============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TYR 2 0.840 84.546 17.914 6.004 -99.200 -91.000 TRP 5 1.040 74.196 21.313 4.947 -99.200 -91.000 TRP6 5 1.020 75.681 22.504 3.548 -99.200 -91.000 PHE 8 1.000 68.571 22.414 15.349 -99.200 -91.000 TYR 23 0.840 74.134 19.406 14.602 -99.200 -91.000 TRP 31 1.040 72.914 12.295 20.584 -99.200 -91.000 TRP6 31 1.020 71.511 10.714 21.638 -99.200 -91.000 TYR 40 0.840 70.960 16.328 22.204 -99.200 -91.000 TYR 77 0.840 61.923 13.210 4.697 -99.200 -91.000 PHE 88 1.000 53.937 3.755 24.443 -99.200 -91.000 TYR 97 0.840 64.377 12.413 -6.771 -99.200 -91.000 PHE 98 1.000 60.906 17.909 2.343 -99.200 -91.000 PHE 104 1.000 70.904 18.559 -3.281 -99.200 -91.000 TYR 107 0.840 68.362 26.005 6.136 -99.200 -91.000 TYR 121 0.840 53.039 27.657 0.889 -99.200 -91.000 TYR 123 0.840 59.738 29.343 -1.288 -99.200 -91.000 HIS 128 0.900 62.539 33.910 1.224 -99.200 -91.000 HIS 136 0.900 46.190 29.780 -0.895 -99.200 -91.000 TRP 138 1.040 42.929 23.181 6.169 -99.200 -91.000 TRP6 138 1.020 44.883 22.486 7.311 -99.200 -91.000 PHE 173 1.000 44.010 5.204 9.927 -99.200 -91.000 HIS 181 0.900 51.749 8.614 -6.102 -99.200 -91.000 PHE 217 1.000 80.979 9.761 -0.139 -99.200 -91.000 TYR 241 0.840 59.732 -9.689 -11.290 -99.200 -91.000 TYR 256 0.840 50.127 -12.274 1.166 -99.200 -91.000 PHE 261 1.000 48.076 -10.058 10.844 -99.200 -91.000 TYR 266 0.840 44.140 -14.115 -1.258 -99.200 -91.000 TYR 268 0.840 41.278 -16.915 -5.599 -99.200 -91.000 TYR 270 0.840 51.408 -15.122 -10.845 -99.200 -91.000 TYR 281 0.840 46.814 -3.749 -13.672 -99.200 -91.000 TYR 289 0.840 70.233 12.925 -4.519 -99.200 -91.000 TYR 312 0.840 54.769 -8.136 1.282 -99.200 -91.000 TRP 316 1.040 48.815 -8.484 4.356 -99.200 -91.000 TRP6 316 1.020 48.688 -7.029 6.225 -99.200 -91.000 HIS 335 0.900 46.310 7.874 -7.589 -99.200 -91.000 TYR 358 0.840 28.967 -6.906 8.071 -99.200 -91.000 HIS 362 0.900 31.420 -8.781 18.075 -99.200 -91.000 PHE 374 1.000 33.220 -1.661 7.154 -99.200 -91.000 TRP 376 1.040 36.044 -11.714 6.407 -99.200 -91.000 TRP6 376 1.020 37.869 -10.448 7.220 -99.200 -91.000 HIS 383 0.900 36.444 0.354 -6.185 -99.200 -91.000 TYR 384 0.840 30.576 4.660 0.934 -99.200 -91.000 TYR 385 0.840 32.766 1.922 4.451 -99.200 -91.000 PHE 395 1.000 31.434 2.064 11.063 -99.200 -91.000 TYR 404 0.840 43.368 -1.194 21.950 -99.200 -91.000 TYR 410 0.840 31.463 -1.529 17.100 -99.200 -91.000 HIS 412 0.900 33.658 -8.467 21.474 -99.200 -91.000 TYR 427 0.840 56.762 -9.256 6.306 -99.200 -91.000 HIS 435 0.900 59.149 -9.606 11.173 -99.200 -91.000 TYR 439 0.840 55.300 -8.175 13.620 -99.200 -91.000 HIS 448 0.900 57.215 -3.843 7.923 -99.200 -91.000 TYR 452 0.840 62.118 -7.252 6.289 -99.200 -91.000 TYR 461 0.840 70.237 -11.107 1.144 -99.200 -91.000 TYR 463 0.840 73.817 -15.906 9.795 -99.200 -91.000 HIS 468 0.900 58.357 -21.922 13.442 -99.200 -91.000 PHE 481 1.000 68.450 -7.736 10.549 -99.200 -91.000 PHE 496 1.000 63.719 -1.909 0.497 -99.200 -91.000 PHE 499 1.000 67.111 -7.356 0.907 -99.200 -91.000 TYR 506 0.840 75.131 -0.012 5.794 -99.200 -91.000 TRP 516 1.040 83.508 11.834 12.187 -99.200 -91.000 TRP6 516 1.020 81.311 11.344 12.919 -99.200 -91.000 PHE 518 1.000 83.098 7.679 15.622 -99.200 -91.000 TYR 523 0.840 80.682 4.955 12.046 -99.200 -91.000 TRP 531 1.040 66.005 -0.433 20.849 -99.200 -91.000 TRP6 531 1.020 64.736 -0.691 18.866 -99.200 -91.000 PHE 537 1.000 59.424 10.596 23.920 -99.200 -91.000 PHE 555 1.000 49.243 -12.390 15.534 -99.200 -91.000 HIS 568 0.900 55.416 -24.156 14.005 -99.200 -91.000 TYR 579 0.840 64.684 -7.039 23.172 -99.200 -91.000 TYR 580 0.840 62.100 -6.820 28.789 -99.200 -91.000 TRP 585 1.040 67.397 -2.215 28.182 -99.200 -91.000 TRP6 585 1.020 65.738 -2.243 26.501 -99.200 -91.000 PHE 604 1.000 69.099 13.234 27.356 -99.200 -91.000 TYR 605 0.840 67.668 6.916 36.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aorA1 MET 1 HA -0.05 -0.11 0.23 -0.75 4.52 3.83 1aorA1 MET 1 HB2 -0.10 -0.08 0.02 -0.04 2.15 1.94 1aorA1 MET 1 HB3 -0.15 0.21 -0.20 -0.04 2.03 1.85 1aorA1 MET 1 HG2 0.07 0.05 0.05 -0.04 2.63 2.75 1aorA1 MET 1 HG3 0.08 -0.17 0.03 -0.04 2.56 2.46 1aorA1 MET 1 HE3 -0.18 0.03 -0.02 -0.04 2.10 1.89 1aorA1 TYR 2 H -0.05 0.08 0.21 -0.55 8.29 7.98 1aorA1 TYR 2 HA -0.23 0.24 0.74 -0.75 4.56 4.55 1aorA1 TYR 2 HB2 -0.24 -0.10 0.18 -0.04 3.06 2.85 1aorA1 TYR 2 HB3 -0.26 0.07 0.18 -0.04 2.98 2.93 1aorA1 TYR 2 HD2 -0.12 0.06 -0.37 -0.04 7.15 6.67 1aorA1 TYR 2 HE2 -0.04 -0.07 -0.08 -0.04 6.85 6.62 1aorA1 GLY 3 H -0.21 0.67 0.15 -0.55 8.43 8.50 1aorA1 GLY 3 HA2 -0.24 0.09 0.38 -0.51 4.01 3.73 1aorA1 GLY 3 HA3 -0.20 -0.11 0.54 -0.51 4.01 3.72 1aorA1 ASN 4 H -0.11 0.45 0.18 -0.55 8.53 8.51 1aorA1 ASN 4 HA 0.00 0.05 0.42 -0.75 4.76 4.48 1aorA1 ASN 4 HB2 0.06 0.06 0.03 -0.04 2.88 2.99 1aorA1 ASN 4 HB3 0.18 -0.18 -0.03 -0.04 2.79 2.72 1aorA1 ASN 4 HD21 0.18 0.53 0.23 -0.04 7.03 7.93 1aorA1 ASN 4 HD22 0.23 -0.09 0.08 -0.04 7.74 7.91 1aorA1 TRP 5 H 0.26 0.05 0.08 -0.55 7.97 7.81 1aorA1 TRP 5 HA -0.08 0.23 0.55 -0.75 4.62 4.57 1aorA1 TRP 5 HB2 -0.00 -0.17 0.01 -0.04 3.23 3.03 1aorA1 TRP 5 HB3 -0.08 0.07 -0.03 -0.04 3.23 3.15 1aorA1 TRP 5 HD1 -0.00 -0.03 -0.32 -0.04 7.22 6.82 1aorA1 TRP 5 HE1 -0.03 0.19 0.09 -0.04 10.20 10.41 1aorA1 TRP 5 HE3 -0.09 -0.02 0.04 -0.04 7.59 7.48 1aorA1 TRP 5 HZ2 0.03 -0.01 -0.26 -0.04 7.44 7.16 1aorA1 TRP 5 HZ3 -0.06 -0.06 0.04 -0.04 7.13 7.01 1aorA1 TRP 5 HH2 -0.02 -0.04 0.00 -0.04 7.19 7.09 1aorA1 GLY 6 H 0.11 -0.03 0.01 -0.55 8.43 7.97 1aorA1 GLY 6 HA2 -1.20 -0.05 0.21 -0.51 4.01 2.46 1aorA1 GLY 6 HA3 -0.33 0.24 0.66 -0.51 4.01 4.07 1aorA1 ARG 7 H 0.22 0.02 0.05 -0.55 8.46 8.19 1aorA1 ARG 7 HA 0.05 0.46 1.09 -0.75 4.34 5.18 1aorA1 ARG 7 HB2 0.02 0.01 -0.03 -0.04 1.90 1.86 1aorA1 ARG 7 HB3 0.07 -0.01 -0.06 -0.04 1.80 1.76 1aorA1 ARG 7 HG2 -0.03 -0.02 -0.10 -0.04 1.67 1.48 1aorA1 ARG 7 HG3 -0.03 0.03 -0.24 -0.04 1.67 1.40 1aorA1 ARG 7 HD2 -0.08 -0.05 -0.07 -0.04 3.22 2.98 1aorA1 ARG 7 HD3 -0.09 0.04 -0.09 -0.04 3.22 3.04 1aorA1 PHE 8 H -0.12 0.67 0.37 -0.55 8.34 8.70 1aorA1 PHE 8 HA 0.17 0.02 0.73 -0.75 4.62 4.78 1aorA1 PHE 8 HB2 0.08 0.07 -0.05 -0.04 3.15 3.21 1aorA1 PHE 8 HB3 0.19 -0.05 -0.13 -0.04 3.06 3.03 1aorA1 PHE 8 HD2 0.18 0.06 -0.47 -0.04 7.28 7.01 1aorA1 PHE 8 HE2 0.08 0.01 -0.24 -0.04 7.38 7.20 1aorA1 PHE 8 HZ 0.06 0.03 -0.15 -0.04 7.32 7.22 1aorA1 ILE 9 H 0.12 0.48 0.34 -0.55 8.25 8.64 1aorA1 ILE 9 HA -0.04 0.23 0.89 -0.75 4.18 4.51 1aorA1 ILE 9 HB -0.11 -0.07 0.14 -0.04 1.89 1.82 1aorA1 ILE 9 HG12 -0.52 0.03 -0.07 -0.04 1.49 0.90 1aorA1 ILE 9 HG13 -0.53 -0.06 0.03 -0.04 1.21 0.62 1aorA1 ILE 9 HG23 -0.13 -0.00 -0.18 -0.04 0.93 0.58 1aorA1 ILE 9 HD13 -0.85 0.01 -0.09 -0.04 0.88 -0.10 1aorA1 ARG 10 H -0.00 0.68 0.40 -0.55 8.46 8.99 1aorA1 ARG 10 HA 0.10 0.21 0.97 -0.75 4.34 4.85 1aorA1 ARG 10 HB2 0.19 -0.01 -0.08 -0.04 1.90 1.95 1aorA1 ARG 10 HB3 0.03 -0.04 0.15 -0.04 1.80 1.90 1aorA1 ARG 10 HG2 0.03 -0.05 -0.25 -0.04 1.67 1.37 1aorA1 ARG 10 HG3 0.07 0.08 -0.03 -0.04 1.67 1.75 1aorA1 ARG 10 HD2 0.07 -0.03 -0.09 -0.04 3.22 3.13 1aorA1 ARG 10 HD3 0.04 -0.02 -0.11 -0.04 3.22 3.09 1aorA1 VAL 11 H 0.02 0.75 0.32 -0.55 8.24 8.78 1aorA1 VAL 11 HA -0.02 0.34 1.16 -0.75 4.13 4.87 1aorA1 VAL 11 HB -0.01 -0.03 0.10 -0.04 2.12 2.14 1aorA1 VAL 11 HG13 -0.03 -0.00 -0.24 -0.04 0.97 0.65 1aorA1 VAL 11 HG23 -0.04 -0.01 -0.22 -0.04 0.95 0.63 1aorA1 ASN 12 H -0.01 0.75 0.20 -0.55 8.53 8.92 1aorA1 ASN 12 HA -0.01 0.22 0.84 -0.75 4.76 5.05 1aorA1 ASN 12 HB2 -0.00 0.09 0.02 -0.04 2.88 2.94 1aorA1 ASN 12 HB3 -0.01 -0.12 0.27 -0.04 2.79 2.88 1aorA1 ASN 12 HD21 -0.01 0.04 -0.02 -0.04 7.03 7.00 1aorA1 ASN 12 HD22 -0.00 0.06 -0.02 -0.04 7.74 7.73 1aorA1 LEU 13 H -0.01 0.78 0.11 -0.55 8.37 8.70 1aorA1 LEU 13 HA -0.02 0.01 0.27 -0.75 4.35 3.86 1aorA1 LEU 13 HB2 -0.01 0.09 -0.20 -0.04 1.64 1.48 1aorA1 LEU 13 HB3 -0.02 -0.01 -0.10 -0.04 1.64 1.47 1aorA1 LEU 13 HG -0.00 0.06 -0.06 -0.04 1.64 1.59 1aorA1 LEU 13 HD13 0.01 0.03 -0.11 -0.04 0.93 0.82 1aorA1 LEU 13 HD23 -0.01 -0.03 -0.13 -0.04 0.89 0.67 1aorA1 SER 14 H -0.02 0.04 -0.31 -0.55 8.46 7.63 1aorA1 SER 14 HA -0.02 0.42 0.58 -0.75 4.49 4.71 1aorA1 SER 14 HB2 -0.01 -0.07 0.05 -0.04 3.95 3.87 1aorA1 SER 14 HB3 -0.02 0.04 0.06 -0.04 3.93 3.97 1aorA1 THR 15 H -0.02 0.06 -0.09 -0.55 8.28 7.69 1aorA1 THR 15 HA -0.02 0.26 0.94 -0.75 4.39 4.81 1aorA1 THR 15 HB -0.01 0.01 0.05 -0.04 4.32 4.33 1aorA1 THR 15 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.10 1aorA1 GLY 16 H -0.02 0.50 0.14 -0.55 8.43 8.50 1aorA1 GLY 16 HA2 -0.03 0.01 0.23 -0.51 4.01 3.71 1aorA1 GLY 16 HA3 -0.03 0.13 0.61 -0.51 4.01 4.21 1aorA1 ASP 17 H -0.02 0.04 0.01 -0.55 8.40 7.88 1aorA1 ASP 17 HA -0.02 0.11 0.54 -0.75 4.63 4.51 1aorA1 ASP 17 HB2 -0.01 -0.00 0.04 -0.04 2.71 2.70 1aorA1 ASP 17 HB3 -0.01 -0.08 0.10 -0.04 2.70 2.66 1aorA1 ILE 18 H -0.03 0.22 0.25 -0.55 8.25 8.14 1aorA1 ILE 18 HA -0.04 0.27 1.09 -0.75 4.18 4.75 1aorA1 ILE 18 HB -0.05 -0.01 0.13 -0.04 1.89 1.92 1aorA1 ILE 18 HG12 -0.06 -0.03 -0.19 -0.04 1.49 1.18 1aorA1 ILE 18 HG13 -0.04 0.11 -0.31 -0.04 1.21 0.93 1aorA1 ILE 18 HG23 -0.08 -0.01 -0.12 -0.04 0.93 0.68 1aorA1 ILE 18 HD13 -0.08 -0.02 -0.08 -0.04 0.88 0.66 1aorA1 LYS 19 H -0.03 0.62 0.36 -0.55 8.42 8.81 1aorA1 LYS 19 HA -0.04 0.16 0.91 -0.75 4.32 4.60 1aorA1 LYS 19 HB2 -0.02 -0.02 0.06 -0.04 1.87 1.86 1aorA1 LYS 19 HB3 -0.05 0.05 -0.12 -0.04 1.79 1.63 1aorA1 LYS 19 HG2 -0.02 0.08 -0.05 -0.04 1.46 1.43 1aorA1 LYS 19 HG3 -0.01 -0.05 -0.28 -0.04 1.46 1.08 1aorA1 LYS 19 HD2 -0.02 -0.00 -0.09 -0.04 1.69 1.54 1aorA1 LYS 19 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.59 1aorA1 LYS 19 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1aorA1 LYS 19 HE3 -0.00 -0.01 -0.10 -0.04 2.99 2.84 1aorA1 VAL 20 H -0.05 0.21 0.17 -0.55 8.24 8.03 1aorA1 VAL 20 HA -0.06 0.18 0.85 -0.75 4.13 4.34 1aorA1 VAL 20 HB -0.01 -0.03 0.16 -0.04 2.12 2.19 1aorA1 VAL 20 HG13 0.06 0.00 -0.12 -0.04 0.97 0.87 1aorA1 VAL 20 HG23 0.03 -0.00 -0.08 -0.04 0.95 0.86 1aorA1 GLU 21 H -0.37 0.85 0.39 -0.55 8.60 8.93 1aorA1 GLU 21 HA -0.19 0.17 0.99 -0.75 4.29 4.51 1aorA1 GLU 21 HB2 -1.40 -0.01 -0.02 -0.04 2.09 0.62 1aorA1 GLU 21 HB3 -0.34 0.01 0.09 -0.04 1.99 1.71 1aorA1 GLU 21 HG2 -0.17 -0.03 -0.57 -0.04 2.34 1.54 1aorA1 GLU 21 HG3 -0.24 0.06 -0.19 -0.04 2.34 1.92 1aorA1 GLU 22 H -0.11 0.16 0.21 -0.55 8.60 8.31 1aorA1 GLU 22 HA -0.01 0.40 1.15 -0.75 4.29 5.07 1aorA1 GLU 22 HB2 -0.02 -0.10 0.05 -0.04 2.09 1.98 1aorA1 GLU 22 HB3 -0.04 0.10 0.17 -0.04 1.99 2.18 1aorA1 GLU 22 HG2 -0.05 0.11 -0.13 -0.04 2.34 2.23 1aorA1 GLU 22 HG3 -0.07 -0.13 -0.37 -0.04 2.34 1.74 1aorA1 TYR 23 H -0.13 0.65 0.33 -0.55 8.29 8.59 1aorA1 TYR 23 HA 0.10 0.07 0.58 -0.75 4.56 4.56 1aorA1 TYR 23 HB2 0.16 -0.07 0.09 -0.04 3.06 3.19 1aorA1 TYR 23 HB3 0.25 0.11 -0.16 -0.04 2.98 3.14 1aorA1 TYR 23 HD2 0.27 0.06 -0.32 -0.04 7.15 7.12 1aorA1 TYR 23 HE2 0.25 -0.00 -0.22 -0.04 6.85 6.84 1aorA1 ASP 24 H 0.21 0.09 0.15 -0.55 8.40 8.30 1aorA1 ASP 24 HA 0.01 0.33 0.90 -0.75 4.63 5.12 1aorA1 ASP 24 HB2 0.05 -0.08 0.15 -0.04 2.71 2.80 1aorA1 ASP 24 HB3 0.05 0.13 0.09 -0.04 2.70 2.93 1aorA1 GLU 25 H 0.05 0.26 0.18 -0.55 8.60 8.54 1aorA1 GLU 25 HA 0.18 0.11 0.32 -0.75 4.29 4.14 1aorA1 GLU 25 HB2 0.08 0.14 0.16 -0.04 2.09 2.43 1aorA1 GLU 25 HB3 0.05 -0.01 0.08 -0.04 1.99 2.07 1aorA1 GLU 25 HG2 0.04 -0.06 -0.03 -0.04 2.34 2.24 1aorA1 GLU 25 HG3 0.36 0.01 0.09 -0.04 2.34 2.76 1aorA1 GLU 26 H 0.07 0.06 -0.32 -0.55 8.60 7.85 1aorA1 GLU 26 HA -0.02 0.11 0.38 -0.75 4.29 4.00 1aorA1 GLU 26 HB2 0.04 -0.06 0.06 -0.04 2.09 2.10 1aorA1 GLU 26 HB3 0.04 0.08 -0.10 -0.04 1.99 1.97 1aorA1 GLU 26 HG2 -0.02 0.03 0.03 -0.04 2.34 2.34 1aorA1 GLU 26 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.29 1aorA1 LEU 27 H 0.16 0.25 -0.23 -0.55 8.37 8.01 1aorA1 LEU 27 HA 0.12 0.12 0.41 -0.75 4.35 4.25 1aorA1 LEU 27 HB2 0.17 -0.08 0.10 -0.04 1.64 1.79 1aorA1 LEU 27 HB3 0.29 0.09 0.02 -0.04 1.64 2.00 1aorA1 LEU 27 HG -0.02 0.02 -0.03 -0.04 1.64 1.57 1aorA1 LEU 27 HD13 -0.31 -0.01 -0.17 -0.04 0.93 0.40 1aorA1 LEU 27 HD23 -0.39 0.01 -0.01 -0.04 0.89 0.45 1aorA1 ALA 28 H 0.30 0.28 -0.20 -0.55 8.40 8.23 1aorA1 ALA 28 HA 0.34 -0.00 0.24 -0.75 4.34 4.17 1aorA1 ALA 28 HB3 0.47 0.05 0.05 -0.04 1.41 1.94 1aorA1 LYS 29 H 0.04 0.40 -0.37 -0.55 8.42 7.93 1aorA1 LYS 29 HA -0.31 0.04 0.46 -0.75 4.32 3.76 1aorA1 LYS 29 HB2 -0.18 0.11 0.09 -0.04 1.87 1.84 1aorA1 LYS 29 HB3 -0.17 -0.06 0.09 -0.04 1.79 1.61 1aorA1 LYS 29 HG2 -2.28 -0.05 -0.01 -0.04 1.46 -0.92 1aorA1 LYS 29 HG3 -0.52 0.21 0.02 -0.04 1.46 1.12 1aorA1 LYS 29 HD2 -0.31 -0.02 -0.04 -0.04 1.69 1.28 1aorA1 LYS 29 HD3 -0.43 -0.05 -0.00 -0.04 1.68 1.15 1aorA1 LYS 29 HE2 -1.88 -0.04 -0.03 -0.04 2.99 0.99 1aorA1 LYS 29 HE3 -0.50 0.03 -0.05 -0.04 2.99 2.43 1aorA1 LYS 30 H 0.04 0.26 -0.52 -0.55 8.42 7.64 1aorA1 LYS 30 HA -0.21 0.15 0.82 -0.75 4.32 4.33 1aorA1 LYS 30 HB2 -0.14 0.04 0.06 -0.04 1.87 1.78 1aorA1 LYS 30 HB3 -0.33 0.05 0.11 -0.04 1.79 1.58 1aorA1 LYS 30 HG2 -0.95 -0.00 -0.03 -0.04 1.46 0.44 1aorA1 LYS 30 HG3 -0.32 0.00 0.07 -0.04 1.46 1.17 1aorA1 LYS 30 HD2 -0.06 -0.05 0.00 -0.04 1.69 1.53 1aorA1 LYS 30 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1aorA1 LYS 30 HE2 -0.12 0.03 -0.01 -0.04 2.99 2.85 1aorA1 LYS 30 HE3 -0.10 -0.03 0.08 -0.04 2.99 2.90 1aorA1 TRP 31 H 0.19 0.33 0.05 -0.55 7.97 7.99 1aorA1 TRP 31 HA 0.09 0.24 0.87 -0.75 4.62 5.07 1aorA1 TRP 31 HB2 -0.04 0.02 -0.17 -0.04 3.23 3.00 1aorA1 TRP 31 HB3 0.02 -0.14 -0.33 -0.04 3.23 2.74 1aorA1 TRP 31 HD1 -0.28 0.07 -0.01 -0.04 7.22 6.96 1aorA1 TRP 31 HE1 -0.16 0.00 -0.06 -0.04 10.20 9.94 1aorA1 TRP 31 HE3 0.07 -0.09 -0.01 -0.04 7.59 7.52 1aorA1 TRP 31 HZ2 0.48 0.02 -0.06 -0.04 7.44 7.83 1aorA1 TRP 31 HZ3 0.08 -0.02 -0.15 -0.04 7.13 6.99 1aorA1 TRP 31 HH2 0.18 0.00 -0.10 -0.04 7.19 7.23 1aorA1 LEU 32 H 0.32 0.45 -0.02 -0.55 8.37 8.57 1aorA1 LEU 32 HA 0.40 0.20 0.46 -0.75 4.35 4.65 1aorA1 LEU 32 HB2 0.32 -0.02 -0.18 -0.04 1.64 1.71 1aorA1 LEU 32 HB3 0.22 0.08 0.07 -0.04 1.64 1.96 1aorA1 LEU 32 HG 0.12 0.05 -0.31 -0.04 1.64 1.47 1aorA1 LEU 32 HD13 0.25 -0.01 -0.01 -0.04 0.93 1.11 1aorA1 LEU 32 HD23 0.10 -0.04 -0.15 -0.04 0.89 0.76 1aorA1 GLY 33 H 0.20 0.55 0.25 -0.55 8.43 8.88 1aorA1 GLY 33 HA2 0.11 -0.03 0.20 -0.51 4.01 3.79 1aorA1 GLY 33 HA3 0.12 0.19 0.68 -0.51 4.01 4.49 1aorA1 SER 34 H 0.07 0.31 0.18 -0.55 8.46 8.48 1aorA1 SER 34 HA 0.04 0.10 0.20 -0.75 4.49 4.08 1aorA1 SER 34 HB2 0.06 0.07 -0.37 -0.04 3.95 3.68 1aorA1 SER 34 HB3 0.05 -0.15 0.05 -0.04 3.93 3.83 1aorA1 ARG 35 H 0.03 0.19 0.06 -0.55 8.46 8.20 1aorA1 ARG 35 HA -0.02 0.02 0.33 -0.75 4.34 3.92 1aorA1 ARG 35 HB2 0.01 -0.03 0.00 -0.04 1.90 1.84 1aorA1 ARG 35 HB3 0.05 0.04 0.07 -0.04 1.80 1.91 1aorA1 ARG 35 HG2 0.04 0.05 -0.22 -0.04 1.67 1.50 1aorA1 ARG 35 HG3 -0.02 -0.02 -0.02 -0.04 1.67 1.57 1aorA1 ARG 35 HD2 0.02 -0.06 -0.04 -0.04 3.22 3.10 1aorA1 ARG 35 HD3 0.06 0.04 0.02 -0.04 3.22 3.30 1aorA1 GLY 36 H 0.11 0.35 0.04 -0.55 8.43 8.38 1aorA1 GLY 36 HA2 0.24 0.01 0.42 -0.51 4.01 4.16 1aorA1 GLY 36 HA3 0.29 0.30 0.40 -0.51 4.01 4.50 1aorA1 LEU 37 H 0.06 0.19 -0.53 -0.55 8.37 7.54 1aorA1 LEU 37 HA -0.18 0.02 0.23 -0.75 4.35 3.67 1aorA1 LEU 37 HB2 -0.05 -0.06 -0.17 -0.04 1.64 1.33 1aorA1 LEU 37 HB3 -0.07 0.12 -0.17 -0.04 1.64 1.48 1aorA1 LEU 37 HG -0.28 0.03 -0.35 -0.04 1.64 1.00 1aorA1 LEU 37 HD13 -0.41 -0.01 -0.15 -0.04 0.93 0.33 1aorA1 LEU 37 HD23 -0.20 0.00 -0.18 -0.04 0.89 0.47 1aorA1 ALA 38 H -0.09 0.58 -0.37 -0.55 8.40 7.97 1aorA1 ALA 38 HA -0.20 0.02 0.30 -0.75 4.34 3.70 1aorA1 ALA 38 HB3 -0.11 0.02 -0.02 -0.04 1.41 1.26 1aorA1 ILE 39 H -0.18 0.50 -0.14 -0.55 8.25 7.88 1aorA1 ILE 39 HA -0.30 0.04 0.36 -0.75 4.18 3.52 1aorA1 ILE 39 HB -0.16 -0.01 0.06 -0.04 1.89 1.74 1aorA1 ILE 39 HG12 -0.10 -0.03 -0.17 -0.04 1.49 1.15 1aorA1 ILE 39 HG13 -0.22 0.00 -0.19 -0.04 1.21 0.76 1aorA1 ILE 39 HG23 -0.10 0.05 0.07 -0.04 0.93 0.91 1aorA1 ILE 39 HD13 -0.32 0.00 -0.02 -0.04 0.88 0.50 1aorA1 TYR 40 H -0.55 0.42 -0.25 -0.55 8.29 7.36 1aorA1 TYR 40 HA -0.94 0.04 0.37 -0.75 4.56 3.28 1aorA1 TYR 40 HB2 -2.90 -0.00 0.02 -0.04 3.06 0.14 1aorA1 TYR 40 HB3 -1.05 0.11 0.09 -0.04 2.98 2.08 1aorA1 TYR 40 HD2 -0.15 0.04 -0.09 -0.04 7.15 6.91 1aorA1 TYR 40 HE2 0.15 -0.01 -0.09 -0.04 6.85 6.86 1aorA1 LEU 41 H -0.31 0.47 -0.23 -0.55 8.37 7.75 1aorA1 LEU 41 HA -0.46 0.00 0.33 -0.75 4.35 3.47 1aorA1 LEU 41 HB2 -0.25 0.14 0.06 -0.04 1.64 1.55 1aorA1 LEU 41 HB3 -0.21 -0.03 -0.09 -0.04 1.64 1.27 1aorA1 LEU 41 HG -0.18 0.12 -0.05 -0.04 1.64 1.49 1aorA1 LEU 41 HD13 -0.56 -0.02 -0.17 -0.04 0.93 0.13 1aorA1 LEU 41 HD23 -0.07 -0.02 -0.09 -0.04 0.89 0.67 1aorA1 LEU 42 H -0.29 0.41 -0.27 -0.55 8.37 7.67 1aorA1 LEU 42 HA -0.12 0.04 0.50 -0.75 4.35 4.01 1aorA1 LEU 42 HB2 -0.28 0.04 0.07 -0.04 1.64 1.43 1aorA1 LEU 42 HB3 -0.08 0.02 -0.08 -0.04 1.64 1.46 1aorA1 LEU 42 HG -0.20 0.11 -0.06 -0.04 1.64 1.45 1aorA1 LEU 42 HD13 -0.31 -0.01 -0.19 -0.04 0.93 0.38 1aorA1 LEU 42 HD23 -0.09 0.00 -0.10 -0.04 0.89 0.67 1aorA1 LEU 43 H -0.35 0.55 -0.04 -0.55 8.37 7.98 1aorA1 LEU 43 HA -0.10 0.09 0.43 -0.75 4.35 4.01 1aorA1 LEU 43 HB2 -0.82 0.07 0.16 -0.04 1.64 1.01 1aorA1 LEU 43 HB3 -1.29 -0.04 -0.06 -0.04 1.64 0.22 1aorA1 LEU 43 HG -0.19 -0.01 0.03 -0.04 1.64 1.44 1aorA1 LEU 43 HD13 -0.42 -0.01 -0.01 -0.04 0.93 0.44 1aorA1 LEU 43 HD23 -0.06 0.01 0.03 -0.04 0.89 0.82 1aorA1 LYS 44 H -0.41 0.40 -0.32 -0.55 8.42 7.54 1aorA1 LYS 44 HA 0.15 0.05 0.48 -0.75 4.32 4.25 1aorA1 LYS 44 HB2 -0.26 -0.08 0.04 -0.04 1.87 1.53 1aorA1 LYS 44 HB3 -0.51 0.12 0.12 -0.04 1.79 1.48 1aorA1 LYS 44 HG2 -0.07 0.04 -0.32 -0.04 1.46 1.07 1aorA1 LYS 44 HG3 -0.03 -0.08 -0.04 -0.04 1.46 1.28 1aorA1 LYS 44 HD2 -0.38 -0.07 -0.09 -0.04 1.69 1.11 1aorA1 LYS 44 HD3 -0.31 0.04 -0.07 -0.04 1.68 1.30 1aorA1 LYS 44 HE2 0.00 0.03 -0.10 -0.04 2.99 2.88 1aorA1 LYS 44 HE3 0.07 -0.06 -0.06 -0.04 2.99 2.90 1aorA1 GLU 45 H -0.15 0.40 -0.14 -0.55 8.60 8.17 1aorA1 GLU 45 HA -0.03 0.18 0.91 -0.75 4.29 4.60 1aorA1 GLU 45 HB2 -0.07 0.10 0.03 -0.04 2.09 2.11 1aorA1 GLU 45 HB3 -0.03 -0.09 0.05 -0.04 1.99 1.88 1aorA1 GLU 45 HG2 -0.03 -0.05 -0.12 -0.04 2.34 2.10 1aorA1 GLU 45 HG3 -0.12 0.00 -0.05 -0.04 2.34 2.13 1aorA1 MET 46 H -0.04 0.70 0.03 -0.55 8.47 8.61 1aorA1 MET 46 HA -0.01 0.14 1.13 -0.75 4.52 5.03 1aorA1 MET 46 HB2 -0.01 -0.07 -0.10 -0.04 2.15 1.92 1aorA1 MET 46 HB3 0.05 0.04 0.01 -0.04 2.03 2.09 1aorA1 MET 46 HG2 0.03 0.13 -0.31 -0.04 2.63 2.44 1aorA1 MET 46 HG3 0.00 0.04 0.03 -0.04 2.56 2.59 1aorA1 MET 46 HE3 0.20 0.00 -0.16 -0.04 2.10 2.10 1aorA1 ASP 47 H -0.02 0.12 0.12 -0.55 8.40 8.08 1aorA1 ASP 47 HA -0.06 0.18 0.54 -0.75 4.63 4.54 1aorA1 ASP 47 HB2 -0.03 0.04 0.11 -0.04 2.71 2.79 1aorA1 ASP 47 HB3 -0.03 -0.04 0.19 -0.04 2.70 2.77 1aorA1 PRO 48 HA -0.39 0.03 0.27 -0.51 4.44 3.84 1aorA1 PRO 48 HB2 -0.38 0.09 -0.28 -0.04 2.28 1.68 1aorA1 PRO 48 HB3 -1.09 0.08 0.07 -0.04 2.02 1.05 1aorA1 PRO 48 HG2 -0.29 0.01 0.10 -0.04 2.03 1.80 1aorA1 PRO 48 HG3 -0.39 0.06 0.09 -0.04 2.03 1.75 1aorA1 PRO 48 HD2 -0.15 0.04 0.19 -0.04 3.68 3.72 1aorA1 PRO 48 HD3 -0.11 0.36 0.43 -0.04 3.65 4.30 1aorA1 THR 49 H -0.12 -0.10 -0.80 -0.55 8.28 6.72 1aorA1 THR 49 HA -0.11 0.28 0.68 -0.75 4.39 4.48 1aorA1 THR 49 HB -0.07 -0.10 -0.01 -0.04 4.32 4.09 1aorA1 THR 49 HG23 -0.05 -0.03 -0.05 -0.04 1.22 1.05 1aorA1 VAL 50 H -0.05 0.43 -0.12 -0.55 8.24 7.95 1aorA1 VAL 50 HA -0.03 -0.08 0.27 -0.75 4.13 3.54 1aorA1 VAL 50 HB -0.01 -0.05 -0.10 -0.04 2.12 1.91 1aorA1 VAL 50 HG13 -0.02 0.02 0.02 -0.04 0.97 0.94 1aorA1 VAL 50 HG23 0.01 0.07 -0.22 -0.04 0.95 0.76 1aorA1 ASP 51 H -0.02 -0.00 0.15 -0.55 8.40 7.97 1aorA1 ASP 51 HA -0.03 0.22 0.54 -0.75 4.63 4.61 1aorA1 ASP 51 HB2 -0.02 0.06 0.13 -0.04 2.71 2.83 1aorA1 ASP 51 HB3 -0.02 -0.10 0.18 -0.04 2.70 2.73 1aorA1 PRO 52 HA -0.00 0.06 0.28 -0.51 4.44 4.27 1aorA1 PRO 52 HB2 -0.02 -0.05 -0.05 -0.04 2.28 2.12 1aorA1 PRO 52 HB3 -0.01 0.08 -0.36 -0.04 2.02 1.68 1aorA1 PRO 52 HG2 -0.05 0.09 0.01 -0.04 2.03 2.04 1aorA1 PRO 52 HG3 -0.03 0.10 -0.10 -0.04 2.03 1.96 1aorA1 PRO 52 HD2 -0.03 0.02 0.19 -0.04 3.68 3.81 1aorA1 PRO 52 HD3 -0.04 0.31 0.29 -0.04 3.65 4.17 1aorA1 LEU 53 H -0.01 0.03 -0.33 -0.55 8.37 7.51 1aorA1 LEU 53 HA -0.00 0.26 0.82 -0.75 4.35 4.68 1aorA1 LEU 53 HB2 -0.01 -0.06 0.00 -0.04 1.64 1.54 1aorA1 LEU 53 HB3 -0.00 0.04 0.13 -0.04 1.64 1.77 1aorA1 LEU 53 HG -0.01 -0.10 -0.16 -0.04 1.64 1.33 1aorA1 LEU 53 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 1aorA1 LEU 53 HD23 -0.00 0.03 -0.18 -0.04 0.89 0.70 1aorA1 SER 54 H -0.01 0.45 -0.30 -0.55 8.46 8.06 1aorA1 SER 54 HA -0.01 0.16 0.66 -0.75 4.49 4.55 1aorA1 SER 54 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.02 1aorA1 SER 54 HB3 -0.01 -0.05 0.11 -0.04 3.93 3.93 1aorA1 PRO 55 HA -0.00 0.32 0.32 -0.51 4.44 4.57 1aorA1 PRO 55 HB2 -0.01 -0.15 -0.00 -0.04 2.28 2.07 1aorA1 PRO 55 HB3 -0.01 0.12 -0.10 -0.04 2.02 2.00 1aorA1 PRO 55 HG2 -0.01 -0.03 -0.00 -0.04 2.03 1.94 1aorA1 PRO 55 HG3 -0.01 0.03 0.03 -0.04 2.03 2.04 1aorA1 PRO 55 HD2 -0.01 0.01 0.22 -0.04 3.68 3.86 1aorA1 PRO 55 HD3 -0.01 0.24 0.16 -0.04 3.65 4.00 1aorA1 GLU 56 H -0.01 -0.01 -0.62 -0.55 8.60 7.42 1aorA1 GLU 56 HA -0.01 0.04 0.58 -0.75 4.29 4.15 1aorA1 GLU 56 HB2 -0.01 -0.04 0.01 -0.04 2.09 2.01 1aorA1 GLU 56 HB3 -0.01 0.01 -0.05 -0.04 1.99 1.90 1aorA1 GLU 56 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 1aorA1 GLU 56 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 1aorA1 ASN 57 H -0.00 0.34 -0.20 -0.55 8.53 8.12 1aorA1 ASN 57 HA 0.01 -0.02 0.44 -0.75 4.76 4.43 1aorA1 ASN 57 HB2 -0.00 0.06 0.02 -0.04 2.88 2.92 1aorA1 ASN 57 HB3 -0.00 0.11 -0.02 -0.04 2.79 2.84 1aorA1 ASN 57 HD21 -0.00 -0.03 0.13 -0.04 7.03 7.09 1aorA1 ASN 57 HD22 -0.00 0.49 0.16 -0.04 7.74 8.35 1aorA1 LYS 58 H -0.01 0.10 0.17 -0.55 8.42 8.12 1aorA1 LYS 58 HA -0.01 0.36 0.99 -0.75 4.32 4.91 1aorA1 LYS 58 HB2 -0.04 -0.08 -0.01 -0.04 1.87 1.70 1aorA1 LYS 58 HB3 -0.03 -0.04 -0.10 -0.04 1.79 1.58 1aorA1 LYS 58 HG2 -0.01 0.05 -0.16 -0.04 1.46 1.29 1aorA1 LYS 58 HG3 -0.01 0.08 -0.21 -0.04 1.46 1.27 1aorA1 LYS 58 HD2 -0.04 -0.03 -0.16 -0.04 1.69 1.42 1aorA1 LYS 58 HD3 -0.03 -0.07 -0.16 -0.04 1.68 1.39 1aorA1 LYS 58 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1aorA1 LYS 58 HE3 -0.02 0.08 -0.13 -0.04 2.99 2.88 1aorA1 LEU 59 H -0.01 0.59 0.27 -0.55 8.37 8.67 1aorA1 LEU 59 HA -0.02 0.17 0.87 -0.75 4.35 4.61 1aorA1 LEU 59 HB2 -0.00 0.09 -0.11 -0.04 1.64 1.58 1aorA1 LEU 59 HB3 0.00 -0.04 0.13 -0.04 1.64 1.69 1aorA1 LEU 59 HG 0.01 -0.07 -0.25 -0.04 1.64 1.29 1aorA1 LEU 59 HD13 -0.00 -0.00 -0.10 -0.04 0.93 0.78 1aorA1 LEU 59 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 1aorA1 ILE 60 H -0.04 0.56 0.27 -0.55 8.25 8.49 1aorA1 ILE 60 HA -0.03 0.34 1.22 -0.75 4.18 4.96 1aorA1 ILE 60 HB -0.08 -0.01 0.18 -0.04 1.89 1.93 1aorA1 ILE 60 HG12 -0.10 0.01 -0.16 -0.04 1.49 1.20 1aorA1 ILE 60 HG13 -0.08 0.02 -0.41 -0.04 1.21 0.69 1aorA1 ILE 60 HG23 -0.10 -0.03 -0.24 -0.04 0.93 0.52 1aorA1 ILE 60 HD13 -0.16 -0.01 -0.12 -0.04 0.88 0.56 1aorA1 ILE 61 H 0.03 0.59 0.29 -0.55 8.25 8.61 1aorA1 ILE 61 HA 0.15 0.17 0.91 -0.75 4.18 4.66 1aorA1 ILE 61 HB 0.09 -0.00 0.19 -0.04 1.89 2.12 1aorA1 ILE 61 HG12 0.09 -0.03 -0.09 -0.04 1.49 1.41 1aorA1 ILE 61 HG13 0.12 -0.00 -0.08 -0.04 1.21 1.21 1aorA1 ILE 61 HG23 0.19 -0.02 -0.20 -0.04 0.93 0.87 1aorA1 ILE 61 HD13 0.04 -0.01 -0.20 -0.04 0.88 0.68 1aorA1 ALA 62 H 0.17 0.74 0.30 -0.55 8.40 9.06 1aorA1 ALA 62 HA 0.08 0.20 1.16 -0.75 4.34 5.02 1aorA1 ALA 62 HB3 0.01 -0.01 -0.07 -0.04 1.41 1.30 1aorA1 ALA 63 H 0.09 0.70 0.36 -0.55 8.40 9.00 1aorA1 ALA 63 HA 0.15 0.03 0.74 -0.75 4.34 4.50 1aorA1 ALA 63 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 1aorA1 GLY 64 H 0.06 0.17 0.21 -0.55 8.43 8.33 1aorA1 GLY 64 HA2 0.07 0.08 0.92 -0.51 4.01 4.57 1aorA1 GLY 64 HA3 0.04 0.11 0.01 -0.51 4.01 3.67 1aorA1 PRO 65 HA -0.05 0.11 0.14 -0.51 4.44 4.13 1aorA1 PRO 65 HB2 -0.15 -0.01 0.00 -0.04 2.28 2.09 1aorA1 PRO 65 HB3 -0.07 0.02 0.16 -0.04 2.02 2.09 1aorA1 PRO 65 HG2 -0.04 -0.02 0.12 -0.04 2.03 2.04 1aorA1 PRO 65 HG3 -0.02 0.07 0.01 -0.04 2.03 2.05 1aorA1 PRO 65 HD2 0.04 0.40 0.21 -0.04 3.68 4.29 1aorA1 PRO 65 HD3 0.07 0.14 0.17 -0.04 3.65 3.99 1aorA1 LEU 66 H -0.01 0.60 -0.11 -0.55 8.37 8.30 1aorA1 LEU 66 HA -0.02 0.13 0.64 -0.75 4.35 4.34 1aorA1 LEU 66 HB2 0.03 0.11 -0.17 -0.04 1.64 1.56 1aorA1 LEU 66 HB3 0.09 -0.12 -0.01 -0.04 1.64 1.55 1aorA1 LEU 66 HG -0.04 0.02 -0.09 -0.04 1.64 1.49 1aorA1 LEU 66 HD13 0.06 -0.04 -0.18 -0.04 0.93 0.73 1aorA1 LEU 66 HD23 0.00 0.01 -0.13 -0.04 0.89 0.73 1aorA1 THR 67 H 0.01 0.40 -0.34 -0.55 8.28 7.80 1aorA1 THR 67 HA 0.04 0.02 0.19 -0.75 4.39 3.88 1aorA1 THR 67 HB -0.01 0.13 0.10 -0.04 4.32 4.50 1aorA1 THR 67 HG23 -0.04 -0.07 -0.40 -0.04 1.22 0.66 1aorA1 GLY 68 H 0.03 0.67 0.40 -0.55 8.43 8.98 1aorA1 GLY 68 HA2 -0.43 -0.11 0.40 -0.51 4.01 3.37 1aorA1 GLY 68 HA3 -0.21 0.13 0.68 -0.51 4.01 4.10 1aorA1 THR 69 H 0.20 0.37 -0.00 -0.55 8.28 8.30 1aorA1 THR 69 HA 0.22 0.21 0.88 -0.75 4.39 4.94 1aorA1 THR 69 HB 0.23 -0.16 0.15 -0.04 4.32 4.50 1aorA1 THR 69 HG23 -0.03 0.05 -0.24 -0.04 1.22 0.96 1aorA1 SER 70 H 0.33 0.13 0.11 -0.55 8.46 8.48 1aorA1 SER 70 HA 0.07 0.19 0.68 -0.75 4.49 4.67 1aorA1 SER 70 HB2 -0.01 0.00 0.13 -0.04 3.95 4.03 1aorA1 SER 70 HB3 0.09 0.02 0.04 -0.04 3.93 4.04 1aorA1 ALA 71 H 0.23 0.04 -0.28 -0.55 8.40 7.84 1aorA1 ALA 71 HA -0.13 0.03 0.42 -0.75 4.34 3.91 1aorA1 ALA 71 HB3 0.19 0.02 -0.02 -0.04 1.41 1.56 1aorA1 PRO 72 HA -0.02 0.22 0.52 -0.51 4.44 4.64 1aorA1 PRO 72 HB2 0.01 -0.07 0.11 -0.04 2.28 2.29 1aorA1 PRO 72 HB3 -0.01 0.03 0.12 -0.04 2.02 2.13 1aorA1 PRO 72 HG2 -0.05 -0.04 0.04 -0.04 2.03 1.95 1aorA1 PRO 72 HG3 -0.07 0.12 0.15 -0.04 2.03 2.20 1aorA1 PRO 72 HD2 -0.02 0.03 0.14 -0.04 3.68 3.79 1aorA1 PRO 72 HD3 -0.12 0.09 0.27 -0.04 3.65 3.84 1aorA1 THR 73 H -0.01 0.72 0.20 -0.55 8.28 8.64 1aorA1 THR 73 HA 0.02 -0.00 0.13 -0.75 4.39 3.79 1aorA1 THR 73 HB 0.05 0.13 -0.88 -0.04 4.32 3.58 1aorA1 THR 73 HG23 0.03 0.10 0.20 -0.04 1.22 1.51 1aorA1 GLY 74 H 0.06 0.63 -0.23 -0.55 8.43 8.34 1aorA1 GLY 74 HA2 0.08 0.11 0.16 -0.51 4.01 3.85 1aorA1 GLY 74 HA3 0.13 0.14 0.30 -0.51 4.01 4.07 1aorA1 GLY 75 H 0.08 0.45 0.29 -0.55 8.43 8.70 1aorA1 GLY 75 HA2 0.05 0.04 0.72 -0.51 4.01 4.31 1aorA1 GLY 75 HA3 0.14 -0.03 0.29 -0.51 4.01 3.91 1aorA1 ARG 76 H 0.05 0.53 0.21 -0.55 8.46 8.70 1aorA1 ARG 76 HA 0.08 0.20 0.80 -0.75 4.34 4.67 1aorA1 ARG 76 HB2 0.01 0.13 -0.37 -0.04 1.90 1.62 1aorA1 ARG 76 HB3 -0.03 0.01 -0.11 -0.04 1.80 1.64 1aorA1 ARG 76 HG2 -0.00 -0.05 -0.16 -0.04 1.67 1.41 1aorA1 ARG 76 HG3 -0.05 -0.04 -0.51 -0.04 1.67 1.03 1aorA1 ARG 76 HD2 -0.08 0.00 -0.20 -0.04 3.22 2.90 1aorA1 ARG 76 HD3 -0.02 0.25 -0.24 -0.04 3.22 3.17 1aorA1 TYR 77 H -0.06 0.46 0.41 -0.55 8.29 8.55 1aorA1 TYR 77 HA 0.02 0.19 0.80 -0.75 4.56 4.82 1aorA1 TYR 77 HB2 0.06 0.14 -0.19 -0.04 3.06 3.03 1aorA1 TYR 77 HB3 0.05 -0.05 -0.24 -0.04 2.98 2.70 1aorA1 TYR 77 HD2 0.10 0.09 -0.16 -0.04 7.15 7.13 1aorA1 TYR 77 HE2 0.08 0.00 -0.20 -0.04 6.85 6.69 1aorA1 ASN 78 H 0.16 0.70 0.34 -0.55 8.53 9.18 1aorA1 ASN 78 HA -0.17 0.26 1.12 -0.75 4.76 5.22 1aorA1 ASN 78 HB2 0.01 0.00 -0.03 -0.04 2.88 2.82 1aorA1 ASN 78 HB3 -0.03 0.03 -0.09 -0.04 2.79 2.65 1aorA1 ASN 78 HD21 -0.01 0.14 -0.13 -0.04 7.03 6.99 1aorA1 ASN 78 HD22 0.02 0.03 -0.09 -0.04 7.74 7.66 1aorA1 VAL 79 H -0.06 0.51 0.37 -0.55 8.24 8.51 1aorA1 VAL 79 HA 0.06 0.34 1.02 -0.75 4.13 4.80 1aorA1 VAL 79 HB -0.02 -0.12 0.18 -0.04 2.12 2.12 1aorA1 VAL 79 HG13 0.01 0.01 -0.15 -0.04 0.97 0.81 1aorA1 VAL 79 HG23 0.09 -0.01 -0.12 -0.04 0.95 0.87 1aorA1 VAL 80 H -0.03 0.69 0.35 -0.55 8.24 8.71 1aorA1 VAL 80 HA -0.07 0.33 1.08 -0.75 4.13 4.72 1aorA1 VAL 80 HB -0.10 -0.03 0.07 -0.04 2.12 2.02 1aorA1 VAL 80 HG13 -0.19 0.04 -0.09 -0.04 0.97 0.70 1aorA1 VAL 80 HG23 -0.07 -0.04 -0.14 -0.04 0.95 0.66 1aorA1 THR 81 H -0.10 0.55 0.35 -0.55 8.28 8.53 1aorA1 THR 81 HA -0.10 0.15 0.47 -0.75 4.39 4.16 1aorA1 THR 81 HB -0.04 -0.02 -0.02 -0.04 4.32 4.20 1aorA1 THR 81 HG23 -0.02 -0.02 -0.34 -0.04 1.22 0.79 1aorA1 LYS 82 H -0.02 0.21 0.14 -0.55 8.42 8.19 1aorA1 LYS 82 HA 0.03 0.10 0.59 -0.75 4.32 4.29 1aorA1 LYS 82 HB2 0.18 -0.04 -0.01 -0.04 1.87 1.96 1aorA1 LYS 82 HB3 0.05 -0.02 0.03 -0.04 1.79 1.81 1aorA1 LYS 82 HG2 0.03 0.02 -0.33 -0.04 1.46 1.14 1aorA1 LYS 82 HG3 0.20 -0.02 -0.23 -0.04 1.46 1.36 1aorA1 LYS 82 HD2 0.09 -0.05 -0.13 -0.04 1.69 1.56 1aorA1 LYS 82 HD3 0.02 -0.03 -0.17 -0.04 1.68 1.46 1aorA1 LYS 82 HE2 -0.07 -0.14 -0.01 -0.04 2.99 2.74 1aorA1 LYS 82 HE3 -0.03 0.09 0.05 -0.04 2.99 3.05 1aorA1 SER 83 H 0.03 0.81 0.22 -0.55 8.46 8.97 1aorA1 SER 83 HA 0.00 0.17 0.53 -0.75 4.49 4.44 1aorA1 SER 83 HB2 0.02 -0.03 0.10 -0.04 3.95 4.00 1aorA1 SER 83 HB3 0.03 0.03 0.19 -0.04 3.93 4.15 1aorA1 PRO 84 HA -0.02 0.10 0.47 -0.51 4.44 4.47 1aorA1 PRO 84 HB2 -0.00 0.02 -0.01 -0.04 2.28 2.25 1aorA1 PRO 84 HB3 -0.01 0.03 0.01 -0.04 2.02 2.01 1aorA1 PRO 84 HG2 -0.00 0.02 0.02 -0.04 2.03 2.02 1aorA1 PRO 84 HG3 -0.00 0.13 -0.08 -0.04 2.03 2.03 1aorA1 PRO 84 HD2 0.01 0.15 0.41 -0.04 3.68 4.21 1aorA1 PRO 84 HD3 0.00 0.19 0.21 -0.04 3.65 4.01 1aorA1 LEU 85 H 0.02 0.17 -0.06 -0.55 8.37 7.96 1aorA1 LEU 85 HA 0.04 0.15 0.61 -0.75 4.35 4.39 1aorA1 LEU 85 HB2 0.09 0.24 0.04 -0.04 1.64 1.97 1aorA1 LEU 85 HB3 0.06 -0.10 0.08 -0.04 1.64 1.64 1aorA1 LEU 85 HG 0.07 0.12 -0.29 -0.04 1.64 1.50 1aorA1 LEU 85 HD13 0.14 -0.02 -0.00 -0.04 0.93 1.00 1aorA1 LEU 85 HD23 0.11 -0.07 0.01 -0.04 0.89 0.90 1aorA1 THR 86 H 0.01 -0.02 -0.04 -0.55 8.28 7.68 1aorA1 THR 86 HA -0.03 0.22 0.79 -0.75 4.39 4.61 1aorA1 THR 86 HB 0.18 0.13 0.12 -0.04 4.32 4.72 1aorA1 THR 86 HG23 0.07 -0.00 -0.05 -0.04 1.22 1.20 1aorA1 GLY 87 H -0.09 0.27 -0.06 -0.55 8.43 8.01 1aorA1 GLY 87 HA2 -0.17 0.12 0.33 -0.51 4.01 3.78 1aorA1 GLY 87 HA3 -0.40 0.10 0.53 -0.51 4.01 3.73 1aorA1 PHE 88 H -0.04 -0.08 -0.25 -0.55 8.34 7.42 1aorA1 PHE 88 HA 0.10 0.27 0.86 -0.75 4.62 5.09 1aorA1 PHE 88 HB2 0.01 0.01 -0.01 -0.04 3.15 3.11 1aorA1 PHE 88 HB3 0.03 -0.08 0.20 -0.04 3.06 3.17 1aorA1 PHE 88 HD2 -0.00 -0.01 -0.03 -0.04 7.28 7.20 1aorA1 PHE 88 HE2 -0.04 -0.04 -0.15 -0.04 7.38 7.12 1aorA1 PHE 88 HZ -0.03 -0.08 -0.12 -0.04 7.32 7.05 1aorA1 ILE 89 H 0.28 0.14 0.16 -0.55 8.25 8.28 1aorA1 ILE 89 HA -0.12 0.13 0.50 -0.75 4.18 3.94 1aorA1 ILE 89 HB -0.28 0.04 0.10 -0.04 1.89 1.71 1aorA1 ILE 89 HG12 -0.33 -0.06 -0.06 -0.04 1.49 1.00 1aorA1 ILE 89 HG13 -0.23 -0.02 -0.11 -0.04 1.21 0.81 1aorA1 ILE 89 HG23 -0.10 -0.02 -0.08 -0.04 0.93 0.69 1aorA1 ILE 89 HD13 -0.74 0.02 -0.07 -0.04 0.88 0.05 1aorA1 THR 90 H -0.11 0.51 0.35 -0.55 8.28 8.48 1aorA1 THR 90 HA -0.03 0.07 0.63 -0.75 4.39 4.31 1aorA1 THR 90 HB 0.01 0.10 -0.04 -0.04 4.32 4.35 1aorA1 THR 90 HG23 -0.02 0.05 -0.13 -0.04 1.22 1.08 1aorA1 MET 91 H -0.04 0.20 0.09 -0.55 8.47 8.18 1aorA1 MET 91 HA -0.06 0.35 0.92 -0.75 4.52 4.98 1aorA1 MET 91 HB2 -0.04 -0.02 0.03 -0.04 2.15 2.07 1aorA1 MET 91 HB3 -0.08 0.07 -0.01 -0.04 2.03 1.97 1aorA1 MET 91 HG2 -0.02 -0.08 0.07 -0.04 2.63 2.56 1aorA1 MET 91 HG3 -0.02 0.02 -0.02 -0.04 2.56 2.50 1aorA1 MET 91 HE3 -0.14 0.02 -0.20 -0.04 2.10 1.74 1aorA1 ALA 92 H -0.05 0.79 0.32 -0.55 8.40 8.92 1aorA1 ALA 92 HA -0.04 0.04 0.98 -0.75 4.34 4.57 1aorA1 ALA 92 HB3 -0.04 0.00 0.02 -0.04 1.41 1.35 1aorA1 ASN 93 H -0.07 0.08 0.23 -0.55 8.53 8.22 1aorA1 ASN 93 HA -0.20 0.37 0.98 -0.75 4.76 5.15 1aorA1 ASN 93 HB2 -0.08 0.01 0.04 -0.04 2.88 2.81 1aorA1 ASN 93 HB3 -0.10 -0.11 0.12 -0.04 2.79 2.65 1aorA1 ASN 93 HD21 -0.06 0.08 -0.07 -0.04 7.03 6.94 1aorA1 ASN 93 HD22 -0.06 -0.03 -0.07 -0.04 7.74 7.54 1aorA1 SER 94 H -0.40 0.66 0.40 -0.55 8.46 8.58 1aorA1 SER 94 HA -0.12 0.08 0.71 -0.75 4.49 4.40 1aorA1 SER 94 HB2 -0.28 0.02 -0.54 -0.04 3.95 3.11 1aorA1 SER 94 HB3 -0.68 0.03 -0.14 -0.04 3.93 3.10 1aorA1 GLY 95 H -0.00 0.04 0.05 -0.55 8.43 7.97 1aorA1 GLY 95 HA2 0.04 0.32 0.77 -0.51 4.01 4.63 1aorA1 GLY 95 HA3 0.02 -0.09 0.38 -0.51 4.01 3.81 1aorA1 GLY 96 H 0.02 0.07 0.19 -0.55 8.43 8.17 1aorA1 GLY 96 HA2 0.12 0.10 0.40 -0.51 4.01 4.12 1aorA1 GLY 96 HA3 0.18 0.08 0.74 -0.51 4.01 4.50 1aorA1 TYR 97 H 0.31 0.02 0.24 -0.55 8.29 8.30 1aorA1 TYR 97 HA 0.11 0.18 0.92 -0.75 4.56 5.02 1aorA1 TYR 97 HB2 0.13 0.01 0.04 -0.04 3.06 3.20 1aorA1 TYR 97 HB3 0.11 0.08 0.10 -0.04 2.98 3.22 1aorA1 TYR 97 HD2 0.21 -0.04 -0.06 -0.04 7.15 7.22 1aorA1 TYR 97 HE2 0.19 0.05 -0.03 -0.04 6.85 7.02 1aorA1 PHE 98 H 0.32 0.02 0.13 -0.55 8.34 8.26 1aorA1 PHE 98 HA -0.00 0.12 0.39 -0.75 4.62 4.38 1aorA1 PHE 98 HB2 0.03 -0.03 -0.01 -0.04 3.15 3.10 1aorA1 PHE 98 HB3 -0.01 0.02 0.03 -0.04 3.06 3.06 1aorA1 PHE 98 HD2 -0.52 -0.03 -0.38 -0.04 7.28 6.31 1aorA1 PHE 98 HE2 -0.23 0.10 -0.16 -0.04 7.38 7.05 1aorA1 PHE 98 HZ -0.09 0.04 -0.14 -0.04 7.32 7.08 1aorA1 GLY 99 H 0.15 0.15 -0.24 -0.55 8.43 7.94 1aorA1 GLY 99 HA2 -0.29 0.06 0.12 -0.51 4.01 3.39 1aorA1 GLY 99 HA3 0.05 0.16 0.01 -0.51 4.01 3.72 1aorA1 ALA 100 H -0.24 0.08 -0.38 -0.55 8.40 7.32 1aorA1 ALA 100 HA -0.56 0.13 0.33 -0.75 4.34 3.49 1aorA1 ALA 100 HB3 -0.96 0.03 0.11 -0.04 1.41 0.55 1aorA1 GLU 101 H -0.32 0.42 -0.13 -0.55 8.60 8.03 1aorA1 GLU 101 HA -0.12 0.03 0.32 -0.75 4.29 3.77 1aorA1 GLU 101 HB2 -0.05 0.09 0.15 -0.04 2.09 2.24 1aorA1 GLU 101 HB3 -0.26 0.06 0.04 -0.04 1.99 1.78 1aorA1 GLU 101 HG2 0.03 0.12 0.00 -0.04 2.34 2.46 1aorA1 GLU 101 HG3 -0.00 -0.15 -0.29 -0.04 2.34 1.86 1aorA1 LEU 102 H -0.47 0.48 -0.30 -0.55 8.37 7.54 1aorA1 LEU 102 HA -0.19 -0.01 0.31 -0.75 4.35 3.70 1aorA1 LEU 102 HB2 -0.63 -0.05 -0.08 -0.04 1.64 0.84 1aorA1 LEU 102 HB3 -0.31 0.16 -0.02 -0.04 1.64 1.43 1aorA1 LEU 102 HG -0.01 0.16 -0.37 -0.04 1.64 1.38 1aorA1 LEU 102 HD13 -0.09 -0.02 -0.14 -0.04 0.93 0.64 1aorA1 LEU 102 HD23 -0.07 -0.03 -0.30 -0.04 0.89 0.45 1aorA1 LYS 103 H -0.25 0.31 -0.30 -0.55 8.42 7.63 1aorA1 LYS 103 HA 0.25 0.20 0.50 -0.75 4.32 4.51 1aorA1 LYS 103 HB2 -0.26 0.05 0.13 -0.04 1.87 1.74 1aorA1 LYS 103 HB3 0.16 -0.00 0.02 -0.04 1.79 1.92 1aorA1 LYS 103 HG2 -0.03 -0.05 0.04 -0.04 1.46 1.37 1aorA1 LYS 103 HG3 -0.03 0.24 -0.03 -0.04 1.46 1.60 1aorA1 LYS 103 HD2 0.33 0.14 0.04 -0.04 1.69 2.16 1aorA1 LYS 103 HD3 0.13 -0.13 -0.00 -0.04 1.68 1.64 1aorA1 LYS 103 HE2 0.03 -0.06 0.01 -0.04 2.99 2.93 1aorA1 LYS 103 HE3 0.04 -0.20 -0.01 -0.04 2.99 2.78 1aorA1 PHE 104 H -0.27 0.51 -0.13 -0.55 8.34 7.89 1aorA1 PHE 104 HA 0.15 0.13 0.26 -0.75 4.62 4.41 1aorA1 PHE 104 HB2 -0.01 0.05 0.04 -0.04 3.15 3.19 1aorA1 PHE 104 HB3 0.02 -0.10 -0.26 -0.04 3.06 2.68 1aorA1 PHE 104 HD2 0.04 -0.03 -0.10 -0.04 7.28 7.15 1aorA1 PHE 104 HE2 -0.01 0.06 0.03 -0.04 7.38 7.41 1aorA1 PHE 104 HZ -0.15 -0.06 -0.01 -0.04 7.32 7.06 1aorA1 ALA 105 H 0.02 0.42 -0.49 -0.55 8.40 7.80 1aorA1 ALA 105 HA -0.06 -0.14 0.69 -0.75 4.34 4.08 1aorA1 ALA 105 HB3 0.06 0.05 0.02 -0.04 1.41 1.50 1aorA1 GLY 106 H -0.27 0.38 -0.57 -0.55 8.43 7.42 1aorA1 GLY 106 HA2 -2.43 0.09 0.21 -0.51 4.01 1.37 1aorA1 GLY 106 HA3 -1.32 0.07 0.62 -0.51 4.01 2.86 1aorA1 TYR 107 H -0.22 0.43 0.09 -0.55 8.29 8.04 1aorA1 TYR 107 HA -0.10 0.18 0.88 -0.75 4.56 4.76 1aorA1 TYR 107 HB2 -0.07 0.01 -0.10 -0.04 3.06 2.86 1aorA1 TYR 107 HB3 0.01 -0.07 0.05 -0.04 2.98 2.93 1aorA1 TYR 107 HD2 -0.12 -0.05 -0.22 -0.04 7.15 6.72 1aorA1 TYR 107 HE2 -0.13 0.05 -0.11 -0.04 6.85 6.61 1aorA1 ASP 108 H 0.33 0.59 0.38 -0.55 8.40 9.15 1aorA1 ASP 108 HA 0.25 0.21 0.87 -0.75 4.63 5.20 1aorA1 ASP 108 HB2 0.39 0.09 0.11 -0.04 2.71 3.26 1aorA1 ASP 108 HB3 0.25 -0.01 0.03 -0.04 2.70 2.93 1aorA1 ALA 109 H 0.26 0.17 0.31 -0.55 8.40 8.60 1aorA1 ALA 109 HA 0.07 0.22 0.78 -0.75 4.34 4.66 1aorA1 ALA 109 HB3 -0.03 0.00 -0.08 -0.04 1.41 1.26 1aorA1 ILE 110 H 0.03 0.60 0.29 -0.55 8.25 8.62 1aorA1 ILE 110 HA 0.05 0.19 0.82 -0.75 4.18 4.49 1aorA1 ILE 110 HB 0.03 -0.06 0.12 -0.04 1.89 1.94 1aorA1 ILE 110 HG12 -0.08 0.05 -0.11 -0.04 1.49 1.31 1aorA1 ILE 110 HG13 0.01 -0.06 -0.43 -0.04 1.21 0.68 1aorA1 ILE 110 HG23 -0.01 -0.00 -0.18 -0.04 0.93 0.70 1aorA1 ILE 110 HD13 0.00 -0.01 -0.14 -0.04 0.88 0.70 1aorA1 VAL 111 H 0.08 0.74 0.28 -0.55 8.24 8.79 1aorA1 VAL 111 HA -0.02 0.25 1.00 -0.75 4.13 4.60 1aorA1 VAL 111 HB 0.10 -0.04 0.21 -0.04 2.12 2.35 1aorA1 VAL 111 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.74 1aorA1 VAL 111 HG23 -0.17 -0.01 -0.16 -0.04 0.95 0.57 1aorA1 VAL 112 H -0.00 0.73 0.29 -0.55 8.24 8.70 1aorA1 VAL 112 HA 0.01 0.15 1.05 -0.75 4.13 4.58 1aorA1 VAL 112 HB 0.01 -0.02 0.13 -0.04 2.12 2.20 1aorA1 VAL 112 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 1aorA1 VAL 112 HG23 0.02 -0.02 -0.13 -0.04 0.95 0.78 1aorA1 GLU 113 H 0.00 0.67 0.45 -0.55 8.60 9.17 1aorA1 GLU 113 HA -0.00 0.36 0.99 -0.75 4.29 4.88 1aorA1 GLU 113 HB2 0.00 -0.12 0.04 -0.04 2.09 1.97 1aorA1 GLU 113 HB3 -0.00 0.03 0.09 -0.04 1.99 2.07 1aorA1 GLU 113 HG2 -0.00 0.10 -0.19 -0.04 2.34 2.21 1aorA1 GLU 113 HG3 0.01 -0.07 -0.44 -0.04 2.34 1.80 1aorA1 GLY 114 H -0.01 0.47 0.27 -0.55 8.43 8.61 1aorA1 GLY 114 HA2 -0.01 0.12 0.41 -0.51 4.01 4.02 1aorA1 GLY 114 HA3 -0.01 -0.27 0.50 -0.51 4.01 3.73 1aorA1 LYS 115 H -0.02 0.09 0.10 -0.55 8.42 8.04 1aorA1 LYS 115 HA -0.01 0.16 0.63 -0.75 4.32 4.34 1aorA1 LYS 115 HB2 -0.01 0.18 -0.06 -0.04 1.87 1.94 1aorA1 LYS 115 HB3 -0.02 -0.17 -0.05 -0.04 1.79 1.51 1aorA1 LYS 115 HG2 -0.04 0.09 -0.47 -0.04 1.46 1.00 1aorA1 LYS 115 HG3 -0.03 -0.02 -0.15 -0.04 1.46 1.22 1aorA1 LYS 115 HD2 -0.01 0.24 0.05 -0.04 1.69 1.93 1aorA1 LYS 115 HD3 -0.02 -0.18 -0.05 -0.04 1.68 1.39 1aorA1 LYS 115 HE2 -0.04 -0.06 -0.08 -0.04 2.99 2.77 1aorA1 LYS 115 HE3 -0.04 0.04 -0.14 -0.04 2.99 2.81 1aorA1 ALA 116 H -0.03 0.59 0.07 -0.55 8.40 8.48 1aorA1 ALA 116 HA -0.04 0.25 0.52 -0.75 4.34 4.31 1aorA1 ALA 116 HB3 -0.06 -0.02 0.08 -0.04 1.41 1.36 1aorA1 GLU 117 H -0.06 0.12 0.19 -0.55 8.60 8.31 1aorA1 GLU 117 HA -0.06 0.10 0.43 -0.75 4.29 4.00 1aorA1 GLU 117 HB2 -0.05 0.03 0.19 -0.04 2.09 2.22 1aorA1 GLU 117 HB3 -0.06 -0.04 -0.00 -0.04 1.99 1.85 1aorA1 GLU 117 HG2 -0.04 -0.05 0.05 -0.04 2.34 2.27 1aorA1 GLU 117 HG3 -0.05 -0.02 0.07 -0.04 2.34 2.30 1aorA1 LYS 118 H -0.11 0.12 -0.09 -0.55 8.42 7.79 1aorA1 LYS 118 HA -0.23 0.21 0.68 -0.75 4.32 4.23 1aorA1 LYS 118 HB2 -0.10 -0.10 -0.07 -0.04 1.87 1.57 1aorA1 LYS 118 HB3 -0.13 0.01 -0.02 -0.04 1.79 1.61 1aorA1 LYS 118 HG2 -0.10 -0.07 0.04 -0.04 1.46 1.28 1aorA1 LYS 118 HG3 -0.16 0.10 0.13 -0.04 1.46 1.49 1aorA1 LYS 118 HD2 -0.08 0.01 -0.32 -0.04 1.69 1.25 1aorA1 LYS 118 HD3 -0.06 -0.07 -0.06 -0.04 1.68 1.44 1aorA1 LYS 118 HE2 -0.05 -0.06 -0.01 -0.04 2.99 2.83 1aorA1 LYS 118 HE3 -0.07 -0.04 0.02 -0.04 2.99 2.86 1aorA1 PRO 119 HA -0.41 0.44 0.55 -0.51 4.44 4.51 1aorA1 PRO 119 HB2 -0.21 -0.23 -0.28 -0.04 2.28 1.53 1aorA1 PRO 119 HB3 -0.37 0.06 -0.02 -0.04 2.02 1.64 1aorA1 PRO 119 HG2 -1.05 0.05 0.06 -0.04 2.03 1.05 1aorA1 PRO 119 HG3 -1.99 0.13 0.06 -0.04 2.03 0.19 1aorA1 PRO 119 HD2 -0.32 -0.01 0.19 -0.04 3.68 3.50 1aorA1 PRO 119 HD3 -0.49 0.20 0.21 -0.04 3.65 3.52 1aorA1 VAL 120 H -0.02 0.64 0.50 -0.55 8.24 8.81 1aorA1 VAL 120 HA 0.03 -0.02 0.94 -0.75 4.13 4.34 1aorA1 VAL 120 HB -0.04 0.05 0.09 -0.04 2.12 2.19 1aorA1 VAL 120 HG13 -0.05 0.03 -0.23 -0.04 0.97 0.68 1aorA1 VAL 120 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.85 1aorA1 TYR 121 H -0.05 0.76 0.34 -0.55 8.29 8.79 1aorA1 TYR 121 HA 0.05 0.11 0.76 -0.75 4.56 4.72 1aorA1 TYR 121 HB2 0.05 0.02 0.03 -0.04 3.06 3.12 1aorA1 TYR 121 HB3 0.04 -0.05 -0.10 -0.04 2.98 2.82 1aorA1 TYR 121 HD2 0.05 0.03 -0.39 -0.04 7.15 6.81 1aorA1 TYR 121 HE2 0.03 0.05 -0.13 -0.04 6.85 6.77 1aorA1 ILE 122 H 0.18 0.58 0.38 -0.55 8.25 8.84 1aorA1 ILE 122 HA -0.02 0.20 1.07 -0.75 4.18 4.68 1aorA1 ILE 122 HB 0.08 -0.06 0.19 -0.04 1.89 2.05 1aorA1 ILE 122 HG12 -0.01 0.02 -0.08 -0.04 1.49 1.38 1aorA1 ILE 122 HG13 0.04 -0.01 -0.06 -0.04 1.21 1.14 1aorA1 ILE 122 HG23 -0.03 0.00 -0.18 -0.04 0.93 0.68 1aorA1 ILE 122 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.76 1aorA1 TYR 123 H 0.04 0.85 0.42 -0.55 8.29 9.04 1aorA1 TYR 123 HA 0.11 0.23 1.07 -0.75 4.56 5.21 1aorA1 TYR 123 HB2 0.06 -0.04 -0.06 -0.04 3.06 2.98 1aorA1 TYR 123 HB3 -0.04 -0.01 0.13 -0.04 2.98 3.02 1aorA1 TYR 123 HD2 0.18 -0.01 -0.05 -0.04 7.15 7.22 1aorA1 TYR 123 HE2 0.14 -0.03 -0.14 -0.04 6.85 6.77 1aorA1 ILE 124 H -0.20 0.73 0.39 -0.55 8.25 8.61 1aorA1 ILE 124 HA -0.33 0.44 1.12 -0.75 4.18 4.64 1aorA1 ILE 124 HB -0.12 -0.11 0.12 -0.04 1.89 1.73 1aorA1 ILE 124 HG12 -0.22 0.05 -0.15 -0.04 1.49 1.13 1aorA1 ILE 124 HG13 -0.10 -0.11 -0.52 -0.04 1.21 0.43 1aorA1 ILE 124 HG23 -0.09 -0.01 -0.16 -0.04 0.93 0.63 1aorA1 ILE 124 HD13 -0.19 -0.01 -0.16 -0.04 0.88 0.48 1aorA1 LYS 125 H -0.19 0.70 0.05 -0.55 8.42 8.43 1aorA1 LYS 125 HA -0.09 0.27 0.86 -0.75 4.32 4.61 1aorA1 LYS 125 HB2 -0.26 0.01 -0.12 -0.04 1.87 1.45 1aorA1 LYS 125 HB3 0.00 -0.05 0.17 -0.04 1.79 1.87 1aorA1 LYS 125 HG2 0.01 -0.03 -0.12 -0.04 1.46 1.28 1aorA1 LYS 125 HG3 0.05 -0.01 -0.02 -0.04 1.46 1.43 1aorA1 LYS 125 HD2 0.16 0.04 -0.04 -0.04 1.69 1.80 1aorA1 LYS 125 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.63 1aorA1 LYS 125 HE2 0.04 0.00 -0.03 -0.04 2.99 2.95 1aorA1 LYS 125 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 1aorA1 ASP 126 H -0.01 0.38 0.22 -0.55 8.40 8.45 1aorA1 ASP 126 HA -0.07 0.17 0.54 -0.75 4.63 4.52 1aorA1 ASP 126 HB2 -0.02 0.12 0.05 -0.04 2.71 2.82 1aorA1 ASP 126 HB3 -0.07 0.00 0.29 -0.04 2.70 2.87 1aorA1 GLU 127 H -0.02 0.09 0.29 -0.55 8.60 8.41 1aorA1 GLU 127 HA 0.06 0.12 0.29 -0.75 4.29 4.01 1aorA1 GLU 127 HB2 0.02 -0.00 -0.01 -0.04 2.09 2.05 1aorA1 GLU 127 HB3 -0.01 0.00 0.12 -0.04 1.99 2.06 1aorA1 GLU 127 HG2 -0.03 -0.03 0.20 -0.04 2.34 2.44 1aorA1 GLU 127 HG3 -0.03 -0.01 0.07 -0.04 2.34 2.33 1aorA1 HIS 128 H 0.08 0.52 -0.22 -0.55 8.41 8.26 1aorA1 HIS 128 HA -0.03 0.08 0.73 -0.75 4.63 4.66 1aorA1 HIS 128 HB2 -0.02 -0.04 0.07 -0.04 3.26 3.24 1aorA1 HIS 128 HB3 -0.07 0.08 0.18 -0.04 3.20 3.35 1aorA1 HIS 128 HD2 -0.09 -0.04 -0.17 -0.04 6.97 6.62 1aorA1 HIS 128 HE1 0.04 -0.01 -0.10 -0.04 7.75 7.64 1aorA1 ILE 129 H -0.24 0.24 0.22 -0.55 8.25 7.92 1aorA1 ILE 129 HA -0.30 0.28 1.00 -0.75 4.18 4.41 1aorA1 ILE 129 HB -0.16 -0.03 0.09 -0.04 1.89 1.76 1aorA1 ILE 129 HG12 -0.27 0.02 -0.21 -0.04 1.49 1.00 1aorA1 ILE 129 HG13 -0.11 0.08 -0.36 -0.04 1.21 0.78 1aorA1 ILE 129 HG23 -0.17 -0.02 -0.16 -0.04 0.93 0.54 1aorA1 ILE 129 HD13 -0.21 -0.02 -0.10 -0.04 0.88 0.51 1aorA1 GLU 130 H -0.21 0.74 0.34 -0.55 8.60 8.93 1aorA1 GLU 130 HA -0.13 0.13 0.91 -0.75 4.29 4.45 1aorA1 GLU 130 HB2 -0.32 0.01 -0.29 -0.04 2.09 1.45 1aorA1 GLU 130 HB3 0.05 -0.01 0.02 -0.04 1.99 2.00 1aorA1 GLU 130 HG2 -0.03 0.03 -0.35 -0.04 2.34 1.95 1aorA1 GLU 130 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 1aorA1 ILE 131 H -0.07 0.21 0.16 -0.55 8.25 8.00 1aorA1 ILE 131 HA -0.10 0.16 0.94 -0.75 4.18 4.43 1aorA1 ILE 131 HB -0.06 0.00 0.19 -0.04 1.89 1.99 1aorA1 ILE 131 HG12 -0.05 0.00 -0.09 -0.04 1.49 1.31 1aorA1 ILE 131 HG13 -0.06 -0.06 -0.11 -0.04 1.21 0.94 1aorA1 ILE 131 HG23 -0.05 0.00 -0.13 -0.04 0.93 0.71 1aorA1 ILE 131 HD13 -0.04 0.02 -0.11 -0.04 0.88 0.72 1aorA1 ARG 132 H -0.33 0.70 0.37 -0.55 8.46 8.64 1aorA1 ARG 132 HA -0.13 0.17 0.98 -0.75 4.34 4.60 1aorA1 ARG 132 HB2 -1.16 0.01 -0.00 -0.04 1.90 0.70 1aorA1 ARG 132 HB3 -0.24 -0.01 0.08 -0.04 1.80 1.58 1aorA1 ARG 132 HG2 -0.11 0.02 -0.19 -0.04 1.67 1.35 1aorA1 ARG 132 HG3 -0.22 -0.02 -0.36 -0.04 1.67 1.03 1aorA1 ARG 132 HD2 -0.02 -0.00 -0.11 -0.04 3.22 3.04 1aorA1 ARG 132 HD3 -0.43 -0.01 -0.11 -0.04 3.22 2.63 1aorA1 ASP 133 H -0.02 0.12 0.18 -0.55 8.40 8.13 1aorA1 ASP 133 HA 0.02 0.22 0.66 -0.75 4.63 4.77 1aorA1 ASP 133 HB2 0.02 0.06 0.14 -0.04 2.71 2.90 1aorA1 ASP 133 HB3 0.09 -0.01 0.15 -0.04 2.70 2.89 1aorA1 ALA 134 H 0.06 0.79 0.20 -0.55 8.40 8.91 1aorA1 ALA 134 HA -0.06 0.16 0.77 -0.75 4.34 4.45 1aorA1 ALA 134 HB3 0.20 0.01 -0.29 -0.04 1.41 1.30 1aorA1 SER 135 H 0.13 0.16 0.03 -0.55 8.46 8.23 1aorA1 SER 135 HA -0.01 0.12 0.41 -0.75 4.49 4.26 1aorA1 SER 135 HB2 0.12 -0.03 0.05 -0.04 3.95 4.05 1aorA1 SER 135 HB3 0.03 0.06 0.10 -0.04 3.93 4.08 1aorA1 HIS 136 H 0.12 -0.01 -0.51 -0.55 8.41 7.47 1aorA1 HIS 136 HA 0.07 0.24 0.68 -0.75 4.63 4.86 1aorA1 HIS 136 HB2 0.04 0.03 -0.02 -0.04 3.26 3.27 1aorA1 HIS 136 HB3 0.04 -0.00 -0.04 -0.04 3.20 3.15 1aorA1 HIS 136 HD2 0.03 0.01 -0.16 -0.04 6.97 6.80 1aorA1 HIS 136 HE1 0.12 0.34 -0.09 -0.04 7.75 8.08 1aorA1 ILE 137 H -0.30 0.17 -0.20 -0.55 8.25 7.37 1aorA1 ILE 137 HA -0.08 0.12 0.65 -0.75 4.18 4.12 1aorA1 ILE 137 HB -0.06 0.05 -0.10 -0.04 1.89 1.74 1aorA1 ILE 137 HG12 -0.59 -0.15 0.04 -0.04 1.49 0.75 1aorA1 ILE 137 HG13 -0.24 0.01 -0.03 -0.04 1.21 0.91 1aorA1 ILE 137 HG23 -0.13 -0.01 -0.00 -0.04 0.93 0.74 1aorA1 ILE 137 HD13 -0.28 0.02 -0.14 -0.04 0.88 0.44 1aorA1 TRP 138 H 0.21 0.39 -0.06 -0.55 7.97 7.96 1aorA1 TRP 138 HA -0.05 -0.04 0.34 -0.75 4.62 4.11 1aorA1 TRP 138 HB2 -0.03 0.04 0.09 -0.04 3.23 3.29 1aorA1 TRP 138 HB3 -0.02 0.09 0.08 -0.04 3.23 3.33 1aorA1 TRP 138 HD1 -0.02 -0.01 -0.13 -0.04 7.22 7.03 1aorA1 TRP 138 HE1 -0.02 0.06 -0.04 -0.04 10.20 10.16 1aorA1 TRP 138 HE3 -0.03 -0.07 -0.06 -0.04 7.59 7.39 1aorA1 TRP 138 HZ2 -0.02 0.19 0.05 -0.04 7.44 7.62 1aorA1 TRP 138 HZ3 -0.02 -0.03 -0.50 -0.04 7.13 6.55 1aorA1 TRP 138 HH2 -0.02 0.15 -0.03 -0.04 7.19 7.25 1aorA1 GLY 139 H -0.44 0.13 0.15 -0.55 8.43 7.72 1aorA1 GLY 139 HA2 -0.27 -0.02 0.30 -0.51 4.01 3.51 1aorA1 GLY 139 HA3 -0.07 0.18 0.74 -0.51 4.01 4.36 1aorA1 LYS 140 H -0.11 0.54 0.04 -0.55 8.42 8.34 1aorA1 LYS 140 HA -0.07 0.08 0.77 -0.75 4.32 4.34 1aorA1 LYS 140 HB2 -0.07 0.13 0.08 -0.04 1.87 1.97 1aorA1 LYS 140 HB3 -0.06 -0.17 0.03 -0.04 1.79 1.55 1aorA1 LYS 140 HG2 -0.03 -0.07 -0.06 -0.04 1.46 1.27 1aorA1 LYS 140 HG3 -0.02 0.14 -0.20 -0.04 1.46 1.34 1aorA1 LYS 140 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 1aorA1 LYS 140 HD3 -0.03 -0.14 -0.11 -0.04 1.68 1.37 1aorA1 LYS 140 HE2 0.01 -0.09 -0.03 -0.04 2.99 2.83 1aorA1 LYS 140 HE3 0.02 0.16 -0.01 -0.04 2.99 3.12 1aorA1 LYS 141 H -0.07 0.06 0.18 -0.55 8.42 8.03 1aorA1 LYS 141 HA -0.12 0.23 0.61 -0.75 4.32 4.29 1aorA1 LYS 141 HB2 -0.07 -0.06 0.15 -0.04 1.87 1.85 1aorA1 LYS 141 HB3 -0.10 -0.12 0.11 -0.04 1.79 1.64 1aorA1 LYS 141 HG2 -0.10 -0.09 -0.17 -0.04 1.46 1.06 1aorA1 LYS 141 HG3 -0.10 0.08 -0.01 -0.04 1.46 1.40 1aorA1 LYS 141 HD2 -0.06 0.03 -0.00 -0.04 1.69 1.62 1aorA1 LYS 141 HD3 -0.06 0.03 0.06 -0.04 1.68 1.68 1aorA1 LYS 141 HE2 -0.04 -0.08 0.04 -0.04 2.99 2.87 1aorA1 LYS 141 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.90 1aorA1 VAL 142 H -0.12 0.62 0.33 -0.55 8.24 8.52 1aorA1 VAL 142 HA -0.10 0.11 0.26 -0.75 4.13 3.64 1aorA1 VAL 142 HB -0.16 -0.02 0.17 -0.04 2.12 2.08 1aorA1 VAL 142 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.64 1aorA1 VAL 142 HG23 -0.12 0.09 -0.03 -0.04 0.95 0.85 1aorA1 SER 143 H -0.10 0.13 -0.08 -0.55 8.46 7.86 1aorA1 SER 143 HA -0.05 0.05 0.36 -0.75 4.49 4.10 1aorA1 SER 143 HB2 0.00 0.05 0.02 -0.04 3.95 3.98 1aorA1 SER 143 HB3 -0.04 0.04 0.09 -0.04 3.93 3.98 1aorA1 GLU 144 H -0.05 0.10 -0.22 -0.55 8.60 7.88 1aorA1 GLU 144 HA -0.02 0.04 0.40 -0.75 4.29 3.96 1aorA1 GLU 144 HB2 -0.05 0.09 0.07 -0.04 2.09 2.16 1aorA1 GLU 144 HB3 -0.03 0.05 0.03 -0.04 1.99 1.99 1aorA1 GLU 144 HG2 -0.01 0.03 0.02 -0.04 2.34 2.34 1aorA1 GLU 144 HG3 -0.03 -0.10 0.06 -0.04 2.34 2.23 1aorA1 THR 145 H -0.07 0.70 -0.18 -0.55 8.28 8.18 1aorA1 THR 145 HA -0.09 0.01 0.30 -0.75 4.39 3.86 1aorA1 THR 145 HB -0.09 0.06 0.03 -0.04 4.32 4.28 1aorA1 THR 145 HG23 -0.11 -0.02 -0.20 -0.04 1.22 0.85 1aorA1 GLU 146 H -0.06 0.56 -0.22 -0.55 8.60 8.33 1aorA1 GLU 146 HA -0.05 0.00 0.35 -0.75 4.29 3.84 1aorA1 GLU 146 HB2 -0.02 0.11 0.12 -0.04 2.09 2.26 1aorA1 GLU 146 HB3 -0.01 -0.03 0.00 -0.04 1.99 1.91 1aorA1 GLU 146 HG2 -0.03 -0.05 -0.06 -0.04 2.34 2.16 1aorA1 GLU 146 HG3 -0.05 0.33 0.02 -0.04 2.34 2.60 1aorA1 ALA 147 H -0.03 0.55 -0.09 -0.55 8.40 8.29 1aorA1 ALA 147 HA -0.00 0.01 0.37 -0.75 4.34 3.96 1aorA1 ALA 147 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1aorA1 THR 148 H -0.03 0.66 -0.15 -0.55 8.28 8.21 1aorA1 THR 148 HA -0.00 0.00 0.37 -0.75 4.39 4.00 1aorA1 THR 148 HB -0.07 0.12 0.11 -0.04 4.32 4.44 1aorA1 THR 148 HG23 0.04 -0.02 -0.15 -0.04 1.22 1.05 1aorA1 ILE 149 H -0.10 0.56 -0.15 -0.55 8.25 8.01 1aorA1 ILE 149 HA -0.14 -0.00 0.33 -0.75 4.18 3.62 1aorA1 ILE 149 HB -0.12 0.09 0.07 -0.04 1.89 1.89 1aorA1 ILE 149 HG12 -0.73 -0.05 -0.06 -0.04 1.49 0.61 1aorA1 ILE 149 HG13 -0.28 0.25 0.05 -0.04 1.21 1.19 1aorA1 ILE 149 HG23 -0.10 -0.02 -0.16 -0.04 0.93 0.61 1aorA1 ILE 149 HD13 -0.40 -0.03 -0.17 -0.04 0.88 0.24 1aorA1 ARG 150 H -0.02 0.55 -0.23 -0.55 8.46 8.20 1aorA1 ARG 150 HA 0.01 0.05 0.42 -0.75 4.34 4.06 1aorA1 ARG 150 HB2 0.00 0.09 0.11 -0.04 1.90 2.07 1aorA1 ARG 150 HB3 0.02 -0.08 -0.07 -0.04 1.80 1.63 1aorA1 ARG 150 HG2 0.04 0.05 0.05 -0.04 1.67 1.77 1aorA1 ARG 150 HG3 0.02 0.06 0.02 -0.04 1.67 1.72 1aorA1 ARG 150 HD2 0.02 -0.07 -0.03 -0.04 3.22 3.09 1aorA1 ARG 150 HD3 0.03 -0.10 0.08 -0.04 3.22 3.19 1aorA1 LYS 151 H -0.00 0.46 -0.23 -0.55 8.42 8.09 1aorA1 LYS 151 HA 0.01 0.01 0.42 -0.75 4.32 4.00 1aorA1 LYS 151 HB2 0.01 0.13 0.14 -0.04 1.87 2.11 1aorA1 LYS 151 HB3 0.01 -0.06 0.02 -0.04 1.79 1.71 1aorA1 LYS 151 HG2 0.01 -0.07 -0.01 -0.04 1.46 1.35 1aorA1 LYS 151 HG3 0.00 0.24 0.06 -0.04 1.46 1.73 1aorA1 LYS 151 HD2 0.01 -0.00 -0.08 -0.04 1.69 1.57 1aorA1 LYS 151 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.57 1aorA1 LYS 151 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1aorA1 LYS 151 HE3 0.01 0.01 -0.09 -0.04 2.99 2.87 1aorA1 GLU 152 H 0.00 0.47 -0.17 -0.55 8.60 8.35 1aorA1 GLU 152 HA 0.01 0.04 0.45 -0.75 4.29 4.04 1aorA1 GLU 152 HB2 0.03 0.07 0.15 -0.04 2.09 2.30 1aorA1 GLU 152 HB3 0.07 -0.03 -0.08 -0.04 1.99 1.91 1aorA1 GLU 152 HG2 0.06 -0.03 -0.00 -0.04 2.34 2.32 1aorA1 GLU 152 HG3 0.07 0.03 -0.02 -0.04 2.34 2.37 1aorA1 VAL 153 H -0.04 0.64 0.03 -0.55 8.24 8.32 1aorA1 VAL 153 HA -0.14 0.08 0.50 -0.75 4.13 3.81 1aorA1 VAL 153 HB -0.31 -0.04 0.07 -0.04 2.12 1.79 1aorA1 VAL 153 HG13 -0.41 0.01 -0.02 -0.04 0.97 0.52 1aorA1 VAL 153 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 1aorA1 GLY 154 H -0.01 0.19 -0.90 -0.55 8.43 7.17 1aorA1 GLY 154 HA2 0.01 0.06 0.22 -0.51 4.01 3.79 1aorA1 GLY 154 HA3 0.01 -0.00 0.31 -0.51 4.01 3.82 1aorA1 SER 155 H 0.02 0.31 -0.20 -0.55 8.46 8.04 1aorA1 SER 155 HA 0.04 0.12 0.93 -0.75 4.49 4.83 1aorA1 SER 155 HB2 0.08 0.17 -0.20 -0.04 3.95 3.97 1aorA1 SER 155 HB3 0.10 0.01 -0.05 -0.04 3.93 3.95 1aorA1 GLU 156 H 0.04 0.19 0.12 -0.55 8.60 8.40 1aorA1 GLU 156 HA 0.03 0.17 0.63 -0.75 4.29 4.37 1aorA1 GLU 156 HB2 0.03 -0.01 0.07 -0.04 2.09 2.13 1aorA1 GLU 156 HB3 0.02 0.01 0.08 -0.04 1.99 2.07 1aorA1 GLU 156 HG2 0.02 0.01 -0.12 -0.04 2.34 2.22 1aorA1 GLU 156 HG3 0.02 -0.00 -0.02 -0.04 2.34 2.30 1aorA1 LYS 157 H 0.06 -0.02 -0.21 -0.55 8.42 7.69 1aorA1 LYS 157 HA 0.05 0.16 0.62 -0.75 4.32 4.40 1aorA1 LYS 157 HB2 0.05 -0.04 0.04 -0.04 1.87 1.88 1aorA1 LYS 157 HB3 0.07 0.01 -0.02 -0.04 1.79 1.80 1aorA1 LYS 157 HG2 0.08 0.00 0.10 -0.04 1.46 1.61 1aorA1 LYS 157 HG3 0.06 -0.01 0.05 -0.04 1.46 1.52 1aorA1 LYS 157 HD2 0.05 -0.01 -0.00 -0.04 1.69 1.69 1aorA1 LYS 157 HD3 0.07 -0.03 -0.03 -0.04 1.68 1.65 1aorA1 LYS 157 HE2 0.12 -0.06 0.06 -0.04 2.99 3.06 1aorA1 LYS 157 HE3 0.06 -0.03 0.03 -0.04 2.99 3.01 1aorA1 VAL 158 H 0.09 0.06 -0.31 -0.55 8.24 7.53 1aorA1 VAL 158 HA 0.13 0.19 0.45 -0.75 4.13 4.14 1aorA1 VAL 158 HB 0.16 -0.03 -0.18 -0.04 2.12 2.03 1aorA1 VAL 158 HG13 0.30 -0.00 -0.21 -0.04 0.97 1.01 1aorA1 VAL 158 HG23 0.09 -0.02 -0.07 -0.04 0.95 0.91 1aorA1 LYS 159 H 0.12 0.59 0.42 -0.55 8.42 8.99 1aorA1 LYS 159 HA 0.15 0.09 0.80 -0.75 4.32 4.61 1aorA1 LYS 159 HB2 0.11 0.01 0.14 -0.04 1.87 2.10 1aorA1 LYS 159 HB3 0.26 -0.20 -0.01 -0.04 1.79 1.80 1aorA1 LYS 159 HG2 0.11 0.19 0.03 -0.04 1.46 1.75 1aorA1 LYS 159 HG3 0.15 -0.00 -0.14 -0.04 1.46 1.42 1aorA1 LYS 159 HD2 0.17 -0.21 -0.01 -0.04 1.69 1.59 1aorA1 LYS 159 HD3 0.11 0.21 -0.11 -0.04 1.68 1.84 1aorA1 LYS 159 HE2 0.14 -0.10 -0.01 -0.04 2.99 2.97 1aorA1 LYS 159 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1aorA1 ILE 160 H 0.15 0.06 0.20 -0.55 8.25 8.11 1aorA1 ILE 160 HA 0.20 0.44 1.29 -0.75 4.18 5.36 1aorA1 ILE 160 HB 0.02 -0.11 0.04 -0.04 1.89 1.80 1aorA1 ILE 160 HG12 0.08 0.05 -0.22 -0.04 1.49 1.36 1aorA1 ILE 160 HG13 0.10 -0.12 -0.72 -0.04 1.21 0.43 1aorA1 ILE 160 HG23 -0.02 0.02 -0.27 -0.04 0.93 0.62 1aorA1 ILE 160 HD13 0.00 0.00 -0.09 -0.04 0.88 0.75 1aorA1 ALA 161 H -0.13 0.68 0.36 -0.55 8.40 8.77 1aorA1 ALA 161 HA -0.29 0.21 0.94 -0.75 4.34 4.45 1aorA1 ALA 161 HB3 -0.99 -0.02 0.02 -0.04 1.41 0.39 1aorA1 SER 162 H -0.11 0.70 0.34 -0.55 8.46 8.84 1aorA1 SER 162 HA -0.06 0.19 0.79 -0.75 4.49 4.65 1aorA1 SER 162 HB2 -0.07 0.26 0.24 -0.04 3.95 4.34 1aorA1 SER 162 HB3 -0.06 -0.11 -0.14 -0.04 3.93 3.58 1aorA1 ILE 163 H -0.07 0.57 0.34 -0.55 8.25 8.54 1aorA1 ILE 163 HA -0.09 0.11 1.00 -0.75 4.18 4.44 1aorA1 ILE 163 HB -0.13 -0.07 0.19 -0.04 1.89 1.84 1aorA1 ILE 163 HG12 -0.04 0.12 0.17 -0.04 1.49 1.70 1aorA1 ILE 163 HG13 -0.21 -0.03 -0.03 -0.04 1.21 0.89 1aorA1 ILE 163 HG23 -0.04 0.03 -0.03 -0.04 0.93 0.84 1aorA1 ILE 163 HD13 -0.08 -0.03 -0.19 -0.04 0.88 0.55 1aorA1 GLY 164 H -0.14 0.08 0.17 -0.55 8.43 8.00 1aorA1 GLY 164 HA2 -0.19 0.34 0.88 -0.51 4.01 4.53 1aorA1 GLY 164 HA3 -0.15 0.04 0.21 -0.51 4.01 3.59 1aorA1 PRO 165 HA -0.32 0.04 0.38 -0.51 4.44 4.03 1aorA1 PRO 165 HB2 -0.13 -0.03 0.01 -0.04 2.28 2.09 1aorA1 PRO 165 HB3 -0.15 0.09 0.01 -0.04 2.02 1.92 1aorA1 PRO 165 HG2 -0.12 -0.02 -0.02 -0.04 2.03 1.83 1aorA1 PRO 165 HG3 -0.18 0.16 -0.15 -0.04 2.03 1.82 1aorA1 PRO 165 HD2 -0.14 0.03 0.26 -0.04 3.68 3.79 1aorA1 PRO 165 HD3 -0.17 0.28 -0.02 -0.04 3.65 3.70 1aorA1 ALA 166 H -0.15 0.43 -0.16 -0.55 8.40 7.98 1aorA1 ALA 166 HA -0.15 0.25 0.44 -0.75 4.34 4.12 1aorA1 ALA 166 HB3 -0.14 -0.02 -0.04 -0.04 1.41 1.18 1aorA1 GLY 167 H -0.16 0.18 -0.08 -0.55 8.43 7.82 1aorA1 GLY 167 HA2 -0.10 -0.01 0.29 -0.51 4.01 3.68 1aorA1 GLY 167 HA3 -0.12 0.05 0.27 -0.51 4.01 3.70 1aorA1 GLU 168 H -0.33 0.36 -0.13 -0.55 8.60 7.96 1aorA1 GLU 168 HA -0.21 0.06 0.33 -0.75 4.29 3.71 1aorA1 GLU 168 HB2 -0.50 0.13 0.05 -0.04 2.09 1.73 1aorA1 GLU 168 HB3 -0.86 -0.02 -0.00 -0.04 1.99 1.07 1aorA1 GLU 168 HG2 -2.20 -0.01 -0.05 -0.04 2.34 0.03 1aorA1 GLU 168 HG3 -0.72 0.17 -0.10 -0.04 2.34 1.65 1aorA1 ASN 169 H -0.15 0.34 -0.43 -0.55 8.53 7.74 1aorA1 ASN 169 HA -0.01 0.12 0.72 -0.75 4.76 4.84 1aorA1 ASN 169 HB2 -0.10 0.14 0.13 -0.04 2.88 3.00 1aorA1 ASN 169 HB3 -0.06 -0.07 0.06 -0.04 2.79 2.68 1aorA1 ASN 169 HD21 -0.09 -0.19 0.02 -0.04 7.03 6.73 1aorA1 ASN 169 HD22 -0.10 0.53 0.15 -0.04 7.74 8.28 1aorA1 LEU 170 H -0.05 0.44 -0.50 -0.55 8.37 7.71 1aorA1 LEU 170 HA -0.05 0.01 0.30 -0.75 4.35 3.86 1aorA1 LEU 170 HB2 -0.01 0.11 -0.40 -0.04 1.64 1.30 1aorA1 LEU 170 HB3 -0.03 -0.09 0.19 -0.04 1.64 1.67 1aorA1 LEU 170 HG 0.00 -0.02 -0.00 -0.04 1.64 1.58 1aorA1 LEU 170 HD13 0.04 0.05 -0.15 -0.04 0.93 0.83 1aorA1 LEU 170 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.79 1aorA1 VAL 171 H -0.14 0.56 -0.06 -0.55 8.24 8.05 1aorA1 VAL 171 HA -0.21 0.16 0.50 -0.75 4.13 3.82 1aorA1 VAL 171 HB -0.29 -0.11 0.03 -0.04 2.12 1.71 1aorA1 VAL 171 HG13 -0.85 -0.12 -0.13 -0.04 0.97 -0.18 1aorA1 VAL 171 HG23 -0.18 0.03 -0.03 -0.04 0.95 0.73 1aorA1 LYS 172 H -0.15 0.57 0.29 -0.55 8.42 8.57 1aorA1 LYS 172 HA -0.04 0.10 0.26 -0.75 4.32 3.89 1aorA1 LYS 172 HB2 0.12 -0.02 -0.02 -0.04 1.87 1.90 1aorA1 LYS 172 HB3 0.08 -0.09 0.01 -0.04 1.79 1.74 1aorA1 LYS 172 HG2 -0.02 0.12 0.11 -0.04 1.46 1.63 1aorA1 LYS 172 HG3 0.02 -0.00 0.17 -0.04 1.46 1.61 1aorA1 LYS 172 HD2 0.04 0.01 -0.01 -0.04 1.69 1.68 1aorA1 LYS 172 HD3 0.01 -0.06 -0.13 -0.04 1.68 1.45 1aorA1 LYS 172 HE2 0.02 -0.05 0.09 -0.04 2.99 3.00 1aorA1 LYS 172 HE3 0.01 0.06 0.07 -0.04 2.99 3.09 1aorA1 PHE 173 H -0.63 0.14 -0.59 -0.55 8.34 6.72 1aorA1 PHE 173 HA 0.01 0.11 0.89 -0.75 4.62 4.88 1aorA1 PHE 173 HB2 0.02 -0.19 0.20 -0.04 3.15 3.14 1aorA1 PHE 173 HB3 0.02 0.05 -0.03 -0.04 3.06 3.06 1aorA1 PHE 173 HD2 0.01 -0.06 -0.13 -0.04 7.28 7.07 1aorA1 PHE 173 HE2 0.01 0.03 -0.10 -0.04 7.38 7.28 1aorA1 PHE 173 HZ 0.01 0.06 -0.13 -0.04 7.32 7.21 1aorA1 ALA 174 H -0.11 0.61 -0.16 -0.55 8.40 8.19 1aorA1 ALA 174 HA -0.08 0.11 0.67 -0.75 4.34 4.29 1aorA1 ALA 174 HB3 -0.11 0.02 -0.17 -0.04 1.41 1.11 1aorA1 ALA 175 H -0.02 0.48 0.03 -0.55 8.40 8.35 1aorA1 ALA 175 HA 0.00 0.08 0.75 -0.75 4.34 4.42 1aorA1 ALA 175 HB3 0.02 0.01 -0.20 -0.04 1.41 1.19 1aorA1 ILE 176 H -0.02 0.49 0.14 -0.55 8.25 8.31 1aorA1 ILE 176 HA -0.05 0.30 0.84 -0.75 4.18 4.53 1aorA1 ILE 176 HB -0.02 -0.08 0.09 -0.04 1.89 1.85 1aorA1 ILE 176 HG12 -0.03 0.11 -0.20 -0.04 1.49 1.34 1aorA1 ILE 176 HG13 -0.02 -0.14 -0.51 -0.04 1.21 0.50 1aorA1 ILE 176 HG23 -0.05 0.01 -0.23 -0.04 0.93 0.61 1aorA1 ILE 176 HD13 0.00 0.02 -0.19 -0.04 0.88 0.67 1aorA1 MET 177 H -0.07 0.72 0.28 -0.55 8.47 8.86 1aorA1 MET 177 HA -0.03 0.20 1.03 -0.75 4.52 4.97 1aorA1 MET 177 HB2 -0.08 -0.01 -0.02 -0.04 2.15 2.00 1aorA1 MET 177 HB3 -0.07 -0.00 -0.12 -0.04 2.03 1.80 1aorA1 MET 177 HG2 -0.06 -0.03 -0.18 -0.04 2.63 2.31 1aorA1 MET 177 HG3 -0.09 0.29 0.02 -0.04 2.56 2.75 1aorA1 MET 177 HE3 -0.03 0.03 -0.23 -0.04 2.10 1.83 1aorA1 ASN 178 H 0.01 0.72 0.29 -0.55 8.53 9.00 1aorA1 ASN 178 HA -0.05 0.38 0.98 -0.75 4.76 5.31 1aorA1 ASN 178 HB2 -0.03 0.00 0.12 -0.04 2.88 2.93 1aorA1 ASN 178 HB3 -0.16 0.04 -0.12 -0.04 2.79 2.52 1aorA1 ASN 178 HD21 0.25 0.39 0.01 -0.04 7.03 7.64 1aorA1 ASN 178 HD22 0.22 -0.12 -0.11 -0.04 7.74 7.68 1aorA1 ASP 179 H 0.06 0.44 0.29 -0.55 8.40 8.64 1aorA1 ASP 179 HA 0.10 0.12 0.42 -0.75 4.63 4.52 1aorA1 ASP 179 HB2 0.19 0.04 -0.09 -0.04 2.71 2.80 1aorA1 ASP 179 HB3 0.20 0.09 0.24 -0.04 2.70 3.19 1aorA1 GLY 180 H -0.01 0.12 -0.33 -0.55 8.43 7.66 1aorA1 GLY 180 HA2 -0.15 0.02 0.23 -0.51 4.01 3.60 1aorA1 GLY 180 HA3 -0.06 0.11 0.25 -0.51 4.01 3.81 1aorA1 HIS 181 H 0.13 0.50 -0.01 -0.55 8.41 8.48 1aorA1 HIS 181 HA 0.02 0.21 0.87 -0.75 4.63 4.98 1aorA1 HIS 181 HB2 0.07 0.02 0.05 -0.04 3.26 3.36 1aorA1 HIS 181 HB3 0.06 -0.04 0.14 -0.04 3.20 3.31 1aorA1 HIS 181 HD2 0.07 0.06 -0.09 -0.04 6.97 6.96 1aorA1 HIS 181 HE1 0.13 0.04 0.07 -0.04 7.75 7.95 1aorA1 ARG 182 H 0.08 0.50 0.04 -0.55 8.46 8.53 1aorA1 ARG 182 HA 0.09 0.03 0.81 -0.75 4.34 4.51 1aorA1 ARG 182 HB2 0.11 0.28 0.11 -0.04 1.90 2.36 1aorA1 ARG 182 HB3 0.09 -0.09 -0.09 -0.04 1.80 1.67 1aorA1 ARG 182 HG2 0.15 0.05 -0.12 -0.04 1.67 1.71 1aorA1 ARG 182 HG3 0.15 -0.09 -0.10 -0.04 1.67 1.59 1aorA1 ARG 182 HD2 0.08 -0.19 -0.04 -0.04 3.22 3.02 1aorA1 ARG 182 HD3 0.09 0.03 0.10 -0.04 3.22 3.39 1aorA1 ALA 183 H 0.04 0.10 0.21 -0.55 8.40 8.20 1aorA1 ALA 183 HA -0.00 0.38 1.23 -0.75 4.34 5.19 1aorA1 ALA 183 HB3 0.03 -0.00 -0.12 -0.04 1.41 1.27 1aorA1 ALA 184 H -0.03 0.90 0.13 -0.55 8.40 8.85 1aorA1 ALA 184 HA -0.10 0.15 0.34 -0.75 4.34 3.97 1aorA1 ALA 184 HB3 -0.07 0.01 0.05 -0.04 1.41 1.36 1aorA1 GLY 185 H -0.00 0.27 -0.26 -0.55 8.43 7.89 1aorA1 GLY 185 HA2 0.03 0.08 0.33 -0.51 4.01 3.93 1aorA1 GLY 185 HA3 0.04 -0.06 0.24 -0.51 4.01 3.72 1aorA1 ARG 186 H 0.03 0.11 0.05 -0.55 8.46 8.10 1aorA1 ARG 186 HA 0.07 0.21 1.08 -0.75 4.34 4.96 1aorA1 ARG 186 HB2 0.06 0.09 0.02 -0.04 1.90 2.03 1aorA1 ARG 186 HB3 0.07 0.07 0.08 -0.04 1.80 1.98 1aorA1 ARG 186 HG2 0.08 -0.10 -0.24 -0.04 1.67 1.37 1aorA1 ARG 186 HG3 0.08 -0.02 0.04 -0.04 1.67 1.72 1aorA1 ARG 186 HD2 0.16 -0.11 0.00 -0.04 3.22 3.23 1aorA1 ARG 186 HD3 0.12 0.10 -0.01 -0.04 3.22 3.39 1aorA1 GLY 187 H 0.08 0.14 0.18 -0.55 8.43 8.28 1aorA1 GLY 187 HA2 0.06 0.09 0.38 -0.51 4.01 4.02 1aorA1 GLY 187 HA3 0.03 0.21 0.71 -0.51 4.01 4.46 1aorA1 GLY 188 H 0.06 0.03 -0.16 -0.55 8.43 7.82 1aorA1 GLY 188 HA2 0.03 0.02 0.23 -0.51 4.01 3.78 1aorA1 GLY 188 HA3 0.03 0.27 0.73 -0.51 4.01 4.53 1aorA1 VAL 189 H 0.01 0.06 -0.24 -0.55 8.24 7.53 1aorA1 VAL 189 HA -0.00 0.15 0.19 -0.75 4.13 3.72 1aorA1 VAL 189 HB -0.01 0.00 -0.10 -0.04 2.12 1.97 1aorA1 VAL 189 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.78 1aorA1 VAL 189 HG23 -0.00 -0.02 -0.10 -0.04 0.95 0.78 1aorA1 GLY 190 H -0.01 0.44 -0.35 -0.55 8.43 7.96 1aorA1 GLY 190 HA2 -0.02 0.04 0.18 -0.51 4.01 3.70 1aorA1 GLY 190 HA3 -0.04 0.09 -0.29 -0.51 4.01 3.27 1aorA1 ALA 191 H -0.02 0.28 -0.38 -0.55 8.40 7.73 1aorA1 ALA 191 HA -0.03 0.15 0.55 -0.75 4.34 4.25 1aorA1 ALA 191 HB3 -0.03 0.09 -0.05 -0.04 1.41 1.38 1aorA1 VAL 192 H -0.00 0.28 -0.23 -0.55 8.24 7.73 1aorA1 VAL 192 HA 0.01 0.18 0.42 -0.75 4.13 3.97 1aorA1 VAL 192 HB -0.00 -0.02 0.06 -0.04 2.12 2.12 1aorA1 VAL 192 HG13 0.00 0.02 -0.20 -0.04 0.97 0.75 1aorA1 VAL 192 HG23 -0.00 0.06 -0.04 -0.04 0.95 0.93 1aorA1 MET 193 H 0.01 0.41 -0.18 -0.55 8.47 8.17 1aorA1 MET 193 HA 0.03 0.01 0.22 -0.75 4.52 4.03 1aorA1 MET 193 HB2 0.01 -0.03 0.01 -0.04 2.15 2.09 1aorA1 MET 193 HB3 0.01 0.06 0.04 -0.04 2.03 2.10 1aorA1 MET 193 HG2 0.05 0.31 -0.19 -0.04 2.63 2.77 1aorA1 MET 193 HG3 0.04 -0.08 -0.08 -0.04 2.56 2.40 1aorA1 MET 193 HE3 0.01 -0.01 -0.39 -0.04 2.10 1.66 1aorA1 GLY 194 H 0.03 0.45 -0.34 -0.55 8.43 8.02 1aorA1 GLY 194 HA2 0.24 -0.04 0.24 -0.51 4.01 3.94 1aorA1 GLY 194 HA3 0.07 0.21 0.07 -0.51 4.01 3.86 1aorA1 SER 195 H 0.05 0.44 -0.45 -0.55 8.46 7.95 1aorA1 SER 195 HA 0.07 0.03 0.49 -0.75 4.49 4.33 1aorA1 SER 195 HB2 0.02 0.02 0.15 -0.04 3.95 4.10 1aorA1 SER 195 HB3 0.02 0.05 0.16 -0.04 3.93 4.12 1aorA1 LYS 196 H 0.07 0.36 -0.53 -0.55 8.42 7.76 1aorA1 LYS 196 HA 0.01 0.17 0.82 -0.75 4.32 4.57 1aorA1 LYS 196 HB2 0.04 0.06 0.05 -0.04 1.87 1.98 1aorA1 LYS 196 HB3 0.01 -0.17 0.07 -0.04 1.79 1.67 1aorA1 LYS 196 HG2 0.01 0.17 -0.08 -0.04 1.46 1.52 1aorA1 LYS 196 HG3 0.02 0.19 -0.16 -0.04 1.46 1.47 1aorA1 LYS 196 HD2 0.01 -0.16 -0.18 -0.04 1.69 1.33 1aorA1 LYS 196 HD3 0.01 -0.10 -0.27 -0.04 1.68 1.27 1aorA1 LYS 196 HE2 0.00 -0.08 -0.27 -0.04 2.99 2.60 1aorA1 LYS 196 HE3 -0.00 0.02 -0.12 -0.04 2.99 2.85 1aorA1 ASN 197 H 0.10 0.46 -0.41 -0.55 8.53 8.14 1aorA1 ASN 197 HA -0.11 0.08 0.19 -0.75 4.76 4.18 1aorA1 ASN 197 HB2 -0.11 0.15 -0.41 -0.04 2.88 2.47 1aorA1 ASN 197 HB3 -0.25 -0.12 -0.19 -0.04 2.79 2.18 1aorA1 ASN 197 HD21 -0.18 -0.04 -0.18 -0.04 7.03 6.59 1aorA1 ASN 197 HD22 -0.14 0.53 -0.40 -0.04 7.74 7.69 1aorA1 LEU 198 H 0.13 0.35 -0.40 -0.55 8.37 7.91 1aorA1 LEU 198 HA 0.10 0.11 0.72 -0.75 4.35 4.53 1aorA1 LEU 198 HB2 0.05 0.04 -0.10 -0.04 1.64 1.60 1aorA1 LEU 198 HB3 0.08 0.11 0.04 -0.04 1.64 1.83 1aorA1 LEU 198 HG 0.08 -0.06 -0.32 -0.04 1.64 1.30 1aorA1 LEU 198 HD13 0.08 0.01 -0.07 -0.04 0.93 0.91 1aorA1 LEU 198 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.75 1aorA1 LYS 199 H 0.24 0.62 0.33 -0.55 8.42 9.05 1aorA1 LYS 199 HA 0.21 0.09 0.57 -0.75 4.32 4.44 1aorA1 LYS 199 HB2 0.62 -0.00 0.01 -0.04 1.87 2.46 1aorA1 LYS 199 HB3 0.24 0.04 0.08 -0.04 1.79 2.10 1aorA1 LYS 199 HG2 0.10 -0.08 -0.16 -0.04 1.46 1.29 1aorA1 LYS 199 HG3 0.02 -0.03 -0.24 -0.04 1.46 1.16 1aorA1 LYS 199 HD2 -0.10 0.02 0.09 -0.04 1.69 1.66 1aorA1 LYS 199 HD3 -0.08 -0.07 -0.06 -0.04 1.68 1.43 1aorA1 LYS 199 HE2 -0.09 0.04 -0.21 -0.04 2.99 2.68 1aorA1 LYS 199 HE3 -0.10 -0.09 -0.05 -0.04 2.99 2.71 1aorA1 ALA 200 H 0.16 0.22 0.25 -0.55 8.40 8.48 1aorA1 ALA 200 HA 0.02 0.22 0.67 -0.75 4.34 4.49 1aorA1 ALA 200 HB3 -0.03 0.00 -0.11 -0.04 1.41 1.23 1aorA1 ILE 201 H 0.03 0.62 0.32 -0.55 8.25 8.68 1aorA1 ILE 201 HA 0.18 0.19 0.90 -0.75 4.18 4.69 1aorA1 ILE 201 HB 0.11 -0.08 0.16 -0.04 1.89 2.03 1aorA1 ILE 201 HG12 0.09 0.04 -0.06 -0.04 1.49 1.51 1aorA1 ILE 201 HG13 0.05 -0.02 -0.36 -0.04 1.21 0.84 1aorA1 ILE 201 HG23 0.21 -0.00 -0.16 -0.04 0.93 0.94 1aorA1 ILE 201 HD13 0.07 -0.00 -0.11 -0.04 0.88 0.79 1aorA1 ALA 202 H 0.29 0.86 0.34 -0.55 8.40 9.34 1aorA1 ALA 202 HA 0.25 0.22 1.01 -0.75 4.34 5.06 1aorA1 ALA 202 HB3 0.32 -0.01 0.02 -0.04 1.41 1.69 1aorA1 VAL 203 H 0.18 0.57 0.34 -0.55 8.24 8.78 1aorA1 VAL 203 HA -0.01 0.36 1.13 -0.75 4.13 4.85 1aorA1 VAL 203 HB -0.10 -0.02 -0.19 -0.04 2.12 1.76 1aorA1 VAL 203 HG13 -0.34 0.01 -0.11 -0.04 0.97 0.48 1aorA1 VAL 203 HG23 -0.11 -0.00 -0.20 -0.04 0.95 0.60 1aorA1 GLU 204 H -0.03 0.50 0.22 -0.55 8.60 8.74 1aorA1 GLU 204 HA 0.07 0.08 0.64 -0.75 4.29 4.32 1aorA1 GLU 204 HB2 0.14 -0.01 -0.19 -0.04 2.09 1.99 1aorA1 GLU 204 HB3 0.05 0.00 0.15 -0.04 1.99 2.15 1aorA1 GLU 204 HG2 0.07 0.02 -0.17 -0.04 2.34 2.22 1aorA1 GLU 204 HG3 0.09 0.02 -0.07 -0.04 2.34 2.34 1aorA1 GLY 205 H 0.11 0.26 0.15 -0.55 8.43 8.40 1aorA1 GLY 205 HA2 0.03 0.09 0.81 -0.51 4.01 4.43 1aorA1 GLY 205 HA3 0.11 0.05 -0.14 -0.51 4.01 3.53 1aorA1 SER 206 H 0.02 0.18 0.15 -0.55 8.46 8.26 1aorA1 SER 206 HA -0.03 0.20 0.93 -0.75 4.49 4.83 1aorA1 SER 206 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.02 1aorA1 SER 206 HB3 0.00 -0.01 -0.15 -0.04 3.93 3.73 1aorA1 LYS 207 H 0.07 0.49 0.26 -0.55 8.42 8.69 1aorA1 LYS 207 HA 0.06 0.09 0.73 -0.75 4.32 4.45 1aorA1 LYS 207 HB2 0.18 0.18 0.06 -0.04 1.87 2.24 1aorA1 LYS 207 HB3 0.30 -0.02 0.14 -0.04 1.79 2.17 1aorA1 LYS 207 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.38 1aorA1 LYS 207 HG3 -0.05 -0.20 0.05 -0.04 1.46 1.22 1aorA1 LYS 207 HD2 -0.44 0.08 -0.34 -0.04 1.69 0.95 1aorA1 LYS 207 HD3 -0.46 0.01 -0.04 -0.04 1.68 1.15 1aorA1 LYS 207 HE2 -0.19 -0.05 0.00 -0.04 2.99 2.71 1aorA1 LYS 207 HE3 -0.18 -0.13 0.03 -0.04 2.99 2.66 1aorA1 THR 208 H 0.23 0.20 0.17 -0.55 8.28 8.32 1aorA1 THR 208 HA 0.11 0.16 0.85 -0.75 4.39 4.76 1aorA1 THR 208 HB 0.07 -0.04 0.08 -0.04 4.32 4.39 1aorA1 THR 208 HG23 0.04 0.04 -0.10 -0.04 1.22 1.16 1aorA1 VAL 209 H 0.18 0.18 0.09 -0.55 8.24 8.14 1aorA1 VAL 209 HA -0.57 0.15 0.45 -0.75 4.13 3.40 1aorA1 VAL 209 HB -0.03 -0.10 0.01 -0.04 2.12 1.96 1aorA1 VAL 209 HG13 -0.37 0.03 -0.07 -0.04 0.97 0.52 1aorA1 VAL 209 HG23 0.12 0.04 -0.03 -0.04 0.95 1.04 1aorA1 PRO 210 HA -0.09 -0.03 0.63 -0.51 4.44 4.45 1aorA1 PRO 210 HB2 -0.02 0.09 0.05 -0.04 2.28 2.35 1aorA1 PRO 210 HB3 -0.13 -0.01 0.13 -0.04 2.02 1.97 1aorA1 PRO 210 HG2 -0.49 -0.04 0.10 -0.04 2.03 1.56 1aorA1 PRO 210 HG3 -0.54 0.08 0.08 -0.04 2.03 1.60 1aorA1 PRO 210 HD2 -1.51 0.12 0.16 -0.04 3.68 2.41 1aorA1 PRO 210 HD3 -1.17 0.22 0.24 -0.04 3.65 2.90 1aorA1 ILE 211 H -0.08 0.12 0.22 -0.55 8.25 7.95 1aorA1 ILE 211 HA -0.29 0.19 0.77 -0.75 4.18 4.09 1aorA1 ILE 211 HB -0.16 -0.07 0.04 -0.04 1.89 1.66 1aorA1 ILE 211 HG12 -0.14 0.21 -0.04 -0.04 1.49 1.48 1aorA1 ILE 211 HG13 -0.16 -0.10 -0.00 -0.04 1.21 0.91 1aorA1 ILE 211 HG23 -0.48 -0.06 -0.16 -0.04 0.93 0.19 1aorA1 ILE 211 HD13 -0.55 0.01 -0.09 -0.04 0.88 0.21 1aorA1 ALA 212 H -0.49 0.55 0.24 -0.55 8.40 8.15 1aorA1 ALA 212 HA -1.59 0.11 0.42 -0.75 4.34 2.53 1aorA1 ALA 212 HB3 -0.51 0.04 -0.16 -0.04 1.41 0.74 1aorA1 ASP 213 H -0.25 0.43 0.08 -0.55 8.40 8.10 1aorA1 ASP 213 HA -0.11 0.19 0.91 -0.75 4.63 4.86 1aorA1 ASP 213 HB2 -0.10 0.11 -0.00 -0.04 2.71 2.68 1aorA1 ASP 213 HB3 -0.05 -0.04 0.25 -0.04 2.70 2.82 1aorA1 LYS 214 H -0.06 0.32 -0.01 -0.55 8.42 8.12 1aorA1 LYS 214 HA 0.05 0.08 0.38 -0.75 4.32 4.08 1aorA1 LYS 214 HB2 0.03 0.03 -0.00 -0.04 1.87 1.88 1aorA1 LYS 214 HB3 -0.01 0.11 0.08 -0.04 1.79 1.93 1aorA1 LYS 214 HG2 -0.02 0.14 0.07 -0.04 1.46 1.61 1aorA1 LYS 214 HG3 -0.02 -0.14 0.17 -0.04 1.46 1.42 1aorA1 LYS 214 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.57 1aorA1 LYS 214 HD3 0.01 0.06 0.00 -0.04 1.68 1.71 1aorA1 LYS 214 HE2 -0.00 0.07 0.04 -0.04 2.99 3.06 1aorA1 LYS 214 HE3 -0.01 -0.05 0.05 -0.04 2.99 2.94 1aorA1 GLN 215 H 0.01 0.14 -0.04 -0.55 8.47 8.04 1aorA1 GLN 215 HA 0.02 0.13 0.48 -0.75 4.36 4.24 1aorA1 GLN 215 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 1aorA1 GLN 215 HB3 0.01 0.05 0.00 -0.04 2.02 2.03 1aorA1 GLN 215 HG2 0.01 0.04 0.01 -0.04 2.40 2.42 1aorA1 GLN 215 HG3 0.01 -0.04 0.04 -0.04 2.39 2.36 1aorA1 GLN 215 HE21 0.00 0.02 0.00 -0.04 6.97 6.95 1aorA1 GLN 215 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 1aorA1 LYS 216 H 0.02 0.07 -0.26 -0.55 8.42 7.70 1aorA1 LYS 216 HA 0.01 0.08 0.47 -0.75 4.32 4.13 1aorA1 LYS 216 HB2 0.01 0.01 0.09 -0.04 1.87 1.93 1aorA1 LYS 216 HB3 0.02 0.09 0.15 -0.04 1.79 2.00 1aorA1 LYS 216 HG2 0.02 0.06 0.02 -0.04 1.46 1.51 1aorA1 LYS 216 HG3 0.05 -0.02 -0.25 -0.04 1.46 1.20 1aorA1 LYS 216 HD2 0.01 -0.04 0.02 -0.04 1.69 1.65 1aorA1 LYS 216 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1aorA1 LYS 216 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.92 1aorA1 LYS 216 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 1aorA1 PHE 217 H 0.15 0.68 -0.04 -0.55 8.34 8.58 1aorA1 PHE 217 HA -0.04 -0.03 0.32 -0.75 4.62 4.11 1aorA1 PHE 217 HB2 -0.07 0.17 0.02 -0.04 3.15 3.23 1aorA1 PHE 217 HB3 -0.05 0.10 0.11 -0.04 3.06 3.18 1aorA1 PHE 217 HD2 -0.05 -0.00 -0.05 -0.04 7.28 7.14 1aorA1 PHE 217 HE2 -0.03 -0.03 0.02 -0.04 7.38 7.30 1aorA1 PHE 217 HZ -0.03 -0.03 -0.01 -0.04 7.32 7.22 1aorA1 MET 218 H 0.07 0.53 -0.21 -0.55 8.47 8.31 1aorA1 MET 218 HA -0.13 0.01 0.35 -0.75 4.52 3.99 1aorA1 MET 218 HB2 0.00 0.11 0.16 -0.04 2.15 2.38 1aorA1 MET 218 HB3 -0.03 -0.03 -0.03 -0.04 2.03 1.90 1aorA1 MET 218 HG2 0.00 -0.04 0.05 -0.04 2.63 2.61 1aorA1 MET 218 HG3 0.05 0.20 0.09 -0.04 2.56 2.85 1aorA1 MET 218 HE3 0.02 -0.01 -0.08 -0.04 2.10 1.99 1aorA1 LEU 219 H -0.03 0.42 -0.31 -0.55 8.37 7.90 1aorA1 LEU 219 HA -0.05 0.04 0.60 -0.75 4.35 4.19 1aorA1 LEU 219 HB2 -0.02 0.12 0.19 -0.04 1.64 1.90 1aorA1 LEU 219 HB3 -0.02 -0.06 0.07 -0.04 1.64 1.58 1aorA1 LEU 219 HG -0.01 0.09 0.07 -0.04 1.64 1.74 1aorA1 LEU 219 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.86 1aorA1 LEU 219 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 1aorA1 VAL 220 H -0.07 0.54 -0.02 -0.55 8.24 8.14 1aorA1 VAL 220 HA -0.06 0.00 0.41 -0.75 4.13 3.73 1aorA1 VAL 220 HB -0.09 0.10 0.15 -0.04 2.12 2.24 1aorA1 VAL 220 HG13 -0.05 -0.01 -0.22 -0.04 0.97 0.65 1aorA1 VAL 220 HG23 0.01 0.04 -0.02 -0.04 0.95 0.93 1aorA1 VAL 221 H -0.29 0.71 -0.07 -0.55 8.24 8.04 1aorA1 VAL 221 HA -0.22 -0.05 0.37 -0.75 4.13 3.48 1aorA1 VAL 221 HB -0.30 0.12 0.12 -0.04 2.12 2.02 1aorA1 VAL 221 HG13 -0.17 0.01 -0.08 -0.04 0.97 0.69 1aorA1 VAL 221 HG23 -0.83 0.00 -0.06 -0.04 0.95 0.02 1aorA1 ARG 222 H -0.11 0.48 -0.21 -0.55 8.46 8.06 1aorA1 ARG 222 HA -0.06 0.00 0.39 -0.75 4.34 3.91 1aorA1 ARG 222 HB2 -0.05 0.06 0.17 -0.04 1.90 2.04 1aorA1 ARG 222 HB3 -0.05 0.13 0.20 -0.04 1.80 2.04 1aorA1 ARG 222 HG2 -0.03 -0.03 -0.26 -0.04 1.67 1.31 1aorA1 ARG 222 HG3 -0.03 -0.02 0.04 -0.04 1.67 1.62 1aorA1 ARG 222 HD2 -0.03 -0.00 0.02 -0.04 3.22 3.16 1aorA1 ARG 222 HD3 -0.03 0.01 -0.00 -0.04 3.22 3.16 1aorA1 GLU 223 H -0.06 0.48 -0.19 -0.55 8.60 8.28 1aorA1 GLU 223 HA -0.04 0.01 0.40 -0.75 4.29 3.92 1aorA1 GLU 223 HB2 -0.04 0.01 0.13 -0.04 2.09 2.15 1aorA1 GLU 223 HB3 -0.05 0.14 0.19 -0.04 1.99 2.23 1aorA1 GLU 223 HG2 -0.04 -0.02 -0.28 -0.04 2.34 1.96 1aorA1 GLU 223 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.28 1aorA1 LYS 224 H -0.08 0.56 -0.01 -0.55 8.42 8.33 1aorA1 LYS 224 HA -0.06 -0.02 0.46 -0.75 4.32 3.95 1aorA1 LYS 224 HB2 -0.09 0.10 0.18 -0.04 1.87 2.03 1aorA1 LYS 224 HB3 -0.08 -0.08 0.06 -0.04 1.79 1.65 1aorA1 LYS 224 HG2 -0.10 0.33 0.03 -0.04 1.46 1.68 1aorA1 LYS 224 HG3 -0.10 -0.05 0.02 -0.04 1.46 1.29 1aorA1 LYS 224 HD2 -0.11 -0.09 0.04 -0.04 1.69 1.49 1aorA1 LYS 224 HD3 -0.07 -0.04 -0.08 -0.04 1.68 1.45 1aorA1 LYS 224 HE2 -0.06 0.07 0.02 -0.04 2.99 2.98 1aorA1 LYS 224 HE3 -0.08 0.06 0.09 -0.04 2.99 3.02 1aorA1 VAL 225 H -0.06 0.81 -0.00 -0.55 8.24 8.44 1aorA1 VAL 225 HA -0.02 -0.06 0.40 -0.75 4.13 3.69 1aorA1 VAL 225 HB -0.05 0.15 0.20 -0.04 2.12 2.39 1aorA1 VAL 225 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.78 1aorA1 VAL 225 HG23 -0.05 0.00 0.07 -0.04 0.95 0.93 1aorA1 ASN 226 H -0.03 0.64 -0.12 -0.55 8.53 8.47 1aorA1 ASN 226 HA -0.01 -0.00 0.38 -0.75 4.76 4.38 1aorA1 ASN 226 HB2 -0.02 0.12 0.17 -0.04 2.88 3.11 1aorA1 ASN 226 HB3 -0.01 -0.06 0.05 -0.04 2.79 2.72 1aorA1 ASN 226 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 1aorA1 ASN 226 HD22 -0.02 -0.03 -0.00 -0.04 7.74 7.65 1aorA1 LYS 227 H -0.02 0.40 -0.42 -0.55 8.42 7.83 1aorA1 LYS 227 HA 0.01 0.02 0.46 -0.75 4.32 4.05 1aorA1 LYS 227 HB2 -0.02 0.20 0.22 -0.04 1.87 2.23 1aorA1 LYS 227 HB3 0.00 -0.01 -0.06 -0.04 1.79 1.68 1aorA1 LYS 227 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 1aorA1 LYS 227 HG3 -0.02 0.08 0.04 -0.04 1.46 1.51 1aorA1 LYS 227 HD2 -0.05 -0.03 -0.04 -0.04 1.69 1.54 1aorA1 LYS 227 HD3 -0.04 -0.00 0.02 -0.04 1.68 1.62 1aorA1 LYS 227 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 1aorA1 LYS 227 HE3 -0.04 -0.07 -0.02 -0.04 2.99 2.82 1aorA1 LEU 228 H 0.00 0.45 0.00 -0.55 8.37 8.27 1aorA1 LEU 228 HA 0.06 0.04 0.47 -0.75 4.35 4.16 1aorA1 LEU 228 HB2 0.02 0.14 0.18 -0.04 1.64 1.93 1aorA1 LEU 228 HB3 0.04 -0.04 -0.03 -0.04 1.64 1.58 1aorA1 LEU 228 HG 0.01 0.10 0.03 -0.04 1.64 1.73 1aorA1 LEU 228 HD13 0.03 -0.04 -0.03 -0.04 0.93 0.85 1aorA1 LEU 228 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 1aorA1 ARG 229 H 0.01 0.58 -0.07 -0.55 8.46 8.42 1aorA1 ARG 229 HA 0.01 0.07 0.28 -0.75 4.34 3.95 1aorA1 ARG 229 HB2 -0.00 0.04 0.07 -0.04 1.90 1.97 1aorA1 ARG 229 HB3 0.00 -0.03 0.01 -0.04 1.80 1.74 1aorA1 ARG 229 HG2 0.00 0.06 0.03 -0.04 1.67 1.72 1aorA1 ARG 229 HG3 -0.00 0.05 0.02 -0.04 1.67 1.70 1aorA1 ARG 229 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 1aorA1 ARG 229 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 1aorA1 ASN 230 H 0.02 0.32 -0.43 -0.55 8.53 7.89 1aorA1 ASN 230 HA 0.01 0.11 0.73 -0.75 4.76 4.87 1aorA1 ASN 230 HB2 0.01 0.16 0.15 -0.04 2.88 3.16 1aorA1 ASN 230 HB3 0.02 -0.10 0.09 -0.04 2.79 2.76 1aorA1 ASN 230 HD21 0.00 -0.09 -0.03 -0.04 7.03 6.88 1aorA1 ASN 230 HD22 0.00 0.16 -0.02 -0.04 7.74 7.85 1aorA1 ASP 231 H 0.04 0.46 -0.27 -0.55 8.40 8.08 1aorA1 ASP 231 HA 0.09 0.10 0.64 -0.75 4.63 4.70 1aorA1 ASP 231 HB2 0.12 0.12 0.18 -0.04 2.71 3.08 1aorA1 ASP 231 HB3 0.09 0.07 0.25 -0.04 2.70 3.07 1aorA1 PRO 232 HA 0.02 0.16 0.39 -0.51 4.44 4.50 1aorA1 PRO 232 HB2 0.03 -0.02 0.01 -0.04 2.28 2.27 1aorA1 PRO 232 HB3 0.03 0.09 0.11 -0.04 2.02 2.21 1aorA1 PRO 232 HG2 0.15 -0.08 0.10 -0.04 2.03 2.16 1aorA1 PRO 232 HG3 0.08 0.09 0.09 -0.04 2.03 2.24 1aorA1 PRO 232 HD2 0.14 0.07 0.26 -0.04 3.68 4.11 1aorA1 PRO 232 HD3 0.06 0.26 0.23 -0.04 3.65 4.16 1aorA1 VAL 233 H 0.05 0.17 -0.17 -0.55 8.24 7.74 1aorA1 VAL 233 HA -0.16 0.05 0.73 -0.75 4.13 3.99 1aorA1 VAL 233 HB -0.36 0.02 0.17 -0.04 2.12 1.91 1aorA1 VAL 233 HG13 -1.11 -0.00 -0.07 -0.04 0.97 -0.25 1aorA1 VAL 233 HG23 -0.21 0.02 0.00 -0.04 0.95 0.72 1aorA1 ALA 234 H -0.01 0.19 0.06 -0.55 8.40 8.09 1aorA1 ALA 234 HA -0.03 -0.10 0.28 -0.75 4.34 3.74 1aorA1 ALA 234 HB3 0.10 0.04 0.17 -0.04 1.41 1.67 1aorA1 GLY 235 H -0.00 0.21 -0.53 -0.55 8.43 7.56 1aorA1 GLY 235 HA2 -0.00 0.11 0.77 -0.51 4.01 4.38 1aorA1 GLY 235 HA3 0.00 0.25 0.25 -0.51 4.01 4.00 1aorA1 GLY 236 H -0.04 0.10 -0.30 -0.55 8.43 7.64 1aorA1 GLY 236 HA2 -0.05 0.22 0.96 -0.51 4.01 4.63 1aorA1 GLY 236 HA3 -0.03 -0.01 0.33 -0.51 4.01 3.79 1aorA1 GLY 237 H -0.05 0.53 0.39 -0.55 8.43 8.76 1aorA1 GLY 237 HA2 0.02 0.01 0.40 -0.51 4.01 3.94 1aorA1 GLY 237 HA3 -0.05 -0.04 0.43 -0.51 4.01 3.83 1aorA1 LEU 238 H -0.14 0.45 0.00 -0.55 8.37 8.14 1aorA1 LEU 238 HA -0.10 -0.06 0.25 -0.75 4.35 3.70 1aorA1 LEU 238 HB2 -0.10 0.23 -0.04 -0.04 1.64 1.69 1aorA1 LEU 238 HB3 -0.06 -0.10 -0.17 -0.04 1.64 1.26 1aorA1 LEU 238 HG -0.36 -0.00 -0.11 -0.04 1.64 1.12 1aorA1 LEU 238 HD13 -0.27 -0.02 -0.09 -0.04 0.93 0.52 1aorA1 LEU 238 HD23 -0.34 -0.02 -0.17 -0.04 0.89 0.32 1aorA1 PRO 239 HA -0.02 0.20 0.28 -0.51 4.44 4.38 1aorA1 PRO 239 HB2 -0.05 -0.02 -0.05 -0.04 2.28 2.12 1aorA1 PRO 239 HB3 -0.02 0.33 0.10 -0.04 2.02 2.39 1aorA1 PRO 239 HG2 -0.07 0.14 -0.23 -0.04 2.03 1.83 1aorA1 PRO 239 HG3 -0.03 0.16 -0.24 -0.04 2.03 1.87 1aorA1 PRO 239 HD2 -0.07 -0.06 -0.43 -0.04 3.68 3.08 1aorA1 PRO 239 HD3 -0.03 0.14 -0.12 -0.04 3.65 3.59 1aorA1 LYS 240 H -0.17 0.41 -0.33 -0.55 8.42 7.78 1aorA1 LYS 240 HA -0.24 0.08 0.49 -0.75 4.32 3.90 1aorA1 LYS 240 HB2 -0.47 0.21 0.19 -0.04 1.87 1.77 