============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 89 rings ring int. center anis. iso. PHE 2 1.000 5.078 35.612 -1.389 -99.200 -91.000 HIS 28 0.900 -9.473 51.259 16.652 -99.200 -91.000 HIS 40 0.900 1.229 34.687 4.429 -99.200 -91.000 TRP 43 1.040 4.284 38.856 11.746 -99.200 -91.000 TRP6 43 1.020 3.885 38.065 13.934 -99.200 -91.000 TRP 55 1.040 17.087 33.039 20.077 -99.200 -91.000 TRP6 55 1.020 16.659 32.764 17.770 -99.200 -91.000 PHE 61 1.000 4.996 43.406 13.671 -99.200 -91.000 HIS 67 0.900 -4.951 52.720 14.697 -99.200 -91.000 TYR 73 0.840 -4.265 41.205 21.025 -99.200 -91.000 HIS 77 0.900 -5.086 30.799 17.327 -99.200 -91.000 TYR 81 0.840 4.858 34.366 19.292 -99.200 -91.000 PHE 91 1.000 -9.889 43.484 20.280 -99.200 -91.000 HIS 101 0.900 -5.618 51.008 21.805 -99.200 -91.000 PHE 104 1.000 7.667 44.857 28.515 -99.200 -91.000 TYR 137 0.840 28.458 40.881 25.514 -99.200 -91.000 PHE 142 1.000 32.449 31.366 18.928 -99.200 -91.000 TYR 148 0.840 17.809 42.293 9.076 -99.200 -91.000 TYR 150 0.840 11.761 42.644 9.837 -99.200 -91.000 PHE 152 1.000 3.182 45.619 9.641 -99.200 -91.000 HIS 172 0.900 24.647 61.241 14.092 -99.200 -91.000 TYR 182 0.840 3.148 56.112 5.468 -99.200 -91.000 PHE 197 1.000 0.958 63.062 6.983 -99.200 -91.000 TYR 205 0.840 10.669 58.920 7.947 -99.200 -91.000 TYR 208 0.840 13.729 62.696 9.306 -99.200 -91.000 TRP 210 1.040 15.299 57.157 8.589 -99.200 -91.000 TRP6 210 1.020 13.850 55.476 9.424 -99.200 -91.000 TYR 214 0.840 9.214 55.416 -3.350 -99.200 -91.000 TYR 250 0.840 -8.397 44.368 -0.886 -99.200 -91.000 HIS 254 0.900 -20.129 50.718 4.148 -99.200 -91.000 HIS 258 0.900 -14.479 59.476 8.077 -99.200 -91.000 HIS 261 0.900 -9.704 55.052 13.042 -99.200 -91.000 PHE 277 1.000 -11.459 38.663 1.742 -99.200 -91.000 PHE 279 1.000 -12.007 31.879 5.063 -99.200 -91.000 PHE 285 1.000 -13.948 34.869 16.912 -99.200 -91.000 TYR 292 0.840 -4.647 26.629 13.526 -99.200 -91.000 HIS 294 0.900 2.285 28.805 4.584 -99.200 -91.000 TYR 295 0.840 1.119 31.671 9.092 -99.200 -91.000 TRP 310 1.040 21.849 32.954 19.633 -99.200 -91.000 TRP6 310 1.020 21.789 32.872 21.987 -99.200 -91.000 PHE 314 1.000 25.600 32.480 25.519 -99.200 -91.000 TYR 317 0.840 30.944 34.681 23.038 -99.200 -91.000 PHE 321 1.000 35.611 34.320 22.133 -99.200 -91.000 TRP 340 1.040 24.789 46.224 42.187 -99.200 -91.000 TRP6 340 1.020 24.244 48.512 41.995 -99.200 -91.000 TYR 347 0.840 29.719 61.204 49.278 -99.200 -91.000 TYR 368 0.840 33.427 53.984 33.909 -99.200 -91.000 TRP 389 1.040 31.454 56.024 31.364 -99.200 -91.000 TRP6 389 1.020 29.159 55.692 30.958 -99.200 -91.000 PHE 395 1.000 24.950 52.916 19.657 -99.200 -91.000 TYR 405 0.840 26.562 51.292 14.940 -99.200 -91.000 TYR 409 0.840 27.096 60.536 27.163 -99.200 -91.000 TYR 412 0.840 19.153 59.355 24.116 -99.200 -91.000 HIS 417 0.900 6.927 62.111 23.785 -99.200 -91.000 PHE 429 1.000 18.317 43.739 21.990 -99.200 -91.000 TYR 433 0.840 21.603 46.661 26.131 -99.200 -91.000 TYR 436 0.840 22.951 57.240 32.631 -99.200 -91.000 PHE 440 1.000 18.774 72.276 32.145 -99.200 -91.000 PHE 443 1.000 13.248 72.793 29.545 -99.200 -91.000 TYR 446 0.840 9.371 70.650 25.615 -99.200 -91.000 HIS 459 0.900 9.160 49.225 28.808 -99.200 -91.000 TRP 463 1.040 13.187 59.857 32.215 -99.200 -91.000 TRP6 463 1.020 13.332 61.432 30.458 -99.200 -91.000 HIS 467 0.900 20.604 72.650 35.884 -99.200 -91.000 HIS 479 0.900 15.229 77.366 30.950 -99.200 -91.000 HIS 487 0.900 2.717 64.573 35.238 -99.200 -91.000 PHE 488 1.000 6.702 63.087 35.300 -99.200 -91.000 TRP 497 1.040 14.523 57.029 44.143 -99.200 -91.000 TRP6 497 1.020 14.866 56.531 46.431 -99.200 -91.000 TYR 509 0.840 22.407 57.435 40.092 -99.200 -91.000 HIS 517 0.900 8.987 43.601 36.485 -99.200 -91.000 TYR 545 0.840 16.692 58.859 56.029 -99.200 -91.000 PHE 589 1.000 5.798 62.302 48.145 -99.200 -91.000 PHE 590 1.000 7.269 52.625 43.660 -99.200 -91.000 PHE 592 1.000 7.365 56.803 54.445 -99.200 -91.000 TYR 599 0.840 10.251 52.752 57.845 -99.200 -91.000 TRP 621 1.040 4.801 67.951 49.867 -99.200 -91.000 TRP6 621 1.020 6.196 66.443 51.030 -99.200 -91.000 TYR 624 0.840 3.744 60.778 52.208 -99.200 -91.000 HIS 626 0.900 -1.154 66.429 61.095 -99.200 -91.000 PHE 629 1.000 7.816 77.922 53.695 -99.200 -91.000 PHE 634 1.000 3.674 78.945 36.204 -99.200 -91.000 PHE 644 1.000 16.366 77.946 47.333 -99.200 -91.000 PHE 646 1.000 9.800 86.780 45.274 -99.200 -91.000 PHE 647 1.000 9.240 82.380 44.991 -99.200 -91.000 PHE 649 1.000 10.173 77.328 50.813 -99.200 -91.000 PHE 664 1.000 -4.885 75.730 62.389 -99.200 -91.000 TYR 665 0.840 -2.812 71.519 63.236 -99.200 -91.000 PHE 678 1.000 -12.501 55.199 51.998 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ngsA1 GLN 3 HA -0.19 -0.13 0.22 -0.75 4.36 3.51 1ngsA1 GLN 3 HB2 -0.09 -0.02 -0.03 -0.04 2.15 1.97 1ngsA1 GLN 3 HB3 -0.10 -0.00 0.05 -0.04 2.02 1.92 1ngsA1 GLN 3 HG2 -0.16 0.02 0.10 -0.04 2.40 2.32 1ngsA1 GLN 3 HG3 -0.08 -0.03 0.00 -0.04 2.39 2.24 1ngsA1 GLN 3 HE21 -0.03 0.02 0.00 -0.04 6.97 6.92 1ngsA1 GLN 3 HE22 -0.04 -0.03 -0.00 -0.04 7.69 7.58 1ngsA1 PHE 4 H -0.03 0.06 0.11 -0.55 8.34 7.92 1ngsA1 PHE 4 HA 0.05 0.23 0.98 -0.75 4.62 5.12 1ngsA1 PHE 4 HB2 0.02 -0.07 0.05 -0.04 3.15 3.11 1ngsA1 PHE 4 HB3 0.03 -0.03 0.06 -0.04 3.06 3.07 1ngsA1 PHE 4 HD2 0.08 -0.08 -0.04 -0.04 7.28 7.20 1ngsA1 PHE 4 HE2 0.05 0.02 -0.20 -0.04 7.38 7.20 1ngsA1 PHE 4 HZ 0.04 0.06 -0.08 -0.04 7.32 7.30 1ngsA1 THR 5 H 0.15 0.09 0.20 -0.55 8.28 8.18 1ngsA1 THR 5 HA 0.05 0.30 0.90 -0.75 4.39 4.89 1ngsA1 THR 5 HB 0.01 -0.14 0.22 -0.04 4.32 4.37 1ngsA1 THR 5 HG23 0.02 0.06 -0.21 -0.04 1.22 1.05 1ngsA1 ASP 6 H -0.00 0.25 0.17 -0.55 8.40 8.27 1ngsA1 ASP 6 HA -0.03 0.11 0.42 -0.75 4.63 4.38 1ngsA1 ASP 6 HB2 -0.03 0.02 0.06 -0.04 2.71 2.72 1ngsA1 ASP 6 HB3 -0.03 0.08 0.09 -0.04 2.70 2.81 1ngsA1 ILE 7 H -0.07 0.10 -0.22 -0.55 8.25 7.52 1ngsA1 ILE 7 HA -0.15 0.11 0.53 -0.75 4.18 3.92 1ngsA1 ILE 7 HB -0.12 0.02 0.07 -0.04 1.89 1.83 1ngsA1 ILE 7 HG12 -0.24 0.10 -0.01 -0.04 1.49 1.29 1ngsA1 ILE 7 HG13 -0.68 0.02 -0.15 -0.04 1.21 0.36 1ngsA1 ILE 7 HG23 -0.16 0.01 -0.00 -0.04 0.93 0.74 1ngsA1 ILE 7 HD13 -0.15 0.00 -0.09 -0.04 0.88 0.61 1ngsA1 ASP 8 H -0.08 0.11 -0.15 -0.55 8.40 7.73 1ngsA1 ASP 8 HA -0.20 0.13 0.43 -0.75 4.63 4.24 1ngsA1 ASP 8 HB2 0.10 0.14 0.19 -0.04 2.71 3.11 1ngsA1 ASP 8 HB3 0.15 0.05 0.03 -0.04 2.70 2.89 1ngsA1 LYS 9 H -0.10 0.32 -0.18 -0.55 8.42 7.92 1ngsA1 LYS 9 HA -0.19 0.06 0.51 -0.75 4.32 3.94 1ngsA1 LYS 9 HB2 -0.07 0.00 0.12 -0.04 1.87 1.89 1ngsA1 LYS 9 HB3 -0.08 0.04 0.03 -0.04 1.79 1.74 1ngsA1 LYS 9 HG2 -0.10 0.02 0.02 -0.04 1.46 1.36 1ngsA1 LYS 9 HG3 -0.06 -0.03 -0.05 -0.04 1.46 1.28 1ngsA1 LYS 9 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.64 1ngsA1 LYS 9 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 1ngsA1 LYS 9 HE2 0.02 -0.01 -0.15 -0.04 2.99 2.81 1ngsA1 LYS 9 HE3 -0.01 -0.05 -0.28 -0.04 2.99 2.62 1ngsA1 LEU 10 H -0.13 0.35 -0.19 -0.55 8.37 7.86 1ngsA1 LEU 10 HA -0.04 0.10 0.53 -0.75 4.35 4.19 1ngsA1 LEU 10 HB2 -0.07 0.03 0.13 -0.04 1.64 1.69 1ngsA1 LEU 10 HB3 -0.12 0.02 0.19 -0.04 1.64 1.69 1ngsA1 LEU 10 HG -0.01 -0.02 -0.18 -0.04 1.64 1.40 1ngsA1 LEU 10 HD13 0.01 0.01 0.08 -0.04 0.93 0.99 1ngsA1 LEU 10 HD23 -0.07 -0.03 -0.03 -0.04 0.89 0.72 1ngsA1 ALA 11 H -0.24 0.65 -0.13 -0.55 8.40 8.13 1ngsA1 ALA 11 HA -0.10 -0.02 0.39 -0.75 4.34 3.86 1ngsA1 ALA 11 HB3 -0.30 0.05 0.12 -0.04 1.41 1.23 1ngsA1 VAL 12 H -0.34 0.44 -0.19 -0.55 8.24 7.60 1ngsA1 VAL 12 HA -0.18 0.03 0.40 -0.75 4.13 3.62 1ngsA1 VAL 12 HB -0.26 0.10 0.12 -0.04 2.12 2.04 1ngsA1 VAL 12 HG13 -0.22 -0.02 -0.15 -0.04 0.97 0.54 1ngsA1 VAL 12 HG23 -0.32 0.04 0.02 -0.04 0.95 0.65 1ngsA1 SER 13 H -0.21 0.43 -0.25 -0.55 8.46 7.88 1ngsA1 SER 13 HA -0.55 0.05 0.62 -0.75 4.49 3.86 1ngsA1 SER 13 HB2 -0.05 0.11 0.14 -0.04 3.95 4.11 1ngsA1 SER 13 HB3 -0.39 -0.02 0.09 -0.04 3.93 3.58 1ngsA1 THR 14 H -0.11 0.43 -0.15 -0.55 8.28 7.90 1ngsA1 THR 14 HA -0.22 0.04 0.49 -0.75 4.39 3.95 1ngsA1 THR 14 HB -0.02 0.18 0.22 -0.04 4.32 4.66 1ngsA1 THR 14 HG23 0.01 0.01 0.03 -0.04 1.22 1.22 1ngsA1 ILE 15 H -0.11 0.41 -0.23 -0.55 8.25 7.76 1ngsA1 ILE 15 HA -0.07 0.04 0.32 -0.75 4.18 3.71 1ngsA1 ILE 15 HB -0.10 0.13 0.13 -0.04 1.89 2.00 1ngsA1 ILE 15 HG12 -0.03 -0.04 -0.04 -0.04 1.49 1.34 1ngsA1 ILE 15 HG13 -0.01 0.37 0.12 -0.04 1.21 1.65 1ngsA1 ILE 15 HG23 -0.11 -0.02 -0.09 -0.04 0.93 0.68 1ngsA1 ILE 15 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.78 1ngsA1 ARG 16 H -0.16 0.43 -0.14 -0.55 8.46 8.03 1ngsA1 ARG 16 HA -0.06 0.03 0.37 -0.75 4.34 3.92 1ngsA1 ARG 16 HB2 -0.13 0.08 0.17 -0.04 1.90 1.98 1ngsA1 ARG 16 HB3 0.08 -0.04 0.07 -0.04 1.80 1.87 1ngsA1 ARG 16 HG2 -0.06 -0.08 0.11 -0.04 1.67 1.59 1ngsA1 ARG 16 HG3 -0.19 0.29 0.17 -0.04 1.67 1.90 1ngsA1 ARG 16 HD2 0.18 -0.01 0.09 -0.04 3.22 3.43 1ngsA1 ARG 16 HD3 0.04 0.32 0.23 -0.04 3.22 3.77 1ngsA1 ILE 17 H -0.20 0.61 -0.21 -0.55 8.25 7.89 1ngsA1 ILE 17 HA -0.10 0.03 0.47 -0.75 4.18 3.83 1ngsA1 ILE 17 HB -0.45 0.11 0.13 -0.04 1.89 1.63 1ngsA1 ILE 17 HG12 -0.05 -0.08 -0.07 -0.04 1.49 1.25 1ngsA1 ILE 17 HG13 -0.06 0.05 0.03 -0.04 1.21 1.19 1ngsA1 ILE 17 HG23 -0.19 -0.04 -0.04 -0.04 0.93 0.62 1ngsA1 ILE 17 HD13 -0.79 -0.00 -0.06 -0.04 0.88 -0.02 1ngsA1 LEU 18 H -0.14 0.68 -0.10 -0.55 8.37 8.26 1ngsA1 LEU 18 HA -0.19 -0.08 0.40 -0.75 4.35 3.73 1ngsA1 LEU 18 HB2 -0.05 0.26 0.16 -0.04 1.64 1.98 1ngsA1 LEU 18 HB3 -0.05 0.02 0.12 -0.04 1.64 1.69 1ngsA1 LEU 18 HG 0.02 -0.02 -0.08 -0.04 1.64 1.53 1ngsA1 LEU 18 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 1ngsA1 LEU 18 HD23 0.13 -0.00 -0.06 -0.04 0.89 0.92 1ngsA1 ALA 19 H -0.10 0.57 -0.19 -0.55 8.40 8.13 1ngsA1 ALA 19 HA -0.12 0.06 0.34 -0.75 4.34 3.87 1ngsA1 ALA 19 HB3 -0.08 0.02 -0.06 -0.04 1.41 1.25 1ngsA1 VAL 20 H -0.10 0.42 -0.32 -0.55 8.24 7.68 1ngsA1 VAL 20 HA -0.06 -0.02 0.49 -0.75 4.13 3.79 1ngsA1 VAL 20 HB -0.09 0.15 0.20 -0.04 2.12 2.35 1ngsA1 VAL 20 HG13 -0.07 -0.03 -0.18 -0.04 0.97 0.65 1ngsA1 VAL 20 HG23 -0.02 0.00 0.03 -0.04 0.95 0.92 1ngsA1 ASP 21 H -0.23 0.72 -0.05 -0.55 8.40 8.29 1ngsA1 ASP 21 HA -0.24 -0.01 0.44 -0.75 4.63 4.07 1ngsA1 ASP 21 HB2 -0.67 0.18 0.22 -0.04 2.71 2.39 1ngsA1 ASP 21 HB3 -1.47 -0.03 -0.01 -0.04 2.70 1.15 1ngsA1 THR 22 H -0.24 0.46 -0.27 -0.55 8.28 7.69 1ngsA1 THR 22 HA 0.25 0.09 0.43 -0.75 4.39 4.41 1ngsA1 THR 22 HB -0.16 0.07 0.11 -0.04 4.32 4.30 1ngsA1 THR 22 HG23 -0.17 0.05 0.01 -0.04 1.22 1.06 1ngsA1 VAL 23 H -0.05 0.34 -0.22 -0.55 8.24 7.76 1ngsA1 VAL 23 HA 0.25 0.17 0.48 -0.75 4.13 4.29 1ngsA1 VAL 23 HB 0.01 0.01 0.05 -0.04 2.12 2.15 1ngsA1 VAL 23 HG13 0.06 -0.02 -0.44 -0.04 0.97 0.54 1ngsA1 VAL 23 HG23 0.01 0.09 -0.10 -0.04 0.95 0.91 1ngsA1 SER 24 H -0.00 0.56 -0.08 -0.55 8.46 8.39 1ngsA1 SER 24 HA 0.03 0.00 0.49 -0.75 4.49 4.25 1ngsA1 SER 24 HB2 -0.02 0.08 0.12 -0.04 3.95 4.09 1ngsA1 SER 24 HB3 0.01 -0.04 0.01 -0.04 3.93 3.87 1ngsA1 LYS 25 H 0.11 0.55 -0.14 -0.55 8.42 8.38 1ngsA1 LYS 25 HA 0.11 -0.02 0.36 -0.75 4.32 4.02 1ngsA1 LYS 25 HB2 0.36 -0.06 0.11 -0.04 1.87 2.24 1ngsA1 LYS 25 HB3 0.35 0.09 0.09 -0.04 1.79 2.27 1ngsA1 LYS 25 HG2 0.13 0.13 -0.14 -0.04 1.46 1.53 1ngsA1 LYS 25 HG3 0.11 -0.07 0.12 -0.04 1.46 1.58 1ngsA1 LYS 25 HD2 0.19 -0.10 0.02 -0.04 1.69 1.76 1ngsA1 LYS 25 HD3 -0.02 0.01 0.08 -0.04 1.68 1.71 1ngsA1 LYS 25 HE2 0.04 -0.08 0.03 -0.04 2.99 2.94 1ngsA1 LYS 25 HE3 -0.05 -0.08 0.03 -0.04 2.99 2.85 1ngsA1 ALA 26 H 0.17 0.23 -0.47 -0.55 8.40 7.78 1ngsA1 ALA 26 HA 0.07 0.12 0.60 -0.75 4.34 4.38 1ngsA1 ALA 26 HB3 0.14 0.03 0.04 -0.04 1.41 1.58 1ngsA1 ASN 27 H 0.07 0.26 -0.37 -0.55 8.53 7.95 1ngsA1 ASN 27 HA 0.02 -0.05 0.32 -0.75 4.76 4.29 1ngsA1 ASN 27 HB2 0.02 0.06 -0.08 -0.04 2.88 2.84 1ngsA1 ASN 27 HB3 0.01 0.10 0.06 -0.04 2.79 2.91 1ngsA1 ASN 27 HD21 -0.00 -0.11 0.04 -0.04 7.03 6.92 1ngsA1 ASN 27 HD22 0.01 0.08 0.08 -0.04 7.74 7.86 1ngsA1 SER 28 H 0.05 0.43 -0.26 -0.55 8.46 8.13 1ngsA1 SER 28 HA -0.04 0.01 0.56 -0.75 4.49 4.27 1ngsA1 SER 28 HB2 -0.03 0.17 -0.20 -0.04 3.95 3.85 1ngsA1 SER 28 HB3 -0.07 0.02 -0.10 -0.04 3.93 3.73 1ngsA1 GLY 29 H -0.11 0.22 0.08 -0.55 8.43 8.07 1ngsA1 GLY 29 HA2 0.11 0.03 0.26 -0.51 4.01 3.90 1ngsA1 GLY 29 HA3 0.19 0.23 0.87 -0.51 4.01 4.79 1ngsA1 HIS 30 H 0.27 0.24 0.11 -0.55 8.41 8.48 1ngsA1 HIS 30 HA -0.08 0.20 0.88 -0.75 4.63 4.89 1ngsA1 HIS 30 HB2 0.08 0.17 0.23 -0.04 3.26 3.71 1ngsA1 HIS 30 HB3 0.02 -0.07 0.09 -0.04 3.20 3.19 1ngsA1 HIS 30 HD2 -0.91 -0.04 -0.10 -0.04 6.97 5.87 1ngsA1 HIS 30 HE1 0.05 0.05 0.01 -0.04 7.75 7.82 1ngsA1 PRO 31 HA 0.02 0.12 0.54 -0.51 4.44 4.61 1ngsA1 PRO 31 HB2 0.01 -0.04 -0.01 -0.04 2.28 2.20 1ngsA1 PRO 31 HB3 -0.00 0.00 0.02 -0.04 2.02 2.00 1ngsA1 PRO 31 HG2 0.00 0.13 0.13 -0.04 2.03 2.25 1ngsA1 PRO 31 HG3 -0.02 0.27 0.07 -0.04 2.03 2.31 1ngsA1 PRO 31 HD2 -0.08 0.07 -0.02 -0.04 3.68 3.61 1ngsA1 PRO 31 HD3 -0.04 0.22 -0.39 -0.04 3.65 3.40 1ngsA1 GLY 32 H 0.05 0.49 0.12 -0.55 8.43 8.55 1ngsA1 GLY 32 HA2 0.07 -0.07 0.37 -0.51 4.01 3.88 1ngsA1 GLY 32 HA3 0.10 0.08 0.29 -0.51 4.01 3.96 1ngsA1 ALA 33 H 0.15 0.22 -0.02 -0.55 8.40 8.21 1ngsA1 ALA 33 HA 0.07 -0.03 0.50 -0.75 4.34 4.13 1ngsA1 ALA 33 HB3 0.10 0.02 0.03 -0.04 1.41 1.52 1ngsA1 PRO 34 HA 0.01 0.03 0.43 -0.51 4.44 4.41 1ngsA1 PRO 34 HB2 -0.01 0.13 -0.05 -0.04 2.28 2.30 1ngsA1 PRO 34 HB3 -0.03 -0.03 0.04 -0.04 2.02 1.95 1ngsA1 PRO 34 HG2 0.03 0.11 0.02 -0.04 2.03 2.15 1ngsA1 PRO 34 HG3 0.01 0.10 0.11 -0.04 2.03 2.22 1ngsA1 PRO 34 HD2 0.10 -0.11 -0.14 -0.04 3.68 3.48 1ngsA1 PRO 34 HD3 0.04 0.05 0.04 -0.04 3.65 3.74 1ngsA1 LEU 35 H 0.04 0.42 -0.28 -0.55 8.37 8.00 1ngsA1 LEU 35 HA 0.04 0.08 0.45 -0.75 4.35 4.17 1ngsA1 LEU 35 HB2 0.07 -0.00 0.22 -0.04 1.64 1.89 1ngsA1 LEU 35 HB3 0.13 0.09 -0.03 -0.04 1.64 1.80 1ngsA1 LEU 35 HG 0.03 0.18 0.08 -0.04 1.64 1.89 1ngsA1 LEU 35 HD13 0.04 -0.03 -0.14 -0.04 0.93 0.77 1ngsA1 LEU 35 HD23 0.08 0.02 0.02 -0.04 0.89 0.97 1ngsA1 GLY 36 H 0.04 0.26 -0.05 -0.55 8.43 8.13 1ngsA1 GLY 36 HA2 0.00 0.13 0.71 -0.51 4.01 4.34 1ngsA1 GLY 36 HA3 0.01 -0.09 0.28 -0.51 4.01 3.70 1ngsA1 MET 37 H -0.01 0.61 -0.06 -0.55 8.47 8.46 1ngsA1 MET 37 HA -0.12 0.15 0.80 -0.75 4.52 4.60 1ngsA1 MET 37 HB2 0.01 0.10 0.01 -0.04 2.15 2.23 1ngsA1 MET 37 HB3 -0.13 -0.05 0.08 -0.04 2.03 1.89 1ngsA1 MET 37 HG2 -0.16 -0.01 -0.18 -0.04 2.63 2.24 1ngsA1 MET 37 HG3 -0.06 -0.02 -0.04 -0.04 2.56 2.40 1ngsA1 MET 37 HE3 0.13 -0.02 -0.10 -0.04 2.10 2.07 1ngsA1 ALA 38 H -0.04 0.25 -0.37 -0.55 8.40 7.70 1ngsA1 ALA 38 HA -0.03 -0.00 0.33 -0.75 4.34 3.88 1ngsA1 ALA 38 HB3 -0.08 0.07 0.08 -0.04 1.41 1.45 1ngsA1 PRO 39 HA -0.08 0.04 0.41 -0.51 4.44 4.30 1ngsA1 PRO 39 HB2 -0.12 0.11 -0.04 -0.04 2.28 2.19 1ngsA1 PRO 39 HB3 -0.15 -0.07 -0.12 -0.04 2.02 1.65 1ngsA1 PRO 39 HG2 -0.23 0.17 0.01 -0.04 2.03 1.95 1ngsA1 PRO 39 HG3 -0.19 0.01 0.01 -0.04 2.03 1.81 1ngsA1 PRO 39 HD2 -0.12 0.20 -0.17 -0.04 3.68 3.55 1ngsA1 PRO 39 HD3 -0.13 0.15 0.05 -0.04 3.65 3.68 1ngsA1 ALA 40 H -0.05 0.21 -0.35 -0.55 8.40 7.66 1ngsA1 ALA 40 HA 0.03 -0.00 0.28 -0.75 4.34 3.89 1ngsA1 ALA 40 HB3 -0.06 0.04 0.00 -0.04 1.41 1.34 1ngsA1 ALA 41 H 0.14 0.48 -0.19 -0.55 8.40 8.28 1ngsA1 ALA 41 HA 0.26 0.01 0.34 -0.75 4.34 4.19 1ngsA1 ALA 41 HB3 -0.10 0.02 0.03 -0.04 1.41 1.32 1ngsA1 HIS 42 H 0.10 0.55 -0.09 -0.55 8.41 8.42 1ngsA1 HIS 42 HA 0.09 0.02 0.27 -0.75 4.63 4.25 1ngsA1 HIS 42 HB2 0.01 -0.01 0.06 -0.04 3.26 3.28 1ngsA1 HIS 42 HB3 -0.03 0.08 0.16 -0.04 3.20 3.36 1ngsA1 HIS 42 HD2 -0.07 -0.03 -0.11 -0.04 6.97 6.71 1ngsA1 HIS 42 HE1 0.07 -0.02 -0.03 -0.04 7.75 7.73 1ngsA1 VAL 43 H 0.09 0.51 -0.16 -0.55 8.24 8.13 1ngsA1 VAL 43 HA 0.03 -0.00 0.27 -0.75 4.13 3.67 1ngsA1 VAL 43 HB 0.03 0.05 0.05 -0.04 2.12 2.21 1ngsA1 VAL 43 HG13 0.10 -0.02 -0.22 -0.04 0.97 0.79 1ngsA1 VAL 43 HG23 -0.20 0.01 0.02 -0.04 0.95 0.74 1ngsA1 LEU 44 H 0.11 0.64 -0.14 -0.55 8.37 8.43 1ngsA1 LEU 44 HA -0.09 0.03 0.40 -0.75 4.35 3.94 1ngsA1 LEU 44 HB2 0.09 -0.08 0.02 -0.04 1.64 1.63 1ngsA1 LEU 44 HB3 0.20 0.05 0.12 -0.04 1.64 1.97 1ngsA1 LEU 44 HG -0.32 0.05 -0.39 -0.04 1.64 0.94 1ngsA1 LEU 44 HD13 -0.95 -0.00 -0.09 -0.04 0.93 -0.15 1ngsA1 LEU 44 HD23 0.10 -0.03 -0.16 -0.04 0.89 0.76 1ngsA1 TRP 45 H 0.38 0.70 0.03 -0.55 7.97 8.53 1ngsA1 TRP 45 HA -0.18 0.03 0.38 -0.75 4.62 4.09 1ngsA1 TRP 45 HB2 -0.17 0.08 0.03 -0.04 3.23 3.14 1ngsA1 TRP 45 HB3 -0.18 0.00 -0.07 -0.04 3.23 2.94 1ngsA1 TRP 45 HD1 -0.40 0.02 0.04 -0.04 7.22 6.83 1ngsA1 TRP 45 HE1 -1.85 -0.09 -0.13 -0.04 10.20 8.10 1ngsA1 TRP 45 HE3 -0.15 0.03 -0.10 -0.04 7.59 7.32 1ngsA1 TRP 45 HZ2 -0.61 -0.04 -0.10 -0.04 7.44 6.65 1ngsA1 TRP 45 HZ3 -0.02 0.04 -0.20 -0.04 7.13 6.91 1ngsA1 TRP 45 HH2 -0.23 0.07 -0.09 -0.04 7.19 6.90 1ngsA1 SER 46 H 0.08 0.48 -0.31 -0.55 8.46 8.16 1ngsA1 SER 46 HA 0.10 0.01 0.34 -0.75 4.49 4.19 1ngsA1 SER 46 HB2 0.02 0.14 0.02 -0.04 3.95 4.10 1ngsA1 SER 46 HB3 0.04 -0.08 0.02 -0.04 3.93 3.86 1ngsA1 GLN 47 H -0.01 0.31 -0.55 -0.55 8.47 7.68 1ngsA1 GLN 47 HA 0.02 0.09 0.67 -0.75 4.36 4.38 1ngsA1 GLN 47 HB2 0.03 -0.08 -0.03 -0.04 2.15 2.03 1ngsA1 GLN 47 HB3 -0.03 0.17 0.15 -0.04 2.02 2.27 1ngsA1 GLN 47 HG2 0.00 -0.02 0.08 -0.04 2.40 2.42 1ngsA1 GLN 47 HG3 0.00 -0.10 -0.01 -0.04 2.39 2.24 1ngsA1 GLN 47 HE21 0.05 -0.02 -0.10 -0.04 6.97 6.86 1ngsA1 GLN 47 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.56 1ngsA1 MET 48 H -0.06 0.29 -0.23 -0.55 8.47 7.93 1ngsA1 MET 48 HA 0.06 0.03 0.56 -0.75 4.52 4.41 1ngsA1 MET 48 HB2 -0.25 0.11 0.08 -0.04 2.15 2.05 1ngsA1 MET 48 HB3 -0.13 0.01 -0.21 -0.04 2.03 1.66 1ngsA1 MET 48 HG2 0.11 -0.03 -0.13 -0.04 2.63 2.53 1ngsA1 MET 48 HG3 -0.36 0.15 -0.18 -0.04 2.56 2.14 1ngsA1 MET 48 HE3 -0.25 -0.02 -0.33 -0.04 2.10 1.46 1ngsA1 ARG 49 H 0.07 0.11 0.17 -0.55 8.46 8.26 1ngsA1 ARG 49 HA 0.12 0.13 0.65 -0.75 4.34 4.48 1ngsA1 ARG 49 HB2 0.11 0.04 0.10 -0.04 1.90 2.11 1ngsA1 ARG 49 HB3 0.04 -0.05 0.28 -0.04 1.80 2.03 1ngsA1 ARG 49 HG2 0.23 0.03 -0.05 -0.04 1.67 1.83 1ngsA1 ARG 49 HG3 0.29 -0.01 -0.01 -0.04 1.67 1.91 1ngsA1 ARG 49 HD2 0.18 -0.02 -0.01 -0.04 3.22 3.32 1ngsA1 ARG 49 HD3 0.12 0.01 0.02 -0.04 3.22 3.33 1ngsA1 MET 50 H 0.12 0.39 0.23 -0.55 8.47 8.67 1ngsA1 MET 50 HA 0.25 0.08 0.61 -0.75 4.52 4.71 1ngsA1 MET 50 HB2 0.08 -0.02 -0.19 -0.04 2.15 1.99 1ngsA1 MET 50 HB3 -0.01 0.18 -0.09 -0.04 2.03 2.07 1ngsA1 MET 50 HG2 -0.10 -0.04 -0.50 -0.04 2.63 1.94 1ngsA1 MET 50 HG3 0.01 0.05 -0.08 -0.04 2.56 2.51 1ngsA1 MET 50 HE3 -0.31 0.02 -0.05 -0.04 2.10 1.72 1ngsA1 ASN 51 H 0.21 0.28 0.01 -0.55 8.53 8.49 1ngsA1 ASN 51 HA -0.05 0.23 0.84 -0.75 4.76 5.02 1ngsA1 ASN 51 HB2 -0.19 0.10 -0.13 -0.04 2.88 2.61 1ngsA1 ASN 51 HB3 -0.01 0.14 0.19 -0.04 2.79 3.07 1ngsA1 ASN 51 HD21 -0.16 0.01 -0.06 -0.04 7.03 6.78 1ngsA1 ASN 51 HD22 -0.30 0.04 0.01 -0.04 7.74 7.45 1ngsA1 PRO 52 HA -1.25 0.07 0.38 -0.51 4.44 3.13 1ngsA1 PRO 52 HB2 -0.28 0.03 -0.06 -0.04 2.28 1.93 1ngsA1 PRO 52 HB3 -0.73 -0.03 -0.34 -0.04 2.02 0.89 1ngsA1 PRO 52 HG2 -0.09 0.20 0.04 -0.04 2.03 2.14 1ngsA1 PRO 52 HG3 -0.18 -0.01 -0.13 -0.04 2.03 1.67 1ngsA1 PRO 52 HD2 -0.10 0.06 0.20 -0.04 3.68 3.80 1ngsA1 PRO 52 HD3 -0.05 0.34 -0.26 -0.04 3.65 3.64 1ngsA1 THR 53 H -0.16 0.02 -0.48 -0.55 8.28 7.11 1ngsA1 THR 53 HA -0.10 0.21 0.71 -0.75 4.39 4.45 1ngsA1 THR 53 HB -0.06 -0.01 0.11 -0.04 4.32 4.32 1ngsA1 THR 53 HG23 -0.08 0.00 -0.02 -0.04 1.22 1.08 1ngsA1 ASN 54 H -0.08 0.47 -0.42 -0.55 8.53 7.96 1ngsA1 ASN 54 HA -0.00 0.18 0.54 -0.75 4.76 4.72 1ngsA1 ASN 54 HB2 -0.06 0.06 -0.03 -0.04 2.88 2.81 1ngsA1 ASN 54 HB3 -0.05 -0.05 0.20 -0.04 2.79 2.85 1ngsA1 ASN 54 HD21 0.01 0.06 -0.02 -0.04 7.03 7.04 1ngsA1 ASN 54 HD22 0.00 0.13 0.13 -0.04 7.74 7.96 1ngsA1 PRO 55 HA 0.17 0.12 0.52 -0.51 4.44 4.74 1ngsA1 PRO 55 HB2 0.13 0.06 0.02 -0.04 2.28 2.44 1ngsA1 PRO 55 HB3 0.37 -0.02 0.09 -0.04 2.02 2.42 1ngsA1 PRO 55 HG2 0.15 0.01 0.03 -0.04 2.03 2.18 1ngsA1 PRO 55 HG3 0.24 0.13 -0.01 -0.04 2.03 2.35 1ngsA1 PRO 55 HD2 0.05 0.11 0.06 -0.04 3.68 3.86 1ngsA1 PRO 55 HD3 0.03 0.16 -0.24 -0.04 3.65 3.56 1ngsA1 ASP 56 H 0.05 -0.08 -0.64 -0.55 8.40 7.18 1ngsA1 ASP 56 HA -0.02 0.30 0.76 -0.75 4.63 4.91 1ngsA1 ASP 56 HB2 0.01 -0.10 -0.03 -0.04 2.71 2.55 1ngsA1 ASP 56 HB3 -0.01 0.03 0.01 -0.04 2.70 2.68 1ngsA1 TRP 57 H 0.14 0.23 -0.12 -0.55 7.97 7.68 1ngsA1 TRP 57 HA -0.32 -0.03 0.47 -0.75 4.62 3.99 1ngsA1 TRP 57 HB2 -0.18 0.03 0.18 -0.04 3.23 3.22 1ngsA1 TRP 57 HB3 -0.21 0.03 0.11 -0.04 3.23 3.12 1ngsA1 TRP 57 HD1 -0.87 0.01 0.09 -0.04 7.22 6.42 1ngsA1 TRP 57 HE1 -1.58 0.04 -0.00 -0.04 10.20 8.61 1ngsA1 TRP 57 HE3 -0.13 -0.07 -0.09 -0.04 7.59 7.26 1ngsA1 TRP 57 HZ2 0.07 0.02 -0.12 -0.04 7.44 7.37 1ngsA1 TRP 57 HZ3 -0.05 -0.05 -0.30 -0.04 7.13 6.68 1ngsA1 TRP 57 HH2 0.01 -0.02 -0.20 -0.04 7.19 6.94 1ngsA1 ILE 58 H -0.39 0.06 0.25 -0.55 8.25 7.62 1ngsA1 ILE 58 HA -0.47 0.28 0.45 -0.75 4.18 3.69 1ngsA1 ILE 58 HB -0.32 0.00 0.19 -0.04 1.89 1.72 1ngsA1 ILE 58 HG12 -0.20 -0.05 0.01 -0.04 1.49 1.21 1ngsA1 ILE 58 HG13 -0.45 -0.01 0.15 -0.04 1.21 0.86 1ngsA1 ILE 58 HG23 -0.57 -0.02 0.00 -0.04 0.93 0.31 1ngsA1 ILE 58 HD13 -0.53 0.08 0.13 -0.04 0.88 0.51 1ngsA1 ASN 59 H -1.85 -0.02 -0.24 -0.55 8.53 5.89 1ngsA1 ASN 59 HA -0.63 0.23 0.84 -0.75 4.76 4.45 1ngsA1 ASN 59 HB2 -0.91 0.09 0.09 -0.04 2.88 2.11 1ngsA1 ASN 59 HB3 -1.46 -0.06 0.06 -0.04 2.79 1.30 1ngsA1 ASN 59 HD21 -0.01 -0.07 -0.11 -0.04 7.03 6.80 1ngsA1 ASN 59 HD22 -0.03 -0.01 -0.02 -0.04 7.74 7.65 1ngsA1 ARG 60 H -0.84 0.39 -0.58 -0.55 8.46 6.89 1ngsA1 ARG 60 HA -0.65 0.02 0.49 -0.75 4.34 3.44 1ngsA1 ARG 60 HB2 -0.03 -0.15 0.14 -0.04 1.90 1.82 1ngsA1 ARG 60 HB3 -0.22 0.11 0.05 -0.04 1.80 1.70 1ngsA1 ARG 60 HG2 -0.25 -0.05 -0.25 -0.04 1.67 1.08 1ngsA1 ARG 60 HG3 -0.11 0.23 -0.29 -0.04 1.67 1.46 1ngsA1 ARG 60 HD2 -0.08 -0.09 -0.05 -0.04 3.22 2.95 1ngsA1 ARG 60 HD3 -0.02 -0.10 -0.07 -0.04 3.22 2.99 1ngsA1 ASP 61 H -0.14 0.70 0.39 -0.55 8.40 8.81 1ngsA1 ASP 61 HA -0.10 0.02 0.69 -0.75 4.63 4.49 1ngsA1 ASP 61 HB2 0.01 0.02 0.16 -0.04 2.71 2.86 1ngsA1 ASP 61 HB3 0.14 0.00 -0.01 -0.04 2.70 2.79 1ngsA1 ARG 62 H -0.08 0.63 0.36 -0.55 8.46 8.82 1ngsA1 ARG 62 HA -0.04 0.19 0.92 -0.75 4.34 4.66 1ngsA1 ARG 62 HB2 -0.04 -0.03 0.11 -0.04 1.90 1.90 1ngsA1 ARG 62 HB3 -0.02 -0.07 -0.02 -0.04 1.80 1.65 1ngsA1 ARG 62 HG2 -0.10 0.02 -0.10 -0.04 1.67 1.44 1ngsA1 ARG 62 HG3 -0.14 0.20 -0.27 -0.04 1.67 1.42 1ngsA1 ARG 62 HD2 0.02 -0.04 -0.04 -0.04 3.22 3.11 1ngsA1 ARG 62 HD3 -0.03 -0.08 -0.05 -0.04 3.22 3.01 1ngsA1 PHE 63 H 0.07 0.28 0.12 -0.55 8.34 8.25 1ngsA1 PHE 63 HA 0.01 0.28 0.97 -0.75 4.62 5.13 1ngsA1 PHE 63 HB2 -0.23 0.03 -0.20 -0.04 3.15 2.71 1ngsA1 PHE 63 HB3 -0.28 0.06 0.00 -0.04 3.06 2.80 1ngsA1 PHE 63 HD2 -0.04 0.06 -0.20 -0.04 7.28 7.05 1ngsA1 PHE 63 HE2 -0.75 -0.06 -0.22 -0.04 7.38 6.31 1ngsA1 PHE 63 HZ -0.60 -0.12 -0.19 -0.04 7.32 6.37 1ngsA1 VAL 64 H -0.44 0.76 0.31 -0.55 8.24 8.32 1ngsA1 VAL 64 HA -0.25 0.21 0.96 -0.75 4.13 4.29 1ngsA1 VAL 64 HB -0.15 0.02 0.06 -0.04 2.12 2.01 1ngsA1 VAL 64 HG13 -0.09 -0.01 -0.29 -0.04 0.97 0.54 1ngsA1 VAL 64 HG23 -0.07 0.03 -0.24 -0.04 0.95 0.64 1ngsA1 LEU 65 H -0.19 0.31 -0.01 -0.55 8.37 7.92 1ngsA1 LEU 65 HA -0.19 0.08 0.81 -0.75 4.35 4.30 1ngsA1 LEU 65 HB2 0.05 0.11 -0.06 -0.04 1.64 1.70 1ngsA1 LEU 65 HB3 -0.01 0.06 0.08 -0.04 1.64 1.73 1ngsA1 LEU 65 HG 0.01 -0.14 -0.49 -0.04 1.64 0.98 1ngsA1 LEU 65 HD13 0.26 -0.00 -0.12 -0.04 0.93 1.02 1ngsA1 LEU 65 HD23 0.01 0.00 -0.25 -0.04 0.89 0.61 1ngsA1 SER 66 H -0.04 0.43 -0.02 -0.55 8.46 8.28 1ngsA1 SER 66 HA -0.02 0.04 0.43 -0.75 4.49 4.18 1ngsA1 SER 66 HB2 -0.00 0.18 -0.07 -0.04 3.95 4.01 1ngsA1 SER 66 HB3 0.02 -0.01 0.15 -0.04 3.93 4.04 1ngsA1 ASN 67 H 0.02 0.00 -0.17 -0.55 8.53 7.83 1ngsA1 ASN 67 HA -0.03 0.03 0.56 -0.75 4.76 4.57 1ngsA1 ASN 67 HB2 -0.35 0.01 0.09 -0.04 2.88 2.60 1ngsA1 ASN 67 HB3 -0.00 -0.21 0.07 -0.04 2.79 2.60 1ngsA1 ASN 67 HD21 0.20 0.09 -0.20 -0.04 7.03 7.07 1ngsA1 ASN 67 HD22 0.03 0.00 -0.18 -0.04 7.74 7.55 1ngsA1 GLY 68 H -0.00 0.48 -0.10 -0.55 8.43 8.26 1ngsA1 GLY 68 HA2 0.01 0.15 0.12 -0.51 4.01 3.78 1ngsA1 GLY 68 HA3 0.09 0.09 0.11 -0.51 4.01 3.80 1ngsA1 HIS 69 H -0.01 0.00 -0.30 -0.55 8.41 7.56 1ngsA1 HIS 69 HA -0.15 0.23 0.47 -0.75 4.63 4.43 1ngsA1 HIS 69 HB2 -1.31 0.06 0.13 -0.04 3.26 2.10 1ngsA1 HIS 69 HB3 -0.13 0.03 0.12 -0.04 3.20 3.18 1ngsA1 HIS 69 HD2 -0.03 0.06 -0.14 -0.04 6.97 6.81 1ngsA1 HIS 69 HE1 0.07 -0.16 0.02 -0.04 7.75 7.64 1ngsA1 ALA 70 H -0.33 0.45 -0.34 -0.55 8.40 7.64 1ngsA1 ALA 70 HA -0.00 0.17 0.53 -0.75 4.34 4.28 1ngsA1 ALA 70 HB3 -0.07 -0.02 0.04 -0.04 1.41 1.32 1ngsA1 VAL 71 H -0.08 0.49 -0.51 -0.55 8.24 7.59 1ngsA1 VAL 71 HA -0.20 -0.04 0.23 -0.75 4.13 3.37 1ngsA1 VAL 71 HB -0.61 0.01 -0.29 -0.04 2.12 1.20 1ngsA1 VAL 71 HG13 -0.34 0.01 -0.01 -0.04 0.97 0.59 1ngsA1 VAL 71 HG23 0.02 0.05 -0.07 -0.04 0.95 0.91 1ngsA1 ALA 72 H -0.16 0.20 -0.26 -0.55 8.40 7.64 1ngsA1 ALA 72 HA -0.33 0.08 0.40 -0.75 4.34 3.75 1ngsA1 ALA 72 HB3 -0.25 0.03 0.07 -0.04 1.41 1.22 1ngsA1 LEU 73 H -0.10 0.54 -0.22 -0.55 8.37 8.05 1ngsA1 LEU 73 HA -0.10 0.07 0.47 -0.75 4.35 4.03 1ngsA1 LEU 73 HB2 -0.02 -0.10 0.10 -0.04 1.64 1.59 1ngsA1 LEU 73 HB3 -0.00 0.12 0.09 -0.04 1.64 1.81 1ngsA1 LEU 73 HG -0.09 0.03 -0.31 -0.04 1.64 1.22 1ngsA1 LEU 73 HD13 -0.06 0.02 -0.06 -0.04 0.93 0.79 1ngsA1 LEU 73 HD23 0.25 -0.02 -0.14 -0.04 0.89 0.94 1ngsA1 LEU 74 H -0.11 0.17 -0.10 -0.55 8.37 7.78 1ngsA1 LEU 74 HA -0.13 0.03 0.31 -0.75 4.35 3.81 1ngsA1 LEU 74 HB2 0.08 -0.09 0.01 -0.04 1.64 1.60 1ngsA1 LEU 74 HB3 -0.17 0.07 0.12 -0.04 1.64 1.62 1ngsA1 LEU 74 HG 0.11 0.06 -0.34 -0.04 1.64 1.43 1ngsA1 LEU 74 HD13 0.30 0.02 -0.05 -0.04 0.93 1.16 1ngsA1 LEU 74 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.88 1ngsA1 TYR 75 H -0.15 0.66 -0.11 -0.55 8.29 8.13 1ngsA1 TYR 75 HA -0.02 0.08 0.31 -0.75 4.56 4.18 1ngsA1 TYR 75 HB2 -0.12 0.02 0.02 -0.04 3.06 2.94 1ngsA1 TYR 75 HB3 -0.03 -0.03 -0.10 -0.04 2.98 2.78 1ngsA1 TYR 75 HD2 -0.05 -0.02 -0.16 -0.04 7.15 6.87 1ngsA1 TYR 75 HE2 0.23 0.09 -0.15 -0.04 6.85 6.98 1ngsA1 SER 76 H -0.03 0.42 -0.32 -0.55 