3.90 1ndyA1 GLU 186 HB2 -0.03 0.01 0.12 -0.04 2.09 2.16 1ndyA1 GLU 186 HB3 0.00 0.11 0.02 -0.04 1.99 2.08 1ndyA1 GLU 186 HG2 -0.02 0.07 -0.05 -0.04 2.34 2.29 1ndyA1 GLU 186 HG3 -0.05 0.06 -0.35 -0.04 2.34 1.96 1ndyA1 THR 187 H -0.03 0.01 -0.55 -0.55 8.28 7.15 1ndyA1 THR 187 HA -0.05 0.16 0.75 -0.75 4.39 4.49 1ndyA1 THR 187 HB -0.04 0.06 0.07 -0.04 4.32 4.37 1ndyA1 THR 187 HG23 -0.05 -0.01 -0.13 -0.04 1.22 0.99 1ndyA1 ILE 188 H -0.03 0.19 -0.25 -0.55 8.25 7.60 1ndyA1 ILE 188 HA 0.01 0.02 0.37 -0.75 4.18 3.82 1ndyA1 ILE 188 HB -0.04 0.00 0.09 -0.04 1.89 1.90 1ndyA1 ILE 188 HG12 0.03 0.04 0.04 -0.04 1.49 1.55 1ndyA1 ILE 188 HG13 0.00 -0.09 0.09 -0.04 1.21 1.17 1ndyA1 ILE 188 HG23 0.16 0.04 -0.12 -0.04 0.93 0.97 1ndyA1 ILE 188 HD13 0.08 -0.01 -0.00 -0.04 0.88 0.91 1ndyA1 GLU 189 H 0.01 0.10 0.23 -0.55 8.60 8.39 1ndyA1 GLU 189 HA -0.04 -0.05 0.48 -0.75 4.29 3.93 1ndyA1 GLU 189 HB2 0.01 0.05 0.19 -0.04 2.09 2.29 1ndyA1 GLU 189 HB3 0.04 -0.00 0.16 -0.04 1.99 2.15 1ndyA1 GLU 189 HG2 0.03 0.02 -0.18 -0.04 2.34 2.17 1ndyA1 GLU 189 HG3 -0.00 -0.04 0.08 -0.04 2.34 2.33 1ndyA1 GLY 190 H -0.07 0.10 0.17 -0.55 8.43 8.09 1ndyA1 GLY 190 HA2 -0.05 0.02 0.30 -0.51 4.01 3.77 1ndyA1 GLY 190 HA3 0.04 0.16 0.20 -0.51 4.01 3.90 1ndyA1 SER 191 H -0.33 0.47 -0.32 -0.55 8.46 7.73 1ndyA1 SER 191 HA -2.61 0.08 -0.05 -0.75 4.49 1.15 1ndyA1 SER 191 HB2 -0.63 0.05 0.06 -0.04 3.95 3.40 1ndyA1 SER 191 HB3 -0.52 0.05 -0.08 -0.04 3.93 3.34 1ndyA1 SER 192 H -0.25 0.06 -0.18 -0.55 8.46 7.55 1ndyA1 SER 192 HA -0.18 0.04 0.32 -0.75 4.49 3.91 1ndyA1 SER 192 HB2 -0.10 0.01 -0.16 -0.04 3.95 3.66 1ndyA1 SER 192 HB3 -0.11 0.05 -0.07 -0.04 3.93 3.76 1ndyA1 LEU 193 H -0.18 0.39 -0.46 -0.55 8.37 7.58 1ndyA1 LEU 193 HA 0.01 0.33 1.21 -0.75 4.35 5.14 1ndyA1 LEU 193 HB2 0.02 0.04 0.04 -0.04 1.64 1.70 1ndyA1 LEU 193 HB3 0.04 -0.01 0.15 -0.04 1.64 1.78 1ndyA1 LEU 193 HG 0.01 0.04 -0.01 -0.04 1.64 1.63 1ndyA1 LEU 193 HD13 -0.03 -0.02 -0.28 -0.04 0.93 0.57 1ndyA1 LEU 193 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.77 1ndyA1 PHE 194 H 0.03 0.29 -0.13 -0.55 8.34 7.98 1ndyA1 PHE 194 HA -0.03 0.12 0.50 -0.75 4.62 4.45 1ndyA1 PHE 194 HB2 -0.01 0.04 0.16 -0.04 3.15 3.30 1ndyA1 PHE 194 HB3 -0.20 -0.12 0.07 -0.04 3.06 2.76 1ndyA1 PHE 194 HD2 -0.03 0.01 0.01 -0.04 7.28 7.23 1ndyA1 PHE 194 HE2 0.00 0.04 -0.02 -0.04 7.38 7.36 1ndyA1 PHE 194 HZ -0.00 -0.00 -0.08 -0.04 7.32 7.19 1ndyA1 PRO 195 HA 0.05 0.13 0.29 -0.51 4.44 4.40 1ndyA1 PRO 195 HB2 -0.02 -0.02 0.10 -0.04 2.28 2.30 1ndyA1 PRO 195 HB3 0.01 0.07 0.10 -0.04 2.02 2.15 1ndyA1 PRO 195 HG2 -0.02 0.04 0.11 -0.04 2.03 2.11 1ndyA1 PRO 195 HG3 0.02 0.11 0.11 -0.04 2.03 2.22 1ndyA1 PRO 195 HD2 -0.04 0.05 0.24 -0.04 3.68 3.89 1ndyA1 PRO 195 HD3 0.09 0.26 0.27 -0.04 3.65 4.23 1ndyA1 GLY 196 H -0.08 0.09 -0.18 -0.55 8.43 7.72 1ndyA1 GLY 196 HA2 -0.02 0.05 0.38 -0.51 4.01 3.91 1ndyA1 GLY 196 HA3 -0.12 0.08 0.29 -0.51 4.01 3.75 1ndyA1 HIS 197 H -0.19 0.14 -0.19 -0.55 8.41 7.63 1ndyA1 HIS 197 HA 0.14 0.03 0.67 -0.75 4.63 4.71 1ndyA1 HIS 197 HB2 0.04 0.18 -0.01 -0.04 3.26 3.43 1ndyA1 HIS 197 HB3 0.03 0.00 -0.07 -0.04 3.20 3.11 1ndyA1 HIS 197 HD2 -0.00 0.36 0.12 -0.04 6.97 7.40 1ndyA1 HIS 197 HE1 0.03 0.04 -0.35 -0.04 7.75 7.42 1ndyA1 VAL 198 H 0.14 0.52 -0.14 -0.55 8.24 8.20 1ndyA1 VAL 198 HA 0.09 0.08 0.44 -0.75 4.13 3.98 1ndyA1 VAL 198 HB 0.06 0.01 0.08 -0.04 2.12 2.23 1ndyA1 VAL 198 HG13 0.04 0.01 -0.07 -0.04 0.97 0.91 1ndyA1 VAL 198 HG23 0.05 0.03 -0.06 -0.04 0.95 0.92 1ndyA1 GLN 199 H 0.08 0.67 -0.12 -0.55 8.47 8.55 1ndyA1 GLN 199 HA 0.06 0.07 0.21 -0.75 4.36 3.95 1ndyA1 GLN 199 HB2 0.04 0.13 0.09 -0.04 2.15 2.37 1ndyA1 GLN 199 HB3 0.04 -0.04 -0.05 -0.04 2.02 1.93 1ndyA1 GLN 199 HG2 0.02 -0.02 -0.00 -0.04 2.40 2.36 1ndyA1 GLN 199 HG3 0.03 -0.01 0.03 -0.04 2.39 2.40 1ndyA1 GLN 199 HE21 0.03 0.04 -0.03 -0.04 6.97 6.97 1ndyA1 GLN 199 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1ndyA1 ALA 200 H 0.13 0.39 -0.18 -0.55 8.40 8.19 1ndyA1 ALA 200 HA 0.05 0.03 0.62 -0.75 4.34 4.28 1ndyA1 ALA 200 HB3 0.12 -0.04 -0.04 -0.04 1.41 1.42 1ndyA1 TYR 201 H 0.37 0.63 -0.09 -0.55 8.29 8.65 1ndyA1 TYR 201 HA 0.01 0.05 0.53 -0.75 4.56 4.40 1ndyA1 TYR 201 HB2 0.03 0.03 0.18 -0.04 3.06 3.27 1ndyA1 TYR 201 HB3 0.01 0.25 0.10 -0.04 2.98 3.30 1ndyA1 TYR 201 HD2 0.04 0.21 -0.01 -0.04 7.15 7.34 1ndyA1 TYR 201 HE2 0.01 -0.06 -0.13 -0.04 6.85 6.62 1ndyA1 ALA 202 H 0.13 0.63 -0.05 -0.55 8.40 8.56 1ndyA1 ALA 202 HA 0.06 0.09 0.43 -0.75 4.34 4.16 1ndyA1 ALA 202 HB3 0.04 -0.00 0.11 -0.04 1.41 1.52 1ndyA1 GLU 203 H 0.03 0.46 -0.25 -0.55 8.60 8.29 1ndyA1 GLU 203 HA -0.00 0.02 0.23 -0.75 4.29 3.78 1ndyA1 GLU 203 HB2 0.01 -0.03 0.08 -0.04 2.09 2.10 1ndyA1 GLU 203 HB3 -0.01 0.09 0.10 -0.04 1.99 2.13 1ndyA1 GLU 203 HG2 -0.01 -0.07 -0.09 -0.04 2.34 2.13 1ndyA1 GLU 203 HG3 -0.03 0.02 -0.23 -0.04 2.34 2.06 1ndyA1 ALA 204 H -0.05 0.40 -0.24 -0.55 8.40 7.96 1ndyA1 ALA 204 HA -0.10 -0.06 0.38 -0.75 4.34 3.81 1ndyA1 ALA 204 HB3 -0.19 0.09 0.12 -0.04 1.41 1.39 1ndyA1 VAL 205 H -0.01 0.54 -0.10 -0.55 8.24 8.12 1ndyA1 VAL 205 HA -0.04 0.07 0.47 -0.75 4.13 3.87 1ndyA1 VAL 205 HB 0.01 0.07 0.19 -0.04 2.12 2.35 1ndyA1 VAL 205 HG13 -0.00 -0.03 -0.08 -0.04 0.97 0.82 1ndyA1 VAL 205 HG23 0.03 0.06 0.03 -0.04 0.95 1.04 1ndyA1 LYS 206 H -0.01 0.63 -0.03 -0.55 8.42 8.45 1ndyA1 LYS 206 HA -0.02 0.01 0.49 -0.75 4.32 4.04 1ndyA1 LYS 206 HB2 -0.01 -0.07 0.11 -0.04 1.87 1.87 1ndyA1 LYS 206 HB3 -0.01 0.07 0.20 -0.04 1.79 2.01 1ndyA1 LYS 206 HG2 -0.02 0.02 -0.20 -0.04 1.46 1.22 1ndyA1 LYS 206 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.37 1ndyA1 LYS 206 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 1ndyA1 LYS 206 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.55 1ndyA1 LYS 206 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1ndyA1 LYS 206 HE3 -0.00 0.04 0.01 -0.04 2.99 2.99 1ndyA1 SER 207 H -0.05 0.49 -0.25 -0.55 8.46 8.10 1ndyA1 SER 207 HA -0.04 0.19 0.99 -0.75 4.49 4.87 1ndyA1 SER 207 HB2 -0.05 -0.01 0.04 -0.04 3.95 3.88 1ndyA1 SER 207 HB3 -0.04 -0.05 0.15 -0.04 3.93 3.94 1ndyA1 GLY 208 H -0.08 0.43 -0.28 -0.55 8.43 7.96 1ndyA1 GLY 208 HA2 -0.14 0.02 0.28 -0.51 4.01 3.66 1ndyA1 GLY 208 HA3 -0.11 -0.04 0.29 -0.51 4.01 3.64 1ndyA1 VAL 209 H -0.13 0.34 -0.14 -0.55 8.24 7.77 1ndyA1 VAL 209 HA -0.19 0.12 0.92 -0.75 4.13 4.23 1ndyA1 VAL 209 HB -0.14 0.02 0.24 -0.04 2.12 2.20 1ndyA1 VAL 209 HG13 -0.14 -0.05 -0.14 -0.04 0.97 0.60 1ndyA1 VAL 209 HG23 -0.08 0.02 -0.18 -0.04 0.95 0.67 1ndyA1 HIS 210 H -0.25 0.29 0.19 -0.55 8.41 8.09 1ndyA1 HIS 210 HA -0.28 0.09 0.34 -0.75 4.63 4.03 1ndyA1 HIS 210 HB2 -0.81 0.25 0.24 -0.04 3.26 2.91 1ndyA1 HIS 210 HB3 -1.95 -0.10 -0.01 -0.04 3.20 1.10 1ndyA1 HIS 210 HD2 -0.10 0.16 0.20 -0.04 6.97 7.19 1ndyA1 HIS 210 HE1 0.05 -0.02 -0.01 -0.04 7.75 7.73 1ndyA1 ARG 211 H -0.20 0.19 0.19 -0.55 8.46 8.09 1ndyA1 ARG 211 HA -0.08 0.26 1.03 -0.75 4.34 4.79 1ndyA1 ARG 211 HB2 0.10 0.03 0.14 -0.04 1.90 2.13 1ndyA1 ARG 211 HB3 0.30 -0.03 -0.08 -0.04 1.80 1.96 1ndyA1 ARG 211 HG2 -0.23 -0.09 -0.09 -0.04 1.67 1.22 1ndyA1 ARG 211 HG3 -0.12 0.13 -0.39 -0.04 1.67 1.25 1ndyA1 ARG 211 HD2 0.19 0.13 -0.03 -0.04 3.22 3.47 1ndyA1 ARG 211 HD3 -0.01 -0.04 -0.07 -0.04 3.22 3.06 1ndyA1 THR 212 H 0.15 0.54 0.31 -0.55 8.28 8.73 1ndyA1 THR 212 HA 0.20 0.23 0.64 -0.75 4.39 4.70 1ndyA1 THR 212 HB 0.35 0.10 -0.08 -0.04 4.32 4.65 1ndyA1 THR 212 HG23 0.14 -0.00 -0.15 -0.04 1.22 1.16 1ndyA1 VAL 213 H 0.09 0.39 0.13 -0.55 8.24 8.30 1ndyA1 VAL 213 HA 0.16 -0.07 0.74 -0.75 4.13 4.19 1ndyA1 VAL 213 HB 0.01 0.01 0.02 -0.04 2.12 2.11 1ndyA1 VAL 213 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.70 1ndyA1 VAL 213 HG23 -0.11 0.02 -0.23 -0.04 0.95 0.59 1ndyA1 HIS 214 H 0.38 0.51 0.25 -0.55 8.41 9.00 1ndyA1 HIS 214 HA 0.18 0.05 0.91 -0.75 4.63 5.02 1ndyA1 HIS 214 HB2 0.13 0.17 0.30 -0.04 3.26 3.81 1ndyA1 HIS 214 HB3 0.18 -0.10 0.04 -0.04 3.20 3.28 1ndyA1 HIS 214 HD2 0.50 -0.01 -0.03 -0.04 6.97 7.39 1ndyA1 HIS 214 HE1 0.08 0.00 -0.14 -0.04 7.75 7.65 1ndyA1 ALA 215 H 0.12 0.59 0.28 -0.55 8.40 8.84 1ndyA1 ALA 215 HA 0.06 0.05 0.59 -0.75 4.34 4.28 1ndyA1 ALA 215 HB3 0.02 0.03 -0.26 -0.04 1.41 1.16 1ndyA1 GLY 216 H 0.01 0.09 0.05 -0.55 8.43 8.04 1ndyA1 GLY 216 HA2 0.07 0.30 0.11 -0.51 4.01 3.98 1ndyA1 GLY 216 HA3 0.11 0.13 0.33 -0.51 4.01 4.07 1ndyA1 GLU 217 H 0.02 -0.02 -0.25 -0.55 8.60 7.81 1ndyA1 GLU 217 HA -0.17 0.09 0.49 -0.75 4.29 3.95 1ndyA1 GLU 217 HB2 -0.25 0.06 0.00 -0.04 2.09 1.86 1ndyA1 GLU 217 HB3 -0.05 -0.09 0.06 -0.04 1.99 1.87 1ndyA1 GLU 217 HG2 -0.13 0.08 -0.21 -0.04 2.34 2.04 1ndyA1 GLU 217 HG3 -0.54 0.01 -0.02 -0.04 2.34 1.75 1ndyA1 VAL 218 H -0.02 -0.25 0.08 -0.55 8.24 7.50 1ndyA1 VAL 218 HA 0.02 0.26 0.50 -0.75 4.13 4.16 1ndyA1 VAL 218 HB -0.02 0.00 0.11 -0.04 2.12 2.17 1ndyA1 VAL 218 HG13 -0.05 -0.03 -0.08 -0.04 0.97 0.77 1ndyA1 VAL 218 HG23 -0.05 0.04 -0.08 -0.04 0.95 0.83 1ndyA1 GLY 219 H -0.09 -0.30 0.03 -0.55 8.43 7.52 1ndyA1 GLY 219 HA2 -0.13 0.22 0.56 -0.51 4.01 4.14 1ndyA1 GLY 219 HA3 -0.09 -0.03 0.28 -0.51 4.01 3.66 1ndyA1 SER 220 H -0.12 0.13 0.15 -0.55 8.46 8.07 1ndyA1 SER 220 HA -0.25 0.30 0.50 -0.75 4.49 4.28 1ndyA1 SER 220 HB2 -0.04 0.09 0.14 -0.04 3.95 4.10 1ndyA1 SER 220 HB3 -0.08 0.13 0.13 -0.04 3.93 4.07 1ndyA1 ALA 221 H 0.05 0.27 0.12 -0.55 8.40 8.29 1ndyA1 ALA 221 HA 0.09 0.03 0.25 -0.75 4.34 3.95 1ndyA1 ALA 221 HB3 0.08 0.10 0.02 -0.04 1.41 1.57 1ndyA1 ASN 222 H 0.00 0.11 -0.25 -0.55 8.53 7.85 1ndyA1 ASN 222 HA 0.01 0.12 0.42 -0.75 4.76 4.56 1ndyA1 ASN 222 HB2 -0.00 0.05 0.06 -0.04 2.88 2.95 1ndyA1 ASN 222 HB3 -0.02 -0.03 -0.05 -0.04 2.79 2.64 1ndyA1 ASN 222 HD21 -0.02 0.04 -0.09 -0.04 7.03 6.93 1ndyA1 ASN 222 HD22 -0.02 -0.04 -0.19 -0.04 7.74 7.45 1ndyA1 VAL 223 H -0.03 0.23 -0.26 -0.55 8.24 7.64 1ndyA1 VAL 223 HA -0.04 0.15 0.83 -0.75 4.13 4.32 1ndyA1 VAL 223 HB -0.03 -0.01 0.02 -0.04 2.12 2.07 1ndyA1 VAL 223 HG13 -0.04 -0.01 0.01 -0.04 0.97 0.89 1ndyA1 VAL 223 HG23 -0.06 0.03 0.08 -0.04 0.95 0.96 1ndyA1 VAL 224 H 0.02 0.25 -0.26 -0.55 8.24 7.70 1ndyA1 VAL 224 HA 0.01 0.05 0.38 -0.75 4.13 3.82 1ndyA1 VAL 224 HB 0.08 0.17 0.01 -0.04 2.12 2.34 1ndyA1 VAL 224 HG13 0.07 0.02 -0.19 -0.04 0.97 0.82 1ndyA1 VAL 224 HG23 0.10 0.00 -0.27 -0.04 0.95 0.74 1ndyA1 LYS 225 H 0.02 0.34 -0.22 -0.55 8.42 8.01 1ndyA1 LYS 225 HA 0.02 0.08 0.21 -0.75 4.32 3.87 1ndyA1 LYS 225 HB2 0.03 -0.00 0.06 -0.04 1.87 1.91 1ndyA1 LYS 225 HB3 0.01 0.01 0.17 -0.04 1.79 1.95 1ndyA1 LYS 225 HG2 0.01 0.02 -0.18 -0.04 1.46 1.27 1ndyA1 LYS 225 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 1ndyA1 LYS 225 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1ndyA1 LYS 225 HD3 0.02 0.04 -0.04 -0.04 1.68 1.66 1ndyA1 LYS 225 HE2 0.03 0.01 -0.03 -0.04 2.99 2.97 1ndyA1 LYS 225 HE3 0.03 -0.04 -0.06 -0.04 2.99 2.89 1ndyA1 GLU 226 H -0.01 0.54 -0.19 -0.55 8.60 8.39 1ndyA1 GLU 226 HA -0.02 0.03 0.39 -0.75 4.29 3.93 1ndyA1 GLU 226 HB2 -0.05 0.05 0.09 -0.04 2.09 2.14 1ndyA1 GLU 226 HB3 -0.05 -0.00 -0.06 -0.04 1.99 1.83 1ndyA1 GLU 226 HG2 -0.02 0.01 -0.02 -0.04 2.34 2.26 1ndyA1 GLU 226 HG3 -0.02 0.14 0.07 -0.04 2.34 2.48 1ndyA1 ALA 227 H -0.03 0.38 -0.35 -0.55 8.40 7.85 1ndyA1 ALA 227 HA -0.11 -0.00 0.30 -0.75 4.34 3.77 1ndyA1 ALA 227 HB3 -0.04 0.02 0.01 -0.04 1.41 1.37 1ndyA1 VAL 228 H -0.01 0.42 -0.21 -0.55 8.24 7.88 1ndyA1 VAL 228 HA -0.00 0.10 0.43 -0.75 4.13 3.90 1ndyA1 VAL 228 HB 0.00 -0.03 0.12 -0.04 2.12 2.17 1ndyA1 VAL 228 HG13 0.01 0.02 -0.14 -0.04 0.97 0.82 1ndyA1 VAL 228 HG23 -0.02 0.02 -0.12 -0.04 0.95 0.79 1ndyA1 ASP 229 H -0.00 0.55 0.03 -0.55 8.40 8.43 1ndyA1 ASP 229 HA 0.01 0.12 0.26 -0.75 4.63 4.27 1ndyA1 ASP 229 HB2 0.00 0.08 0.07 -0.04 2.71 2.82 1ndyA1 ASP 229 HB3 0.01 -0.03 -0.11 -0.04 2.70 2.53 1ndyA1 THR 230 H -0.02 0.35 0.03 -0.55 8.28 8.10 1ndyA1 THR 230 HA 0.00 0.27 1.17 -0.75 4.39 5.08 1ndyA1 THR 230 HB -0.03 0.10 0.13 -0.04 4.32 4.48 1ndyA1 THR 230 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 1ndyA1 LEU 231 H -0.06 0.33 0.06 -0.55 8.37 8.15 1ndyA1 LEU 231 HA -0.02 0.08 0.54 -0.75 4.35 4.19 1ndyA1 LEU 231 HB2 -0.20 0.18 0.11 -0.04 1.64 1.69 1ndyA1 LEU 231 HB3 -0.65 -0.06 0.04 -0.04 1.64 0.93 1ndyA1 LEU 231 HG -0.16 0.01 -0.05 -0.04 1.64 1.40 1ndyA1 LEU 231 HD13 -0.43 -0.04 -0.03 -0.04 0.93 0.39 1ndyA1 LEU 231 HD23 -0.22 0.06 -0.11 -0.04 0.89 0.57 1ndyA1 LYS 232 H 0.01 -0.02 -0.63 -0.55 8.42 7.22 1ndyA1 LYS 232 HA 0.03 0.34 0.34 -0.75 4.32 4.27 1ndyA1 LYS 232 HB2 0.10 0.24 0.06 -0.04 1.87 2.23 1ndyA1 LYS 232 HB3 0.06 -0.05 0.20 -0.04 1.79 1.96 1ndyA1 LYS 232 HG2 0.06 -0.01 -0.31 -0.04 1.46 1.16 1ndyA1 LYS 232 HG3 0.04 -0.06 -0.06 -0.04 1.46 1.34 1ndyA1 LYS 232 HD2 0.03 -0.04 -0.44 -0.04 1.69 1.20 1ndyA1 LYS 232 HD3 0.03 -0.05 -0.14 -0.04 1.68 1.48 1ndyA1 LYS 232 HE2 0.02 -0.08 -0.02 -0.04 2.99 2.87 1ndyA1 LYS 232 HE3 0.02 0.09 0.01 -0.04 2.99 3.07 1ndyA1 