1aorA1 LYS 240 HB3 -1.28 -0.12 -0.06 -0.04 1.79 0.29 1aorA1 LYS 240 HG2 -0.28 -0.04 0.02 -0.04 1.46 1.13 1aorA1 LYS 240 HG3 -0.19 0.05 0.02 -0.04 1.46 1.30 1aorA1 LYS 240 HD2 -0.17 0.02 -0.04 -0.04 1.69 1.46 1aorA1 LYS 240 HD3 -0.34 -0.09 -0.03 -0.04 1.68 1.18 1aorA1 LYS 240 HE2 -0.10 -0.02 -0.00 -0.04 2.99 2.83 1aorA1 LYS 240 HE3 -0.08 0.05 0.01 -0.04 2.99 2.93 1aorA1 TYR 241 H -0.14 0.67 0.14 -0.55 8.29 8.41 1aorA1 TYR 241 HA -0.01 0.30 1.02 -0.75 4.56 5.12 1aorA1 TYR 241 HB2 -0.04 0.01 0.02 -0.04 3.06 3.01 1aorA1 TYR 241 HB3 -0.02 -0.29 -0.02 -0.04 2.98 2.61 1aorA1 TYR 241 HD2 -0.02 0.07 -0.08 -0.04 7.15 7.08 1aorA1 TYR 241 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.79 1aorA1 GLY 242 H 0.01 0.66 0.07 -0.55 8.43 8.62 1aorA1 GLY 242 HA2 0.03 0.21 0.45 -0.51 4.01 4.19 1aorA1 GLY 242 HA3 0.07 0.05 0.52 -0.51 4.01 4.14 1aorA1 THR 243 H 0.08 0.19 0.23 -0.55 8.28 8.23 1aorA1 THR 243 HA -0.09 0.15 0.46 -0.75 4.39 4.16 1aorA1 THR 243 HB 0.14 -0.01 0.21 -0.04 4.32 4.62 1aorA1 THR 243 HG23 0.12 0.04 0.10 -0.04 1.22 1.44 1aorA1 ALA 244 H 0.10 0.28 -0.31 -0.55 8.40 7.93 1aorA1 ALA 244 HA 0.23 -0.04 0.41 -0.75 4.34 4.18 1aorA1 ALA 244 HB3 0.10 0.11 0.05 -0.04 1.41 1.63 1aorA1 VAL 245 H 0.02 0.57 -0.56 -0.55 8.24 7.72 1aorA1 VAL 245 HA -0.06 -0.06 0.40 -0.75 4.13 3.66 1aorA1 VAL 245 HB -0.06 -0.02 -0.16 -0.04 2.12 1.84 1aorA1 VAL 245 HG13 0.13 0.01 0.02 -0.04 0.97 1.08 1aorA1 VAL 245 HG23 -0.07 0.14 -0.08 -0.04 0.95 0.90 1aorA1 LEU 246 H -0.13 0.41 -0.30 -0.55 8.37 7.80 1aorA1 LEU 246 HA -0.18 0.08 0.45 -0.75 4.35 3.95 1aorA1 LEU 246 HB2 -0.83 0.04 0.11 -0.04 1.64 0.92 1aorA1 LEU 246 HB3 -0.72 -0.01 0.02 -0.04 1.64 0.89 1aorA1 LEU 246 HG -0.20 0.02 0.06 -0.04 1.64 1.48 1aorA1 LEU 246 HD13 -0.13 -0.01 0.03 -0.04 0.93 0.77 1aorA1 LEU 246 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.74 1aorA1 VAL 247 H 0.01 0.42 -0.26 -0.55 8.24 7.86 1aorA1 VAL 247 HA -0.02 0.05 0.30 -0.75 4.13 3.71 1aorA1 VAL 247 HB -0.04 -0.11 0.20 -0.04 2.12 2.13 1aorA1 VAL 247 HG13 -0.17 0.03 -0.22 -0.04 0.97 0.57 1aorA1 VAL 247 HG23 0.22 0.08 0.11 -0.04 0.95 1.31 1aorA1 ASN 248 H -0.10 0.16 -0.04 -0.55 8.53 8.01 1aorA1 ASN 248 HA -0.07 0.03 0.34 -0.75 4.76 4.30 1aorA1 ASN 248 HB2 -0.06 0.08 0.09 -0.04 2.88 2.95 1aorA1 ASN 248 HB3 -0.01 0.07 0.02 -0.04 2.79 2.82 1aorA1 ASN 248 HD21 -0.09 -0.03 0.06 -0.04 7.03 6.93 1aorA1 ASN 248 HD22 -0.07 0.08 0.07 -0.04 7.74 7.77 1aorA1 ILE 249 H -0.09 0.17 -0.33 -0.55 8.25 7.45 1aorA1 ILE 249 HA -0.04 0.10 0.48 -0.75 4.18 3.96 1aorA1 ILE 249 HB -0.09 0.02 0.15 -0.04 1.89 1.93 1aorA1 ILE 249 HG12 -0.04 0.03 -0.00 -0.04 1.49 1.44 1aorA1 ILE 249 HG13 -0.07 -0.00 0.05 -0.04 1.21 1.14 1aorA1 ILE 249 HG23 -0.04 0.01 -0.16 -0.04 0.93 0.70 1aorA1 ILE 249 HD13 -0.07 -0.01 -0.07 -0.04 0.88 0.69 1aorA1 ILE 250 H -0.09 0.77 0.09 -0.55 8.25 8.47 1aorA1 ILE 250 HA 0.02 0.07 0.40 -0.75 4.18 3.92 1aorA1 ILE 250 HB 0.03 0.04 0.06 -0.04 1.89 1.98 1aorA1 ILE 250 HG12 -0.11 0.07 0.08 -0.04 1.49 1.49 1aorA1 ILE 250 HG13 0.04 -0.05 -0.02 -0.04 1.21 1.14 1aorA1 ILE 250 HG23 0.21 0.01 -0.19 -0.04 0.93 0.92 1aorA1 ILE 250 HD13 0.09 -0.00 -0.07 -0.04 0.88 0.86 1aorA1 ASN 251 H -0.13 0.51 -0.25 -0.55 8.53 8.11 1aorA1 ASN 251 HA 0.09 0.02 0.51 -0.75 4.76 4.62 1aorA1 ASN 251 HB2 -0.35 0.03 0.11 -0.04 2.88 2.63 1aorA1 ASN 251 HB3 -0.08 0.05 0.13 -0.04 2.79 2.85 1aorA1 ASN 251 HD21 0.04 0.05 -0.05 -0.04 7.03 7.03 1aorA1 ASN 251 HD22 0.00 0.02 -0.05 -0.04 7.74 7.67 1aorA1 GLU 252 H -0.02 0.50 -0.06 -0.55 8.60 8.47 1aorA1 GLU 252 HA 0.01 0.03 0.47 -0.75 4.29 4.05 1aorA1 GLU 252 HB2 -0.00 -0.04 0.15 -0.04 2.09 2.16 1aorA1 GLU 252 HB3 -0.01 -0.01 0.18 -0.04 1.99 2.11 1aorA1 GLU 252 HG2 -0.02 0.13 0.24 -0.04 2.34 2.65 1aorA1 GLU 252 HG3 -0.01 0.03 -0.14 -0.04 2.34 2.18 1aorA1 ASN 253 H 0.01 0.31 -0.37 -0.55 8.53 7.94 1aorA1 ASN 253 HA 0.01 0.10 0.57 -0.75 4.76 4.68 1aorA1 ASN 253 HB2 0.01 0.01 0.10 -0.04 2.88 2.96 1aorA1 ASN 253 HB3 -0.01 -0.00 0.09 -0.04 2.79 2.83 1aorA1 ASN 253 HD21 -0.02 -0.06 -0.00 -0.04 7.03 6.91 1aorA1 ASN 253 HD22 -0.02 0.57 0.07 -0.04 7.74 8.32 1aorA1 GLY 254 H 0.05 0.31 -0.53 -0.55 8.43 7.71 1aorA1 GLY 254 HA2 0.08 0.09 0.34 -0.51 4.01 4.02 1aorA1 GLY 254 HA3 0.07 -0.06 0.42 -0.51 4.01 3.92 1aorA1 LEU 255 H 0.11 0.38 0.02 -0.55 8.37 8.33 1aorA1 LEU 255 HA 0.12 0.13 0.56 -0.75 4.35 4.40 1aorA1 LEU 255 HB2 0.11 -0.17 0.25 -0.04 1.64 1.79 1aorA1 LEU 255 HB3 0.08 0.13 -0.02 -0.04 1.64 1.80 1aorA1 LEU 255 HG 0.01 0.16 -0.14 -0.04 1.64 1.63 1aorA1 LEU 255 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.82 1aorA1 LEU 255 HD23 0.07 -0.02 -0.08 -0.04 0.89 0.82 1aorA1 TYR 256 H 0.21 0.57 0.04 -0.55 8.29 8.56 1aorA1 TYR 256 HA -0.08 0.13 0.46 -0.75 4.56 4.32 1aorA1 TYR 256 HB2 0.07 -0.01 -0.27 -0.04 3.06 2.80 1aorA1 TYR 256 HB3 0.09 -0.02 0.01 -0.04 2.98 3.01 1aorA1 TYR 256 HD2 0.11 0.01 -0.08 -0.04 7.15 7.15 1aorA1 TYR 256 HE2 0.11 -0.06 -0.05 -0.04 6.85 6.81 1aorA1 PRO 257 HA -0.10 0.27 0.30 -0.51 4.44 4.40 1aorA1 PRO 257 HB2 -0.35 -0.07 -0.15 -0.04 2.28 1.66 1aorA1 PRO 257 HB3 -1.08 0.05 -0.11 -0.04 2.02 0.84 1aorA1 PRO 257 HG2 -0.91 0.07 -0.21 -0.04 2.03 0.93 1aorA1 PRO 257 HG3 -0.18 0.05 -0.24 -0.04 2.03 1.62 1aorA1 PRO 257 HD2 -1.01 -0.03 -0.07 -0.04 3.68 2.54 1aorA1 PRO 257 HD3 -0.33 0.38 0.08 -0.04 3.65 3.74 1aorA1 VAL 258 H -0.08 0.64 0.19 -0.55 8.24 8.44 1aorA1 VAL 258 HA -0.25 0.18 0.61 -0.75 4.13 3.91 1aorA1 VAL 258 HB -0.05 -0.03 -0.08 -0.04 2.12 1.92 1aorA1 VAL 258 HG13 -0.10 0.02 -0.09 -0.04 0.97 0.75 1aorA1 VAL 258 HG23 0.03 0.08 -0.46 -0.04 0.95 0.56 1aorA1 LYS 259 H -0.32 0.36 0.12 -0.55 8.42 8.02 1aorA1 LYS 259 HA -0.67 0.22 0.36 -0.75 4.32 3.47 1aorA1 LYS 259 HB2 -0.66 0.03 -0.14 -0.04 1.87 1.06 1aorA1 LYS 259 HB3 -2.04 0.07 0.10 -0.04 1.79 -0.13 1aorA1 LYS 259 HG2 -1.14 0.02 -0.09 -0.04 1.46 0.21 1aorA1 LYS 259 HG3 -0.49 -0.09 -0.12 -0.04 1.46 0.72 1aorA1 LYS 259 HD2 -0.54 0.01 -0.09 -0.04 1.69 1.04 1aorA1 LYS 259 HD3 -1.34 0.04 -0.03 -0.04 1.68 0.31 1aorA1 LYS 259 HE2 -0.21 0.00 -0.04 -0.04 2.99 2.70 1aorA1 LYS 259 HE3 -0.16 -0.05 -0.05 -0.04 2.99 2.68 1aorA1 ASN 260 H -0.02 0.29 0.07 -0.55 8.53 8.32 1aorA1 ASN 260 HA 0.28 -0.03 0.25 -0.75 4.76 4.50 1aorA1 ASN 260 HB2 0.51 -0.01 -0.13 -0.04 2.88 3.21 1aorA1 ASN 260 HB3 0.31 0.16 0.16 -0.04 2.79 3.38 1aorA1 ASN 260 HD21 0.14 0.26 0.13 -0.04 7.03 7.52 1aorA1 ASN 260 HD22 0.20 -0.01 0.08 -0.04 7.74 7.97 1aorA1 PHE 261 H -0.08 -0.03 -0.45 -0.55 8.34 7.22 1aorA1 PHE 261 HA 0.12 -0.09 0.12 -0.75 4.62 4.02 1aorA1 PHE 261 HB2 0.11 0.22 -0.14 -0.04 3.15 3.30 1aorA1 PHE 261 HB3 0.24 -0.02 0.08 -0.04 3.06 3.33 1aorA1 PHE 261 HD2 0.29 -0.04 -0.26 -0.04 7.28 7.24 1aorA1 PHE 261 HE2 0.16 0.06 -0.16 -0.04 7.38 7.40 1aorA1 PHE 261 HZ -0.10 0.15 -0.28 -0.04 7.32 7.06 1aorA1 GLN 262 H -0.04 0.41 -0.30 -0.55 8.47 8.00 1aorA1 GLN 262 HA 0.02 0.10 0.47 -0.75 4.36 4.19 1aorA1 GLN 262 HB2 -0.18 0.02 0.10 -0.04 2.15 2.05 1aorA1 GLN 262 HB3 -0.07 -0.09 0.02 -0.04 2.02 1.84 1aorA1 GLN 262 HG2 -0.01 -0.06 0.04 -0.04 2.40 2.33 1aorA1 GLN 262 HG3 -0.01 0.18 0.00 -0.04 2.39 2.52 1aorA1 GLN 262 HE21 0.28 -0.10 0.02 -0.04 6.97 7.14 1aorA1 GLN 262 HE22 0.17 0.05 0.04 -0.04 7.69 7.91 1aorA1 THR 263 H -0.02 0.24 -0.00 -0.55 8.28 7.95 1aorA1 THR 263 HA 0.05 0.22 0.59 -0.75 4.39 4.51 1aorA1 THR 263 HB -0.00 0.14 -0.16 -0.04 4.32 4.26 1aorA1 THR 263 HG23 -0.02 -0.00 -0.14 -0.04 1.22 1.02 1aorA1 GLY 264 H 0.07 0.17 0.01 -0.55 8.43 8.14 1aorA1 GLY 264 HA2 0.08 0.19 0.44 -0.51 4.01 4.21 1aorA1 GLY 264 HA3 0.11 0.15 0.01 -0.51 4.01 3.77 1aorA1 VAL 265 H 0.08 0.15 -0.12 -0.55 8.24 7.80 1aorA1 VAL 265 HA 0.16 0.18 0.93 -0.75 4.13 4.65 1aorA1 VAL 265 HB 0.05 -0.03 0.01 -0.04 2.12 2.11 1aorA1 VAL 265 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 1aorA1 VAL 265 HG23 0.07 0.02 -0.17 -0.04 0.95 0.82 1aorA1 TYR 266 H 0.30 0.19 0.05 -0.55 8.29 8.27 1aorA1 TYR 266 HA 0.04 0.28 0.89 -0.75 4.56 5.01 1aorA1 TYR 266 HB2 0.22 0.12 -0.16 -0.04 3.06 3.20 1aorA1 TYR 266 HB3 0.33 -0.07 0.07 -0.04 2.98 3.27 1aorA1 TYR 266 HD2 0.16 0.05 -0.11 -0.04 7.15 7.20 1aorA1 TYR 266 HE2 0.16 0.10 -0.23 -0.04 6.85 6.85 1aorA1 PRO 267 HA -0.25 0.10 0.32 -0.51 4.44 4.09 1aorA1 PRO 267 HB2 -0.86 0.04 -0.03 -0.04 2.28 1.39 1aorA1 PRO 267 HB3 -0.33 0.07 0.07 -0.04 2.02 1.79 1aorA1 PRO 267 HG2 -0.78 -0.04 0.03 -0.04 2.03 1.20 1aorA1 PRO 267 HG3 -0.31 0.11 0.04 -0.04 2.03 1.82 1aorA1 PRO 267 HD2 -0.07 0.13 0.21 -0.04 3.68 3.90 1aorA1 PRO 267 HD3 -0.11 0.22 0.04 -0.04 3.65 3.76 1aorA1 TYR 268 H -1.22 0.13 -0.32 -0.55 8.29 6.33 1aorA1 TYR 268 HA -0.11 0.25 0.90 -0.75 4.56 4.85 1aorA1 TYR 268 HB2 -0.28 0.02 -0.03 -0.04 3.06 2.73 1aorA1 TYR 268 HB3 -0.03 -0.03 0.14 -0.04 2.98 3.02 1aorA1 TYR 268 HD2 -0.18 0.01 -0.06 -0.04 7.15 6.88 1aorA1 TYR 268 HE2 -0.04 0.05 -0.04 -0.04 6.85 6.77 1aorA1 ALA 269 H -0.03 0.53 -0.31 -0.55 8.40 8.04 1aorA1 ALA 269 HA 0.42 0.04 0.26 -0.75 4.34 4.30 1aorA1 ALA 269 HB3 0.10 0.02 0.04 -0.04 1.41 1.53 1aorA1 TYR 270 H 0.17 0.20 -0.29 -0.55 8.29 7.82 1aorA1 TYR 270 HA 0.00 -0.02 0.29 -0.75 4.56 4.07 1aorA1 TYR 270 HB2 -0.01 0.04 0.07 -0.04 3.06 3.12 1aorA1 TYR 270 HB3 0.02 0.05 0.01 -0.04 2.98 3.02 1aorA1 TYR 270 HD2 -0.02 0.02 -0.11 -0.04 7.15 7.00 1aorA1 TYR 270 HE2 -0.05 0.04 -0.02 -0.04 6.85 6.78 1aorA1 GLU 271 H 0.18 0.32 -0.24 -0.55 8.60 8.31 1aorA1 GLU 271 HA 0.06 0.05 0.46 -0.75 4.29 4.11 1aorA1 GLU 271 HB2 0.15 0.17 0.09 -0.04 2.09 2.46 1aorA1 GLU 271 HB3 0.10 -0.06 0.11 -0.04 1.99 2.10 1aorA1 GLU 271 HG2 0.14 0.01 0.04 -0.04 2.34 2.50 1aorA1 GLU 271 HG3 0.20 -0.07 0.06 -0.04 2.34 2.49 1aorA1 GLN 272 H 0.07 0.43 -0.38 -0.55 8.47 8.04 1aorA1 GLN 272 HA 0.06 0.16 0.92 -0.75 4.36 4.75 1aorA1 GLN 272 HB2 0.09 -0.08 0.16 -0.04 2.15 2.28 1aorA1 GLN 272 HB3 0.12 0.11 -0.05 -0.04 2.02 2.16 1aorA1 GLN 272 HG2 0.23 0.10 0.04 -0.04 2.40 2.73 1aorA1 GLN 272 HG3 0.18 -0.06 -0.04 -0.04 2.39 2.42 1aorA1 GLN 272 HE21 0.09 0.36 0.12 -0.04 6.97 7.51 1aorA1 GLN 272 HE22 0.19 0.16 0.00 -0.04 7.69 8.00 1aorA1 SER 273 H -0.18 0.40 -0.14 -0.55 8.46 7.99 1aorA1 SER 273 HA -0.04 0.13 0.69 -0.75 4.49 4.52 1aorA1 SER 273 HB2 -0.21 -0.11 0.18 -0.04 3.95 3.77 1aorA1 SER 273 HB3 -0.20 0.07 0.08 -0.04 3.93 3.84 1aorA1 GLY 274 H -0.07 0.34 0.10 -0.55 8.43 8.25 1aorA1 GLY 274 HA2 0.04 0.11 0.30 -0.51 4.01 3.94 1aorA1 GLY 274 HA3 0.02 0.09 0.12 -0.51 4.01 3.73 1aorA1 GLU 275 H -0.30 0.00 -0.19 -0.55 8.60 7.56 1aorA1 GLU 275 HA -0.29 0.19 0.44 -0.75 4.29 3.87 1aorA1 GLU 275 HB2 -0.31 -0.07 0.09 -0.04 2.09 1.75 1aorA1 GLU 275 HB3 -0.14 0.09 0.00 -0.04 1.99 1.90 1aorA1 GLU 275 HG2 -0.35 0.07 0.02 -0.04 2.34 2.04 1aorA1 GLU 275 HG3 -1.34 0.07 -0.00 -0.04 2.34 1.03 1aorA1 ALA 276 H -0.40 0.06 -0.14 -0.55 8.40 7.37 1aorA1 ALA 276 HA -0.09 0.07 0.43 -0.75 4.34 4.00 1aorA1 ALA 276 HB3 -0.31 0.03 0.10 -0.04 1.41 1.19 1aorA1 MET 277 H -0.06 0.60 -0.17 -0.55 8.47 8.29 1aorA1 MET 277 HA 0.07 -0.03 0.40 -0.75 4.52 4.21 1aorA1 MET 277 HB2 0.08 -0.01 -0.02 -0.04 2.15 2.15 1aorA1 MET 277 HB3 0.06 0.10 0.05 -0.04 2.03 2.20 1aorA1 MET 277 HG2 0.11 -0.00 -0.26 -0.04 2.63 2.43 1aorA1 MET 277 HG3 0.16 -0.05 -0.04 -0.04 2.56 2.59 1aorA1 MET 277 HE3 0.08 0.00 -0.09 -0.04 2.10 2.05 1aorA1 ALA 278 H 0.05 0.44 -0.27 -0.55 8.40 8.08 1aorA1 ALA 278 HA 0.07 0.01 0.53 -0.75 4.34 4.19 1aorA1 ALA 278 HB3 0.20 0.05 0.16 -0.04 1.41 1.77 1aorA1 ALA 279 H 0.00 0.30 -0.23 -0.55 8.40 7.93 1aorA1 ALA 279 HA 0.00 0.11 0.54 -0.75 4.34 4.24 1aorA1 ALA 279 HB3 0.01 -0.03 0.10 -0.04 1.41 1.45 1aorA1 LYS 280 H -0.14 0.31 -0.08 -0.55 8.42 7.95 1aorA1 LYS 280 HA -0.26 0.22 1.04 -0.75 4.32 4.57 1aorA1 LYS 280 HB2 -0.64 -0.02 0.13 -0.04 1.87 1.31 1aorA1 LYS 280 HB3 -1.26 -0.08 0.01 -0.04 1.79 0.42 1aorA1 LYS 280 HG2 -0.21 0.00 -0.01 -0.04 1.46 1.20 1aorA1 LYS 280 HG3 -0.16 0.06 -0.01 -0.04 1.46 1.30 1aorA1 LYS 280 HD2 -0.19 -0.07 0.02 -0.04 1.69 1.41 1aorA1 LYS 280 HD3 -0.06 -0.05 0.02 -0.04 1.68 1.55 1aorA1 LYS 280 HE2 -0.07 -0.01 -0.08 -0.04 2.99 2.79 1aorA1 LYS 280 HE3 -0.08 -0.03 -0.07 -0.04 2.99 2.78 1aorA1 TYR 281 H -0.11 0.37 0.20 -0.55 8.29 8.20 1aorA1 TYR 281 HA 0.01 0.29 1.09 -0.75 4.56 5.19 1aorA1 TYR 281 HB2 0.01 -0.01 0.03 -0.04 3.06 3.05 1aorA1 TYR 281 HB3 0.00 -0.05 0.10 -0.04 2.98 2.99 1aorA1 TYR 281 HD2 0.01 0.11 0.01 -0.04 7.15 7.24 1aorA1 TYR 281 HE2 0.01 -0.05 -0.04 -0.04 6.85 6.74 1aorA1 LEU 282 H 0.06 0.37 0.19 -0.55 8.37 8.45 1aorA1 LEU 282 HA 0.07 -0.02 0.59 -0.75 4.35 4.24 1aorA1 LEU 282 HB2 0.07 -0.07 0.06 -0.04 1.64 1.65 1aorA1 LEU 282 HB3 0.04 0.17 0.20 -0.04 1.64 2.00 1aorA1 LEU 282 HG 0.03 0.01 -0.24 -0.04 1.64 1.40 1aorA1 LEU 282 HD13 0.05 0.01 -0.04 -0.04 0.93 0.91 1aorA1 LEU 282 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 1aorA1 VAL 283 H 0.04 0.67 0.53 -0.55 8.24 8.92 1aorA1 VAL 283 HA 0.03 0.13 0.79 -0.75 4.13 4.32 1aorA1 VAL 283 HB 0.02 -0.01 0.12 -0.04 2.12 2.21 1aorA1 VAL 283 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 1aorA1 VAL 283 HG23 0.03 -0.01 -0.11 -0.04 0.95 0.82 1aorA1 ARG 284 H 0.03 0.35 0.38 -0.55 8.46 8.66 1aorA1 ARG 284 HA 0.01 0.13 0.55 -0.75 4.34 4.28 1aorA1 ARG 284 HB2 0.02 0.02 0.16 -0.04 1.90 2.06 1aorA1 ARG 284 HB3 0.02 0.10 -0.12 -0.04 1.80 1.76 1aorA1 ARG 284 HG2 0.02 -0.12 -0.11 -0.04 1.67 1.43 1aorA1 ARG 284 HG3 0.03 0.05 -0.32 -0.04 1.67 1.39 1aorA1 ARG 284 HD2 0.03 0.05 -0.05 -0.04 3.22 3.21 1aorA1 ARG 284 HD3 0.02 0.00 -0.08 -0.04 3.22 3.12 1aorA1 ASN 285 H 0.01 0.15 0.21 -0.55 8.53 8.35 1aorA1 ASN 285 HA 0.03 0.22 0.92 -0.75 4.76 5.19 1aorA1 ASN 285 HB2 0.02 0.17 0.13 -0.04 2.88 3.16 1aorA1 ASN 285 HB3 0.00 0.05 0.11 -0.04 2.79 2.90 1aorA1 ASN 285 HD21 0.00 -0.12 -0.01 -0.04 7.03 6.86 1aorA1 ASN 285 HD22 0.01 0.55 0.18 -0.04 7.74 8.44 1aorA1 LYS 286 H 0.06 0.55 0.08 -0.55 8.42 8.55 1aorA1 LYS 286 HA 0.07 0.23 0.81 -0.75 4.32 4.68 1aorA1 LYS 286 HB2 0.07 0.09 -0.31 -0.04 1.87 1.67 1aorA1 LYS 286 HB3 0.08 -0.12 -0.15 -0.04 1.79 1.55 1aorA1 LYS 286 HG2 0.15 -0.09 -0.34 -0.04 1.46 1.13 1aorA1 LYS 286 HG3 0.12 0.10 -0.03 -0.04 1.46 1.60 1aorA1 LYS 286 HD2 0.08 0.04 -0.11 -0.04 1.69 1.67 1aorA1 LYS 286 HD3 0.11 -0.08 -0.12 -0.04 1.68 1.55 1aorA1 LYS 286 HE2 0.22 -0.10 -0.07 -0.04 2.99 3.00 1aorA1 LYS 286 HE3 0.14 0.07 -0.05 -0.04 2.99 3.11 1aorA1 PRO 287 HA 0.07 -0.18 0.78 -0.51 4.44 4.61 1aorA1 PRO 287 HB2 0.04 0.16 0.10 -0.04 2.28 2.54 1aorA1 PRO 287 HB3 0.05 -0.01 0.05 -0.04 2.02 2.07 1aorA1 PRO 287 HG2 0.12 0.02 0.05 -0.04 2.03 2.19 1aorA1 PRO 287 HG3 0.06 0.11 0.04 -0.04 2.03 2.20 1aorA1 PRO 287 HD2 0.10 0.13 0.22 -0.04 3.68 4.08 1aorA1 PRO 287 HD3 0.06 0.23 0.05 -0.04 3.65 3.95 1aorA1 CYS 288 H 0.04 -0.06 0.20 -0.55 8.50 8.13 1aorA1 CYS 288 HA -0.08 0.12 0.63 -0.75 4.58 4.51 1aorA1 CYS 288 HB2 -0.02 0.06 0.08 -0.04 2.97 3.05 1aorA1 CYS 288 HB3 -0.08 0.05 0.30 -0.04 2.97 3.21 1aorA1 TYR 289 H -0.47 0.57 0.28 -0.55 8.29 8.11 1aorA1 TYR 289 HA -0.20 0.04 0.37 -0.75 4.56 4.03 1aorA1 TYR 289 HB2 -0.53 0.02 0.26 -0.04 3.06 2.77 1aorA1 TYR 289 HB3 -0.20 -0.06 0.17 -0.04 2.98 2.85 1aorA1 TYR 289 HD2 0.15 0.01 -0.16 -0.04 7.15 7.11 1aorA1 TYR 289 HE2 0.22 0.14 -0.02 -0.04 6.85 7.15 1aorA1 ALA 290 H -0.57 0.16 0.15 -0.55 8.40 7.59 1aorA1 ALA 290 HA -0.30 0.06 0.28 -0.75 4.34 3.63 1aorA1 ALA 290 HB3 -0.28 0.06 -0.02 -0.04 1.41 1.13 1aorA1 CYS 291 H -0.08 0.42 -0.35 -0.55 8.50 7.95 1aorA1 CYS 291 HA -0.01 0.09 0.83 -0.75 4.58 4.74 1aorA1 CYS 291 HB2 0.01 0.03 -0.03 -0.04 2.97 2.94 1aorA1 CYS 291 HB3 0.01 0.11 0.14 -0.04 2.97 3.19 1aorA1 PRO 292 HA -0.00 0.19 0.54 -0.51 4.44 4.66 1aorA1 PRO 292 HB2 -0.00 0.10 0.08 -0.04 2.28 2.42 1aorA1 PRO 292 HB3 -0.01 0.05 0.07 -0.04 2.02 2.08 1aorA1 PRO 292 HG2 0.02 0.04 -0.03 -0.04 2.03 2.02 1aorA1 PRO 292 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 1aorA1 PRO 292 HD2 0.02 -0.04 0.25 -0.04 3.68 3.87 1aorA1 PRO 292 HD3 -0.01 0.31 0.31 -0.04 3.65 4.22 1aorA1 ILE 293 H 0.04 -0.14 -0.25 -0.55 8.25 7.35 1aorA1 ILE 293 HA 0.03 0.40 0.69 -0.75 4.18 4.54 1aorA1 ILE 293 HB 0.10 -0.23 0.04 -0.04 1.89 1.75 1aorA1 ILE 293 HG12 0.06 0.30 -0.04 -0.04 1.49 1.77 1aorA1 ILE 293 HG13 0.06 -0.09 -0.09 -0.04 1.21 1.05 1aorA1 ILE 293 HG23 0.06 0.05 -0.20 -0.04 0.93 0.79 1aorA1 ILE 293 HD13 0.15 -0.03 -0.12 -0.04 0.88 0.84 1aorA1 GLY 294 H 0.05 -0.09 -0.05 -0.55 8.43 7.80 1aorA1 GLY 294 HA2 0.06 -0.14 0.13 -0.51 4.01 3.55 1aorA1 GLY 294 HA3 0.04 0.22 0.16 -0.51 4.01 3.92 1aorA1 CYS 295 H 0.10 -0.09 -0.03 -0.55 8.50 7.93 1aorA1 CYS 295 HA 0.03 0.45 0.30 -0.75 4.58 4.61 1aorA1 CYS 295 HB2 0.04 -0.07 0.01 -0.04 2.97 2.92 1aorA1 CYS 295 HB3 0.09 0.01 -0.15 -0.04 2.97 2.88 1aorA1 GLY 296 H 0.09 0.10 -0.07 -0.55 8.43 8.00 1aorA1 GLY 296 HA2 0.09 -0.15 0.44 -0.51 4.01 3.89 1aorA1 GLY 296 HA3 0.09 0.20 0.39 -0.51 4.01 4.17 1aorA1 ARG 297 H 0.07 -0.07 0.26 -0.55 8.46 8.16 1aorA1 ARG 297 HA 0.04 0.33 0.88 -0.75 4.34 4.84 1aorA1 ARG 297 HB2 0.04 -0.16 0.02 -0.04 1.90 1.76 1aorA1 ARG 297 HB3 0.05 0.12 -0.07 -0.04 1.80 1.86 1aorA1 ARG 297 HG2 0.08 -0.16 0.07 -0.04 1.67 1.62 1aorA1 ARG 297 HG3 0.07 0.06 -0.07 -0.04 1.67 1.70 1aorA1 ARG 297 HD2 0.08 -0.06 -0.14 -0.04 3.22 3.06 1aorA1 ARG 297 HD3 0.07 0.07 -0.13 -0.04 3.22 3.19 1aorA1 VAL 298 H 0.03 0.57 0.31 -0.55 8.24 8.61 1aorA1 VAL 298 HA -0.01 0.24 1.09 -0.75 4.13 4.70 1aorA1 VAL 298 HB 0.02 -0.02 0.24 -0.04 2.12 2.32 1aorA1 VAL 298 HG13 0.01 0.00 -0.02 -0.04 0.97 0.92 1aorA1 VAL 298 HG23 0.03 -0.02 -0.27 -0.04 0.95 0.66 1aorA1 ASN 299 H -0.02 0.56 0.23 -0.55 8.53 8.76 1aorA1 ASN 299 HA 0.05 0.24 0.98 -0.75 4.76 5.27 1aorA1 ASN 299 HB2 -0.01 0.01 -0.10 -0.04 2.88 2.74 1aorA1 ASN 299 HB3 0.03 -0.03 -0.09 -0.04 2.79 2.66 1aorA1 ASN 299 HD21 0.06 -0.11 -0.21 -0.04 7.03 6.74 1aorA1 ASN 299 HD22 0.02 0.45 -0.07 -0.04 7.74 8.10 1aorA1 ARG 300 H 0.07 0.49 0.19 -0.55 8.46 8.65 1aorA1 ARG 300 HA -0.03 0.25 0.67 -0.75 4.34 4.48 1aorA1 ARG 300 HB2 0.01 -0.02 -0.12 -0.04 1.90 1.73 1aorA1 ARG 300 HB3 0.03 0.05 -0.14 -0.04 1.80 1.71 1aorA1 ARG 300 HG2 0.03 0.01 -0.10 -0.04 1.67 1.56 1aorA1 ARG 300 HG3 0.05 0.00 -0.22 -0.04 1.67 1.46 1aorA1 ARG 300 HD2 -0.00 0.06 -0.29 -0.04 3.22 2.95 1aorA1 ARG 300 HD3 0.00 -0.05 -0.15 -0.04 3.22 2.98 1aorA1 LEU 301 H -0.06 0.59 0.17 -0.55 8.37 8.52 1aorA1 LEU 301 HA -0.02 0.27 0.86 -0.75 4.35 4.71 1aorA1 LEU 301 HB2 -0.12 -0.09 0.07 -0.04 1.64 1.46 1aorA1 LEU 301 HB3 -0.12 -0.11 0.06 -0.04 1.64 1.43 1aorA1 LEU 301 HG -0.23 0.04 -0.26 -0.04 1.64 1.15 1aorA1 LEU 301 HD13 -0.20 -0.02 -0.04 -0.04 0.93 0.62 1aorA1 LEU 301 HD23 -0.70 0.04 0.04 -0.04 0.89 0.22 1aorA1 PRO 302 HA 0.01 0.11 0.33 -0.51 4.44 4.38 1aorA1 PRO 302 HB2 0.01 -0.02 0.05 -0.04 2.28 2.28 1aorA1 PRO 302 HB3 0.02 0.06 0.09 -0.04 2.02 2.14 1aorA1 PRO 302 HG2 0.05 0.04 0.08 -0.04 2.03 2.15 1aorA1 PRO 302 HG3 0.04 0.10 0.06 -0.04 2.03 2.19 1aorA1 PRO 302 HD2 0.01 0.02 0.20 -0.04 3.68 3.86 1aorA1 PRO 302 HD3 0.07 0.24 0.21 -0.04 3.65 4.13 1aorA1 THR 303 H -0.03 -0.01 -0.32 -0.55 8.28 7.38 1aorA1 THR 303 HA -0.01 0.17 0.47 -0.75 4.39 4.26 1aorA1 THR 303 HB 0.00 0.06 -0.04 -0.04 4.32 4.30 1aorA1 THR 303 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.17 1aorA1 VAL 304 H -0.08 -0.00 -0.02 -0.55 8.24 7.58 1aorA1 VAL 304 HA -0.06 0.21 0.72 -0.75 4.13 4.24 1aorA1 VAL 304 HB -0.36 0.03 0.04 -0.04 2.12 1.79 1aorA1 VAL 304 HG13 -0.05 -0.02 -0.05 -0.04 0.97 0.81 1aorA1 VAL 304 HG23 -0.28 0.01 -0.20 -0.04 0.95 0.44 1aorA1 GLY 305 H -0.07 0.33 -0.16 -0.55 8.43 7.99 1aorA1 GLY 305 HA2 -0.03 0.06 0.26 -0.51 4.01 3.79 1aorA1 GLY 305 HA3 -0.04 0.13 0.64 -0.51 4.01 4.22 1aorA1 GLU 306 H -0.02 0.10 0.19 -0.55 8.60 8.32 1aorA1 GLU 306 HA -0.03 0.29 0.84 -0.75 4.29 4.63 1aorA1 GLU 306 HB2 0.00 -0.07 0.16 -0.04 2.09 2.14 1aorA1 GLU 306 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.91 1aorA1 GLU 306 HG2 -0.00 0.15 0.06 -0.04 2.34 2.51 1aorA1 GLU 306 HG3 0.00 -0.04 -0.02 -0.04 2.34 2.24 1aorA1 THR 307 H -0.06 0.74 0.41 -0.55 8.28 8.83 1aorA1 THR 307 HA -0.07 0.09 0.63 -0.75 4.39 4.28 1aorA1 THR 307 HB -0.24 0.10 -0.33 -0.04 4.32 3.81 1aorA1 THR 307 HG23 -0.09 0.01 -0.27 -0.04 1.22 0.83 1aorA1 GLU 308 H -0.80 0.17 0.19 -0.55 8.60 7.63 1aorA1 GLU 308 HA -0.10 0.37 1.12 -0.75 4.29 4.93 1aorA1 GLU 308 HB2 -0.39 -0.09 0.09 -0.04 2.09 1.67 1aorA1 GLU 308 HB3 -0.03 -0.05 0.13 -0.04 1.99 1.99 1aorA1 GLU 308 HG2 -0.02 0.13 0.04 -0.04 2.34 2.45 1aorA1 GLU 308 HG3 -0.14 -0.07 -0.36 -0.04 2.34 1.73 1aorA1 GLY 309 H 0.01 0.35 0.26 -0.55 8.43 8.49 1aorA1 GLY 309 HA2 0.06 -0.08 0.26 -0.51 4.01 3.74 1aorA1 GLY 309 HA3 0.06 0.09 0.72 -0.51 4.01 4.36 1aorA1 PRO 310 HA 0.07 0.02 0.42 -0.51 4.44 4.44 1aorA1 PRO 310 HB2 0.06 -0.03 -0.04 -0.04 2.28 2.23 1aorA1 PRO 310 HB3 0.04 0.07 0.02 -0.04 2.02 2.11 1aorA1 PRO 310 HG2 0.06 -0.00 -0.02 -0.04 2.03 2.02 1aorA1 PRO 310 HG3 0.03 0.05 -0.08 -0.04 2.03 1.99 1aorA1 PRO 310 HD2 0.04 0.14 0.29 -0.04 3.68 4.11 1aorA1 PRO 310 HD3 0.02 0.12 0.05 -0.04 3.65 3.80 1aorA1 GLU 311 H 0.10 0.10 0.19 -0.55 8.60 8.43 1aorA1 GLU 311 HA 0.14 0.16 0.70 -0.75 4.29 4.54 1aorA1 GLU 311 HB2 0.15 -0.12 0.07 -0.04 2.09 2.15 1aorA1 GLU 311 HB3 0.20 -0.04 0.18 -0.04 1.99 2.29 1aorA1 GLU 311 HG2 0.12 0.03 0.13 -0.04 2.34 2.57 1aorA1 GLU 311 HG3 0.14 0.05 0.11 -0.04 2.34 2.60 1aorA1 TYR 312 H 0.27 0.12 0.05 -0.55 8.29 8.19 1aorA1 TYR 312 HA 0.10 0.15 0.27 -0.75 4.56 4.33 1aorA1 TYR 312 HB2 0.07 0.25 -0.24 -0.04 3.06 3.10 1aorA1 TYR 312 HB3 0.12 -0.09 0.10 -0.04 2.98 3.06 1aorA1 TYR 312 HD2 0.07 -0.06 -0.03 -0.04 7.15 7.09 1aorA1 TYR 312 HE2 -0.38 0.04 -0.11 -0.04 6.85 6.36 1aorA1 GLU 313 H 0.19 0.09 -0.08 -0.55 8.60 8.25 1aorA1 GLU 313 HA -0.21 0.11 0.43 -0.75 4.29 3.86 1aorA1 GLU 313 HB2 0.17 -0.03 0.13 -0.04 2.09 2.33 1aorA1 GLU 313 HB3 0.13 0.03 -0.03 -0.04 1.99 2.09 1aorA1 GLU 313 HG2 0.05 0.06 0.06 -0.04 2.34 2.48 1aorA1 GLU 313 HG3 -0.03 -0.02 0.15 -0.04 2.34 2.40 1aorA1 SER 314 H 0.08 0.10 -0.38 -0.55 8.46 7.71 1aorA1 SER 314 HA 0.03 0.05 0.34 -0.75 4.49 4.16 1aorA1 SER 314 HB2 0.06 0.08 0.10 -0.04 3.95 4.14 1aorA1 SER 314 HB3 0.04 0.10 0.01 -0.04 3.93 4.04 1aorA1 VAL 315 H 0.03 0.42 -0.11 -0.55 8.24 8.03 1aorA1 VAL 315 HA 0.00 0.06 0.35 -0.75 4.13 3.79 1aorA1 VAL 315 HB 0.07 0.04 0.12 -0.04 2.12 2.31 1aorA1 VAL 315 HG13 0.09 0.07 -0.03 -0.04 0.97 1.06 1aorA1 VAL 315 HG23 0.07 0.03 -0.10 -0.04 0.95 0.91 1aorA1 TRP 316 H 0.01 0.45 -0.22 -0.55 7.97 7.66 1aorA1 TRP 316 HA -0.19 -0.02 0.44 -0.75 4.62 4.10 1aorA1 TRP 316 HB2 -0.40 0.02 0.06 -0.04 3.23 2.86 1aorA1 TRP 316 HB3 -0.45 0.01 0.17 -0.04 3.23 2.92 1aorA1 TRP 316 HD1 -1.16 -0.03 -0.09 -0.04 7.22 5.89 1aorA1 TRP 316 HE1 -0.65 0.50 -0.09 -0.04 10.20 9.92 1aorA1 TRP 316 HE3 -0.23 0.01 0.08 -0.04 7.59 7.41 1aorA1 TRP 316 HZ2 -0.80 -0.02 -0.20 -0.04 7.44 6.38 1aorA1 TRP 316 HZ3 -0.06 0.03 0.02 -0.04 7.13 7.09 1aorA1 TRP 316 HH2 0.10 0.20 -0.11 -0.04 7.19 7.33 1aorA1 ALA 317 H -0.01 0.63 0.05 -0.55 8.40 8.52 1aorA1 ALA 317 HA -1.62 0.04 0.29 -0.75 4.34 2.30 1aorA1 ALA 317 HB3 -0.11 -0.02 0.07 -0.04 1.41 1.31 1aorA1 LEU 318 H -0.24 0.36 -0.49 -0.55 8.37 7.46 1aorA1 LEU 318 HA -0.19 0.17 0.80 -0.75 4.35 4.37 1aorA1 LEU 318 HB2 -0.09 0.06 -0.02 -0.04 1.64 1.56 1aorA1 LEU 318 HB3 -0.08 -0.05 0.07 -0.04 1.64 1.54 1aorA1 LEU 318 HG -0.09 -0.02 -0.08 -0.04 1.64 1.40 1aorA1 LEU 318 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.72 1aorA1 LEU 318 HD23 -0.07 0.02 -0.15 -0.04 0.89 0.65 1aorA1 GLY 319 H -0.34 0.29 -0.34 -0.55 8.43 7.50 1aorA1 GLY 319 HA2 -0.11 0.11 0.82 -0.51 4.01 4.32 1aorA1 GLY 319 HA3 -0.12 0.11 0.41 -0.51 4.01 3.90 1aorA1 ALA 320 H -0.25 0.18 0.17 -0.55 8.40 7.95 1aorA1 ALA 320 HA -0.80 0.00 0.29 -0.75 4.34 3.08 1aorA1 ALA 320 HB3 -0.52 0.02 -0.00 -0.04 1.41 0.87 1aorA1 ASN 321 H -0.88 0.45 -0.27 -0.55 8.53 7.28 1aorA1 ASN 321 HA -0.45 -0.00 0.28 -0.75 4.76 3.83 1aorA1 ASN 321 HB2 -2.41 -0.03 -0.16 -0.04 2.88 0.24 1aorA1 ASN 321 HB3 -0.91 0.19 -0.09 -0.04 2.79 1.94 1aorA1 ASN 321 HD21 -0.26 -0.03 -0.20 -0.04 7.03 6.50 1aorA1 ASN 321 HD22 -0.73 0.13 -0.16 -0.04 7.74 6.94 1aorA1 LEU 322 H -0.27 0.48 -0.43 -0.55 8.37 7.60 1aorA1 LEU 322 HA 0.30 0.17 0.71 -0.75 4.35 4.77 1aorA1 LEU 322 HB2 -0.04 0.07 -0.12 -0.04 1.64 1.50 1aorA1 LEU 322 HB3 0.05 -0.05 0.04 -0.04 1.64 1.63 1aorA1 LEU 322 HG -0.20 0.05 -0.18 -0.04 1.64 1.27 1aorA1 LEU 322 HD13 -0.06 0.03 -0.05 -0.04 0.93 0.80 1aorA1 LEU 322 HD23 -0.06 0.03 -0.19 -0.04 0.89 0.63 1aorA1 GLY 323 H -0.18 0.44 -0.30 -0.55 8.43 7.85 1aorA1 GLY 323 HA2 -0.06 0.03 0.26 -0.51 4.01 3.72 1aorA1 GLY 323 HA3 0.11 0.05 0.44 -0.51 4.01 4.11 1aorA1 ILE 324 H -0.08 0.51 -0.28 -0.55 8.25 7.84 1aorA1 ILE 324 HA 0.08 0.13 0.80 -0.75 4.18 4.44 1aorA1 ILE 324 HB -0.03 0.18 0.04 -0.04 1.89 2.04 1aorA1 ILE 324 HG12 0.05 0.02 -0.30 -0.04 1.49 1.21 1aorA1 ILE 324 HG13 0.05 0.02 -0.50 -0.04 1.21 0.74 1aorA1 ILE 324 HG23 0.02 -0.04 -0.17 -0.04 0.93 0.70 1aorA1 ILE 324 HD13 0.01 0.03 -0.21 -0.04 0.88 0.67 1aorA1 ASN 325 H 0.09 0.13 0.13 -0.55 8.53 8.34 1aorA1 ASN 325 HA 0.27 0.19 0.67 -0.75 4.76 5.14 1aorA1 ASN 325 HB2 0.12 0.03 0.00 -0.04 2.88 2.98 1aorA1 ASN 325 HB3 0.17 0.03 -0.05 -0.04 2.79 2.90 1aorA1 ASN 325 HD21 -0.05 0.01 -0.06 -0.04 7.03 6.88 1aorA1 ASN 325 HD22 -0.02 -0.00 -0.16 -0.04 7.74 7.51 1aorA1 ASP 326 H 0.05 0.03 0.05 -0.55 8.40 7.98 1aorA1 ASP 326 HA 0.06 0.07 0.45 -0.75 4.63 4.45 1aorA1 ASP 326 HB2 0.04 0.09 0.16 -0.04 2.71 2.96 1aorA1 ASP 326 HB3 0.04 0.02 0.17 -0.04 2.70 2.89 1aorA1 LEU 327 H 0.10 0.28 0.27 -0.55 8.37 8.47 1aorA1 LEU 327 HA 0.05 0.08 0.32 -0.75 4.35 4.04 1aorA1 LEU 327 HB2 0.11 0.24 0.25 -0.04 1.64 2.20 1aorA1 LEU 327 HB3 0.24 -0.00 0.16 -0.04 1.64 1.99 1aorA1 LEU 327 HG 0.15 -0.04 -0.10 -0.04 1.64 1.61 1aorA1 LEU 327 HD13 0.07 -0.02 0.05 -0.04 0.93 0.99 1aorA1 LEU 327 HD23 0.17 0.01 -0.03 -0.04 0.89 1.00 1aorA1 ALA 328 H 0.04 0.08 -0.16 -0.55 8.40 7.81 1aorA1 ALA 328 HA -0.35 0.15 0.47 -0.75 4.34 3.86 1aorA1 ALA 328 HB3 -0.08 0.02 0.06 -0.04 1.41 1.38 1aorA1 SER 329 H -0.00 0.09 -0.17 -0.55 8.46 7.84 1aorA1 SER 329 HA -0.10 0.08 0.39 -0.75 4.49 4.10 1aorA1 SER 329 HB2 0.01 0.09 0.08 -0.04 3.95 4.09 1aorA1 SER 329 HB3 -0.05 0.04 0.01 -0.04 3.93 3.89 1aorA1 ILE 330 H -0.03 0.39 -0.34 -0.55 8.25 7.72 1aorA1 ILE 330 HA -0.05 0.06 0.35 -0.75 4.18 3.79 1aorA1 ILE 330 HB -0.01 0.10 0.07 -0.04 1.89 2.01 1aorA1 ILE 330 HG12 -0.04 0.08 -0.30 -0.04 1.49 1.18 1aorA1 ILE 330 HG13 -0.01 0.09 -0.12 -0.04 1.21 1.13 1aorA1 ILE 330 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.68 1aorA1 ILE 330 HD13 0.01 0.00 -0.27 -0.04 0.88 0.59 1aorA1 ILE 331 H -0.07 0.56 -0.13 -0.55 8.25 8.06 1aorA1 ILE 331 HA -0.02 -0.02 0.35 -0.75 4.18 3.74 1aorA1 ILE 331 HB -0.18 0.07 0.10 -0.04 1.89 1.84 1aorA1 ILE 331 HG12 -0.02 -0.03 0.03 -0.04 1.49 1.43 1aorA1 ILE 331 HG13 -0.06 0.23 0.12 -0.04 1.21 1.46 1aorA1 ILE 331 HG23 -0.08 0.01 -0.19 -0.04 0.93 0.62 1aorA1 ILE 331 HD13 -0.16 -0.02 -0.07 -0.04 0.88 0.59 1aorA1 GLU 332 H -0.09 0.46 -0.31 -0.55 8.60 8.12 1aorA1 GLU 332 HA -0.02 0.04 0.39 -0.75 4.29 3.94 1aorA1 GLU 332 HB2 -0.15 0.12 0.15 -0.04 2.09 2.17 1aorA1 GLU 332 HB3 -0.09 -0.00 -0.04 -0.04 1.99 1.81 1aorA1 GLU 332 HG2 -0.06 -0.06 -0.00 -0.04 2.34 2.17 1aorA1 GLU 332 HG3 -0.10 0.14 0.02 -0.04 2.34 2.36 1aorA1 ALA 333 H -0.08 0.57 -0.16 -0.55 8.40 8.18 1aorA1 ALA 333 HA -0.04 0.05 0.36 -0.75 4.34 3.95 1aorA1 ALA 333 HB3 -0.06 0.02 0.08 -0.04 1.41 1.40 1aorA1 ASN 334 H 0.00 0.67 -0.16 -0.55 8.53 8.50 1aorA1 ASN 334 HA 0.03 -0.06 0.41 -0.75 4.76 4.38 1aorA1 ASN 334 HB2 0.02 0.01 0.05 -0.04 2.88 2.93 1aorA1 ASN 334 HB3 0.05 0.20 0.11 -0.04 2.79 3.10 1aorA1 ASN 334 HD21 0.10 -0.03 0.05 -0.04 7.03 7.11 1aorA1 ASN 334 HD22 0.09 0.20 -0.19 -0.04 7.74 7.80 1aorA1 HIS 335 H 0.13 0.61 -0.22 -0.55 8.41 8.38 1aorA1 HIS 335 HA 0.12 -0.01 0.39 -0.75 4.63 4.38 1aorA1 HIS 335 HB2 0.01 0.08 0.11 -0.04 3.26 3.42 1aorA1 HIS 335 HB3 -0.00 0.20 0.18 -0.04 3.20 3.54 1aorA1 HIS 335 HD2 0.01 -0.00 -0.10 -0.04 6.97 6.83 1aorA1 HIS 335 HE1 0.15 0.03 0.03 -0.04 7.75 7.92 1aorA1 MET 336 H 0.05 0.56 -0.18 -0.55 8.47 8.36 1aorA1 MET 336 HA -0.10 0.01 0.53 -0.75 4.52 4.21 1aorA1 MET 336 HB2 -0.00 0.12 0.10 -0.04 2.15 2.33 1aorA1 MET 336 HB3 -0.02 -0.08 -0.00 -0.04 2.03 1.89 1aorA1 MET 336 HG2 0.02 -0.04 0.02 -0.04 2.63 2.59 1aorA1 MET 336 HG3 0.06 0.11 0.02 -0.04 2.56 2.72 1aorA1 MET 336 HE3 -0.05 0.01 -0.14 -0.04 2.10 1.88 1aorA1 CYS 337 H -0.00 0.49 -0.21 -0.55 8.50 8.23 1aorA1 CYS 337 HA -0.00 0.02 0.50 -0.75 4.58 4.34 1aorA1 CYS 337 HB2 0.02 0.10 0.18 -0.04 2.97 3.24 1aorA1 CYS 337 HB3 0.03 0.14 -0.03 -0.04 2.97 3.07 1aorA1 ASP 338 H -0.02 0.56 -0.06 -0.55 8.40 8.33 1aorA1 ASP 338 HA -0.05 -0.01 0.47 -0.75 4.63 4.29 1aorA1 ASP 338 HB2 -0.04 0.16 0.24 -0.04 2.71 3.03 1aorA1 ASP 338 HB3 -0.21 0.13 0.10 -0.04 2.70 2.69 1aorA1 GLU 339 H -0.20 0.52 -0.05 -0.55 8.60 8.33 1aorA1 GLU 339 HA -0.19 -0.05 0.52 -0.75 4.29 3.81 1aorA1 GLU 339 HB2 -0.19 0.09 0.22 -0.04 2.09 2.17 1aorA1 GLU 339 HB3 -0.14 -0.06 0.03 -0.04 1.99 1.77 1aorA1 GLU 339 HG2 -0.49 0.12 0.11 -0.04 2.34 2.04 1aorA1 GLU 339 HG3 -0.35 0.04 0.03 -0.04 2.34 2.01 1aorA1 LEU 340 H -0.10 0.60 -0.12 -0.55 8.37 8.20 1aorA1 LEU 340 HA -0.11 0.08 0.70 -0.75 4.35 4.27 1aorA1 LEU 340 HB2 -0.06 0.11 0.09 -0.04 1.64 1.75 1aorA1 LEU 340 HB3 -0.08 -0.07 0.07 -0.04 1.64 1.52 1aorA1 LEU 340 HG -0.08 -0.05 0.04 -0.04 1.64 1.52 1aorA1 LEU 340 HD13 -0.04 0.00 -0.09 -0.04 0.93 0.76 1aorA1 LEU 340 HD23 -0.08 0.00 0.01 -0.04 0.89 0.78 1aorA1 GLY 341 H -0.08 0.29 -0.48 -0.55 8.43 7.61 1aorA1 GLY 341 HA2 -0.06 0.08 0.25 -0.51 4.01 3.76 1aorA1 GLY 341 HA3 -0.09 -0.11 0.56 -0.51 4.01 3.86 1aorA1 LEU 342 H -0.01 0.78 0.21 -0.55 8.37 8.81 1aorA1 LEU 342 HA 0.03 0.18 0.98 -0.75 4.35 4.78 1aorA1 LEU 342 HB2 0.05 -0.07 0.02 -0.04 1.64 1.60 1aorA1 LEU 342 HB3 0.18 0.04 -0.13 -0.04 1.64 1.69 1aorA1 LEU 342 HG -0.04 -0.01 -0.37 -0.04 1.64 1.18 1aorA1 LEU 342 HD13 0.05 0.00 -0.10 -0.04 0.93 0.85 1aorA1 LEU 342 HD23 -0.11 0.03 -0.18 -0.04 0.89 0.59 1aorA1 ASP 343 H 0.22 0.66 0.25 -0.55 8.40 8.98 1aorA1 ASP 343 HA 0.08 -0.01 0.51 -0.75 4.63 4.46 1aorA1 ASP 343 HB2 0.12 0.51 0.17 -0.04 2.71 3.47 1aorA1 ASP 343 HB3 0.22 0.06 0.23 -0.04 2.70 3.17 1aorA1 THR 344 H 0.07 0.14 0.17 -0.55 8.28 8.11 1aorA1 THR 344 HA 0.04 0.19 0.35 -0.75 4.39 4.21 1aorA1 THR 344 HB 0.02 0.04 0.02 -0.04 4.32 4.36 1aorA1 THR 344 HG23 0.04 0.04 0.07 -0.04 1.22 1.34 1aorA1 ILE 345 H 0.07 0.05 -0.15 -0.55 8.25 7.67 1aorA1 ILE 345 HA 0.07 0.12 0.40 -0.75 4.18 4.01 1aorA1 ILE 345 HB 0.11 -0.01 0.05 -0.04 1.89 1.99 1aorA1 ILE 345 HG12 0.20 0.06 -0.06 -0.04 1.49 1.64 1aorA1 ILE 345 HG13 0.13 -0.13 -0.03 -0.04 1.21 1.14 1aorA1 ILE 345 HG23 0.24 0.04 -0.18 -0.04 0.93 0.98 1aorA1 ILE 345 HD13 0.19 -0.00 0.01 -0.04 0.88 1.04 1aorA1 SER 346 H -0.02 0.08 -0.12 -0.55 8.46 7.85 1aorA1 SER 346 HA -0.18 0.07 0.47 -0.75 4.49 4.10 1aorA1 SER 346 HB2 -0.19 0.07 0.10 -0.04 3.95 3.88 1aorA1 SER 346 HB3 -0.63 0.05 0.07 -0.04 3.93 3.39 1aorA1 THR 347 H -0.14 0.30 -0.50 -0.55 8.28 7.40 1aorA1 THR 347 HA -0.29 0.08 0.43 -0.75 4.39 3.86 1aorA1 THR 347 HB 0.00 0.03 0.09 -0.04 4.32 4.41 1aorA1 THR 347 HG23 0.07 -0.01 -0.17 -0.04 1.22 1.08 1aorA1 GLY 348 H -0.11 0.57 -0.06 -0.55 8.43 8.29 1aorA1 GLY 348 HA2 -0.15 0.02 0.33 -0.51 4.01 3.70 1aorA1 GLY 348 HA3 -0.23 0.10 0.25 -0.51 4.01 3.61 1aorA1 GLY 349 H -0.12 0.56 -0.16 -0.55 8.43 8.17 1aorA1 GLY 349 HA2 -0.00 0.05 0.43 -0.51 4.01 3.98 1aorA1 GLY 349 HA3 0.00 0.05 0.30 -0.51 4.01 3.85 1aorA1 THR 350 H -0.21 0.54 -0.20 -0.55 8.28 7.87 1aorA1 THR 350 HA -0.08 -0.04 0.47 -0.75 4.39 3.99 1aorA1 THR 350 HB -0.18 0.15 0.16 -0.04 4.32 4.41 1aorA1 THR 350 HG23 0.02 0.07 -0.13 -0.04 1.22 1.14 1aorA1 LEU 351 H -0.11 0.51 -0.18 -0.55 8.37 8.04 1aorA1 LEU 351 HA -0.19 0.02 0.36 -0.75 4.35 3.78 1aorA1 LEU 351 HB2 -0.08 0.13 0.10 -0.04 1.64 1.76 1aorA1 LEU 351 HB3 -0.04 -0.06 -0.05 -0.04 1.64 1.45 1aorA1 LEU 351 HG 0.00 0.14 -0.02 -0.04 1.64 1.73 1aorA1 LEU 351 HD13 0.04 -0.03 -0.15 -0.04 0.93 0.75 1aorA1 LEU 351 HD23 0.09 -0.02 -0.09 -0.04 0.89 0.83 1aorA1 ALA 352 H -0.09 0.48 -0.28 -0.55 8.40 7.96 1aorA1 ALA 352 HA -0.04 0.00 0.39 -0.75 4.34 3.94 1aorA1 ALA 352 HB3 0.08 0.02 0.07 -0.04 1.41 1.55 1aorA1 THR 353 H -0.05 0.46 -0.18 -0.55 8.28 7.96 1aorA1 THR 353 HA 0.01 0.12 0.45 -0.75 4.39 4.22 1aorA1 THR 353 HB -0.07 0.14 0.17 -0.04 4.32 4.51 1aorA1 THR 353 HG23 -0.03 0.03 -0.12 -0.04 1.22 1.06 1aorA1 ALA 354 H -0.27 0.44 -0.29 -0.55 8.40 7.73 1aorA1 ALA 354 HA -0.37 0.01 0.28 -0.75 4.34 3.50 1aorA1 ALA 354 HB3 -1.07 0.05 0.06 -0.04 1.41 0.41 1aorA1 MET 355 H -0.45 0.45 -0.16 -0.55 8.47 7.78 1aorA1 MET 355 HA -0.46 0.17 0.53 -0.75 4.52 4.01 1aorA1 MET 355 HB2 -1.05 0.08 0.12 -0.04 2.15 1.25 1aorA1 MET 355 HB3 -2.21 -0.08 -0.04 -0.04 2.03 -0.34 1aorA1 MET 355 HG2 -0.39 0.01 -0.32 -0.04 2.63 1.89 1aorA1 MET 355 HG3 -0.28 0.10 -0.03 -0.04 2.56 2.30 1aorA1 MET 355 HE3 -0.03 -0.04 -0.12 -0.04 2.10 1.87 1aorA1 GLU 356 H -0.22 0.53 -0.18 -0.55 8.60 8.18 1aorA1 GLU 356 HA 0.14 0.04 0.70 -0.75 4.29 4.42 1aorA1 GLU 356 HB2 0.36 0.05 0.11 -0.04 2.09 2.57 1aorA1 GLU 356 HB3 0.10 0.08 0.11 -0.04 1.99 2.24 1aorA1 GLU 356 HG2 0.13 -0.05 0.01 -0.04 2.34 2.38 1aorA1 GLU 356 HG3 0.34 -0.05 0.10 -0.04 2.34 2.69 1aorA1 LEU 357 H -0.13 0.62 -0.04 -0.55 8.37 8.28 1aorA1 LEU 357 HA 0.05 0.06 0.43 -0.75 4.35 4.14 1aorA1 LEU 357 HB2 -0.22 0.09 0.11 -0.04 1.64 1.58 1aorA1 LEU 357 HB3 -0.26 -0.09 -0.09 -0.04 1.64 1.16 1aorA1 LEU 357 HG -0.07 0.08 -0.02 -0.04 1.64 1.59 1aorA1 LEU 357 HD13 -0.22 -0.02 -0.23 -0.04 0.93 0.41 1aorA1 LEU 357 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.81 1aorA1 TYR 358 H -0.10 0.58 -0.19 -0.55 8.29 8.03 1aorA1 TYR 358 HA -0.17 0.05 0.49 -0.75 4.56 4.18 1aorA1 TYR 358 HB2 -0.17 0.01 0.14 -0.04 3.06 2.99 1aorA1 TYR 358 HB3 -0.26 0.21 0.24 -0.04 2.98 3.13 1aorA1 TYR 358 HD2 -0.13 0.07 -0.17 -0.04 7.15 6.88 1aorA1 TYR 358 HE2 -0.08 -0.06 -0.16 -0.04 6.85 6.52 1aorA1 GLU 359 H -0.08 0.55 -0.09 -0.55 8.60 8.44 1aorA1 GLU 359 HA -0.07 -0.03 0.45 -0.75 4.29 3.87 1aorA1 GLU 359 HB2 0.10 -0.03 0.22 -0.04 2.09 2.33 1aorA1 GLU 359 HB3 0.11 0.09 0.28 -0.04 1.99 2.43 1aorA1 GLU 359 HG2 0.08 0.04 -0.28 -0.04 2.34 2.14 1aorA1 GLU 359 HG3 0.19 -0.08 0.06 -0.04 2.34 2.46 1aorA1 LYS 360 H -0.12 0.50 -0.33 -0.55 8.42 7.92 1aorA1 LYS 360 HA -0.16 0.09 0.64 -0.75 4.32 4.13 1aorA1 LYS 360 HB2 -0.17 0.04 0.12 -0.04 1.87 1.82 1aorA1 LYS 360 HB3 -0.20 -0.05 0.18 -0.04 1.79 1.68 1aorA1 LYS 360 HG2 -0.01 -0.04 -0.06 -0.04 1.46 1.30 1aorA1 LYS 360 HG3 0.02 0.22 0.09 -0.04 1.46 1.75 1aorA1 LYS 360 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 1aorA1 LYS 360 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 1aorA1 LYS 360 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.96 1aorA1 LYS 360 HE3 0.09 0.01 0.01 -0.04 2.99 3.07 1aorA1 GLY 361 H -0.32 0.44 -0.73 -0.55 8.43 7.28 1aorA1 GLY 361 HA2 -0.30 0.03 0.28 -0.51 4.01 3.50 1aorA1 GLY 361 HA3 -0.27 -0.02 0.32 -0.51 4.01 3.53 1aorA1 HIS 362 H -0.42 0.58 -0.18 -0.55 8.41 7.84 1aorA1 HIS 362 HA 0.01 0.10 0.60 -0.75 4.63 4.59 1aorA1 HIS 362 HB2 -0.20 -0.08 0.02 -0.04 3.26 2.96 1aorA1 HIS 362 HB3 0.05 -0.00 0.04 -0.04 3.20 3.24 1aorA1 HIS 362 HD2 0.07 -0.02 -0.04 -0.04 6.97 6.93 1aorA1 HIS 362 HE1 -0.44 -0.08 0.02 -0.04 7.75 7.20 1aorA1 ILE 363 H -0.15 0.28 -0.26 -0.55 8.25 7.57 1aorA1 ILE 363 HA 0.01 0.16 0.78 -0.75 4.18 4.37 1aorA1 ILE 363 HB 0.02 -0.05 -0.01 -0.04 1.89 1.81 1aorA1 ILE 363 HG12 -0.66 0.08 -0.13 -0.04 1.49 0.75 1aorA1 ILE 363 HG13 -0.47 -0.06 -0.27 -0.04 1.21 0.37 1aorA1 ILE 363 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.73 1aorA1 ILE 363 HD13 -0.25 0.03 -0.04 -0.04 0.88 0.58 1aorA1 LYS 364 H 0.09 0.19 0.04 -0.55 8.42 8.18 1aorA1 LYS 364 HA -0.07 0.26 0.91 -0.75 4.32 4.67 1aorA1 LYS 364 HB2 0.05 -0.02 0.04 -0.04 1.87 1.90 1aorA1 LYS 364 HB3 0.00 -0.12 0.06 -0.04 1.79 1.69 1aorA1 LYS 364 HG2 -0.06 0.04 -0.08 -0.04 1.46 1.32 1aorA1 LYS 364 HG3 -0.01 0.10 -0.46 -0.04 1.46 1.05 1aorA1 LYS 364 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.65 1aorA1 LYS 364 HD3 0.01 -0.08 -0.01 -0.04 1.68 1.56 1aorA1 LYS 364 HE2 -0.01 0.03 0.02 -0.04 2.99 2.98 1aorA1 LYS 364 HE3 0.04 0.18 0.00 -0.04 2.99 3.18 1aorA1 ASP 365 H 0.02 0.24 0.15 -0.55 8.40 8.26 1aorA1 ASP 365 HA 0.09 0.09 0.33 -0.75 4.63 4.39 1aorA1 ASP 365 HB2 0.02 -0.01 0.12 -0.04 2.71 2.80 1aorA1 ASP 365 HB3 0.03 0.09 0.04 -0.04 2.70 2.82 1aorA1 GLU 366 H 0.03 0.09 -0.24 -0.55 8.60 7.94 1aorA1 GLU 366 HA 0.03 0.06 0.28 -0.75 4.29 3.91 1aorA1 GLU 366 HB2 0.04 0.00 0.00 -0.04 2.09 2.09 1aorA1 GLU 366 HB3 0.03 0.05 0.03 -0.04 1.99 2.07 1aorA1 GLU 366 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 1aorA1 GLU 366 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 1aorA1 GLU 367 H 0.07 0.40 -0.60 -0.55 8.60 7.93 1aorA1 GLU 367 HA 0.11 0.10 0.51 -0.75 4.29 4.25 1aorA1 GLU 367 HB2 0.15 -0.09 0.05 -0.04 2.09 2.16 1aorA1 GLU 367 HB3 0.14 0.17 0.08 -0.04 1.99 2.34 1aorA1 GLU 367 HG2 0.39 -0.02 -0.11 -0.04 2.34 2.56 1aorA1 GLU 367 HG3 0.23 -0.01 0.05 -0.04 2.34 2.58 1aorA1 LEU 368 H 0.04 0.27 -0.07 -0.55 8.37 8.06 1aorA1 LEU 368 HA 0.03 0.04 0.58 -0.75 4.35 4.25 1aorA1 LEU 368 HB2 -0.05 0.09 0.03 -0.04 1.64 1.67 1aorA1 LEU 368 HB3 -0.11 0.01 -0.14 -0.04 1.64 1.37 1aorA1 LEU 368 HG -0.03 0.04 -0.15 -0.04 1.64 1.46 1aorA1 LEU 368 HD13 -0.20 0.02 -0.13 -0.04 0.93 0.59 1aorA1 LEU 368 HD23 -0.39 -0.00 -0.13 -0.04 0.89 0.33 1aorA1 GLY 369 H 0.01 0.49 -0.04 -0.55 8.43 8.34 1aorA1 GLY 369 HA2 0.01 0.04 0.26 -0.51 4.01 3.80 1aorA1 GLY 369 HA3 0.01 0.03 0.59 -0.51 4.01 4.13 1aorA1 ASP 370 H -0.03 0.14 0.16 -0.55 8.40 8.11 1aorA1 ASP 370 HA -0.08 0.20 0.75 -0.75 4.63 4.75 1aorA1 ASP 370 HB2 -0.05 -0.01 0.06 -0.04 2.71 2.67 1aorA1 ASP 370 HB3 -0.08 -0.01 0.10 -0.04 2.70 2.67 1aorA1 ALA 371 H -0.12 0.22 -0.31 -0.55 8.40 7.64 1aorA1 ALA 371 HA -0.67 0.04 0.40 -0.75 4.34 3.35 1aorA1 ALA 371 HB3 -0.21 -0.00 0.03 -0.04 1.41 1.19 1aorA1 PRO 372 HA -0.28 0.10 0.35 -0.51 4.44 4.10 1aorA1 PRO 372 HB2 -0.24 -0.03 -0.09 -0.04 2.28 