8.46 7.98 1ngsA1 SER 76 HA 0.05 -0.01 0.36 -0.75 4.49 4.14 1ngsA1 SER 76 HB2 -0.11 0.11 0.22 -0.04 3.95 4.13 1ngsA1 SER 76 HB3 -0.06 -0.09 0.04 -0.04 3.93 3.78 1ngsA1 MET 77 H -0.30 0.54 -0.15 -0.55 8.47 8.01 1ngsA1 MET 77 HA -0.46 -0.06 0.23 -0.75 4.52 3.48 1ngsA1 MET 77 HB2 -1.11 0.17 0.08 -0.04 2.15 1.25 1ngsA1 MET 77 HB3 -2.23 0.00 -0.08 -0.04 2.03 -0.32 1ngsA1 MET 77 HG2 -0.68 0.17 -0.01 -0.04 2.63 2.08 1ngsA1 MET 77 HG3 -1.81 -0.04 -0.08 -0.04 2.56 0.58 1ngsA1 MET 77 HE3 -0.65 0.02 -0.16 -0.04 2.10 1.28 1ngsA1 LEU 78 H -0.13 0.49 -0.26 -0.55 8.37 7.93 1ngsA1 LEU 78 HA 0.18 0.02 0.29 -0.75 4.35 4.09 1ngsA1 LEU 78 HB2 0.11 0.10 0.05 -0.04 1.64 1.85 1ngsA1 LEU 78 HB3 0.12 -0.03 -0.18 -0.04 1.64 1.51 1ngsA1 LEU 78 HG 0.06 0.11 -0.04 -0.04 1.64 1.73 1ngsA1 LEU 78 HD13 0.16 -0.01 -0.18 -0.04 0.93 0.86 1ngsA1 LEU 78 HD23 -0.35 0.00 -0.03 -0.04 0.89 0.48 1ngsA1 HIS 79 H 0.15 0.47 -0.25 -0.55 8.41 8.23 1ngsA1 HIS 79 HA 0.11 0.19 0.62 -0.75 4.63 4.81 1ngsA1 HIS 79 HB2 0.07 -0.02 -0.03 -0.04 3.26 3.24 1ngsA1 HIS 79 HB3 0.07 0.06 0.13 -0.04 3.20 3.43 1ngsA1 HIS 79 HD2 0.16 -0.03 -0.12 -0.04 6.97 6.95 1ngsA1 HIS 79 HE1 0.09 -0.09 0.06 -0.04 7.75 7.76 1ngsA1 LEU 80 H 0.04 0.60 0.01 -0.55 8.37 8.47 1ngsA1 LEU 80 HA 0.05 -0.03 0.30 -0.75 4.35 3.91 1ngsA1 LEU 80 HB2 -0.14 0.06 0.05 -0.04 1.64 1.57 1ngsA1 LEU 80 HB3 0.17 -0.08 -0.03 -0.04 1.64 1.66 1ngsA1 LEU 80 HG 0.10 0.20 0.04 -0.04 1.64 1.93 1ngsA1 LEU 80 HD13 0.04 -0.03 -0.15 -0.04 0.93 0.75 1ngsA1 LEU 80 HD23 0.04 -0.03 -0.07 -0.04 0.89 0.79 1ngsA1 THR 81 H -0.05 0.65 -0.18 -0.55 8.28 8.16 1ngsA1 THR 81 HA 0.00 0.02 0.53 -0.75 4.39 4.19 1ngsA1 THR 81 HB 0.12 -0.03 0.10 -0.04 4.32 4.47 1ngsA1 THR 81 HG23 -0.36 -0.01 -0.04 -0.04 1.22 0.77 1ngsA1 GLY 82 H 0.04 0.39 -0.52 -0.55 8.43 7.79 1ngsA1 GLY 82 HA2 -0.02 0.00 0.29 -0.51 4.01 3.77 1ngsA1 GLY 82 HA3 -0.03 0.04 0.71 -0.51 4.01 4.22 1ngsA1 TYR 83 H 0.28 0.53 0.12 -0.55 8.29 8.68 1ngsA1 TYR 83 HA 0.05 0.23 0.57 -0.75 4.56 4.65 1ngsA1 TYR 83 HB2 0.10 0.10 0.03 -0.04 3.06 3.26 1ngsA1 TYR 83 HB3 0.08 -0.05 0.01 -0.04 2.98 2.98 1ngsA1 TYR 83 HD2 0.12 -0.00 -0.07 -0.04 7.15 7.16 1ngsA1 TYR 83 HE2 0.12 -0.02 -0.09 -0.04 6.85 6.82 1ngsA1 ASP 84 H 0.22 0.20 0.07 -0.55 8.40 8.34 1ngsA1 ASP 84 HA 0.08 0.06 0.45 -0.75 4.63 4.46 1ngsA1 ASP 84 HB2 0.07 0.05 0.15 -0.04 2.71 2.94 1ngsA1 ASP 84 HB3 0.08 0.04 0.26 -0.04 2.70 3.05 1ngsA1 LEU 85 H 0.15 0.61 -0.02 -0.55 8.37 8.57 1ngsA1 LEU 85 HA 0.03 0.04 0.62 -0.75 4.35 4.29 1ngsA1 LEU 85 HB2 0.10 0.08 -0.46 -0.04 1.64 1.31 1ngsA1 LEU 85 HB3 0.16 -0.02 -0.16 -0.04 1.64 1.57 1ngsA1 LEU 85 HG -0.03 -0.06 -0.17 -0.04 1.64 1.34 1ngsA1 LEU 85 HD13 -0.13 -0.00 -0.03 -0.04 0.93 0.73 1ngsA1 LEU 85 HD23 -0.01 0.03 -0.09 -0.04 0.89 0.78 1ngsA1 SER 86 H 0.00 0.10 0.08 -0.55 8.46 8.10 1ngsA1 SER 86 HA 0.06 0.35 0.98 -0.75 4.49 5.12 1ngsA1 SER 86 HB2 -0.02 -0.14 0.15 -0.04 3.95 3.90 1ngsA1 SER 86 HB3 0.03 0.16 0.06 -0.04 3.93 4.14 1ngsA1 ILE 87 H -0.18 0.23 0.17 -0.55 8.25 7.92 1ngsA1 ILE 87 HA -0.24 0.11 0.31 -0.75 4.18 3.61 1ngsA1 ILE 87 HB -0.08 -0.02 0.06 -0.04 1.89 1.81 1ngsA1 ILE 87 HG12 -0.11 -0.04 0.13 -0.04 1.49 1.43 1ngsA1 ILE 87 HG13 0.09 0.06 0.07 -0.04 1.21 1.39 1ngsA1 ILE 87 HG23 -0.08 0.03 0.01 -0.04 0.93 0.85 1ngsA1 ILE 87 HD13 -0.03 0.02 -0.03 -0.04 0.88 0.79 1ngsA1 GLU 88 H -0.09 0.04 -0.24 -0.55 8.60 7.77 1ngsA1 GLU 88 HA -0.15 0.13 0.35 -0.75 4.29 3.86 1ngsA1 GLU 88 HB2 -0.06 -0.04 0.07 -0.04 2.09 2.02 1ngsA1 GLU 88 HB3 -0.06 0.04 -0.06 -0.04 1.99 1.88 1ngsA1 GLU 88 HG2 -0.05 0.03 -0.04 -0.04 2.34 2.25 1ngsA1 GLU 88 HG3 -0.08 0.05 0.01 -0.04 2.34 2.28 1ngsA1 ASP 89 H -0.08 0.03 -0.34 -0.55 8.40 7.47 1ngsA1 ASP 89 HA -0.05 0.05 0.29 -0.75 4.63 4.16 1ngsA1 ASP 89 HB2 -0.07 0.15 0.11 -0.04 2.71 2.86 1ngsA1 ASP 89 HB3 -0.10 0.03 -0.07 -0.04 2.70 2.52 1ngsA1 LEU 90 H -0.09 0.37 -0.25 -0.55 8.37 7.85 1ngsA1 LEU 90 HA 0.02 0.04 0.30 -0.75 4.35 3.95 1ngsA1 LEU 90 HB2 0.04 0.08 0.06 -0.04 1.64 1.78 1ngsA1 LEU 90 HB3 0.17 -0.04 0.01 -0.04 1.64 1.74 1ngsA1 LEU 90 HG -0.09 0.11 -0.17 -0.04 1.64 1.45 1ngsA1 LEU 90 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.81 1ngsA1 LEU 90 HD23 -0.00 0.01 -0.20 -0.04 0.89 0.65 1ngsA1 LYS 91 H -0.18 0.40 -0.39 -0.55 8.42 7.69 1ngsA1 LYS 91 HA -0.15 0.02 0.38 -0.75 4.32 3.82 1ngsA1 LYS 91 HB2 -0.23 0.13 0.11 -0.04 1.87 1.83 1ngsA1 LYS 91 HB3 -0.23 -0.05 0.11 -0.04 1.79 1.58 1ngsA1 LYS 91 HG2 -1.43 -0.05 -0.01 -0.04 1.46 -0.07 1ngsA1 LYS 91 HG3 -0.91 0.16 0.02 -0.04 1.46 0.68 1ngsA1 LYS 91 HD2 -0.30 -0.08 -0.10 -0.04 1.69 1.17 1ngsA1 LYS 91 HD3 -0.29 -0.01 -0.01 -0.04 1.68 1.33 1ngsA1 LYS 91 HE2 -0.49 -0.01 -0.06 -0.04 2.99 2.39 1ngsA1 LYS 91 HE3 -0.56 -0.01 -0.07 -0.04 2.99 2.31 1ngsA1 GLN 92 H 0.01 0.40 -0.68 -0.55 8.47 7.65 1ngsA1 GLN 92 HA 0.03 0.19 0.78 -0.75 4.36 4.61 1ngsA1 GLN 92 HB2 -0.01 0.01 0.07 -0.04 2.15 2.18 1ngsA1 GLN 92 HB3 0.00 -0.08 0.14 -0.04 2.02 2.04 1ngsA1 GLN 92 HG2 -0.02 -0.02 -0.04 -0.04 2.40 2.28 1ngsA1 GLN 92 HG3 -0.04 0.03 -0.45 -0.04 2.39 1.89 1ngsA1 GLN 92 HE21 -0.02 -0.04 -0.09 -0.04 6.97 6.78 1ngsA1 GLN 92 HE22 -0.01 0.01 -0.08 -0.04 7.69 7.57 1ngsA1 PHE 93 H 0.24 0.31 -0.14 -0.55 8.34 8.19 1ngsA1 PHE 93 HA 0.05 0.16 0.50 -0.75 4.62 4.58 1ngsA1 PHE 93 HB2 0.12 0.05 0.19 -0.04 3.15 3.46 1ngsA1 PHE 93 HB3 0.10 0.06 0.14 -0.04 3.06 3.32 1ngsA1 PHE 93 HD2 0.18 0.13 -0.06 -0.04 7.28 7.48 1ngsA1 PHE 93 HE2 0.09 0.04 -0.08 -0.04 7.38 7.39 1ngsA1 PHE 93 HZ 0.01 -0.07 -0.00 -0.04 7.32 7.22 1ngsA1 ARG 94 H -0.23 0.69 0.30 -0.55 8.46 8.68 1ngsA1 ARG 94 HA -0.23 -0.17 0.33 -0.75 4.34 3.52 1ngsA1 ARG 94 HB2 -0.51 0.15 -0.46 -0.04 1.90 1.04 1ngsA1 ARG 94 HB3 -0.24 -0.02 0.12 -0.04 1.80 1.62 1ngsA1 ARG 94 HG2 -0.33 -0.10 0.06 -0.04 1.67 1.26 1ngsA1 ARG 94 HG3 -0.91 0.01 -0.10 -0.04 1.67 0.63 1ngsA1 ARG 94 HD2 -1.06 -0.01 -0.08 -0.04 3.22 2.02 1ngsA1 ARG 94 HD3 -0.58 0.19 -0.19 -0.04 3.22 2.59 1ngsA1 GLN 95 H -0.03 0.47 -0.56 -0.55 8.47 7.80 1ngsA1 GLN 95 HA -0.03 0.08 0.71 -0.75 4.36 4.37 1ngsA1 GLN 95 HB2 -0.00 0.13 0.03 -0.04 2.15 2.27 1ngsA1 GLN 95 HB3 -0.01 -0.04 -0.06 -0.04 2.02 1.88 1ngsA1 GLN 95 HG2 0.01 0.19 -0.27 -0.04 2.40 2.29 1ngsA1 GLN 95 HG3 0.01 -0.04 -0.01 -0.04 2.39 2.30 1ngsA1 GLN 95 HE21 -0.02 -0.02 -0.06 -0.04 6.97 6.83 1ngsA1 GLN 95 HE22 -0.01 0.25 -0.12 -0.04 7.69 7.77 1ngsA1 LEU 96 H -0.01 0.13 0.14 -0.55 8.37 8.08 1ngsA1 LEU 96 HA -0.00 -0.01 0.35 -0.75 4.35 3.93 1ngsA1 LEU 96 HB2 -0.01 0.01 0.16 -0.04 1.64 1.76 1ngsA1 LEU 96 HB3 -0.00 -0.01 0.18 -0.04 1.64 1.77 1ngsA1 LEU 96 HG 0.00 0.05 -0.15 -0.04 1.64 1.50 1ngsA1 LEU 96 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1ngsA1 LEU 96 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1ngsA1 GLY 97 H 0.00 0.12 0.21 -0.55 8.43 8.22 1ngsA1 GLY 97 HA2 0.00 -0.00 0.33 -0.51 4.01 3.84 1ngsA1 GLY 97 HA3 -0.00 0.10 0.59 -0.51 4.01 4.19 1ngsA1 SER 98 H 0.00 0.54 -0.09 -0.55 8.46 8.36 1ngsA1 SER 98 HA -0.01 0.06 0.39 -0.75 4.49 4.18 1ngsA1 SER 98 HB2 0.00 -0.11 0.09 -0.04 3.95 3.89 1ngsA1 SER 98 HB3 0.00 0.10 0.09 -0.04 3.93 4.08 1ngsA1 ARG 99 H -0.03 0.13 0.13 -0.55 8.46 8.14 1ngsA1 ARG 99 HA -0.01 0.21 0.68 -0.75 4.34 4.46 1ngsA1 ARG 99 HB2 -0.05 -0.09 0.11 -0.04 1.90 1.82 1ngsA1 ARG 99 HB3 -0.06 0.05 0.17 -0.04 1.80 1.91 1ngsA1 ARG 99 HG2 -0.01 0.07 0.05 -0.04 1.67 1.74 1ngsA1 ARG 99 HG3 -0.02 0.01 -0.04 -0.04 1.67 1.58 1ngsA1 ARG 99 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.18 1ngsA1 ARG 99 HD3 -0.02 -0.10 0.04 -0.04 3.22 3.10 1ngsA1 THR 100 H -0.01 0.02 -0.45 -0.55 8.28 7.29 1ngsA1 THR 100 HA -0.27 0.23 0.76 -0.75 4.39 4.36 1ngsA1 THR 100 HB 0.27 -0.08 0.08 -0.04 4.32 4.55 1ngsA1 THR 100 HG23 -0.51 -0.02 -0.37 -0.04 1.22 0.28 1ngsA1 PRO 101 HA 0.03 0.04 0.50 -0.51 4.44 4.49 1ngsA1 PRO 101 HB2 0.12 -0.04 -0.00 -0.04 2.28 2.32 1ngsA1 PRO 101 HB3 0.08 0.07 0.02 -0.04 2.02 2.15 1ngsA1 PRO 101 HG2 0.26 0.07 -0.08 -0.04 2.03 2.24 1ngsA1 PRO 101 HG3 0.14 0.08 -0.03 -0.04 2.03 2.18 1ngsA1 PRO 101 HD2 0.17 0.28 -0.07 -0.04 3.68 4.02 1ngsA1 PRO 101 HD3 0.08 0.17 -0.49 -0.04 3.65 3.37 1ngsA1 GLY 102 H -0.04 0.15 0.12 -0.55 8.43 8.11 1ngsA1 GLY 102 HA2 -0.32 0.06 0.31 -0.51 4.01 3.54 1ngsA1 GLY 102 HA3 -0.14 0.00 0.30 -0.51 4.01 3.65 1ngsA1 HIS 103 H 0.14 0.17 -0.41 -0.55 8.41 7.77 1ngsA1 HIS 103 HA 0.07 0.12 0.53 -0.75 4.63 4.59 1ngsA1 HIS 103 HB2 0.07 -0.07 -0.01 -0.04 3.26 3.21 1ngsA1 HIS 103 HB3 0.05 0.39 0.12 -0.04 3.20 3.72 1ngsA1 HIS 103 HD2 0.02 -0.17 -0.41 -0.04 6.97 6.37 1ngsA1 HIS 103 HE1 0.09 -0.03 -0.04 -0.04 7.75 7.72 1ngsA1 PRO 104 HA 0.19 0.08 0.36 -0.51 4.44 4.56 1ngsA1 PRO 104 HB2 0.10 0.12 -0.00 -0.04 2.28 2.46 1ngsA1 PRO 104 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 1ngsA1 PRO 104 HG2 0.08 -0.12 0.15 -0.04 2.03 2.10 1ngsA1 PRO 104 HG3 0.03 -0.02 0.08 -0.04 2.03 2.08 1ngsA1 PRO 104 HD2 0.19 0.12 0.09 -0.04 3.68 4.04 1ngsA1 PRO 104 HD3 0.03 0.20 0.22 -0.04 3.65 4.06 1ngsA1 GLU 105 H 0.20 0.23 0.17 -0.55 8.60 8.65 1ngsA1 GLU 105 HA 0.16 0.06 0.96 -0.75 4.29 4.71 1ngsA1 GLU 105 HB2 0.14 0.02 0.15 -0.04 2.09 2.36 1ngsA1 GLU 105 HB3 0.12 -0.02 -0.05 -0.04 1.99 2.00 1ngsA1 GLU 105 HG2 0.11 0.02 0.00 -0.04 2.34 2.44 1ngsA1 GLU 105 HG3 0.13 0.07 -0.12 -0.04 2.34 2.37 1ngsA1 PHE 106 H 0.27 0.06 -0.09 -0.55 8.34 8.03 1ngsA1 PHE 106 HA 0.07 0.10 -0.06 -0.75 4.62 3.98 1ngsA1 PHE 106 HB2 0.05 -0.23 0.02 -0.04 3.15 2.95 1ngsA1 PHE 106 HB3 -0.00 -0.03 0.04 -0.04 3.06 3.02 1ngsA1 PHE 106 HD2 -0.01 0.12 -0.14 -0.04 7.28 7.21 1ngsA1 PHE 106 HE2 0.06 0.14 -0.05 -0.04 7.38 7.48 1ngsA1 PHE 106 HZ 0.13 0.06 -0.05 -0.04 7.32 7.42 1ngsA1 GLU 107 H 0.12 -0.07 -0.40 -0.55 8.60 7.70 1ngsA1 GLU 107 HA -0.26 0.10 0.41 -0.75 4.29 3.79 1ngsA1 GLU 107 HB2 0.01 0.04 0.06 -0.04 2.09 2.16 1ngsA1 GLU 107 HB3 0.04 -0.08 -0.04 -0.04 1.99 1.87 1ngsA1 GLU 107 HG2 -0.03 0.01 -0.23 -0.04 2.34 2.05 1ngsA1 GLU 107 HG3 -0.05 0.02 0.04 -0.04 2.34 2.31 1ngsA1 LEU 108 H 0.05 0.44 -0.17 -0.55 8.37 8.14 1ngsA1 LEU 108 HA 0.00 0.11 0.71 -0.75 4.35 4.42 1ngsA1 LEU 108 HB2 0.06 -0.06 0.10 -0.04 1.64 1.70 1ngsA1 LEU 108 HB3 0.11 -0.06 0.05 -0.04 1.64 1.70 1ngsA1 LEU 108 HG 0.05 0.18 -0.09 -0.04 1.64 1.74 1ngsA1 LEU 108 HD13 -0.00 -0.00 0.11 -0.04 0.93 0.99 1ngsA1 LEU 108 HD23 0.08 -0.03 -0.03 -0.04 0.89 0.87 1ngsA1 PRO 109 HA 0.04 0.14 0.51 -0.51 4.44 4.62 1ngsA1 PRO 109 HB2 0.15 -0.09 0.15 -0.04 2.28 2.45 1ngsA1 PRO 109 HB3 0.11 0.03 0.11 -0.04 2.02 2.23 1ngsA1 PRO 109 HG2 0.05 -0.03 0.13 -0.04 2.03 2.14 1ngsA1 PRO 109 HG3 0.02 0.12 0.08 -0.04 2.03 2.21 1ngsA1 PRO 109 HD2 0.04 0.05 0.27 -0.04 3.68 4.00 1ngsA1 PRO 109 HD3 0.01 0.21 0.31 -0.04 3.65 4.14 1ngsA1 GLY 110 H 0.04 0.28 0.11 -0.55 8.43 8.31 1ngsA1 GLY 110 HA2 -0.21 0.02 0.32 -0.51 4.01 3.62 1ngsA1 GLY 110 HA3 -0.39 0.11 0.72 -0.51 4.01 3.95 1ngsA1 VAL 111 H 0.05 0.51 -0.44 -0.55 8.24 7.81 1ngsA1 VAL 111 HA 0.13 -0.01 0.73 -0.75 4.13 4.22 1ngsA1 VAL 111 HB 0.13 0.30 -0.03 -0.04 2.12 2.48 1ngsA1 VAL 111 HG13 0.16 -0.10 -0.39 -0.04 0.97 0.59 1ngsA1 VAL 111 HG23 0.19 -0.03 -0.19 -0.04 0.95 0.87 1ngsA1 GLU 112 H 0.11 0.11 0.09 -0.55 8.60 8.37 1ngsA1 GLU 112 HA 0.19 0.26 0.51 -0.75 4.29 4.50 1ngsA1 GLU 112 HB2 0.04 -0.12 -0.01 -0.04 2.09 1.95 1ngsA1 GLU 112 HB3 0.05 0.07 -0.02 -0.04 1.99 2.05 1ngsA1 GLU 112 HG2 0.06 0.04 -0.00 -0.04 2.34 2.39 1ngsA1 GLU 112 HG3 0.02 -0.16 -0.00 -0.04 2.34 2.16 1ngsA1 VAL 113 H 0.14 0.19 -0.11 -0.55 8.24 7.91 1ngsA1 VAL 113 HA 0.09 0.20 0.41 -0.75 4.13 4.07 1ngsA1 VAL 113 HB 0.01 0.00 -0.03 -0.04 2.12 2.06 1ngsA1 VAL 113 HG13 -0.09 0.08 -0.15 -0.04 0.97 0.76 1ngsA1 VAL 113 HG23 0.00 -0.06 -0.28 -0.04 0.95 0.56 1ngsA1 THR 114 H 0.11 0.21 0.11 -0.55 8.28 8.16 1ngsA1 THR 114 HA 0.13 0.29 0.75 -0.75 4.39 4.80 1ngsA1 THR 114 HB 0.13 0.11 0.39 -0.04 4.32 4.92 1ngsA1 THR 114 HG23 0.14 -0.08 0.11 -0.04 1.22 1.35 1ngsA1 THR 115 H 0.09 0.56 0.26 -0.55 8.28 8.63 1ngsA1 THR 115 HA 0.03 0.10 0.54 -0.75 4.39 4.30 1ngsA1 THR 115 HB 0.01 -0.16 0.17 -0.04 4.32 4.30 1ngsA1 THR 115 HG23 0.01 -0.01 -0.28 -0.04 1.22 0.89 1ngsA1 GLY 116 H -0.02 0.17 -0.06 -0.55 8.43 7.98 1ngsA1 GLY 116 HA2 -0.22 -0.07 0.32 -0.51 4.01 3.52 1ngsA1 GLY 116 HA3 -0.32 0.20 0.41 -0.51 4.01 3.79 1ngsA1 PRO 117 HA -0.03 0.04 0.52 -0.51 4.44 4.46 1ngsA1 PRO 117 HB2 0.01 -0.03 0.08 -0.04 2.28 2.30 1ngsA1 PRO 117 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 1ngsA1 PRO 117 HG2 0.02 0.15 0.00 -0.04 2.03 2.16 1ngsA1 PRO 117 HG3 -0.02 0.07 0.01 -0.04 2.03 2.06 1ngsA1 PRO 117 HD2 -0.01 0.08 -0.00 -0.04 3.68 3.71 1ngsA1 PRO 117 HD3 -0.06 0.24 -0.10 -0.04 3.65 3.68 1ngsA1 LEU 118 H -0.00 0.14 0.23 -0.55 8.37 8.19 1ngsA1 LEU 118 HA 0.01 0.04 0.48 -0.75 4.35 4.12 1ngsA1 LEU 118 HB2 -0.01 0.06 0.08 -0.04 1.64 1.73 1ngsA1 LEU 118 HB3 -0.01 -0.07 -0.16 -0.04 1.64 1.35 1ngsA1 LEU 118 HG 0.03 0.14 0.13 -0.04 1.64 1.90 1ngsA1 LEU 118 HD13 0.01 -0.05 0.01 -0.04 0.93 0.85 1ngsA1 LEU 118 HD23 0.10 -0.02 0.01 -0.04 0.89 0.94 1ngsA1 GLY 119 H -0.02 0.05 0.16 -0.55 8.43 8.08 1ngsA1 GLY 119 HA2 -0.05 0.05 0.41 -0.51 4.01 3.91 1ngsA1 GLY 119 HA3 -0.06 0.15 0.54 -0.51 4.01 4.13 1ngsA1 GLN 120 H -0.03 0.36 -0.38 -0.55 8.47 7.87 1ngsA1 GLN 120 HA -0.08 0.08 0.39 -0.75 4.36 4.00 1ngsA1 GLN 120 HB2 -0.01 0.08 0.10 -0.04 2.15 2.27 1ngsA1 GLN 120 HB3 -0.01 0.12 -0.02 -0.04 2.02 2.07 1ngsA1 GLN 120 HG2 -0.02 -0.03 -0.20 -0.04 2.40 2.11 1ngsA1 GLN 120 HG3 0.02 0.09 -0.06 -0.04 2.39 2.40 1ngsA1 GLN 120 HE21 0.25 -0.10 -0.26 -0.04 6.97 6.82 1ngsA1 GLN 120 HE22 0.05 -0.00 -0.18 -0.04 7.69 7.52 1ngsA1 GLY 121 H -0.02 0.09 0.03 -0.55 8.43 7.98 1ngsA1 GLY 121 HA2 -0.03 0.25 0.33 -0.51 4.01 4.04 1ngsA1 GLY 121 HA3 -0.03 0.02 0.19 -0.51 4.01 3.68 1ngsA1 ILE 122 H -0.02 -0.01 -0.28 -0.55 8.25 7.40 1ngsA1 ILE 122 HA 0.03 0.17 0.39 -0.75 4.18 4.01 1ngsA1 ILE 122 HB 0.03 -0.05 -0.06 -0.04 1.89 1.76 1ngsA1 ILE 122 HG12 0.03 -0.00 -0.15 -0.04 1.49 1.33 1ngsA1 ILE 122 HG13 0.08 0.07 -0.37 -0.04 1.21 0.95 1ngsA1 ILE 122 HG23 -0.02 -0.02 -0.05 -0.04 0.93 0.79 1ngsA1 ILE 122 HD13 0.20 0.02 -0.15 -0.04 0.88 0.90 1ngsA1 SER 123 H -0.03 0.16 -0.30 -0.55 8.46 7.74 1ngsA1 SER 123 HA -0.01 0.07 0.26 -0.75 4.49 4.05 1ngsA1 SER 123 HB2 -0.07 0.10 0.06 -0.04 3.95 3.99 1ngsA1 SER 123 HB3 -0.06 -0.01 0.01 -0.04 3.93 3.82 1ngsA1 ASN 124 H -0.04 0.37 -0.25 -0.55 8.53 8.06 1ngsA1 ASN 124 HA -0.09 0.23 0.34 -0.75 4.76 4.50 1ngsA1 ASN 124 HB2 -0.05 0.01 0.03 -0.04 2.88 2.82 1ngsA1 ASN 124 HB3 -0.09 0.07 -0.14 -0.04 2.79 2.60 1ngsA1 ASN 124 HD21 -0.07 -0.08 0.02 -0.04 7.03 6.86 1ngsA1 ASN 124 HD22 -0.11 0.34 0.13 -0.04 7.74 8.05 1ngsA1 ALA 125 H -0.03 0.42 -0.32 -0.55 8.40 7.92 1ngsA1 ALA 125 HA -0.04 0.10 0.33 -0.75 4.34 3.98 1ngsA1 ALA 125 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.32 1ngsA1 VAL 126 H -0.02 0.25 -0.60 -0.55 8.24 7.32 1ngsA1 VAL 126 HA -0.04 0.07 0.35 -0.75 4.13 3.75 1ngsA1 VAL 126 HB -0.02 0.15 0.11 -0.04 2.12 2.32 1ngsA1 VAL 126 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.78 1ngsA1 VAL 126 HG23 0.10 0.05 -0.10 -0.04 0.95 0.95 1ngsA1 GLY 127 H -0.08 0.34 -0.07 -0.55 8.43 8.07 1ngsA1 GLY 127 HA2 -0.18 -0.02 0.38 -0.51 4.01 3.68 1ngsA1 GLY 127 HA3 -0.15 0.20 0.42 -0.51 4.01 3.97 1ngsA1 MET 128 H -0.10 0.40 -0.33 -0.55 8.47 7.91 1ngsA1 MET 128 HA -0.07 0.16 0.19 -0.75 4.52 4.05 1ngsA1 MET 128 HB2 -0.04 -0.01 0.04 -0.04 2.15 2.11 1ngsA1 MET 128 HB3 0.05 0.01 -0.12 -0.04 2.03 1.94 1ngsA1 MET 128 HG2 0.10 0.12 -0.08 -0.04 2.63 2.73 1ngsA1 MET 128 HG3 -0.02 -0.00 -0.06 -0.04 2.56 2.44 1ngsA1 MET 128 HE3 -0.01 0.00 -0.21 -0.04 2.10 1.84 1ngsA1 ALA 129 H -0.14 0.36 -0.40 -0.55 8.40 7.68 1ngsA1 ALA 129 HA -0.20 0.10 0.50 -0.75 4.34 4.00 1ngsA1 ALA 129 HB3 -0.15 0.00 0.00 -0.04 1.41 1.23 1ngsA1 MET 130 H -0.25 0.44 -0.18 -0.55 8.47 7.93 1ngsA1 MET 130 HA -0.17 0.03 0.44 -0.75 4.52 4.07 1ngsA1 MET 130 HB2 -0.38 0.13 0.17 -0.04 2.15 2.03 1ngsA1 MET 130 HB3 -0.74 -0.02 -0.04 -0.04 2.03 1.19 1ngsA1 MET 130 HG2 -0.15 -0.02 -0.07 -0.04 2.63 2.35 1ngsA1 MET 130 HG3 -0.17 0.10 -0.03 -0.04 2.56 2.42 1ngsA1 MET 130 HE3 -0.53 -0.00 -0.13 -0.04 2.10 1.41 1ngsA1 ALA 131 H -0.48 0.63 -0.09 -0.55 8.40 7.91 1ngsA1 ALA 131 HA -0.76 0.03 0.28 -0.75 4.34 3.14 1ngsA1 ALA 131 HB3 -0.90 0.04 0.07 -0.04 1.41 0.58 1ngsA1 GLN 132 H -0.60 0.31 -0.45 -0.55 8.47 7.19 1ngsA1 GLN 132 HA -0.53 0.03 0.37 -0.75 4.36 3.48 1ngsA1 GLN 132 HB2 -0.23 0.14 0.08 -0.04 2.15 2.10 1ngsA1 GLN 132 HB3 -0.26 0.06 0.07 -0.04 2.02 1.85 1ngsA1 GLN 132 HG2 -0.03 -0.10 -0.03 -0.04 2.40 2.19 1ngsA1 GLN 132 HG3 -0.12 0.19 -0.09 -0.04 2.39 2.33 1ngsA1 GLN 132 HE21 -0.20 -0.06 -0.18 -0.04 6.97 6.49 1ngsA1 GLN 132 HE22 -0.23 0.04 -0.13 -0.04 7.69 7.33 1ngsA1 ALA 133 H -0.28 0.55 -0.18 -0.55 8.40 7.93 1ngsA1 ALA 133 HA -0.25 -0.05 0.33 -0.75 4.34 3.61 1ngsA1 ALA 133 HB3 -0.53 0.02 0.12 -0.04 1.41 0.98 1ngsA1 ASN 134 H -0.08 0.48 -0.35 -0.55 8.53 8.03 1ngsA1 ASN 134 HA 0.18 0.27 0.48 -0.75 4.76 4.94 1ngsA1 ASN 134 HB2 0.13 -0.03 0.06 -0.04 2.88 3.01 1ngsA1 ASN 134 HB3 -0.02 0.05 0.12 -0.04 2.79 2.90 1ngsA1 ASN 134 HD21 0.18 0.03 -0.08 -0.04 7.03 7.12 1ngsA1 ASN 134 HD22 0.26 0.29 0.17 -0.04 7.74 8.41 1ngsA1 LEU 135 H -0.01 0.62 -0.04 -0.55 8.37 8.39 1ngsA1 LEU 135 HA 0.26 0.02 0.30 -0.75 4.35 4.19 1ngsA1 LEU 135 HB2 0.16 0.17 0.13 -0.04 1.64 2.06 1ngsA1 LEU 135 HB3 0.09 -0.02 0.12 -0.04 1.64 1.79 1ngsA1 LEU 135 HG 0.26 -0.13 -0.11 -0.04 1.64 1.61 1ngsA1 LEU 135 HD13 0.18 0.01 -0.01 -0.04 0.93 1.06 1ngsA1 LEU 135 HD23 0.20 -0.01 -0.10 -0.04 0.89 0.94 1ngsA1 ALA 136 H 0.01 0.72 -0.07 -0.55 8.40 8.51 1ngsA1 ALA 136 HA 0.07 -0.13 0.47 -0.75 4.34 4.00 1ngsA1 ALA 136 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 1ngsA1 ALA 137 H 0.02 0.54 -0.24 -0.55 8.40 8.18 1ngsA1 ALA 137 HA 0.01 -0.01 0.50 -0.75 4.34 4.08 1ngsA1 ALA 137 HB3 0.04 0.01 -0.01 -0.04 1.41 1.40 1ngsA1 THR 138 H -0.00 0.38 -0.35 -0.55 8.28 7.77 1ngsA1 THR 138 HA -0.16 0.07 0.81 -0.75 4.39 4.36 1ngsA1 THR 138 HB -0.27 0.05 0.11 -0.04 4.32 4.17 1ngsA1 THR 138 HG23 -0.51 -0.04 -0.00 -0.04 1.22 0.63 1ngsA1 TYR 139 H 0.05 0.40 0.12 -0.55 8.29 8.30 1ngsA1 TYR 139 HA 0.05 0.19 1.06 -0.75 4.56 5.11 1ngsA1 TYR 139 HB2 -0.02 0.02 0.03 -0.04 3.06 3.05 1ngsA1 TYR 139 HB3 -0.08 -0.10 0.00 -0.04 2.98 2.76 1ngsA1 TYR 139 HD2 0.10 0.03 0.01 -0.04 7.15 7.25 1ngsA1 TYR 139 HE2 0.04 -0.00 -0.01 -0.04 6.85 6.83 1ngsA1 ASN 140 H 0.08 0.31 0.19 -0.55 8.53 8.57 1ngsA1 ASN 140 HA 0.08 -0.00 0.62 -0.75 4.76 4.71 1ngsA1 ASN 140 HB2 0.04 0.38 0.25 -0.04 2.88 3.52 1ngsA1 ASN 140 HB3 0.06 -0.09 -0.02 -0.04 2.79 2.70 1ngsA1 ASN 140 HD21 0.03 0.35 0.19 -0.04 7.03 7.56 1ngsA1 ASN 140 HD22 0.03 -0.00 0.05 -0.04 7.74 7.78 1ngsA1 LYS 141 H 0.18 0.48 0.40 -0.55 8.42 8.92 1ngsA1 LYS 141 HA 0.01 0.17 0.72 -0.75 4.32 4.47 1ngsA1 LYS 141 HB2 -0.08 -0.06 0.07 -0.04 1.87 1.76 1ngsA1 LYS 141 HB3 -0.03 -0.00 0.06 -0.04 1.79 1.77 1ngsA1 LYS 141 HG2 -0.27 0.28 -0.32 -0.04 1.46 1.10 1ngsA1 LYS 141 HG3 -1.66 -0.10 -0.02 -0.04 1.46 -0.36 1ngsA1 LYS 141 HD2 -0.11 -0.09 0.07 -0.04 1.69 1.51 1ngsA1 LYS 141 HD3 -0.10 0.15 0.09 -0.04 1.68 1.78 1ngsA1 LYS 141 HE2 -0.25 -0.10 0.01 -0.04 2.99 2.62 1ngsA1 LYS 141 HE3 -0.07 -0.06 0.02 -0.04 2.99 2.83 1ngsA1 PRO 142 HA 0.10 0.00 0.55 -0.51 4.44 4.59 1ngsA1 PRO 142 HB2 0.10 0.01 0.06 -0.04 2.28 2.40 1ngsA1 PRO 142 HB3 0.07 0.03 0.11 -0.04 2.02 2.18 1ngsA1 PRO 142 HG2 0.15 0.02 0.14 -0.04 2.03 2.30 1ngsA1 PRO 142 HG3 0.08 0.03 0.09 -0.04 2.03 2.20 1ngsA1 PRO 142 HD2 0.09 0.14 0.23 -0.04 3.68 4.09 1ngsA1 PRO 142 HD3 0.07 0.17 0.09 -0.04 3.65 3.93 1ngsA1 GLY 143 H 0.06 0.15 0.13 -0.55 8.43 8.23 1ngsA1 GLY 143 HA2 -0.09 -0.03 0.33 -0.51 4.01 3.71 1ngsA1 GLY 143 HA3 -0.08 0.18 0.73 -0.51 4.01 4.33 1ngsA1 PHE 144 H 0.32 0.63 -0.37 -0.55 8.34 8.36 1ngsA1 PHE 144 HA 0.09 0.17 0.95 -0.75 4.62 5.07 1ngsA1 PHE 144 HB2 0.27 -0.01 0.17 -0.04 3.15 3.54 1ngsA1 PHE 144 HB3 0.19 0.01 0.01 -0.04 3.06 3.23 1ngsA1 PHE 144 HD2 0.27 0.09 -0.18 -0.04 7.28 7.42 1ngsA1 PHE 144 HE2 0.16 -0.01 -0.09 -0.04 7.38 7.40 1ngsA1 PHE 144 HZ 0.06 -0.03 -0.12 -0.04 7.32 7.19 1ngsA1 THR 145 H 0.06 0.22 -0.07 -0.55 8.28 7.94 1ngsA1 THR 145 HA 0.09 0.14 0.79 -0.75 4.39 4.65 1ngsA1 THR 145 HB 0.07 -0.01 0.14 -0.04 4.32 4.47 1ngsA1 THR 145 HG23 0.05 0.02 -0.10 -0.04 1.22 1.15 1ngsA1 LEU 146 H 0.08 0.32 -0.08 -0.55 8.37 8.15 1ngsA1 LEU 146 HA 0.17 0.08 0.49 -0.75 4.35 4.34 1ngsA1 LEU 146 HB2 0.01 0.03 -0.04 -0.04 1.64 1.60 1ngsA1 LEU 146 HB3 0.12 0.01 -0.04 -0.04 1.64 1.69 1ngsA1 LEU 146 HG -0.15 0.01 -0.15 -0.04 1.64 1.30 1ngsA1 LEU 146 HD13 -0.75 0.01 -0.08 -0.04 0.93 0.07 1ngsA1 LEU 146 HD23 -0.28 -0.00 -0.12 -0.04 0.89 0.44 1ngsA1 SER 147 H 0.10 0.11 -0.12 -0.55 8.46 8.01 1ngsA1 SER 147 HA 0.05 0.17 0.92 -0.75 4.49 4.88 1ngsA1 SER 147 HB2 0.10 0.01 -0.23 -0.04 3.95 3.79 1ngsA1 SER 147 HB3 0.05 -0.05 0.04 -0.04 3.93 3.93 1ngsA1 ASP 148 H -0.07 0.08 0.12 -0.55 8.40 7.98 1ngsA1 ASP 148 HA -0.12 0.12 0.32 -0.75 4.63 4.19 1ngsA1 ASP 148 HB2 -0.09 -0.00 0.16 -0.04 2.71 2.73 1ngsA1 ASP 148 HB3 -0.02 0.08 -0.18 -0.04 2.70 2.54 1ngsA1 ASN 149 H -0.15 -0.01 0.11 -0.55 8.53 7.93 1ngsA1 ASN 149 HA -0.16 0.03 0.35 -0.75 4.76 4.22 1ngsA1 ASN 149 HB2 -0.20 0.02 -0.15 -0.04 2.88 2.51 1ngsA1 ASN 149 HB3 -0.29 -0.01 -0.15 -0.04 2.79 2.29 1ngsA1 ASN 149 HD21 0.03 -0.08 -0.19 -0.04 7.03 6.75 1ngsA1 ASN 149 HD22 -0.11 0.13 -0.08 -0.04 7.74 7.64 1ngsA1 TYR 150 H -0.03 0.03 0.25 -0.55 8.29 7.99 1ngsA1 TYR 150 HA -0.22 0.25 0.88 -0.75 4.56 4.72 1ngsA1 TYR 150 HB2 -0.43 -0.11 0.12 -0.04 3.06 2.60 1ngsA1 TYR 150 HB3 -0.78 0.01 0.05 -0.04 2.98 2.21 1ngsA1 TYR 150 HD2 -0.12 0.02 0.06 -0.04 7.15 7.06 1ngsA1 TYR 150 HE2 -0.03 0.05 0.01 -0.04 6.85 6.84 1ngsA1 THR 151 H -0.18 0.69 0.29 -0.55 8.28 8.53 1ngsA1 THR 151 HA -0.12 0.20 0.97 -0.75 4.39 4.69 1ngsA1 THR 151 HB -0.09 -0.08 0.14 -0.04 4.32 4.25 1ngsA1 THR 151 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.04 1ngsA1 TYR 152 H 0.03 0.84 0.32 -0.55 8.29 8.93 1ngsA1 TYR 152 HA 0.09 0.37 0.97 -0.75 4.56 5.23 1ngsA1 TYR 152 HB2 0.16 0.01 0.09 -0.04 3.06 3.28 1ngsA1 TYR 152 HB3 0.19 -0.10 -0.01 -0.04 2.98 3.02 1ngsA1 TYR 152 HD2 0.03 0.03 -0.12 -0.04 7.15 7.06 1ngsA1 TYR 152 HE2 -0.07 -0.00 -0.10 -0.04 6.85 6.64 1ngsA1 VAL 153 H 0.26 0.48 0.43 -0.55 8.24 8.86 1ngsA1 VAL 153 HA -0.17 0.27 1.03 -0.75 4.13 4.51 1ngsA1 VAL 153 HB 0.13 -0.15 -0.10 -0.04 2.12 1.96 1ngsA1 VAL 153 HG13 -0.00 -0.04 -0.13 -0.04 0.97 0.76 1ngsA1 VAL 153 HG23 0.08 0.10 -0.35 -0.04 0.95 0.74 1ngsA1 PHE 154 H 0.01 0.44 0.36 -0.55 8.34 8.60 1ngsA1 PHE 154 HA 0.09 0.34 0.96 -0.75 4.62 5.26 1ngsA1 PHE 154 HB2 -0.02 0.02 0.21 -0.04 3.15 3.32 1ngsA1 PHE 154 HB3 0.06 -0.11 -0.02 -0.04 3.06 2.95 1ngsA1 PHE 154 HD2 0.20 0.03 -0.16 -0.04 7.28 7.32 1ngsA1 PHE 154 HE2 0.17 0.04 -0.13 -0.04 7.38 7.42 1ngsA1 PHE 154 HZ 0.14 0.01 -0.40 -0.04 7.32 7.03 1ngsA1 LEU 155 H 0.12 0.61 0.38 -0.55 8.37 8.93 1ngsA1 LEU 155 HA 0.07 -0.04 0.78 -0.75 4.35 4.41 1ngsA1 LEU 155 HB2 0.02 -0.11 0.07 -0.04 1.64 1.58 1ngsA1 LEU 155 HB3 0.05 0.07 -0.20 -0.04 1.64 1.51 1ngsA1 LEU 155 HG 0.06 -0.05 -0.18 -0.04 1.64 1.42 1ngsA1 LEU 155 HD13 -0.13 0.01 -0.19 -0.04 0.93 0.58 1ngsA1 LEU 155 HD23 0.08 0.05 -0.35 -0.04 0.89 0.63 1ngsA1 GLY 156 H 0.07 0.01 0.16 -0.55 8.43 8.12 1ngsA1 GLY 156 HA2 0.23 0.37 1.02 -0.51 4.01 5.12 1ngsA1 GLY 156 HA3 0.13 0.01 0.43 -0.51 4.01 4.07 1ngsA1 ASP 157 H 0.16 0.25 0.22 -0.55 8.40 8.49 1ngsA1 ASP 157 HA 0.05 0.14 0.35 -0.75 4.63 4.42 1ngsA1 ASP 157 HB2 -0.01 0.03 0.12 -0.04 2.71 2.81 1ngsA1 ASP 157 HB3 -0.13 0.08 0.06 -0.04 2.70 2.67 1ngsA1 GLY 158 H -0.00 0.06 -0.12 -0.55 8.43 7.81 1ngsA1 GLY 158 HA2 -0.15 0.14 0.30 -0.51 4.01 3.79 1ngsA1 GLY 158 HA3 -0.03 0.06 0.28 -0.51 4.01 3.81 1ngsA1 CYS 159 H -0.01 0.03 -0.21 -0.55 8.50 7.76 1ngsA1 CYS 159 HA -0.04 -0.01 0.48 -0.75 4.58 4.25 1ngsA1 CYS 159 HB2 -0.02 0.10 0.11 -0.04 2.97 3.12 1ngsA1 CYS 159 HB3 -0.03 0.10 0.02 -0.04 2.97 3.01 1ngsA1 LEU 160 H -0.13 0.30 -0.31 -0.55 8.37 7.69 1ngsA1 LEU 160 HA -0.05 0.10 0.33 -0.75 4.35 3.97 1ngsA1 LEU 160 HB2 -0.15 0.05 0.02 -0.04 1.64 1.52 1ngsA1 LEU 160 HB3 0.03 -0.00 -0.02 -0.04 1.64 1.60 1ngsA1 LEU 160 HG -0.31 -0.00 -0.13 -0.04 1.64 1.16 1ngsA1 LEU 160 HD13 -0.95 -0.02 -0.16 -0.04 0.93 -0.24 1ngsA1 LEU 160 HD23 -0.21 0.02 -0.17 -0.04 0.89 0.48 1ngsA1 GLN 161 H -0.19 0.20 -0.47 -0.55 8.47 7.46 1ngsA1 GLN 161 HA -0.09 0.17 0.77 -0.75 4.36 4.46 1ngsA1 GLN 161 HB2 -0.23 0.03 0.10 -0.04 2.15 2.01 1ngsA1 GLN 161 HB3 -0.15 -0.02 0.01 -0.04 2.02 1.81 1ngsA1 GLN 161 HG2 -0.56 0.02 -0.04 -0.04 2.40 1.77 1ngsA1 GLN 161 HG3 -1.09 0.12 -0.09 -0.04 2.39 1.29 1ngsA1 GLN 161 HE21 -0.23 -0.03 -0.13 -0.04 6.97 6.53 1ngsA1 GLN 161 HE22 -1.05 -0.04 -0.13 -0.04 7.69 6.42 1ngsA1 GLU 162 H -0.07 0.23 -0.14 -0.55 8.60 8.07 1ngsA1 GLU 162 HA -0.03 0.07 0.50 -0.75 4.29 4.07 1ngsA1 GLU 162 HB2 -0.05 0.03 0.10 -0.04 2.09 2.13 1ngsA1 GLU 162 HB3 -0.04 -0.09 -0.03 -0.04 1.99 1.80 1ngsA1 GLU 162 HG2 -0.05 0.07 0.01 -0.04 2.34 2.33 1ngsA1 GLU 162 HG3 -0.03 -0.07 -0.20 -0.04 2.34 2.00 1ngsA1 GLY 163 H -0.01 0.20 0.19 -0.55 8.43 8.27 1ngsA1 GLY 163 HA2 -0.00 0.13 0.24 -0.51 4.01 3.87 1ngsA1 GLY 163 HA3 0.01 0.08 0.36 -0.51 4.01 3.95 1ngsA1 ILE 164 H -0.04 0.10 -0.35 -0.55 8.25 7.40 1ngsA1 ILE 164 HA -0.06 -0.00 0.37 -0.75 4.18 3.73 1ngsA1 ILE 164 HB -0.36 -0.02 -0.00 -0.04 1.89 1.47 1ngsA1 ILE 164 HG12 -0.18 0.05 -0.22 -0.04 1.49 1.10 1ngsA1 ILE 164 HG13 -0.24 -0.13 -0.22 -0.04 1.21 0.58 1ngsA1 ILE 164 HG23 -0.18 0.04 -0.11 -0.04 0.93 0.64 1ngsA1 ILE 164 HD13 -0.63 0.01 -0.18 -0.04 0.88 0.04 1ngsA1 SER 165 H -0.06 0.47 -0.11 -0.55 8.46 8.21 1ngsA1 SER 165 HA -0.06 0.06 0.49 -0.75 4.49 4.23 1ngsA1 SER 165 HB2 -0.03 -0.05 -0.06 -0.04 3.95 3.78 1ngsA1 SER 165 HB3 -0.05 -0.11 0.11 -0.04 3.93 3.84 1ngsA1 SER 166 H -0.05 0.24 -0.34 -0.55 8.46 7.77 1ngsA1 SER 166 HA -0.17 0.09 0.48 -0.75 4.49 4.13 1ngsA1 SER 166 HB2 -0.02 0.13 0.13 -0.04 3.95 4.15 1ngsA1 SER 166 HB3 0.02 0.01 -0.05 -0.04 3.93 3.87 1ngsA1 GLU 167 H -0.06 0.45 -0.02 -0.55 8.60 8.43 