THR 233 H 0.02 0.33 -0.05 -0.55 8.28 8.04 1ndyA1 THR 233 HA 0.16 0.07 0.00 -0.75 4.39 3.87 1ndyA1 THR 233 HB 0.03 0.02 -0.12 -0.04 4.32 4.20 1ndyA1 THR 233 HG23 -0.00 -0.03 -0.45 -0.04 1.22 0.70 1ndyA1 GLU 234 H 0.16 0.54 0.37 -0.55 8.60 9.12 1ndyA1 GLU 234 HA 0.09 0.14 0.61 -0.75 4.29 4.38 1ndyA1 GLU 234 HB2 0.29 0.03 0.22 -0.04 2.09 2.59 1ndyA1 GLU 234 HB3 0.25 0.01 0.09 -0.04 1.99 2.31 1ndyA1 GLU 234 HG2 0.12 0.04 -0.03 -0.04 2.34 2.43 1ndyA1 GLU 234 HG3 0.11 0.08 0.03 -0.04 2.34 2.52 1ndyA1 ARG 235 H 0.17 0.16 0.34 -0.55 8.46 8.57 1ndyA1 ARG 235 HA 0.02 0.26 0.84 -0.75 4.34 4.70 1ndyA1 ARG 235 HB2 0.09 -0.18 -0.02 -0.04 1.90 1.75 1ndyA1 ARG 235 HB3 0.10 0.02 0.07 -0.04 1.80 1.94 1ndyA1 ARG 235 HG2 -0.02 0.20 -0.13 -0.04 1.67 1.68 1ndyA1 ARG 235 HG3 0.07 -0.06 -0.25 -0.04 1.67 1.39 1ndyA1 ARG 235 HD2 -0.38 -0.08 -0.11 -0.04 3.22 2.60 1ndyA1 ARG 235 HD3 -0.72 0.50 -0.05 -0.04 3.22 2.90 1ndyA1 LEU 236 H -0.11 0.71 0.25 -0.55 8.37 8.67 1ndyA1 LEU 236 HA -0.02 0.18 0.96 -0.75 4.35 4.72 1ndyA1 LEU 236 HB2 -0.37 0.05 -0.02 -0.04 1.64 1.26 1ndyA1 LEU 236 HB3 -0.07 -0.08 -0.20 -0.04 1.64 1.25 1ndyA1 LEU 236 HG -0.20 0.10 -0.35 -0.04 1.64 1.15 1ndyA1 LEU 236 HD13 -0.43 0.01 -0.17 -0.04 0.93 0.29 1ndyA1 LEU 236 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.76 1ndyA1 GLY 237 H 0.01 0.66 0.15 -0.55 8.43 8.71 1ndyA1 GLY 237 HA2 -0.09 0.13 0.63 -0.51 4.01 4.18 1ndyA1 GLY 237 HA3 -0.11 -0.05 0.30 -0.51 4.01 3.64 1ndyA1 HIS 238 H -0.33 0.65 0.19 -0.55 8.41 8.38 1ndyA1 HIS 238 HA -0.21 0.10 0.30 -0.75 4.63 4.06 1ndyA1 HIS 238 HB2 -0.37 -0.03 0.22 -0.04 3.26 3.04 1ndyA1 HIS 238 HB3 -1.77 -0.03 -0.05 -0.04 3.20 1.31 1ndyA1 HIS 238 HD2 0.08 0.01 -0.28 -0.04 6.97 6.73 1ndyA1 HIS 238 HE1 0.11 -0.00 -0.08 -0.04 7.75 7.74 1ndyA1 GLY 239 H -0.03 0.34 0.00 -0.55 8.43 8.20 1ndyA1 GLY 239 HA2 0.13 0.12 0.27 -0.51 4.01 4.02 1ndyA1 GLY 239 HA3 0.35 0.11 0.02 -0.51 4.01 3.98 1ndyA1 TYR 240 H -0.58 0.03 -0.46 -0.55 8.29 6.72 1ndyA1 TYR 240 HA 0.12 0.09 0.13 -0.75 4.56 4.15 1ndyA1 TYR 240 HB2 -0.07 0.20 0.10 -0.04 3.06 3.24 1ndyA1 TYR 240 HB3 -0.23 -0.06 0.06 -0.04 2.98 2.71 1ndyA1 TYR 240 HD2 -0.03 0.14 -0.03 -0.04 7.15 7.20 1ndyA1 TYR 240 HE2 0.05 0.00 -0.03 -0.04 6.85 6.83 1ndyA1 HIS 241 H 0.29 0.29 -0.17 -0.55 8.41 8.27 1ndyA1 HIS 241 HA 0.06 0.15 -0.19 -0.75 4.63 3.89 1ndyA1 HIS 241 HB2 0.05 -0.01 -0.07 -0.04 3.26 3.19 1ndyA1 HIS 241 HB3 0.04 -0.22 0.16 -0.04 3.20 3.14 1ndyA1 HIS 241 HD2 0.07 0.41 -0.22 -0.04 6.97 7.18 1ndyA1 HIS 241 HE1 0.01 0.03 -0.06 -0.04 7.75 7.69 1ndyA1 THR 242 H 0.23 0.54 -0.82 -0.55 8.28 7.68 1ndyA1 THR 242 HA 0.17 -0.07 0.24 -0.75 4.39 3.97 1ndyA1 THR 242 HB 0.32 0.10 -0.07 -0.04 4.32 4.62 1ndyA1 THR 242 HG23 0.33 -0.01 -0.19 -0.04 1.22 1.31 1ndyA1 LEU 243 H 0.01 0.43 -0.18 -0.55 8.37 8.09 1ndyA1 LEU 243 HA -0.29 0.08 0.51 -0.75 4.35 3.90 1ndyA1 LEU 243 HB2 -0.15 0.05 0.04 -0.04 1.64 1.53 1ndyA1 LEU 243 HB3 -0.23 -0.01 0.01 -0.04 1.64 1.37 1ndyA1 LEU 243 HG -0.19 0.10 0.09 -0.04 1.64 1.60 1ndyA1 LEU 243 HD13 -0.33 -0.01 0.02 -0.04 0.93 0.57 1ndyA1 LEU 243 HD23 -0.87 -0.00 -0.02 -0.04 0.89 -0.04 1ndyA1 GLU 244 H 0.04 0.44 -0.31 -0.55 8.60 8.22 1ndyA1 GLU 244 HA 0.00 0.20 0.72 -0.75 4.29 4.46 1ndyA1 GLU 244 HB2 0.05 -0.02 0.17 -0.04 2.09 2.25 1ndyA1 GLU 244 HB3 0.04 0.01 0.05 -0.04 1.99 2.05 1ndyA1 GLU 244 HG2 0.14 0.60 0.23 -0.04 2.34 3.27 1ndyA1 GLU 244 HG3 0.08 -0.10 -0.03 -0.04 2.34 2.25 1ndyA1 ASP 245 H 0.07 0.57 -0.52 -0.55 8.40 7.97 1ndyA1 ASP 245 HA 0.05 0.09 0.76 -0.75 4.63 4.78 1ndyA1 ASP 245 HB2 0.06 -0.03 -0.05 -0.04 2.71 2.65 1ndyA1 ASP 245 HB3 0.09 0.07 0.17 -0.04 2.70 2.99 1ndyA1 THR 246 H 0.06 0.20 0.04 -0.55 8.28 8.03 1ndyA1 THR 246 HA 0.14 0.18 0.37 -0.75 4.39 4.33 1ndyA1 THR 246 HB 0.06 -0.05 0.13 -0.04 4.32 4.41 1ndyA1 THR 246 HG23 0.08 0.02 -0.09 -0.04 1.22 1.20 1ndyA1 THR 247 H 0.06 0.07 -0.09 -0.55 8.28 7.78 1ndyA1 THR 247 HA 0.05 0.14 0.39 -0.75 4.39 4.22 1ndyA1 THR 247 HB 0.05 -0.10 0.09 -0.04 4.32 4.32 1ndyA1 THR 247 HG23 0.03 0.03 -0.12 -0.04 1.22 1.12 1ndyA1 LEU 248 H 0.08 -0.01 -0.27 -0.55 8.37 7.63 1ndyA1 LEU 248 HA 0.07 0.07 0.39 -0.75 4.35 4.12 1ndyA1 LEU 248 HB2 0.07 -0.07 0.06 -0.04 1.64 1.67 1ndyA1 LEU 248 HB3 0.12 0.18 0.14 -0.04 1.64 2.04 1ndyA1 LEU 248 HG 0.16 0.05 -0.25 -0.04 1.64 1.56 1ndyA1 LEU 248 HD13 0.07 0.00 -0.03 -0.04 0.93 0.93 1ndyA1 LEU 248 HD23 0.09 -0.03 -0.05 -0.04 0.89 0.87 1ndyA1 TYR 249 H 0.22 0.66 -0.10 -0.55 8.29 8.52 1ndyA1 TYR 249 HA 0.11 -0.01 0.23 -0.75 4.56 4.13 1ndyA1 TYR 249 HB2 0.08 0.08 -0.07 -0.04 3.06 3.12 1ndyA1 TYR 249 HB3 0.05 0.04 0.14 -0.04 2.98 3.18 1ndyA1 TYR 249 HD2 0.03 -0.01 -0.07 -0.04 7.15 7.05 1ndyA1 TYR 249 HE2 -0.13 0.01 -0.08 -0.04 6.85 6.60 1ndyA1 ASN 250 H 0.10 0.59 -0.11 -0.55 8.53 8.56 1ndyA1 ASN 250 HA -0.18 0.05 0.38 -0.75 4.76 4.25 1ndyA1 ASN 250 HB2 0.02 0.03 0.16 -0.04 2.88 3.05 1ndyA1 ASN 250 HB3 -0.02 -0.02 -0.02 -0.04 2.79 2.69 1ndyA1 ASN 250 HD21 0.05 -0.04 -0.04 -0.04 7.03 6.96 1ndyA1 ASN 250 HD22 0.04 -0.08 -0.06 -0.04 7.74 7.60 1ndyA1 ARG 251 H 0.03 0.63 -0.13 -0.55 8.46 8.43 1ndyA1 ARG 251 HA -0.00 0.05 0.62 -0.75 4.34 4.25 1ndyA1 ARG 251 HB2 0.02 -0.05 0.09 -0.04 1.90 1.92 1ndyA1 ARG 251 HB3 0.04 0.06 0.16 -0.04 1.80 2.01 1ndyA1 ARG 251 HG2 0.02 0.02 -0.36 -0.04 1.67 1.31 1ndyA1 ARG 251 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.62 1ndyA1 ARG 251 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 1ndyA1 ARG 251 HD3 0.03 -0.04 -0.05 -0.04 3.22 3.12 1ndyA1 LEU 252 H 0.04 0.53 -0.21 -0.55 8.37 8.19 1ndyA1 LEU 252 HA 0.03 0.05 0.33 -0.75 4.35 4.00 1ndyA1 LEU 252 HB2 0.23 0.07 0.03 -0.04 1.64 1.92 1ndyA1 LEU 252 HB3 0.11 -0.02 -0.03 -0.04 1.64 1.66 1ndyA1 LEU 252 HG 0.10 0.16 -0.03 -0.04 1.64 1.83 1ndyA1 LEU 252 HD13 0.10 -0.04 -0.15 -0.04 0.93 0.80 1ndyA1 LEU 252 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.72 1ndyA1 ARG 253 H -0.12 0.48 -0.11 -0.55 8.46 8.15 1ndyA1 ARG 253 HA -0.04 0.09 0.76 -0.75 4.34 4.40 1ndyA1 ARG 253 HB2 -0.16 0.04 0.08 -0.04 1.90 1.82 1ndyA1 ARG 253 HB3 -0.41 -0.02 0.11 -0.04 1.80 1.44 1ndyA1 ARG 253 HG2 -0.27 -0.12 0.10 -0.04 1.67 1.34 1ndyA1 ARG 253 HG3 -0.12 0.21 0.18 -0.04 1.67 1.90 1ndyA1 ARG 253 HD2 -0.07 0.02 -0.17 -0.04 3.22 2.96 1ndyA1 ARG 253 HD3 -0.11 -0.03 -0.03 -0.04 3.22 3.02 1ndyA1 GLN 254 H -0.05 0.59 -0.10 -0.55 8.47 8.36 1ndyA1 GLN 254 HA -0.02 0.05 0.46 -0.75 4.36 4.10 1ndyA1 GLN 254 HB2 -0.01 0.08 0.21 -0.04 2.15 2.39 1ndyA1 GLN 254 HB3 -0.01 -0.06 -0.02 -0.04 2.02 1.90 1ndyA1 GLN 254 HG2 -0.03 -0.02 0.05 -0.04 2.40 2.36 1ndyA1 GLN 254 HG3 -0.03 0.08 0.06 -0.04 2.39 2.46 1ndyA1 GLN 254 HE21 -0.00 -0.04 0.02 -0.04 6.97 6.90 1ndyA1 GLN 254 HE22 -0.01 0.03 0.06 -0.04 7.69 7.73 1ndyA1 GLU 255 H 0.00 0.39 -0.31 -0.55 8.60 8.14 1ndyA1 GLU 255 HA 0.01 0.26 1.13 -0.75 4.29 4.94 1ndyA1 GLU 255 HB2 0.01 -0.01 0.13 -0.04 2.09 2.19 1ndyA1 GLU 255 HB3 0.01 -0.06 -0.01 -0.04 1.99 1.89 1ndyA1 GLU 255 HG2 0.01 0.29 0.11 -0.04 2.34 2.71 1ndyA1 GLU 255 HG3 0.01 -0.02 -0.05 -0.04 2.34 2.23 1ndyA1 ASN 256 H 0.01 0.35 -0.56 -0.55 8.53 7.79 1ndyA1 ASN 256 HA 0.03 0.03 0.36 -0.75 4.76 4.43 1ndyA1 ASN 256 HB2 0.02 -0.03 -0.18 -0.04 2.88 2.65 1ndyA1 ASN 256 HB3 0.03 0.16 -0.01 -0.04 2.79 2.93 1ndyA1 ASN 256 HD21 0.05 -0.06 0.01 -0.04 7.03 6.99 1ndyA1 ASN 256 HD22 0.04 0.03 0.04 -0.04 7.74 7.80 1ndyA1 MET 257 H 0.02 0.39 -0.09 -0.55 8.47 8.24 1ndyA1 MET 257 HA -0.02 0.15 0.46 -0.75 4.52 4.36 1ndyA1 MET 257 HB2 -0.07 0.00 0.00 -0.04 2.15 2.04 1ndyA1 MET 257 HB3 -0.05 -0.01 0.05 -0.04 2.03 1.98 1ndyA1 MET 257 HG2 -0.53 -0.15 -0.22 -0.04 2.63 1.68 1ndyA1 MET 257 HG3 -0.73 -0.00 -0.67 -0.04 2.56 1.12 1ndyA1 MET 257 HE3 -0.05 0.03 -0.15 -0.04 2.10 1.88 1ndyA1 HIS 258 H 0.02 0.26 0.24 -0.55 8.41 8.39 1ndyA1 HIS 258 HA 0.04 0.38 0.68 -0.75 4.63 4.97 1ndyA1 HIS 258 HB2 -0.05 0.14 0.07 -0.04 3.26 3.39 1ndyA1 HIS 258 HB3 -0.08 -0.10 0.15 -0.04 3.20 3.13 1ndyA1 HIS 258 HD2 -0.03 -0.17 -0.46 -0.04 6.97 6.27 1ndyA1 HIS 258 HE1 -0.00 0.03 -0.59 -0.04 7.75 7.14 1ndyA1 PHE 259 H -0.11 0.69 0.29 -0.55 8.34 8.66 1ndyA1 PHE 259 HA -0.07 0.09 0.78 -0.75 4.62 4.67 1ndyA1 PHE 259 HB2 -0.25 -0.01 0.06 -0.04 3.15 2.91 1ndyA1 PHE 259 HB3 0.03 0.02 -0.10 -0.04 3.06 2.97 1ndyA1 PHE 259 HD2 -0.13 0.13 -0.12 -0.04 7.28 7.13 1ndyA1 PHE 259 HE2 -0.05 0.04 -0.14 -0.04 7.38 7.18 1ndyA1 PHE 259 HZ 0.00 -0.03 -0.16 -0.04 7.32 7.08 1ndyA1 GLU 260 H 0.06 0.75 0.18 -0.55 8.60 9.04 1ndyA1 GLU 260 HA 0.20 0.09 0.72 -0.75 4.29 4.55 1ndyA1 GLU 260 HB2 -0.00 -0.23 0.30 -0.04 2.09 2.12 1ndyA1 GLU 260 HB3 0.13 -0.06 -0.04 -0.04 1.99 1.97 1ndyA1 GLU 260 HG2 0.21 0.05 -0.19 -0.04 2.34 2.37 1ndyA1 GLU 260 HG3 0.18 0.14 -0.19 -0.04 2.34 2.44 1ndyA1 ILE 261 H 0.22 0.62 0.22 -0.55 8.25 8.76 1ndyA1 ILE 261 HA 0.32 0.03 0.42 -0.75 4.18 4.20 1ndyA1 ILE 261 HB 0.22 0.08 0.15 -0.04 1.89 2.31 1ndyA1 ILE 261 HG12 0.37 0.07 -0.03 -0.04 1.49 1.86 1ndyA1 ILE 261 HG13 0.38 0.02 -0.04 -0.04 1.21 1.53 1ndyA1 ILE 261 HG23 0.09 -0.04 -0.10 -0.04 0.93 0.84 1ndyA1 ILE 261 HD13 0.57 -0.00 -0.17 -0.04 0.88 1.23 1ndyA1 CYS 262 H 0.40 0.16 -0.06 -0.55 8.50 8.45 1ndyA1 CYS 262 HA 0.13 0.35 0.85 -0.75 4.58 5.16 1ndyA1 CYS 262 HB2 0.39 -0.07 0.09 -0.04 2.97 3.33 1ndyA1 CYS 262 HB3 0.22 0.03 -0.08 -0.04 2.97 3.10 1ndyA1 PRO 263 HA -0.19 0.05 0.34 -0.51 4.44 4.13 1ndyA1 PRO 263 HB2 -0.31 0.12 -0.02 -0.04 2.28 2.03 1ndyA1 PRO 263 HB3 -0.59 0.02 0.05 -0.04 2.02 1.46 1ndyA1 PRO 263 HG2 -0.07 -0.02 0.13 -0.04 2.03 2.03 1ndyA1 PRO 263 HG3 -0.24 0.12 0.02 -0.04 2.03 1.89 1ndyA1 PRO 263 HD2 0.03 0.20 0.17 -0.04 3.68 4.04 1ndyA1 PRO 263 HD3 -0.02 0.13 -0.15 -0.04 3.65 3.57 1ndyA1 TRP 264 H 0.22 0.13 -0.10 -0.55 7.97 7.68 1ndyA1 TRP 264 HA 0.04 0.14 0.47 -0.75 4.62 4.52 1ndyA1 TRP 264 HB2 -0.00 0.03 -0.02 -0.04 3.23 3.20 1ndyA1 TRP 264 HB3 0.03 -0.04 0.05 -0.04 3.23 3.23 1ndyA1 TRP 264 HD1 0.17 -0.08 -0.14 -0.04 7.22 7.12 1ndyA1 TRP 264 HE1 0.19 0.57 0.02 -0.04 10.20 10.94 1ndyA1 TRP 264 HE3 0.02 -0.06 -0.00 -0.04 7.59 7.50 1ndyA1 TRP 264 HZ2 0.16 0.12 0.02 -0.04 7.44 7.69 1ndyA1 TRP 264 HZ3 -0.14 0.01 -0.00 -0.04 7.13 6.97 1ndyA1 TRP 264 HH2 0.12 0.04 0.00 -0.04 7.19 7.31 1ndyA1 SER 265 H 0.03 0.10 -0.13 -0.55 8.46 7.92 1ndyA1 SER 265 HA -1.46 0.10 0.42 -0.75 4.49 2.80 1ndyA1 SER 265 HB2 -0.00 0.08 0.05 -0.04 3.95 4.04 1ndyA1 SER 265 HB3 0.07 0.05 0.02 -0.04 3.93 4.03 1ndyA1 SER 266 H -0.01 0.47 -0.34 -0.55 8.46 8.03 1ndyA1 SER 266 HA -0.05 -0.04 0.34 -0.75 4.49 3.99 1ndyA1 SER 266 HB2 -0.10 -0.07 0.00 -0.04 3.95 3.74 1ndyA1 SER 266 HB3 0.02 0.00 0.09 -0.04 3.93 4.00 1ndyA1 TYR 267 H 0.11 0.50 -0.02 -0.55 8.29 8.33 1ndyA1 TYR 267 HA 0.11 0.19 0.92 -0.75 4.56 5.03 1ndyA1 TYR 267 HB2 0.58 -0.04 0.11 -0.04 3.06 3.67 1ndyA1 TYR 267 HB3 -0.16 0.05 0.19 -0.04 2.98 3.02 1ndyA1 TYR 267 HD2 -0.70 0.00 0.03 -0.04 7.15 6.44 1ndyA1 TYR 267 HE2 -0.24 0.01 -0.01 -0.04 6.85 6.57 1ndyA1 LEU 268 H -0.65 0.53 -0.05 -0.55 8.37 7.66 1ndyA1 LEU 268 HA -0.78 0.16 0.24 -0.75 4.35 3.21 1ndyA1 LEU 268 HB2 -0.53 -0.05 0.01 -0.04 1.64 1.04 1ndyA1 LEU 268 HB3 -0.17 -0.03 -0.14 -0.04 1.64 1.26 1ndyA1 LEU 268 HG -1.20 -0.02 -0.02 -0.04 1.64 0.36 1ndyA1 LEU 268 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 1ndyA1 LEU 268 HD23 -0.13 -0.01 -0.25 -0.04 0.89 0.46 1ndyA1 THR 269 H -0.35 0.55 -0.18 -0.55 8.28 7.74 1ndyA1 THR 269 HA -0.13 0.13 0.39 -0.75 4.39 4.03 1ndyA1 THR 269 HB -0.19 -0.04 0.13 -0.04 4.32 4.17 1ndyA1 THR 269 HG23 -0.13 0.03 -0.01 -0.04 1.22 1.07 1ndyA1 GLY 270 H -0.28 0.44 -0.62 -0.55 8.43 7.43 1ndyA1 GLY 270 HA2 -0.21 0.15 0.26 -0.51 4.01 3.70 1ndyA1 GLY 270 HA3 -0.15 0.04 0.60 -0.51 4.01 4.00 1ndyA1 ALA 271 H -0.09 -0.02 -0.45 -0.55 8.40 7.29 1ndyA1 ALA 271 HA 0.01 0.03 0.45 -0.75 4.34 4.08 1ndyA1 ALA 271 HB3 0.06 -0.04 0.02 -0.04 1.41 1.41 1ndyA1 TRP 272 H 0.12 0.58 -0.17 -0.55 7.97 7.95 1ndyA1 TRP 272 HA -0.22 0.10 0.80 -0.75 4.62 4.55 1ndyA1 TRP 272 HB2 -0.50 -0.12 -0.04 -0.04 3.23 2.52 1ndyA1 TRP 272 HB3 -0.14 -0.01 -0.18 -0.04 3.23 2.86 1ndyA1 TRP 272 HD1 -0.34 -0.03 -0.11 -0.04 7.22 6.70 1ndyA1 TRP 272 HE1 -0.13 0.15 -0.78 -0.04 10.20 9.40 1ndyA1 TRP 272 HE3 0.16 -0.04 -0.10 -0.04 7.59 7.57 1ndyA1 TRP 272 HZ2 0.01 0.14 0.01 -0.04 7.44 7.56 1ndyA1 TRP 272 HZ3 0.01 0.00 -0.01 -0.04 7.13 7.09 1ndyA1 TRP 272 HH2 -0.02 0.05 0.01 -0.04 7.19 7.19 1ndyA1 LYS 273 H -0.25 0.12 0.01 -0.55 8.42 7.74 1ndyA1 LYS 273 HA -0.49 0.34 0.90 -0.75 4.32 4.32 1ndyA1 LYS 273 HB2 -0.30 -0.09 0.00 -0.04 1.87 1.44 1ndyA1 LYS 273 HB3 -0.24 0.09 0.06 -0.04 1.79 1.66 1ndyA1 LYS 273 HG2 -0.13 0.07 0.01 -0.04 1.46 1.38 1ndyA1 LYS 273 HG3 -0.17 -0.05 0.09 -0.04 1.46 1.29 1ndyA1 LYS 273 HD2 -0.16 -0.04 -0.03 -0.04 1.69 1.42 1ndyA1 LYS 273 HD3 -0.16 0.01 -0.02 -0.04 1.68 1.47 1ndyA1 LYS 273 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.85 1ndyA1 LYS 273 HE3 -0.08 0.00 -0.02 -0.04 2.99 2.85 