1ngsA1 GLU 167 HA -0.07 0.08 0.41 -0.75 4.29 3.95 1ngsA1 GLU 167 HB2 -0.04 0.05 0.19 -0.04 2.09 2.25 1ngsA1 GLU 167 HB3 -0.02 0.00 0.04 -0.04 1.99 1.97 1ngsA1 GLU 167 HG2 -0.00 0.08 0.06 -0.04 2.34 2.44 1ngsA1 GLU 167 HG3 -0.01 0.19 0.06 -0.04 2.34 2.54 1ngsA1 ALA 168 H -0.08 0.46 -0.17 -0.55 8.40 8.07 1ngsA1 ALA 168 HA -0.02 0.05 0.31 -0.75 4.34 3.92 1ngsA1 ALA 168 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 1ngsA1 SER 169 H -0.23 0.45 -0.33 -0.55 8.46 7.80 1ngsA1 SER 169 HA 0.23 0.05 0.42 -0.75 4.49 4.44 1ngsA1 SER 169 HB2 -1.04 0.04 0.07 -0.04 3.95 2.98 1ngsA1 SER 169 HB3 -1.41 -0.02 -0.03 -0.04 3.93 2.42 1ngsA1 SER 170 H -0.45 0.49 -0.24 -0.55 8.46 7.71 1ngsA1 SER 170 HA -0.35 0.06 0.45 -0.75 4.49 3.90 1ngsA1 SER 170 HB2 -0.24 -0.01 0.10 -0.04 3.95 3.76 1ngsA1 SER 170 HB3 -0.13 0.12 0.20 -0.04 3.93 4.09 1ngsA1 LEU 171 H -0.06 0.45 -0.06 -0.55 8.37 8.15 1ngsA1 LEU 171 HA 0.04 0.03 0.40 -0.75 4.35 4.06 1ngsA1 LEU 171 HB2 -0.00 0.03 0.10 -0.04 1.64 1.72 1ngsA1 LEU 171 HB3 0.01 0.07 0.11 -0.04 1.64 1.79 1ngsA1 LEU 171 HG -0.01 0.03 -0.13 -0.04 1.64 1.49 1ngsA1 LEU 171 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 1ngsA1 LEU 171 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 1ngsA1 ALA 172 H 0.08 0.72 -0.09 -0.55 8.40 8.57 1ngsA1 ALA 172 HA 0.01 -0.01 0.25 -0.75 4.34 3.84 1ngsA1 ALA 172 HB3 0.24 0.01 0.03 -0.04 1.41 1.65 1ngsA1 GLY 173 H 0.28 0.46 -0.37 -0.55 8.43 8.25 1ngsA1 GLY 173 HA2 -0.12 -0.00 0.44 -0.51 4.01 3.82 1ngsA1 GLY 173 HA3 0.25 0.28 0.23 -0.51 4.01 4.26 1ngsA1 HIS 174 H 0.15 0.40 -0.04 -0.55 8.41 8.37 1ngsA1 HIS 174 HA 0.01 0.04 0.53 -0.75 4.63 4.47 1ngsA1 HIS 174 HB2 0.01 -0.06 0.13 -0.04 3.26 3.30 1ngsA1 HIS 174 HB3 -0.00 0.06 0.19 -0.04 3.20 3.40 1ngsA1 HIS 174 HD2 -0.02 0.02 -0.19 -0.04 6.97 6.74 1ngsA1 HIS 174 HE1 -0.04 -0.05 0.01 -0.04 7.75 7.63 1ngsA1 LEU 175 H 0.06 0.53 -0.16 -0.55 8.37 8.25 1ngsA1 LEU 175 HA -0.12 0.04 0.54 -0.75 4.35 4.06 1ngsA1 LEU 175 HB2 0.05 0.04 -0.05 -0.04 1.64 1.64 1ngsA1 LEU 175 HB3 0.18 -0.03 -0.04 -0.04 1.64 1.72 1ngsA1 LEU 175 HG 0.19 0.03 -0.06 -0.04 1.64 1.76 1ngsA1 LEU 175 HD13 0.14 -0.02 -0.14 -0.04 0.93 0.87 1ngsA1 LEU 175 HD23 0.18 0.00 -0.13 -0.04 0.89 0.90 1ngsA1 LYS 176 H -0.09 0.25 -0.66 -0.55 8.42 7.37 1ngsA1 LYS 176 HA -0.12 0.12 0.24 -0.75 4.32 3.81 1ngsA1 LYS 176 HB2 -0.06 0.03 -0.25 -0.04 1.87 1.54 1ngsA1 LYS 176 HB3 -0.05 -0.11 0.27 -0.04 1.79 1.86 1ngsA1 LYS 176 HG2 -0.08 0.21 0.18 -0.04 1.46 1.73 1ngsA1 LYS 176 HG3 -0.12 0.16 -0.01 -0.04 1.46 1.45 1ngsA1 LYS 176 HD2 -0.18 -0.02 -0.03 -0.04 1.69 1.42 1ngsA1 LYS 176 HD3 -0.11 -0.12 0.05 -0.04 1.68 1.46 1ngsA1 LYS 176 HE2 -0.11 -0.12 0.00 -0.04 2.99 2.72 1ngsA1 LYS 176 HE3 -0.07 -0.04 0.06 -0.04 2.99 2.89 1ngsA1 LEU 177 H -0.17 0.35 -0.12 -0.55 8.37 7.89 1ngsA1 LEU 177 HA -0.14 0.14 0.29 -0.75 4.35 3.89 1ngsA1 LEU 177 HB2 -0.24 -0.06 0.15 -0.04 1.64 1.45 1ngsA1 LEU 177 HB3 -0.18 -0.04 0.00 -0.04 1.64 1.38 1ngsA1 LEU 177 HG -0.09 0.13 -0.04 -0.04 1.64 1.60 1ngsA1 LEU 177 HD13 -0.10 -0.04 -0.07 -0.04 0.93 0.68 1ngsA1 LEU 177 HD23 -0.05 0.05 -0.26 -0.04 0.89 0.58 1ngsA1 GLY 178 H -0.10 0.55 0.15 -0.55 8.43 8.49 1ngsA1 GLY 178 HA2 -0.13 0.22 -0.32 -0.51 4.01 3.27 1ngsA1 GLY 178 HA3 -0.07 0.27 0.17 -0.51 4.01 3.87 1ngsA1 ASN 179 H -0.15 0.04 -0.40 -0.55 8.53 7.48 1ngsA1 ASN 179 HA 0.06 0.19 0.72 -0.75 4.76 4.97 1ngsA1 ASN 179 HB2 -0.23 -0.03 0.02 -0.04 2.88 2.60 1ngsA1 ASN 179 HB3 -0.29 -0.03 0.13 -0.04 2.79 2.56 1ngsA1 ASN 179 HD21 -0.54 -0.01 -0.11 -0.04 7.03 6.34 1ngsA1 ASN 179 HD22 -0.45 0.26 -0.08 -0.04 7.74 7.43 1ngsA1 LEU 180 H -0.15 0.50 -0.10 -0.55 8.37 8.08 1ngsA1 LEU 180 HA -0.08 0.20 0.86 -0.75 4.35 4.58 1ngsA1 LEU 180 HB2 -0.13 -0.02 0.04 -0.04 1.64 1.48 1ngsA1 LEU 180 HB3 -0.26 0.17 0.20 -0.04 1.64 1.71 1ngsA1 LEU 180 HG -0.04 -0.07 -0.35 -0.04 1.64 1.13 1ngsA1 LEU 180 HD13 0.04 0.05 -0.19 -0.04 0.93 0.78 1ngsA1 LEU 180 HD23 -0.03 -0.03 -0.13 -0.04 0.89 0.66 1ngsA1 ILE 181 H 0.01 0.73 0.28 -0.55 8.25 8.73 1ngsA1 ILE 181 HA 0.12 0.18 0.94 -0.75 4.18 4.66 1ngsA1 ILE 181 HB 0.27 -0.03 0.06 -0.04 1.89 2.15 1ngsA1 ILE 181 HG12 0.08 0.05 -0.20 -0.04 1.49 1.38 1ngsA1 ILE 181 HG13 0.06 0.04 -0.57 -0.04 1.21 0.70 1ngsA1 ILE 181 HG23 0.23 -0.04 -0.21 -0.04 0.93 0.86 1ngsA1 ILE 181 HD13 0.03 0.00 -0.17 -0.04 0.88 0.70 1ngsA1 ALA 182 H 0.26 0.80 0.30 -0.55 8.40 9.21 1ngsA1 ALA 182 HA 0.23 0.15 0.99 -0.75 4.34 4.97 1ngsA1 ALA 182 HB3 0.28 -0.02 -0.05 -0.04 1.41 1.58 1ngsA1 ILE 183 H 0.27 0.83 0.36 -0.55 8.25 9.15 1ngsA1 ILE 183 HA 0.11 0.15 0.96 -0.75 4.18 4.64 1ngsA1 ILE 183 HB 0.26 0.04 0.20 -0.04 1.89 2.35 1ngsA1 ILE 183 HG12 0.12 -0.00 -0.08 -0.04 1.49 1.49 1ngsA1 ILE 183 HG13 0.24 0.04 -0.27 -0.04 1.21 1.18 1ngsA1 ILE 183 HG23 -0.12 -0.04 -0.13 -0.04 0.93 0.60 1ngsA1 ILE 183 HD13 0.23 0.00 -0.10 -0.04 0.88 0.98 1ngsA1 TYR 184 H 0.12 0.73 0.30 -0.55 8.29 8.88 1ngsA1 TYR 184 HA -0.05 0.11 0.96 -0.75 4.56 4.83 1ngsA1 TYR 184 HB2 -0.10 0.01 -0.13 -0.04 3.06 2.80 1ngsA1 TYR 184 HB3 -0.08 0.08 0.08 -0.04 2.98 3.01 1ngsA1 TYR 184 HD2 -0.05 0.06 -0.19 -0.04 7.15 6.93 1ngsA1 TYR 184 HE2 0.02 -0.09 -0.24 -0.04 6.85 6.50 1ngsA1 ASP 185 H 0.06 0.73 0.36 -0.55 8.40 9.01 1ngsA1 ASP 185 HA -0.21 0.20 0.52 -0.75 4.63 4.39 1ngsA1 ASP 185 HB2 -0.10 0.07 0.12 -0.04 2.71 2.75 1ngsA1 ASP 185 HB3 -0.00 -0.16 0.31 -0.04 2.70 2.80 1ngsA1 ASP 186 H -0.43 0.84 0.27 -0.55 8.40 8.52 1ngsA1 ASP 186 HA -0.57 -0.02 0.64 -0.75 4.63 3.92 1ngsA1 ASP 186 HB2 -0.85 -0.01 -0.08 -0.04 2.71 1.73 1ngsA1 ASP 186 HB3 -0.30 0.10 -0.13 -0.04 2.70 2.33 1ngsA1 ASN 187 H -0.07 0.25 0.09 -0.55 8.53 8.25 1ngsA1 ASN 187 HA -0.03 0.48 1.02 -0.75 4.76 5.47 1ngsA1 ASN 187 HB2 0.03 -0.13 0.07 -0.04 2.88 2.81 1ngsA1 ASN 187 HB3 -0.02 -0.00 -0.25 -0.04 2.79 2.48 1ngsA1 ASN 187 HD21 0.10 0.00 -0.02 -0.04 7.03 7.07 1ngsA1 ASN 187 HD22 0.06 -0.02 -0.10 -0.04 7.74 7.63 1ngsA1 LYS 188 H 0.03 0.05 0.02 -0.55 8.42 7.96 1ngsA1 LYS 188 HA 0.08 -0.03 0.35 -0.75 4.32 3.96 1ngsA1 LYS 188 HB2 0.03 0.35 -0.09 -0.04 1.87 2.12 1ngsA1 LYS 188 HB3 0.03 -0.08 0.29 -0.04 1.79 2.00 1ngsA1 LYS 188 HG2 0.02 0.04 0.02 -0.04 1.46 1.49 1ngsA1 LYS 188 HG3 0.03 -0.05 0.05 -0.04 1.46 1.45 1ngsA1 LYS 188 HD2 -0.00 -0.09 -0.24 -0.04 1.69 1.32 1ngsA1 LYS 188 HD3 0.00 0.12 -0.19 -0.04 1.68 1.57 1ngsA1 LYS 188 HE2 0.00 0.04 -0.01 -0.04 2.99 2.97 1ngsA1 LYS 188 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1ngsA1 ILE 189 H 0.06 0.06 -0.19 -0.55 8.25 7.63 1ngsA1 ILE 189 HA 0.03 0.27 0.96 -0.75 4.18 4.69 1ngsA1 ILE 189 HB 0.07 -0.08 -0.12 -0.04 1.89 1.72 1ngsA1 ILE 189 HG12 0.05 0.07 -0.43 -0.04 1.49 1.15 1ngsA1 ILE 189 HG13 0.08 0.03 -0.33 -0.04 1.21 0.95 1ngsA1 ILE 189 HG23 0.10 0.02 -0.24 -0.04 0.93 0.77 1ngsA1 ILE 189 HD13 0.08 0.00 -0.15 -0.04 0.88 0.78 1ngsA1 THR 190 H -0.01 0.78 0.29 -0.55 8.28 8.78 1ngsA1 THR 190 HA -0.10 0.07 0.50 -0.75 4.39 4.10 1ngsA1 THR 190 HB -0.11 -0.08 0.16 -0.04 4.32 4.25 1ngsA1 THR 190 HG23 -0.04 -0.02 -0.19 -0.04 1.22 0.93 1ngsA1 ILE 191 H -0.23 0.11 0.12 -0.55 8.25 7.70 1ngsA1 ILE 191 HA -0.12 0.12 0.40 -0.75 4.18 3.83 1ngsA1 ILE 191 HB -0.10 -0.06 0.16 -0.04 1.89 1.85 1ngsA1 ILE 191 HG12 -0.38 0.06 0.03 -0.04 1.49 1.16 1ngsA1 ILE 191 HG13 -0.55 -0.13 0.09 -0.04 1.21 0.59 1ngsA1 ILE 191 HG23 0.02 0.04 -0.11 -0.04 0.93 0.84 1ngsA1 ILE 191 HD13 0.03 0.03 0.03 -0.04 0.88 0.92 1ngsA1 ASP 192 H -0.07 0.03 -0.07 -0.55 8.40 7.74 1ngsA1 ASP 192 HA -0.05 0.10 0.34 -0.75 4.63 4.27 1ngsA1 ASP 192 HB2 -0.06 -0.07 -0.03 -0.04 2.71 2.51 1ngsA1 ASP 192 HB3 -0.06 0.05 -0.09 -0.04 2.70 2.55 1ngsA1 GLY 193 H -0.12 0.11 -0.50 -0.55 8.43 7.36 1ngsA1 GLY 193 HA2 -0.49 0.02 0.24 -0.51 4.01 3.28 1ngsA1 GLY 193 HA3 -0.26 0.15 0.86 -0.51 4.01 4.25 1ngsA1 ALA 194 H -0.08 0.16 0.15 -0.55 8.40 8.09 1ngsA1 ALA 194 HA 0.01 0.33 0.68 -0.75 4.34 4.60 1ngsA1 ALA 194 HB3 -0.00 0.01 0.14 -0.04 1.41 1.52 1ngsA1 THR 195 H 0.05 0.44 0.14 -0.55 8.28 8.37 1ngsA1 THR 195 HA 0.10 0.05 0.29 -0.75 4.39 4.08 1ngsA1 THR 195 HB 0.29 0.28 0.07 -0.04 4.32 4.92 1ngsA1 THR 195 HG23 0.22 -0.03 -0.14 -0.04 1.22 1.23 1ngsA1 SER 196 H 0.04 0.12 -0.15 -0.55 8.46 7.93 1ngsA1 SER 196 HA 0.02 0.06 0.08 -0.75 4.49 3.90 1ngsA1 SER 196 HB2 0.00 0.06 0.03 -0.04 3.95 4.01 1ngsA1 SER 196 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 1ngsA1 ILE 197 H 0.02 0.30 -0.84 -0.55 8.25 7.18 1ngsA1 ILE 197 HA 0.01 0.08 0.40 -0.75 4.18 3.92 1ngsA1 ILE 197 HB -0.01 0.27 0.01 -0.04 1.89 2.12 1ngsA1 ILE 197 HG12 -0.03 -0.01 -0.01 -0.04 1.49 1.40 1ngsA1 ILE 197 HG13 -0.01 0.03 0.03 -0.04 1.21 1.22 1ngsA1 ILE 197 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.69 1ngsA1 ILE 197 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.70 1ngsA1 SER 198 H 0.07 0.41 -0.14 -0.55 8.46 8.26 1ngsA1 SER 198 HA 0.04 0.12 0.47 -0.75 4.49 4.37 1ngsA1 SER 198 HB2 0.04 -0.03 0.11 -0.04 3.95 4.03 1ngsA1 SER 198 HB3 0.02 0.15 -0.29 -0.04 3.93 3.77 1ngsA1 PHE 199 H 0.15 0.61 0.04 -0.55 8.34 8.59 1ngsA1 PHE 199 HA 0.00 0.13 0.82 -0.75 4.62 4.82 1ngsA1 PHE 199 HB2 0.00 0.05 -0.23 -0.04 3.15 2.93 1ngsA1 PHE 199 HB3 0.01 -0.06 0.12 -0.04 3.06 3.09 1ngsA1 PHE 199 HD2 0.02 0.00 0.01 -0.04 7.28 7.27 1ngsA1 PHE 199 HE2 0.05 0.02 -0.09 -0.04 7.38 7.31 1ngsA1 PHE 199 HZ -0.07 0.00 -0.13 -0.04 7.32 7.08 1ngsA1 ASP 200 H -0.05 0.22 -0.05 -0.55 8.40 7.98 1ngsA1 ASP 200 HA -0.17 0.22 0.89 -0.75 4.63 4.81 1ngsA1 ASP 200 HB2 -0.05 0.02 0.15 -0.04 2.71 2.78 1ngsA1 ASP 200 HB3 -0.03 -0.03 -0.07 -0.04 2.70 2.53 1ngsA1 GLU 201 H -0.38 0.03 -0.15 -0.55 8.60 7.55 1ngsA1 GLU 201 HA -0.11 0.13 0.36 -0.75 4.29 3.92 1ngsA1 GLU 201 HB2 -0.10 0.03 -0.02 -0.04 2.09 1.95 1ngsA1 GLU 201 HB3 -0.09 0.05 0.03 -0.04 1.99 1.93 1ngsA1 GLU 201 HG2 -0.47 -0.04 -0.06 -0.04 2.34 1.73 1ngsA1 GLU 201 HG3 -0.47 -0.08 -0.25 -0.04 2.34 1.49 1ngsA1 ASP 202 H -0.08 0.20 0.07 -0.55 8.40 8.04 1ngsA1 ASP 202 HA -0.06 0.16 0.74 -0.75 4.63 4.71 1ngsA1 ASP 202 HB2 -0.04 0.12 0.09 -0.04 2.71 2.84 1ngsA1 ASP 202 HB3 -0.04 0.02 0.20 -0.04 2.70 2.85 1ngsA1 VAL 203 H -0.07 0.33 -0.01 -0.55 8.24 7.94 1ngsA1 VAL 203 HA -0.01 0.11 0.27 -0.75 4.13 3.74 1ngsA1 VAL 203 HB -0.00 -0.02 0.01 -0.04 2.12 2.06 1ngsA1 VAL 203 HG13 -0.28 0.02 -0.15 -0.04 0.97 0.52 1ngsA1 VAL 203 HG23 -0.07 0.04 -0.07 -0.04 0.95 0.81 1ngsA1 ALA 204 H 0.03 0.09 -0.13 -0.55 8.40 7.84 1ngsA1 ALA 204 HA 0.00 0.12 0.31 -0.75 4.34 4.02 1ngsA1 ALA 204 HB3 0.13 0.02 0.01 -0.04 1.41 1.53 1ngsA1 LYS 205 H 0.02 0.04 -0.32 -0.55 8.42 7.60 1ngsA1 LYS 205 HA 0.02 0.12 0.40 -0.75 4.32 4.10 1ngsA1 LYS 205 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 1ngsA1 LYS 205 HB3 -0.02 0.03 0.07 -0.04 1.79 1.83 1ngsA1 LYS 205 HG2 -0.04 0.03 -0.14 -0.04 1.46 1.27 1ngsA1 LYS 205 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 1ngsA1 LYS 205 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 1ngsA1 LYS 205 HD3 -0.03 0.03 -0.05 -0.04 1.68 1.59 1ngsA1 LYS 205 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 1ngsA1 LYS 205 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1ngsA1 ARG 206 H -0.04 0.37 -0.22 -0.55 8.46 8.02 1ngsA1 ARG 206 HA -0.22 0.07 0.42 -0.75 4.34 3.85 1ngsA1 ARG 206 HB2 -0.10 -0.04 0.04 -0.04 1.90 1.76 1ngsA1 ARG 206 HB3 -0.03 0.04 0.10 -0.04 1.80 1.87 1ngsA1 ARG 206 HG2 -0.56 0.05 -0.29 -0.04 1.67 0.83 1ngsA1 ARG 206 HG3 -0.34 -0.00 -0.00 -0.04 1.67 1.29 1ngsA1 ARG 206 HD2 -0.03 -0.02 -0.06 -0.04 3.22 3.07 1ngsA1 ARG 206 HD3 0.00 -0.07 -0.09 -0.04 3.22 3.02 1ngsA1 TYR 207 H 0.07 0.52 -0.22 -0.55 8.29 8.11 1ngsA1 TYR 207 HA -0.28 0.07 0.42 -0.75 4.56 4.03 1ngsA1 TYR 207 HB2 -0.12 0.08 0.05 -0.04 3.06 3.03 1ngsA1 TYR 207 HB3 -0.05 0.05 -0.12 -0.04 2.98 2.81 1ngsA1 TYR 207 HD2 -0.64 0.05 -0.11 -0.04 7.15 6.41 1ngsA1 TYR 207 HE2 -1.08 0.00 -0.13 -0.04 6.85 5.59 1ngsA1 GLU 208 H 0.03 0.31 -0.24 -0.55 8.60 8.15 1ngsA1 GLU 208 HA 0.15 0.35 0.43 -0.75 4.29 4.46 1ngsA1 GLU 208 HB2 0.03 0.01 0.13 -0.04 2.09 2.21 1ngsA1 GLU 208 HB3 0.06 -0.00 0.06 -0.04 1.99 2.06 1ngsA1 GLU 208 HG2 0.11 0.09 0.03 -0.04 2.34 2.52 1ngsA1 GLU 208 HG3 0.08 0.21 0.07 -0.04 2.34 2.66 1ngsA1 ALA 209 H -0.13 0.29 -0.35 -0.55 8.40 7.67 1ngsA1 ALA 209 HA -0.02 0.04 0.37 -0.75 4.34 3.96 1ngsA1 ALA 209 HB3 -0.18 0.03 0.10 -0.04 1.41 1.32 1ngsA1 TYR 210 H -0.13 0.22 -0.51 -0.55 8.29 7.32 1ngsA1 TYR 210 HA 0.03 0.03 0.50 -0.75 4.56 4.36 1ngsA1 TYR 210 HB2 0.03 0.13 0.02 -0.04 3.06 3.21 1ngsA1 TYR 210 HB3 0.18 0.11 0.01 -0.04 2.98 3.24 1ngsA1 TYR 210 HD2 -0.78 0.02 -0.06 -0.04 7.15 6.29 1ngsA1 TYR 210 HE2 -0.71 -0.08 -0.12 -0.04 6.85 5.89 1ngsA1 GLY 211 H 0.22 0.24 -0.29 -0.55 8.43 8.06 1ngsA1 GLY 211 HA2 0.12 0.01 0.28 -0.51 4.01 3.91 1ngsA1 GLY 211 HA3 0.15 0.21 0.78 -0.51 4.01 4.63 1ngsA1 TRP 212 H 0.54 0.18 0.08 -0.55 7.97 8.21 1ngsA1 TRP 212 HA 0.08 0.24 0.66 -0.75 4.62 4.85 1ngsA1 TRP 212 HB2 0.22 0.02 -0.14 -0.04 3.23 3.29 1ngsA1 TRP 212 HB3 0.19 0.02 -0.13 -0.04 3.23 3.27 1ngsA1 TRP 212 HD1 0.11 -0.03 -0.29 -0.04 7.22 6.97 1ngsA1 TRP 212 HE1 -0.11 0.31 0.05 -0.04 10.20 10.41 1ngsA1 TRP 212 HE3 0.19 -0.01 -0.49 -0.04 7.59 7.24 1ngsA1 TRP 212 HZ2 0.01 -0.05 -0.10 -0.04 7.44 7.26 1ngsA1 TRP 212 HZ3 0.11 0.01 -0.28 -0.04 7.13 6.93 1ngsA1 TRP 212 HH2 0.09 -0.05 -0.20 -0.04 7.19 7.00 1ngsA1 GLU 213 H 0.20 0.74 0.28 -0.55 8.60 9.28 1ngsA1 GLU 213 HA 0.12 0.07 0.67 -0.75 4.29 4.40 1ngsA1 GLU 213 HB2 0.06 0.05 -0.03 -0.04 2.09 2.12 1ngsA1 GLU 213 HB3 0.08 0.08 0.03 -0.04 1.99 2.14 1ngsA1 GLU 213 HG2 0.07 -0.07 -0.32 -0.04 2.34 1.98 1ngsA1 GLU 213 HG3 0.07 -0.04 -0.03 -0.04 2.34 2.30 1ngsA1 VAL 214 H 0.07 0.20 0.14 -0.55 8.24 8.10 1ngsA1 VAL 214 HA 0.01 0.40 1.18 -0.75 4.13 4.96 1ngsA1 VAL 214 HB -0.09 -0.04 0.08 -0.04 2.12 2.03 1ngsA1 VAL 214 HG13 -0.44 -0.04 -0.11 -0.04 0.97 0.33 1ngsA1 VAL 214 HG23 0.09 0.03 -0.20 -0.04 0.95 0.82 1ngsA1 LEU 215 H -0.11 0.68 0.43 -0.55 8.37 8.82 1ngsA1 LEU 215 HA 0.01 0.14 0.82 -0.75 4.35 4.57 1ngsA1 LEU 215 HB2 0.01 -0.02 0.04 -0.04 1.64 1.63 1ngsA1 LEU 215 HB3 0.05 -0.02 0.07 -0.04 1.64 1.70 1ngsA1 LEU 215 HG 0.04 -0.01 -0.30 -0.04 1.64 1.33 1ngsA1 LEU 215 HD13 0.05 0.01 -0.09 -0.04 0.93 0.87 1ngsA1 LEU 215 HD23 0.07 0.03 -0.04 -0.04 0.89 0.91 1ngsA1 TYR 216 H 0.28 0.25 0.19 -0.55 8.29 8.46 1ngsA1 TYR 216 HA 0.03 0.25 1.03 -0.75 4.56 5.12 1ngsA1 TYR 216 HB2 0.02 -0.03 -0.01 -0.04 3.06 3.00 1ngsA1 TYR 216 HB3 0.01 0.02 0.05 -0.04 2.98 3.02 1ngsA1 TYR 216 HD2 0.03 -0.01 -0.02 -0.04 7.15 7.11 1ngsA1 TYR 216 HE2 0.03 0.01 -0.05 -0.04 6.85 6.80 1ngsA1 VAL 217 H 0.09 0.64 0.19 -0.55 8.24 8.61 1ngsA1 VAL 217 HA 0.05 0.17 0.77 -0.75 4.13 4.37 1ngsA1 VAL 217 HB -0.00 -0.09 0.15 -0.04 2.12 2.14 1ngsA1 VAL 217 HG13 -0.01 -0.03 -0.29 -0.04 0.97 0.60 1ngsA1 VAL 217 HG23 0.02 0.04 -0.25 -0.04 0.95 0.72 1ngsA1 GLU 218 H 0.03 0.19 0.07 -0.55 8.60 8.34 1ngsA1 GLU 218 HA 0.01 0.15 0.76 -0.75 4.29 4.46 1ngsA1 GLU 218 HB2 -0.00 0.04 0.13 -0.04 2.09 2.22 1ngsA1 GLU 218 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 1ngsA1 GLU 218 HG2 0.00 0.02 0.05 -0.04 2.34 2.38 1ngsA1 GLU 218 HG3 -0.00 -0.02 -0.09 -0.04 2.34 2.19 1ngsA1 ASN 219 H -0.01 0.07 -0.08 -0.55 8.53 7.97 1ngsA1 ASN 219 HA -0.03 0.35 1.15 -0.75 4.76 5.48 1ngsA1 ASN 219 HB2 -0.01 0.07 -0.00 -0.04 2.88 2.89 1ngsA1 ASN 219 HB3 -0.02 -0.06 0.24 -0.04 2.79 2.91 1ngsA1 ASN 219 HD21 -0.00 0.08 -0.02 -0.04 7.03 7.04 1ngsA1 ASN 219 HD22 -0.01 0.04 0.00 -0.04 7.74 7.73 1ngsA1 GLY 220 H -0.06 0.79 -0.01 -0.55 8.43 8.61 1ngsA1 GLY 220 HA2 -0.08 0.01 0.25 -0.51 4.01 3.67 1ngsA1 GLY 220 HA3 -0.09 0.14 0.18 -0.51 4.01 3.73 1ngsA1 ASN 221 H -0.12 0.04 -0.35 -0.55 8.53 7.56 1ngsA1 ASN 221 HA -0.36 0.20 0.59 -0.75 4.76 4.43 1ngsA1 ASN 221 HB2 -0.17 -0.02 0.01 -0.04 2.88 2.66 1ngsA1 ASN 221 HB3 -0.87 0.06 0.08 -0.04 2.79 2.02 1ngsA1 ASN 221 HD21 0.04 -0.01 -0.10 -0.04 7.03 6.92 1ngsA1 ASN 221 HD22 0.02 0.04 -0.01 -0.04 7.74 7.75 1ngsA1 GLU 222 H -0.13 0.11 -0.15 -0.55 8.60 7.88 1ngsA1 GLU 222 HA -0.17 0.25 0.77 -0.75 4.29 4.39 1ngsA1 GLU 222 HB2 -0.05 -0.05 -0.05 -0.04 2.09 1.89 1ngsA1 GLU 222 HB3 -0.06 -0.01 0.06 -0.04 1.99 1.94 1ngsA1 GLU 222 HG2 -0.04 0.07 -0.05 -0.04 2.34 2.27 1ngsA1 GLU 222 HG3 -0.20 0.00 -0.78 -0.04 2.34 1.31 1ngsA1 ASP 223 H -0.08 0.54 0.20 -0.55 8.40 8.52 1ngsA1 ASP 223 HA -0.04 0.10 0.54 -0.75 4.63 4.49 1ngsA1 ASP 223 HB2 -0.03 0.03 0.22 -0.04 2.71 2.89 1ngsA1 ASP 223 HB3 -0.03 0.01 0.19 -0.04 2.70 2.83 1ngsA1 LEU 224 H -0.12 0.49 0.21 -0.55 8.37 8.40 1ngsA1 LEU 224 HA -0.25 0.09 0.18 -0.75 4.35 3.62 1ngsA1 LEU 224 HB2 -0.40 -0.03 0.13 -0.04 1.64 1.30 1ngsA1 LEU 224 HB3 -1.41 0.07 -0.01 -0.04 1.64 0.24 1ngsA1 LEU 224 HG -0.23 0.11 -0.02 -0.04 1.64 1.45 1ngsA1 LEU 224 HD13 -0.31 0.01 -0.07 -0.04 0.93 0.52 1ngsA1 LEU 224 HD23 -0.24 -0.00 -0.09 -0.04 0.89 0.52 1ngsA1 ALA 225 H 0.06 0.10 -0.08 -0.55 8.40 7.93 1ngsA1 ALA 225 HA 0.49 0.20 0.42 -0.75 4.34 4.70 1ngsA1 ALA 225 HB3 0.19 0.02 0.07 -0.04 1.41 1.65 1ngsA1 GLY 226 H 0.03 0.08 -0.39 -0.55 8.43 7.61 1ngsA1 GLY 226 HA2 0.05 0.11 0.44 -0.51 4.01 4.10 1ngsA1 GLY 226 HA3 0.03 -0.01 0.27 -0.51 4.01 3.79 1ngsA1 ILE 227 H -0.00 0.53 -0.10 -0.55 8.25 8.13 1ngsA1 ILE 227 HA 0.02 -0.01 0.33 -0.75 4.18 3.77 1ngsA1 ILE 227 HB -0.03 0.15 0.03 -0.04 1.89 2.00 1ngsA1 ILE 227 HG12 -0.03 -0.09 -0.09 -0.04 1.49 1.24 1ngsA1 ILE 227 HG13 -0.04 0.18 -0.04 -0.04 1.21 1.26 1ngsA1 ILE 227 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.80 1ngsA1 ILE 227 HD13 -0.08 0.00 -0.25 -0.04 0.88 0.51 1ngsA1 ALA 228 H 0.09 0.44 -0.27 -0.55 8.40 8.12 1ngsA1 ALA 228 HA 0.11 0.07 0.24 -0.75 4.34 4.01 1ngsA1 ALA 228 HB3 0.32 0.04 0.07 -0.04 1.41 1.80 1ngsA1 LYS 229 H 0.08 0.35 -0.34 -0.55 8.42 7.96 1ngsA1 LYS 229 HA 0.05 0.07 0.44 -0.75 4.32 4.13 1ngsA1 LYS 229 HB2 0.06 0.06 0.13 -0.04 1.87 2.08 1ngsA1 LYS 229 HB3 0.06 0.05 0.18 -0.04 1.79 2.04 1ngsA1 LYS 229 HG2 0.05 -0.03 -0.05 -0.04 1.46 1.39 1ngsA1 LYS 229 HG3 0.04 -0.03 0.04 -0.04 1.46 1.47 1ngsA1 LYS 229 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 1ngsA1 LYS 229 HD3 0.04 0.00 0.01 -0.04 1.68 1.70 1ngsA1 LYS 229 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.94 1ngsA1 LYS 229 HE3 0.04 0.01 -0.01 -0.04 2.99 2.98 1ngsA1 ALA 230 H 0.05 0.47 -0.16 -0.55 8.40 8.22 1ngsA1 ALA 230 HA 0.05 0.01 0.39 -0.75 4.34 4.04 1ngsA1 ALA 230 HB3 0.05 0.01 0.01 -0.04 1.41 1.44 1ngsA1 ILE 231 H 0.05 0.52 -0.20 -0.55 8.25 8.07 1ngsA1 ILE 231 HA 0.06 0.04 0.39 -0.75 4.18 3.92 1ngsA1 ILE 231 HB 0.03 0.11 0.03 -0.04 1.89 2.02 1ngsA1 ILE 231 HG12 0.06 -0.07 -0.09 -0.04 1.49 1.35 1ngsA1 ILE 231 HG13 0.05 0.19 -0.02 -0.04 1.21 1.38 1ngsA1 ILE 231 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.74 1ngsA1 ILE 231 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 1ngsA1 ALA 232 H 0.04 0.42 -0.21 -0.55 8.40 8.10 1ngsA1 ALA 232 HA 0.00 0.08 0.36 -0.75 4.34 4.02 1ngsA1 ALA 232 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 1ngsA1 GLN 233 H 0.04 0.61 -0.10 -0.55 8.47 8.47 1ngsA1 GLN 233 HA 0.03 0.03 0.41 -0.75 4.36 4.08 1ngsA1 GLN 233 HB2 0.04 0.03 0.12 -0.04 2.15 2.30 1ngsA1 GLN 233 HB3 0.05 0.03 0.07 -0.04 2.02 2.13 1ngsA1 GLN 233 HG2 0.04 0.01 -0.09 -0.04 2.40 2.32 1ngsA1 GLN 233 HG3 0.04 -0.02 0.05 -0.04 2.39 2.43 1ngsA1 GLN 233 HE21 0.05 -0.05 -0.01 -0.04 6.97 6.92 1ngsA1 GLN 233 HE22 0.05 0.02 -0.03 -0.04 7.69 7.69 1ngsA1 ALA 234 H 0.04 0.38 -0.43 -0.55 8.40 7.84 1ngsA1 ALA 234 HA 0.05 -0.06 0.30 -0.75 4.34 3.88 1ngsA1 ALA 234 HB3 0.06 0.08 0.07 -0.04 1.41 1.59 1ngsA1 LYS 235 H -0.00 0.35 -0.36 -0.55 8.42 7.85 1ngsA1 LYS 235 HA 0.03 0.14 0.35 -0.75 4.32 4.09 1ngsA1 LYS 235 HB2 -0.04 0.06 0.05 -0.04 1.87 1.91 1ngsA1 LYS 235 HB3 -0.12 -0.03 0.08 -0.04 1.79 1.67 1ngsA1 LYS 235 HG2 -0.22 -0.05 -0.04 -0.04 1.46 1.11 1ngsA1 LYS 235 HG3 -0.10 0.05 -0.01 -0.04 1.46 1.35 1ngsA1 LYS 235 HD2 -1.30 0.02 0.00 -0.04 1.69 0.37 1ngsA1 LYS 235 HD3 -0.49 -0.05 -0.05 -0.04 1.68 1.05 1ngsA1 LYS 235 HE2 -0.09 -0.05 -0.07 -0.04 2.99 2.74 1ngsA1 LYS 235 HE3 -0.11 -0.02 -0.01 -0.04 2.99 2.81 1ngsA1 LEU 236 H 0.04 0.38 -0.50 -0.55 8.37 7.74 1ngsA1 LEU 236 HA 0.05 0.07 0.60 -0.75 4.35 4.32 1ngsA1 LEU 236 HB2 0.03 0.11 0.11 -0.04 1.64 1.85 1ngsA1 LEU 236 HB3 0.03 -0.12 0.10 -0.04 1.64 1.61 1ngsA1 LEU 236 HG 0.03 0.22 0.04 -0.04 1.64 1.89 1ngsA1 LEU 236 HD13 0.03 -0.05 0.01 -0.04 0.93 0.88 1ngsA1 LEU 236 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 1ngsA1 SER 237 H 0.04 0.36 -0.22 -0.55 8.46 8.09 1ngsA1 SER 237 HA 0.02 -0.14 0.36 -0.75 4.49 3.97 1ngsA1 SER 237 HB2 0.00 -0.13 0.09 -0.04 3.95 3.87 1ngsA1 SER 237 HB3 0.03 -0.11 0.15 -0.04 3.93 3.95 1ngsA1 LYS 238 H 0.01 0.29 0.36 -0.55 8.42 8.53 1ngsA1 LYS 238 HA 0.00 0.19 0.33 -0.75 4.32 4.09 1ngsA1 LYS 238 HB2 -0.01 -0.04 -0.03 -0.04 1.87 1.75 1ngsA1 LYS 238 HB3 0.00 0.03 0.08 -0.04 1.79 1.86 1ngsA1 LYS 238 HG2 0.01 -0.07 0.09 -0.04 1.46 1.44 1ngsA1 LYS 238 HG3 0.02 0.29 0.20 -0.04 1.46 1.93 1ngsA1 LYS 238 HD2 0.01 -0.01 0.13 -0.04 1.69 1.77 1ngsA1 LYS 238 HD3 0.00 -0.14 0.24 -0.04 1.68 1.74 1ngsA1 LYS 238 HE2 -0.01 -0.04 0.05 -0.04 2.99 2.96 1ngsA1 LYS 238 HE3 -0.01 0.03 0.04 -0.04 2.99 3.01 1ngsA1 ASP 239 H -0.02 0.02 -0.04 -0.55 8.40 7.81 1ngsA1 ASP 239 HA -0.03 0.36 0.97 -0.75 4.63 5.17 1ngsA1 ASP 239 HB2 -0.05 0.03 0.21 -0.04 2.71 2.87 1ngsA1 ASP 239 HB3 -0.03 -0.06 0.05 -0.04 2.70 2.63 1ngsA1 LYS 240 H -0.06 0.33 -0.48 -0.55 8.42 7.66 1ngsA1 LYS 240 HA -0.13 0.25 0.74 -0.75 4.32 4.43 1ngsA1 LYS 240 HB2 -0.02 -0.13 -0.03 -0.04 1.87 1.65 1ngsA1 LYS 240 HB3 -0.03 0.04 0.00 -0.04 1.79 1.76 1ngsA1 LYS 240 HG2 -0.02 0.27 -0.03 -0.04 1.46 1.64 1ngsA1 LYS 240 HG3 -0.02 -0.19 -0.38 -0.04 1.46 0.83 1ngsA1 LYS 240 HD2 0.02 -0.12 -0.10 -0.04 1.69 1.45 1ngsA1 LYS 240 HD3 0.04 -0.01 -0.22 -0.04 1.68 1.45 1ngsA1 LYS 240 HE2 0.03 0.16 -0.07 -0.04 2.99 3.07 1ngsA1 LYS 240 HE3 0.02 -0.09 -0.07 -0.04 2.99 2.82 1ngsA1 PRO 241 HA -0.34 0.31 0.58 -0.51 4.44 4.48 1ngsA1 PRO 241 HB2 -2.00 -0.08 -0.10 -0.04 2.28 0.06 1ngsA1 PRO 241 HB3 -0.77 0.14 0.02 -0.04 2.02 1.36 1ngsA1 PRO 241 HG2 -2.05 -0.11 -0.08 -0.04 2.03 -0.25 1ngsA1 PRO 241 HG3 -1.15 0.02 -0.33 -0.04 2.03 0.52 1ngsA1 PRO 241 HD2 -0.35 0.26 0.13 -0.04 3.68 3.67 1ngsA1 PRO 241 HD3 -0.37 0.02 -0.24 -0.04 3.65 3.02 1ngsA1 THR 242 H -0.10 0.60 0.32 -0.55 8.28 8.56 1ngsA1 THR 242 HA 0.16 0.23 1.24 -0.75 4.39 5.28 1ngsA1 THR 242 HB 0.09 -0.08 0.08 -0.04 4.32 4.38 1ngsA1 THR 242 HG23 0.09 -0.05 -0.24 -0.04 1.22 0.99 1ngsA1 LEU 243 H 0.28 0.83 0.39 -0.55 8.37 9.33 1ngsA1 LEU 243 HA 0.23 0.20 0.90 -0.75 4.35 4.92 1ngsA1 LEU 243 HB2 0.11 0.04 -0.07 -0.04 1.64 1.67 1ngsA1 LEU 243 HB3 0.09 0.02 0.10 -0.04 1.64 1.80 1ngsA1 LEU 243 HG -0.11 -0.08 -0.31 -0.04 1.64 1.10 1ngsA1 LEU 243 HD13 -0.20 -0.00 -0.17 -0.04 0.93 0.52 1ngsA1 LEU 243 HD23 -0.94 -0.02 -0.17 -0.04 0.89 -0.27 1ngsA1 ILE 244 H 0.10 0.63 0.25 -0.55 8.25 8.68 1ngsA1 ILE 244 HA -0.02 0.20 0.86 -0.75 4.18 4.47 1ngsA1 ILE 244 HB 0.07 -0.04 0.19 -0.04 1.89 2.07 1ngsA1 ILE 244 HG12 0.05 -0.00 -0.17 -0.04 1.49 1.33 1ngsA1 ILE 244 HG13 0.10 0.06 -0.34 -0.04 1.21 0.99 1ngsA1 ILE 244 HG23 0.03 -0.03 -0.30 -0.04 0.93 0.58 1ngsA1 ILE 244 HD13 0.08 0.02 -0.30 -0.04 0.88 0.64 1ngsA1 LYS 245 H -0.11 0.68 0.16 -0.55 8.42 8.60 1ngsA1 LYS 245 HA 0.09 0.05 0.78 -0.75 4.32 4.48 1ngsA1 LYS 245 HB2 0.10 -0.03 0.03 -0.04 1.87 1.93 1ngsA1 LYS 245 HB3 -0.08 0.10 0.21 -0.04 1.79 1.98 1ngsA1 LYS 245 HG2 0.08 -0.03 -0.04 -0.04 1.46 1.43 1ngsA1 LYS 245 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.36 1ngsA1 LYS 245 HD2 0.17 -0.08 -0.02 -0.04 1.69 1.72 1ngsA1 LYS 245 HD3 0.18 0.04 -0.00 -0.04 1.68 1.85 1ngsA1 LYS 245 HE2 0.16 -0.01 -0.01 -0.04 2.99 3.09 1ngsA1 LYS 245 HE3 0.15 0.02 -0.02 -0.04 2.99 3.10 1ngsA1 MET 246 H -0.09 0.50 0.24 -0.55 8.47 8.58 1ngsA1 MET 246 HA -0.03 0.16 1.03 -0.75 4.52 4.93 1ngsA1 MET 246 HB2 -0.04 -0.01 -0.06 -0.04 2.15 2.00 1ngsA1 MET 246 HB3 -0.09 0.05 0.08 -0.04 2.03 2.03 1ngsA1 MET 246 HG2 -0.11 -0.03 -0.52 -0.04 2.63 1.94 1ngsA1 MET 246 HG3 -0.06 -0.05 -0.12 -0.04 2.56 2.28 1ngsA1 MET 246 HE3 -0.21 -0.02 -0.14 -0.04 2.10 1.68 1ngsA1 THR 247 H -0.04 0.55 0.30 -0.55 8.28 8.54 1ngsA1 THR 247 HA -0.12 0.17 0.73 -0.75 4.39 4.42 1ngsA1 THR 247 HB -0.03 0.15 0.29 -0.04 4.32 4.69 1ngsA1 THR 247 HG23 -0.03 0.03 0.08 -0.04 1.22 1.26 1ngsA1 THR 248 H -0.08 0.37 0.11 -0.55 8.28 8.14 1ngsA1 THR 248 HA -0.05 0.08 0.71 -0.75 4.39 4.36 1ngsA1 THR 248 HB -0.05 -0.03 0.02 -0.04 4.32 4.22 1ngsA1 THR 248 HG23 -0.11 0.04 -0.36 -0.04 1.22 0.74 1ngsA1 THR 249 H 0.03 0.25 0.09 -0.55 8.28 8.11 1ngsA1 THR 249 HA 0.05 0.21 0.92 -0.75 4.39 4.81 1ngsA1 THR 249 HB 0.24 -0.04 0.08 -0.04 4.32 4.56 1ngsA1 THR 249 HG23 0.07 0.04 -0.12 -0.04 1.22 1.18 1ngsA1 ILE 250 H 0.06 0.24 0.11 -0.55 8.25 8.11 1ngsA1 ILE 250 HA 0.07 0.05 0.37 -0.75 4.18 3.92 1ngsA1 ILE 250 HB 0.08 0.01 0.03 -0.04 1.89 1.97 1ngsA1 ILE 250 HG12 0.11 0.06 -0.22 -0.04 1.49 1.39 1ngsA1 ILE 250 HG13 0.12 -0.06 -0.20 -0.04 1.21 1.03 1ngsA1 ILE 250 HG23 0.08 0.01 -0.14 -0.04 0.93 0.85 1ngsA1 ILE 250 HD13 0.17 0.01 -0.16 -0.04 0.88 0.86 1ngsA1 GLY 251 H 0.08 0.47 0.26 -0.55 8.43 8.70 1ngsA1 GLY 251 HA2 0.07 0.13 0.30 -0.51 4.01 4.00 1ngsA1 GLY 251 HA3 0.06 -0.01 0.26 -0.51 4.01 3.80 1ngsA1 TYR 252 H 0.19 0.27 -0.21 -0.55 8.29 7.98 1ngsA1 TYR 252 HA 0.02 -0.05 0.29 -0.75 4.56 4.06 1ngsA1 TYR 252 HB2 0.02 0.04 0.13 -0.04 3.06 3.21 1ngsA1 TYR 252 HB3 0.04 0.15 0.04 -0.04 2.98 3.17 1ngsA1 TYR 252 HD2 0.08 -0.02 -0.08 -0.04 7.15 7.09 1ngsA1 TYR 252 HE2 0.07 -0.01 -0.03 -0.04 6.85 6.84 1ngsA1 GLY 253 H -0.50 0.12 0.15 -0.55 8.43 7.65 1ngsA1 GLY 253 HA2 -0.38 0.00 0.39 -0.51 4.01 3.51 1ngsA1 GLY 253 HA3 -0.13 0.20 0.79 -0.51 4.01 4.36 1ngsA1 SER 254 H -0.09 0.61 -0.23 -0.55 8.46 8.20 1ngsA1 SER 254 HA -0.12 0.09 0.49 -0.75 4.49 4.20 1ngsA1 SER 254 HB2 -0.02 0.07 0.04 -0.04 3.95 4.00 1ngsA1 SER 254 HB3 -0.02 0.14 0.02 -0.04 3.93 4.03 1ngsA1 LEU 255 H -0.14 0.12 0.17 -0.55 8.37 7.97 1ngsA1 LEU 255 HA -0.22 0.15 0.45 -0.75 4.35 3.98 1ngsA1 LEU 255 HB2 -0.20 -0.05 0.19 -0.04 1.64 1.54 