1ndyA1 PRO 274 HA -2.30 0.06 0.03 -0.51 4.44 1.73 1ndyA1 PRO 274 HB2 -0.26 0.02 -0.01 -0.04 2.28 1.98 1ndyA1 PRO 274 HB3 -0.28 0.03 0.13 -0.04 2.02 1.87 1ndyA1 PRO 274 HG2 -0.11 0.02 0.10 -0.04 2.03 2.00 1ndyA1 PRO 274 HG3 -0.07 0.11 0.16 -0.04 2.03 2.19 1ndyA1 PRO 274 HD2 -0.32 0.04 0.13 -0.04 3.68 3.50 1ndyA1 PRO 274 HD3 -0.38 0.21 0.34 -0.04 3.65 3.77 1ndyA1 ASP 275 H -0.40 0.02 -0.61 -0.55 8.40 6.86 1ndyA1 ASP 275 HA -0.14 0.17 0.63 -0.75 4.63 4.54 1ndyA1 ASP 275 HB2 -0.09 -0.01 0.15 -0.04 2.71 2.72 1ndyA1 ASP 275 HB3 -0.13 -0.02 0.02 -0.04 2.70 2.52 1ndyA1 THR 276 H -0.32 0.48 -0.23 -0.55 8.28 7.65 1ndyA1 THR 276 HA 0.01 0.06 0.69 -0.75 4.39 4.38 1ndyA1 THR 276 HB -0.21 -0.03 -0.02 -0.04 4.32 4.02 1ndyA1 THR 276 HG23 0.09 0.03 -0.25 -0.04 1.22 1.05 1ndyA1 GLU 277 H 0.07 0.09 0.06 -0.55 8.60 8.27 1ndyA1 GLU 277 HA 0.12 0.08 0.42 -0.75 4.29 4.15 1ndyA1 GLU 277 HB2 -0.03 0.03 -0.02 -0.04 2.09 2.03 1ndyA1 GLU 277 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 1ndyA1 GLU 277 HG2 -0.04 0.03 -0.01 -0.04 2.34 2.28 1ndyA1 GLU 277 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.28 1ndyA1 HIS 278 H 0.04 0.16 0.15 -0.55 8.41 8.22 1ndyA1 HIS 278 HA -0.91 0.13 0.51 -0.75 4.63 3.61 1ndyA1 HIS 278 HB2 -1.34 0.19 0.11 -0.04 3.26 2.18 1ndyA1 HIS 278 HB3 -0.59 -0.11 0.10 -0.04 3.20 2.55 1ndyA1 HIS 278 HD2 -3.13 0.15 -0.03 -0.04 6.97 3.91 1ndyA1 HIS 278 HE1 -0.71 -0.01 -0.04 -0.04 7.75 6.94 1ndyA1 ALA 279 H -1.10 0.16 0.12 -0.55 8.40 7.03 1ndyA1 ALA 279 HA -0.49 0.11 0.27 -0.75 4.34 3.48 1ndyA1 ALA 279 HB3 -0.70 0.02 0.10 -0.04 1.41 0.79 1ndyA1 VAL 280 H 0.20 0.03 -0.47 -0.55 8.24 7.45 1ndyA1 VAL 280 HA -0.60 0.09 0.11 -0.75 4.13 2.98 1ndyA1 VAL 280 HB -0.21 -0.06 -0.01 -0.04 2.12 1.80 1ndyA1 VAL 280 HG13 -0.42 0.01 -0.10 -0.04 0.97 0.42 1ndyA1 VAL 280 HG23 -0.21 0.02 -0.07 -0.04 0.95 0.65 1ndyA1 ILE 281 H -0.13 0.20 -0.16 -0.55 8.25 7.61 1ndyA1 ILE 281 HA 0.01 0.10 0.74 -0.75 4.18 4.28 1ndyA1 ILE 281 HB 0.06 0.06 0.17 -0.04 1.89 2.14 1ndyA1 ILE 281 HG12 -0.02 0.00 0.01 -0.04 1.49 1.45 1ndyA1 ILE 281 HG13 -0.06 0.00 -0.17 -0.04 1.21 0.94 1ndyA1 ILE 281 HG23 -0.01 0.01 0.08 -0.04 0.93 0.97 1ndyA1 ILE 281 HD13 -0.03 0.00 0.01 -0.04 0.88 0.82 1ndyA1 ARG 282 H -0.21 0.25 -0.28 -0.55 8.46 7.66 1ndyA1 ARG 282 HA -0.04 0.03 0.43 -0.75 4.34 4.00 1ndyA1 ARG 282 HB2 -0.13 -0.03 0.03 -0.04 1.90 1.73 1ndyA1 ARG 282 HB3 -0.27 0.09 0.11 -0.04 1.80 1.69 1ndyA1 ARG 282 HG2 -0.21 -0.03 -0.04 -0.04 1.67 1.35 1ndyA1 ARG 282 HG3 0.07 0.03 -0.21 -0.04 1.67 1.52 1ndyA1 ARG 282 HD2 0.03 -0.01 0.03 -0.04 3.22 3.23 1ndyA1 ARG 282 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1ndyA1 PHE 283 H -0.24 0.45 -0.16 -0.55 8.34 7.84 1ndyA1 PHE 283 HA -0.07 0.05 0.42 -0.75 4.62 4.27 1ndyA1 PHE 283 HB2 -0.57 0.01 0.08 -0.04 3.15 2.63 1ndyA1 PHE 283 HB3 -0.50 0.01 -0.09 -0.04 3.06 2.44 1ndyA1 PHE 283 HD2 -0.25 -0.02 -0.14 -0.04 7.28 6.83 1ndyA1 PHE 283 HE2 -0.16 -0.00 -0.12 -0.04 7.38 7.05 1ndyA1 PHE 283 HZ -0.16 0.02 -0.20 -0.04 7.32 6.94 1ndyA1 LYS 284 H -0.12 0.69 -0.03 -0.55 8.42 8.40 1ndyA1 LYS 284 HA 0.07 0.03 0.57 -0.75 4.32 4.24 1ndyA1 LYS 284 HB2 -0.37 -0.07 0.10 -0.04 1.87 1.49 1ndyA1 LYS 284 HB3 -0.23 0.11 0.23 -0.04 1.79 1.86 1ndyA1 LYS 284 HG2 -0.23 0.04 -0.23 -0.04 1.46 1.00 1ndyA1 LYS 284 HG3 -0.34 -0.06 0.02 -0.04 1.46 1.04 1ndyA1 LYS 284 HD2 -0.64 -0.08 -0.00 -0.04 1.69 0.93 1ndyA1 LYS 284 HD3 -1.70 -0.05 -0.01 -0.04 1.68 -0.12 1ndyA1 LYS 284 HE2 -0.28 0.13 -0.00 -0.04 2.99 2.80 1ndyA1 LYS 284 HE3 -0.24 0.02 0.05 -0.04 2.99 2.78 1ndyA1 ASN 285 H -0.04 0.53 -0.15 -0.55 8.53 8.32 1ndyA1 ASN 285 HA -0.05 0.00 0.14 -0.75 4.76 4.10 1ndyA1 ASN 285 HB2 -0.02 0.01 0.17 -0.04 2.88 3.00 1ndyA1 ASN 285 HB3 -0.01 -0.04 0.08 -0.04 2.79 2.78 1ndyA1 ASN 285 HD21 -0.04 -0.03 -0.03 -0.04 7.03 6.89 1ndyA1 ASN 285 HD22 -0.03 -0.05 -0.06 -0.04 7.74 7.56 1ndyA1 ASP 286 H 0.05 0.59 -0.28 -0.55 8.40 8.22 1ndyA1 ASP 286 HA 0.03 0.13 0.71 -0.75 4.63 4.74 1ndyA1 ASP 286 HB2 0.17 0.03 0.07 -0.04 2.71 2.94 1ndyA1 ASP 286 HB3 0.02 -0.05 0.12 -0.04 2.70 2.75 1ndyA1 GLN 287 H 0.03 0.61 -0.40 -0.55 8.47 8.16 1ndyA1 GLN 287 HA 0.05 0.01 0.38 -0.75 4.36 4.05 1ndyA1 GLN 287 HB2 0.01 -0.05 -0.37 -0.04 2.15 1.69 1ndyA1 GLN 287 HB3 0.01 0.02 0.30 -0.04 2.02 2.31 1ndyA1 GLN 287 HG2 0.00 -0.07 0.05 -0.04 2.40 2.34 1ndyA1 GLN 287 HG3 0.01 -0.01 0.09 -0.04 2.39 2.45 1ndyA1 GLN 287 HE21 -0.03 -0.06 0.03 -0.04 6.97 6.88 1ndyA1 GLN 287 HE22 -0.01 -0.04 0.03 -0.04 7.69 7.63 1ndyA1 VAL 288 H 0.11 0.51 -0.20 -0.55 8.24 8.12 1ndyA1 VAL 288 HA 0.01 0.07 0.53 -0.75 4.13 3.99 1ndyA1 VAL 288 HB 0.08 -0.10 -0.01 -0.04 2.12 2.05 1ndyA1 VAL 288 HG13 -0.54 -0.03 -0.26 -0.04 0.97 0.10 1ndyA1 VAL 288 HG23 -0.07 -0.00 -0.07 -0.04 0.95 0.76 1ndyA1 ASN 289 H 0.06 0.20 0.09 -0.55 8.53 8.35 1ndyA1 ASN 289 HA 0.03 0.07 0.61 -0.75 4.76 4.72 1ndyA1 ASN 289 HB2 0.07 0.03 0.08 -0.04 2.88 3.01 1ndyA1 ASN 289 HB3 0.09 0.19 0.08 -0.04 2.79 3.11 1ndyA1 ASN 289 HD21 0.17 -0.04 -0.08 -0.04 7.03 7.04 1ndyA1 ASN 289 HD22 0.10 0.47 -0.13 -0.04 7.74 8.14 1ndyA1 TYR 290 H -0.21 0.33 0.08 -0.55 8.29 7.94 1ndyA1 TYR 290 HA -0.53 0.15 0.82 -0.75 4.56 4.25 1ndyA1 TYR 290 HB2 0.09 0.03 0.13 -0.04 3.06 3.27 1ndyA1 TYR 290 HB3 -0.08 -0.04 -0.22 -0.04 2.98 2.60 1ndyA1 TYR 290 HD2 0.08 0.08 -0.31 -0.04 7.15 6.96 1ndyA1 TYR 290 HE2 0.13 0.01 -0.20 -0.04 6.85 6.74 1ndyA1 SER 291 H 0.14 0.48 0.38 -0.55 8.46 8.91 1ndyA1 SER 291 HA 0.07 0.30 0.98 -0.75 4.49 5.09 1ndyA1 SER 291 HB2 0.18 0.04 0.06 -0.04 3.95 4.19 1ndyA1 SER 291 HB3 0.28 0.11 -0.03 -0.04 3.93 4.25 1ndyA1 LEU 292 H 0.10 0.26 0.18 -0.55 8.37 8.37 1ndyA1 LEU 292 HA 0.10 0.24 1.11 -0.75 4.35 5.04 1ndyA1 LEU 292 HB2 -0.22 0.05 0.13 -0.04 1.64 1.57 1ndyA1 LEU 292 HB3 -0.22 -0.03 -0.07 -0.04 1.64 1.28 1ndyA1 LEU 292 HG -0.35 -0.05 -0.08 -0.04 1.64 1.12 1ndyA1 LEU 292 HD13 0.13 -0.01 -0.17 -0.04 0.93 0.84 1ndyA1 LEU 292 HD23 -0.74 0.01 -0.08 -0.04 0.89 0.03 1ndyA1 ASN 293 H 0.10 0.32 0.32 -0.55 8.53 8.72 1ndyA1 ASN 293 HA 0.17 0.17 1.00 -0.75 4.76 5.34 1ndyA1 ASN 293 HB2 0.12 0.06 -0.07 -0.04 2.88 2.94 1ndyA1 ASN 293 HB3 0.21 0.16 0.14 -0.04 2.79 3.26 1ndyA1 ASN 293 HD21 0.19 -0.03 -0.42 -0.04 7.03 6.73 1ndyA1 ASN 293 HD22 0.13 0.54 -0.25 -0.04 7.74 8.13 1ndyA1 THR 294 H 0.22 0.18 0.14 -0.55 8.28 8.27 1ndyA1 THR 294 HA 0.27 0.11 0.67 -0.75 4.39 4.68 1ndyA1 THR 294 HB 0.31 -0.04 -0.12 -0.04 4.32 4.44 1ndyA1 THR 294 HG23 0.17 0.02 -0.23 -0.04 1.22 1.14 1ndyA1 ASP 295 H 0.34 0.41 0.02 -0.55 8.40 8.62 1ndyA1 ASP 295 HA 0.61 0.01 0.26 -0.75 4.63 4.76 1ndyA1 ASP 295 HB2 0.41 -0.02 -0.15 -0.04 2.71 2.92 1ndyA1 ASP 295 HB3 0.75 0.03 0.28 -0.04 2.70 3.71 1ndyA1 ASP 296 H 0.64 0.43 -0.07 -0.55 8.40 8.84 1ndyA1 ASP 296 HA 0.22 0.19 0.73 -0.75 4.63 5.02 1ndyA1 ASP 296 HB2 -0.65 0.01 0.17 -0.04 2.71 2.20 1ndyA1 ASP 296 HB3 -0.19 -0.02 0.20 -0.04 2.70 2.66 1ndyA1 PRO 297 HA 0.24 -0.05 0.30 -0.51 4.44 4.42 1ndyA1 PRO 297 HB2 0.08 0.12 -0.01 -0.04 2.28 2.42 1ndyA1 PRO 297 HB3 0.13 -0.03 -0.01 -0.04 2.02 2.08 1ndyA1 PRO 297 HG2 0.13 0.02 0.13 -0.04 2.03 2.26 1ndyA1 PRO 297 HG3 0.18 0.04 -0.03 -0.04 2.03 2.17 1ndyA1 PRO 297 HD2 0.23 0.20 -0.12 -0.04 3.68 3.94 1ndyA1 PRO 297 HD3 0.26 -0.03 -0.20 -0.04 3.65 3.64 1ndyA1 LEU 298 H -0.00 0.51 -0.19 -0.55 8.37 8.15 1ndyA1 LEU 298 HA -0.06 0.07 0.36 -0.75 4.35 3.97 1ndyA1 LEU 298 HB2 -0.10 -0.01 -0.05 -0.04 1.64 1.43 1ndyA1 LEU 298 HB3 -0.14 0.02 -0.25 -0.04 1.64 1.23 1ndyA1 LEU 298 HG -0.32 0.08 -0.42 -0.04 1.64 0.93 1ndyA1 LEU 298 HD13 -0.20 0.04 -0.02 -0.04 0.93 0.72 1ndyA1 LEU 298 HD23 -0.68 0.00 -0.11 -0.04 0.89 0.06 1ndyA1 ILE 299 H -0.26 0.13 -0.05 -0.55 8.25 7.52 1ndyA1 ILE 299 HA -0.25 0.23 0.25 -0.75 4.18 3.66 1ndyA1 ILE 299 HB -0.76 -0.05 0.12 -0.04 1.89 1.16 1ndyA1 ILE 299 HG12 -0.44 0.17 -0.01 -0.04 1.49 1.18 1ndyA1 ILE 299 HG13 -0.37 -0.11 -0.01 -0.04 1.21 0.67 1ndyA1 ILE 299 HG23 -0.37 0.03 -0.03 -0.04 0.93 0.52 1ndyA1 ILE 299 HD13 -0.76 -0.03 0.01 -0.04 0.88 0.06 1ndyA1 PHE 300 H -0.12 0.38 -0.25 -0.55 8.34 7.80 1ndyA1 PHE 300 HA 0.17 0.30 0.95 -0.75 4.62 5.28 1ndyA1 PHE 300 HB2 0.35 -0.07 -0.09 -0.04 3.15 3.30 1ndyA1 PHE 300 HB3 0.32 -0.01 0.01 -0.04 3.06 3.34 1ndyA1 PHE 300 HD2 0.15 0.07 -0.08 -0.04 7.28 7.38 1ndyA1 PHE 300 HE2 0.23 -0.03 -0.05 -0.04 7.38 7.49 1ndyA1 PHE 300 HZ 0.24 -0.05 -0.05 -0.04 7.32 7.43 1ndyA1 LYS 301 H 0.13 0.24 -0.47 -0.55 8.42 7.78 1ndyA1 LYS 301 HA 0.11 0.06 0.40 -0.75 4.32 4.13 1ndyA1 LYS 301 HB2 0.27 0.14 -0.12 -0.04 1.87 2.11 1ndyA1 LYS 301 HB3 0.13 -0.09 0.16 -0.04 1.79 1.95 1ndyA1 LYS 301 HG2 0.07 0.03 0.04 -0.04 1.46 1.57 1ndyA1 LYS 301 HG3 0.13 -0.02 -0.17 -0.04 1.46 1.37 1ndyA1 LYS 301 HD2 0.08 -0.10 -0.06 -0.04 1.69 1.57 1ndyA1 LYS 301 HD3 0.07 0.10 -0.05 -0.04 1.68 1.76 1ndyA1 LYS 301 HE2 0.19 0.16 -0.13 -0.04 2.99 3.17 1ndyA1 LYS 301 HE3 0.18 -0.05 -0.04 -0.04 2.99 3.04 1ndyA1 SER 302 H 0.19 0.41 0.04 -0.55 8.46 8.55 1ndyA1 SER 302 HA 0.01 0.19 0.93 -0.75 4.49 4.86 1ndyA1 SER 302 HB2 0.07 -0.06 0.08 -0.04 3.95 4.00 1ndyA1 SER 302 HB3 0.28 0.21 -0.22 -0.04 3.93 4.15 1ndyA1 THR 303 H -0.03 0.12 0.20 -0.55 8.28 8.02 1ndyA1 THR 303 HA 0.03 0.25 0.58 -0.75 4.39 4.49 1ndyA1 THR 303 HB -0.03 0.02 0.15 -0.04 4.32 4.42 1ndyA1 THR 303 HG23 -0.03 0.05 -0.15 -0.04 1.22 1.05 1ndyA1 LEU 304 H 0.01 0.28 0.12 -0.55 8.37 8.23 1ndyA1 LEU 304 HA 0.13 0.01 0.37 -0.75 4.35 4.10 1ndyA1 LEU 304 HB2 0.08 -0.02 0.08 -0.04 1.64 1.73 1ndyA1 LEU 304 HB3 -0.00 0.13 0.14 -0.04 1.64 1.86 1ndyA1 LEU 304 HG 0.11 0.04 -0.08 -0.04 1.64 1.67 1ndyA1 LEU 304 HD13 0.24 -0.01 -0.07 -0.04 0.93 1.06 1ndyA1 LEU 304 HD23 0.10 0.05 -0.08 -0.04 0.89 0.92 1ndyA1 ASP 305 H -0.05 0.13 -0.15 -0.55 8.40 7.79 1ndyA1 ASP 305 HA -0.07 0.08 0.47 -0.75 4.63 4.36 1ndyA1 ASP 305 HB2 -0.10 0.13 0.08 -0.04 2.71 2.78 1ndyA1 ASP 305 HB3 -0.07 0.02 0.01 -0.04 2.70 2.61 1ndyA1 THR 306 H -0.06 0.17 -0.34 -0.55 8.28 7.50 1ndyA1 THR 306 HA -0.24 0.09 0.38 -0.75 4.39 3.87 1ndyA1 THR 306 HB -0.16 0.08 0.15 -0.04 4.32 4.35 1ndyA1 THR 306 HG23 -1.09 0.02 -0.08 -0.04 1.22 0.03 1ndyA1 ASP 307 H 0.04 0.26 -0.19 -0.55 8.40 7.97 1ndyA1 ASP 307 HA -0.00 0.03 0.48 -0.75 4.63 4.38 1ndyA1 ASP 307 HB2 0.10 0.16 0.07 -0.04 2.71 3.00 1ndyA1 ASP 307 HB3 -0.06 -0.05 0.01 -0.04 2.70 2.57 1ndyA1 TYR 308 H 0.30 0.50 -0.06 -0.55 8.29 8.48 1ndyA1 TYR 308 HA -0.16 0.02 0.54 -0.75 4.56 4.21 1ndyA1 TYR 308 HB2 -0.19 0.02 0.15 -0.04 3.06 2.99 1ndyA1 TYR 308 HB3 -0.42 0.00 -0.04 -0.04 2.98 2.48 1ndyA1 TYR 308 HD2 -1.16 0.17 0.01 -0.04 7.15 6.11 1ndyA1 TYR 308 HE2 -0.41 0.01 -0.04 -0.04 6.85 6.37 1ndyA1 GLN 309 H -0.00 0.78 -0.13 -0.55 8.47 8.58 1ndyA1 GLN 309 HA 0.03 0.05 0.45 -0.75 4.36 4.14 1ndyA1 GLN 309 HB2 -0.12 0.08 0.12 -0.04 2.15 2.19 1ndyA1 GLN 309 HB3 -0.06 -0.01 0.03 -0.04 2.02 1.94 1ndyA1 GLN 309 HG2 -0.05 0.07 0.05 -0.04 2.40 2.43 1ndyA1 GLN 309 HG3 -0.09 -0.04 -0.07 -0.04 2.39 2.16 1ndyA1 GLN 309 HE21 -0.02 0.55 -0.24 -0.04 6.97 7.22 1ndyA1 GLN 309 HE22 -0.05 -0.14 -0.18 -0.04 7.69 7.28 1ndyA1 MET 310 H -0.10 0.47 -0.19 -0.55 8.47 8.11 1ndyA1 MET 310 HA -0.06 0.06 0.50 -0.75 4.52 4.26 1ndyA1 MET 310 HB2 -0.06 0.08 0.14 -0.04 2.15 2.26 1ndyA1 MET 310 HB3 -0.08 0.03 0.22 -0.04 2.03 2.16 1ndyA1 MET 310 HG2 -0.14 -0.02 -0.25 -0.04 2.63 2.18 1ndyA1 MET 310 HG3 0.06 0.04 0.01 -0.04 2.56 2.63 1ndyA1 MET 310 HE3 -0.12 0.01 -0.08 -0.04 2.10 1.86 1ndyA1 THR 311 H -0.19 0.53 -0.09 -0.55 8.28 7.98 1ndyA1 THR 311 HA -0.41 0.05 0.41 -0.75 4.39 3.68 1ndyA1 THR 311 HB -1.80 -0.03 -0.04 -0.04 4.32 2.41 1ndyA1 THR 311 HG23 -0.68 -0.01 -0.03 -0.04 1.22 0.45 1ndyA1 LYS 312 H 0.09 0.78 -0.04 -0.55 8.42 8.70 1ndyA1 LYS 312 HA 0.12 0.03 0.76 -0.75 4.32 4.47 1ndyA1 LYS 312 HB2 0.32 0.22 0.22 -0.04 1.87 2.59 1ndyA1 LYS 312 HB3 0.12 -0.05 0.20 -0.04 1.79 2.02 1ndyA1 LYS 312 HG2 0.14 0.09 0.22 -0.04 1.46 1.87 1ndyA1 LYS 312 HG3 0.43 -0.00 0.06 -0.04 1.46 1.91 1ndyA1 LYS 312 HD2 0.10 -0.03 -0.12 -0.04 1.69 1.60 1ndyA1 LYS 312 HD3 0.12 -0.04 -0.00 -0.04 1.68 1.72 1ndyA1 LYS 312 HE2 0.28 0.12 0.07 -0.04 2.99 3.42 1ndyA1 LYS 312 HE3 0.13 -0.05 0.04 -0.04 2.99 3.06 1ndyA1 LYS 313 H 0.02 0.59 0.05 -0.55 8.42 8.53 1ndyA1 LYS 313 HA 0.02 0.06 0.47 -0.75 4.32 4.12 1ndyA1 LYS 313 HB2 -0.01 0.05 0.05 -0.04 1.87 1.92 1ndyA1 LYS 313 HB3 0.00 -0.05 0.11 -0.04 1.79 1.81 1ndyA1 LYS 313 HG2 -0.01 0.06 0.12 -0.04 1.46 1.59 1ndyA1 LYS 313 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.42 1ndyA1 LYS 313 HD2 0.05 -0.15 -0.04 -0.04 1.69 1.50 1ndyA1 LYS 313 HD3 0.03 0.01 0.04 -0.04 1.68 1.72 1ndyA1 LYS 313 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 1ndyA1 LYS 313 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 1ndyA1 ASP 314 H -0.04 0.45 -0.22 -0.55 8.40 8.04 1ndyA1 ASP 314 HA 0.01 0.40 1.51 -0.75 4.63 5.79 1ndyA1 ASP 314 HB2 -0.04 0.22 0.14 -0.04 2.71 3.00 1ndyA1 ASP 314 HB3 0.03 -0.07 0.09 -0.04 2.70 2.71 