1ngsA1 LEU 255 HB3 -0.72 -0.00 -0.08 -0.04 1.64 0.80 1ngsA1 LEU 255 HG -0.28 0.02 0.03 -0.04 1.64 1.37 1ngsA1 LEU 255 HD13 -0.15 0.03 0.04 -0.04 0.93 0.81 1ngsA1 LEU 255 HD23 -0.10 -0.01 -0.01 -0.04 0.89 0.73 1ngsA1 HIS 256 H -0.08 0.00 -0.31 -0.55 8.41 7.47 1ngsA1 HIS 256 HA -0.03 0.29 0.76 -0.75 4.63 4.90 1ngsA1 HIS 256 HB2 -0.03 -0.02 0.01 -0.04 3.26 3.18 1ngsA1 HIS 256 HB3 -0.02 -0.06 0.09 -0.04 3.20 3.17 1ngsA1 HIS 256 HD2 -0.02 0.04 -0.04 -0.04 6.97 6.90 1ngsA1 HIS 256 HE1 -0.03 -0.02 -0.04 -0.04 7.75 7.61 1ngsA1 ALA 257 H -0.05 0.35 -0.47 -0.55 8.40 7.68 1ngsA1 ALA 257 HA 0.03 0.07 0.36 -0.75 4.34 4.05 1ngsA1 ALA 257 HB3 -0.05 0.03 -0.09 -0.04 1.41 1.26 1ngsA1 GLY 258 H 0.06 0.60 0.19 -0.55 8.43 8.74 1ngsA1 GLY 258 HA2 0.06 -0.08 0.36 -0.51 4.01 3.84 1ngsA1 GLY 258 HA3 0.04 0.15 0.61 -0.51 4.01 4.31 1ngsA1 SER 259 H 0.07 0.36 -0.26 -0.55 8.46 8.08 1ngsA1 SER 259 HA 0.11 0.18 0.77 -0.75 4.49 4.80 1ngsA1 SER 259 HB2 0.08 0.11 -0.07 -0.04 3.95 4.02 1ngsA1 SER 259 HB3 0.07 0.22 0.06 -0.04 3.93 4.24 1ngsA1 HIS 260 H 0.34 0.24 0.13 -0.55 8.41 8.58 1ngsA1 HIS 260 HA 0.07 0.06 0.42 -0.75 4.63 4.42 1ngsA1 HIS 260 HB2 0.01 0.14 0.15 -0.04 3.26 3.52 1ngsA1 HIS 260 HB3 0.02 -0.04 0.09 -0.04 3.20 3.22 1ngsA1 HIS 260 HD2 0.01 -0.10 0.10 -0.04 6.97 6.94 1ngsA1 HIS 260 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.69 1ngsA1 SER 261 H -0.14 0.04 -0.47 -0.55 8.46 7.35 1ngsA1 SER 261 HA -0.27 0.15 0.45 -0.75 4.49 4.06 1ngsA1 SER 261 HB2 -0.20 0.06 0.02 -0.04 3.95 3.80 1ngsA1 SER 261 HB3 -0.25 0.02 0.05 -0.04 3.93 3.70 1ngsA1 VAL 262 H 0.01 0.33 -0.38 -0.55 8.24 7.66 1ngsA1 VAL 262 HA -0.01 0.23 0.56 -0.75 4.13 4.16 1ngsA1 VAL 262 HB 0.06 0.06 -0.07 -0.04 2.12 2.13 1ngsA1 VAL 262 HG13 0.04 -0.03 0.01 -0.04 0.97 0.95 1ngsA1 VAL 262 HG23 0.06 -0.02 -0.18 -0.04 0.95 0.77 1ngsA1 HIS 263 H 0.10 0.38 -0.59 -0.55 8.41 7.75 1ngsA1 HIS 263 HA 0.08 -0.09 0.41 -0.75 4.63 4.28 1ngsA1 HIS 263 HB2 0.07 -0.10 -0.04 -0.04 3.26 3.15 1ngsA1 HIS 263 HB3 0.04 0.32 0.11 -0.04 3.20 3.63 1ngsA1 HIS 263 HD2 0.03 -0.10 -0.05 -0.04 6.97 6.80 1ngsA1 HIS 263 HE1 0.05 0.05 -0.05 -0.04 7.75 7.76 1ngsA1 GLY 264 H -0.06 0.18 -0.08 -0.55 8.43 7.92 1ngsA1 GLY 264 HA2 -0.64 0.20 0.96 -0.51 4.01 4.02 1ngsA1 GLY 264 HA3 -0.50 -0.05 0.32 -0.51 4.01 3.27 1ngsA1 ALA 265 H -0.13 0.14 -0.09 -0.55 8.40 7.78 1ngsA1 ALA 265 HA -0.11 0.20 0.80 -0.75 4.34 4.48 1ngsA1 ALA 265 HB3 -0.07 0.02 -0.03 -0.04 1.41 1.28 1ngsA1 PRO 266 HA -0.01 -0.03 0.27 -0.51 4.44 4.15 1ngsA1 PRO 266 HB2 -0.01 0.03 -0.06 -0.04 2.28 2.20 1ngsA1 PRO 266 HB3 0.01 0.04 -0.17 -0.04 2.02 1.86 1ngsA1 PRO 266 HG2 -0.00 0.05 -0.19 -0.04 2.03 1.85 1ngsA1 PRO 266 HG3 0.00 0.07 -0.31 -0.04 2.03 1.75 1ngsA1 PRO 266 HD2 -0.04 0.07 0.08 -0.04 3.68 3.75 1ngsA1 PRO 266 HD3 -0.06 0.13 0.07 -0.04 3.65 3.75 1ngsA1 LEU 267 H -0.01 0.06 0.10 -0.55 8.37 7.97 1ngsA1 LEU 267 HA -0.00 0.03 0.39 -0.75 4.35 4.02 1ngsA1 LEU 267 HB2 -0.02 0.03 -0.03 -0.04 1.64 1.58 1ngsA1 LEU 267 HB3 0.00 -0.09 0.02 -0.04 1.64 1.53 1ngsA1 LEU 267 HG -0.01 0.03 0.08 -0.04 1.64 1.70 1ngsA1 LEU 267 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 1ngsA1 LEU 267 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1ngsA1 LYS 268 H 0.02 0.04 0.14 -0.55 8.42 8.07 1ngsA1 LYS 268 HA -0.01 0.20 0.53 -0.75 4.32 4.29 1ngsA1 LYS 268 HB2 0.04 -0.08 0.15 -0.04 1.87 1.94 1ngsA1 LYS 268 HB3 0.01 -0.07 0.05 -0.04 1.79 1.74 1ngsA1 LYS 268 HG2 -0.02 0.06 0.05 -0.04 1.46 1.51 1ngsA1 LYS 268 HG3 -0.01 0.00 0.04 -0.04 1.46 1.46 1ngsA1 LYS 268 HD2 -0.01 -0.07 0.07 -0.04 1.69 1.64 1ngsA1 LYS 268 HD3 -0.02 0.13 0.01 -0.04 1.68 1.76 1ngsA1 LYS 268 HE2 -0.02 0.06 0.01 -0.04 2.99 3.00 1ngsA1 LYS 268 HE3 -0.04 0.02 0.00 -0.04 2.99 2.93 1ngsA1 ALA 269 H -0.00 0.24 0.17 -0.55 8.40 8.26 1ngsA1 ALA 269 HA -0.01 0.13 0.28 -0.75 4.34 3.99 1ngsA1 ALA 269 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 1ngsA1 ASP 270 H -0.01 0.11 -0.15 -0.55 8.40 7.80 1ngsA1 ASP 270 HA -0.02 0.13 0.53 -0.75 4.63 4.51 1ngsA1 ASP 270 HB2 -0.01 -0.01 0.05 -0.04 2.71 2.70 1ngsA1 ASP 270 HB3 -0.02 0.05 0.07 -0.04 2.70 2.76 1ngsA1 ASP 271 H -0.01 0.20 -0.22 -0.55 8.40 7.83 1ngsA1 ASP 271 HA -0.07 0.03 0.42 -0.75 4.63 4.26 1ngsA1 ASP 271 HB2 0.02 -0.05 0.13 -0.04 2.71 2.76 1ngsA1 ASP 271 HB3 0.00 0.31 0.16 -0.04 2.70 3.12 1ngsA1 VAL 272 H -0.03 0.39 -0.30 -0.55 8.24 7.75 1ngsA1 VAL 272 HA -0.07 0.01 0.33 -0.75 4.13 3.65 1ngsA1 VAL 272 HB -0.03 0.18 0.08 -0.04 2.12 2.30 1ngsA1 VAL 272 HG13 -0.05 0.01 -0.12 -0.04 0.97 0.77 1ngsA1 VAL 272 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.69 1ngsA1 LYS 273 H -0.04 0.40 -0.16 -0.55 8.42 8.06 1ngsA1 LYS 273 HA -0.03 0.08 0.40 -0.75 4.32 4.02 1ngsA1 LYS 273 HB2 -0.03 0.07 0.22 -0.04 1.87 2.09 1ngsA1 LYS 273 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.71 1ngsA1 LYS 273 HG2 -0.01 0.18 0.07 -0.04 1.46 1.66 1ngsA1 LYS 273 HG3 -0.02 0.16 0.11 -0.04 1.46 1.67 1ngsA1 LYS 273 HD2 -0.01 -0.09 0.02 -0.04 1.69 1.57 1ngsA1 LYS 273 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1ngsA1 LYS 273 HE2 -0.00 0.06 -0.04 -0.04 2.99 2.97 1ngsA1 LYS 273 HE3 -0.00 -0.02 -0.10 -0.04 2.99 2.83 1ngsA1 GLN 274 H -0.07 0.52 -0.08 -0.55 8.47 8.29 1ngsA1 GLN 274 HA -0.08 0.00 0.40 -0.75 4.36 3.94 1ngsA1 GLN 274 HB2 -0.10 -0.03 0.10 -0.04 2.15 2.08 1ngsA1 GLN 274 HB3 -0.07 -0.02 0.13 -0.04 2.02 2.01 1ngsA1 GLN 274 HG2 -0.10 -0.12 0.06 -0.04 2.40 2.20 1ngsA1 GLN 274 HG3 -0.10 0.23 0.25 -0.04 2.39 2.72 1ngsA1 GLN 274 HE21 -0.19 0.31 0.11 -0.04 6.97 7.16 1ngsA1 GLN 274 HE22 -0.14 0.13 0.18 -0.04 7.69 7.82 1ngsA1 LEU 275 H -0.15 0.38 -0.36 -0.55 8.37 7.69 1ngsA1 LEU 275 HA -0.48 0.05 0.36 -0.75 4.35 3.52 1ngsA1 LEU 275 HB2 -0.19 0.10 0.10 -0.04 1.64 1.60 1ngsA1 LEU 275 HB3 -0.19 0.10 0.12 -0.04 1.64 1.63 1ngsA1 LEU 275 HG -0.57 -0.01 -0.07 -0.04 1.64 0.96 1ngsA1 LEU 275 HD13 -0.09 -0.02 -0.18 -0.04 0.93 0.60 1ngsA1 LEU 275 HD23 -0.05 -0.00 -0.18 -0.04 0.89 0.61 1ngsA1 LYS 276 H -0.11 0.60 -0.03 -0.55 8.42 8.32 1ngsA1 LYS 276 HA 0.00 -0.02 0.31 -0.75 4.32 3.86 1ngsA1 LYS 276 HB2 0.01 0.07 0.09 -0.04 1.87 2.00 1ngsA1 LYS 276 HB3 0.12 -0.08 -0.37 -0.04 1.79 1.42 1ngsA1 LYS 276 HG2 -0.04 -0.08 -0.04 -0.04 1.46 1.26 1ngsA1 LYS 276 HG3 -0.06 0.12 0.06 -0.04 1.46 1.54 1ngsA1 LYS 276 HD2 -0.01 0.01 -0.11 -0.04 1.69 1.53 1ngsA1 LYS 276 HD3 0.04 0.11 -0.12 -0.04 1.68 1.66 1ngsA1 LYS 276 HE2 -0.06 -0.08 -0.01 -0.04 2.99 2.81 1ngsA1 LYS 276 HE3 -0.07 -0.07 -0.06 -0.04 2.99 2.75 1ngsA1 SER 277 H -0.03 0.57 -0.07 -0.55 8.46 8.38 1ngsA1 SER 277 HA 0.04 0.12 0.37 -0.75 4.49 4.28 1ngsA1 SER 277 HB2 -0.05 0.07 0.17 -0.04 3.95 4.10 1ngsA1 SER 277 HB3 -0.01 -0.07 0.01 -0.04 3.93 3.82 1ngsA1 LYS 278 H -0.13 0.68 -0.06 -0.55 8.42 8.36 1ngsA1 LYS 278 HA -0.03 -0.06 0.42 -0.75 4.32 3.89 1ngsA1 LYS 278 HB2 -0.20 0.01 0.18 -0.04 1.87 1.82 1ngsA1 LYS 278 HB3 -0.49 0.16 0.21 -0.04 1.79 1.63 1ngsA1 LYS 278 HG2 0.01 -0.00 -0.13 -0.04 1.46 1.30 1ngsA1 LYS 278 HG3 -0.06 -0.08 0.08 -0.04 1.46 1.36 1ngsA1 LYS 278 HD2 -0.43 0.03 0.05 -0.04 1.69 1.30 1ngsA1 LYS 278 HD3 -0.11 -0.09 0.02 -0.04 1.68 1.46 1ngsA1 LYS 278 HE2 -0.14 -0.07 0.02 -0.04 2.99 2.77 1ngsA1 LYS 278 HE3 -0.23 0.08 0.00 -0.04 2.99 2.80 1ngsA1 PHE 279 H -0.01 0.54 -0.30 -0.55 8.34 8.02 1ngsA1 PHE 279 HA 0.06 0.02 0.58 -0.75 4.62 4.53 1ngsA1 PHE 279 HB2 -0.01 0.13 0.13 -0.04 3.15 3.35 1ngsA1 PHE 279 HB3 0.02 -0.12 0.16 -0.04 3.06 3.08 1ngsA1 PHE 279 HD2 -0.08 0.01 -0.12 -0.04 7.28 7.04 1ngsA1 PHE 279 HE2 0.00 -0.05 -0.03 -0.04 7.38 7.26 1ngsA1 PHE 279 HZ 0.08 0.03 -0.01 -0.04 7.32 7.38 1ngsA1 GLY 280 H 0.17 0.69 -0.35 -0.55 8.43 8.39 1ngsA1 GLY 280 HA2 0.08 0.01 0.31 -0.51 4.01 3.89 1ngsA1 GLY 280 HA3 0.10 -0.02 0.50 -0.51 4.01 4.08 1ngsA1 PHE 281 H 0.36 0.71 -0.13 -0.55 8.34 8.73 1ngsA1 PHE 281 HA 0.02 0.11 0.78 -0.75 4.62 4.78 1ngsA1 PHE 281 HB2 0.05 0.04 -0.02 -0.04 3.15 3.18 1ngsA1 PHE 281 HB3 0.02 0.00 -0.11 -0.04 3.06 2.93 1ngsA1 PHE 281 HD2 0.05 0.05 -0.27 -0.04 7.28 7.07 1ngsA1 PHE 281 HE2 -0.02 0.07 -0.03 -0.04 7.38 7.35 1ngsA1 PHE 281 HZ -0.05 -0.04 -0.03 -0.04 7.32 7.16 1ngsA1 ASN 282 H 0.05 0.12 0.08 -0.55 8.53 8.23 1ngsA1 ASN 282 HA 0.04 0.16 0.52 -0.75 4.76 4.72 1ngsA1 ASN 282 HB2 0.00 0.06 0.09 -0.04 2.88 3.00 1ngsA1 ASN 282 HB3 0.04 -0.01 0.17 -0.04 2.79 2.95 1ngsA1 ASN 282 HD21 0.02 0.04 -0.07 -0.04 7.03 6.97 1ngsA1 ASN 282 HD22 0.01 0.04 -0.03 -0.04 7.74 7.72 1ngsA1 PRO 283 HA 0.02 0.10 0.35 -0.51 4.44 4.40 1ngsA1 PRO 283 HB2 0.00 -0.02 0.05 -0.04 2.28 2.27 1ngsA1 PRO 283 HB3 -0.00 0.19 0.21 -0.04 2.02 2.37 1ngsA1 PRO 283 HG2 0.01 -0.02 0.05 -0.04 2.03 2.03 1ngsA1 PRO 283 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 1ngsA1 PRO 283 HD2 0.02 0.02 0.28 -0.04 3.68 3.95 1ngsA1 PRO 283 HD3 0.03 0.35 0.28 -0.04 3.65 4.26 1ngsA1 ASP 284 H 0.03 -0.02 -0.63 -0.55 8.40 7.22 1ngsA1 ASP 284 HA 0.02 0.20 0.77 -0.75 4.63 4.86 1ngsA1 ASP 284 HB2 0.02 -0.02 -0.04 -0.04 2.71 2.63 1ngsA1 ASP 284 HB3 0.02 0.01 0.07 -0.04 2.70 2.77 1ngsA1 LYS 285 H 0.05 0.48 -0.05 -0.55 8.42 8.34 1ngsA1 LYS 285 HA 0.06 0.23 1.05 -0.75 4.32 4.90 1ngsA1 LYS 285 HB2 0.07 -0.02 0.05 -0.04 1.87 1.92 1ngsA1 LYS 285 HB3 0.07 0.03 -0.00 -0.04 1.79 1.85 1ngsA1 LYS 285 HG2 0.04 0.12 -0.21 -0.04 1.46 1.38 1ngsA1 LYS 285 HG3 0.04 -0.09 -0.13 -0.04 1.46 1.24 1ngsA1 LYS 285 HD2 0.05 0.05 -0.01 -0.04 1.69 1.74 1ngsA1 LYS 285 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 1ngsA1 LYS 285 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1ngsA1 LYS 285 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.94 1ngsA1 SER 286 H 0.11 0.21 0.11 -0.55 8.46 8.34 1ngsA1 SER 286 HA 0.02 0.16 0.86 -0.75 4.49 4.77 1ngsA1 SER 286 HB2 0.08 0.03 -0.02 -0.04 3.95 4.01 1ngsA1 SER 286 HB3 -0.01 0.07 -0.06 -0.04 3.93 3.88 1ngsA1 PHE 287 H -0.21 0.16 0.10 -0.55 8.34 7.83 1ngsA1 PHE 287 HA 0.02 0.04 0.27 -0.75 4.62 4.21 1ngsA1 PHE 287 HB2 0.02 0.19 -0.03 -0.04 3.15 3.29 1ngsA1 PHE 287 HB3 0.01 -0.04 0.15 -0.04 3.06 3.15 1ngsA1 PHE 287 HD2 -0.00 -0.04 -0.19 -0.04 7.28 7.01 1ngsA1 PHE 287 HE2 0.00 0.03 -0.15 -0.04 7.38 7.21 1ngsA1 PHE 287 HZ 0.02 0.11 -0.15 -0.04 7.32 7.26 1ngsA1 VAL 288 H 0.10 0.08 -0.15 -0.55 8.24 7.72 1ngsA1 VAL 288 HA 0.14 0.17 0.69 -0.75 4.13 4.38 1ngsA1 VAL 288 HB 0.25 -0.00 -0.01 -0.04 2.12 2.31 1ngsA1 VAL 288 HG13 0.07 -0.01 -0.24 -0.04 0.97 0.75 1ngsA1 VAL 288 HG23 0.11 -0.01 -0.29 -0.04 0.95 0.73 1ngsA1 VAL 289 H 0.10 0.22 0.05 -0.55 8.24 8.06 1ngsA1 VAL 289 HA 0.01 0.25 0.97 -0.75 4.13 4.61 1ngsA1 VAL 289 HB -0.13 -0.02 0.10 -0.04 2.12 2.03 1ngsA1 VAL 289 HG13 -0.61 0.02 -0.08 -0.04 0.97 0.26 1ngsA1 VAL 289 HG23 0.17 0.03 -0.27 -0.04 0.95 0.85 1ngsA1 PRO 290 HA -0.03 0.04 0.49 -0.51 4.44 4.43 1ngsA1 PRO 290 HB2 -0.05 -0.12 0.05 -0.04 2.28 2.11 1ngsA1 PRO 290 HB3 -0.07 0.05 0.09 -0.04 2.02 2.04 1ngsA1 PRO 290 HG2 0.04 0.10 0.05 -0.04 2.03 2.18 1ngsA1 PRO 290 HG3 -0.12 0.08 0.02 -0.04 2.03 1.97 1ngsA1 PRO 290 HD2 0.03 0.09 0.19 -0.04 3.68 3.95 1ngsA1 PRO 290 HD3 0.18 0.33 0.02 -0.04 3.65 4.14 1ngsA1 GLN 291 H 0.01 0.18 0.23 -0.55 8.47 8.35 1ngsA1 GLN 291 HA 0.17 0.14 0.40 -0.75 4.36 4.31 1ngsA1 GLN 291 HB2 0.07 0.06 0.19 -0.04 2.15 2.44 1ngsA1 GLN 291 HB3 0.04 -0.04 0.13 -0.04 2.02 2.11 1ngsA1 GLN 291 HG2 0.06 0.03 0.02 -0.04 2.40 2.48 1ngsA1 GLN 291 HG3 0.08 -0.03 -0.09 -0.04 2.39 2.31 1ngsA1 GLN 291 HE21 0.12 0.07 0.02 -0.04 6.97 7.14 1ngsA1 GLN 291 HE22 0.12 -0.03 0.01 -0.04 7.69 7.74 1ngsA1 GLU 292 H -0.01 0.08 -0.23 -0.55 8.60 7.90 1ngsA1 GLU 292 HA 0.02 0.07 0.30 -0.75 4.29 3.93 1ngsA1 GLU 292 HB2 -0.04 0.00 -0.01 -0.04 2.09 2.00 1ngsA1 GLU 292 HB3 -0.04 0.02 0.00 -0.04 1.99 1.93 1ngsA1 GLU 292 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 1ngsA1 GLU 292 HG3 -0.00 0.04 0.03 -0.04 2.34 2.36 1ngsA1 VAL 293 H -0.06 0.47 -0.43 -0.55 8.24 7.66 1ngsA1 VAL 293 HA -0.10 0.06 0.62 -0.75 4.13 3.96 1ngsA1 VAL 293 HB -0.15 0.12 0.07 -0.04 2.12 2.11 1ngsA1 VAL 293 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.93 1ngsA1 VAL 293 HG23 -0.07 -0.02 -0.06 -0.04 0.95 0.76 1ngsA1 TYR 294 H -0.04 0.29 -0.02 -0.55 8.29 7.98 1ngsA1 TYR 294 HA 0.11 0.17 0.39 -0.75 4.56 4.49 1ngsA1 TYR 294 HB2 0.04 0.03 0.19 -0.04 3.06 3.28 1ngsA1 TYR 294 HB3 0.04 0.01 0.02 -0.04 2.98 3.01 1ngsA1 TYR 294 HD2 0.03 0.05 0.05 -0.04 7.15 7.24 1ngsA1 TYR 294 HE2 -0.13 0.03 -0.04 -0.04 6.85 6.67 1ngsA1 ASP 295 H 0.14 0.55 -0.12 -0.55 8.40 8.43 1ngsA1 ASP 295 HA 0.09 0.05 0.43 -0.75 4.63 4.45 1ngsA1 ASP 295 HB2 0.07 0.05 0.03 -0.04 2.71 2.82 1ngsA1 ASP 295 HB3 0.06 -0.02 -0.01 -0.04 2.70 2.69 1ngsA1 HIS 296 H 0.11 0.36 -0.33 -0.55 8.41 8.00 1ngsA1 HIS 296 HA -0.02 0.01 0.53 -0.75 4.63 4.39 1ngsA1 HIS 296 HB2 -0.10 0.09 0.19 -0.04 3.26 3.41 1ngsA1 HIS 296 HB3 -0.31 0.11 0.20 -0.04 3.20 3.15 1ngsA1 HIS 296 HD2 -0.02 -0.02 0.02 -0.04 6.97 6.91 1ngsA1 HIS 296 HE1 0.13 0.03 -0.06 -0.04 7.75 7.79 1ngsA1 TYR 297 H 0.04 0.57 0.03 -0.55 8.29 8.37 1ngsA1 TYR 297 HA -0.02 0.02 0.52 -0.75 4.56 4.33 1ngsA1 TYR 297 HB2 0.12 0.18 0.13 -0.04 3.06 3.45 1ngsA1 TYR 297 HB3 0.09 0.02 0.03 -0.04 2.98 3.08 1ngsA1 TYR 297 HD2 0.08 0.05 -0.07 -0.04 7.15 7.17 1ngsA1 TYR 297 HE2 0.07 -0.01 -0.06 -0.04 6.85 6.81 1ngsA1 GLN 298 H 0.14 0.43 -0.30 -0.55 8.47 8.20 1ngsA1 GLN 298 HA 0.07 0.02 0.46 -0.75 4.36 4.15 1ngsA1 GLN 298 HB2 0.08 0.12 0.16 -0.04 2.15 2.46 1ngsA1 GLN 298 HB3 0.06 0.09 0.20 -0.04 2.02 2.33 1ngsA1 GLN 298 HG2 0.02 -0.05 0.01 -0.04 2.40 2.35 1ngsA1 GLN 298 HG3 0.02 -0.03 -0.13 -0.04 2.39 2.20 1ngsA1 GLN 298 HE21 -0.01 0.02 0.02 -0.04 6.97 6.97 1ngsA1 GLN 298 HE22 0.03 0.07 0.04 -0.04 7.69 7.79 1ngsA1 LYS 299 H 0.01 0.39 -0.17 -0.55 8.42 8.09 1ngsA1 LYS 299 HA 0.00 0.04 0.48 -0.75 4.32 4.08 1ngsA1 LYS 299 HB2 0.00 -0.06 0.09 -0.04 1.87 1.85 1ngsA1 LYS 299 HB3 0.01 0.07 0.17 -0.04 1.79 2.00 1ngsA1 LYS 299 HG2 -0.07 0.06 0.11 -0.04 1.46 1.52 1ngsA1 LYS 299 HG3 -0.05 0.07 -0.45 -0.04 1.46 0.99 1ngsA1 LYS 299 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1ngsA1 LYS 299 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 1ngsA1 LYS 299 HE2 0.03 -0.07 -0.01 -0.04 2.99 2.90 1ngsA1 LYS 299 HE3 0.04 -0.03 -0.00 -0.04 2.99 2.95 1ngsA1 THR 300 H -0.10 0.53 0.03 -0.55 8.28 8.20 1ngsA1 THR 300 HA -0.05 0.06 0.63 -0.75 4.39 4.28 1ngsA1 THR 300 HB -0.08 -0.02 0.07 -0.04 4.32 4.25 1ngsA1 THR 300 HG23 -0.05 0.01 0.06 -0.04 1.22 1.21 1ngsA1 ILE 301 H 0.06 0.37 -0.10 -0.55 8.25 8.03 1ngsA1 ILE 301 HA 0.05 0.27 1.11 -0.75 4.18 4.86 1ngsA1 ILE 301 HB 0.14 0.02 0.23 -0.04 1.89 2.24 1ngsA1 ILE 301 HG12 0.09 0.26 -0.02 -0.04 1.49 1.78 1ngsA1 ILE 301 HG13 0.13 -0.16 -0.38 -0.04 1.21 0.76 1ngsA1 ILE 301 HG23 0.08 0.01 -0.07 -0.04 0.93 0.90 1ngsA1 ILE 301 HD13 0.21 -0.06 -0.18 -0.04 0.88 0.81 1ngsA1 LEU 302 H 0.06 0.39 0.26 -0.55 8.37 8.54 1ngsA1 LEU 302 HA -0.02 0.03 0.46 -0.75 4.35 4.06 1ngsA1 LEU 302 HB2 0.02 0.10 0.22 -0.04 1.64 1.94 1ngsA1 LEU 302 HB3 0.01 -0.02 0.31 -0.04 1.64 1.90 1ngsA1 LEU 302 HG -0.03 -0.07 0.03 -0.04 1.64 1.53 1ngsA1 LEU 302 HD13 -0.07 -0.03 0.04 -0.04 0.93 0.83 1ngsA1 LEU 302 HD23 -0.05 0.06 0.09 -0.04 0.89 0.94 1ngsA1 LYS 303 H 0.00 0.66 0.15 -0.55 8.42 8.69 1ngsA1 LYS 303 HA -0.03 -0.03 0.50 -0.75 4.32 4.01 1ngsA1 LYS 303 HB2 -0.00 0.15 0.13 -0.04 1.87 2.12 1ngsA1 LYS 303 HB3 -0.01 -0.06 0.01 -0.04 1.79 1.69 1ngsA1 LYS 303 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 1ngsA1 LYS 303 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 1ngsA1 LYS 303 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 1ngsA1 LYS 303 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 1ngsA1 LYS 303 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1ngsA1 LYS 303 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.93 1ngsA1 PRO 304 HA 0.00 -0.02 0.56 -0.51 4.44 4.47 1ngsA1 PRO 304 HB2 0.03 0.18 0.06 -0.04 2.28 2.50 1ngsA1 PRO 304 HB3 0.02 -0.06 0.10 -0.04 2.02 2.04 1ngsA1 PRO 304 HG2 0.01 0.18 0.01 -0.04 2.03 2.19 1ngsA1 PRO 304 HG3 0.01 -0.10 0.05 -0.04 2.03 1.95 1ngsA1 PRO 304 HD2 0.01 0.05 -0.63 -0.04 3.68 3.07 1ngsA1 PRO 304 HD3 0.00 0.08 -0.01 -0.04 3.65 3.69 1ngsA1 GLY 305 H 0.01 0.75 -0.15 -0.55 8.43 8.50 1ngsA1 GLY 305 HA2 0.05 -0.08 0.30 -0.51 4.01 3.77 1ngsA1 GLY 305 HA3 0.01 0.42 0.39 -0.51 4.01 4.32 1ngsA1 VAL 306 H -0.06 0.70 0.08 -0.55 8.24 8.41 1ngsA1 VAL 306 HA -0.18 -0.03 0.45 -0.75 4.13 3.61 1ngsA1 VAL 306 HB -0.06 0.09 0.16 -0.04 2.12 2.26 1ngsA1 VAL 306 HG13 -0.08 -0.03 -0.09 -0.04 0.97 0.73 1ngsA1 VAL 306 HG23 -0.08 0.09 0.08 -0.04 0.95 1.01 1ngsA1 GLU 307 H -0.06 0.57 -0.23 -0.55 8.60 8.34 1ngsA1 GLU 307 HA -0.05 -0.06 0.44 -0.75 4.29 3.86 1ngsA1 GLU 307 HB2 -0.02 -0.00 0.16 -0.04 2.09 2.18 1ngsA1 GLU 307 HB3 -0.01 0.28 0.27 -0.04 1.99 2.49 1ngsA1 GLU 307 HG2 0.00 -0.05 -0.13 -0.04 2.34 2.12 1ngsA1 GLU 307 HG3 -0.01 -0.07 0.05 -0.04 2.34 2.26 1ngsA1 ALA 308 H -0.06 0.67 -0.06 -0.55 8.40 8.41 1ngsA1 ALA 308 HA 0.06 -0.04 0.41 -0.75 4.34 4.01 1ngsA1 ALA 308 HB3 0.17 0.04 0.07 -0.04 1.41 1.66 1ngsA1 ASN 309 H -0.53 0.68 -0.12 -0.55 8.53 8.01 1ngsA1 ASN 309 HA -1.79 -0.01 0.40 -0.75 4.76 2.61 1ngsA1 ASN 309 HB2 -1.09 0.05 0.11 -0.04 2.88 1.91 1ngsA1 ASN 309 HB3 -0.51 0.13 0.13 -0.04 2.79 2.49 1ngsA1 ASN 309 HD21 -0.52 -0.01 0.05 -0.04 7.03 6.51 1ngsA1 ASN 309 HD22 -0.84 -0.05 0.24 -0.04 7.74 7.05 1ngsA1 ASN 310 H -0.19 0.47 -0.32 -0.55 8.53 7.94 1ngsA1 ASN 310 HA -0.05 0.02 0.50 -0.75 4.76 4.48 1ngsA1 ASN 310 HB2 -0.08 0.14 0.14 -0.04 2.88 3.04 1ngsA1 ASN 310 HB3 -0.03 0.03 0.10 -0.04 2.79 2.85 1ngsA1 ASN 310 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 1ngsA1 ASN 310 HD22 -0.01 0.01 -0.06 -0.04 7.74 7.63 1ngsA1 LYS 311 H 0.01 0.56 0.02 -0.55 8.42 8.45 1ngsA1 LYS 311 HA 0.04 -0.03 0.40 -0.75 4.32 3.97 1ngsA1 LYS 311 HB2 0.15 0.12 0.13 -0.04 1.87 2.23 1ngsA1 LYS 311 HB3 0.07 -0.07 0.06 -0.04 1.79 1.81 1ngsA1 LYS 311 HG2 0.03 0.29 0.15 -0.04 1.46 1.89 1ngsA1 LYS 311 HG3 0.07 -0.01 0.04 -0.04 1.46 1.52 1ngsA1 LYS 311 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 1ngsA1 LYS 311 HD3 0.03 -0.06 0.04 -0.04 1.68 1.65 1ngsA1 LYS 311 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 1ngsA1 LYS 311 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1ngsA1 TRP 312 H 0.28 0.67 -0.11 -0.55 7.97 8.26 1ngsA1 TRP 312 HA 0.18 -0.01 0.36 -0.75 4.62 4.40 1ngsA1 TRP 312 HB2 0.53 0.08 0.12 -0.04 3.23 3.91 1ngsA1 TRP 312 HB3 0.19 0.09 0.14 -0.04 3.23 3.62 1ngsA1 TRP 312 HD1 0.22 0.03 0.03 -0.04 7.22 7.46 1ngsA1 TRP 312 HE1 -0.02 0.55 0.20 -0.04 10.20 10.90 1ngsA1 TRP 312 HE3 0.16 0.09 -0.23 -0.04 7.59 7.57 1ngsA1 TRP 312 HZ2 -0.32 0.06 -0.01 -0.04 7.44 7.13 1ngsA1 TRP 312 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.07 1ngsA1 TRP 312 HH2 -0.72 0.04 -0.01 -0.04 7.19 6.45 1ngsA1 ASN 313 H 0.25 0.48 -0.28 -0.55 8.53 8.44 1ngsA1 ASN 313 HA 0.19 0.01 0.40 -0.75 4.76 4.61 1ngsA1 ASN 313 HB2 0.10 0.17 0.17 -0.04 2.88 3.28 1ngsA1 ASN 313 HB3 0.13 -0.09 0.01 -0.04 2.79 2.80 1ngsA1 ASN 313 HD21 0.32 0.00 0.02 -0.04 7.03 7.33 1ngsA1 ASN 313 HD22 0.39 -0.04 0.06 -0.04 7.74 8.11 1ngsA1 LYS 314 H 0.04 0.50 -0.15 -0.55 8.42 8.25 1ngsA1 LYS 314 HA 0.02 0.02 0.58 -0.75 4.32 4.19 1ngsA1 LYS 314 HB2 0.01 -0.08 0.08 -0.04 1.87 1.84 1ngsA1 LYS 314 HB3 0.02 0.02 0.13 -0.04 1.79 1.92 1ngsA1 LYS 314 HG2 0.02 -0.08 0.14 -0.04 1.46 1.49 1ngsA1 LYS 314 HG3 0.02 0.54 0.37 -0.04 1.46 2.34 1ngsA1 LYS 314 HD2 0.01 -0.05 -0.20 -0.04 1.69 1.41 1ngsA1 LYS 314 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.58 1ngsA1 LYS 314 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1ngsA1 LYS 314 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.88 1ngsA1 LEU 315 H -0.03 0.63 0.04 -0.55 8.37 8.47 1ngsA1 LEU 315 HA 0.05 -0.02 0.36 -0.75 4.35 3.99 1ngsA1 LEU 315 HB2 -0.03 -0.02 0.10 -0.04 1.64 1.65 1ngsA1 LEU 315 HB3 -0.16 0.18 0.13 -0.04 1.64 1.75 1ngsA1 LEU 315 HG 0.15 -0.03 -0.21 -0.04 1.64 1.50 1ngsA1 LEU 315 HD13 -0.21 0.01 0.07 -0.04 0.93 0.76 1ngsA1 LEU 315 HD23 -0.03 -0.03 -0.08 -0.04 0.89 0.71 1ngsA1 PHE 316 H -0.21 0.53 -0.27 -0.55 8.34 7.84 1ngsA1 PHE 316 HA -0.24 0.01 0.43 -0.75 4.62 4.07 1ngsA1 PHE 316 HB2 -1.41 0.08 0.10 -0.04 3.15 1.88 1ngsA1 PHE 316 HB3 -0.47 0.08 0.14 -0.04 3.06 2.77 1ngsA1 PHE 316 HD2 -0.20 -0.00 -0.00 -0.04 7.28 7.04 1ngsA1 PHE 316 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.30 1ngsA1 PHE 316 HZ 0.03 0.03 -0.07 -0.04 7.32 7.27 1ngsA1 SER 317 H -0.04 0.51 -0.16 -0.55 8.46 8.23 1ngsA1 SER 317 HA -0.24 -0.00 0.34 -0.75 4.49 3.84 1ngsA1 SER 317 HB2 -0.02 0.10 0.19 -0.04 3.95 4.18 1ngsA1 SER 317 HB3 -0.04 -0.09 0.06 -0.04 3.93 3.82 1ngsA1 GLU 318 H 0.05 0.52 -0.26 -0.55 8.60 8.36 1ngsA1 GLU 318 HA 0.03 -0.01 0.42 -0.75 4.29 3.98 1ngsA1 GLU 318 HB2 0.21 0.14 0.17 -0.04 2.09 2.56 1ngsA1 GLU 318 HB3 0.52 -0.00 -0.08 -0.04 1.99 2.39 1ngsA1 GLU 318 HG2 0.11 -0.02 -0.00 -0.04 2.34 2.38 1ngsA1 GLU 318 HG3 0.09 -0.06 0.04 -0.04 2.34 2.37 1ngsA1 TYR 319 H 0.22 0.58 -0.11 -0.55 8.29 8.43 1ngsA1 TYR 319 HA -0.58 -0.05 0.45 -0.75 4.56 3.63 1ngsA1 TYR 319 HB2 0.06 0.04 0.13 -0.04 3.06 3.25 1ngsA1 TYR 319 HB3 -0.11 0.22 0.23 -0.04 2.98 3.27 1ngsA1 TYR 319 HD2 -0.26 -0.02 -0.10 -0.04 7.15 6.73 1ngsA1 TYR 319 HE2 -0.15 0.03 -0.12 -0.04 6.85 6.57 1ngsA1 GLN 320 H -0.17 0.56 -0.18 -0.55 8.47 8.14 1ngsA1 GLN 320 HA -0.10 0.01 0.35 -0.75 4.36 3.87 1ngsA1 GLN 320 HB2 -0.21 0.19 0.01 -0.04 2.15 2.10 1ngsA1 GLN 320 HB3 -0.16 -0.07 -0.01 -0.04 2.02 1.74 1ngsA1 GLN 320 HG2 -0.45 -0.08 -0.00 -0.04 2.40 1.83 1ngsA1 GLN 320 HG3 -0.88 0.29 0.01 -0.04 2.39 1.77 1ngsA1 GLN 320 HE21 -0.07 -0.03 -0.05 -0.04 6.97 6.79 1ngsA1 GLN 320 HE22 -0.11 -0.02 -0.12 -0.04 7.69 7.39 1ngsA1 LYS 321 H -0.13 0.32 -0.63 -0.55 8.42 7.43 1ngsA1 LYS 321 HA -0.11 0.03 0.63 -0.75 4.32 4.12 1ngsA1 LYS 321 HB2 -0.09 0.28 0.24 -0.04 1.87 2.26 1ngsA1 LYS 321 HB3 -0.09 -0.11 -0.00 -0.04 1.79 1.54 1ngsA1 LYS 321 HG2 -0.06 -0.07 0.02 -0.04 1.46 1.30 1ngsA1 LYS 321 HG3 -0.06 0.30 0.09 -0.04 1.46 1.74 1ngsA1 LYS 321 HD2 -0.02 -0.00 0.04 -0.04 1.69 1.67 1ngsA1 LYS 321 HD3 -0.04 -0.06 0.01 -0.04 1.68 1.54 1ngsA1 LYS 321 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.84 1ngsA1 LYS 321 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.88 1ngsA1 LYS 322 H -0.30 0.47 0.08 -0.55 8.42 8.11 1ngsA1 LYS 322 HA -0.40 0.00 0.50 -0.75 4.32 3.67 1ngsA1 LYS 322 HB2 -0.86 0.06 0.15 -0.04 1.87 1.18 1ngsA1 LYS 322 HB3 -1.73 -0.03 -0.10 -0.04 1.79 -0.11 1ngsA1 LYS 322 HG2 -0.19 -0.03 0.02 -0.04 1.46 1.23 1ngsA1 LYS 322 HG3 -0.06 -0.01 -0.02 -0.04 1.46 1.33 1ngsA1 LYS 322 HD2 -0.34 0.01 0.01 -0.04 1.69 1.33 1ngsA1 LYS 322 HD3 -0.31 -0.02 0.05 -0.04 1.68 1.37 1ngsA1 LYS 322 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.89 1ngsA1 LYS 322 HE3 0.08 0.01 -0.00 -0.04 2.99 3.04 1ngsA1 PHE 323 H -0.45 0.85 -0.05 -0.55 8.34 8.13 1ngsA1 PHE 323 HA -0.22 0.13 0.82 -0.75 4.62 4.60 1ngsA1 PHE 323 HB2 -0.80 -0.01 0.22 -0.04 3.15 2.51 1ngsA1 PHE 323 HB3 -0.30 -0.09 0.13 -0.04 3.06 2.76 1ngsA1 PHE 323 HD2 -0.90 0.04 0.07 -0.04 7.28 6.45 1ngsA1 PHE 323 HE2 -0.75 -0.03 -0.02 -0.04 7.38 6.54 1ngsA1 PHE 323 HZ -0.02 0.02 -0.03 -0.04 7.32 7.24 1ngsA1 PRO 324 HA -0.05 0.24 0.53 -0.51 4.44 4.64 1ngsA1 PRO 324 HB2 -0.03 -0.03 0.02 -0.04 2.28 2.20 1ngsA1 PRO 324 HB3 -0.06 0.14 0.11 -0.04 2.02 2.17 1ngsA1 PRO 324 HG2 -0.04 -0.11 0.11 -0.04 2.03 1.95 1ngsA1 PRO 324 HG3 -0.07 0.06 0.06 -0.04 2.03 2.03 1ngsA1 PRO 324 HD2 -0.12 0.14 0.06 -0.04 3.68 3.72 1ngsA1 PRO 324 HD3 -0.16 0.37 -0.36 -0.04 3.65 3.46 1ngsA1 GLU 325 H 0.01 0.14 -0.06 -0.55 8.60 8.15 1ngsA1 GLU 325 HA 0.03 0.09 0.43 -0.75 4.29 4.09 1ngsA1 GLU 325 HB2 0.05 0.09 -0.02 -0.04 2.09 2.17 1ngsA1 GLU 325 HB3 0.03 0.03 0.09 -0.04 1.99 2.09 1ngsA1 GLU 325 HG2 0.03 -0.08 0.10 -0.04 2.34 2.36 1ngsA1 GLU 325 HG3 0.03 0.06 0.06 -0.04 2.34 2.44 1ngsA1 LEU 326 H 0.09 0.08 -0.11 -0.55 8.37 7.88 1ngsA1 LEU 326 HA 0.26 0.09 0.43 -0.75 4.35 4.37 1ngsA1 LEU 326 HB2 0.09 -0.00 0.10 -0.04 1.64 1.79 1ngsA1 LEU 326 HB3 0.47 0.08 -0.00 -0.04 1.64 2.15 1ngsA1 LEU 326 HG -0.00 0.07 0.06 -0.04 1.64 1.73 1ngsA1 LEU 326 HD13 -0.00 0.03 0.06 -0.04 0.93 0.98 1ngsA1 LEU 326 HD23 0.05 -0.04 0.01 -0.04 0.89 0.88 1ngsA1 GLY 327 H 0.11 0.56 -0.14 -0.55 8.43 8.41 1ngsA1 GLY 327 HA2 0.38 0.02 0.40 -0.51 4.01 4.30 1ngsA1 GLY 327 HA3 0.09 0.10 0.30 -0.51 4.01 3.98 1ngsA1 ALA 328 H 0.07 0.54 -0.19 -0.55 8.40 8.27 1ngsA1 ALA 328 HA 0.05 -0.01 0.37 -0.75 4.34 4.00 1ngsA1 ALA 328 HB3 0.04 0.03 0.14 -0.04 1.41 1.57 1ngsA1 GLU 329 H 0.11 0.42 -0.22 -0.55 8.60 8.36 1ngsA1 GLU 329 HA 0.06 0.01 0.47 -0.75 4.29 4.08 1ngsA1 GLU 329 HB2 0.13 0.08 0.16 -0.04 2.09 2.42 1ngsA1 GLU 329 HB3 0.24 0.13 0.21 -0.04 1.99 2.53 1ngsA1 GLU 329 HG2 0.17 0.02 -0.12 -0.04 2.34 2.37 1ngsA1 GLU 329 HG3 0.09 -0.03 0.05 -0.04 2.34 2.40 1ngsA1 LEU 330 H 0.08 0.71 0.03 -0.55 8.37 8.64 1ngsA1 LEU 330 HA -0.27 0.05 0.41 -0.75 4.35 3.78 1ngsA1 LEU 330 HB2 -0.64 0.05 0.12 -0.04 1.64 1.13 1ngsA1 LEU 330 HB3 0.16 0.06 0.17 -0.04 1.64 1.99 1ngsA1 LEU 330 HG -0.22 -0.03 -0.11 -0.04 1.64 1.23 1ngsA1 LEU 330 HD13 -0.45 -0.01 0.03 -0.04 0.93 0.46 1ngsA1 LEU 330 HD23 -0.19 -0.01 -0.04 -0.04 0.89 0.61 1ngsA1 ALA 331 H 0.19 0.63 -0.24 -0.55 8.40 8.43 1ngsA1 ALA 331 HA 0.25 -0.02 0.30 -0.75 4.34 4.11 1ngsA1 ALA 331 HB3 0.15 0.02 0.09 -0.04 1.41 1.63 1ngsA1 ARG 332 H 0.06 0.45 -0.26 -0.55 8.46 8.16 1ngsA1 ARG 332 HA 0.03 -0.04 0.41 -0.75 4.34 3.99 1ngsA1 ARG 332 HB2 0.04 0.08 0.16 -0.04 1.90 2.13 1ngsA1 ARG 332 HB3 0.02 0.12 0.16 -0.04 1.80 2.05 1ngsA1 ARG 332 HG2 0.01 0.04 -0.14 -0.04 1.67 1.53 1ngsA1 ARG 332 HG3 0.02 -0.11 -0.06 -0.04 1.67 1.48 1ngsA1 ARG 332 HD2 0.01 -0.11 -0.35 -0.04 3.22 2.73 1ngsA1 ARG 332 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.08 1ngsA1 ARG 333 H -0.02 0.69 0.01 -0.55 8.46 8.58 1ngsA1 ARG 333 HA -0.05 0.11 0.37 -0.75 4.34 4.02 1ngsA1 ARG 333 HB2 -0.11 -0.00 0.15 -0.04 1.90 1.90 1ngsA1 ARG 333 HB3 -0.12 0.19 -0.13 -0.04 1.80 1.69 1ngsA1 ARG 333 HG2 -0.07 -0.01 -0.01 -0.04 1.67 1.53 1ngsA1 ARG 