1ndyA1 MET 315 H -0.01 0.18 -0.13 -0.55 8.47 7.95 1ndyA1 MET 315 HA 0.04 0.24 1.08 -0.75 4.52 5.12 1ndyA1 MET 315 HB2 -0.05 0.06 0.08 -0.04 2.15 2.19 1ndyA1 MET 315 HB3 0.11 -0.08 0.17 -0.04 2.03 2.18 1ndyA1 MET 315 HG2 -0.08 0.11 -0.21 -0.04 2.63 2.42 1ndyA1 MET 315 HG3 -0.16 0.06 -0.27 -0.04 2.56 2.15 1ndyA1 MET 315 HE3 -0.58 0.02 -0.09 -0.04 2.10 1.41 1ndyA1 GLY 316 H 0.05 0.31 0.04 -0.55 8.43 8.28 1ndyA1 GLY 316 HA2 0.04 0.04 0.32 -0.51 4.01 3.90 1ndyA1 GLY 316 HA3 0.04 -0.00 0.11 -0.51 4.01 3.65 1ndyA1 PHE 317 H 0.20 0.37 0.06 -0.55 8.34 8.42 1ndyA1 PHE 317 HA -0.22 0.05 0.33 -0.75 4.62 4.02 1ndyA1 PHE 317 HB2 -0.18 0.00 -0.33 -0.04 3.15 2.61 1ndyA1 PHE 317 HB3 -0.87 -0.01 -0.17 -0.04 3.06 1.96 1ndyA1 PHE 317 HD2 -0.17 0.12 -0.19 -0.04 7.28 6.99 1ndyA1 PHE 317 HE2 0.04 -0.02 -0.11 -0.04 7.38 7.24 1ndyA1 PHE 317 HZ -0.12 -0.01 -0.21 -0.04 7.32 6.94 1ndyA1 THR 318 H -0.34 0.04 0.22 -0.55 8.28 7.65 1ndyA1 THR 318 HA -0.12 0.26 0.59 -0.75 4.39 4.36 1ndyA1 THR 318 HB -0.09 -0.07 0.16 -0.04 4.32 4.29 1ndyA1 THR 318 HG23 -0.09 0.08 0.05 -0.04 1.22 1.22 1ndyA1 GLU 319 H -0.01 0.21 0.19 -0.55 8.60 8.45 1ndyA1 GLU 319 HA 0.16 0.14 0.62 -0.75 4.29 4.45 1ndyA1 GLU 319 HB2 0.14 0.07 0.20 -0.04 2.09 2.45 1ndyA1 GLU 319 HB3 0.08 -0.01 0.14 -0.04 1.99 2.17 1ndyA1 GLU 319 HG2 0.31 -0.05 0.04 -0.04 2.34 2.61 1ndyA1 GLU 319 HG3 0.48 0.05 0.11 -0.04 2.34 2.94 1ndyA1 GLU 320 H -0.05 0.10 -0.05 -0.55 8.60 8.06 1ndyA1 GLU 320 HA -0.02 0.10 0.31 -0.75 4.29 3.93 1ndyA1 GLU 320 HB2 -0.06 -0.00 0.06 -0.04 2.09 2.05 1ndyA1 GLU 320 HB3 -0.03 0.07 0.05 -0.04 1.99 2.04 1ndyA1 GLU 320 HG2 -0.01 0.06 0.05 -0.04 2.34 2.40 1ndyA1 GLU 320 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 1ndyA1 GLU 321 H -0.23 0.05 -0.35 -0.55 8.60 7.52 1ndyA1 GLU 321 HA -0.13 0.14 0.57 -0.75 4.29 4.11 1ndyA1 GLU 321 HB2 -0.30 0.02 0.10 -0.04 2.09 1.86 1ndyA1 GLU 321 HB3 -0.44 -0.03 0.13 -0.04 1.99 1.60 1ndyA1 GLU 321 HG2 -0.73 -0.00 -0.01 -0.04 2.34 1.56 1ndyA1 GLU 321 HG3 -0.13 -0.01 -0.17 -0.04 2.34 1.99 1ndyA1 PHE 322 H -0.46 0.45 -0.08 -0.55 8.34 7.70 1ndyA1 PHE 322 HA -0.19 -0.03 0.44 -0.75 4.62 4.08 1ndyA1 PHE 322 HB2 -0.80 0.12 0.19 -0.04 3.15 2.63 1ndyA1 PHE 322 HB3 -1.74 -0.01 -0.02 -0.04 3.06 1.25 1ndyA1 PHE 322 HD2 -0.08 -0.04 -0.05 -0.04 7.28 7.07 1ndyA1 PHE 322 HE2 -0.03 0.02 -0.11 -0.04 7.38 7.22 1ndyA1 PHE 322 HZ 0.03 0.04 -0.04 -0.04 7.32 7.32 1ndyA1 LYS 323 H -0.14 0.59 -0.05 -0.55 8.42 8.27 1ndyA1 LYS 323 HA -0.27 0.06 0.58 -0.75 4.32 3.93 1ndyA1 LYS 323 HB2 -0.02 0.03 0.16 -0.04 1.87 1.99 1ndyA1 LYS 323 HB3 0.00 -0.01 0.07 -0.04 1.79 1.82 1ndyA1 LYS 323 HG2 -0.70 0.01 0.03 -0.04 1.46 0.77 1ndyA1 LYS 323 HG3 0.03 0.07 0.03 -0.04 1.46 1.56 1ndyA1 LYS 323 HD2 0.08 0.03 0.05 -0.04 1.69 1.81 1ndyA1 LYS 323 HD3 0.03 0.03 0.05 -0.04 1.68 1.75 1ndyA1 LYS 323 HE2 0.08 -0.08 -0.25 -0.04 2.99 2.69 1ndyA1 LYS 323 HE3 0.03 -0.02 -0.07 -0.04 2.99 2.89 1ndyA1 ARG 324 H -0.03 0.54 -0.15 -0.55 8.46 8.28 1ndyA1 ARG 324 HA 0.08 -0.01 0.16 -0.75 4.34 3.81 1ndyA1 ARG 324 HB2 -0.01 0.03 0.18 -0.04 1.90 2.06 1ndyA1 ARG 324 HB3 -0.05 0.05 0.22 -0.04 1.80 1.98 1ndyA1 ARG 324 HG2 -0.01 -0.01 -0.11 -0.04 1.67 1.50 1ndyA1 ARG 324 HG3 0.02 -0.04 0.04 -0.04 1.67 1.65 1ndyA1 ARG 324 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.21 1ndyA1 ARG 324 HD3 -0.02 -0.05 0.02 -0.04 3.22 3.13 1ndyA1 LEU 325 H -0.04 0.59 -0.03 -0.55 8.37 8.34 1ndyA1 LEU 325 HA -0.14 0.09 0.58 -0.75 4.35 4.12 1ndyA1 LEU 325 HB2 -0.62 0.12 0.15 -0.04 1.64 1.25 1ndyA1 LEU 325 HB3 -0.21 0.09 0.17 -0.04 1.64 1.65 1ndyA1 LEU 325 HG -0.00 0.00 -0.01 -0.04 1.64 1.58 1ndyA1 LEU 325 HD13 0.21 0.01 -0.12 -0.04 0.93 0.99 1ndyA1 LEU 325 HD23 0.05 -0.06 -0.03 -0.04 0.89 0.81 1ndyA1 ASN 326 H 0.10 0.49 -0.18 -0.55 8.53 8.39 1ndyA1 ASN 326 HA 0.14 -0.02 0.52 -0.75 4.76 4.65 1ndyA1 ASN 326 HB2 0.39 0.18 0.22 -0.04 2.88 3.63 1ndyA1 ASN 326 HB3 0.34 -0.05 0.07 -0.04 2.79 3.12 1ndyA1 ASN 326 HD21 0.33 -0.11 0.07 -0.04 7.03 7.27 1ndyA1 ASN 326 HD22 0.12 0.31 0.07 -0.04 7.74 8.19 1ndyA1 ILE 327 H 0.18 0.50 -0.16 -0.55 8.25 8.21 1ndyA1 ILE 327 HA 0.00 0.03 0.65 -0.75 4.18 4.11 1ndyA1 ILE 327 HB 0.16 0.18 0.17 -0.04 1.89 2.37 1ndyA1 ILE 327 HG12 0.40 0.11 0.01 -0.04 1.49 1.97 1ndyA1 ILE 327 HG13 0.31 -0.04 -0.05 -0.04 1.21 1.39 1ndyA1 ILE 327 HG23 0.15 -0.01 -0.10 -0.04 0.93 0.93 1ndyA1 ILE 327 HD13 -0.40 -0.02 -0.07 -0.04 0.88 0.35 1ndyA1 ASN 328 H 0.05 0.60 -0.12 -0.55 8.53 8.51 1ndyA1 ASN 328 HA 0.04 0.04 0.53 -0.75 4.76 4.62 1ndyA1 ASN 328 HB2 -0.00 0.12 0.22 -0.04 2.88 3.17 1ndyA1 ASN 328 HB3 0.10 -0.07 -0.01 -0.04 2.79 2.77 1ndyA1 ASN 328 HD21 0.01 0.02 -0.04 -0.04 7.03 6.99 1ndyA1 ASN 328 HD22 -0.05 -0.00 0.04 -0.04 7.74 7.68 1ndyA1 ALA 329 H 0.07 0.54 -0.24 -0.55 8.40 8.22 1ndyA1 ALA 329 HA -0.13 0.03 0.34 -0.75 4.34 3.83 1ndyA1 ALA 329 HB3 0.08 -0.02 0.04 -0.04 1.41 1.46 1ndyA1 ALA 330 H -0.01 0.56 -0.13 -0.55 8.40 8.27 1ndyA1 ALA 330 HA -0.11 -0.03 0.54 -0.75 4.34 3.99 1ndyA1 ALA 330 HB3 -0.10 0.01 0.05 -0.04 1.41 1.34 1ndyA1 LYS 331 H -0.05 0.57 -0.22 -0.55 8.42 8.16 1ndyA1 LYS 331 HA -0.05 -0.03 0.34 -0.75 4.32 3.82 1ndyA1 LYS 331 HB2 0.00 0.08 0.13 -0.04 1.87 2.04 1ndyA1 LYS 331 HB3 0.00 -0.04 0.06 -0.04 1.79 1.77 1ndyA1 LYS 331 HG2 0.02 -0.09 -0.00 -0.04 1.46 1.35 1ndyA1 LYS 331 HG3 -0.00 0.19 0.06 -0.04 1.46 1.66 1ndyA1 LYS 331 HD2 0.06 -0.00 -0.13 -0.04 1.69 1.57 1ndyA1 LYS 331 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 1ndyA1 LYS 331 HE2 0.11 -0.03 -0.03 -0.04 2.99 3.00 1ndyA1 LYS 331 HE3 0.18 -0.04 -0.05 -0.04 2.99 3.04 1ndyA1 SER 332 H -0.15 0.28 -0.56 -0.55 8.46 7.48 1ndyA1 SER 332 HA -0.14 0.17 0.74 -0.75 4.49 4.51 1ndyA1 SER 332 HB2 -0.58 0.00 -0.01 -0.04 3.95 3.32 1ndyA1 SER 332 HB3 -0.54 -0.14 0.03 -0.04 3.93 3.24 1ndyA1 SER 333 H -0.20 0.32 -0.43 -0.55 8.46 7.61 1ndyA1 SER 333 HA -0.33 -0.05 0.46 -0.75 4.49 3.82 1ndyA1 SER 333 HB2 -0.17 -0.16 0.01 -0.04 3.95 3.59 1ndyA1 SER 333 HB3 -0.17 0.05 0.08 -0.04 3.93 3.85 1ndyA1 PHE 334 H -0.03 0.03 -0.00 -0.55 8.34 7.79 1ndyA1 PHE 334 HA -0.54 0.29 0.78 -0.75 4.62 4.39 1ndyA1 PHE 334 HB2 -0.03 -0.10 0.01 -0.04 3.15 2.99 1ndyA1 PHE 334 HB3 -0.15 0.10 0.16 -0.04 3.06 3.14 1ndyA1 PHE 334 HD2 -0.36 0.05 -0.15 -0.04 7.28 6.77 1ndyA1 PHE 334 HE2 -0.05 -0.02 -0.18 -0.04 7.38 7.09 1ndyA1 PHE 334 HZ 0.01 0.00 -0.43 -0.04 7.32 6.86 1ndyA1 LEU 335 H -0.06 0.08 -0.55 -0.55 8.37 7.30 1ndyA1 LEU 335 