333 HG3 -0.03 0.11 0.03 -0.04 1.67 1.74 1ngsA1 ARG 333 HD2 0.03 -0.11 -0.12 -0.04 3.22 2.98 1ngsA1 ARG 333 HD3 -0.06 -0.08 -0.11 -0.04 3.22 2.93 1ngsA1 LEU 334 H -0.03 0.72 -0.13 -0.55 8.37 8.39 1ngsA1 LEU 334 HA -0.04 -0.06 0.37 -0.75 4.35 3.86 1ngsA1 LEU 334 HB2 0.03 0.10 0.11 -0.04 1.64 1.84 1ngsA1 LEU 334 HB3 -0.00 -0.09 0.06 -0.04 1.64 1.57 1ngsA1 LEU 334 HG -0.10 0.22 0.11 -0.04 1.64 1.83 1ngsA1 LEU 334 HD13 -0.13 -0.04 -0.05 -0.04 0.93 0.67 1ngsA1 LEU 334 HD23 -0.11 -0.03 0.07 -0.04 0.89 0.78 1ngsA1 SER 335 H 0.02 0.33 -0.36 -0.55 8.46 7.91 1ngsA1 SER 335 HA 0.03 0.02 0.64 -0.75 4.49 4.43 1ngsA1 SER 335 HB2 0.03 -0.11 0.12 -0.04 3.95 3.95 1ngsA1 SER 335 HB3 0.05 -0.02 0.11 -0.04 3.93 4.03 1ngsA1 GLY 336 H -0.01 0.38 -0.53 -0.55 8.43 7.73 1ngsA1 GLY 336 HA2 -0.02 0.08 0.31 -0.51 4.01 3.88 1ngsA1 GLY 336 HA3 -0.00 0.00 0.42 -0.51 4.01 3.92 1ngsA1 GLN 337 H -0.01 0.44 -0.01 -0.55 8.47 8.35 1ngsA1 GLN 337 HA -0.00 0.15 0.88 -0.75 4.36 4.63 1ngsA1 GLN 337 HB2 0.01 -0.05 -0.13 -0.04 2.15 1.95 1ngsA1 GLN 337 HB3 0.02 -0.04 0.01 -0.04 2.02 1.97 1ngsA1 GLN 337 HG2 0.02 0.05 -0.20 -0.04 2.40 2.23 1ngsA1 GLN 337 HG3 0.03 -0.11 -0.06 -0.04 2.39 2.21 1ngsA1 GLN 337 HE21 0.03 -0.06 -0.04 -0.04 6.97 6.86 1ngsA1 GLN 337 HE22 0.03 0.01 -0.08 -0.04 7.69 7.61 1ngsA1 LEU 338 H -0.02 0.08 0.12 -0.55 8.37 8.00 1ngsA1 LEU 338 HA -0.17 0.18 0.54 -0.75 4.35 4.14 1ngsA1 LEU 338 HB2 -0.14 -0.01 0.11 -0.04 1.64 1.57 1ngsA1 LEU 338 HB3 -0.28 -0.05 -0.03 -0.04 1.64 1.24 1ngsA1 LEU 338 HG -1.21 -0.11 -0.02 -0.04 1.64 0.26 1ngsA1 LEU 338 HD13 -0.32 0.03 -0.05 -0.04 0.93 0.55 1ngsA1 LEU 338 HD23 -0.39 0.01 -0.12 -0.04 0.89 0.35 1ngsA1 PRO 339 HA 0.04 0.01 0.39 -0.51 4.44 4.37 1ngsA1 PRO 339 HB2 0.13 -0.09 -0.03 -0.04 2.28 2.24 1ngsA1 PRO 339 HB3 0.05 0.01 0.10 -0.04 2.02 2.14 1ngsA1 PRO 339 HG2 -0.03 0.36 0.16 -0.04 2.03 2.49 1ngsA1 PRO 339 HG3 -0.02 0.04 0.15 -0.04 2.03 2.16 1ngsA1 PRO 339 HD2 -0.24 0.03 0.16 -0.04 3.68 3.59 1ngsA1 PRO 339 HD3 -0.12 0.23 0.22 -0.04 3.65 3.93 1ngsA1 ALA 340 H 0.07 0.10 0.14 -0.55 8.40 8.16 1ngsA1 ALA 340 HA 0.12 0.04 0.46 -0.75 4.34 4.20 1ngsA1 ALA 340 HB3 0.05 0.01 0.10 -0.04 1.41 1.52 1ngsA1 ASN 341 H 0.11 0.16 0.20 -0.55 8.53 8.44 1ngsA1 ASN 341 HA -0.06 -0.03 0.33 -0.75 4.76 4.24 1ngsA1 ASN 341 HB2 -0.00 -0.03 -0.18 -0.04 2.88 2.63 1ngsA1 ASN 341 HB3 -0.01 0.15 0.08 -0.04 2.79 2.97 1ngsA1 ASN 341 HD21 -0.06 -0.02 0.00 -0.04 7.03 6.91 1ngsA1 ASN 341 HD22 -0.03 0.03 -0.00 -0.04 7.74 7.70 1ngsA1 TRP 342 H 0.34 0.36 -0.19 -0.55 7.97 7.94 1ngsA1 TRP 342 HA -0.04 0.13 0.36 -0.75 4.62 4.31 1ngsA1 TRP 342 HB2 -0.05 0.00 -0.00 -0.04 3.23 3.14 1ngsA1 TRP 342 HB3 -0.03 0.18 -0.05 -0.04 3.23 3.28 1ngsA1 TRP 342 HD1 -0.01 0.20 0.03 -0.04 7.22 7.40 1ngsA1 TRP 342 HE1 -0.01 0.03 -0.02 -0.04 10.20 10.17 1ngsA1 TRP 342 HE3 -0.06 -0.02 -0.21 -0.04 7.59 7.26 1ngsA1 TRP 342 HZ2 -0.01 0.08 -0.00 -0.04 7.44 7.47 1ngsA1 TRP 342 HZ3 -0.05 -0.04 -0.16 -0.04 7.13 6.85 1ngsA1 TRP 342 HH2 -0.01 0.03 -0.11 -0.04 7.19 7.06 1ngsA1 GLU 343 H -1.21 0.08 -0.22 -0.55 8.60 6.71 1ngsA1 GLU 343 HA -1.42 0.08 0.17 -0.75 4.29 2.37 1ngsA1 GLU 343 HB2 -0.46 0.01 -0.16 -0.04 2.09 1.43 1ngsA1 GLU 343 HB3 -0.69 0.00 0.06 -0.04 1.99 1.32 1ngsA1 GLU 343 HG2 -0.43 0.04 -0.01 -0.04 2.34 1.91 1ngsA1 GLU 343 HG3 -1.61 0.05 0.03 -0.04 2.34 0.76 1ngsA1 SER 344 H -0.27 0.34 -0.98 -0.55 8.46 7.00 1ngsA1 SER 344 HA -0.17 0.02 0.52 -0.75 4.49 4.11 1ngsA1 SER 344 HB2 -0.10 0.19 0.07 -0.04 3.95 4.07 1ngsA1 SER 344 HB3 -0.09 -0.07 0.03 -0.04 3.93 3.76 1ngsA1 LYS 345 H -0.14 0.62 -0.03 -0.55 8.42 8.32 1ngsA1 LYS 345 HA -0.09 0.12 0.65 -0.75 4.32 4.25 1ngsA1 LYS 345 HB2 -0.03 0.09 0.12 -0.04 1.87 2.01 1ngsA1 LYS 345 HB3 -0.06 0.05 0.11 -0.04 1.79 1.85 1ngsA1 LYS 345 HG2 -0.06 -0.03 -0.04 -0.04 1.46 1.29 1ngsA1 LYS 345 HG3 -0.05 -0.02 -0.04 -0.04 1.46 1.32 1ngsA1 LYS 345 HD2 -0.05 -0.07 0.00 -0.04 1.69 1.53 1ngsA1 LYS 345 HD3 -0.05 0.02 0.03 -0.04 1.68 1.64 1ngsA1 LYS 345 HE2 -0.09 -0.07 0.05 -0.04 2.99 2.84 1ngsA1 LYS 345 HE3 -0.09 0.36 0.16 -0.04 2.99 3.38 1ngsA1 LEU 346 H -0.20 0.20 -0.61 -0.55 8.37 7.20 1ngsA1 LEU 346 HA -0.09 0.05 0.35 -0.75 4.35 3.91 1ngsA1 LEU 346 HB2 -0.23 0.20 0.07 -0.04 1.64 1.64 1ngsA1 LEU 346 HB3 -0.12 -0.07 -0.05 -0.04 1.64 1.36 1ngsA1 LEU 346 HG -0.33 -0.01 -0.09 -0.04 1.64 1.18 1ngsA1 LEU 346 HD13 -0.38 0.01 -0.00 -0.04 0.93 0.51 1ngsA1 LEU 346 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1ngsA1 PRO 347 HA -0.17 0.10 0.45 -0.51 4.44 4.30 1ngsA1 PRO 347 HB2 -0.05 -0.11 -0.10 -0.04 2.28 1.98 1ngsA1 PRO 347 HB3 -0.19 0.02 0.04 -0.04 2.02 1.85 1ngsA1 PRO 347 HG2 0.03 -0.04 -0.06 -0.04 2.03 1.93 1ngsA1 PRO 347 HG3 -0.04 0.17 0.04 -0.04 2.03 2.15 1ngsA1 PRO 347 HD2 -0.02 -0.02 0.15 -0.04 3.68 3.76 1ngsA1 PRO 347 HD3 -0.06 0.21 0.26 -0.04 3.65 4.02 1ngsA1 THR 348 H -0.30 0.26 0.20 -0.55 8.28 7.89 1ngsA1 THR 348 HA -0.04 0.04 0.77 -0.75 4.39 4.41 1ngsA1 THR 348 HB -0.04 -0.10 0.13 -0.04 4.32 4.26 1ngsA1 THR 348 HG23 -0.10 0.06 -0.13 -0.04 1.22 1.01 1ngsA1 TYR 349 H 0.15 0.09 0.13 -0.55 8.29 8.10 1ngsA1 TYR 349 HA -0.00 0.27 0.87 -0.75 4.56 4.94 1ngsA1 TYR 349 HB2 0.01 -0.17 -0.03 -0.04 3.06 2.83 1ngsA1 TYR 349 HB3 0.01 0.04 0.14 -0.04 2.98 3.13 1ngsA1 TYR 349 HD2 0.01 -0.06 -0.19 -0.04 7.15 6.87 1ngsA1 TYR 349 HE2 0.00 0.11 -0.16 -0.04 6.85 6.76 1ngsA1 THR 350 H 0.16 0.27 0.25 -0.55 8.28 8.41 1ngsA1 THR 350 HA 0.07 0.23 0.81 -0.75 4.39 4.74 1ngsA1 THR 350 HB 0.04 0.02 0.12 -0.04 4.32 4.46 1ngsA1 THR 350 HG23 0.02 0.05 -0.17 -0.04 1.22 1.07 1ngsA1 ALA 351 H 0.05 0.21 0.09 -0.55 8.40 8.20 1ngsA1 ALA 351 HA 0.04 0.09 0.18 -0.75 4.34 3.89 1ngsA1 ALA 351 HB3 0.03 0.01 -0.02 -0.04 1.41 1.39 1ngsA1 LYS 352 H 0.04 -0.10 -0.69 -0.55 8.42 7.12 1ngsA1 LYS 352 HA 0.02 0.10 0.43 -0.75 4.32 4.12 1ngsA1 LYS 352 HB2 0.03 -0.07 0.02 -0.04 1.87 1.80 1ngsA1 LYS 352 HB3 0.03 0.00 -0.13 -0.04 1.79 1.65 1ngsA1 LYS 352 HG2 0.02 0.01 -0.04 -0.04 1.46 1.41 1ngsA1 LYS 352 HG3 0.02 0.03 0.07 -0.04 1.46 1.54 1ngsA1 LYS 352 HD2 0.01 0.00 -0.02 -0.04 1.69 1.65 1ngsA1 LYS 352 HD3 0.01 0.02 -0.01 -0.04 1.68 1.67 1ngsA1 LYS 352 HE2 0.02 -0.09 -0.03 -0.04 2.99 2.85 1ngsA1 LYS 352 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1ngsA1 ASP 353 H 0.07 0.30 -0.08 -0.55 8.40 8.14 1ngsA1 ASP 353 HA 0.05 0.11 0.68 -0.75 4.63 4.72 1ngsA1 ASP 353 HB2 0.16 -0.00 0.09 -0.04 2.71 2.92 1ngsA1 ASP 353 HB3 0.14 -0.02 0.16 -0.04 2.70 2.93 1ngsA1 SER 354 H 0.05 0.07 0.13 -0.55 8.46 8.16 1ngsA1 SER 354 HA 0.01 0.11 0.42 -0.75 4.49 4.28 1ngsA1 SER 354 HB2 0.02 -0.02 0.00 -0.04 3.95 3.92 1ngsA1 SER 354 HB3 0.01 0.05 0.05 -0.04 3.93 4.01 1ngsA1 ALA 355 H -0.00 0.12 0.14 -0.55 8.40 8.11 1ngsA1 ALA 355 HA -0.03 0.09 0.63 -0.75 4.34 4.28 1ngsA1 ALA 355 HB3 -0.02 -0.01 -0.13 -0.04 1.41 1.21 1ngsA1 VAL 356 H -0.05 0.48 0.31 -0.55 8.24 8.42 1ngsA1 VAL 356 HA -0.02 0.18 0.89 -0.75 4.13 4.42 1ngsA1 VAL 356 HB -0.08 -0.06 -0.14 -0.04 2.12 1.79 1ngsA1 VAL 356 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.89 1ngsA1 VAL 356 HG23 -0.06 0.07 -0.26 -0.04 0.95 0.66 1ngsA1 ALA 357 H -0.00 0.19 0.11 -0.55 8.40 8.15 1ngsA1 ALA 357 HA -0.01 0.31 0.53 -0.75 4.34 4.42 1ngsA1 ALA 357 HB3 0.00 0.01 -0.11 -0.04 1.41 1.28 1ngsA1 THR 358 H 0.01 0.20 0.19 -0.55 8.28 8.13 1ngsA1 THR 358 HA 0.01 0.06 0.24 -0.75 4.39 3.95 1ngsA1 THR 358 HB 0.05 -0.39 0.20 -0.04 4.32 4.14 1ngsA1 THR 358 HG23 0.07 0.07 -0.07 -0.04 1.22 1.25 1ngsA1 ARG 359 H 0.04 0.15 -0.51 -0.55 8.46 7.59 1ngsA1 ARG 359 HA 0.11 0.09 0.33 -0.75 4.34 4.12 1ngsA1 ARG 359 HB2 0.08 0.04 0.04 -0.04 1.90 2.02 1ngsA1 ARG 359 HB3 0.05 -0.02 0.09 -0.04 1.80 1.88 1ngsA1 ARG 359 HG2 0.12 0.01 -0.32 -0.04 1.67 1.43 1ngsA1 ARG 359 HG3 0.17 0.01 0.01 -0.04 1.67 1.82 1ngsA1 ARG 359 HD2 0.21 0.54 0.10 -0.04 3.22 4.04 1ngsA1 ARG 359 HD3 0.12 -0.20 0.08 -0.04 3.22 3.18 1ngsA1 LYS 360 H 0.04 0.36 -0.19 -0.55 8.42 8.08 1ngsA1 LYS 360 HA 0.07 0.20 0.64 -0.75 4.32 4.46 1ngsA1 LYS 360 HB2 0.04 -0.01 0.07 -0.04 1.87 1.93 1ngsA1 LYS 360 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 1ngsA1 LYS 360 HG2 0.05 -0.02 0.05 -0.04 1.46 1.49 1ngsA1 LYS 360 HG3 0.04 0.05 0.03 -0.04 1.46 1.54 1ngsA1 LYS 360 HD2 0.03 0.00 -0.01 -0.04 1.69 1.68 1ngsA1 LYS 360 HD3 0.02 -0.05 -0.08 -0.04 1.68 1.54 1ngsA1 LYS 360 HE2 0.05 -0.01 -0.08 -0.04 2.99 2.91 1ngsA1 LYS 360 HE3 0.04 0.04 -0.02 -0.04 2.99 3.00 1ngsA1 LEU 361 H 0.03 0.35 -0.18 -0.55 8.37 8.02 1ngsA1 LEU 361 HA 0.04 0.07 0.40 -0.75 4.35 4.10 1ngsA1 LEU 361 HB2 0.01 0.06 -0.03 -0.04 1.64 1.64 1ngsA1 LEU 361 HB3 -0.01 0.00 -0.08 -0.04 1.64 1.51 1ngsA1 LEU 361 HG -0.08 0.04 -0.22 -0.04 1.64 1.34 1ngsA1 LEU 361 HD13 -0.17 -0.03 -0.25 -0.04 0.93 0.43 1ngsA1 LEU 361 HD23 -0.32 0.01 -0.07 -0.04 0.89 0.48 1ngsA1 SER 362 H 0.09 0.28 -0.49 -0.55 8.46 7.79 1ngsA1 SER 362 HA 0.13 0.02 0.32 -0.75 4.49 4.21 1ngsA1 SER 362 HB2 0.19 0.01 0.06 -0.04 3.95 4.17 1ngsA1 SER 362 HB3 0.14 0.26 0.09 -0.04 3.93 4.38 1ngsA1 GLU 363 H 0.08 0.23 -0.22 -0.55 8.60 8.14 1ngsA1 GLU 363 HA 0.09 0.12 0.32 -0.75 4.29 4.07 1ngsA1 GLU 363 HB2 0.09 0.16 0.22 -0.04 2.09 2.53 1ngsA1 GLU 363 HB3 0.07 0.06 0.18 -0.04 1.99 2.25 1ngsA1 GLU 363 HG2 0.07 -0.07 -0.32 -0.04 2.34 1.98 1ngsA1 GLU 363 HG3 0.09 0.09 -0.01 -0.04 2.34 2.47 1ngsA1 THR 364 H 0.05 0.37 -0.36 -0.55 8.28 7.79 1ngsA1 THR 364 HA 0.05 -0.00 0.35 -0.75 4.39 4.04 1ngsA1 THR 364 HB 0.09 0.17 0.05 -0.04 4.32 4.59 1ngsA1 THR 364 HG23 0.07 -0.01 -0.09 -0.04 1.22 1.15 1ngsA1 VAL 365 H -0.03 0.41 -0.26 -0.55 8.24 7.80 1ngsA1 VAL 365 HA -0.08 0.03 0.45 -0.75 4.13 3.78 1ngsA1 VAL 365 HB -0.43 0.22 0.17 -0.04 2.12 2.04 1ngsA1 VAL 365 HG13 -0.56 -0.01 -0.19 -0.04 0.97 0.17 1ngsA1 VAL 365 HG23 -0.05 0.02 -0.03 -0.04 0.95 0.85 1ngsA1 LEU 366 H -0.13 0.50 -0.13 -0.55 8.37 8.06 1ngsA1 LEU 366 HA -0.15 0.02 0.29 -0.75 4.35 3.76 1ngsA1 LEU 366 HB2 0.10 0.16 0.09 -0.04 1.64 1.95 1ngsA1 LEU 366 HB3 0.22 -0.05 -0.08 -0.04 1.64 1.69 1ngsA1 LEU 366 HG -0.16 0.07 -0.03 -0.04 1.64 1.48 1ngsA1 LEU 366 HD13 0.20 0.02 -0.13 -0.04 0.93 0.98 1ngsA1 LEU 366 HD23 -0.25 -0.01 -0.07 -0.04 0.89 0.53 1ngsA1 GLU 367 H 0.07 0.58 -0.12 -0.55 8.60 8.59 1ngsA1 GLU 367 HA 0.29 -0.08 0.41 -0.75 4.29 4.16 1ngsA1 GLU 367 HB2 0.09 0.14 0.14 -0.04 2.09 2.41 1ngsA1 GLU 367 HB3 0.15 -0.04 0.03 -0.04 1.99 2.09 1ngsA1 GLU 367 HG2 0.14 0.08 0.07 -0.04 2.34 2.58 1ngsA1 GLU 367 HG3 0.10 -0.02 0.01 -0.04 2.34 2.39 1ngsA1 ASP 368 H 0.00 0.41 -0.42 -0.55 8.40 7.85 1ngsA1 ASP 368 HA -0.05 0.03 0.60 -0.75 4.63 4.45 1ngsA1 ASP 368 HB2 -0.05 0.09 0.22 -0.04 2.71 2.94 1ngsA1 ASP 368 HB3 -0.05 0.13 0.04 -0.04 2.70 2.77 1ngsA1 VAL 369 H -0.07 0.44 0.01 -0.55 8.24 8.06 1ngsA1 VAL 369 HA -0.07 0.21 1.01 -0.75 4.13 4.53 1ngsA1 VAL 369 HB 0.14 -0.02 0.05 -0.04 2.12 2.24 1ngsA1 VAL 369 HG13 0.05 0.07 -0.16 -0.04 0.97 0.89 1ngsA1 VAL 369 HG23 -0.08 0.01 -0.19 -0.04 0.95 0.65 1ngsA1 TYR 370 H -0.14 0.43 -0.06 -0.55 8.29 7.96 1ngsA1 TYR 370 HA -0.49 0.13 0.33 -0.75 4.56 3.78 1ngsA1 TYR 370 HB2 -1.80 0.05 0.05 -0.04 3.06 1.31 1ngsA1 TYR 370 HB3 -1.15 0.11 0.11 -0.04 2.98 2.01 1ngsA1 TYR 370 HD2 -0.36 0.12 -0.09 -0.04 7.15 6.79 1ngsA1 TYR 370 HE2 0.03 0.02 0.00 -0.04 6.85 6.86 1ngsA1 ASN 371 H -0.85 0.13 -0.36 -0.55 8.53 6.90 1ngsA1 ASN 371 HA -0.30 0.17 0.55 -0.75 4.76 4.42 1ngsA1 ASN 371 HB2 -0.26 -0.00 0.01 -0.04 2.88 2.58 1ngsA1 ASN 371 HB3 -0.69 -0.04 0.01 -0.04 2.79 2.03 1ngsA1 ASN 371 HD21 -0.19 0.07 -0.01 -0.04 7.03 6.85 1ngsA1 ASN 371 HD22 -0.18 -0.02 -0.18 -0.04 7.74 7.32 1ngsA1 GLN 372 H -0.20 0.16 -0.40 -0.55 8.47 7.49 1ngsA1 GLN 372 HA -0.05 0.06 0.59 -0.75 4.36 4.21 1ngsA1 GLN 372 HB2 0.01 0.12 0.15 -0.04 2.15 2.39 1ngsA1 GLN 372 HB3 0.08 -0.06 0.03 -0.04 2.02 2.03 1ngsA1 GLN 372 HG2 -0.08 0.03 0.07 -0.04 2.40 2.38 1ngsA1 GLN 372 HG3 0.04 -0.02 0.08 -0.04 2.39 2.46 1ngsA1 GLN 372 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 1ngsA1 GLN 372 HE22 0.08 -0.01 0.02 -0.04 7.69 7.73 1ngsA1 LEU 373 H -0.12 0.40 -0.12 -0.55 8.37 7.99 1ngsA1 LEU 373 HA -0.09 0.20 0.92 -0.75 4.35 4.62 1ngsA1 LEU 373 HB2 -0.13 0.01 0.19 -0.04 1.64 1.68 1ngsA1 LEU 373 HB3 -0.14 -0.00 0.04 -0.04 1.64 1.49 1ngsA1 LEU 373 HG -0.12 -0.02 -0.06 -0.04 1.64 1.41 1ngsA1 LEU 373 HD13 -0.36 -0.00 -0.06 -0.04 0.93 0.47 1ngsA1 LEU 373 HD23 -0.39 0.03 -0.11 -0.04 0.89 0.38 1ngsA1 PRO 374 HA 0.04 0.14 0.39 -0.51 4.44 4.50 1ngsA1 PRO 374 HB2 0.07 0.05 0.01 -0.04 2.28 2.36 1ngsA1 PRO 374 HB3 0.04 -0.00 0.06 -0.04 2.02 2.07 1ngsA1 PRO 374 HG2 0.03 0.06 -0.01 -0.04 2.03 2.07 1ngsA1 PRO 374 HG3 0.05 -0.01 0.03 -0.04 2.03 2.05 1ngsA1 PRO 374 HD2 -0.03 0.11 0.22 -0.04 3.68 3.94 1ngsA1 PRO 374 HD3 -0.02 0.20 -0.12 -0.04 3.65 3.68 1ngsA1 GLU 375 H -0.04 0.03 -0.46 -0.55 8.60 7.58 1ngsA1 GLU 375 HA -0.08 0.16 0.56 -0.75 4.29 4.17 1ngsA1 GLU 375 HB2 -0.14 0.10 -0.09 -0.04 2.09 1.92 1ngsA1 GLU 375 HB3 -0.14 0.01 -0.03 -0.04 1.99 1.78 1ngsA1 GLU 375 HG2 -0.09 -0.12 -0.14 -0.04 2.34 1.95 1ngsA1 GLU 375 HG3 -0.10 0.25 -0.05 -0.04 2.34 2.41 1ngsA1 LEU 376 H 0.02 0.44 -0.33 -0.55 8.37 7.95 1ngsA1 LEU 376 HA 0.13 0.19 0.64 -0.75 4.35 4.57 1ngsA1 LEU 376 HB2 -0.04 -0.04 0.12 -0.04 1.64 1.64 1ngsA1 LEU 376 HB3 -0.04 0.03 0.17 -0.04 1.64 1.76 1ngsA1 LEU 376 HG 0.34 -0.04 -0.18 -0.04 1.64 1.72 1ngsA1 LEU 376 HD13 0.05 0.05 -0.00 -0.04 0.93 0.99 1ngsA1 LEU 376 HD23 -0.17 -0.05 -0.09 -0.04 0.89 0.54 1ngsA1 ILE 377 H 0.21 0.38 0.08 -0.55 8.25 8.37 1ngsA1 ILE 377 HA 0.32 0.23 0.92 -0.75 4.18 4.89 1ngsA1 ILE 377 HB 0.15 0.13 -0.16 -0.04 1.89 1.98 1ngsA1 ILE 377 HG12 -0.19 -0.12 -0.20 -0.04 1.49 0.94 1ngsA1 ILE 377 HG13 -0.05 -0.01 -0.13 -0.04 1.21 0.98 1ngsA1 ILE 377 HG23 0.03 -0.00 -0.05 -0.04 0.93 0.87 1ngsA1 ILE 377 HD13 -0.30 0.01 -0.11 -0.04 0.88 0.44 1ngsA1 GLY 378 H 0.31 0.46 0.29 -0.55 8.43 8.94 1ngsA1 GLY 378 HA2 -1.01 0.30 1.08 -0.51 4.01 3.88 1ngsA1 GLY 378 HA3 -0.56 -0.03 0.43 -0.51 4.01 3.34 1ngsA1 GLY 379 H -0.56 0.27 0.31 -0.55 8.43 7.90 1ngsA1 GLY 379 HA2 -1.17 0.04 0.53 -0.51 4.01 2.90 1ngsA1 GLY 379 HA3 -0.41 0.13 0.56 -0.51 4.01 3.78 1ngsA1 SER 380 H -0.17 0.53 0.44 -0.55 8.46 8.72 1ngsA1 SER 380 HA 0.00 0.08 0.93 -0.75 4.49 4.75 1ngsA1 SER 380 HB2 0.15 0.14 -0.23 -0.04 3.95 3.97 1ngsA1 SER 380 HB3 0.08 -0.07 0.02 -0.04 3.93 3.92 1ngsA1 ALA 381 H -0.03 0.62 0.18 -0.55 8.40 8.63 1ngsA1 ALA 381 HA 0.02 0.19 0.79 -0.75 4.34 4.58 1ngsA1 ALA 381 HB3 -0.06 -0.03 0.14 -0.04 1.41 1.41 1ngsA1 ASP 382 H -0.02 0.26 -0.21 -0.55 8.40 7.88 1ngsA1 ASP 382 HA -0.03 0.04 0.23 -0.75 4.63 4.11 1ngsA1 ASP 382 HB2 -0.06 -0.13 -0.43 -0.04 2.71 2.05 1ngsA1 ASP 382 HB3 -0.09 0.15 -0.06 -0.04 2.70 2.65 1ngsA1 LEU 383 H -0.02 0.02 -0.29 -0.55 8.37 7.54 1ngsA1 LEU 383 HA -0.04 0.28 0.81 -0.75 4.35 4.65 1ngsA1 LEU 383 HB2 -0.12 0.03 -0.16 -0.04 1.64 1.34 1ngsA1 LEU 383 HB3 -0.09 -0.14 0.10 -0.04 1.64 1.48 1ngsA1 LEU 383 HG -0.28 0.19 -0.35 -0.04 1.64 1.16 1ngsA1 LEU 383 HD13 -0.97 -0.00 -0.04 -0.04 0.93 -0.13 1ngsA1 LEU 383 HD23 -0.25 0.01 0.03 -0.04 0.89 0.65 1ngsA1 THR 384 H 0.04 0.14 -0.06 -0.55 8.28 7.85 1ngsA1 THR 384 HA 0.12 0.00 0.26 -0.75 4.39 4.01 1ngsA1 THR 384 HB 0.03 0.09 0.00 -0.04 4.32 4.40 1ngsA1 THR 384 HG23 -0.09 0.03 -0.17 -0.04 1.22 0.96 1ngsA1 PRO 385 HA 0.05 0.17 0.66 -0.51 4.44 4.81 1ngsA1 PRO 385 HB2 0.05 0.06 -0.01 -0.04 2.28 2.34 1ngsA1 PRO 385 HB3 0.02 0.08 0.03 -0.04 2.02 2.11 1ngsA1 PRO 385 HG2 0.05 0.03 -0.09 -0.04 2.03 1.98 1ngsA1 PRO 385 HG3 0.02 0.10 -0.04 -0.04 2.03 2.07 1ngsA1 PRO 385 HD2 0.03 -0.05 -0.22 -0.04 3.68 3.40 1ngsA1 PRO 385 HD3 0.02 0.17 -0.03 -0.04 3.65 3.76 1ngsA1 SER 386 H 0.10 0.35 -0.20 -0.55 8.46 8.16 1ngsA1 SER 386 HA 0.22 0.17 0.75 -0.75 4.49 4.86 1ngsA1 SER 386 HB2 0.23 0.00 0.07 -0.04 3.95 4.21 1ngsA1 SER 386 HB3 0.34 -0.03 0.05 -0.04 3.93 4.25 1ngsA1 ASN 387 H 0.15 0.58 0.07 -0.55 8.53 8.78 1ngsA1 ASN 387 HA 0.25 0.04 0.49 -0.75 4.76 4.79 1ngsA1 ASN 387 HB2 0.16 -0.06 -0.11 -0.04 2.88 2.82 1ngsA1 ASN 387 HB3 0.20 0.08 -0.01 -0.04 2.79 3.02 1ngsA1 ASN 387 HD21 0.13 -0.11 -0.32 -0.04 7.03 6.68 1ngsA1 ASN 387 HD22 0.29 0.02 -0.22 -0.04 7.74 7.79 1ngsA1 LEU 388 H 0.13 0.14 -0.31 -0.55 8.37 7.79 1ngsA1 LEU 388 HA 0.08 0.06 0.27 -0.75 4.35 4.00 1ngsA1 LEU 388 HB2 0.12 0.26 0.02 -0.04 1.64 2.00 1ngsA1 LEU 388 HB3 0.09 -0.05 0.14 -0.04 1.64 1.78 1ngsA1 LEU 388 HG 0.13 0.05 -0.60 -0.04 1.64 1.18 1ngsA1 LEU 388 HD13 0.08 -0.02 -0.24 -0.04 0.93 0.71 1ngsA1 LEU 388 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.85 1ngsA1 THR 389 H 0.14 0.07 -0.11 -0.55 8.28 7.83 1ngsA1 THR 389 HA 0.26 0.24 0.44 -0.75 4.39 4.57 1ngsA1 THR 389 HB 0.27 0.00 -0.17 -0.04 4.32 4.38 1ngsA1 THR 389 HG23 0.25 -0.03 -0.15 -0.04 1.22 1.25 1ngsA1 ARG 390 H -0.03 0.09 -0.29 -0.55 8.46 7.67 1ngsA1 ARG 390 HA -0.42 0.21 0.86 -0.75 4.34 4.23 1ngsA1 ARG 390 HB2 -0.99 -0.13 -0.14 -0.04 1.90 0.60 1ngsA1 ARG 390 HB3 -0.37 -0.05 -0.05 -0.04 1.80 1.29 1ngsA1 ARG 390 HG2 -0.57 0.28 -0.23 -0.04 1.67 1.11 1ngsA1 ARG 390 HG3 -1.26 -0.01 -0.05 -0.04 1.67 0.31 1ngsA1 ARG 390 HD2 -1.01 -0.05 -0.14 -0.04 3.22 1.98 1ngsA1 ARG 390 HD3 -0.47 -0.12 -0.12 -0.04 3.22 2.47 1ngsA1 TRP 391 H -0.34 0.17 0.08 -0.55 7.97 7.34 1ngsA1 TRP 391 HA -0.13 0.12 0.64 -0.75 4.62 4.50 1ngsA1 TRP 391 HB2 -0.54 -0.05 0.04 -0.04 3.23 2.64 1ngsA1 TRP 391 HB3 -0.19 0.08 -0.11 -0.04 3.23 2.97 1ngsA1 TRP 391 HD1 -0.97 -0.16 -0.25 -0.04 7.22 5.79 1ngsA1 TRP 391 HE1 -0.18 0.08 -0.16 -0.04 10.20 9.90 1ngsA1 TRP 391 HE3 0.08 -0.03 -0.04 -0.04 7.59 7.56 1ngsA1 TRP 391 HZ2 0.09 0.07 0.02 -0.04 7.44 7.58 1ngsA1 TRP 391 HZ3 0.42 -0.04 0.02 -0.04 7.13 7.49 1ngsA1 TRP 391 HH2 0.18 0.16 0.07 -0.04 7.19 7.56 1ngsA1 LYS 392 H 0.07 0.14 0.11 -0.55 8.42 8.19 1ngsA1 LYS 392 HA -0.08 0.10 0.35 -0.75 4.32 3.94 1ngsA1 LYS 392 HB2 0.04 -0.01 0.13 -0.04 1.87 1.99 1ngsA1 LYS 392 HB3 0.05 0.02 0.07 -0.04 1.79 1.89 1ngsA1 LYS 392 HG2 0.00 0.04 -0.05 -0.04 1.46 1.42 1ngsA1 LYS 392 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 1ngsA1 LYS 392 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 1ngsA1 LYS 392 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 1ngsA1 LYS 392 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1ngsA1 LYS 392 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1ngsA1 GLU 393 H 0.06 0.05 -0.16 -0.55 8.60 8.01 1ngsA1 GLU 393 HA 0.02 0.18 0.53 -0.75 4.29 4.27 1ngsA1 GLU 393 HB2 0.18 -0.08 0.04 -0.04 2.09 2.19 1ngsA1 GLU 393 HB3 0.25 0.05 -0.00 -0.04 1.99 2.25 1ngsA1 GLU 393 HG2 0.12 0.05 0.10 -0.04 2.34 2.57 1ngsA1 GLU 393 HG3 0.09 -0.02 0.02 -0.04 2.34 2.38 1ngsA1 ALA 394 H -0.33 0.23 -0.65 -0.55 8.40 7.10 1ngsA1 ALA 394 HA -0.09 0.10 0.37 -0.75 4.34 3.96 1ngsA1 ALA 394 HB3 -1.47 -0.00 -0.06 -0.04 1.41 -0.16 1ngsA1 LEU 395 H -0.04 0.19 0.21 -0.55 8.37 8.18 1ngsA1 LEU 395 HA -0.07 0.16 0.83 -0.75 4.35 4.53 1ngsA1 LEU 395 HB2 0.00 0.07 0.02 -0.04 1.64 1.69 1ngsA1 LEU 395 HB3 0.03 -0.02 0.13 -0.04 1.64 1.73 1ngsA1 LEU 395 HG -0.03 0.12 -0.02 -0.04 1.64 1.67 1ngsA1 LEU 395 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.87 1ngsA1 LEU 395 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.74 1ngsA1 ASP 396 H -0.05 0.23 0.17 -0.55 8.40 8.20 1ngsA1 ASP 396 HA 0.02 0.09 0.68 -0.75 4.63 4.67 1ngsA1 ASP 396 HB2 -0.03 0.17 0.07 -0.04 2.71 2.88 1ngsA1 ASP 396 HB3 0.00 0.07 -0.06 -0.04 2.70 2.67 1ngsA1 PHE 397 H 0.08 0.64 0.20 -0.55 8.34 8.71 1ngsA1 PHE 397 HA -0.01 0.30 0.64 -0.75 4.62 4.80 1ngsA1 PHE 397 HB2 -0.09 0.09 -0.22 -0.04 3.15 2.89 1ngsA1 PHE 397 HB3 -0.15 -0.15 0.02 -0.04 3.06 2.74 1ngsA1 PHE 397 HD2 -0.04 0.14 -0.16 -0.04 7.28 7.17 1ngsA1 PHE 397 HE2 -0.10 0.05 -0.07 -0.04 7.38 7.22 1ngsA1 PHE 397 HZ -0.37 0.01 0.04 -0.04 7.32 6.96 1ngsA1 GLN 398 H -0.34 0.38 -0.16 -0.55 8.47 7.80 1ngsA1 GLN 398 HA -0.07 0.14 0.37 -0.75 4.36 4.04 1ngsA1 GLN 398 HB2 -0.15 -0.13 -0.47 -0.04 2.15 1.36 1ngsA1 GLN 398 HB3 -0.12 0.07 -0.06 -0.04 2.02 1.87 1ngsA1 GLN 398 HG2 -0.02 -0.04 -0.79 -0.04 2.40 1.51 1ngsA1 GLN 398 HG3 -0.03 -0.10 -0.40 -0.04 2.39 1.82 1ngsA1 GLN 398 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.90 1ngsA1 GLN 398 HE22 0.01 -0.05 -0.09 -0.04 7.69 7.51 1ngsA1 PRO 399 HA -1.23 0.17 0.53 -0.51 4.44 3.39 1ngsA1 PRO 399 HB2 -0.29 -0.19 -0.02 -0.04 2.28 1.75 1ngsA1 PRO 399 HB3 -0.31 0.16 0.08 -0.04 2.02 1.91 1ngsA1 PRO 399 HG2 -0.33 0.18 0.07 -0.04 2.03 1.91 1ngsA1 PRO 399 HG3 -0.20 0.27 -0.01 -0.04 2.03 2.06 1ngsA1 PRO 399 HD2 -0.26 -0.02 0.15 -0.04 3.68 3.51 1ngsA1 PRO 399 HD3 -0.21 0.12 0.14 -0.04 3.65 3.66 1ngsA1 PRO 400 HA -0.25 0.25 0.53 -0.51 4.44 4.47 1ngsA1 PRO 400 HB2 -0.18 0.01 0.10 -0.04 2.28 2.17 1ngsA1 PRO 400 HB3 -0.17 0.03 0.17 -0.04 2.02 2.01 1ngsA1 PRO 400 HG2 -0.23 0.09 0.16 -0.04 2.03 2.01 1ngsA1 PRO 400 HG3 -0.35 -0.05 0.23 -0.04 2.03 1.82 1ngsA1 PRO 400 HD2 -0.40 0.11 0.25 -0.04 3.68 3.60 1ngsA1 PRO 400 HD3 -1.14 0.18 0.34 -0.04 3.65 2.99 1ngsA1 SER 401 H -0.21 0.15 -0.22 -0.55 8.46 7.64 1ngsA1 SER 401 HA -0.10 0.07 0.41 -0.75 4.49 4.11 1ngsA1 SER 401 HB2 -0.09 0.01 0.06 -0.04 3.95 3.90 1ngsA1 SER 401 HB3 -0.09 -0.02 0.09 -0.04 3.93 3.87 1ngsA1 SER 402 H -0.17 0.47 -0.53 -0.55 8.46 7.68 1ngsA1 SER 402 HA -0.08 0.11 0.58 -0.75 4.49 4.34 1ngsA1 SER 402 HB2 -0.05 -0.06 0.05 -0.04 3.95 3.85 1ngsA1 SER 402 HB3 -0.14 0.08 0.07 -0.04 3.93 3.89 1ngsA1 GLY 403 H -0.10 0.42 -0.04 -0.55 8.43 8.16 1ngsA1 GLY 403 HA2 -0.06 0.05 0.35 -0.51 4.01 3.84 1ngsA1 GLY 403 HA3 -0.05 0.11 0.54 -0.51 4.01 4.09 1ngsA1 SER 404 H -0.06 0.04 -0.60 -0.55 8.46 7.28 1ngsA1 SER 404 HA -0.04 0.15 0.68 -0.75 4.49 4.52 1ngsA1 SER 404 HB2 -0.03 -0.02 -0.11 -0.04 3.95 3.76 1ngsA1 SER 404 HB3 -0.03 -0.03 0.03 -0.04 3.93 3.87 1ngsA1 GLY 405 H -0.10 0.15 -0.09 -0.55 8.43 7.85 1ngsA1 GLY 405 HA2 -0.07 0.03 0.17 -0.51 4.01 3.62 1ngsA1 GLY 405 HA3 -0.08 0.18 0.53 -0.51 4.01 4.13 1ngsA1 ASN 406 H -0.13 0.62 0.32 -0.55 8.53 8.79 1ngsA1 ASN 406 HA -0.36 0.20 0.36 -0.75 4.76 4.20 1ngsA1 ASN 406 HB2 -0.19 -0.03 0.19 -0.04 2.88 2.80 1ngsA1 ASN 406 HB3 -0.15 0.11 -0.09 -0.04 2.79 2.61 1ngsA1 ASN 406 HD21 -0.04 0.05 -0.09 -0.04 7.03 6.91 1ngsA1 ASN 406 HD22 -0.07 0.02 -0.17 -0.04 7.74 7.48 1ngsA1 TYR 407 H -0.37 0.13 0.22 -0.55 8.29 7.72 1ngsA1 TYR 407 HA -1.17 0.05 0.41 -0.75 4.56 3.10 1ngsA1 TYR 407 HB2 -0.22 -0.04 0.10 -0.04 3.06 2.87 1ngsA1 TYR 407 HB3 -0.23 0.15 -0.09 -0.04 2.98 2.76 1ngsA1 TYR 407 HD2 -0.81 -0.03 -0.05 -0.04 7.15 6.23 1ngsA1 TYR 407 HE2 -0.22 0.03 -0.05 -0.04 6.85 6.57 1ngsA1 SER 408 H -0.03 -0.03 -0.34 -0.55 8.46 7.50 1ngsA1 SER 408 HA 0.09 0.26 0.68 -0.75 4.49 4.76 1ngsA1 SER 408 HB2 0.01 0.09 -0.01 -0.04 3.95 4.00 1ngsA1 SER 408 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.86 1ngsA1 GLY 409 H 0.00 0.30 -0.24 -0.55 8.43 7.94 1ngsA1 GLY 409 HA2 0.08 -0.07 0.29 -0.51 4.01 3.80 1ngsA1 GLY 409 HA3 0.06 0.10 -0.29 -0.51 4.01 3.38 1ngsA1 ARG 410 H 0.12 0.23 0.23 -0.55 8.46 8.48 1ngsA1 ARG 410 HA 0.16 0.26 0.87 -0.75 4.34 4.88 1ngsA1 ARG 410 HB2 0.49 -0.12 0.14 -0.04 1.90 2.37 1ngsA1 ARG 410 HB3 0.60 0.02 0.33 -0.04 1.80 2.70 1ngsA1 ARG 410 HG2 0.23 0.05 -0.07 -0.04 1.67 1.84 1ngsA1 ARG 410 HG3 0.24 0.08 -0.12 -0.04 1.67 1.82 1ngsA1 ARG 410 HD2 0.29 0.45 0.09 -0.04 3.22 4.02 1ngsA1 ARG 410 HD3 0.19 0.19 0.04 -0.04 3.22 3.60 1ngsA1 TYR 411 H 0.03 0.20 0.04 -0.55 8.29 8.00 1ngsA1 TYR 411 HA -0.29 0.29 0.91 -0.75 4.56 4.71 1ngsA1 TYR 411 HB2 -0.69 0.01 -0.17 -0.04 3.06 2.16 1ngsA1 TYR 411 HB3 -0.31 -0.06 -0.07 -0.04 2.98 2.50 1ngsA1 TYR 411 HD2 -0.36 0.05 -0.16 -0.04 7.15 6.64 1ngsA1 TYR 411 HE2 -0.12 -0.00 -0.22 -0.04 6.85 6.47 1ngsA1 ILE 412 H -0.81 0.83 0.43 -0.55 8.25 8.15 1ngsA1 ILE 412 HA -0.36 0.23 1.02 -0.75 4.18 4.31 1ngsA1 ILE 412 HB -1.03 -0.11 0.03 -0.04 1.89 0.74 1ngsA1 ILE 412 HG12 -0.51 0.06 -0.19 -0.04 1.49 0.80 1ngsA1 ILE 412 HG13 -0.43 0.09 -0.19 -0.04 1.21 0.63 1ngsA1 ILE 412 HG23 -0.77 0.00 -0.22 -0.04 0.93 -0.10 1ngsA1 ILE 412 HD13 -0.48 0.01 -0.17 -0.04 0.88 0.20 1ngsA1 ARG 413 H -0.28 0.36 0.13 -0.55 8.46 8.11 1ngsA1 ARG 413 HA -0.22 -0.01 0.80 -0.75 4.34 4.15 1ngsA1 ARG 413 HB2 -0.14 0.12 0.23 -0.04 1.90 2.07 1ngsA1 ARG 413 HB3 -0.11 -0.09 0.11 -0.04 1.80 1.67 1ngsA1 ARG 413 HG2 -0.08 0.08 -0.06 -0.04 1.67 1.57 1ngsA1 ARG 413 HG3 -0.04 0.06 0.00 -0.04 1.67 1.65 1ngsA1 ARG 413 HD2 0.01 -0.10 -0.01 -0.04 3.22 3.08 1ngsA1 ARG 413 HD3 0.08 -0.02 -0.17 -0.04 3.22 3.07 1ngsA1 TYR 414 H -0.09 0.42 0.26 -0.55 8.29 8.34 1ngsA1 TYR 414 HA -0.13 0.18 0.45 -0.75 4.56 4.30 1ngsA1 TYR 414 HB2 -0.16 -0.01 -0.06 -0.04 3.06 2.80 1ngsA1 TYR 414 HB3 -0.12 -0.06 -0.00 -0.04 2.98 2.75 1ngsA1 TYR 414 HD2 -0.21 -0.07 -0.12 -0.04 7.15 6.71 1ngsA1 TYR 414 HE2 -0.29 0.06 -0.13 -0.04 6.85 6.45 1ngsA1 GLY 415 H -0.03 -0.05 -0.08 -0.55 8.43 7.72 1ngsA1 GLY 415 HA2 -0.05 0.02 0.25 -0.51 4.01 3.72 1ngsA1 GLY 415 HA3 -0.04 0.22 0.52 -0.51 4.01 4.20 1ngsA1 ILE 416 H -0.05 0.21 0.02 -0.55 8.25 7.88 1ngsA1 ILE 416 HA -0.09 0.13 0.52 -0.75 4.18 3.99 1ngsA1 ILE 416 HB -0.07 0.03 0.23 -0.04 1.89 2.04 1ngsA1 ILE 416 HG12 -0.10 0.03 0.03 -0.04 1.49 1.41 1ngsA1 ILE 416 HG13 -0.10 0.03 -0.10 -0.04 1.21 1.00 1ngsA1 ILE 416 HG23 -0.17 -0.00 0.03 -0.04 0.93 0.75 1ngsA1 ILE 416 HD13 -0.06 -0.01 0.04 -0.04 0.88 0.82 1ngsA1 ARG 417 H -0.03 0.45 -0.28 -0.55 8.46 8.05 1ngsA1 ARG 417 HA 0.02 0.11 0.69 -0.75 4.34 4.40 1ngsA1 ARG 417 HB2 0.01 0.24 -0.02 -0.04 1.90 2.09 1ngsA1 ARG 417 HB3 0.00 -0.20 0.06 -0.04 1.80 1.63 1ngsA1 ARG 417 HG2 -0.01 -0.00 -0.05 -0.04 1.67 1.57 1ngsA1 ARG 417 HG3 -0.02 -0.10 -0.68 -0.04 1.67 0.83 1ngsA1 ARG 417 HD2 -0.02 -0.08 -0.06 -0.04 3.22 3.03 1ngsA1 ARG 417 HD3 -0.03 0.00 0.04 -0.04 3.22 3.19 1ngsA1 GLU 418 H 0.03 0.21 -0.03 -0.55 8.60 8.26 1ngsA1 GLU 418 HA 0.07 0.12 0.29 -0.75 4.29 4.02 1ngsA1 GLU 418 HB2 0.17 -0.04 0.05 -0.04 2.09 2.23 1ngsA1 GLU 418 HB3 0.26 0.05 -0.05 -0.04 1.99 2.21 1ngsA1 GLU 418 HG2 0.08 0.07 -0.04 -0.04 2.34 2.41 1ngsA1 GLU 418 HG3 0.06 0.01 0.01 -0.04 2.34 2.38 1ngsA1 HIS 419 H 0.23 0.13 -0.15 -0.55 8.41 8.08 1ngsA1 HIS 419 HA 0.13 0.05 0.40 -0.75 4.63 4.46 1ngsA1 HIS 419 