HA 0.07 0.10 0.52 -0.75 4.35 4.29 1ndyA1 LEU 335 HB2 -0.14 0.03 -0.10 -0.04 1.64 1.39 1ndyA1 LEU 335 HB3 -0.07 0.05 -0.24 -0.04 1.64 1.34 1ndyA1 LEU 335 HG -0.17 -0.05 -0.17 -0.04 1.64 1.20 1ndyA1 LEU 335 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.84 1ndyA1 LEU 335 HD23 -0.90 -0.00 -0.14 -0.04 0.89 -0.19 1ndyA1 PRO 336 HA 0.07 0.13 0.56 -0.51 4.44 4.69 1ndyA1 PRO 336 HB2 0.02 -0.22 0.06 -0.04 2.28 2.09 1ndyA1 PRO 336 HB3 0.03 0.06 0.15 -0.04 2.02 2.21 1ndyA1 PRO 336 HG2 0.03 0.05 0.12 -0.04 2.03 2.19 1ndyA1 PRO 336 HG3 0.05 0.14 0.13 -0.04 2.03 2.31 1ndyA1 PRO 336 HD2 0.02 0.01 0.19 -0.04 3.68 3.87 1ndyA1 PRO 336 HD3 0.07 0.22 0.25 -0.04 3.65 4.15 1ndyA1 GLU 337 H 0.04 0.19 0.17 -0.55 8.60 8.45 1ndyA1 GLU 337 HA 0.01 0.18 0.42 -0.75 4.29 4.14 1ndyA1 GLU 337 HB2 0.03 0.07 0.17 -0.04 2.09 2.31 1ndyA1 GLU 337 HB3 0.01 -0.04 0.08 -0.04 1.99 2.00 1ndyA1 GLU 337 HG2 0.02 0.03 0.04 -0.04 2.34 2.39 1ndyA1 GLU 337 HG3 0.01 -0.04 -0.04 -0.04 2.34 2.23 1ndyA1 ASP 338 H 0.01 0.09 -0.19 -0.55 8.40 7.76 1ndyA1 ASP 338 HA -0.00 0.11 0.41 -0.75 4.63 4.39 1ndyA1 ASP 338 HB2 -0.00 0.04 -0.01 -0.04 2.71 2.69 1ndyA1 ASP 338 HB3 0.00 0.03 0.08 -0.04 2.70 2.77 1ndyA1 GLU 339 H -0.01 0.14 -0.21 -0.55 8.60 7.97 1ndyA1 GLU 339 HA -0.03 0.03 0.33 -0.75 4.29 3.86 1ndyA1 GLU 339 HB2 -0.03 0.12 0.07 -0.04 2.09 2.20 1ndyA1 GLU 339 HB3 -0.04 0.02 0.05 -0.04 1.99 1.98 1ndyA1 GLU 339 HG2 -0.00 -0.00 -0.03 -0.04 2.34 2.27 1ndyA1 GLU 339 HG3 0.00 -0.09 0.04 -0.04 2.34 2.25 1ndyA1 LYS 340 H -0.05 0.51 -0.31 -0.55 8.42 8.01 1ndyA1 LYS 340 HA -0.16 0.01 0.43 -0.75 4.32 3.86 1ndyA1 LYS 340 HB2 -0.08 0.07 -0.09 -0.04 1.87 1.72 1ndyA1 LYS 340 HB3 -0.04 0.06 0.07 -0.04 1.79 1.83 1ndyA1 LYS 340 HG2 -0.07 -0.11 -0.25 -0.04 1.46 1.00 1ndyA1 LYS 340 HG3 -0.12 0.15 -0.02 -0.04 1.46 1.43 1ndyA1 LYS 340 HD2 -0.02 -0.11 -0.02 -0.04 1.69 1.49 1ndyA1 LYS 340 HD3 -0.04 0.06 0.04 -0.04 1.68 1.69 1ndyA1 LYS 340 HE2 -0.10 -0.00 -0.10 -0.04 2.99 2.75 1ndyA1 LYS 340 HE3 -0.03 0.01 -0.12 -0.04 2.99 2.81 1ndyA1 LYS 341 H -0.03 0.61 0.00 -0.55 8.42 8.45 1ndyA1 LYS 341 HA -0.02 0.03 0.55 -0.75 4.32 4.12 1ndyA1 LYS 341 HB2 -0.01 0.18 0.22 -0.04 1.87 2.22 1ndyA1 LYS 341 HB3 -0.00 -0.01 0.03 -0.04 1.79 1.77 1ndyA1 LYS 341 HG2 0.03 -0.05 0.05 -0.04 1.46 1.45 1ndyA1 LYS 341 HG3 0.02 -0.00 0.11 -0.04 1.46 1.54 1ndyA1 LYS 341 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 1ndyA1 LYS 341 HD3 0.02 -0.02 0.01 -0.04 1.68 1.66 1ndyA1 LYS 341 HE2 0.00 0.01 0.08 -0.04 2.99 3.05 1ndyA1 LYS 341 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 1ndyA1 GLU 342 H -0.04 0.46 -0.27 -0.55 8.60 8.21 1ndyA1 GLU 342 HA -0.03 -0.01 0.51 -0.75 4.29 4.01 1ndyA1 GLU 342 HB2 -0.03 0.08 0.09 -0.04 2.09 2.18 1ndyA1 GLU 342 HB3 -0.03 -0.03 -0.01 -0.04 1.99 1.88 1ndyA1 GLU 342 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.23 1ndyA1 GLU 342 HG3 -0.01 0.11 0.04 -0.04 2.34 2.43 1ndyA1 LEU 343 H -0.10 0.60 -0.03 -0.55 8.37 8.29 1ndyA1 LEU 343 HA -0.09 0.03 0.71 -0.75 4.35 4.24 1ndyA1 LEU 343 HB2 -0.19 0.05 0.13 -0.04 1.64 1.59 1ndyA1 LEU 343 HB3 -0.18 0.14 0.17 -0.04 1.64 1.74 1ndyA1 LEU 343 HG -0.14 -0.03 -0.23 -0.04 1.64 1.20 1ndyA1 LEU 343 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 1ndyA1 LEU 343 HD23 -0.31 0.00 -0.04 -0.04 0.89 0.50 1ndyA1 LEU 344 H -0.13 0.65 -0.18 -0.55 8.37 8.17 1ndyA1 LEU 344 HA -0.35 0.00 0.30 -0.75 4.35 3.55 1ndyA1 LEU 344 HB2 -0.08 0.07 0.07 -0.04 1.64 1.66 1ndyA1 LEU 344 HB3 -0.45 -0.07 0.02 -0.04 1.64 1.10 1ndyA1 LEU 344 HG -0.07 0.18 0.06 -0.04 1.64 1.76 1ndyA1 LEU 344 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.80 1ndyA1 LEU 344 HD23 -0.14 -0.02 -0.14 -0.04 0.89 0.54 1ndyA1 ASP 345 H -0.06 0.74 -0.01 -0.55 8.40 8.51 1ndyA1 ASP 345 HA 0.11 -0.05 0.46 -0.75 4.63 4.39 1ndyA1 ASP 345 HB2 0.03 0.04 0.13 -0.04 2.71 2.87 1ndyA1 ASP 345 HB3 -0.01 0.09 0.16 -0.04 2.70 2.89 1ndyA1 LEU 346 H -0.09 0.46 -0.39 -0.55 8.37 7.80 1ndyA1 LEU 346 HA -0.06 -0.03 0.39 -0.75 4.35 3.89 1ndyA1 LEU 346 HB2 -0.06 0.03 0.13 -0.04 1.64 1.70 1ndyA1 LEU 346 HB3 -0.10 0.16 0.20 -0.04 1.64 1.86 1ndyA1 LEU 346 HG -0.10 -0.03 -0.43 -0.04 1.64 1.05 1ndyA1 LEU 346 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.86 1ndyA1 LEU 346 HD23 -0.04 -0.00 0.00 -0.04 0.89 0.82 1ndyA1 LEU 347 H -0.23 0.65 0.06 -0.55 8.37 8.30 1ndyA1 LEU 347 HA -0.47 0.01 0.64 -0.75 4.35 3.78 1ndyA1 LEU 347 HB2 -0.46 0.10 0.17 -0.04 1.64 1.42 1ndyA1 LEU 347 HB3 -0.69 -0.05 -0.09 -0.04 1.64 0.78 1ndyA1 LEU 347 HG -0.19 -0.03 -0.10 -0.04 1.64 1.28 1ndyA1 LEU 347 HD13 -0.17 -0.01 -0.10 -0.04 0.93 0.60 1ndyA1 LEU 347 HD23 -0.18 0.04 -0.16 -0.04 0.89 0.56 1ndyA1 TYR 348 H -0.41 0.81 -0.04 -0.55 8.29 8.10 1ndyA1 TYR 348 HA -0.04 -0.02 0.20 -0.75 4.56 3.94 1ndyA1 TYR 348 HB2 -0.03 0.08 0.10 -0.04 3.06 3.17 1ndyA1 TYR 348 HB3 0.01 -0.08 0.01 -0.04 2.98 2.88 1ndyA1 TYR 348 HD2 0.02 -0.03 -0.05 -0.04 7.15 7.05 1ndyA1 TYR 348 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.75 1ndyA1 LYS 349 H 0.02 0.52 -0.22 -0.55 8.42 8.20 1ndyA1 LYS 349 HA 0.06 -0.04 0.45 -0.75 4.32 4.03 1ndyA1 LYS 349 HB2 -0.01 0.16 0.20 -0.04 1.87 2.17 1ndyA1 LYS 349 HB3 0.01 -0.07 -0.03 -0.04 1.79 1.66 1ndyA1 LYS 349 HG2 0.02 -0.07 0.03 -0.04 1.46 1.40 1ndyA1 LYS 349 HG3 0.05 -0.09 0.02 -0.04 1.46 1.40 1ndyA1 LYS 349 HD2 0.05 -0.08 0.04 -0.04 1.69 1.66 1ndyA1 LYS 349 HD3 0.02 0.43 0.05 -0.04 1.68 2.14 1ndyA1 LYS 349 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 1ndyA1 LYS 349 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 1ndyA1 ALA 350 H -0.08 0.69 0.12 -0.55 8.40 8.58 1ndyA1 ALA 350 HA 0.02 -0.04 0.64 -0.75 4.34 4.20 1ndyA1 ALA 350 HB3 -0.08 0.01 0.16 -0.04 1.41 1.47 1ndyA1 TYR 351 H 0.02 0.66 -0.32 -0.55 8.29 8.09 1ndyA1 TYR 351 HA 0.05 0.14 0.71 -0.75 4.56 4.71 1ndyA1 TYR 351 HB2 0.14 0.05 0.06 -0.04 3.06 3.27 1ndyA1 TYR 351 HB3 0.14 -0.12 0.16 -0.04 2.98 3.12 1ndyA1 TYR 351 HD2 0.09 -0.03 -0.16 -0.04 7.15 7.01 1ndyA1 TYR 351 HE2 0.07 0.05 0.02 -0.04 6.85 6.95 1ndyA1 ARG 352 H 0.12 0.54 -0.36 -0.55 8.46 8.20 1ndyA1 ARG 352 HA 0.10 0.32 0.81 -0.75 4.34 4.82 1ndyA1 ARG 352 HB2 0.07 0.07 0.09 -0.04 1.90 2.09 1ndyA1 ARG 352 HB3 0.06 -0.09 0.09 -0.04 1.80 1.82 1ndyA1 ARG 352 HG2 0.06 -0.09 -0.02 -0.04 1.67 1.57 1ndyA1 ARG 352 HG3 0.10 0.04 -0.04 -0.04 1.67 1.72 1ndyA1 ARG 352 HD2 0.19 -0.10 -0.52 -0.04 3.22 2.76 1ndyA1 ARG 352 HD3 0.12 0.14 -0.07 -0.04 3.22 3.37