HB2 0.08 0.20 0.08 -0.04 3.26 3.58 1ngsA1 HIS 419 HB3 0.04 -0.05 0.02 -0.04 3.20 3.17 1ngsA1 HIS 419 HD2 0.08 0.03 0.18 -0.04 6.97 7.21 1ngsA1 HIS 419 HE1 0.01 0.06 -0.01 -0.04 7.75 7.76 1ngsA1 ALA 420 H 0.06 0.08 -0.25 -0.55 8.40 7.74 1ngsA1 ALA 420 HA -0.06 0.05 0.44 -0.75 4.34 4.01 1ngsA1 ALA 420 HB3 -0.03 0.05 0.01 -0.04 1.41 1.40 1ngsA1 MET 421 H -0.10 0.46 -0.21 -0.55 8.47 8.08 1ngsA1 MET 421 HA -0.65 0.07 0.35 -0.75 4.52 3.54 1ngsA1 MET 421 HB2 -0.73 -0.00 0.01 -0.04 2.15 1.38 1ngsA1 MET 421 HB3 -0.31 0.09 0.11 -0.04 2.03 1.88 1ngsA1 MET 421 HG2 -0.95 0.04 -0.35 -0.04 2.63 1.33 1ngsA1 MET 421 HG3 -1.65 0.05 -0.12 -0.04 2.56 0.80 1ngsA1 MET 421 HE3 -0.29 0.01 -0.25 -0.04 2.10 1.53 1ngsA1 GLY 422 H 0.09 0.45 -0.20 -0.55 8.43 8.23 1ngsA1 GLY 422 HA2 0.04 0.07 0.29 -0.51 4.01 3.90 1ngsA1 GLY 422 HA3 0.40 -0.02 0.26 -0.51 4.01 4.14 1ngsA1 ALA 423 H 0.02 0.34 -0.21 -0.55 8.40 8.00 1ngsA1 ALA 423 HA -0.02 0.10 0.49 -0.75 4.34 4.16 1ngsA1 ALA 423 HB3 -0.06 -0.01 0.02 -0.04 1.41 1.32 1ngsA1 ILE 424 H -0.10 0.66 -0.08 -0.55 8.25 8.18 1ngsA1 ILE 424 HA -0.09 0.06 0.51 -0.75 4.18 3.91 1ngsA1 ILE 424 HB -0.02 0.04 0.10 -0.04 1.89 1.97 1ngsA1 ILE 424 HG12 -0.03 -0.01 -0.02 -0.04 1.49 1.39 1ngsA1 ILE 424 HG13 -0.03 -0.03 0.02 -0.04 1.21 1.13 1ngsA1 ILE 424 HG23 -0.03 -0.00 -0.17 -0.04 0.93 0.69 1ngsA1 ILE 424 HD13 0.07 -0.03 -0.15 -0.04 0.88 0.73 1ngsA1 MET 425 H -0.18 0.52 -0.24 -0.55 8.47 8.02 1ngsA1 MET 425 HA -0.15 0.07 0.32 -0.75 4.52 4.00 1ngsA1 MET 425 HB2 -0.22 0.10 0.02 -0.04 2.15 2.01 1ngsA1 MET 425 HB3 -0.20 0.03 -0.12 -0.04 2.03 1.70 1ngsA1 MET 425 HG2 -0.21 -0.01 -0.12 -0.04 2.63 2.24 1ngsA1 MET 425 HG3 -0.48 0.22 -0.08 -0.04 2.56 2.19 1ngsA1 MET 425 HE3 -1.16 -0.03 -0.22 -0.04 2.10 0.65 1ngsA1 ASN 426 H -0.14 0.20 -0.37 -0.55 8.53 7.68 1ngsA1 ASN 426 HA -0.34 0.10 0.45 -0.75 4.76 4.22 1ngsA1 ASN 426 HB2 -0.16 0.01 0.16 -0.04 2.88 2.85 1ngsA1 ASN 426 HB3 -0.48 -0.00 -0.02 -0.04 2.79 2.25 1ngsA1 ASN 426 HD21 0.12 0.01 -0.08 -0.04 7.03 7.04 1ngsA1 ASN 426 HD22 0.03 -0.12 -0.04 -0.04 7.74 7.57 1ngsA1 GLY 427 H -0.17 0.34 -0.20 -0.55 8.43 7.85 1ngsA1 GLY 427 HA2 -0.16 0.04 0.34 -0.51 4.01 3.73 1ngsA1 GLY 427 HA3 -0.13 0.13 0.36 -0.51 4.01 3.86 1ngsA1 ILE 428 H -0.17 0.48 -0.15 -0.55 8.25 7.86 1ngsA1 ILE 428 HA -0.26 0.05 0.31 -0.75 4.18 3.53 1ngsA1 ILE 428 HB -0.18 0.04 0.09 -0.04 1.89 1.80 1ngsA1 ILE 428 HG12 -0.44 0.01 0.00 -0.04 1.49 1.03 1ngsA1 ILE 428 HG13 -0.25 -0.05 0.05 -0.04 1.21 0.92 1ngsA1 ILE 428 HG23 -0.37 0.02 -0.20 -0.04 0.93 0.33 1ngsA1 ILE 428 HD13 -0.25 -0.04 -0.13 -0.04 0.88 0.42 1ngsA1 SER 429 H -0.12 0.48 -0.21 -0.55 8.46 8.06 1ngsA1 SER 429 HA 0.07 0.18 0.46 -0.75 4.49 4.44 1ngsA1 SER 429 HB2 -0.02 -0.03 0.01 -0.04 3.95 3.87 1ngsA1 SER 429 HB3 -0.15 -0.03 0.15 -0.04 3.93 3.86 1ngsA1 ALA 430 H -0.18 0.57 -0.12 -0.55 8.40 8.12 1ngsA1 ALA 430 HA 0.08 0.04 0.35 -0.75 4.34 4.06 1ngsA1 ALA 430 HB3 -0.18 -0.02 0.10 -0.04 1.41 1.27 1ngsA1 PHE 431 H 0.13 0.26 -0.59 -0.55 8.34 7.59 1ngsA1 PHE 431 HA -0.03 -0.04 0.44 -0.75 4.62 4.24 1ngsA1 PHE 431 HB2 -0.12 -0.07 0.11 -0.04 3.15 3.03 1ngsA1 PHE 431 HB3 -0.04 0.20 0.10 -0.04 3.06 3.29 1ngsA1 PHE 431 HD2 0.07 0.03 -0.17 -0.04 7.28 7.17 1ngsA1 PHE 431 HE2 -0.03 -0.06 -0.10 -0.04 7.38 7.15 1ngsA1 PHE 431 HZ -0.10 -0.08 -0.04 -0.04 7.32 7.06 1ngsA1 GLY 432 H 0.24 0.37 -0.07 -0.55 8.43 8.42 1ngsA1 GLY 432 HA2 0.05 0.06 0.27 -0.51 4.01 3.89 1ngsA1 GLY 432 HA3 -0.10 0.16 0.92 -0.51 4.01 4.48 1ngsA1 ALA 433 H -0.04 0.17 0.13 -0.55 8.40 8.11 1ngsA1 ALA 433 HA -0.07 0.02 0.11 -0.75 4.34 3.64 1ngsA1 ALA 433 HB3 -0.05 0.01 -0.00 -0.04 1.41 1.33 1ngsA1 ASN 434 H -0.01 0.03 -0.42 -0.55 8.53 7.58 1ngsA1 ASN 434 HA -0.01 0.07 0.20 -0.75 4.76 4.27 1ngsA1 ASN 434 HB2 -0.06 0.13 -0.11 -0.04 2.88 2.80 1ngsA1 ASN 434 HB3 -0.10 -0.02 0.01 -0.04 2.79 2.64 1ngsA1 ASN 434 HD21 -0.11 -0.03 -0.24 -0.04 7.03 6.61 1ngsA1 ASN 434 HD22 -0.10 -0.09 -0.08 -0.04 7.74 7.42 1ngsA1 TYR 435 H 0.11 0.39 -0.25 -0.55 8.29 7.99 1ngsA1 TYR 435 HA 0.02 0.07 0.41 -0.75 4.56 4.30 1ngsA1 TYR 435 HB2 0.04 0.16 0.15 -0.04 3.06 3.37 1ngsA1 TYR 435 HB3 -0.01 -0.15 -0.13 -0.04 2.98 2.64 1ngsA1 TYR 435 HD2 0.10 0.15 0.01 -0.04 7.15 7.36 1ngsA1 TYR 435 HE2 0.01 -0.03 -0.09 -0.04 6.85 6.70 1ngsA1 LYS 436 H 0.14 0.65 0.21 -0.55 8.42 8.87 1ngsA1 LYS 436 HA 0.06 0.26 0.83 -0.75 4.32 4.71 1ngsA1 LYS 436 HB2 0.03 -0.12 0.04 -0.04 1.87 1.78 1ngsA1 LYS 436 HB3 0.02 -0.09 0.08 -0.04 1.79 1.76 1ngsA1 LYS 436 HG2 -0.05 0.27 -0.14 -0.04 1.46 1.50 1ngsA1 LYS 436 HG3 -0.12 -0.16 -0.04 -0.04 1.46 1.09 1ngsA1 LYS 436 HD2 -0.02 -0.05 0.05 -0.04 1.69 1.63 1ngsA1 LYS 436 HD3 0.01 0.22 -0.09 -0.04 1.68 1.77 1ngsA1 LYS 436 HE2 -0.07 -0.02 -0.10 -0.04 2.99 2.76 1ngsA1 LYS 436 HE3 -0.13 -0.06 0.01 -0.04 2.99 2.77 1ngsA1 PRO 437 HA 0.06 0.29 0.75 -0.51 4.44 5.02 1ngsA1 PRO 437 HB2 -0.10 -0.14 -0.01 -0.04 2.28 1.99 1ngsA1 PRO 437 HB3 -0.08 0.02 0.05 -0.04 2.02 1.97 1ngsA1 PRO 437 HG2 -0.05 -0.06 0.01 -0.04 2.03 1.88 1ngsA1 PRO 437 HG3 -0.05 0.02 -0.08 -0.04 2.03 1.87 1ngsA1 PRO 437 HD2 0.04 0.15 0.05 -0.04 3.68 3.88 1ngsA1 PRO 437 HD3 0.08 0.33 -0.49 -0.04 3.65 3.53 1ngsA1 TYR 438 H -0.13 0.52 0.41 -0.55 8.29 8.54 1ngsA1 TYR 438 HA -0.15 0.25 0.72 -0.75 4.56 4.62 1ngsA1 TYR 438 HB2 0.03 -0.06 0.06 -0.04 3.06 3.05 1ngsA1 TYR 438 HB3 0.05 0.13 -0.08 -0.04 2.98 3.04 1ngsA1 TYR 438 HD2 0.12 0.08 -0.18 -0.04 7.15 7.12 1ngsA1 TYR 438 HE2 0.30 0.01 -0.09 -0.04 6.85 7.03 1ngsA1 GLY 439 H -0.23 0.54 0.39 -0.55 8.43 8.58 1ngsA1 GLY 439 HA2 -0.25 0.24 0.80 -0.51 4.01 4.29 1ngsA1 GLY 439 HA3 -0.50 -0.04 0.23 -0.51 4.01 3.19 1ngsA1 GLY 440 H -0.04 0.31 0.37 -0.55 8.43 8.53 1ngsA1 GLY 440 HA2 0.16 0.31 1.18 -0.51 4.01 5.15 1ngsA1 GLY 440 HA3 0.14 0.01 0.43 -0.51 4.01 4.09 1ngsA1 THR 441 H 0.22 0.66 0.38 -0.55 8.28 8.99 1ngsA1 THR 441 HA -0.01 0.04 0.36 -0.75 4.39 4.03 1ngsA1 THR 441 HB 0.19 0.09 -0.19 -0.04 4.32 4.36 1ngsA1 THR 441 HG23 0.35 0.06 -0.33 -0.04 1.22 1.25 1ngsA1 PHE 442 H 0.07 0.14 0.13 -0.55 8.34 8.13 1ngsA1 PHE 442 HA 0.04 0.21 0.68 -0.75 4.62 4.80 1ngsA1 PHE 442 HB2 0.00 -0.09 0.13 -0.04 3.15 3.15 1ngsA1 PHE 442 HB3 -0.11 0.11 0.07 -0.04 3.06 3.08 1ngsA1 PHE 442 HD2 0.05 0.02 -0.09 -0.04 7.28 7.22 1ngsA1 PHE 442 HE2 -0.12 0.01 -0.06 -0.04 7.38 7.17 1ngsA1 PHE 442 HZ -0.13 0.02 -0.01 -0.04 7.32 7.17 1ngsA1 LEU 443 H 0.16 0.91 0.09 -0.55 8.37 8.98 1ngsA1 LEU 443 HA 0.05 0.02 0.22 -0.75 4.35 3.88 1ngsA1 LEU 443 HB2 0.06 0.14 -0.07 -0.04 1.64 1.73 1ngsA1 LEU 443 HB3 0.02 0.09 -0.02 -0.04 1.64 1.68 1ngsA1 LEU 443 HG 0.00 -0.10 -0.18 -0.04 1.64 1.32 1ngsA1 LEU 443 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 1ngsA1 LEU 443 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1ngsA1 ASN 444 H -0.12 0.23 -0.31 -0.55 8.53 7.79 1ngsA1 ASN 444 HA -0.10 -0.03 0.28 -0.75 4.76 4.16 1ngsA1 ASN 444 HB2 -0.29 0.18 -0.06 -0.04 2.88 2.67 1ngsA1 ASN 444 HB3 -1.00 0.03 -0.08 -0.04 2.79 1.70 1ngsA1 ASN 444 HD21 -0.09 -0.00 -0.13 -0.04 7.03 6.77 1ngsA1 ASN 444 HD22 -0.62 0.11 -0.05 -0.04 7.74 7.13 1ngsA1 PHE 445 H -0.07 0.66 -0.22 -0.55 8.34 8.16 1ngsA1 PHE 445 HA 0.00 0.18 0.94 -0.75 4.62 4.99 1ngsA1 PHE 445 HB2 -0.10 0.01 0.11 -0.04 3.15 3.13 1ngsA1 PHE 445 HB3 -0.31 -0.06 0.17 -0.04 3.06 2.82 1ngsA1 PHE 445 HD2 -0.17 -0.04 0.00 -0.04 7.28 7.02 1ngsA1 PHE 445 HE2 -0.10 0.04 -0.00 -0.04 7.38 7.28 1ngsA1 PHE 445 HZ -0.85 0.04 -0.04 -0.04 7.32 6.43 1ngsA1 VAL 446 H 0.01 0.49 -0.23 -0.55 8.24 7.97 1ngsA1 VAL 446 HA -0.28 0.06 0.37 -0.75 4.13 3.53 1ngsA1 VAL 446 HB -0.20 0.13 0.01 -0.04 2.12 2.02 1ngsA1 VAL 446 HG13 -1.26 0.01 -0.11 -0.04 0.97 -0.43 1ngsA1 VAL 446 HG23 -0.16 0.01 -0.13 -0.04 0.95 0.64 1ngsA1 SER 447 H 0.10 0.24 -0.47 -0.55 8.46 7.77 1ngsA1 SER 447 HA 0.13 0.09 0.33 -0.75 4.49 4.28 1ngsA1 SER 447 HB2 0.19 0.09 -0.04 -0.04 3.95 4.15 1ngsA1 SER 447 HB3 0.07 -0.00 0.00 -0.04 3.93 3.97 1ngsA1 TYR 448 H 0.32 0.33 -0.48 -0.55 8.29 7.90 1ngsA1 TYR 448 HA -0.02 0.09 0.51 -0.75 4.56 4.38 1ngsA1 TYR 448 HB2 0.07 0.41 0.17 -0.04 3.06 3.67 1ngsA1 TYR 448 HB3 0.02 -0.17 -0.01 -0.04 2.98 2.78 1ngsA1 TYR 448 HD2 0.07 -0.06 0.03 -0.04 7.15 7.15 1ngsA1 TYR 448 HE2 0.03 0.03 0.02 -0.04 6.85 6.88 1ngsA1 ALA 449 H -0.00 0.49 -0.58 -0.55 8.40 7.76 1ngsA1 ALA 449 HA -0.39 0.05 0.75 -0.75 4.34 3.99 1ngsA1 ALA 449 HB3 0.09 0.02 -0.10 -0.04 1.41 1.37 1ngsA1 ALA 450 H -0.11 0.40 -0.35 -0.55 8.40 7.79 1ngsA1 ALA 450 HA 0.08 0.06 0.23 -0.75 4.34 3.95 1ngsA1 ALA 450 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 1ngsA1 GLY 451 H -0.39 0.07 -0.44 -0.55 8.43 7.12 1ngsA1 GLY 451 HA2 0.06 0.12 0.47 -0.51 4.01 4.15 1ngsA1 GLY 451 HA3 0.18 -0.01 0.25 -0.51 4.01 3.92 1ngsA1 ALA 452 H 0.22 0.20 -0.09 -0.55 8.40 8.19 1ngsA1 ALA 452 HA 0.17 0.11 0.40 -0.75 4.34 4.26 1ngsA1 ALA 452 HB3 0.27 0.03 -0.05 -0.04 1.41 1.62 1ngsA1 VAL 453 H 0.08 0.43 -0.07 -0.55 8.24 8.13 1ngsA1 VAL 453 HA 0.13 0.11 0.28 -0.75 4.13 3.89 1ngsA1 VAL 453 HB 0.02 -0.02 -0.02 -0.04 2.12 2.05 1ngsA1 VAL 453 HG13 -0.33 0.02 -0.14 -0.04 0.97 0.49 1ngsA1 VAL 453 HG23 -0.37 0.04 -0.10 -0.04 0.95 0.48 1ngsA1 ARG 454 H 0.09 0.40 -0.27 -0.55 8.46 8.12 1ngsA1 ARG 454 HA 0.08 0.10 0.33 -0.75 4.34 4.10 1ngsA1 ARG 454 HB2 0.08 -0.03 0.09 -0.04 1.90 2.00 1ngsA1 ARG 454 HB3 0.07 0.12 0.10 -0.04 1.80 2.05 1ngsA1 ARG 454 HG2 0.06 -0.00 -0.24 -0.04 1.67 1.44 1ngsA1 ARG 454 HG3 0.06 0.02 0.03 -0.04 1.67 1.74 1ngsA1 ARG 454 HD2 0.05 0.01 -0.01 -0.04 3.22 3.23 1ngsA1 ARG 454 HD3 0.04 -0.05 -0.01 -0.04 3.22 3.16 1ngsA1 LEU 455 H 0.09 0.26 -0.49 -0.55 8.37 7.69 1ngsA1 LEU 455 HA 0.07 0.02 0.60 -0.75 4.35 4.28 1ngsA1 LEU 455 HB2 0.10 0.16 0.15 -0.04 1.64 2.01 1ngsA1 LEU 455 HB3 0.09 -0.01 0.06 -0.04 1.64 1.74 1ngsA1 LEU 455 HG 0.07 0.09 0.03 -0.04 1.64 1.80 1ngsA1 LEU 455 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 1ngsA1 LEU 455 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.84 1ngsA1 SER 456 H 0.12 0.34 -0.13 -0.55 8.46 8.24 1ngsA1 SER 456 HA 0.25 0.01 0.52 -0.75 4.49 4.53 1ngsA1 SER 456 HB2 0.12 0.11 0.20 -0.04 3.95 4.34 1ngsA1 SER 456 HB3 0.14 0.14 0.15 -0.04 3.93 4.32 1ngsA1 ALA 457 H 0.06 0.22 -0.22 -0.55 8.40 7.92 1ngsA1 ALA 457 HA 0.03 0.29 0.56 -0.75 4.34 4.46 1ngsA1 ALA 457 HB3 0.04 0.08 0.07 -0.04 1.41 1.55 1ngsA1 LEU 458 H 0.05 0.45 0.06 -0.55 8.37 8.39 1ngsA1 LEU 458 HA 0.05 0.04 0.43 -0.75 4.35 4.11 1ngsA1 LEU 458 HB2 0.05 0.11 0.18 -0.04 1.64 1.94 1ngsA1 LEU 458 HB3 0.05 -0.06 0.13 -0.04 1.64 1.72 1ngsA1 LEU 458 HG 0.05 0.01 0.05 -0.04 1.64 1.71 1ngsA1 LEU 458 HD13 0.05 -0.04 -0.04 -0.04 0.93 0.87 1ngsA1 LEU 458 HD23 0.07 -0.00 -0.18 -0.04 0.89 0.74 1ngsA1 SER 459 H -0.01 0.45 -0.16 -0.55 8.46 8.19 1ngsA1 SER 459 HA 0.08 -0.01 0.61 -0.75 4.49 4.41 1ngsA1 SER 459 HB2 -0.80 0.07 -0.07 -0.04 3.95 3.10 1ngsA1 SER 459 HB3 -0.36 -0.05 0.01 -0.04 3.93 3.48 1ngsA1 GLY 460 H -0.03 0.19 -0.33 -0.55 8.43 7.72 1ngsA1 GLY 460 HA2 0.07 0.24 0.34 -0.51 4.01 4.15 1ngsA1 GLY 460 HA3 0.15 0.01 0.55 -0.51 4.01 4.21 1ngsA1 HIS 461 H -0.03 0.28 0.16 -0.55 8.41 8.26 1ngsA1 HIS 461 HA 0.04 0.30 0.69 -0.75 4.63 4.90 1ngsA1 HIS 461 HB2 -0.02 -0.19 0.17 -0.04 3.26 3.18 1ngsA1 HIS 461 HB3 -0.05 0.06 -0.00 -0.04 3.20 3.16 1ngsA1 HIS 461 HD2 -0.09 -0.09 -0.05 -0.04 6.97 6.69 1ngsA1 HIS 461 HE1 -1.38 0.09 -0.02 -0.04 7.75 6.39 1ngsA1 PRO 462 HA 0.07 0.02 -0.11 -0.51 4.44 3.91 1ngsA1 PRO 462 HB2 0.03 0.16 0.09 -0.04 2.28 2.53 1ngsA1 PRO 462 HB3 0.03 -0.31 -0.44 -0.04 2.02 1.26 1ngsA1 PRO 462 HG2 0.04 0.02 -0.00 -0.04 2.03 2.04 1ngsA1 PRO 462 HG3 -0.01 0.10 0.01 -0.04 2.03 2.09 1ngsA1 PRO 462 HD2 0.11 0.05 0.10 -0.04 3.68 3.90 1ngsA1 PRO 462 HD3 0.06 0.38 -0.17 -0.04 3.65 3.88 1ngsA1 VAL 463 H 0.09 0.40 -0.14 -0.55 8.24 8.04 1ngsA1 VAL 463 HA 0.02 0.29 0.52 -0.75 4.13 4.21 1ngsA1 VAL 463 HB -0.09 -0.07 -0.08 -0.04 2.12 1.85 1ngsA1 VAL 463 HG13 -0.01 0.03 -0.23 -0.04 0.97 0.72 1ngsA1 VAL 463 HG23 0.15 -0.02 -0.15 -0.04 0.95 0.88 1ngsA1 ILE 464 H -0.00 0.48 0.24 -0.55 8.25 8.42 1ngsA1 ILE 464 HA 0.11 0.26 1.17 -0.75 4.18 4.97 1ngsA1 ILE 464 HB 0.12 0.01 0.09 -0.04 1.89 2.07 1ngsA1 ILE 464 HG12 0.03 -0.09 -0.23 -0.04 1.49 1.16 1ngsA1 ILE 464 HG13 0.05 0.13 -0.61 -0.04 1.21 0.74 1ngsA1 ILE 464 HG23 -0.01 -0.07 -0.27 -0.04 0.93 0.54 1ngsA1 ILE 464 HD13 0.04 0.03 -0.25 -0.04 0.88 0.66 1ngsA1 TRP 465 H 0.29 0.73 0.35 -0.55 7.97 8.79 1ngsA1 TRP 465 HA 0.03 0.21 1.00 -0.75 4.62 5.11 1ngsA1 TRP 465 HB2 -0.08 0.03 0.29 -0.04 3.23 3.43 1ngsA1 TRP 465 HB3 -0.04 -0.13 -0.06 -0.04 3.23 2.96 1ngsA1 TRP 465 HD1 -0.09 0.22 -0.13 -0.04 7.22 7.19 1ngsA1 TRP 465 HE1 -0.08 0.05 -0.12 -0.04 10.20 10.01 1ngsA1 TRP 465 HE3 -0.03 -0.03 -0.19 -0.04 7.59 7.30 1ngsA1 TRP 465 HZ2 -0.05 -0.05 -0.04 -0.04 7.44 7.25 1ngsA1 TRP 465 HZ3 -0.05 -0.10 -0.19 -0.04 7.13 6.75 1ngsA1 TRP 465 HH2 -0.06 0.03 -0.06 -0.04 7.19 7.05 1ngsA1 VAL 466 H 0.20 0.74 0.24 -0.55 8.24 8.87 1ngsA1 VAL 466 HA 0.16 0.14 0.73 -0.75 4.13 4.39 1ngsA1 VAL 466 HB 0.26 -0.07 0.11 -0.04 2.12 2.38 1ngsA1 VAL 466 HG13 0.23 -0.02 -0.05 -0.04 0.97 1.10 1ngsA1 VAL 466 HG23 0.26 0.04 -0.17 -0.04 0.95 1.03 1ngsA1 ALA 467 H 0.17 0.48 0.01 -0.55 8.40 8.52 1ngsA1 ALA 467 HA 0.23 0.23 0.83 -0.75 4.34 4.87 1ngsA1 ALA 467 HB3 0.10 -0.03 -0.02 -0.04 1.41 1.42 1ngsA1 THR 468 H 0.26 0.45 0.29 -0.55 8.28 8.74 1ngsA1 THR 468 HA 0.18 0.11 0.75 -0.75 4.39 4.68 1ngsA1 THR 468 HB 0.44 -0.11 0.11 -0.04 4.32 4.72 1ngsA1 THR 468 HG23 0.22 0.04 0.01 -0.04 1.22 1.45 1ngsA1 HIS 469 H 0.16 0.20 0.06 -0.55 8.41 8.28 1ngsA1 HIS 469 HA -0.08 -0.12 0.37 -0.75 4.63 4.05 1ngsA1 HIS 469 HB2 -0.39 0.06 -0.07 -0.04 3.26 2.82 1ngsA1 HIS 469 HB3 -0.37 0.03 0.24 -0.04 3.20 3.06 1ngsA1 HIS 469 HD2 -0.45 0.00 0.06 -0.04 6.97 6.54 1ngsA1 HIS 469 HE1 0.11 0.26 0.04 -0.04 7.75 8.11 1ngsA1 ASP 470 H 0.02 0.27 0.06 -0.55 8.40 8.21 1ngsA1 ASP 470 HA 0.01 0.13 0.26 -0.75 4.63 4.28 1ngsA1 ASP 470 HB2 0.02 0.02 0.04 -0.04 2.71 2.75 1ngsA1 ASP 470 HB3 0.05 0.10 -0.10 -0.04 2.70 2.71 1ngsA1 SER 471 H -0.04 0.09 -0.17 -0.55 8.46 7.79 1ngsA1 SER 471 HA -0.08 0.36 0.64 -0.75 4.49 4.65 1ngsA1 SER 471 HB2 -0.17 0.02 0.25 -0.04 3.95 4.01 1ngsA1 SER 471 HB3 -0.06 0.20 -0.19 -0.04 3.93 3.83 1ngsA1 ILE 472 H -0.23 0.37 0.21 -0.55 8.25 8.06 1ngsA1 ILE 472 HA -0.10 0.10 0.45 -0.75 4.18 3.87 1ngsA1 ILE 472 HB -0.16 0.02 0.14 -0.04 1.89 1.85 1ngsA1 ILE 472 HG12 -0.54 0.01 0.11 -0.04 1.49 1.03 1ngsA1 ILE 472 HG13 -0.94 -0.04 -0.27 -0.04 1.21 -0.08 1ngsA1 ILE 472 HG23 -0.27 0.05 0.10 -0.04 0.93 0.77 1ngsA1 ILE 472 HD13 -0.59 0.03 -0.13 -0.04 0.88 0.15 1ngsA1 GLY 473 H -0.09 0.02 -0.66 -0.55 8.43 7.16 1ngsA1 GLY 473 HA2 0.26 0.11 0.48 -0.51 4.01 4.35 1ngsA1 GLY 473 HA3 0.17 -0.04 0.25 -0.51 4.01 3.88 1ngsA1 VAL 474 H -0.05 0.53 -0.29 -0.55 8.24 7.88 1ngsA1 VAL 474 HA -0.11 -0.02 0.53 -0.75 4.13 3.77 1ngsA1 VAL 474 HB -0.04 0.05 0.10 -0.04 2.12 2.19 1ngsA1 VAL 474 HG13 0.00 -0.02 -0.22 -0.04 0.97 0.69 1ngsA1 VAL 474 HG23 -0.06 -0.01 0.09 -0.04 0.95 0.93 1ngsA1 GLY 475 H -0.02 0.31 -0.15 -0.55 8.43 8.02 1ngsA1 GLY 475 HA2 0.01 0.14 0.36 -0.51 4.01 4.00 1ngsA1 GLY 475 HA3 0.00 -0.03 0.57 -0.51 4.01 4.05 1ngsA1 GLU 476 H -0.00 0.14 0.25 -0.55 8.60 8.45 1ngsA1 GLU 476 HA -0.01 -0.04 0.44 -0.75 4.29 3.92 1ngsA1 GLU 476 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 1ngsA1 GLU 476 HB3 -0.01 0.06 -0.00 -0.04 1.99 1.99 1ngsA1 GLU 476 HG2 -0.01 0.05 -0.05 -0.04 2.34 2.30 1ngsA1 GLU 476 HG3 -0.01 -0.08 -0.26 -0.04 2.34 1.95 1ngsA1 ASP 477 H -0.04 0.14 -0.33 -0.55 8.40 7.62 1ngsA1 ASP 477 HA -0.12 0.08 0.42 -0.75 4.63 4.26 1ngsA1 ASP 477 HB2 -0.08 -0.02 -0.07 -0.04 2.71 2.49 1ngsA1 ASP 477 HB3 -0.43 0.01 -0.09 -0.04 2.70 2.15 1ngsA1 GLY 478 H -0.01 0.29 -0.35 -0.55 8.43 7.82 1ngsA1 GLY 478 HA2 0.02 0.13 -0.02 -0.51 4.01 3.63 1ngsA1 GLY 478 HA3 0.02 0.17 0.34 -0.51 4.01 4.03 1ngsA1 PRO 479 HA 0.08 -0.01 0.31 -0.51 4.44 4.31 1ngsA1 PRO 479 HB2 -0.01 0.07 -0.07 -0.04 2.28 2.24 1ngsA1 PRO 479 HB3 0.11 0.08 -0.11 -0.04 2.02 2.05 1ngsA1 PRO 479 HG2 0.02 0.05 0.03 -0.04 2.03 2.08 1ngsA1 PRO 479 HG3 0.04 0.14 -0.02 -0.04 2.03 2.14 1ngsA1 PRO 479 HD2 0.03 0.20 0.10 -0.04 3.68 3.98 1ngsA1 PRO 479 HD3 0.05 0.04 -0.11 -0.04 3.65 3.58 1ngsA1 THR 480 H 0.09 0.19 -0.24 -0.55 8.28 7.77 1ngsA1 THR 480 HA 0.05 0.08 0.40 -0.75 4.39 4.16 1ngsA1 THR 480 HB 0.19 0.00 0.06 -0.04 4.32 4.54 1ngsA1 THR 480 HG23 0.06 -0.00 0.01 -0.04 1.22 1.24 1ngsA1 HIS 481 H 0.18 0.38 -0.46 -0.55 8.41 7.96 1ngsA1 HIS 481 HA -0.16 0.17 0.87 -0.75 4.63 4.76 1ngsA1 HIS 481 HB2 0.02 0.11 -0.20 -0.04 3.26 3.15 1ngsA1 HIS 481 HB3 -0.05 -0.08 -0.09 -0.04 3.20 2.94 1ngsA1 HIS 481 HD2 0.33 -0.05 -0.02 -0.04 6.97 7.17 1ngsA1 HIS 481 HE1 0.19 0.01 -0.08 -0.04 7.75 7.83 1ngsA1 GLN 482 H 0.05 0.16 -0.07 -0.55 8.47 8.06 1ngsA1 GLN 482 HA -0.04 0.16 0.56 -0.75 4.36 4.28 1ngsA1 GLN 482 HB2 0.03 -0.07 0.04 -0.04 2.15 2.10 1ngsA1 GLN 482 HB3 -0.04 0.01 -0.15 -0.04 2.02 1.80 1ngsA1 GLN 482 HG2 -0.04 -0.07 -0.11 -0.04 2.40 2.15 1ngsA1 GLN 482 HG3 0.02 0.08 -0.17 -0.04 2.39 2.28 1ngsA1 GLN 482 HE21 0.03 0.50 0.26 -0.04 6.97 7.71 1ngsA1 GLN 482 HE22 -0.01 -0.20 0.18 -0.04 7.69 7.61 1ngsA1 PRO 483 HA -0.03 0.01 0.41 -0.51 4.44 4.33 1ngsA1 PRO 483 HB2 -0.04 0.14 -0.02 -0.04 2.28 2.32 1ngsA1 PRO 483 HB3 -0.03 -0.08 -0.00 -0.04 2.02 1.86 1ngsA1 PRO 483 HG2 -0.03 0.05 -0.01 -0.04 2.03 1.99 1ngsA1 PRO 483 HG3 -0.08 -0.05 -0.02 -0.04 2.03 1.84 1ngsA1 PRO 483 HD2 -0.06 -0.06 -0.09 -0.04 3.68 3.43 1ngsA1 PRO 483 HD3 -0.07 0.42 0.36 -0.04 3.65 4.32 1ngsA1 ILE 484 H -0.01 -0.10 0.23 -0.55 8.25 7.82 1ngsA1 ILE 484 HA -0.10 0.27 0.92 -0.75 4.18 4.52 1ngsA1 ILE 484 HB -0.09 -0.07 0.12 -0.04 1.89 1.81 1ngsA1 ILE 484 HG12 0.01 0.07 -0.20 -0.04 1.49 1.33 1ngsA1 ILE 484 HG13 -0.16 0.03 -0.13 -0.04 1.21 0.90 1ngsA1 ILE 484 HG23 -0.22 0.03 -0.16 -0.04 0.93 0.54 1ngsA1 ILE 484 HD13 -0.18 0.06 0.09 -0.04 0.88 0.81 1ngsA1 GLU 485 H -0.03 0.10 0.22 -0.55 8.60 8.34 1ngsA1 GLU 485 HA -0.05 0.16 0.70 -0.75 4.29 4.35 1ngsA1 GLU 485 HB2 -0.06 0.08 0.09 -0.04 2.09 2.15 1ngsA1 GLU 485 HB3 -0.07 0.04 0.06 -0.04 1.99 1.98 1ngsA1 GLU 485 HG2 -0.02 0.03 -0.45 -0.04 2.34 1.86 1ngsA1 GLU 485 HG3 -0.04 0.10 -0.05 -0.04 2.34 2.30 1ngsA1 THR 486 H -0.01 -0.04 -0.06 -0.55 8.28 7.62 1ngsA1 THR 486 HA 0.01 0.12 0.31 -0.75 4.39 4.08 1ngsA1 THR 486 HB 0.02 0.02 -0.00 -0.04 4.32 4.32 1ngsA1 THR 486 HG23 0.14 0.06 -0.11 -0.04 1.22 1.28 1ngsA1 LEU 487 H -0.01 0.10 -0.16 -0.55 8.37 7.75 1ngsA1 LEU 487 HA 0.01 0.14 0.37 -0.75 4.35 4.11 1ngsA1 LEU 487 HB2 -0.08 -0.02 -0.03 -0.04 1.64 1.47 1ngsA1 LEU 487 HB3 -0.16 0.12 -0.05 -0.04 1.64 1.51 1ngsA1 LEU 487 HG -0.02 -0.08 -0.03 -0.04 1.64 1.47 1ngsA1 LEU 487 HD13 -0.03 0.02 -0.07 -0.04 0.93 0.81 1ngsA1 LEU 487 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.74 1ngsA1 ALA 488 H -0.05 0.02 -0.26 -0.55 8.40 7.56 1ngsA1 ALA 488 HA -0.12 0.09 0.26 -0.75 4.34 3.82 1ngsA1 ALA 488 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.34 1ngsA1 HIS 489 H -0.02 0.43 -0.29 -0.55 8.41 7.99 1ngsA1 HIS 489 HA -0.19 0.05 0.39 -0.75 4.63 4.13 1ngsA1 HIS 489 HB2 -0.26 -0.07 0.04 -0.04 3.26 2.93 1ngsA1 HIS 489 HB3 -0.40 0.18 0.16 -0.04 3.20 3.09 1ngsA1 HIS 489 HD2 -0.59 -0.09 -0.04 -0.04 6.97 6.21 1ngsA1 HIS 489 HE1 -0.29 0.04 -0.10 -0.04 7.75 7.36 1ngsA1 PHE 490 H -0.24 0.41 -0.02 -0.55 8.34 7.94 1ngsA1 PHE 490 HA -0.31 0.06 0.40 -0.75 4.62 4.01 1ngsA1 PHE 490 HB2 -0.23 -0.02 0.09 -0.04 3.15 2.94 1ngsA1 PHE 490 HB3 -0.23 0.07 -0.01 -0.04 3.06 2.84 1ngsA1 PHE 490 HD2 -0.31 0.06 -0.07 -0.04 7.28 6.92 1ngsA1 PHE 490 HE2 -0.29 -0.07 -0.13 -0.04 7.38 6.85 1ngsA1 PHE 490 HZ -0.31 -0.05 -0.20 -0.04 7.32 6.71 1ngsA1 ARG 491 H -0.07 0.46 -0.41 -0.55 8.46 7.89 1ngsA1 ARG 491 HA -0.04 0.12 0.55 -0.75 4.34 4.22 1ngsA1 ARG 491 HB2 -0.20 0.02 0.01 -0.04 1.90 1.69 1ngsA1 ARG 491 HB3 -0.13 -0.03 0.08 -0.04 1.80 1.67 1ngsA1 ARG 491 HG2 -0.29 -0.02 -0.01 -0.04 1.67 1.30 1ngsA1 ARG 491 HG3 -0.30 0.10 -0.04 -0.04 1.67 1.39 1ngsA1 ARG 491 HD2 -2.09 0.02 -0.02 -0.04 3.22 1.09 1ngsA1 ARG 491 HD3 -1.14 -0.02 0.01 -0.04 3.22 2.03 1ngsA1 SER 492 H -0.01 0.40 -0.41 -0.55 8.46 7.89 1ngsA1 SER 492 HA 0.01 0.09 0.67 -0.75 4.49 4.50 1ngsA1 SER 492 HB2 0.02 0.19 0.10 -0.04 3.95 4.22 1ngsA1 SER 492 HB3 0.00 -0.10 0.06 -0.04 3.93 3.85 1ngsA1 LEU 493 H 0.02 0.12 -0.30 -0.55 8.37 7.66 1ngsA1 LEU 493 HA 0.04 0.08 0.66 -0.75 4.35 4.38 1ngsA1 LEU 493 HB2 0.04 -0.12 0.01 -0.04 1.64 1.52 1ngsA1 LEU 493 HB3 0.07 0.14 0.07 -0.04 1.64 1.88 1ngsA1 LEU 493 HG 0.05 0.29 -0.26 -0.04 1.64 1.69 1ngsA1 LEU 493 HD13 0.06 -0.01 0.04 -0.04 0.93 0.97 1ngsA1 LEU 493 HD23 0.11 -0.05 -0.12 -0.04 0.89 0.79 1ngsA1 PRO 494 HA 0.10 0.03 0.41 -0.51 4.44 4.47 1ngsA1 PRO 494 HB2 0.06 0.07 -0.03 -0.04 2.28 2.34 1ngsA1 PRO 494 HB3 0.07 0.00 0.06 -0.04 2.02 2.11 1ngsA1 PRO 494 HG2 0.05 -0.01 0.05 -0.04 2.03 2.08 1ngsA1 PRO 494 HG3 0.05 0.06 0.03 -0.04 2.03 2.13 1ngsA1 PRO 494 HD2 0.05 0.06 0.15 -0.04 3.68 3.90 1ngsA1 PRO 494 HD3 0.04 0.16 0.27 -0.04 3.65 4.08 1ngsA1 ASN 495 H 0.18 0.05 0.11 -0.55 8.53 8.32 1ngsA1 ASN 495 HA 0.09 -0.05 0.32 -0.75 4.76 4.37 1ngsA1 ASN 495 HB2 0.09 -0.11 -0.15 -0.04 2.88 2.68 1ngsA1 ASN 495 HB3 0.05 0.18 0.01 -0.04 2.79 2.99 1ngsA1 ASN 495 HD21 0.08 0.48 0.30 -0.04 7.03 7.85 1ngsA1 ASN 495 HD22 0.05 0.44 0.33 -0.04 7.74 8.51 1ngsA1 ILE 496 H -0.22 0.17 -0.07 -0.55 8.25 7.59 1ngsA1 ILE 496 HA -0.24 0.23 0.42 -0.75 4.18 3.84 1ngsA1 ILE 496 HB -0.06 0.17 -0.18 -0.04 1.89 1.78 1ngsA1 ILE 496 HG12 -0.13 0.02 -0.25 -0.04 1.49 1.08 1ngsA1 ILE 496 HG13 -0.09 0.11 -0.26 -0.04 1.21 0.93 1ngsA1 ILE 496 HG23 -0.02 -0.02 -0.19 -0.04 0.93 0.66 1ngsA1 ILE 496 HD13 -0.17 -0.05 -0.16 -0.04 0.88 0.46 1ngsA1 GLN 497 H -0.25 0.65 0.17 -0.55 8.47 8.49 1ngsA1 GLN 497 HA -0.22 -0.05 0.72 -0.75 4.36 4.06 1ngsA1 GLN 497 HB2 0.14 0.01 0.14 -0.04 2.15 2.40 1ngsA1 GLN 497 HB3 -0.13 -0.11 0.00 -0.04 2.02 1.74 1ngsA1 GLN 497 HG2 0.15 -0.09 -0.07 -0.04 2.40 2.35 1ngsA1 GLN 497 HG3 -0.43 0.07 -0.06 -0.04 2.39 1.92 1ngsA1 GLN 497 HE21 0.16 0.12 -0.15 -0.04 6.97 7.06 1ngsA1 GLN 497 HE22 0.02 0.28 -0.28 -0.04 7.69 7.66 1ngsA1 VAL 498 H -0.24 0.06 0.02 -0.55 8.24 7.53 1ngsA1 VAL 498 HA -0.07 0.22 0.95 -0.75 4.13 4.47 1ngsA1 VAL 498 HB -0.21 -0.09 0.17 -0.04 2.12 1.96 1ngsA1 VAL 498 HG13 -0.10 -0.02 -0.04 -0.04 0.97 0.76 1ngsA1 VAL 498 HG23 -0.09 0.04 -0.39 -0.04 0.95 0.47 1ngsA1 TRP 499 H 0.18 0.40 0.14 -0.55 7.97 8.13 1ngsA1 TRP 499 HA 0.05 0.39 0.82 -0.75 4.62 5.13 1ngsA1 TRP 499 HB2 -0.02 0.04 0.21 -0.04 3.23 3.42 1ngsA1 TRP 499 HB3 0.02 -0.09 0.07 -0.04 3.23 3.19 1ngsA1 TRP 499 HD1 -0.01 0.03 -0.09 -0.04 7.22 7.10 1ngsA1 TRP 499 HE1 0.07 0.10 -0.09 -0.04 10.20 10.25 1ngsA1 TRP 499 HE3 0.08 -0.10 -0.07 -0.04 7.59 7.46 1ngsA1 TRP 499 HZ2 0.13 0.10 -0.06 -0.04 7.44 7.57 1ngsA1 TRP 499 HZ3 0.12 -0.01 -0.10 -0.04 7.13 7.09 1ngsA1 TRP 499 HH2 0.11 0.13 -0.09 -0.04 7.19 7.30 1ngsA1 ARG 500 H 0.24 0.44 0.24 -0.55 8.46 8.83 1ngsA1 ARG 500 HA 0.13 0.28 0.77 -0.75 4.34 4.77 1ngsA1 ARG 500 HB2 0.05 0.10 -0.14 -0.04 1.90 1.86 1ngsA1 ARG 500 HB3 0.10 -0.10 0.21 -0.04 1.80 1.97 1ngsA1 ARG 500 HG2 0.08 -0.04 0.04 -0.04 1.67 1.70 1ngsA1 ARG 500 HG3 0.06 0.04 0.07 -0.04 1.67 1.79 1ngsA1 ARG 500 HD2 0.04 0.07 -0.06 -0.04 3.22 3.23 1ngsA1 ARG 500 HD3 0.08 -0.11 -0.14 -0.04 3.22 3.01 1ngsA1 PRO 501 HA 0.22 -0.03 0.48 -0.51 4.44 4.60 1ngsA1 PRO 501 HB2 0.11 -0.04 -0.24 -0.04 2.28 2.07 1ngsA1 PRO 501 HB3 0.16 0.22 -0.28 -0.04 2.02 2.08 1ngsA1 PRO 501 HG2 0.11 -0.01 -0.02 -0.04 2.03 2.06 1ngsA1 PRO 501 HG3 0.09 0.11 -0.05 -0.04 2.03 2.14 1ngsA1 PRO 501 HD2 0.16 0.34 -0.02 -0.04 3.68 4.12 1ngsA1 PRO 501 HD3 0.31 0.12 -0.08 -0.04 3.65 3.95 1ngsA1 ALA 502 H 0.14 0.05 0.21 -0.55 8.40 8.25 1ngsA1 ALA 502 HA 0.06 0.15 0.77 -0.75 4.34 4.57 1ngsA1 ALA 502 HB3 0.07 -0.01 0.07 -0.04 1.41 1.50 1ngsA1 ASP 503 H 0.07 0.01 0.09 -0.55 8.40 8.01 1ngsA1 ASP 503 HA -0.03 0.32 0.57 -0.75 4.63 4.73 1ngsA1 ASP 503 HB2 -0.04 0.03 0.17 -0.04 2.71 2.83 1ngsA1 ASP 503 HB3 0.01 0.23 -0.21 -0.04 2.70 2.69 1ngsA1 GLY 504 H -0.21 0.25 0.06 -0.55 8.43 7.98 1ngsA1 GLY 504 HA2 -0.19 0.13 0.24 -0.51 4.01 3.69 1ngsA1 GLY 504 HA3 -0.71 0.14 0.26 -0.51 4.01 3.18 1ngsA1 ASN 505 H 0.09 0.06 -0.16 -0.55 8.53 7.98 1ngsA1 ASN 505 HA 0.13 0.27 0.40 -0.75 4.76 4.81 1ngsA1 ASN 505 HB2 0.09 -0.07 -0.12 -0.04 2.88 2.74 1ngsA1 ASN 505 HB3 0.05 -0.08 -0.25 -0.04 2.79 2.47 1ngsA1 ASN 505 HD21 0.10 0.38 0.00 -0.04 7.03 7.48 1ngsA1 ASN 505 HD22 0.09 -0.05 -0.23 -0.04 7.74 7.51 1ngsA1 GLU 506 H 0.08 0.02 -0.31 -0.55 8.60 7.85 1ngsA1 GLU 506 HA 0.09 0.18 0.54 -0.75 4.29 4.34 1ngsA1 GLU 506 HB2 0.12 -0.22 0.17 -0.04 2.09 2.12 1ngsA1 GLU 506 HB3 0.19 0.04 0.13 -0.04 1.99 2.31 1ngsA1 GLU 506 HG2 0.24 0.15 0.04 -0.04 2.34 2.72 1ngsA1 GLU 506 HG3 0.20 -0.07 0.00 -0.04 2.34 2.43 1ngsA1 VAL 507 H 0.06 0.35 -0.25 -0.55 8.24 7.86 1ngsA1 VAL 507 HA 0.06 0.05 0.44 -0.75 4.13 3.93 1ngsA1 VAL 507 HB 0.09 0.14 0.02 -0.04 2.12 2.33 1ngsA1 VAL 507 HG13 0.23 0.01 -0.20 -0.04 0.97 0.97 1ngsA1 VAL 507 HG23 0.07 0.04 -0.11 -0.04 0.95 0.90 1ngsA1 SER 508 H 0.07 0.31 -0.20 -0.55 8.46 8.10 1ngsA1 SER 508 HA 0.06 0.10 0.39 -0.75 4.49 4.29 1ngsA1 SER 508 HB2 0.03 -0.02 0.15 -0.04 3.95 4.06 1ngsA1 SER 508 HB3 -0.04 0.01 -0.03 -0.04 3.93 3.83 1ngsA1 ALA 509 H -0.06 0.21 -0.34 -0.55 8.40 7.67 1ngsA1 ALA 509 HA -0.14 0.10 0.48 -0.75 4.34 4.03 1ngsA1 ALA 509 HB3 -0.08 0.02 0.02 -0.04 1.41 1.32 1ngsA1 ALA 510 H -0.32 0.30 -0.30 -0.55 8.40 7.54 1ngsA1 ALA 510 HA -2.40 0.04 0.35 -0.75 4.34 1.57 1ngsA1 ALA 510 HB3 -0.35 0.02 0.12 -0.04 1.41 1.15 1ngsA1 TYR 511 H -0.05 0.49 -0.19 -0.55 8.29 7.99 1ngsA1 TYR 511 HA -0.12 0.06 0.33 -0.75 4.56 4.08 1ngsA1 TYR 511 HB2 -0.05 0.04 0.09 -0.04 3.06 3.11 1ngsA1 TYR 511 HB3 0.05 0.04 -0.09 -0.04 2.98 2.94 1ngsA1 TYR 511 HD2 -0.05 0.11 -0.05 -0.04 7.15 7.12 1ngsA1 TYR 511 HE2 -0.11 -0.03 -0.08 -0.04 6.85 6.59 1ngsA1 LYS 512 H -0.03 0.39 -0.24 -0.55 8.42 7.99 1ngsA1 LYS 512 HA 0.51 0.08 0.47 -0.75 4.32 4.63 1ngsA1 LYS 512 HB2 -0.09 -0.05 0.07 -0.04 1.87 1.76 1ngsA1 LYS 512 HB3 -0.06 0.17 0.16 -0.04 1.79 2.01 1ngsA1 LYS 512 HG2 -0.06 -0.02 0.08 -0.04 1.46 1.42 1ngsA1 LYS 512 HG3 0.05 0.07 -0.32 -0.04 1.46 1.22 1ngsA1 LYS 512 HD2 -0.14 -0.04 -0.04 -0.04 1.69 1.43 1ngsA1 LYS 512 HD3 -0.05 -0.03 -0.07 -0.04 1.68 1.50 1ngsA1 LYS 512 HE2 0.05 0.06 -0.09 -0.04 2.99 2.97 1ngsA1 LYS 512 HE3 -0.14 -0.02 -0.02 -0.04 2.99 2.76 1ngsA1 ASN 513 H -0.16 0.50 -0.14 -0.55 8.53 8.19 1ngsA1 ASN 513 HA 0.13 0.06 0.35 -0.75 4.76 4.55 1ngsA1 ASN 513 HB2 -0.17 0.06 0.12 -0.04 2.88 2.85 1ngsA1 ASN 513 HB3 0.38 -0.02 -0.02 -0.04 2.79 3.09 1ngsA1 ASN 513 HD21 0.30 0.25 0.11 -0.04 7.03 7.64 1ngsA1 ASN 513 HD22 0.50 -0.06 0.01 -0.04 7.74 8.14 1ngsA1 SER 514 H -0.12 0.35 -0.23 -0.55 8.46 7.92 1ngsA1 SER 514 HA 0.10 0.07 0.33 -0.75 4.49 4.24 1ngsA1 SER 514 HB2 -0.08 0.00 -0.01 -0.04 3.95 3.82 1ngsA1 SER 514 HB3 -0.01 0.01 -0.10 -0.04 3.93 3.80 1ngsA1 LEU 515 H 0.08 0.39 -0.18 -0.55 8.37 8.11 1ngsA1 LEU 515 HA -0.03 0.18 0.50 -0.75 4.35 4.25 1ngsA1 LEU 515 HB2 0.07 0.06 0.12 -0.04 1.64 1.85 1ngsA1 LEU 515 HB3 -0.41 -0.03 -0.07 -0.04 1.64 1.09 1ngsA1 LEU 515 HG 0.08 -0.08 -0.02 -0.04 1.64 1.59 1ngsA1 LEU 515 HD13 -0.04 -0.04 -0.08 -0.04 0.93 0.73 1ngsA1 LEU 515 HD23 -0.08 0.03 -0.03 -0.04 0.89 0.77 1ngsA1 GLU 516 H 0.14 0.40 -0.19 -0.55 8.60 8.41 1ngsA1 GLU 516 HA 0.04 0.05 0.55 -0.75 4.29 4.19 1ngsA1 GLU 516 HB2 0.18 0.09 0.10 -0.04 2.09 2.41 1ngsA1 GLU 516 HB3 0.15 -0.09 0.05 -0.04 1.99 2.06 1ngsA1 GLU 516 HG2 0.35 -0.04 0.04 -0.04 2.34 2.65 1ngsA1 GLU 516 HG3 0.59 0.04 0.06 -0.04 2.34 2.98 1ngsA1 SER 517 H 0.08 0.19 -0.61 -0.55 8.46 7.57 1ngsA1 SER 517 HA 0.10 -0.12 0.50 -0.75 4.49 4.21 1ngsA1 SER 517 HB2 0.13 0.02 0.13 -0.04 3.95 4.19 1ngsA1 SER 517 HB3 0.07 0.31 0.14 -0.04 3.93 4.41 1ngsA1 LYS 518 H 0.03 -0.04 0.23 -0.55 8.42 8.08 1ngsA1 LYS 518 HA -0.11 0.34 0.89 -0.75 4.32 4.68 1ngsA1 LYS 518 HB2 -0.09 -0.12 0.13 -0.04 1.87 1.76 1ngsA1 LYS 518 HB3 -0.48 0.01 0.08 -0.04 1.79 1.35 1ngsA1 LYS 518 HG2 -0.07 0.12 -0.02 -0.04 1.46 1.45 1ngsA1 LYS 518 HG3 -0.02 0.07 -0.09 -0.04 1.46 1.38 1ngsA1 LYS 518 HD2 -0.04 -0.05 0.05 -0.04 1.69 1.61 1ngsA1 LYS 518 HD3 -0.02 0.16 0.07 -0.04 1.68 1.85 1ngsA1 LYS 518 HE2 0.03 -0.02 0.05 -0.04 2.99 3.01 1ngsA1 LYS 518 HE3 0.03 0.02 0.05 -0.04 2.99 3.05 1ngsA1 HIS 519 H 0.06 -0.14 0.08 -0.55 8.41 7.87 1ngsA1 HIS 519 HA 0.09 0.58 0.85 -0.75 4.63 5.40 1ngsA1 HIS 519 HB2 0.09 -0.12 0.00 -0.04 3.26 3.19 1ngsA1 HIS 519 HB3 0.08 0.02 0.18 -0.04 3.20 3.44 1ngsA1 HIS 519 HD2 0.07 -0.09 -0.06 -0.04 6.97 6.84 1ngsA1 HIS 519 HE1 0.03 -0.00 0.00 -0.04 7.75 7.74 1ngsA1 THR 520 H 0.08 0.10 -0.12 -0.55 8.28 7.79 1ngsA1 THR 520 HA 0.02 0.35 0.90 -0.75 4.39 4.90 1ngsA1 THR 520 HB 0.02 -0.05 0.03 -0.04 4.32 4.29 1ngsA1 THR 520 HG23 -0.53 0.06 -0.29 -0.04 1.22 0.42 1ngsA1 PRO 521 HA 0.07 0.17 0.57 -0.51 4.44 4.74 1ngsA1 PRO 521 HB2 0.08 -0.12 0.02 -0.04 2.28 2.22 1ngsA1 PRO 521 HB3 0.10 0.13 0.19 -0.04 2.02 2.39 1ngsA1 PRO 521 HG2 -0.03 -0.11 0.04 -0.04 2.03 1.89 1ngsA1 PRO 521 HG3 0.04 -0.11 -0.28 -0.04 2.03 1.63 1ngsA1 PRO 521 HD2 -0.01 0.28 0.23 -0.04 3.68 4.14 1ngsA1 PRO 521 HD3 0.05 0.28 -0.16 -0.04 3.65 3.78 1ngsA1 SER 522 H 0.12 0.65 0.36 -0.55 8.46 9.04 1ngsA1 SER 522 HA 0.05 0.20 0.90 -0.75 4.49 4.88 1ngsA1 SER 522 HB2 0.14 0.16 -0.30 -0.04 3.95 3.91 1ngsA1 SER 522 HB3 0.09 0.01 -0.05 -0.04 3.93 3.94 1ngsA1 ILE 523 H 0.09 0.45 0.24 -0.55 8.25 8.47 1ngsA1 ILE 523 HA 0.14 0.12 0.91 -0.75 4.18 4.60 1ngsA1 ILE 523 HB -0.12 0.01 0.21 -0.04 1.89 1.94 1ngsA1 ILE 523 HG12 -0.41 -0.02 -0.07 -0.04 1.49 0.94 1ngsA1 ILE 523 HG13 -0.23 0.08 -0.35 -0.04 1.21 0.67 1ngsA1 ILE 523 HG23 -0.11 -0.04 -0.16 -0.04 0.93 0.57 1ngsA1 ILE 523 HD13 -0.93 -0.02 -0.10 -0.04 0.88 -0.21 1ngsA1 ILE 524 H 0.11 0.76 0.29 -0.55 8.25 8.85 1ngsA1 ILE 524 HA 0.17 0.20 0.97 -0.75 4.18 4.76 1ngsA1 ILE 524 HB -0.03 -0.04 0.16 -0.04 1.89 1.94 1ngsA1 ILE 524 HG12 -0.01 0.01 -0.20 -0.04 1.49 1.25 1ngsA1 ILE 524 HG13 -0.05 0.04 -0.22 -0.04 1.21 0.94 1ngsA1 ILE 524 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.73 1ngsA1 ILE 524 HD13 -0.70 0.02 -0.20 -0.04 0.88 -0.04 1ngsA1 ALA 525 H 0.10 0.78 0.23 -0.55 8.40 8.97 1ngsA1 ALA 525 HA 0.08 0.31 0.87 -0.75 4.34 4.84 1ngsA1 ALA 525 HB3 0.04 -0.03 0.13 -0.04 1.41 1.51 1ngsA1 LEU 526 H 0.11 0.64 0.28 -0.55 8.37 8.85 1ngsA1 LEU 526 HA 0.08 0.16 0.82 -0.75 4.35 4.66 1ngsA1 LEU 526 HB2 0.13 -0.03 -0.08 -0.04 1.64 1.62 1ngsA1 LEU 526 HB3 0.10 -0.10 -0.32 -0.04 1.64 1.28 1ngsA1 LEU 526 HG 0.11 0.15 -0.49 -0.04 1.64 1.37 1ngsA1 LEU 526 HD13 0.16 0.02 -0.13 -0.04 0.93 0.95 1ngsA1 LEU 526 HD23 0.10 0.06 -0.27 -0.04 0.89 0.74 1ngsA1 SER 527 H 0.04 0.11 0.15 -0.55 8.46 8.21 1ngsA1 SER 527 HA 0.00 -0.03 0.61 -0.75 4.49 4.32 1ngsA1 SER 527 HB2 0.00 -0.05 0.11 -0.04 3.95 3.98 1ngsA1 SER 527 HB3 0.02 0.06 0.12 -0.04 3.93 4.08 1ngsA1 ARG 528 H -0.10 0.02 0.20 -0.55 8.46 8.03 1ngsA1 ARG 528 HA -0.21 0.20 0.77 -0.75 4.34 4.35 1ngsA1 ARG 528 HB2 -0.70 -0.07 0.16 -0.04 1.90 1.26 1ngsA1 ARG 528 HB3 -0.21 0.02 0.13 -0.04 1.80 1.69 1ngsA1 ARG 528 HG2 -0.15 0.01 -0.07 -0.04 1.67 1.42 1ngsA1 ARG 528 HG3 -0.34 0.06 0.13 -0.04 1.67 1.48 1ngsA1 ARG 528 HD2 -0.16 0.03 0.09 -0.04 3.22 3.13 1ngsA1 ARG 528 HD3 -0.50 -0.08 0.14 -0.04 3.22 2.73 1ngsA1 GLN 529 H -0.04 -0.11 0.12 -0.55 8.47 7.89 1ngsA1 GLN 529 HA -0.02 0.17 0.47 -0.75 4.36 4.22 1ngsA1 GLN 529 HB2 -0.01 0.05 0.14 -0.04 2.15 2.29 1ngsA1 GLN 529 HB3 0.01 0.07 0.16 -0.04 2.02 2.21 1ngsA1 GLN 529 HG2 -0.03 0.10 -0.32 -0.04 2.40 2.11 1ngsA1 GLN 529 HG3 -0.03 0.07 -0.01 -0.04 2.39 2.37 1ngsA1 GLN 529 HE21 0.15 -0.10 0.01 -0.04 6.97 6.99 1ngsA1 GLN 529 HE22 0.01 0.14 -0.01 -0.04 7.69 7.79 1ngsA1 ASN 530 H -0.02 0.14 0.11 -0.55 8.53 8.22 1ngsA1 ASN 530 HA -0.02 0.00 0.12 -0.75 4.76 4.11 1ngsA1 ASN 530 HB2 -0.02 -0.02 0.03 -0.04 2.88 2.83 1ngsA1 ASN 530 HB3 -0.02 0.05 -0.34 -0.04 2.79 2.44 1ngsA1 ASN 530 HD21 -0.00 0.03 0.01 -0.04 7.03 7.03 1ngsA1 ASN 530 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.66 1ngsA1 LEU 531 H -0.03 0.51 0.02 -0.55 8.37 8.33 1ngsA1 LEU 531 HA -0.04 0.14 0.78 -0.75 4.35 4.47 1ngsA1 LEU 531 HB2 -0.02 0.03 0.19 -0.04 1.64 1.80 1ngsA1 LEU 531 HB3 -0.02 0.13 0.15 -0.04 1.64 1.86 1ngsA1 LEU 531 HG -0.02 -0.03 -0.25 -0.04 1.64 1.29 1ngsA1 LEU 531 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 1ngsA1 LEU 531 HD23 -0.04 0.00 0.05 -0.04 0.89 0.86 1ngsA1 PRO 532 HA -0.02 0.06 0.59 -0.51 4.44 4.56 1ngsA1 PRO 532 HB2 -0.01 0.18 -0.03 -0.04 2.28 2.38 1ngsA1 PRO 532 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1ngsA1 PRO 532 HG2 -0.01 -0.02 -0.17 -0.04 2.03 1.79 1ngsA1 PRO 532 HG3 -0.01 0.05 -0.01 -0.04 2.03 2.01 1ngsA1 PRO 532 HD2 -0.03 0.05 0.23 -0.04 3.68 3.89 1ngsA1 PRO 532 HD3 -0.03 0.16 0.13 -0.04 3.65 3.87 1ngsA1 GLN 533 H -0.01 0.30 0.07 -0.55 8.47 8.29 1ngsA1 GLN 533 HA -0.02 -0.11 0.55 -0.75 4.36 4.03 1ngsA1 GLN 533 HB2 0.02 0.13 0.03 -0.04 2.15 2.29 1ngsA1 GLN 533 HB3 0.03 -0.10 -0.17 -0.04 2.02 1.74 1ngsA1 GLN 533 HG2 -0.03 0.17 -0.15 -0.04 2.40 2.35 1ngsA1 GLN 533 HG3 0.01 -0.01 -0.08 -0.04 2.39 2.27 1ngsA1 GLN 533 HE21 -0.23 -0.10 -0.02 -0.04 6.97 6.57 1ngsA1 GLN 533 HE22 -0.11 0.28 0.10 -0.04 7.69 7.92 1ngsA1 LEU 534 H 0.03 -0.00 0.07 -0.55 8.37 7.92 1ngsA1 LEU 534 HA 0.03 0.20 0.64 -0.75 4.35 4.45 1ngsA1 LEU 534 HB2 0.07 -0.15 -0.03 -0.04 1.64 1.49 1ngsA1 LEU 534 HB3 0.05 0.15 -0.19 -0.04 1.64 1.60 1ngsA1 LEU 534 HG 0.03 0.06 -0.16 -0.04 1.64 1.52 1ngsA1 LEU 534 HD13 0.05 -0.02 -0.14 -0.04 0.93 0.78 1ngsA1 LEU 534 HD23 0.01 0.02 -0.17 -0.04 0.89 0.71 1ngsA1 GLU 535 H 0.03 0.24 0.09 -0.55 8.60 8.42 1ngsA1 GLU 535 HA 0.05 0.01 0.73 -0.75 4.29 4.32 1ngsA1 GLU 535 HB2 0.03 -0.01 0.12 -0.04 2.09 2.18 1ngsA1 GLU 535 HB3 0.03 0.04 0.23 -0.04 1.99 2.24 1ngsA1 GLU 535 HG2 0.02 0.04 0.05 -0.04 2.34 2.41 1ngsA1 GLU 535 HG3 0.03 0.08 -0.09 -0.04 2.34 2.32 1ngsA1 GLY 536 H 0.07 0.15 0.17 -0.55 8.43 8.28 1ngsA1 GLY 536 HA2 0.08 0.04 0.31 -0.51 4.01 3.93 1ngsA1 GLY 536 HA3 0.09 0.39 0.95 -0.51 4.01 4.93 1ngsA1 SER 537 H 0.11 0.07 -0.06 -0.55 8.46 8.04 1ngsA1 SER 537 HA 0.34 0.21 0.58 -0.75 4.49 4.86 1ngsA1 SER 537 HB2 0.19 -0.08 0.03 -0.04 3.95 4.05 1ngsA1 SER 537 HB3 0.17 -0.00 -0.03 -0.04 3.93 4.03 1ngsA1 SER 538 H -0.04 0.25 0.12 -0.55 8.46 8.25 1ngsA1 SER 538 HA 0.01 0.08 0.42 -0.75 4.49 4.24 1ngsA1 SER 538 HB2 -0.04 -0.08 0.11 -0.04 3.95 3.90 1ngsA1 SER 538 HB3 0.00 0.30 0.10 -0.04 3.93 4.29 1ngsA1 ILE 539 H -0.03 0.24 0.15 -0.55 8.25 8.06 1ngsA1 ILE 539 HA -0.04 0.14 0.56 -0.75 4.18 4.07 1ngsA1 ILE 539 HB -0.06 0.00 0.13 -0.04 1.89 1.92 1ngsA1 ILE 539 HG12 -0.03 0.07 0.07 -0.04 1.49 1.56 1ngsA1 ILE 539 HG13 -0.02 -0.18 0.13 -0.04 1.21 1.10 1ngsA1 ILE 539 HG23 -0.08 0.04 -0.16 -0.04 0.93 0.68 1ngsA1 ILE 539 HD13 -0.07 0.10 -0.07 -0.04 0.88 0.79 1ngsA1 GLU 540 H -0.06 0.07 -0.07 -0.55 8.60 7.99 1ngsA1 GLU 540 HA -0.05 0.16 0.21 -0.75 4.29 3.86 1ngsA1 GLU 540 HB2 -0.05 -0.04 0.01 -0.04 2.09 1.97 1ngsA1 GLU 540 HB3 -0.04 0.10 -0.02 -0.04 1.99 2.00 1ngsA1 GLU 540 HG2 -0.04 0.08 0.00 -0.04 2.34 2.34 1ngsA1 GLU 540 HG3 -0.05 0.05 0.01 -0.04 2.34 2.31 1ngsA1 SER 541 H -0.15 -0.03 -0.30 -0.55 8.46 7.43 1ngsA1 SER 541 HA -0.12 0.19 0.45 -0.75 4.49 4.26 1ngsA1 SER 541 HB2 -0.60 -0.09 0.01 -0.04 3.95 3.23 1ngsA1 SER 541 HB3 -0.48 0.05 -0.05 -0.04 3.93 3.41 1ngsA1 ALA 542 H -0.31 0.53 -0.13 -0.55 8.40 7.95 1ngsA1 ALA 542 HA -0.03 0.02 0.24 -0.75 4.34 3.82 1ngsA1 ALA 542 HB3 0.07 -0.04 0.10 -0.04 1.41 1.51 1ngsA1 SER 543 H -0.01 0.49 -0.44 -0.55 8.46 7.95 1ngsA1 SER 543 HA 0.21 -0.01 0.27 -0.75 4.49 4.20 1ngsA1 SER 543 HB2 0.01 0.17 0.08 -0.04 3.95 4.17 1ngsA1 SER 543 HB3 0.07 0.01 -0.05 -0.04 3.93 3.92 1ngsA1 LYS 544 H 0.10 0.40 -0.60 -0.55 8.42 7.77 1ngsA1 LYS 544 HA 0.08 0.14 0.54 -0.75 4.32 4.33 1ngsA1 LYS 544 HB2 0.14 0.20 0.10 -0.04 1.87 2.26 1ngsA1 LYS 544 HB3 0.05 0.00 0.16 -0.04 1.79 1.96 1ngsA1 LYS 544 HG2 -0.29 -0.02 0.05 -0.04 1.46 1.15 1ngsA1 LYS 544 HG3 -0.06 -0.00 -0.05 -0.04 1.46 1.31 1ngsA1 LYS 544 HD2 -0.03 -0.02 0.09 -0.04 1.69 1.68 1ngsA1 LYS 544 HD3 -0.18 -0.03 0.04 -0.04 1.68 1.47 1ngsA1 LYS 544 HE2 -0.14 0.02 -0.02 -0.04 2.99 2.80 1ngsA1 LYS 544 HE3 -0.07 -0.03 -0.10 -0.04 2.99 2.76 1ngsA1 GLY 545 H 0.37 0.52 -0.42 -0.55 8.43 8.35 1ngsA1 GLY 545 HA2 0.04 -0.11 0.30 -0.51 4.01 3.73 1ngsA1 GLY 545 HA3 0.17 0.09 0.39 -0.51 4.01 4.14 1ngsA1 GLY 546 H 0.46 0.35 -0.70 -0.55 8.43 7.99 1ngsA1 GLY 546 HA2 0.08 0.15 0.71 -0.51 4.01 4.43 1ngsA1 GLY 546 HA3 -0.38 0.02 0.30 -0.51 4.01 3.44 1ngsA1 TYR 547 H -0.06 0.57 0.32 -0.55 8.29 8.57 1ngsA1 TYR 547 HA 0.16 0.16 0.55 -0.75 4.56 4.68 1ngsA1 TYR 547 HB2 0.15 0.01 0.04 -0.04 3.06 3.22 1ngsA1 TYR 547 HB3 0.22 0.20 -0.25 -0.04 2.98 3.11 1ngsA1 TYR 547 HD2 0.10 0.12 -0.31 -0.04 7.15 7.02 1ngsA1 TYR 547 HE2 0.09 0.07 -0.12 -0.04 6.85 6.86 1ngsA1 VAL 548 H 0.16 0.19 0.10 -0.55 8.24 8.14 1ngsA1 VAL 548 HA -0.08 0.08 0.67 -0.75 4.13 4.04 1ngsA1 VAL 548 HB 0.07 -0.03 0.13 -0.04 2.12 2.25 1ngsA1 VAL 548 HG13 0.00 -0.01 -0.26 -0.04 0.97 0.66 1ngsA1 VAL 548 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 1ngsA1 LEU 549 H -0.18 0.40 0.46 -0.55 8.37 8.50 1ngsA1 LEU 549 HA -0.00 0.09 0.57 -0.75 4.35 4.25 1ngsA1 LEU 549 HB2 -0.29 -0.11 0.01 -0.04 1.64 1.20 1ngsA1 LEU 549 HB3 -0.10 0.15 0.08 -0.04 1.64 1.73 1ngsA1 LEU 549 HG 0.01 0.13 -0.25 -0.04 1.64 1.48 1ngsA1 LEU 549 HD13 0.10 -0.03 -0.34 -0.04 0.93 0.62 1ngsA1 LEU 549 HD23 -0.02 -0.04 -0.17 -0.04 0.89 0.62 1ngsA1 GLN 550 H -0.04 0.47 0.27 -0.55 8.47 8.63 1ngsA1 GLN 550 HA 0.02 0.17 0.86 -0.75 4.36 4.65 1ngsA1 GLN 550 HB2 -0.01 -0.11 0.15 -0.04 2.15 2.14 1ngsA1 GLN 550 HB3 0.00 0.09 0.02 -0.04 2.02 2.09 1ngsA1 GLN 550 HG2 0.01 0.18 -0.04 -0.04 2.40 2.51 1ngsA1 GLN 550 HG3 -0.00 -0.11 -0.14 -0.04 2.39 2.09 1ngsA1 GLN 550 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 1ngsA1 GLN 550 HE22 0.02 0.05 0.03 -0.04 7.69 7.75 1ngsA1 ASP 551 H 0.02 0.18 0.15 -0.55 8.40 8.20 1ngsA1 ASP 551 HA 0.00 0.16 0.96 -0.75 4.63 5.01 1ngsA1 ASP 551 HB2 0.02 -0.02 -0.10 -0.04 2.71 2.57 1ngsA1 ASP 551 HB3 0.02 -0.01 -0.03 -0.04 2.70 2.64 1ngsA1 VAL 552 H 0.01 0.33 0.19 -0.55 8.24 8.22 1ngsA1 VAL 552 HA 0.01 0.13 0.62 -0.75 4.13 4.13 1ngsA1 VAL 552 HB 0.00 0.06 -0.05 -0.04 2.12 2.09 1ngsA1 VAL 552 HG13 0.00 -0.02 -0.23 -0.04 0.97 0.69 1ngsA1 VAL 552 HG23 0.00 -0.03 -0.52 -0.04 0.95 0.36 1ngsA1 ALA 553 H 0.01 0.14 0.07 -0.55 8.40 8.07 1ngsA1 ALA 553 HA 0.01 0.10 0.71 -0.75 4.34 4.40 1ngsA1 ALA 553 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 1ngsA1 ASN 554 H 0.01 0.12 0.13 -0.55 8.53 8.24 1ngsA1 ASN 554 HA 0.00 0.07 0.34 -0.75 4.76 4.42 1ngsA1 ASN 554 HB2 0.00 0.14 -0.00 -0.04 2.88 2.98 1ngsA1 ASN 554 HB3 0.00 0.04 0.12 -0.04 2.79 2.91 1ngsA1 ASN 554 HD21 0.00 -0.02 -0.08 -0.04 7.03 6.89 1ngsA1 ASN 554 HD22 0.00 0.03 -0.37 -0.04 7.74 7.36 1ngsA1 PRO 555 HA 0.00 0.02 0.29 -0.51 4.44 4.24 1ngsA1 PRO 555 HB2 0.01 0.13 -0.01 -0.04 2.28 2.37 1ngsA1 PRO 555 HB3 0.00 -0.10 -0.06 -0.04 2.02 1.83 1ngsA1 PRO 555 HG2 0.01 0.08 -0.07 -0.04 2.03 2.01 1ngsA1 PRO 555 HG3 0.00 0.03 -0.00 -0.04 2.03 2.02 1ngsA1 PRO 555 HD2 0.00 0.07 0.13 -0.04 3.68 3.85 1ngsA1 PRO 555 HD3 0.00 0.15 0.03 -0.04 3.65 3.79 1ngsA1 ASP 556 H 0.01 0.81 0.43 -0.55 8.40 9.10 1ngsA1 ASP 556 HA 0.01 0.16 0.80 -0.75 4.63 4.84 1ngsA1 ASP 556 HB2 0.01 -0.04 0.09 -0.04 2.71 2.73 1ngsA1 ASP 556 HB3 0.01 -0.03 0.10 -0.04 2.70 2.74 1ngsA1 ILE 557 H 0.01 0.28 0.19 -0.55 8.25 8.18 1ngsA1 ILE 557 HA 0.03 0.29 0.51 -0.75 4.18 4.26 1ngsA1 ILE 557 HB 0.03 0.10 -0.25 -0.04 1.89 1.73 1ngsA1 ILE 557 HG12 0.02 -0.01 -0.23 -0.04 1.49 1.23 1ngsA1 ILE 557 HG13 0.05 0.20 -0.02 -0.04 1.21 1.40 1ngsA1 ILE 557 HG23 0.01 -0.04 -0.22 -0.04 0.93 0.63 1ngsA1 ILE 557 HD13 0.04 -0.05 -0.07 -0.04 0.88 0.76 1ngsA1 ILE 558 H 0.03 0.67 0.28 -0.55 8.25 8.68 1ngsA1 ILE 558 HA -0.00 0.14 0.94 -0.75 4.18 4.50 1ngsA1 ILE 558 HB 0.02 -0.01 0.11 -0.04 1.89 1.98 1ngsA1 ILE 558 HG12 0.00 -0.06 -0.03 -0.04 1.49 1.37 1ngsA1 ILE 558 HG13 0.02 -0.01 -0.27 -0.04 1.21 0.90 1ngsA1 ILE 558 HG23 -0.02 -0.00 -0.12 -0.04 0.93 0.75 1ngsA1 ILE 558 HD13 0.00 0.05 -0.06 -0.04 0.88 0.84 1ngsA1 LEU 559 H -0.02 0.76 0.30 -0.55 8.37 8.87 1ngsA1 LEU 559 HA -0.02 0.30 1.03 -0.75 4.35 4.91 1ngsA1 LEU 559 HB2 -0.02 0.02 0.16 -0.04 1.64 1.76 1ngsA1 LEU 559 HB3 -0.02 -0.07 0.01 -0.04 1.64 1.53 1ngsA1 LEU 559 HG -0.00 0.00 -0.19 -0.04 1.64 1.41 1ngsA1 LEU 559 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.76 1ngsA1 LEU 559 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.82 1ngsA1 VAL 560 H -0.07 0.60 0.22 -0.55 8.24 8.44 1ngsA1 VAL 560 HA -0.07 0.28 1.10 -0.75 4.13 4.68 1ngsA1 VAL 560 HB -0.07 -0.12 -0.04 -0.04 2.12 1.84 1ngsA1 VAL 560 HG13 -0.02 0.00 -0.17 -0.04 0.97 0.74 1ngsA1 VAL 560 HG23 -0.01 0.04 -0.22 -0.04 0.95 0.72 1ngsA1 ALA 561 H -0.05 0.61 0.32 -0.55 8.40 8.73 1ngsA1 ALA 561 HA -0.14 0.19 0.92 -0.75 4.34 4.55 1ngsA1 ALA 561 HB3 -0.03 -0.05 -0.18 -0.04 1.41 1.11 1ngsA1 THR 562 H 0.05 0.33 0.25 -0.55 8.28 8.36 1ngsA1 THR 562 HA 0.13 0.10 0.75 -0.75 4.39 4.62 1ngsA1 THR 562 HB 0.17 0.09 0.08 -0.04 4.32 4.63 1ngsA1 THR 562 HG23 0.51 0.04 -0.22 -0.04 1.22 1.51 1ngsA1 GLY 563 H 0.11 0.51 0.16 -0.55 8.43 8.67 1ngsA1 GLY 563 HA2 0.08 0.27 0.04 -0.51 4.01 3.90 1ngsA1 GLY 563 HA3 0.06 -0.06 0.30 -0.51 4.01 3.81 1ngsA1 SER 564 H 0.03 0.12 0.17 -0.55 8.46 8.24 1ngsA1 SER 564 HA -0.00 0.12 0.46 -0.75 4.49 4.32 1ngsA1 SER 564 HB2 -0.04 0.04 0.10 -0.04 3.95 4.01 1ngsA1 SER 564 HB3 0.01 -0.02 0.12 -0.04 3.93 4.01 1ngsA1 GLU 565 H 0.01 0.51 -0.23 -0.55 8.60 8.35 1ngsA1 GLU 565 HA 0.01 0.09 0.65 -0.75 4.29 4.28 1ngsA1 GLU 565 HB2 -0.02 0.18 0.16 -0.04 2.09 2.37 1ngsA1 GLU 565 HB3 0.01 0.05 0.00 -0.04 1.99 2.01 1ngsA1 GLU 565 HG2 -0.13 -0.02 -0.25 -0.04 2.34 1.89 1ngsA1 GLU 565 HG3 0.01 0.04 -0.11 -0.04 2.34 2.24 1ngsA1 VAL 566 H 0.01 0.43 -0.31 -0.55 8.24 7.82 1ngsA1 VAL 566 HA -0.01 0.13 0.27 -0.75 4.13 3.77 1ngsA1 VAL 566 HB 0.02 0.00 0.00 -0.04 2.12 2.11 1ngsA1 VAL 566 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 1ngsA1 VAL 566 HG23 0.03 0.02 -0.24 -0.04 0.95 0.72 1ngsA1 SER 567 H -0.00 0.21 -0.17 -0.55 8.46 7.95 1ngsA1 SER 567 HA -0.00 0.07 0.30 -0.75 4.49 4.11 1ngsA1 SER 567 HB2 -0.02 0.02 -0.02 -0.04 3.95 3.90 1ngsA1 SER 567 HB3 -0.01 0.05 0.04 -0.04 3.93 3.96 1ngsA1 LEU 568 H -0.01 0.22 -0.27 -0.55 8.37 7.76 1ngsA1 LEU 568 HA 0.00 0.01 0.34 -0.75 4.35 3.95 1ngsA1 LEU 568 HB2 -0.01 0.03 0.06 -0.04 1.64 1.68 1ngsA1 LEU 568 HB3 0.05 0.10 0.05 -0.04 1.64 1.80 1ngsA1 LEU 568 HG 0.10 -0.00 -0.30 -0.04 1.64 1.40 1ngsA1 LEU 568 HD13 0.04 -0.05 -0.23 -0.04 0.93 0.66 1ngsA1 LEU 568 HD23 0.26 -0.01 -0.23 -0.04 0.89 0.87 1ngsA1 SER 569 H 0.02 0.57 -0.32 -0.55 8.46 8.17 1ngsA1 SER 569 HA 0.03 -0.01 0.37 -0.75 4.49 4.13 1ngsA1 SER 569 HB2 -0.00 0.13 0.12 -0.04 3.95 4.15 1ngsA1 SER 569 HB3 -0.01 -0.01 -0.06 -0.04 3.93 3.81 1ngsA1 VAL 570 H 0.00 0.50 -0.21 -0.55 8.24 7.98 1ngsA1 VAL 570 HA -0.00 0.05 0.38 -0.75 4.13 3.80 1ngsA1 VAL 570 HB 0.00 0.20 0.22 -0.04 2.12 2.50 1ngsA1 VAL 570 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.77 1ngsA1 VAL 570 HG23 -0.00 0.02 -0.05 -0.04 0.95 0.87 1ngsA1 GLU 571 H 0.00 0.48 -0.22 -0.55 8.60 8.32 1ngsA1 GLU 571 HA 0.00 0.03 0.43 -0.75 4.29 4.01 1ngsA1 GLU 571 HB2 0.00 0.10 0.15 -0.04 2.09 2.30 1ngsA1 GLU 571 HB3 0.01 0.02 0.10 -0.04 1.99 2.08 1ngsA1 GLU 571 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.29 1ngsA1 GLU 571 HG3 0.00 -0.05 0.04 -0.04 2.34 2.29 1ngsA1 ALA 572 H 0.01 0.58 -0.05 -0.55 8.40 8.41 1ngsA1 ALA 572 HA 0.01 -0.06 0.39 -0.75 4.34 3.92 1ngsA1 ALA 572 HB3 0.02 0.03 0.08 -0.04 1.41 1.49 1ngsA1 ALA 573 H 0.00 0.52 -0.37 -0.55 8.40 8.00 1ngsA1 ALA 573 HA -0.00 0.03 0.41 -0.75 4.34 4.02 1ngsA1 ALA 573 HB3 -0.00 0.06 0.06 -0.04 1.41 1.48 1ngsA1 LYS 574 H 0.00 0.33 -0.30 -0.55 8.42 7.90 1ngsA1 LYS 574 HA 0.00 0.06 0.48 -0.75 4.32 4.12 1ngsA1 LYS 574 HB2 0.00 0.12 0.19 -0.04 1.87 2.13 1ngsA1 LYS 574 HB3 0.00 -0.05 0.05 -0.04 1.79 1.75 1ngsA1 LYS 574 HG2 0.00 -0.02 0.04 -0.04 1.46 1.45 1ngsA1 LYS 574 HG3 0.00 0.29 0.13 -0.04 1.46 1.85 1ngsA1 LYS 574 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 1ngsA1 LYS 574 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1ngsA1 LYS 574 HE2 0.00 -0.04 -0.11 -0.04 2.99 2.81 1ngsA1 LYS 574 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.90 1ngsA1 THR 575 H -0.00 0.42 -0.11 -0.55 8.28 8.04 1ngsA1 THR 575 HA -0.00 0.01 0.40 -0.75 4.39 4.05 1ngsA1 THR 575 HB -0.00 0.22 0.14 -0.04 4.32 4.64 1ngsA1 THR 575 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.02 1ngsA1 LEU 576 H -0.00 0.49 -0.21 -0.55 8.37 8.10 1ngsA1 LEU 576 HA -0.01 0.00 0.41 -0.75 4.35 4.00 1ngsA1 LEU 576 HB2 -0.00 0.08 0.11 -0.04 1.64 1.79 1ngsA1 LEU 576 HB3 -0.00 -0.01 -0.04 -0.04 1.64 1.54 1ngsA1 LEU 576 HG -0.01 0.12 0.08 -0.04 1.64 1.79 1ngsA1 LEU 576 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.68 1ngsA1 LEU 576 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 1ngsA1 ALA 577 H -0.00 0.43 -0.24 -0.55 8.40 8.04 1ngsA1 ALA 577 HA -0.00 0.12 0.40 -0.75 4.34 4.10 1ngsA1 ALA 577 HB3 0.00 0.03 0.14 -0.04 1.41 1.53 1ngsA1 ALA 578 H -0.00 0.40 -0.28 -0.55 8.40 7.98 1ngsA1 ALA 578 HA -0.00 -0.01 0.42 -0.75 4.34 4.00 1ngsA1 ALA 578 HB3 -0.00 0.05 0.12 -0.04 1.41 1.54 1ngsA1 LYS 579 H -0.00 0.33 -0.40 -0.55 8.42 7.78 1ngsA1 LYS 579 HA -0.00 0.09 0.69 -0.75 4.32 4.34 1ngsA1 LYS 579 HB2 -0.01 0.07 0.06 -0.04 1.87 1.95 1ngsA1 LYS 579 HB3 -0.01 -0.04 0.15 -0.04 1.79 1.86 1ngsA1 LYS 579 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1ngsA1 LYS 579 HG3 -0.01 0.01 -0.06 -0.04 1.46 1.36 1ngsA1 LYS 579 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 1ngsA1 LYS 579 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1ngsA1 LYS 579 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.88 1ngsA1 LYS 579 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1ngsA1 ASN 580 H -0.00 0.52 -0.57 -0.55 8.53 7.93 1ngsA1 ASN 580 HA -0.00 0.05 0.30 -0.75 4.76 4.36 1ngsA1 ASN 580 HB2 -0.00 -0.06 -0.49 -0.04 2.88 2.28 1ngsA1 ASN 580 HB3 -0.00 0.07 0.17 -0.04 2.79 2.98 1ngsA1 ASN 580 HD21 0.00 -0.05 0.03 -0.04 7.03 6.96 1ngsA1 ASN 580 HD22 -0.00 0.00 0.04 -0.04 7.74 7.75 1ngsA1 ILE 581 H -0.00 0.57 -0.14 -0.55 8.25 8.13 1ngsA1 ILE 581 HA 0.00 0.17 0.86 -0.75 4.18 4.46 1ngsA1 ILE 581 HB -0.00 -0.02 -0.01 -0.04 1.89 1.82 1ngsA1 ILE 581 HG12 -0.00 -0.05 -0.07 -0.04 1.49 1.33 1ngsA1 ILE 581 HG13 -0.00 0.09 -0.08 -0.04 1.21 1.17 1ngsA1 ILE 581 HG23 0.00 -0.03 -0.30 -0.04 0.93 0.57 1ngsA1 ILE 581 HD13 -0.01 0.02 -0.17 -0.04 0.88 0.68 1ngsA1 LYS 582 H 0.00 0.22 0.08 -0.55 8.42 8.17 1ngsA1 LYS 582 HA 0.00 0.13 0.80 -0.75 4.32 4.50 1ngsA1 LYS 582 HB2 0.00 0.11 0.14 -0.04 1.87 2.08 1ngsA1 LYS 582 HB3 0.00 -0.02 -0.12 -0.04 1.79 1.61 1ngsA1 LYS 582 HG2 0.00 -0.05 -0.06 -0.04 1.46 1.31 1ngsA1 LYS 582 HG3 0.00 -0.04 -0.28 -0.04 1.46 1.10 1ngsA1 LYS 582 HD2 0.00 0.05 0.03 -0.04 1.69 1.73 1ngsA1 LYS 582 HD3 0.00 0.18 -0.00 -0.04 1.68 1.82 1ngsA1 LYS 582 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1ngsA1 LYS 582 HE3 0.00 -0.07 -0.02 -0.04 2.99 2.86 1ngsA1 ALA 583 H 0.00 0.25 0.10 -0.55 8.40 8.21 1ngsA1 ALA 583 HA 0.00 0.30 1.01 -0.75 4.34 4.90 1ngsA1 ALA 583 HB3 -0.00 -0.01 -0.07 -0.04 1.41 1.29 1ngsA1 ARG 584 H -0.00 0.54 0.35 -0.55 8.46 8.79 1ngsA1 ARG 584 HA -0.01 0.14 0.74 -0.75 4.34 4.46 1ngsA1 ARG 584 HB2 -0.00 -0.07 0.17 -0.04 1.90 1.96 1ngsA1 ARG 584 HB3 -0.00 0.09 0.25 -0.04 1.80 2.09 1ngsA1 ARG 584 HG2 -0.02 0.03 -0.01 -0.04 1.67 1.63 1ngsA1 ARG 584 HG3 -0.03 0.01 -0.37 -0.04 1.67 1.24 1ngsA1 ARG 584 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.14 1ngsA1 ARG 584 HD3 -0.00 -0.10 0.12 -0.04 3.22 3.20 1ngsA1 VAL 585 H -0.02 0.54 0.29 -0.55 8.24 8.50 1ngsA1 VAL 585 HA -0.04 0.29 1.17 -0.75 4.13 4.80 1ngsA1 VAL 585 HB -0.03 -0.11 0.15 -0.04 2.12 2.08 1ngsA1 VAL 585 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.68 1ngsA1 VAL 585 HG23 -0.01 0.02 -0.23 -0.04 0.95 0.69 1ngsA1 VAL 586 H -0.07 0.84 0.38 -0.55 8.24 8.84 1ngsA1 VAL 586 HA -0.17 0.02 1.15 -0.75 4.13 4.37 1ngsA1 VAL 586 HB -0.11 -0.03 0.06 -0.04 2.12 2.00 1ngsA1 VAL 586 HG13 -0.21 0.02 -0.26 -0.04 0.97 0.48 1ngsA1 VAL 586 HG23 -0.08 0.03 -0.13 -0.04 0.95 0.73 1ngsA1 SER 587 H -0.41 0.60 0.39 -0.55 8.46 8.49 1ngsA1 SER 587 HA -0.09 0.22 1.01 -0.75 4.49 4.87 1ngsA1 SER 587 HB2 -0.20 -0.05 -0.02 -0.04 3.95 3.64 1ngsA1 SER 587 HB3 -0.77 0.04 0.10 -0.04 3.93 3.25 1ngsA1 LEU 588 H 0.04 0.38 0.24 -0.55 8.37 8.49 1ngsA1 LEU 588 HA -0.07 0.29 1.04 -0.75 4.35 4.86 1ngsA1 LEU 588 HB2 -0.00 -0.02 -0.11 -0.04 1.64 1.47 1ngsA1 LEU 588 HB3 0.13 -0.08 0.13 -0.04 1.64 1.78 1ngsA1 LEU 588 HG -0.75 0.03 -0.09 -0.04 1.64 0.79 1ngsA1 LEU 588 HD13 -0.70 -0.01 -0.14 -0.04 0.93 0.04 1ngsA1 LEU 588 HD23 -0.49 0.07 -0.16 -0.04 0.89 0.27 1ngsA1 PRO 589 HA 0.18 -0.04 0.32 -0.51 4.44 4.39 1ngsA1 PRO 589 HB2 0.74 0.06 -0.01 -0.04 2.28 3.03 1ngsA1 PRO 589 HB3 0.38 -0.19 0.06 -0.04 2.02 2.23 1ngsA1 PRO 589 HG2 0.40 0.19 -0.03 -0.04 2.03 2.54 1ngsA1 PRO 589 HG3 0.48 -0.08 -0.00 -0.04 2.03 2.39 1ngsA1 PRO 589 HD2 0.23 0.34 -0.23 -0.04 3.68 3.98 1ngsA1 PRO 589 HD3 0.27 -0.09 -0.18 -0.04 3.65 3.61 1ngsA1 ASP 590 H -0.08 0.62 -0.28 -0.55 8.40 8.11 1ngsA1 ASP 590 HA -0.29 0.21 0.75 -0.75 4.63 4.56 1ngsA1 ASP 590 HB2 -2.32 0.04 -0.26 -0.04 2.71 0.13 1ngsA1 ASP 590 HB3 -1.18 0.02 0.02 -0.04 2.70 1.52 1ngsA1 PHE 591 H 0.14 0.22 0.14 -0.55 8.34 8.28 1ngsA1 PHE 591 HA 0.03 0.11 0.34 -0.75 4.62 4.35 1ngsA1 PHE 591 HB2 -0.03 -0.05 0.20 -0.04 3.15 3.23 1ngsA1 PHE 591 HB3 0.07 0.12 -0.00 -0.04 3.06 3.20 1ngsA1 PHE 591 HD2 -0.14 0.03 -0.04 -0.04 7.28 7.09 1ngsA1 PHE 591 HE2 -0.49 0.01 -0.12 -0.04 7.38 6.74 1ngsA1 PHE 591 HZ -2.15 -0.08 -0.16 -0.04 7.32 4.88 1ngsA1 PHE 592 H 0.21 0.05 0.01 -0.55 8.34 8.06 1ngsA1 PHE 592 HA 0.06 0.12 0.30 -0.75 4.62 4.34 1ngsA1 PHE 592 HB2 -0.01 0.21 0.15 -0.04 3.15 3.45 1ngsA1 PHE 592 HB3 -0.10 -0.21 0.12 -0.04 3.06 2.83 1ngsA1 PHE 592 HD2 0.03 -0.04 -0.14 -0.04 7.28 7.09 1ngsA1 PHE 592 HE2 0.08 0.01 -0.09 -0.04 7.38 7.34 1ngsA1 PHE 592 HZ 0.08 0.06 -0.11 -0.04 7.32 7.30 1ngsA1 THR 593 H 0.06 -0.02 -0.27 -0.55 8.28 7.51 1ngsA1 THR 593 HA -0.04 0.10 0.38 -0.75 4.39 4.09 1ngsA1 THR 593 HB -0.09 -0.07 -0.03 -0.04 4.32 4.08 1ngsA1 THR 593 HG23 0.24 0.08 -0.36 -0.04 1.22 1.13 1ngsA1 PHE 594 H 0.14 0.37 -0.20 -0.55 8.34 8.10 1ngsA1 PHE 594 HA 0.05 0.29 0.52 -0.75 4.62 4.73 1ngsA1 PHE 594 HB2 -0.04 -0.04 -0.17 -0.04 3.15 2.86 1ngsA1 PHE 594 HB3 -0.10 0.06 0.13 -0.04 3.06 3.11 1ngsA1 PHE 594 HD2 -0.08 0.06 -0.07 -0.04 7.28 7.15 1ngsA1 PHE 594 HE2 -0.20 0.02 -0.11 -0.04 7.38 7.05 1ngsA1 PHE 594 HZ -0.20 0.06 0.01 -0.04 7.32 7.15 1ngsA1 ASP 595 H 0.06 0.64 -0.04 -0.55 8.40 8.50 1ngsA1 ASP 595 HA -0.14 -0.02 0.33 -0.75 4.63 4.05 1ngsA1 ASP 595 HB2 -0.07 0.10 0.07 -0.04 2.71 2.77 1ngsA1 ASP 595 HB3 -0.07 -0.04 -0.03 -0.04 2.70 2.53 1ngsA1 LYS 596 H -0.21 0.30 -0.51 -0.55 8.42 7.45 1ngsA1 LYS 596 HA -0.17 -0.00 0.55 -0.75 4.32 3.95 1ngsA1 LYS 596 HB2 -0.23 0.17 0.14 -0.04 1.87 1.90 1ngsA1 LYS 596 HB3 -0.12 -0.08 -0.01 -0.04 1.79 1.54 1ngsA1 LYS 596 HG2 -0.22 -0.04 0.04 -0.04 1.46 1.20 1ngsA1 LYS 596 HG3 -0.66 0.03 -0.01 -0.04 1.46 0.78 1ngsA1 LYS 596 HD2 -0.40 -0.05 -0.08 -0.04 1.69 1.13 1ngsA1 LYS 596 HD3 -0.07 -0.00 -0.02 -0.04 1.68 1.55 1ngsA1 LYS 596 HE2 0.12 -0.01 -0.04 -0.04 2.99 3.02 1ngsA1 LYS 596 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1ngsA1 GLN 597 H -0.17 0.50 -0.33 -0.55 8.47 7.93 1ngsA1 GLN 597 HA -0.08 0.01 0.52 -0.75 4.36 4.06 1ngsA1 GLN 597 HB2 -0.13 0.01 0.10 -0.04 2.15 2.08 1ngsA1 GLN 597 HB3 0.00 -0.15 0.17 -0.04 2.02 2.01 1ngsA1 GLN 597 HG2 -0.07 0.21 0.30 -0.04 2.40 2.80 1ngsA1 GLN 597 HG3 0.07 -0.09 0.16 -0.04 2.39 2.49 1ngsA1 GLN 597 HE21 -0.00 -0.11 -0.04 -0.04 6.97 6.77 1ngsA1 GLN 597 HE22 -0.01 0.59 0.04 -0.04 7.69 8.26 1ngsA1 PRO 598 HA -0.03 0.13 0.58 -0.51 4.44 4.60 1ngsA1 PRO 598 HB2 0.01 -0.14 -0.01 -0.04 2.28 2.11 1ngsA1 PRO 598 HB3 -0.01 0.09 0.13 -0.04 2.02 2.19 1ngsA1 PRO 598 HG2 0.05 -0.11 0.13 -0.04 2.03 2.06 1ngsA1 PRO 598 HG3 -0.01 0.07 0.10 -0.04 2.03 2.14 1ngsA1 PRO 598 HD2 -0.07 0.10 0.27 -0.04 3.68 3.94 1ngsA1 PRO 598 HD3 -0.05 0.22 0.18 -0.04 3.65 3.96 1ngsA1 LEU 599 H -0.03 0.19 0.17 -0.55 8.37 8.14 1ngsA1 LEU 599 HA -0.07 0.15 0.26 -0.75 4.35 3.93 1ngsA1 LEU 599 HB2 -0.04 0.09 0.16 -0.04 1.64 1.82 1ngsA1 LEU 599 HB3 -0.02 -0.06 0.13 -0.04 1.64 1.65 1ngsA1 LEU 599 HG -0.02 -0.04 -0.14 -0.04 1.64 1.39 1ngsA1 LEU 599 HD13 -0.04 0.00 -0.01 -0.04 0.93 0.84 1ngsA1 LEU 599 HD23 -0.03 0.01 -0.00 -0.04 0.89 0.83 1ngsA1 GLU 600 H 0.00 0.08 -0.20 -0.55 8.60 7.94 1ngsA1 GLU 600 HA -0.00 0.06 0.19 -0.75 4.29 3.78 1ngsA1 GLU 600 HB2 0.02 0.03 0.04 -0.04 2.09 2.14 1ngsA1 GLU 600 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 1ngsA1 GLU 600 HG2 0.05 -0.00 -0.10 -0.04 2.34 2.24 1ngsA1 GLU 600 HG3 0.04 0.02 -0.09 -0.04 2.34 2.27 1ngsA1 TYR 601 H 0.09 0.45 -0.36 -0.55 8.29 7.92 1ngsA1 TYR 601 HA 0.00 0.05 0.56 -0.75 4.56 4.42 1ngsA1 TYR 601 HB2 -0.02 -0.07 0.09 -0.04 3.06 3.02 1ngsA1 TYR 601 HB3 -0.09 0.19 0.15 -0.04 2.98 3.20 1ngsA1 TYR 601 HD2 -0.08 0.02 0.00 -0.04 7.15 7.05 1ngsA1 TYR 601 HE2 0.18 0.03 0.03 -0.04 6.85 7.05 1ngsA1 ARG 602 H -0.09 0.45 -0.04 -0.55 8.46 8.22 1ngsA1 ARG 602 HA -0.35 0.01 0.34 -0.75 4.34 3.59 1ngsA1 ARG 602 HB2 -0.17 0.04 0.07 -0.04 1.90 1.80 1ngsA1 ARG 602 HB3 -0.30 -0.03 -0.00 -0.04 1.80 1.43 1ngsA1 ARG 602 HG2 -0.70 -0.06 -0.02 -0.04 1.67 0.85 1ngsA1 ARG 602 HG3 -0.24 0.08 -0.31 -0.04 1.67 1.15 1ngsA1 ARG 602 HD2 -1.15 -0.14 -0.19 -0.04 3.22 1.70 1ngsA1 ARG 602 HD3 -0.47 0.30 0.01 -0.04 3.22 3.03 1ngsA1 LEU 603 H -0.07 0.74 -0.20 -0.55 8.37 8.30 1ngsA1 LEU 603 HA -0.02 0.17 0.29 -0.75 4.35 4.04 1ngsA1 LEU 603 HB2 -0.03 0.04 -0.10 -0.04 1.64 1.51 1ngsA1 LEU 603 HB3 -0.02 -0.06 -0.05 -0.04 1.64 1.47 1ngsA1 LEU 603 HG -0.02 0.02 -0.09 -0.04 1.64 1.50 1ngsA1 LEU 603 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1ngsA1 LEU 603 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 1ngsA1 SER 604 H -0.13 0.46 -0.67 -0.55 8.46 7.57 1ngsA1 SER 604 HA -0.03 0.06 0.69 -0.75 4.49 4.46 1ngsA1 SER 604 HB2 -0.01 -0.12 0.09 -0.04 3.95 3.86 1ngsA1 SER 604 HB3 -0.02 0.11 0.15 -0.04 3.93 4.14 1ngsA1 VAL 605 H -0.16 0.36 -0.15 -0.55 8.24 7.74 1ngsA1 VAL 605 HA -0.06 0.01 0.58 -0.75 4.13 3.90 1ngsA1 VAL 605 HB 0.08 0.13 0.06 -0.04 2.12 2.35 1ngsA1 VAL 605 HG13 -0.13 -0.04 -0.26 -0.04 0.97 0.50 1ngsA1 VAL 605 HG23 -0.26 0.02 -0.10 -0.04 0.95 0.57 1ngsA1 LEU 606 H 0.01 0.60 -0.01 -0.55 8.37 8.42 1ngsA1 LEU 606 HA -0.01 0.17 0.80 -0.75 4.35 4.56 1ngsA1 LEU 606 HB2 0.07 0.01 0.13 -0.04 1.64 1.80 1ngsA1 LEU 606 HB3 0.02 0.01 0.08 -0.04 1.64 1.72 1ngsA1 LEU 606 HG -0.07 -0.08 -0.25 -0.04 1.64 1.20 1ngsA1 LEU 606 HD13 0.00 0.04 -0.01 -0.04 0.93 0.92 1ngsA1 LEU 606 HD23 -0.04 0.05 -0.11 -0.04 0.89 0.74 1ngsA1 PRO 607 HA 0.00 0.11 0.62 -0.51 4.44 4.66 1ngsA1 PRO 607 HB2 0.00 0.04 0.11 -0.04 2.28 2.39 1ngsA1 PRO 607 HB3 -0.00 0.14 0.06 -0.04 2.02 2.17 1ngsA1 PRO 607 HG2 0.01 0.02 -0.12 -0.04 2.03 1.91 1ngsA1 PRO 607 HG3 -0.00 -0.00 -0.05 -0.04 2.03 1.93 1ngsA1 PRO 607 HD2 -0.00 0.08 -0.00 -0.04 3.68 3.71 1ngsA1 PRO 607 HD3 -0.01 0.20 -0.69 -0.04 3.65 3.11 1ngsA1 ASP 608 H 0.01 0.09 0.17 -0.55 8.40 8.13 1ngsA1 ASP 608 HA 0.03 0.01 0.62 -0.75 4.63 4.54 1ngsA1 ASP 608 HB2 0.00 -0.00 0.12 -0.04 2.71 2.79 1ngsA1 ASP 608 HB3 0.00 0.10 0.14 -0.04 2.70 2.90 1ngsA1 ASN 609 H -0.00 0.94 0.24 -0.55 8.53 9.16 1ngsA1 ASN 609 HA -0.04 -0.17 0.41 -0.75 4.76 4.20 1ngsA1 ASN 609 HB2 -0.01 0.16 0.09 -0.04 2.88 3.07 1ngsA1 ASN 609 HB3 -0.02 -0.02 0.22 -0.04 2.79 2.93 1ngsA1 ASN 609 HD21 -0.00 -0.05 -0.06 -0.04 7.03 6.88 1ngsA1 ASN 609 HD22 -0.00 0.06 -0.11 -0.04 7.74 7.65 1ngsA1 VAL 610 H 0.01 0.21 -0.44 -0.55 8.24 7.48 1ngsA1 VAL 610 HA -0.01 0.24 0.61 -0.75 4.13 4.21 1ngsA1 VAL 610 HB 0.03 -0.04 -0.22 -0.04 2.12 1.85 1ngsA1 VAL 610 HG13 0.01 0.04 -0.30 -0.04 0.97 0.68 1ngsA1 VAL 610 HG23 0.01 0.05 -0.40 -0.04 0.95 0.57 1ngsA1 PRO 611 HA -0.19 0.03 0.58 -0.51 4.44 4.34 1ngsA1 PRO 611 HB2 0.14 -0.05 -0.11 -0.04 2.28 2.22 1ngsA1 PRO 611 HB3 -0.04 0.04 0.02 -0.04 2.02 2.01 1ngsA1 PRO 611 HG2 0.06 0.09 0.16 -0.04 2.03 2.30 1ngsA1 PRO 611 HG3 0.10 0.06 0.02 -0.04 2.03 2.16 1ngsA1 PRO 611 HD2 -0.00 0.22 0.10 -0.04 3.68 3.96 1ngsA1 PRO 611 HD3 -0.08 0.09 -0.07 -0.04 3.65 3.56 1ngsA1 ILE 612 H 0.56 0.14 0.25 -0.55 8.25 8.65 1ngsA1 ILE 612 HA 0.08 0.25 0.99 -0.75 4.18 4.74 1ngsA1 ILE 612 HB -0.01 -0.13 0.26 -0.04 1.89 1.98 1ngsA1 ILE 612 HG12 0.04 -0.03 -0.08 -0.04 1.49 1.38 1ngsA1 ILE 612 HG13 0.14 0.13 -0.41 -0.04 1.21 1.04 1ngsA1 ILE 612 HG23 0.03 0.03 -0.11 -0.04 0.93 0.83 1ngsA1 ILE 612 HD13 -0.03 0.06 -0.02 -0.04 0.88 0.84 1ngsA1 MET 613 H 0.03 0.71 0.35 -0.55 8.47 9.01 1ngsA1 MET 613 HA 0.05 0.31 1.11 -0.75 4.52 5.23 1ngsA1 MET 613 HB2 0.05 -0.01 -0.08 -0.04 2.15 2.07 1ngsA1 MET 613 HB3 0.02 -0.00 0.10 -0.04 2.03 2.11 1ngsA1 MET 613 HG2 0.00 0.01 -0.33 -0.04 2.63 2.28 1ngsA1 MET 613 HG3 0.01 0.01 -0.18 -0.04 2.56 2.36 1ngsA1 MET 613 HE3 -0.02 -0.02 -0.14 -0.04 2.10 1.88 1ngsA1 SER 614 H -0.08 0.44 0.37 -0.55 8.46 8.64 1ngsA1 SER 614 HA -0.30 0.33 1.01 -0.75 4.49 4.77 1ngsA1 SER 614 HB2 -1.72 -0.01 0.03 -0.04 3.95 2.21 1ngsA1 SER 614 HB3 -0.32 0.02 -0.01 -0.04 3.93 3.59 1ngsA1 VAL 615 H -0.44 0.56 0.36 -0.55 8.24 8.17 1ngsA1 VAL 615 HA -0.06 0.32 0.98 -0.75 4.13 4.62 1ngsA1 VAL 615 HB -0.02 -0.07 0.07 -0.04 2.12 2.05 1ngsA1 VAL 615 HG13 0.21 -0.03 -0.12 -0.04 0.97 0.98 1ngsA1 VAL 615 HG23 0.05 0.03 -0.27 -0.04 0.95 0.72 1ngsA1 GLU 616 H -0.16 0.68 0.23 -0.55 8.60 8.80 1ngsA1 GLU 616 HA -0.13 -0.04 0.64 -0.75 4.29 4.00 1ngsA1 GLU 616 HB2 -0.03 0.09 -0.22 -0.04 2.09 1.88 1ngsA1 GLU 616 HB3 -0.01 0.07 -0.01 -0.04 1.99 1.99 1ngsA1 GLU 616 HG2 0.05 -0.08 -0.25 -0.04 2.34 2.01 1ngsA1 GLU 616 HG3 0.09 -0.05 -0.01 -0.04 2.34 2.32 1ngsA1 VAL 617 H -0.34 0.08 0.06 -0.55 8.24 7.49 1ngsA1 VAL 617 HA -0.75 0.18 0.43 -0.75 4.13 3.23 1ngsA1 VAL 617 HB -0.61 0.02 0.20 -0.04 2.12 1.69 1ngsA1 VAL 617 HG13 -1.28 0.02 -0.03 -0.04 0.97 -0.36 1ngsA1 VAL 617 HG23 -0.23 -0.03 0.07 -0.04 0.95 0.72 1ngsA1 LEU 618 H -0.13 0.63 -0.22 -0.55 8.37 8.11 1ngsA1 LEU 618 HA -0.14 0.18 0.81 -0.75 4.35 4.45 1ngsA1 LEU 618 HB2 0.03 0.03 -0.09 -0.04 1.64 1.57 1ngsA1 LEU 618 HB3 -0.03 0.03 0.17 -0.04 1.64 1.77 1ngsA1 LEU 618 HG -0.09 -0.11 -0.47 -0.04 1.64 0.93 1ngsA1 LEU 618 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1ngsA1 LEU 618 HD23 -0.07 0.06 -0.05 -0.04 0.89 0.79 1ngsA1 ALA 619 H -0.04 0.65 0.33 -0.55 8.40 8.79 1ngsA1 ALA 619 HA -0.02 0.08 0.38 -0.75 4.34 4.02 1ngsA1 ALA 619 HB3 -0.02 -0.04 0.10 -0.04 1.41 1.40 1ngsA1 THR 620 H 0.06 0.14 0.11 -0.55 8.28 8.04 1ngsA1 THR 620 HA 0.39 0.21 0.64 -0.75 4.39 4.88 1ngsA1 THR 620 HB 0.15 0.02 -0.01 -0.04 4.32 4.45 1ngsA1 THR 620 HG23 0.07 0.03 -0.15 -0.04 1.22 1.13 1ngsA1 THR 621 H 0.07 0.02 -0.11 -0.55 8.28 7.71 1ngsA1 THR 621 HA 0.07 0.12 0.20 -0.75 4.39 4.03 1ngsA1 THR 621 HB 0.01 0.10 0.08 -0.04 4.32 4.47 1ngsA1 THR 621 HG23 0.01 -0.01 0.03 -0.04 1.22 1.20 1ngsA1 CYS 622 H 0.07 0.04 -0.58 -0.55 8.50 7.48 1ngsA1 CYS 622 HA -0.04 0.28 0.78 -0.75 4.58 4.85 1ngsA1 CYS 622 HB2 -0.08 0.09 0.01 -0.04 2.97 2.95 1ngsA1 CYS 622 HB3 -0.07 0.05 -0.06 -0.04 2.97 2.84 1ngsA1 TRP 623 H 0.27 0.40 -0.11 -0.55 7.97 7.98 1ngsA1 TRP 623 HA 0.07 0.10 0.28 -0.75 4.62 4.33 1ngsA1 TRP 623 HB2 0.06 0.15 0.07 -0.04 3.23 3.47 1ngsA1 TRP 623 HB3 0.07 -0.02 -0.03 -0.04 3.23 3.21 1ngsA1 TRP 623 HD1 0.07 0.02 0.05 -0.04 7.22 7.31 1ngsA1 TRP 623 HE1 0.07 -0.03 -0.12 -0.04 10.20 10.07 1ngsA1 TRP 623 HE3 0.14 -0.03 -0.04 -0.04 7.59 7.61 1ngsA1 TRP 623 HZ2 0.16 -0.07 -0.16 -0.04 7.44 7.33 1ngsA1 TRP 623 HZ3 0.03 0.06 -0.17 -0.04 7.13 7.00 1ngsA1 TRP 623 HH2 0.17 0.03 -0.24 -0.04 7.19 7.11 1ngsA1 GLY 624 H 0.10 0.17 -0.35 -0.55 8.43 7.80 1ngsA1 GLY 624 HA2 0.07 0.20 0.30 -0.51 4.01 4.08 1ngsA1 GLY 624 HA3 0.03 0.03 0.22 -0.51 4.01 3.78 1ngsA1 LYS 625 H -0.21 0.16 -0.56 -0.55 8.42 7.26 1ngsA1 LYS 625 HA -0.19 0.24 0.73 -0.75 4.32 4.35 1ngsA1 LYS 625 HB2 -0.43 0.03 0.05 -0.04 1.87 1.48 1ngsA1 LYS 625 HB3 -0.27 -0.03 -0.01 -0.04 1.79 1.44 1ngsA1 LYS 625 HG2 -0.63 0.13 0.03 -0.04 1.46 0.94 1ngsA1 LYS 625 HG3 -1.78 -0.04 -0.17 -0.04 1.46 -0.56 1ngsA1 LYS 625 HD2 -0.24 -0.02 -0.01 -0.04 1.69 1.38 1ngsA1 LYS 625 HD3 -0.29 -0.02 -0.02 -0.04 1.68 1.31 1ngsA1 LYS 625 HE2 -0.53 0.00 -0.07 -0.04 2.99 2.36 1ngsA1 LYS 625 HE3 -0.19 0.01 -0.03 -0.04 2.99 2.74 1ngsA1 TYR 626 H -0.03 0.33 -0.08 -0.55 8.29 7.96 1ngsA1 TYR 626 HA -0.05 0.22 0.87 -0.75 4.56 4.84 1ngsA1 TYR 626 HB2 0.16 -0.05 -0.05 -0.04 3.06 3.08 1ngsA1 TYR 626 HB3 -0.01 -0.03 -0.04 -0.04 2.98 2.87 1ngsA1 TYR 626 HD2 -0.42 0.03 -0.11 -0.04 7.15 6.61 1ngsA1 TYR 626 HE2 -1.50 -0.02 -0.10 -0.04 6.85 5.20 1ngsA1 ALA 627 H 0.16 0.37 0.14 -0.55 8.40 8.52 1ngsA1 ALA 627 HA -0.01 0.21 0.96 -0.75 4.34 4.74 1ngsA1 ALA 627 HB3 0.14 -0.00 -0.13 -0.04 1.41 1.38 1ngsA1 HIS 628 H 0.07 0.56 0.37 -0.55 8.41 8.86 1ngsA1 HIS 628 HA 0.06 0.14 0.68 -0.75 4.63 4.76 1ngsA1 HIS 628 HB2 0.04 0.03 0.30 -0.04 3.26 3.59 1ngsA1 HIS 628 HB3 0.05 -0.02 0.07 -0.04 3.20 3.26 1ngsA1 HIS 628 HD2 -0.07 -0.01 0.03 -0.04 6.97 6.87 1ngsA1 HIS 628 HE1 -0.07 0.16 -0.12 -0.04 7.75 7.68 1ngsA1 GLN 629 H 0.16 0.44 0.37 -0.55 8.47 8.89 1ngsA1 GLN 629 HA 0.08 0.15 0.77 -0.75 4.36 4.61 1ngsA1 GLN 629 HB2 0.10 -0.02 0.04 -0.04 2.15 2.23 1ngsA1 GLN 629 HB3 -0.00 -0.01 0.04 -0.04 2.02 2.00 1ngsA1 GLN 629 HG2 0.38 -0.05 -0.59 -0.04 2.40 2.09 1ngsA1 GLN 629 HG3 0.13 0.01 -0.09 -0.04 2.39 2.40 1ngsA1 GLN 629 HE21 -0.10 -0.05 0.01 -0.04 6.97 6.78 1ngsA1 GLN 629 HE22 0.34 0.04 -0.06 -0.04 7.69 7.97 1ngsA1 SER 630 H 0.04 0.23 0.14 -0.55 8.46 8.32 1ngsA1 SER 630 HA -0.03 0.17 1.12 -0.75 4.49 5.00 1ngsA1 SER 630 HB2 0.08 -0.01 -0.01 -0.04 3.95 3.96 1ngsA1 SER 630 HB3 -0.00 -0.02 -0.19 -0.04 3.93 3.68 1ngsA1 PHE 631 H 0.04 0.73 0.21 -0.55 8.34 8.77 1ngsA1 PHE 631 HA -0.05 0.14 0.87 -0.75 4.62 4.82 1ngsA1 PHE 631 HB2 -0.10 0.01 0.01 -0.04 3.15 3.03 1ngsA1 PHE 631 HB3 -0.05 0.01 0.28 -0.04 3.06 3.26 1ngsA1 PHE 631 HD2 -0.16 -0.02 0.04 -0.04 7.28 7.10 1ngsA1 PHE 631 HE2 -0.47 0.01 -0.10 -0.04 7.38 6.78 1ngsA1 PHE 631 HZ -0.79 -0.02 -0.31 -0.04 7.32 6.16 1ngsA1 GLY 632 H 0.18 0.23 0.09 -0.55 8.43 8.39 1ngsA1 GLY 632 HA2 0.01 0.23 0.63 -0.51 4.01 4.37 1ngsA1 GLY 632 HA3 0.01 0.05 0.33 -0.51 4.01 3.90 1ngsA1 ILE 633 H -0.08 0.60 0.02 -0.55 8.25 8.25 1ngsA1 ILE 633 HA -0.03 0.22 0.95 -0.75 4.18 4.57 1ngsA1 ILE 633 HB -0.28 -0.03 -0.07 -0.04 1.89 1.47 1ngsA1 ILE 633 HG12 -0.12 0.16 -0.13 -0.04 1.49 1.35 1ngsA1 ILE 633 HG13 -0.32 -0.13 -0.31 -0.04 1.21 0.40 1ngsA1 ILE 633 HG23 -0.46 -0.03 -0.11 -0.04 0.93 0.30 1ngsA1 ILE 633 HD13 -0.76 0.03 -0.03 -0.04 0.88 0.07 1ngsA1 ASP 634 H -0.02 0.26 -0.01 -0.55 8.40 8.08 1ngsA1 ASP 634 HA -0.09 0.11 0.82 -0.75 4.63 4.72 1ngsA1 ASP 634 HB2 -0.01 0.08 0.12 -0.04 2.71 2.85 1ngsA1 ASP 634 HB3 -0.04 0.04 0.22 -0.04 2.70 2.88 1ngsA1 ARG 635 H -0.16 0.38 -0.36 -0.55 8.46 7.77 1ngsA1 ARG 635 HA -0.21 0.07 0.56 -0.75 4.34 4.01 1ngsA1 ARG 635 HB2 0.07 0.02 0.09 -0.04 1.90 2.05 1ngsA1 ARG 635 HB3 0.01 0.08 -0.05 -0.04 1.80 1.80 1ngsA1 ARG 635 HG2 0.06 -0.08 -0.17 -0.04 1.67 1.43 1ngsA1 ARG 635 HG3 0.00 -0.00 -0.15 -0.04 1.67 1.48 1ngsA1 ARG 635 HD2 0.17 -0.02 -0.04 -0.04 3.22 3.29 1ngsA1 ARG 635 HD3 0.37 -0.01 -0.06 -0.04 3.22 3.48 1ngsA1 PHE 636 H -0.03 0.10 0.12 -0.55 8.34 7.98 1ngsA1 PHE 636 HA -0.02 0.04 0.46 -0.75 4.62 4.34 1ngsA1 PHE 636 HB2 0.05 0.04 0.09 -0.04 3.15 3.29 1ngsA1 PHE 636 HB3 0.03 -0.03 0.10 -0.04 3.06 3.12 1ngsA1 PHE 636 HD2 0.01 0.04 0.05 -0.04 7.28 7.34 1ngsA1 PHE 636 HE2 0.00 -0.00 0.00 -0.04 7.38 7.34 1ngsA1 PHE 636 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 1ngsA1 GLY 637 H 0.18 0.07 0.11 -0.55 8.43 8.24 1ngsA1 GLY 637 HA2 0.13 0.16 0.40 -0.51 4.01 4.20 1ngsA1 GLY 637 HA3 0.08 -0.08 0.37 -0.51 4.01 3.87 1ngsA1 ALA 638 H 0.15 0.20 0.17 -0.55 8.40 8.37 1ngsA1 ALA 638 HA 0.06 0.12 0.71 -0.75 4.34 4.49 1ngsA1 ALA 638 HB3 -0.04 0.05 -0.15 -0.04 1.41 1.23 1ngsA1 SER 639 H -0.02 0.21 0.12 -0.55 8.46 8.22 1ngsA1 SER 639 HA -0.01 0.17 0.72 -0.75 4.49 4.61 1ngsA1 SER 639 HB2 -0.01 -0.06 0.10 -0.04 3.95 3.94 1ngsA1 SER 639 HB3 -0.03 -0.01 0.21 -0.04 3.93 4.07 1ngsA1 GLY 640 H -0.01 0.43 -0.09 -0.55 8.43 8.21 1ngsA1 GLY 640 HA2 -0.03 0.09 0.29 -0.51 4.01 3.85 1ngsA1 GLY 640 HA3 -0.05 0.09 0.27 -0.51 4.01 3.80 1ngsA1 LYS 641 H -0.00 0.18 0.11 -0.55 8.42 8.16 1ngsA1 LYS 641 HA 0.02 0.05 0.54 -0.75 4.32 4.18 1ngsA1 LYS 641 HB2 0.03 -0.10 0.10 -0.04 1.87 1.86 1ngsA1 LYS 641 HB3 0.03 0.06 0.11 -0.04 1.79 1.94 1ngsA1 LYS 641 HG2 0.00 -0.04 0.13 -0.04 1.46 1.51 1ngsA1 LYS 641 HG3 0.01 0.06 0.08 -0.04 1.46 1.57 1ngsA1 LYS 641 HD2 0.01 0.02 0.06 -0.04 1.69 1.74 1ngsA1 LYS 641 HD3 0.01 -0.01 0.06 -0.04 1.68 1.70 1ngsA1 LYS 641 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1ngsA1 LYS 641 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 1ngsA1 ALA 642 H 0.05 0.16 0.23 -0.55 8.40 8.29 1ngsA1 ALA 642 HA 0.09 0.13 0.36 -0.75 4.34 4.17 1ngsA1 ALA 642 HB3 0.15 0.02 0.14 -0.04 1.41 1.67 1ngsA1 PRO 643 HA 0.19 0.08 0.35 -0.51 4.44 4.55 1ngsA1 PRO 643 HB2 0.07 0.04 -0.00 -0.04 2.28 2.35 1ngsA1 PRO 643 HB3 0.05 0.08 0.08 -0.04 2.02 2.18 1ngsA1 PRO 643 HG2 0.04 0.09 0.05 -0.04 2.03 2.16 1ngsA1 PRO 643 HG3 0.04 0.06 0.07 -0.04 2.03 2.16 1ngsA1 PRO 643 HD2 0.07 0.02 -0.17 -0.04 3.68 3.55 1ngsA1 PRO 643 HD3 0.08 0.08 0.13 -0.04 3.65 3.90 1ngsA1 GLU 644 H 0.09 0.26 -0.33 -0.55 8.60 8.09 1ngsA1 GLU 644 HA 0.10 0.07 0.43 -0.75 4.29 4.13 1ngsA1 GLU 644 HB2 0.03 0.11 0.07 -0.04 2.09 2.25 1ngsA1 GLU 644 HB3 0.02 0.02 0.00 -0.04 1.99 1.99 1ngsA1 GLU 644 HG2 0.04 0.04 -0.02 -0.04 2.34 2.36 1ngsA1 GLU 644 HG3 0.04 -0.08 0.02 -0.04 2.34 2.28 1ngsA1 VAL 645 H 0.11 0.44 -0.18 -0.55 8.24 8.05 1ngsA1 VAL 645 HA 0.08 0.06 0.38 -0.75 4.13 3.90 1ngsA1 VAL 645 HB 0.03 0.08 0.08 -0.04 2.12 2.27 1ngsA1 VAL 645 HG13 0.24 -0.01 -0.01 -0.04 0.97 1.15 1ngsA1 VAL 645 HG23 0.01 0.09 -0.32 -0.04 0.95 0.69 1ngsA1 PHE 646 H 0.32 0.50 -0.20 -0.55 8.34 8.41 1ngsA1 PHE 646 HA 0.27 -0.01 0.25 -0.75 4.62 4.38 1ngsA1 PHE 646 HB2 0.10 0.12 0.10 -0.04 3.15 3.44 1ngsA1 PHE 646 HB3 0.15 0.17 -0.08 -0.04 3.06 3.25 1ngsA1 PHE 646 HD2 0.05 0.14 -0.08 -0.04 7.28 7.35 1ngsA1 PHE 646 HE2 -0.09 -0.07 -0.04 -0.04 7.38 7.14 1ngsA1 PHE 646 HZ -0.06 -0.13 -0.03 -0.04 7.32 7.05 1ngsA1 LYS 647 H 0.27 0.40 -0.20 -0.55 8.42 8.33 1ngsA1 LYS 647 HA 0.18 0.00 0.32 -0.75 4.32 4.07 1ngsA1 LYS 647 HB2 0.14 0.09 0.11 -0.04 1.87 2.17 1ngsA1 LYS 647 HB3 0.10 -0.01 -0.11 -0.04 1.79 1.74 1ngsA1 LYS 647 HG2 0.11 -0.06 -0.02 -0.04 1.46 1.45 1ngsA1 LYS 647 HG3 0.13 0.24 0.06 -0.04 1.46 1.86 1ngsA1 LYS 647 HD2 0.06 -0.03 -0.05 -0.04 1.69 1.63 1ngsA1 LYS 647 HD3 0.07 -0.02 -0.04 -0.04 1.68 1.65 1ngsA1 LYS 647 HE2 0.05 -0.03 -0.03 -0.04 2.99 2.94 1ngsA1 LYS 647 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1ngsA1 PHE 648 H 0.23 0.57 -0.18 -0.55 8.34 8.40 1ngsA1 PHE 648 HA -0.08 0.02 0.47 -0.75 4.62 4.27 1ngsA1 PHE 648 HB2 -0.13 -0.04 0.08 -0.04 3.15 3.01 1ngsA1 PHE 648 HB3 -0.22 0.12 0.15 -0.04 3.06 3.06 1ngsA1 PHE 648 HD2 -0.87 0.02 -0.06 -0.04 7.28 6.32 1ngsA1 PHE 648 HE2 -0.50 0.00 -0.07 -0.04 7.38 6.77 1ngsA1 PHE 648 HZ -0.15 -0.00 -0.05 -0.04 7.32 7.08 1ngsA1 PHE 649 H 0.22 0.28 -0.45 -0.55 8.34 7.84 1ngsA1 PHE 649 HA -0.21 0.18 0.74 -0.75 4.62 4.58 1ngsA1 PHE 649 HB2 0.18 0.00 0.06 -0.04 3.15 3.36 1ngsA1 PHE 649 HB3 0.22 -0.03 0.10 -0.04 3.06 3.31 1ngsA1 PHE 649 HD2 0.01 0.05 -0.04 -0.04 7.28 7.25 1ngsA1 PHE 649 HE2 0.12 -0.07 -0.06 -0.04 7.38 7.33 1ngsA1 PHE 649 HZ 0.31 0.09 -0.09 -0.04 7.32 7.59 1ngsA1 GLY 650 H 0.12 0.39 -0.54 -0.55 8.43 7.86 1ngsA1 GLY 650 HA2 0.06 0.03 0.29 -0.51 4.01 3.88 1ngsA1 GLY 650 HA3 0.10 0.13 0.54 -0.51 4.01 4.27 1ngsA1 PHE 651 H 0.45 0.42 -0.22 -0.55 8.34 8.44 1ngsA1 PHE 651 HA 0.26 0.11 0.49 -0.75 4.62 4.73 1ngsA1 PHE 651 HB2 0.32 0.01 0.10 -0.04 3.15 3.55 1ngsA1 PHE 651 HB3 0.19 -0.09 0.01 -0.04 3.06 3.13 1ngsA1 PHE 651 HD2 -0.07 -0.02 -0.17 -0.04 7.28 6.99 1ngsA1 PHE 651 HE2 -0.54 0.06 -0.20 -0.04 7.38 6.66 1ngsA1 PHE 651 HZ -0.89 0.02 -0.54 -0.04 7.32 5.87 1ngsA1 THR 652 H 0.14 0.61 0.22 -0.55 8.28 8.71 1ngsA1 THR 652 HA 0.09 0.15 0.58 -0.75 4.39 4.46 1ngsA1 THR 652 HB 0.09 0.14 -0.16 -0.04 4.32 4.34 1ngsA1 THR 652 HG23 0.03 -0.17 -0.09 -0.04 1.22 0.95 1ngsA1 PRO 653 HA 0.04 0.15 0.43 -0.51 4.44 4.55 1ngsA1 PRO 653 HB2 0.01 0.00 0.10 -0.04 2.28 2.35 1ngsA1 PRO 653 HB3 0.01 0.07 -0.08 -0.04 2.02 1.98 1ngsA1 PRO 653 HG2 0.01 0.09 0.08 -0.04 2.03 2.17 1ngsA1 PRO 653 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 1ngsA1 PRO 653 HD2 0.03 0.08 0.19 -0.04 3.68 3.93 1ngsA1 PRO 653 HD3 0.03 0.17 0.22 -0.04 3.65 4.03 1ngsA1 GLU 654 H 0.01 0.18 -0.04 -0.55 8.60 8.20 1ngsA1 GLU 654 HA -0.01 0.09 0.38 -0.75 4.29 3.99 1ngsA1 GLU 654 HB2 -0.02 0.06 0.05 -0.04 2.09 2.14 1ngsA1 GLU 654 HB3 -0.01 0.06 0.08 -0.04 1.99 2.07 1ngsA1 GLU 654 HG2 0.00 -0.02 -0.03 -0.04 2.34 2.25 1ngsA1 GLU 654 HG3 -0.00 0.07 -0.01 -0.04 2.34 2.36 1ngsA1 GLY 655 H 0.01 0.00 -0.68 -0.55 8.43 7.22 1ngsA1 GLY 655 HA2 -0.09 0.06 0.45 -0.51 4.01 3.91 1ngsA1 GLY 655 HA3 -0.03 0.21 0.37 -0.51 4.01 4.04 1ngsA1 VAL 656 H 0.02 0.50 -0.02 -0.55 8.24 8.19 1ngsA1 VAL 656 HA -0.13 0.07 0.45 -0.75 4.13 3.76 1ngsA1 VAL 656 HB 0.05 0.12 0.18 -0.04 2.12 2.43 1ngsA1 VAL 656 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.79 1ngsA1 VAL 656 HG23 0.25 0.01 -0.07 -0.04 0.95 1.10 1ngsA1 ALA 657 H -0.03 0.52 0.01 -0.55 8.40 8.35 1ngsA1 ALA 657 HA -0.03 0.05 0.38 -0.75 4.34 3.98 1ngsA1 ALA 657 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1ngsA1 GLU 658 H -0.08 0.55 -0.23 -0.55 8.60 8.29 1ngsA1 GLU 658 HA -0.07 0.02 0.35 -0.75 4.29 3.83 1ngsA1 GLU 658 HB2 -0.08 0.05 0.14 -0.04 2.09 2.15 1ngsA1 GLU 658 HB3 -0.15 0.13 0.12 -0.04 1.99 2.05 1ngsA1 GLU 658 HG2 -0.10 -0.03 -0.18 -0.04 2.34 1.98 1ngsA1 GLU 658 HG3 -0.07 -0.03 0.02 -0.04 2.34 2.22 1ngsA1 ARG 659 H -0.21 0.36 -0.29 -0.55 8.46 7.77 1ngsA1 ARG 659 HA -0.19 0.01 0.47 -0.75 4.34 3.88 1ngsA1 ARG 659 HB2 -0.37 0.11 0.12 -0.04 1.90 1.72 1ngsA1 ARG 659 HB3 -0.31 -0.05 0.03 -0.04 1.80 1.43 1ngsA1 ARG 659 HG2 -0.36 -0.06 0.01 -0.04 1.67 1.22 1ngsA1 ARG 659 HG3 -0.52 0.31 0.14 -0.04 1.67 1.57 1ngsA1 ARG 659 HD2 -2.14 -0.01 -0.01 -0.04 3.22 1.02 1ngsA1 ARG 659 HD3 -0.70 -0.03 0.00 -0.04 3.22 2.45 1ngsA1 ALA 660 H -0.08 0.45 -0.25 -0.55 8.40 7.97 1ngsA1 ALA 660 HA -0.02 0.03 0.39 -0.75 4.34 3.98 1ngsA1 ALA 660 HB3 -0.02 0.03 0.02 -0.04 1.41 1.39 1ngsA1 GLN 661 H -0.05 0.59 -0.10 -0.55 8.47 8.37 1ngsA1 GLN 661 HA -0.01 0.03 0.37 -0.75 4.36 3.99 1ngsA1 GLN 661 HB2 -0.04 0.16 0.15 -0.04 2.15 2.37 1ngsA1 GLN 661 HB3 -0.03 -0.05 0.00 -0.04 2.02 1.90 1ngsA1 GLN 661 HG2 -0.02 -0.02 0.00 -0.04 2.40 2.33 1ngsA1 GLN 661 HG3 -0.03 0.17 0.00 -0.04 2.39 2.49 1ngsA1 GLN 661 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 1ngsA1 GLN 661 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 1ngsA1 LYS 662 H -0.07 0.43 -0.25 -0.55 8.42 7.98 1ngsA1 LYS 662 HA -0.04 0.02 0.51 -0.75 4.32 4.06 1ngsA1 LYS 662 HB2 -0.12 0.09 0.11 -0.04 1.87 1.92 1ngsA1 LYS 662 HB3 -0.10 -0.05 0.04 -0.04 1.79 1.64 1ngsA1 LYS 662 HG2 -0.08 0.07 0.03 -0.04 1.46 1.44 1ngsA1 LYS 662 HG3 -0.12 -0.05 -0.07 -0.04 1.46 1.19 1ngsA1 LYS 662 HD2 -0.08 -0.01 0.00 -0.04 1.69 1.56 1ngsA1 LYS 662 HD3 -0.05 -0.01 0.00 -0.04 1.68 1.58 1ngsA1 LYS 662 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1ngsA1 LYS 662 HE3 -0.07 -0.00 -0.04 -0.04 2.99 2.84 1ngsA1 THR 663 H -0.04 0.44 -0.26 -0.55 8.28 7.87 1ngsA1 THR 663 HA -0.07 0.00 0.43 -0.75 4.39 4.00 1ngsA1 THR 663 HB 0.05 0.13 0.10 -0.04 4.32 4.56 1ngsA1 THR 663 HG23 0.24 -0.02 -0.11 -0.04 1.22 1.28 1ngsA1 ILE 664 H 0.03 0.51 -0.12 -0.55 8.25 8.12 1ngsA1 ILE 664 HA 0.11 0.08 0.39 -0.75 4.18 4.01 1ngsA1 ILE 664 HB 0.02 0.04 0.12 -0.04 1.89 2.03 1ngsA1 ILE 664 HG12 0.04 0.16 -0.05 -0.04 1.49 1.60 1ngsA1 ILE 664 HG13 0.03 0.28 0.02 -0.04 1.21 1.50 1ngsA1 ILE 664 HG23 0.03 0.00 -0.03 -0.04 0.93 0.90 1ngsA1 ILE 664 HD13 0.01 -0.05 -0.14 -0.04 0.88 0.66 1ngsA1 ALA 665 H 0.02 0.45 -0.16 -0.55 8.40 8.17 1ngsA1 ALA 665 HA 0.01 0.01 0.41 -0.75 4.34 4.02 1ngsA1 ALA 665 HB3 0.00 0.01 0.11 -0.04 1.41 1.50 1ngsA1 PHE 666 H 0.07 0.51 -0.16 -0.55 8.34 8.21 1ngsA1 PHE 666 HA -0.15 -0.03 0.37 -0.75 4.62 4.05 1ngsA1 PHE 666 HB2 -0.22 0.01 0.14 -0.04 3.15 3.04 1ngsA1 PHE 666 HB3 -0.46 0.09 0.14 -0.04 3.06 2.79 1ngsA1 PHE 666 HD2 -1.10 0.01 -0.06 -0.04 7.28 6.09 1ngsA1 PHE 666 HE2 -0.17 -0.03 -0.02 -0.04 7.38 7.13 1ngsA1 PHE 666 HZ -0.07 -0.04 -0.01 -0.04 7.32 7.17 1ngsA1 TYR 667 H 0.08 0.39 -0.35 -0.55 8.29 7.86 1ngsA1 TYR 667 HA -0.15 0.10 0.72 -0.75 4.56 4.47 1ngsA1 TYR 667 HB2 0.01 0.15 0.07 -0.04 3.06 3.25 1ngsA1 TYR 667 HB3 -0.06 -0.08 0.02 -0.04 2.98 2.83 1ngsA1 TYR 667 HD2 -0.01 0.05 -0.04 -0.04 7.15 7.11 1ngsA1 TYR 667 HE2 0.14 -0.05 -0.06 -0.04 6.85 6.83 1ngsA1 LYS 668 H 0.03 0.35 -0.20 -0.55 8.42 8.06 1ngsA1 LYS 668 HA 0.03 -0.06 0.42 -0.75 4.32 3.95 1ngsA1 LYS 668 HB2 0.01 0.14 0.26 -0.04 1.87 2.24 1ngsA1 LYS 668 HB3 -0.01 -0.07 0.12 -0.04 1.79 1.78 1ngsA1 LYS 668 HG2 0.01 -0.01 0.08 -0.04 1.46 1.51 1ngsA1 LYS 668 HG3 0.01 -0.04 -0.00 -0.04 1.46 1.39 1ngsA1 LYS 668 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 1ngsA1 LYS 668 HD3 0.00 -0.04 0.00 -0.04 1.68 1.60 1ngsA1 LYS 668 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.92 1ngsA1 LYS 668 HE3 -0.01 0.06 -0.01 -0.04 2.99 2.99 1ngsA1 GLY 669 H 0.00 0.15 0.24 -0.55 8.43 8.27 1ngsA1 GLY 669 HA2 -0.01 -0.08 0.36 -0.51 4.01 3.77 1ngsA1 GLY 669 HA3 -0.02 0.15 0.80 -0.51 4.01 4.43 1ngsA1 ASP 670 H 0.00 0.76 -0.02 -0.55 8.40 8.59 1ngsA1 ASP 670 HA -0.02 0.04 0.65 -0.75 4.63 4.54 1ngsA1 ASP 670 HB2 0.02 0.04 0.02 -0.04 2.71 2.74 1ngsA1 ASP 670 HB3 -0.02 -0.03 0.07 -0.04 2.70 2.68 1ngsA1 LYS 671 H -0.03 0.11 0.17 -0.55 8.42 8.12 1ngsA1 LYS 671 HA -0.04 0.14 0.76 -0.75 4.32 4.43 1ngsA1 LYS 671 HB2 -0.02 0.01 0.09 -0.04 1.87 1.91 1ngsA1 LYS 671 HB3 -0.02 0.00 0.11 -0.04 1.79 1.85 1ngsA1 LYS 671 HG2 -0.02 -0.02 0.07 -0.04 1.46 1.45 1ngsA1 LYS 671 HG3 -0.02 0.00 -0.20 -0.04 1.46 1.20 1ngsA1 LYS 671 HD2 -0.01 0.03 -0.08 -0.04 1.69 1.58 1ngsA1 LYS 671 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.60 1ngsA1 LYS 671 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1ngsA1 LYS 671 HE3 -0.01 -0.01 -0.15 -0.04 2.99 2.79 1ngsA1 LEU 672 H -0.07 0.16 0.10 -0.55 8.37 8.01 1ngsA1 LEU 672 HA -0.12 0.26 1.08 -0.75 4.35 4.82 1ngsA1 LEU 672 HB2 -0.20 -0.11 -0.18 -0.04 1.64 1.12 1ngsA1 LEU 672 HB3 -0.44 0.10 -0.09 -0.04 1.64 1.17 1ngsA1 LEU 672 HG -0.36 0.04 -0.36 -0.04 1.64 0.92 1ngsA1 LEU 672 HD13 -0.15 0.02 -0.26 -0.04 0.93 0.50 1ngsA1 LEU 672 HD23 -1.20 0.00 -0.14 -0.04 0.89 -0.49 1ngsA1 ILE 673 H 0.03 0.25 0.12 -0.55 8.25 8.11 1ngsA1 ILE 673 HA 0.02 0.01 0.74 -0.75 4.18 4.20 1ngsA1 ILE 673 HB 0.05 0.01 0.06 -0.04 1.89 1.97 1ngsA1 ILE 673 HG12 0.00 -0.04 -0.14 -0.04 1.49 1.27 1ngsA1 ILE 673 HG13 0.01 0.02 -0.04 -0.04 1.21 1.15 1ngsA1 ILE 673 HG23 0.01 0.11 -0.14 -0.04 0.93 0.86 1ngsA1 ILE 673 HD13 0.00 0.00 -0.04 -0.04 0.88 0.80 1ngsA1 SER 674 H 0.03 0.01 0.09 -0.55 8.46 8.04 1ngsA1 SER 674 HA 0.01 0.23 0.31 -0.75 4.49 4.29 1ngsA1 SER 674 HB2 0.01 0.08 -0.32 -0.04 3.95 3.68 1ngsA1 SER 674 HB3 0.00 -0.18 0.05 -0.04 3.93 3.77 1ngsA1 PRO 675 HA -0.07 0.08 0.39 -0.51 4.44 4.34 1ngsA1 PRO 675 HB2 -0.05 0.10 -0.50 -0.04 2.28 1.78 1ngsA1 PRO 675 HB3 -0.10 0.15 -0.17 -0.04 2.02 1.85 1ngsA1 PRO 675 HG2 -0.28 -0.04 -0.72 -0.04 2.03 0.95 1ngsA1 PRO 675 HG3 -0.51 0.02 -0.21 -0.04 2.03 1.29 1ngsA1 PRO 675 HD2 -0.09 0.16 0.07 -0.04 3.68 3.77 1ngsA1 PRO 675 HD3 -0.31 0.12 0.12 -0.04 3.65 3.53 1ngsA1 LEU 676 H 0.00 0.06 -0.40 -0.55 8.37 7.48 1ngsA1 LEU 676 HA 0.00 0.13 0.30 -0.75 4.35 4.02 1ngsA1 LEU 676 HB2 0.00 -0.05 -0.10 -0.04 1.64 1.45 1ngsA1 LEU 676 HB3 0.01 -0.05 -0.07 -0.04 1.64 1.49 1ngsA1 LEU 676 HG 0.08 0.03 0.01 -0.04 1.64 1.73 1ngsA1 LEU 676 HD13 0.03 0.02 -0.23 -0.04 0.93 0.71 1ngsA1 LEU 676 HD23 0.22 0.02 -0.04 -0.04 0.89 1.06 1ngsA1 LYS 677 H -0.02 0.23 -0.42 -0.55 8.42 7.65 1ngsA1 LYS 677 HA -0.04 -0.02 0.57 -0.75 4.32 4.07 1ngsA1 LYS 677 HB2 -0.02 0.13 0.04 -0.04 1.87 1.98 1ngsA1 LYS 677 HB3 -0.03 -0.02 -0.10 -0.04 1.79 1.60 1ngsA1 LYS 677 HG2 -0.02 -0.00 -0.02 -0.04 1.46 1.38 1ngsA1 LYS 677 HG3 -0.01 -0.03 -0.03 -0.04 1.46 1.35 1ngsA1 LYS 677 HD2 -0.00 -0.06 0.02 -0.04 1.69 1.60 1ngsA1 LYS 677 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.61 1ngsA1 LYS 677 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 1ngsA1 LYS 677 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1ngsA1 LYS 678 H -0.08 0.14 0.22 -0.55 8.42 8.15 1ngsA1 LYS 678 HA -0.17 0.22 0.95 -0.75 4.32 4.57 1ngsA1 LYS 678 HB2 -0.32 -0.25 0.06 -0.04 1.87 1.32 1ngsA1 LYS 678 HB3 -0.22 0.11 0.04 -0.04 1.79 1.69 1ngsA1 LYS 678 HG2 -0.09 0.19 0.11 -0.04 1.46 1.63 1ngsA1 LYS 678 HG3 -0.11 -0.04 0.04 -0.04 1.46 1.31 1ngsA1 LYS 678 HD2 -0.08 0.01 0.02 -0.04 1.69 1.60 1ngsA1 LYS 678 HD3 -0.15 -0.10 0.01 -0.04 1.68 1.40 1ngsA1 LYS 678 HE2 -0.08 0.12 0.02 -0.04 2.99 3.01 1ngsA1 LYS 678 HE3 -0.09 -0.04 -0.00 -0.04 2.99 2.81 1ngsA1 ALA 679 H -0.31 0.15 0.13 -0.55 8.40 7.81 1ngsA1 ALA 679 HA -0.04 0.17 0.64 -0.75 4.34 4.37 1ngsA1 ALA 679 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 1ngsA1 PHE 680 H -0.66 0.03 -0.10 -0.55 8.34 7.05 1ngsA1 PHE 680 HA -0.00 0.20 0.40 -0.75 4.62 4.46 1ngsA1 PHE 680 HB2 -0.00 0.03 0.05 -0.04 3.15 3.18 1ngsA1 PHE 680 HB3 -0.00 0.06 -0.08 -0.04 3.06 3.00 1ngsA1 PHE 680 HD2 -0.00 0.02 -0.08 -0.04 7.28 7.19 1ngsA1 PHE 680 HE2 -0.00 0.02 -0.00 -0.04 7.38 7.36 1ngsA1 PHE 680 HZ -0.00 0.02 0.00 -0.04 7.32 7.30