1.88 1aorA1 PRO 372 HB3 -0.23 -0.05 -0.06 -0.04 2.02 1.65 1aorA1 PRO 372 HG2 -0.47 0.02 -0.04 -0.04 2.03 1.49 1aorA1 PRO 372 HG3 -0.40 0.06 0.03 -0.04 2.03 1.68 1aorA1 PRO 372 HD2 -1.61 0.04 0.10 -0.04 3.68 2.17 1aorA1 PRO 372 HD3 -1.23 0.16 0.18 -0.04 3.65 2.72 1aorA1 PRO 373 HA -0.51 0.08 0.43 -0.51 4.44 3.93 1aorA1 PRO 373 HB2 -0.27 -0.06 -0.01 -0.04 2.28 1.90 1aorA1 PRO 373 HB3 -0.22 0.04 0.02 -0.04 2.02 1.82 1aorA1 PRO 373 HG2 -0.10 0.01 0.05 -0.04 2.03 1.95 1aorA1 PRO 373 HG3 -0.13 0.13 0.03 -0.04 2.03 2.02 1aorA1 PRO 373 HD2 -0.19 0.00 0.18 -0.04 3.68 3.63 1aorA1 PRO 373 HD3 -0.20 0.18 0.13 -0.04 3.65 3.73 1aorA1 PHE 374 H -1.01 0.16 0.03 -0.55 8.34 6.97 1aorA1 PHE 374 HA -0.42 0.10 0.42 -0.75 4.62 3.96 1aorA1 PHE 374 HB2 -0.68 0.02 0.08 -0.04 3.15 2.52 1aorA1 PHE 374 HB3 -0.49 -0.02 -0.04 -0.04 3.06 2.46 1aorA1 PHE 374 HD2 -0.44 0.00 -0.07 -0.04 7.28 6.74 1aorA1 PHE 374 HE2 -0.82 -0.02 -0.08 -0.04 7.38 6.41 1aorA1 PHE 374 HZ -1.03 -0.04 -0.10 -0.04 7.32 6.11 1aorA1 ARG 375 H -0.31 0.53 -0.14 -0.55 8.46 7.98 1aorA1 ARG 375 HA -0.12 0.11 0.57 -0.75 4.34 4.14 1aorA1 ARG 375 HB2 -0.08 -0.03 -0.09 -0.04 1.90 1.66 1aorA1 ARG 375 HB3 -0.09 -0.03 0.05 -0.04 1.80 1.69 1aorA1 ARG 375 HG2 0.06 0.16 -0.12 -0.04 1.67 1.73 1aorA1 ARG 375 HG3 0.09 0.00 0.02 -0.04 1.67 1.74 1aorA1 ARG 375 HD2 0.05 0.00 -0.02 -0.04 3.22 3.21 1aorA1 ARG 375 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 1aorA1 TRP 376 H -0.06 0.14 0.15 -0.55 7.97 7.65 1aorA1 TRP 376 HA 0.00 0.09 0.39 -0.75 4.62 4.34 1aorA1 TRP 376 HB2 0.03 -0.03 0.12 -0.04 3.23 3.31 1aorA1 TRP 376 HB3 0.02 0.01 0.01 -0.04 3.23 3.22 1aorA1 TRP 376 HD1 0.04 -0.03 0.07 -0.04 7.22 7.26 1aorA1 TRP 376 HE1 0.02 0.03 0.02 -0.04 10.20 10.23 1aorA1 TRP 376 HE3 -0.04 0.06 -0.13 -0.04 7.59 7.43 1aorA1 TRP 376 HZ2 0.00 0.04 -0.11 -0.04 7.44 7.34 1aorA1 TRP 376 HZ3 -0.08 0.06 0.09 -0.04 7.13 7.16 1aorA1 TRP 376 HH2 -0.01 0.07 -0.23 -0.04 7.19 6.98 1aorA1 GLY 377 H 0.22 0.56 0.24 -0.55 8.43 8.91 1aorA1 GLY 377 HA2 0.11 0.01 0.04 -0.51 4.01 3.66 1aorA1 GLY 377 HA3 0.13 0.10 0.47 -0.51 4.01 4.20 1aorA1 ASN 378 H 0.03 0.58 -0.22 -0.55 8.53 8.38 1aorA1 ASN 378 HA 0.01 0.06 0.61 -0.75 4.76 4.68 1aorA1 ASN 378 HB2 -0.05 0.10 0.07 -0.04 2.88 2.96 1aorA1 ASN 378 HB3 -0.07 0.07 0.24 -0.04 2.79 2.99 1aorA1 ASN 378 HD21 -0.13 -0.04 0.01 -0.04 7.03 6.83 1aorA1 ASN 378 HD22 -0.17 0.40 0.06 -0.04 7.74 7.99 1aorA1 THR 379 H 0.03 0.31 0.26 -0.55 8.28 8.34 1aorA1 THR 379 HA 0.07 0.08 0.30 -0.75 4.39 4.08 1aorA1 THR 379 HB 0.18 -0.03 0.08 -0.04 4.32 4.51 1aorA1 THR 379 HG23 0.05 0.04 0.09 -0.04 1.22 1.36 1aorA1 GLU 380 H 0.01 0.13 -0.33 -0.55 8.60 7.87 1aorA1 GLU 380 HA 0.07 0.05 0.41 -0.75 4.29 4.07 1aorA1 GLU 380 HB2 -0.07 0.00 0.08 -0.04 2.09 2.06 1aorA1 GLU 380 HB3 -0.09 0.08 -0.00 -0.04 1.99 1.94 1aorA1 GLU 380 HG2 -0.10 -0.00 0.00 -0.04 2.34 2.19 1aorA1 GLU 380 HG3 -0.06 -0.03 0.08 -0.04 2.34 2.29 1aorA1 VAL 381 H 0.03 0.50 -0.33 -0.55 8.24 7.89 1aorA1 VAL 381 HA 0.22 0.04 0.33 -0.75 4.13 3.96 1aorA1 VAL 381 HB 0.04 0.12 0.08 -0.04 2.12 2.33 1aorA1 VAL 381 HG13 0.15 -0.01 -0.16 -0.04 0.97 0.91 1aorA1 VAL 381 HG23 -0.13 0.00 -0.05 -0.04 0.95 0.73 1aorA1 LEU 382 H 0.09 0.25 -0.22 -0.55 8.37 7.94 1aorA1 LEU 382 HA 0.05 0.03 0.34 -0.75 4.35 4.02 1aorA1 LEU 382 HB2 -0.05 0.11 0.11 -0.04 1.64 1.77 1aorA1 LEU 382 HB3 -0.11 -0.01 -0.04 -0.04 1.64 1.43 1aorA1 LEU 382 HG 0.01 -0.01 0.01 -0.04 1.64 1.60 1aorA1 LEU 382 HD13 -0.05 0.04 -0.12 -0.04 0.93 0.76 1aorA1 LEU 382 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.82 1aorA1 HIS 383 H 0.21 0.28 -0.16 -0.55 8.41 8.19 1aorA1 HIS 383 HA 0.02 0.05 0.42 -0.75 4.63 4.36 1aorA1 HIS 383 HB2 0.02 0.05 0.14 -0.04 3.26 3.42 1aorA1 HIS 383 HB3 0.02 0.01 0.01 -0.04 3.20 3.19 1aorA1 HIS 383 HD2 -0.00 0.03 -0.01 -0.04 6.97 6.94 1aorA1 HIS 383 HE1 -0.01 -0.10 -0.03 -0.04 7.75 7.57 1aorA1 TYR 384 H 0.19 0.49 -0.16 -0.55 8.29 8.26 1aorA1 TYR 384 HA -0.06 0.16 0.77 -0.75 4.56 4.67 1aorA1 TYR 384 HB2 -0.15 -0.03 0.05 -0.04 3.06 2.89 1aorA1 TYR 384 HB3 -0.29 0.05 0.13 -0.04 2.98 2.83 1aorA1 TYR 384 HD2 -0.86 0.00 -0.12 -0.04 7.15 6.13 1aorA1 TYR 384 HE2 -0.35 -0.01 -0.04 -0.04 6.85 6.40 1aorA1 TYR 385 H 0.27 0.54 0.12 -0.55 8.29 8.66 1aorA1 TYR 385 HA 0.01 0.08 0.46 -0.75 4.56 4.36 1aorA1 TYR 385 HB2 0.15 0.18 0.09 -0.04 3.06 3.44 1aorA1 TYR 385 HB3 0.20 -0.04 -0.06 -0.04 2.98 3.03 1aorA1 TYR 385 HD2 0.12 -0.03 0.01 -0.04 7.15 7.22 1aorA1 TYR 385 HE2 -0.24 0.04 -0.08 -0.04 6.85 6.53 1aorA1 ILE 386 H 0.12 0.32 -0.18 -0.55 8.25 7.96 1aorA1 ILE 386 HA 0.10 0.03 0.33 -0.75 4.18 3.89 1aorA1 ILE 386 HB 0.02 0.12 0.06 -0.04 1.89 2.05 1aorA1 ILE 386 HG12 0.07 -0.05 -0.03 -0.04 1.49 1.44 1aorA1 ILE 386 HG13 0.08 0.05 0.07 -0.04 1.21 1.36 1aorA1 ILE 386 HG23 0.02 -0.00 -0.19 -0.04 0.93 0.71 1aorA1 ILE 386 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 1aorA1 GLU 387 H -0.04 0.25 -0.22 -0.55 8.60 8.04 1aorA1 GLU 387 HA -0.04 0.04 0.31 -0.75 4.29 3.84 1aorA1 GLU 387 HB2 -0.06 0.01 0.08 -0.04 2.09 2.07 1aorA1 GLU 387 HB3 -0.13 0.10 0.05 -0.04 1.99 1.97 1aorA1 GLU 387 HG2 -0.08 -0.01 -0.11 -0.04 2.34 2.10 1aorA1 GLU 387 HG3 -0.06 -0.02 0.04 -0.04 2.34 2.25 1aorA1 LYS 388 H -0.08 0.22 -0.33 -0.55 8.42 7.68 1aorA1 LYS 388 HA -0.06 0.01 0.33 -0.75 4.32 3.86 1aorA1 LYS 388 HB2 0.13 0.12 0.10 -0.04 1.87 2.18 1aorA1 LYS 388 HB3 0.07 0.06 0.06 -0.04 1.79 1.94 1aorA1 LYS 388 HG2 -0.43 0.23 0.10 -0.04 1.46 1.32 1aorA1 LYS 388 HG3 -0.44 -0.06 -0.04 -0.04 1.46 0.88 1aorA1 LYS 388 HD2 -0.14 -0.04 -0.07 -0.04 1.69 1.40 1aorA1 LYS 388 HD3 -0.16 -0.03 -0.06 -0.04 1.68 1.39 1aorA1 LYS 388 HE2 -0.41 0.01 -0.03 -0.04 2.99 2.52 1aorA1 LYS 388 HE3 -1.12 0.01 -0.03 -0.04 2.99 1.81 1aorA1 ILE 389 H 0.08 0.55 -0.18 -0.55 8.25 8.15 1aorA1 ILE 389 HA 0.06 0.12 0.47 -0.75 4.18 4.08 1aorA1 ILE 389 HB 0.08 0.10 0.11 -0.04 1.89 2.15 1aorA1 ILE 389 HG12 0.18 -0.05 -0.06 -0.04 1.49 1.51 1aorA1 ILE 389 HG13 0.20 0.22 -0.02 -0.04 1.21 1.56 1aorA1 ILE 389 HG23 0.06 -0.01 -0.21 -0.04 0.93 0.72 1aorA1 ILE 389 HD13 0.21 -0.03 -0.13 -0.04 0.88 0.88 1aorA1 ALA 390 H -0.02 0.40 -0.14 -0.55 8.40 8.10 1aorA1 ALA 390 HA -0.10 -0.00 0.24 -0.75 4.34 3.72 1aorA1 ALA 390 HB3 -0.07 -0.00 0.03 -0.04 1.41 1.32 1aorA1 LYS 391 H -0.05 0.42 -0.22 -0.55 8.42 8.01 1aorA1 LYS 391 HA -0.06 0.14 0.55 -0.75 4.32 4.19 1aorA1 LYS 391 HB2 -0.04 -0.07 -0.07 -0.04 1.87 1.65 1aorA1 LYS 391 HB3 -0.04 -0.02 0.05 -0.04 1.79 1.75 1aorA1 LYS 391 HG2 -0.06 0.17 0.03 -0.04 1.46 1.55 1aorA1 LYS 391 HG3 -0.06 -0.10 -0.07 -0.04 1.46 1.19 1aorA1 LYS 391 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 1aorA1 LYS 391 HD3 -0.08 0.01 -0.10 -0.04 1.68 1.48 1aorA1 LYS 391 HE2 -0.06 0.04 -0.00 -0.04 2.99 2.92 1aorA1 LYS 391 HE3 -0.06 -0.06 -0.02 -0.04 2.99 2.81 1aorA1 ARG 392 H -0.04 0.30 -0.68 -0.55 8.46 7.50 1aorA1 ARG 392 HA -0.02 0.03 0.03 -0.75 4.34 3.63 1aorA1 ARG 392 HB2 -0.03 0.11 -0.23 -0.04 1.90 1.70 1aorA1 ARG 392 HB3 -0.02 -0.11 0.18 -0.04 1.80 1.81 1aorA1 ARG 392 HG2 -0.06 -0.02 0.01 -0.04 1.67 1.57 1aorA1 ARG 392 HG3 -0.07 0.06 -0.14 -0.04 1.67 1.49 1aorA1 ARG 392 HD2 -0.03 0.03 0.01 -0.04 3.22 3.19 1aorA1 ARG 392 HD3 -0.03 -0.12 0.03 -0.04 3.22 3.05 1aorA1 GLU 393 H 0.01 0.50 -0.11 -0.55 8.60 8.45 1aorA1 GLU 393 HA 0.02 0.21 0.85 -0.75 4.29 4.62 1aorA1 GLU 393 HB2 -0.02 -0.06 0.03 -0.04 2.09 2.00 1aorA1 GLU 393 HB3 0.00 -0.07 -0.10 -0.04 1.99 1.79 1aorA1 GLU 393 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.26 1aorA1 GLU 393 HG3 -0.02 0.21 -0.27 -0.04 2.34 2.23 1aorA1 GLY 394 H 0.05 0.20 0.13 -0.55 8.43 8.26 1aorA1 GLY 394 HA2 0.10 0.11 0.34 -0.51 4.01 4.05 1aorA1 GLY 394 HA3 0.15 0.00 0.43 -0.51 4.01 4.08 1aorA1 PHE 395 H 0.39 0.18 0.20 -0.55 8.34 8.55 1aorA1 PHE 395 HA 0.14 0.11 0.36 -0.75 4.62 4.47 1aorA1 PHE 395 HB2 0.26 0.07 0.14 -0.04 3.15 3.58 1aorA1 PHE 395 HB3 0.40 0.00 0.01 -0.04 3.06 3.43 1aorA1 PHE 395 HD2 0.15 0.03 -0.09 -0.04 7.28 7.34 1aorA1 PHE 395 HE2 0.02 0.02 -0.08 -0.04 7.38 7.30 1aorA1 PHE 395 HZ 0.09 0.04 -0.08 -0.04 7.32 7.33 1aorA1 GLY 396 H 0.25 0.43 -0.33 -0.55 8.43 8.24 1aorA1 GLY 396 HA2 0.20 -0.06 0.15 -0.51 4.01 3.79 1aorA1 GLY 396 HA3 0.14 0.18 -0.15 -0.51 4.01 3.67 1aorA1 ASP 397 H 0.02 0.47 -0.77 -0.55 8.40 7.57 1aorA1 ASP 397 HA -0.03 0.12 0.38 -0.75 4.63 4.34 1aorA1 ASP 397 HB2 -0.01 0.13 -0.16 -0.04 2.71 2.63 1aorA1 ASP 397 HB3 -0.04 0.03 -0.04 -0.04 2.70 2.61 1aorA1 LYS 398 H -0.20 0.31 -0.24 -0.55 8.42 7.74 1aorA1 LYS 398 HA -0.13 0.12 0.46 -0.75 4.32 4.03 1aorA1 LYS 398 HB2 -0.83 0.09 0.10 -0.04 1.87 1.19 1aorA1 LYS 398 HB3 -0.31 -0.02 -0.02 -0.04 1.79 1.41 1aorA1 LYS 398 HG2 -0.19 0.03 -0.03 -0.04 1.46 1.22 1aorA1 LYS 398 HG3 -0.24 -0.03 -0.04 -0.04 1.46 1.11 1aorA1 LYS 398 HD2 -0.17 -0.00 -0.03 -0.04 1.69 1.44 1aorA1 LYS 398 HD3 -1.00 -0.03 0.01 -0.04 1.68 0.62 1aorA1 LYS 398 HE2 0.11 -0.02 -0.04 -0.04 2.99 2.99 1aorA1 LYS 398 HE3 -0.19 -0.00 -0.05 -0.04 2.99 2.71 1aorA1 LEU 399 H -0.09 0.38 -0.15 -0.55 8.37 7.96 1aorA1 LEU 399 HA 0.03 0.04 0.34 -0.75 4.35 4.01 1aorA1 LEU 399 HB2 0.13 0.09 0.01 -0.04 1.64 1.83 1aorA1 LEU 399 HB3 0.14 -0.08 -0.05 -0.04 1.64 1.61 1aorA1 LEU 399 HG 0.18 0.13 -0.10 -0.04 1.64 1.81 1aorA1 LEU 399 HD13 0.26 -0.03 -0.18 -0.04 0.93 0.95 1aorA1 LEU 399 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 1aorA1 ALA 400 H 0.01 0.42 -0.49 -0.55 8.40 7.79 1aorA1 ALA 400 HA -0.09 -0.08 0.37 -0.75 4.34 3.78 1aorA1 ALA 400 HB3 -0.09 0.09 0.13 -0.04 1.41 1.49 1aorA1 GLU 401 H 0.05 0.36 -0.60 -0.55 8.60 7.86 1aorA1 GLU 401 HA 0.04 0.13 0.67 -0.75 4.29 4.38 1aorA1 GLU 401 HB2 0.03 0.11 -0.00 -0.04 2.09 2.18 1aorA1 GLU 401 HB3 0.04 -0.08 0.10 -0.04 1.99 2.01 1aorA1 GLU 401 HG2 -0.02 0.12 0.01 -0.04 2.34 2.42 1aorA1 GLU 401 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.25 1aorA1 GLY 402 H 0.28 0.40 -0.25 -0.55 8.43 8.31 1aorA1 GLY 402 HA2 0.16 0.01 0.31 -0.51 4.01 3.98 1aorA1 GLY 402 HA3 0.18 0.17 0.62 -0.51 4.01 4.47 1aorA1 SER 403 H -0.02 0.12 0.11 -0.55 8.46 8.13 1aorA1 SER 403 HA 0.00 0.10 0.38 -0.75 4.49 4.22 1aorA1 SER 403 HB2 -0.01 0.04 -0.14 -0.04 3.95 3.79 1aorA1 SER 403 HB3 0.03 -0.03 0.02 -0.04 3.93 3.91 1aorA1 TYR 404 H 0.18 0.16 -0.12 -0.55 8.29 7.96 1aorA1 TYR 404 HA 0.03 0.06 0.41 -0.75 4.56 4.31 1aorA1 TYR 404 HB2 0.03 -0.07 0.04 -0.04 3.06 3.02 1aorA1 TYR 404 HB3 0.03 0.11 0.08 -0.04 2.98 3.15 1aorA1 TYR 404 HD2 0.02 0.03 -0.12 -0.04 7.15 7.04 1aorA1 TYR 404 HE2 0.02 0.04 -0.04 -0.04 6.85 6.83 1aorA1 ARG 405 H 0.17 0.22 -0.17 -0.55 8.46 8.12 1aorA1 ARG 405 HA 0.02 0.03 0.38 -0.75 4.34 4.02 1aorA1 ARG 405 HB2 0.07 0.13 -0.05 -0.04 1.90 2.01 1aorA1 ARG 405 HB3 0.03 0.00 -0.00 -0.04 1.80 1.79 1aorA1 ARG 405 HG2 0.10 -0.02 0.04 -0.04 1.67 1.75 1aorA1 ARG 405 HG3 0.19 -0.10 0.05 -0.04 1.67 1.77 1aorA1 ARG 405 HD2 0.08 0.32 0.18 -0.04 3.22 3.75 1aorA1 ARG 405 HD3 0.04 -0.05 0.07 -0.04 3.22 3.24 1aorA1 LEU 406 H 0.02 0.42 -0.40 -0.55 8.37 7.86 1aorA1 LEU 406 HA 0.03 0.06 0.33 -0.75 4.35 4.02 1aorA1 LEU 406 HB2 0.02 0.11 -0.03 -0.04 1.64 1.70 1aorA1 LEU 406 HB3 0.01 0.03 0.05 -0.04 1.64 1.70 1aorA1 LEU 406 HG 0.10 -0.01 -0.36 -0.04 1.64 1.33 1aorA1 LEU 406 HD13 0.10 -0.00 -0.16 -0.04 0.93 0.83 1aorA1 LEU 406 HD23 -0.04 -0.03 -0.13 -0.04 0.89 0.64 1aorA1 ALA 407 H -0.04 0.59 -0.09 -0.55 8.40 8.32 1aorA1 ALA 407 HA 0.06 0.03 0.30 -0.75 4.34 3.98 1aorA1 ALA 407 HB3 -0.08 0.07 -0.03 -0.04 1.41 1.33 1aorA1 GLU 408 H -0.24 0.71 -0.21 -0.55 8.60 8.31 1aorA1 GLU 408 HA -0.19 -0.07 0.38 -0.75 4.29 3.65 1aorA1 GLU 408 HB2 -0.54 -0.01 0.06 -0.04 2.09 1.55 1aorA1 GLU 408 HB3 -0.17 0.14 0.13 -0.04 1.99 2.05 1aorA1 GLU 408 HG2 -0.07 0.03 -0.21 -0.04 2.34 2.05 1aorA1 GLU 408 HG3 -0.09 -0.07 0.02 -0.04 2.34 2.17 1aorA1 SER 409 H -0.06 0.50 -0.27 -0.55 8.46 8.08 1aorA1 SER 409 HA -0.12 0.03 0.40 -0.75 4.49 4.05 1aorA1 SER 409 HB2 -0.19 -0.07 0.11 -0.04 3.95 3.76 1aorA1 SER 409 HB3 -0.09 0.09 0.12 -0.04 3.93 4.01 1aorA1 TYR 410 H 0.08 0.29 -0.54 -0.55 8.29 7.57 1aorA1 TYR 410 HA 0.00 0.16 0.82 -0.75 4.56 4.78 1aorA1 TYR 410 HB2 0.01 0.05 0.03 -0.04 3.06 3.11 1aorA1 TYR 410 HB3 0.07 -0.03 0.10 -0.04 2.98 3.07 1aorA1 TYR 410 HD2 0.06 0.20 -0.01 -0.04 7.15 7.37 1aorA1 TYR 410 HE2 0.10 -0.03 -0.03 -0.04 6.85 6.85 1aorA1 GLY 411 H -0.08 0.43 -0.30 -0.55 8.43 7.94 1aorA1 GLY 411 HA2 -0.17 0.04 0.34 -0.51 4.01 3.70 1aorA1 GLY 411 HA3 -0.25 0.04 0.45 -0.51 4.01 3.74 1aorA1 HIS 412 H -0.05 0.55 -0.09 -0.55 8.41 8.27 1aorA1 HIS 412 HA -0.08 0.13 0.74 -0.75 4.63 4.66 1aorA1 HIS 412 HB2 -0.16 0.04 0.02 -0.04 3.26 3.12 1aorA1 HIS 412 HB3 -0.11 -0.15 0.10 -0.04 3.20 3.00 1aorA1 HIS 412 HD2 -0.55 0.14 -0.14 -0.04 6.97 6.38 1aorA1 HIS 412 HE1 -0.05 -0.07 0.02 -0.04 7.75 7.60 1aorA1 PRO 413 HA -0.22 0.05 0.22 -0.51 4.44 3.98 1aorA1 PRO 413 HB2 0.02 0.04 -0.07 -0.04 2.28 2.23 1aorA1 PRO 413 HB3 -0.26 0.05 0.06 -0.04 2.02 1.82 1aorA1 PRO 413 HG2 -0.04 0.08 0.01 -0.04 2.03 2.04 1aorA1 PRO 413 HG3 -0.16 0.05 0.02 -0.04 2.03 1.90 1aorA1 PRO 413 HD2 -0.04 0.08 0.04 -0.04 3.68 3.71 1aorA1 PRO 413 HD3 -0.12 0.21 -0.31 -0.04 3.65 3.38 1aorA1 GLU 414 H 0.03 0.16 -0.37 -0.55 8.60 7.87 1aorA1 GLU 414 HA 0.04 0.09 0.50 -0.75 4.29 4.16 1aorA1 GLU 414 HB2 0.03 -0.06 0.11 -0.04 2.09 2.12 1aorA1 GLU 414 HB3 0.04 0.01 0.07 -0.04 1.99 2.07 1aorA1 GLU 414 HG2 0.05 0.07 -0.33 -0.04 2.34 2.09 1aorA1 GLU 414 HG3 0.05 0.01 -0.05 -0.04 2.34 2.30 1aorA1 LEU 415 H 0.03 0.46 -0.35 -0.55 8.37 7.96 1aorA1 LEU 415 HA 0.03 0.13 0.62 -0.75 4.35 4.38 1aorA1 LEU 415 HB2 0.03 0.12 0.05 -0.04 1.64 1.80 1aorA1 LEU 415 HB3 0.04 -0.04 0.10 -0.04 1.64 1.70 1aorA1 LEU 415 HG 0.02 -0.03 -0.03 -0.04 1.64 1.56 1aorA1 LEU 415 HD13 0.02 0.00 -0.09 -0.04 0.93 0.82 1aorA1 LEU 415 HD23 0.03 0.00 -0.10 -0.04 0.89 0.79 1aorA1 SER 416 H 0.03 0.39 -0.44 -0.55 8.46 7.89 1aorA1 SER 416 HA 0.06 0.05 0.61 -0.75 4.49 4.46 1aorA1 SER 416 HB2 -0.01 0.04 -0.09 -0.04 3.95 3.86 1aorA1 SER 416 HB3 0.06 0.28 0.19 -0.04 3.93 4.43 1aorA1 MET 417 H 0.09 0.20 0.05 -0.55 8.47 8.26 1aorA1 MET 417 HA 0.04 0.14 0.60 -0.75 4.52 4.54 1aorA1 MET 417 HB2 0.13 -0.07 0.18 -0.04 2.15 2.35 1aorA1 MET 417 HB3 -0.24 -0.03 0.09 -0.04 2.03 1.82 1aorA1 MET 417 HG2 0.12 0.11 -0.05 -0.04 2.63 2.77 1aorA1 MET 417 HG3 0.20 0.01 -0.15 -0.04 2.56 2.58 1aorA1 MET 417 HE3 -0.03 0.05 -0.35 -0.04 2.10 1.73 1aorA1 THR 418 H 0.08 0.57 0.05 -0.55 8.28 8.43 1aorA1 THR 418 HA 0.01 0.24 0.81 -0.75 4.39 4.69 1aorA1 THR 418 HB 0.05 -0.14 -0.35 -0.04 4.32 3.85 1aorA1 THR 418 HG23 0.10 -0.04 -0.52 -0.04 1.22 0.71 1aorA1 VAL 419 H -0.01 0.54 0.20 -0.55 8.24 8.42 1aorA1 VAL 419 HA 0.01 0.21 0.79 -0.75 4.13 4.39 1aorA1 VAL 419 HB -0.02 -0.18 0.20 -0.04 2.12 2.09 1aorA1 VAL 419 HG13 0.03 0.08 -0.04 -0.04 0.97 1.00 1aorA1 VAL 419 HG23 -0.03 -0.02 -0.11 -0.04 0.95 0.75 1aorA1 LYS 420 H 0.00 0.27 0.12 -0.55 8.42 8.26 1aorA1 LYS 420 HA 0.06 0.11 0.32 -0.75 4.32 4.07 1aorA1 LYS 420 HB2 0.09 0.01 0.04 -0.04 1.87 1.97 1aorA1 LYS 420 HB3 0.30 0.07 0.19 -0.04 1.79 2.30 1aorA1 LYS 420 HG2 0.08 -0.02 0.05 -0.04 1.46 1.53 1aorA1 LYS 420 HG3 0.02 0.10 -0.03 -0.04 1.46 1.51 1aorA1 LYS 420 HD2 -0.05 -0.05 -0.14 -0.04 1.69 1.42 1aorA1 LYS 420 HD3 -0.39 -0.01 -0.09 -0.04 1.68 1.15 1aorA1 LYS 420 HE2 -0.20 -0.01 -0.14 -0.04 2.99 2.60 1aorA1 LYS 420 HE3 -0.20 -0.13 -0.17 -0.04 2.99 2.44 1aorA1 LYS 421 H -0.07 0.02 -0.37 -0.55 8.42 7.45 1aorA1 LYS 421 HA -0.02 -0.09 0.14 -0.75 4.32 3.59 1aorA1 LYS 421 HB2 -0.03 0.32 0.10 -0.04 1.87 2.22 1aorA1 LYS 421 HB3 0.02 -0.09 0.15 -0.04 1.79 1.83 1aorA1 LYS 421 HG2 -0.62 -0.12 -0.04 -0.04 1.46 0.64 1aorA1 LYS 421 HG3 -0.30 -0.08 -0.32 -0.04 1.46 0.72 1aorA1 LYS 421 HD2 -0.10 0.24 0.02 -0.04 1.69 1.82 1aorA1 LYS 421 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.57 1aorA1 LYS 421 HE2 -0.43 -0.10 -0.06 -0.04 2.99 2.36 1aorA1 LYS 421 HE3 -0.21 0.03 -0.08 -0.04 2.99 2.70 1aorA1 LEU 422 H 0.03 0.42 -0.49 -0.55 8.37 7.79 1aorA1 LEU 422 HA 0.05 0.06 0.82 -0.75 4.35 4.53 1aorA1 LEU 422 HB2 0.06 0.18 0.05 -0.04 1.64 1.89 1aorA1 LEU 422 HB3 0.04 -0.11 0.12 -0.04 1.64 1.65 1aorA1 LEU 422 HG 0.05 0.19 -0.21 -0.04 1.64 1.64 1aorA1 LEU 422 HD13 0.06 -0.07 0.06 -0.04 0.93 0.95 1aorA1 LEU 422 HD23 0.07 0.01 -0.34 -0.04 0.89 0.59 1aorA1 GLU 423 H 0.03 0.05 0.11 -0.55 8.60 8.25 1aorA1 GLU 423 HA 0.05 0.14 0.49 -0.75 4.29 4.21 1aorA1 GLU 423 HB2 0.01 -0.16 0.05 -0.04 2.09 1.95 1aorA1 GLU 423 HB3 0.08 0.12 -0.02 -0.04 1.99 2.13 1aorA1 GLU 423 HG2 -0.08 -0.04 0.06 -0.04 2.34 2.23 1aorA1 GLU 423 HG3 0.01 0.05 -0.03 -0.04 2.34 2.33 1aorA1 LEU 424 H 0.03 0.50 0.34 -0.55 8.37 8.69 1aorA1 LEU 424 HA -0.18 0.20 0.46 -0.75 4.35 4.07 1aorA1 LEU 424 HB2 -0.24 -0.01 0.10 -0.04 1.64 1.46 1aorA1 LEU 424 HB3 -0.39 0.05 0.02 -0.04 1.64 1.28 1aorA1 LEU 424 HG -0.20 0.02 -0.11 -0.04 1.64 1.31 1aorA1 LEU 424 HD13 -0.42 -0.01 -0.09 -0.04 0.93 0.37 1aorA1 LEU 424 HD23 -0.80 0.03 -0.04 -0.04 0.89 0.03 1aorA1 PRO 425 HA -0.03 0.08 0.56 -0.51 4.44 4.55 1aorA1 PRO 425 HB2 -0.11 -0.01 -0.08 -0.04 2.28 2.04 1aorA1 PRO 425 HB3 -0.15 -0.09 0.11 -0.04 2.02 1.85 1aorA1 PRO 425 HG2 0.44 -0.04 -0.07 -0.04 2.03 2.32 1aorA1 PRO 425 HG3 0.23 0.09 0.09 -0.04 2.03 2.40 1aorA1 PRO 425 HD2 -0.37 0.14 0.05 -0.04 3.68 3.46 1aorA1 PRO 425 HD3 -0.36 0.30 0.11 -0.04 3.65 3.66 1aorA1 ALA 426 H -0.69 -0.01 0.09 -0.55 8.40 7.25 1aorA1 ALA 426 HA -2.56 0.17 0.17 -0.75 4.34 1.37 1aorA1 ALA 426 HB3 -0.90 -0.03 0.13 -0.04 1.41 0.57 1aorA1 TYR 427 H -0.19 0.69 -0.00 -0.55 8.29 8.24 1aorA1 TYR 427 HA -0.04 0.31 0.84 -0.75 4.56 4.91 1aorA1 TYR 427 HB2 0.29 -0.04 -0.11 -0.04 3.06 3.16 1aorA1 TYR 427 HB3 -0.02 0.06 -0.12 -0.04 2.98 2.86 1aorA1 TYR 427 HD2 0.12 0.05 -0.15 -0.04 7.15 7.13 1aorA1 TYR 427 HE2 0.02 -0.06 -0.09 -0.04 6.85 6.67 1aorA1 ASP 428 H 0.14 0.60 0.16 -0.55 8.40 8.75 1aorA1 ASP 428 HA 0.35 0.17 0.58 -0.75 4.63 4.97 1aorA1 ASP 428 HB2 0.20 0.01 -0.12 -0.04 2.71 2.76 1aorA1 ASP 428 HB3 0.18 -0.02 0.06 -0.04 2.70 2.88 1aorA1 PRO 429 HA -0.01 0.10 0.32 -0.51 4.44 4.34 1aorA1 PRO 429 HB2 -0.08 -0.00 -0.04 -0.04 2.28 2.12 1aorA1 PRO 429 HB3 -0.09 0.02 0.02 -0.04 2.02 1.93 1aorA1 PRO 429 HG2 -0.43 0.04 0.03 -0.04 2.03 1.63 1aorA1 PRO 429 HG3 -0.70 0.07 0.05 -0.04 2.03 1.41 1aorA1 PRO 429 HD2 -0.31 0.10 0.24 -0.04 3.68 3.67 1aorA1 PRO 429 HD3 0.09 0.29 0.21 -0.04 3.65 4.21 1aorA1 ARG 430 H 0.17 0.15 -0.42 -0.55 8.46 7.80 1aorA1 ARG 430 HA 0.16 0.06 0.16 -0.75 4.34 3.97 1aorA1 ARG 430 HB2 0.22 -0.04 -0.09 -0.04 1.90 1.95 1aorA1 ARG 430 HB3 0.21 0.10 -0.12 -0.04 1.80 1.94 1aorA1 ARG 430 HG2 0.22 -0.03 -0.03 -0.04 1.67 1.79 1aorA1 ARG 430 HG3 0.36 -0.18 -0.01 -0.04 1.67 1.79 1aorA1 ARG 430 HD2 0.17 0.07 0.09 -0.04 3.22 3.50 1aorA1 ARG 430 HD3 0.19 0.25 0.13 -0.04 3.22 3.75 1aorA1 GLY 431 H 0.07 0.33 -0.55 -0.55 8.43 7.74 1aorA1 GLY 431 HA2 0.02 0.20 0.74 -0.51 4.01 4.47 1aorA1 GLY 431 HA3 0.03 0.05 0.21 -0.51 4.01 3.79 1aorA1 ALA 432 H -0.06 0.40 -0.46 -0.55 8.40 7.73 1aorA1 ALA 432 HA -0.26 0.11 0.57 -0.75 4.34 4.01 1aorA1 ALA 432 HB3 -0.19 -0.00 -0.07 -0.04 1.41 1.11 1aorA1 GLU 433 H -0.19 0.62 0.16 -0.55 8.60 8.64 1aorA1 GLU 433 HA -0.06 0.12 0.44 -0.75 4.29 4.04 1aorA1 GLU 433 HB2 -0.04 0.11 0.08 -0.04 2.09 2.20 1aorA1 GLU 433 HB3 -0.01 -0.08 -0.01 -0.04 1.99 1.85 1aorA1 GLU 433 HG2 0.07 0.01 0.04 -0.04 2.34 2.42 1aorA1 GLU 433 HG3 0.08 0.11 0.04 -0.04 2.34 2.53 1aorA1 GLY 434 H -0.14 0.23 -0.08 -0.55 8.43 7.89 1aorA1 GLY 434 HA2 -0.12 0.10 0.45 -0.51 4.01 3.93 1aorA1 GLY 434 HA3 -0.14 0.08 0.24 -0.51 4.01 3.67 1aorA1 HIS 435 H -0.14 0.17 -0.34 -0.55 8.41 7.55 1aorA1 HIS 435 HA -0.38 0.01 0.44 -0.75 4.63 3.94 1aorA1 HIS 435 HB2 -0.37 -0.06 -0.03 -0.04 3.26 2.76 1aorA1 HIS 435 HB3 -0.40 0.25 -0.00 -0.04 3.20 3.00 1aorA1 HIS 435 HD2 -0.34 0.12 -0.21 -0.04 6.97 6.49 1aorA1 HIS 435 HE1 -0.02 -0.00 0.02 -0.04 7.75 7.70 1aorA1 GLY 436 H -0.19 0.32 -0.31 -0.55 8.43 7.71 1aorA1 GLY 436 HA2 -0.28 0.01 0.34 -0.51 4.01 3.58 1aorA1 GLY 436 HA3 -0.13 0.09 0.26 -0.51 4.01 3.72 1aorA1 LEU 437 H -0.16 0.39 -0.18 -0.55 8.37 7.87 1aorA1 LEU 437 HA -0.14 0.03 0.32 -0.75 4.35 3.80 1aorA1 LEU 437 HB2 -0.14 0.03 0.14 -0.04 1.64 1.62 1aorA1 LEU 437 HB3 -0.19 0.05 -0.06 -0.04 1.64 1.40 1aorA1 LEU 437 HG -0.12 -0.04 -0.06 -0.04 1.64 1.38 1aorA1 LEU 437 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.70 1aorA1 LEU 437 HD23 -0.33 0.01 -0.08 -0.04 0.89 0.45 1aorA1 GLY 438 H -0.27 0.30 -0.47 -0.55 8.43 7.44 1aorA1 GLY 438 HA2 -0.15 -0.03 0.35 -0.51 4.01 3.68 1aorA1 GLY 438 HA3 -0.27 0.05 0.35 -0.51 4.01 3.63 1aorA1 TYR 439 H -0.34 0.42 -0.06 -0.55 8.29 7.75 1aorA1 TYR 439 HA -0.08 -0.01 0.42 -0.75 4.56 4.14 1aorA1 TYR 439 HB2 -0.16 0.16 0.16 -0.04 3.06 3.18 1aorA1 TYR 439 HB3 -0.11 -0.03 -0.02 -0.04 2.98 2.77 1aorA1 TYR 439 HD2 -0.21 0.06 -0.09 -0.04 7.15 6.88 1aorA1 TYR 439 HE2 -0.04 -0.06 -0.17 -0.04 6.85 6.53 1aorA1 ALA 440 H 0.00 0.42 -0.18 -0.55 8.40 8.09 1aorA1 ALA 440 HA 0.03 0.16 0.40 -0.75 4.34 4.18 1aorA1 ALA 440 HB3 -0.03 -0.03 -0.13 -0.04 1.41 1.18 1aorA1 THR 441 H -0.06 0.39 -0.28 -0.55 8.28 7.78 1aorA1 THR 441 HA 0.09 0.22 0.87 -0.75 4.39 4.81 1aorA1 THR 441 HB 0.04 -0.07 0.00 -0.04 4.32 4.26 1aorA1 THR 441 HG23 -0.54 -0.01 -0.12 -0.04 1.22 0.51 1aorA1 ASN 442 H 0.12 0.53 -0.03 -0.55 8.53 8.61 1aorA1 ASN 442 HA 0.56 -0.11 0.40 -0.75 4.76 4.86 1aorA1 ASN 442 HB2 0.17 0.22 0.19 -0.04 2.88 3.42 1aorA1 ASN 442 HB3 0.14 0.33 0.23 -0.04 2.79 3.45 1aorA1 ASN 442 HD21 0.15 -0.29 -0.16 -0.04 7.03 6.68 1aorA1 ASN 442 HD22 0.16 0.38 -0.12 -0.04 7.74 8.13 1aorA1 ASN 443 H -0.16 0.06 0.18 -0.55 8.53 8.06 1aorA1 ASN 443 HA -0.15 0.19 0.33 -0.75 4.76 4.37 1aorA1 ASN 443 HB2 -0.57 -0.10 0.07 -0.04 2.88 2.23 1aorA1 ASN 443 HB3 -0.33 0.01 -0.03 -0.04 2.79 2.40 1aorA1 ASN 443 HD21 -2.09 0.15 0.13 -0.04 7.03 5.18 1aorA1 ASN 443 HD22 -1.46 -0.07 0.05 -0.04 7.74 6.22 1aorA1 ARG 444 H -0.00 -0.04 -0.35 -0.55 8.46 7.51 1aorA1 ARG 444 HA 0.02 0.47 0.90 -0.75 4.34 4.97 1aorA1 ARG 444 HB2 0.01 0.01 0.18 -0.04 1.90 2.07 1aorA1 ARG 444 HB3 -0.01 -0.12 -0.00 -0.04 1.80 1.63 1aorA1 ARG 444 HG2 0.06 0.13 -0.32 -0.04 1.67 1.50 1aorA1 ARG 444 HG3 0.05 -0.05 -0.15 -0.04 1.67 1.48 1aorA1 ARG 444 HD2 0.03 0.01 -0.01 -0.04 3.22 3.20 1aorA1 ARG 444 HD3 0.06 -0.15 -0.09 -0.04 3.22 3.00 1aorA1 GLY 445 H 0.03 0.45 -0.23 -0.55 8.43 8.14 1aorA1 GLY 445 HA2 0.04 0.12 0.19 -0.51 4.01 3.86 1aorA1 GLY 445 HA3 0.06 0.14 0.89 -0.51 4.01 4.60 1aorA1 GLY 446 H 0.02 0.46 0.25 -0.55 8.43 8.61 1aorA1 GLY 446 HA2 0.01 0.15 0.47 -0.51 4.01 4.13 1aorA1 GLY 446 HA3 -0.10 -0.03 0.38 -0.51 4.01 3.74 1aorA1 CYS 447 H 0.16 0.52 0.43 -0.55 8.50 9.06 1aorA1 CYS 447 HA 0.22 0.09 0.84 -0.75 4.58 4.97 1aorA1 CYS 447 HB2 0.11 0.09 -0.28 -0.04 2.97 2.85 1aorA1 CYS 447 HB3 0.12 0.15 -0.09 -0.04 2.97 3.11 1aorA1 HIS 448 H 0.56 0.02 0.14 -0.55 8.41 8.59 1aorA1 HIS 448 HA 0.18 0.35 0.76 -0.75 4.63 5.17 1aorA1 HIS 448 HB2 0.63 -0.01 -0.06 -0.04 3.26 3.77 1aorA1 HIS 448 HB3 0.64 0.10 -0.05 -0.04 3.20 3.85 1aorA1 HIS 448 HD2 0.51 0.02 -0.12 -0.04 6.97 7.34 1aorA1 HIS 448 HE1 0.19 0.01 0.06 -0.04 7.75 7.97 1aorA1 ILE 449 H -0.75 0.07 0.08 -0.55 8.25 7.11 1aorA1 ILE 449 HA -0.03 0.16 0.65 -0.75 4.18 4.21 1aorA1 ILE 449 HB -0.13 0.08 0.05 -0.04 1.89 1.84 1aorA1 ILE 449 HG12 -0.16 -0.01 0.07 -0.04 1.49 1.34 1aorA1 ILE 449 HG13 -0.83 -0.12 0.14 -0.04 1.21 0.36 1aorA1 ILE 449 HG23 -0.21 -0.01 0.05 -0.04 0.93 0.72 1aorA1 ILE 449 HD13 -0.07 0.02 -0.01 -0.04 0.88 0.78 1aorA1 LYS 450 H 0.05 0.12 -0.36 -0.55 8.42 7.68 1aorA1 LYS 450 HA 0.11 0.15 0.65 -0.75 4.32 4.47 1aorA1 LYS 450 HB2 0.22 0.06 -0.06 -0.04 1.87 2.05 1aorA1 LYS 450 HB3 0.27 0.08 0.10 -0.04 1.79 2.20 1aorA1 LYS 450 HG2 0.07 -0.10 -0.05 -0.04 1.46 1.33 1aorA1 LYS 450 HG3 0.08 0.07 -0.01 -0.04 1.46 1.56 1aorA1 LYS 450 HD2 0.05 0.07 -0.04 -0.04 1.69 1.74 1aorA1 LYS 450 HD3 0.03 -0.06 -0.27 -0.04 1.68 1.34 1aorA1 LYS 450 HE2 0.01 -0.11 0.00 -0.04 2.99 2.85 1aorA1 LYS 450 HE3 0.00 0.29 0.08 -0.04 2.99 3.32 1aorA1 ASN 451 H 0.13 0.14 -0.64 -0.55 8.53 7.61 1aorA1 ASN 451 HA 0.15 0.09 0.16 -0.75 4.76 4.41 1aorA1 ASN 451 HB2 -0.04 -0.05 0.09 -0.04 2.88 2.83 1aorA1 ASN 451 HB3 -0.01 0.16 0.04 -0.04 2.79 2.94 1aorA1 ASN 451 HD21 0.03 0.26 -0.07 -0.04 7.03 7.22 1aorA1 ASN 451 HD22 -0.00 -0.02 0.09 -0.04 7.74 7.77 1aorA1 TYR 452 H 0.27 0.20 -0.06 -0.55 8.29 8.15 1aorA1 TYR 452 HA 0.03 0.17 0.49 -0.75 4.56 4.49 1aorA1 TYR 452 HB2 0.07 0.05 0.15 -0.04 3.06 3.29 1aorA1 TYR 452 HB3 0.04 0.04 0.22 -0.04 2.98 3.24 1aorA1 TYR 452 HD2 0.08 0.10 -0.07 -0.04 7.15 7.22 1aorA1 TYR 452 HE2 0.04 0.03 -0.09 -0.04 6.85 6.79 1aorA1 MET 453 H -0.06 0.55 0.32 -0.55 8.47 8.73 1aorA1 MET 453 HA -0.74 0.13 0.30 -0.75 4.52 3.45 1aorA1 MET 453 HB2 -0.11 -0.01 -0.00 -0.04 2.15 1.99 1aorA1 MET 453 HB3 -0.29 -0.08 -0.03 -0.04 2.03 1.59 1aorA1 MET 453 HG2 -0.23 0.19 -0.07 -0.04 2.63 2.49 1aorA1 MET 453 HG3 -0.21 0.09 -0.28 -0.04 2.56 2.12 1aorA1 MET 453 HE3 -0.19 -0.01 -0.08 -0.04 2.10 1.78 1aorA1 ILE 454 H -1.12 0.08 -0.48 -0.55 8.25 6.18 1aorA1 ILE 454 HA -0.65 0.10 0.39 -0.75 4.18 3.26 1aorA1 ILE 454 HB -1.96 -0.03 -0.03 -0.04 1.89 -0.17 1aorA1 ILE 454 HG12 -2.14 -0.06 -0.06 -0.04 1.49 -0.80 1aorA1 ILE 454 HG13 -2.10 0.01 -0.08 -0.04 1.21 -1.01 1aorA1 ILE 454 HG23 -0.44 0.01 -0.12 -0.04 0.93 0.35 1aorA1 ILE 454 HD13 -0.64 0.03 -0.10 -0.04 0.88 0.12 1aorA1 SER 455 H -0.73 0.38 -0.19 -0.55 8.46 7.38 1aorA1 SER 455 HA -0.00 -0.04 0.40 -0.75 4.49 4.09 1aorA1 SER 455 HB2 -0.11 0.16 0.19 -0.04 3.95 4.15 1aorA1 SER 455 HB3 0.15 0.28 0.05 -0.04 3.93 4.37 1aorA1 PRO 456 HA -0.12 0.02 0.35 -0.51 4.44 4.18 1aorA1 PRO 456 HB2 -0.24 -0.01 -0.03 -0.04 2.28 1.96 1aorA1 PRO 456 HB3 -0.19 0.02 -0.01 -0.04 2.02 1.80 1aorA1 PRO 456 HG2 -0.35 0.06 0.12 -0.04 2.03 1.82 1aorA1 PRO 456 HG3 -0.38 -0.00 0.03 -0.04 2.03 1.63 1aorA1 PRO 456 HD2 -0.62 -0.09 -0.04 -0.04 3.68 2.89 1aorA1 PRO 456 HD3 -0.39 0.20 0.17 -0.04 3.65 3.59 1aorA1 GLU 457 H -0.29 0.52 -0.08 -0.55 8.60 8.20 1aorA1 GLU 457 HA -0.16 0.11 0.26 -0.75 4.29 3.75 1aorA1 GLU 457 HB2 -0.31 0.04 0.06 -0.04 2.09 1.85 1aorA1 GLU 457 HB3 -0.23 0.01 0.01 -0.04 1.99 1.74 1aorA1 GLU 457 HG2 -0.18 0.02 -0.19 -0.04 2.34 1.95 1aorA1 GLU 457 HG3 -0.24 0.04 0.01 -0.04 2.34 2.10 1aorA1 ILE 458 H -0.20 0.36 -0.16 -0.55 8.25 7.70 1aorA1 ILE 458 HA -0.10 0.27 1.05 -0.75 4.18 4.66 1aorA1 ILE 458 HB -0.21 -0.04 0.11 -0.04 1.89 1.71 1aorA1 ILE 458 HG12 -0.09 -0.05 -0.03 -0.04 1.49 1.27 1aorA1 ILE 458 HG13 -0.10 0.10 0.08 -0.04 1.21 1.24 1aorA1 ILE 458 HG23 -0.06 -0.02 -0.16 -0.04 0.93 0.65 1aorA1 ILE 458 HD13 -0.20 0.02 -0.26 -0.04 0.88 0.40 1aorA1 LEU 459 H -0.07 0.37 0.20 -0.55 8.37 8.33 1aorA1 LEU 459 HA 0.05 0.15 0.62 -0.75 4.35 4.42 1aorA1 LEU 459 HB2 0.23 0.01 0.11 -0.04 1.64 1.95 1aorA1 LEU 459 HB3 0.24 -0.05 0.04 -0.04 1.64 1.83 1aorA1 LEU 459 HG -0.04 0.07 -0.08 -0.04 1.64 1.56 1aorA1 LEU 459 HD13 0.20 -0.04 -0.09 -0.04 0.93 0.96 1aorA1 LEU 459 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.71 1aorA1 GLY 460 H 0.02 0.36 -0.01 -0.55 8.43 8.25 1aorA1 GLY 460 HA2 -0.01 -0.00 -0.04 -0.51 4.01 3.45 1aorA1 GLY 460 HA3 -0.01 0.13 0.54 -0.51 4.01 4.16 1aorA1 TYR 461 H 0.19 0.48 -0.28 -0.55 8.29 8.13 1aorA1 TYR 461 HA 0.05 0.24 0.59 -0.75 4.56 4.69 1aorA1 TYR 461 HB2 0.11 -0.11 -0.05 -0.04 3.06 2.96 1aorA1 TYR 461 HB3 0.02 0.06 -0.11 -0.04 2.98 2.92 1aorA1 TYR 461 HD2 0.14 0.04 -0.20 -0.04 7.15 7.10 1aorA1 TYR 461 HE2 0.15 0.01 -0.07 -0.04 6.85 6.89 1aorA1 PRO 462 HA 0.08 0.08 0.33 -0.51 4.44 4.42 1aorA1 PRO 462 HB2 -0.06 0.05 -0.07 -0.04 2.28 2.16 1aorA1 PRO 462 HB3 0.10 -0.01 0.04 -0.04 2.02 2.12 1aorA1 PRO 462 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 1aorA1 PRO 462 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 1aorA1 PRO 462 HD2 -0.14 0.07 0.17 -0.04 3.68 3.74 1aorA1 PRO 462 HD3 0.32 0.15 0.45 -0.04 3.65 4.54 1aorA1 TYR 463 H -0.37 0.31 -0.23 -0.55 8.29 7.45 1aorA1 TYR 463 HA -0.07 0.29 0.33 -0.75 4.56 4.35 1aorA1 TYR 463 HB2 -0.03 0.01 0.05 -0.04 3.06 3.05 1aorA1 TYR 463 HB3 -0.04 0.14 0.01 -0.04 2.98 3.05 1aorA1 TYR 463 HD2 -0.01 0.14 -0.42 -0.04 7.15 6.82 1aorA1 TYR 463 HE2 -0.00 -0.03 -0.12 -0.04 6.85 6.66 1aorA1 LYS 464 H 0.09 0.15 0.10 -0.55 8.42 8.21 1aorA1 LYS 464 HA -0.03 0.24 0.52 -0.75 4.32 4.29 1aorA1 LYS 464 HB2 0.01 0.00 0.09 -0.04 1.87 1.93 1aorA1 LYS 464 HB3 0.04 -0.07 0.12 -0.04 1.79 1.83 1aorA1 LYS 464 HG2 -0.00 -0.06 -0.07 -0.04 1.46 1.29 1aorA1 LYS 464 HG3 -0.00 0.03 -0.30 -0.04 1.46 1.14 1aorA1 LYS 464 HD2 -0.03 -0.00 -0.09 -0.04 1.69 1.52 1aorA1 LYS 464 HD3 -0.02 -0.00 -0.15 -0.04 1.68 1.47 1aorA1 LYS 464 HE2 -0.05 0.21 0.07 -0.04 2.99 3.18 1aorA1 LYS 464 HE3 -0.07 0.27 -0.16 -0.04 2.99 2.99 1aorA1 MET 465 H -0.07 0.57 0.20 -0.55 8.47 8.62 1aorA1 MET 465 HA 0.05 0.10 0.73 -0.75 4.52 4.65 1aorA1 MET 465 HB2 -0.12 -0.03 -0.20 -0.04 2.15 1.76 1aorA1 MET 465 HB3 -0.05 -0.05 -0.00 -0.04 2.03 1.89 1aorA1 MET 465 HG2 0.11 0.00 -0.10 -0.04 2.63 2.60 1aorA1 MET 465 HG3 -0.23 0.13 -0.23 -0.04 2.56 2.20 1aorA1 MET 465 HE3 0.04 0.00 -0.22 -0.04 2.10 1.88 1aorA1 ASP 466 H -0.01 0.06 0.13 -0.55 8.40 8.02 1aorA1 ASP 466 HA -0.05 0.31 0.76 -0.75 4.63 4.89 1aorA1 ASP 466 HB2 -0.00 0.06 0.09 -0.04 2.71 2.81 1aorA1 ASP 466 HB3 -0.01 -0.13 0.14 -0.04 2.70 2.67 1aorA1 PRO 467 HA -0.23 -0.06 0.40 -0.51 4.44 4.04 1aorA1 PRO 467 HB2 -0.51 0.13 -0.02 -0.04 2.28 1.84 1aorA1 PRO 467 HB3 -0.25 0.10 0.19 -0.04 2.02 2.02 1aorA1 PRO 467 HG2 -0.35 -0.02 0.06 -0.04 2.03 1.67 1aorA1 PRO 467 HG3 -0.18 0.14 0.15 -0.04 2.03 2.09 1aorA1 PRO 467 HD2 -0.08 0.01 0.29 -0.04 3.68 3.86 1aorA1 PRO 467 HD3 -0.12 0.45 0.37 -0.04 3.65 4.31 1aorA1 HIS 468 H -0.11 0.09 -0.44 -0.55 8.41 7.41 1aorA1 HIS 468 HA -0.07 0.19 0.88 -0.75 4.63 4.87 1aorA1 HIS 468 HB2 -0.05 -0.01 0.02 -0.04 3.26 3.19 1aorA1 HIS 468 HB3 -0.01 0.01 0.15 -0.04 3.20 3.31 1aorA1 HIS 468 HD2 -0.20 -0.01 -0.03 -0.04 6.97 6.68 1aorA1 HIS 468 HE1 -0.35 0.52 0.02 -0.04 7.75 7.90 1aorA1 ASP 469 H -0.04 0.50 -0.24 -0.55 8.40 8.07 1aorA1 ASP 469 HA 0.02 0.07 0.63 -0.75 4.63 4.60 1aorA1 ASP 469 HB2 0.00 0.00 0.13 -0.04 2.71 2.80 1aorA1 ASP 469 HB3 -0.03 0.27 0.26 -0.04 2.70 3.17 1aorA1 VAL 470 H 0.02 0.22 0.13 -0.55 8.24 8.06 1aorA1 VAL 470 HA -0.02 0.21 0.88 -0.75 4.13 4.45 1aorA1 VAL 470 HB -0.00 0.02 0.15 -0.04 2.12 2.25 1aorA1 VAL 470 HG13 0.02 0.01 -0.22 -0.04 0.97 0.74 1aorA1 VAL 470 HG23 0.02 0.02 0.01 -0.04 0.95 0.96 1aorA1 SER 471 H -0.00 0.02 -0.16 -0.55 8.46 7.76 1aorA1 SER 471 HA -0.00 0.24 0.49 -0.75 4.49 4.47 1aorA1 SER 471 HB2 -0.00 -0.02 0.18 -0.04 3.95 4.07 1aorA1 SER 471 HB3 0.00 0.10 0.11 -0.04 3.93 4.10 1aorA1 ASP 472 H -0.01 0.21 0.16 -0.55 8.40 8.22 1aorA1 ASP 472 HA -0.02 0.15 0.31 -0.75 4.63 4.32 1aorA1 ASP 472 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.75 1aorA1 ASP 472 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 1aorA1 ASP 473 H -0.00 0.05 -0.26 -0.55 8.40 7.64 1aorA1 ASP 473 HA 0.00 0.13 0.44 -0.75 4.63 4.45 1aorA1 ASP 473 HB2 0.01 -0.05 0.02 -0.04 2.71 2.66 1aorA1 ASP 473 HB3 0.04 0.07 -0.02 -0.04 2.70 2.74 1aorA1 LYS 474 H -0.01 0.14 -0.34 -0.55 8.42 7.65 1aorA1 LYS 474 HA -0.04 0.05 0.35 -0.75 4.32 3.92 1aorA1 LYS 474 HB2 -0.03 -0.05 -0.02 -0.04 1.87 1.73 1aorA1 LYS 474 HB3 -0.03 0.16 -0.03 -0.04 1.79 1.84 1aorA1 LYS 474 HG2 -0.07 0.22 0.07 -0.04 1.46 1.65 1aorA1 LYS 474 HG3 -0.07 -0.05 -0.18 -0.04 1.46 1.12 1aorA1 LYS 474 HD2 -0.13 -0.13 0.00 -0.04 1.69 1.39 1aorA1 LYS 474 HD3 -0.09 -0.06 0.07 -0.04 1.68 1.55 1aorA1 LYS 474 HE2 -0.11 -0.06 -0.09 -0.04 2.99 2.69 1aorA1 LYS 474 HE3 -0.06 -0.09 0.03 -0.04 2.99 2.83 1aorA1 ILE 475 H -0.02 0.39 -0.24 -0.55 8.25 7.83 1aorA1 ILE 475 HA -0.01 0.02 0.28 -0.75 4.18 3.72 1aorA1 ILE 475 HB -0.02 0.06 0.05 -0.04 1.89 1.94 1aorA1 ILE 475 HG12 -0.01 -0.03 -0.06 -0.04 1.49 1.36 1aorA1 ILE 475 HG13 -0.02 0.11 -0.09 -0.04 1.21 1.17 1aorA1 ILE 475 HG23 0.04 0.00 -0.12 -0.04 0.93 0.81 1aorA1 ILE 475 HD13 -0.00 -0.00 -0.06 -0.04 0.88 0.77 1aorA1 LYS 476 H -0.02 0.40 -0.38 -0.55 8.42 7.87 1aorA1 LYS 476 HA -0.06 0.06 0.43 -0.75 4.32 4.00 1aorA1 LYS 476 HB2 -0.01 0.08 0.15 -0.04 1.87 2.05 1aorA1 LYS 476 HB3 -0.02 -0.06 0.01 -0.04 1.79 1.69 1aorA1 LYS 476 HG2 -0.05 0.00 0.01 -0.04 1.46 1.38 1aorA1 LYS 476 HG3 -0.04 0.10 0.02 -0.04 1.46 1.51 1aorA1 LYS 476 HD2 -0.01 -0.07 -0.09 -0.04 1.69 1.48 1aorA1 LYS 476 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 1aorA1 LYS 476 HE2 -0.03 0.04 -0.03 -0.04 2.99 2.92 1aorA1 LYS 476 HE3 -0.03 -0.00 -0.08 -0.04 2.99 2.84 1aorA1 MET 477 H -0.01 0.47 -0.20 -0.55 8.47 8.18 1aorA1 MET 477 HA 0.06 -0.00 0.43 -0.75 4.52 4.25 1aorA1 MET 477 HB2 -0.03 0.19 0.21 -0.04 2.15 2.47 1aorA1 MET 477 HB3 -0.04 -0.04 -0.09 -0.04 2.03 1.82 1aorA1 MET 477 HG2 -0.01 0.02 0.01 -0.04 2.63 2.61 1aorA1 MET 477 HG3 -0.10 -0.01 -0.01 -0.04 2.56 2.40 1aorA1 MET 477 HE3 -0.15 0.00 -0.02 -0.04 2.10 1.89 1aorA1 LEU 478 H -0.03 0.42 -0.23 -0.55 8.37 7.98 1aorA1 LEU 478 HA -0.04 -0.02 0.36 -0.75 4.35 3.90 1aorA1 LEU 478 HB2 -0.09 -0.01 0.04 -0.04 1.64 1.54 1aorA1 LEU 478 HB3 -0.01 0.20 0.11 -0.04 1.64 1.90 1aorA1 LEU 478 HG -0.06 0.01 -0.33 -0.04 1.64 1.21 1aorA1 LEU 478 HD13 -0.13 -0.01 -0.02 -0.04 0.93 0.72 1aorA1 LEU 478 HD23 -0.16 0.03 -0.18 -0.04 0.89 0.54 1aorA1 ILE 479 H -0.05 0.47 -0.11 -0.55 8.25 8.01 1aorA1 ILE 479 HA -0.27 0.05 0.37 -0.75 4.18 3.59 1aorA1 ILE 479 HB -0.14 0.06 0.12 -0.04 1.89 1.88 1aorA1 ILE 479 HG12 -0.42 0.00 -0.01 -0.04 1.49 1.01 1aorA1 ILE 479 HG13 -0.11 0.11 0.07 -0.04 1.21 1.24 1aorA1 ILE 479 HG23 -0.26 0.01 -0.10 -0.04 0.93 0.53 1aorA1 ILE 479 HD13 -0.38 0.02 -0.13 -0.04 0.88 0.35 1aorA1 LEU 480 H -0.04 0.55 -0.24 -0.55 8.37 8.09 1aorA1 LEU 480 HA -0.08 -0.01 0.36 -0.75 4.35 3.87 1aorA1 LEU 480 HB2 -0.03 0.03 0.12 -0.04 1.64 1.72 1aorA1 LEU 480 HB3 0.02 0.16 0.21 -0.04 1.64 1.99 1aorA1 LEU 480 HG -0.20 -0.02 -0.26 -0.04 1.64 1.13 1aorA1 LEU 480 HD13 -0.06 -0.03 0.03 -0.04 0.93 0.82 1aorA1 LEU 480 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 1aorA1 PHE 481 H 0.17 0.64 -0.17 -0.55 8.34 8.43 1aorA1 PHE 481 HA -0.06 -0.08 0.37 -0.75 4.62 4.11 1aorA1 PHE 481 HB2 -0.09 0.20 0.14 -0.04 3.15 3.35 1aorA1 PHE 481 HB3 -0.06 -0.11 -0.13 -0.04 3.06 2.71 1aorA1 PHE 481 HD2 -0.04 0.08 -0.02 -0.04 7.28 7.26 1aorA1 PHE 481 HE2 -0.05 -0.03 0.02 -0.04 7.38 7.28 1aorA1 PHE 481 HZ -0.06 0.10 -0.03 -0.04 7.32 7.29 1aorA1 GLN 482 H -0.12 0.60 -0.17 -0.55 8.47 8.23 1aorA1 GLN 482 HA -0.14 0.20 0.56 -0.75 4.36 4.22 1aorA1 GLN 482 HB2 -0.73 0.07 0.19 -0.04 2.15 1.63 1aorA1 GLN 482 HB3 -2.03 -0.03 0.04 -0.04 2.02 -0.04 1aorA1 GLN 482 HG2 -0.49 -0.01 0.01 -0.04 2.40 1.87 1aorA1 GLN 482 HG3 -0.29 0.11 0.02 -0.04 2.39 2.19 1aorA1 GLN 482 HE21 -0.02 0.05 -0.19 -0.04 6.97 6.76 1aorA1 GLN 482 HE22 -0.05 -0.04 -0.10 -0.04 7.69 7.46 1aorA1 ASP 483 H -0.17 0.66 -0.03 -0.55 8.40 8.30 1aorA1 ASP 483 HA 0.09 0.10 0.30 -0.75 4.63 4.37 1aorA1 ASP 483 HB2 -0.06 0.05 0.15 -0.04 2.71 2.81 1aorA1 ASP 483 HB3 0.01 -0.01 0.01 -0.04 2.70 2.67 1aorA1 LEU 484 H -0.08 0.79 0.05 -0.55 8.37 8.58 1aorA1 LEU 484 HA -0.05 -0.03 0.45 -0.75 4.35 3.97 1aorA1 LEU 484 HB2 -0.13 0.01 0.11 -0.04 1.64 1.59 1aorA1 LEU 484 HB3 -0.22 0.11 0.10 -0.04 1.64 1.59 1aorA1 LEU 484 HG -0.20 -0.02 -0.23 -0.04 1.64 1.15 1aorA1 LEU 484 HD13 -0.04 -0.03 0.01 -0.04 0.93 0.82 1aorA1 LEU 484 HD23 -0.23 -0.00 -0.05 -0.04 0.89 0.57 1aorA1 THR 485 H -0.02 0.63 -0.24 -0.55 8.28 8.10 1aorA1 THR 485 HA -0.06 -0.07 0.48 -0.75 4.39 3.99 1aorA1 THR 485 HB 0.11 0.30 0.14 -0.04 4.32 4.83 1aorA1 THR 485 HG23 0.05 -0.04 0.05 -0.04 1.22 1.24 1aorA1 ALA 486 H 0.11 0.40 -0.32 -0.55 8.40 8.03 1aorA1 ALA 486 HA 0.13 -0.01 0.42 -0.75 4.34 4.13 1aorA1 ALA 486 HB3 0.24 0.05 0.18 -0.04 1.41 1.84 1aorA1 LEU 487 H 0.03 0.39 -0.23 -0.55 8.37 8.01 1aorA1 LEU 487 HA 0.07 0.07 0.33 -0.75 4.35 4.06 1aorA1 LEU 487 HB2 0.05 0.04 0.07 -0.04 1.64 1.76 1aorA1 LEU 487 HB3 -0.06 0.16 0.21 -0.04 1.64 1.90 1aorA1 LEU 487 HG -0.11 -0.03 -0.30 -0.04 1.64 1.16 1aorA1 LEU 487 HD13 0.11 0.03 -0.06 -0.04 0.93 0.97 1aorA1 LEU 487 HD23 0.01 -0.03 -0.13 -0.04 0.89 0.70 1aorA1 ILE 488 H -0.15 0.66 0.01 -0.55 8.25 8.22 1aorA1 ILE 488 HA -0.25 -0.03 0.28 -0.75 4.18 3.42 1aorA1 ILE 488 HB -0.17 0.08 0.05 -0.04 1.89 1.81 1aorA1 ILE 488 HG12 -1.07 -0.07 -0.09 -0.04 1.49 0.22 1aorA1 ILE 488 HG13 -0.45 0.16 0.04 -0.04 1.21 0.92 1aorA1 ILE 488 HG23 -0.18 -0.01 -0.39 -0.04 0.93 0.31 1aorA1 ILE 488 HD13 -0.31 -0.02 -0.14 -0.04 0.88 0.37 1aorA1 ASP 489 H -0.03 0.60 -0.35 -0.55 8.40 8.08 1aorA1 ASP 489 HA -0.04 0.02 0.38 -0.75 4.63 4.24 1aorA1 ASP 489 HB2 0.03 0.20 0.17 -0.04 2.71 3.07 1aorA1 ASP 489 HB3 0.01 -0.09 -0.07 -0.04 2.70 2.51 1aorA1 SER 490 H 0.03 0.55 -0.17 -0.55 8.46 8.32 1aorA1 SER 490 HA 0.05 -0.14 0.41 -0.75 4.49 4.06 1aorA1 SER 490 HB2 0.08 0.12 0.21 -0.04 3.95 4.32 1aorA1 SER 490 HB3 0.12 -0.05 0.12 -0.04 3.93 4.08 1aorA1 ALA 491 H -0.02 0.51 -0.23 -0.55 8.40 8.12 1aorA1 ALA 491 HA -0.00 0.05 0.35 -0.75 4.34 3.98 1aorA1 ALA 491 HB3 -0.06 -0.00 -0.03 -0.04 1.41 1.28 1aorA1 GLY 492 H -0.01 0.40 -0.34 -0.55 8.43 7.94 1aorA1 GLY 492 HA2 0.03 0.14 0.18 -0.51 4.01 3.84 1aorA1 GLY 492 HA3 0.03 0.03 0.66 -0.51 4.01 4.22 1aorA1 LEU 493 H -0.02 0.25 -0.04 -0.55 8.37 8.01 1aorA1 LEU 493 HA 0.02 0.27 0.58 -0.75 4.35 4.47 1aorA1 LEU 493 HB2 -0.04 0.00 -0.07 -0.04 1.64 1.49 1aorA1 LEU 493 HB3 0.02 -0.00 -0.11 -0.04 1.64 1.51 1aorA1 LEU 493 HG 0.10 0.13 -0.11 -0.04 1.64 1.73 1aorA1 LEU 493 HD13 0.06 0.00 -0.48 -0.04 0.93 0.47 1aorA1 LEU 493 HD23 0.13 -0.03 -0.15 -0.04 0.89 0.80 1aorA1 CYS 494 H 0.00 0.21 0.14 -0.55 8.50 8.30 1aorA1 CYS 494 HA -0.12 0.12 0.52 -0.75 4.58 4.35 1aorA1 CYS 494 HB2 -0.06 0.12 0.07 -0.04 2.97 3.06 1aorA1 CYS 494 HB3 -0.01 0.03 0.11 -0.04 2.97 3.06 1aorA1 LEU 495 H -0.24 0.18 0.14 -0.55 8.37 7.91 1aorA1 LEU 495 HA -0.07 0.16 0.35 -0.75 4.35 4.03 1aorA1 LEU 495 HB2 -0.13 0.08 0.13 -0.04 1.64 1.68 1aorA1 LEU 495 HB3 -0.20 -0.05 0.07 -0.04 1.64 1.42 1aorA1 LEU 495 HG 0.01 -0.04 0.05 -0.04 1.64 1.62 1aorA1 LEU 495 HD13 -0.04 0.02 0.03 -0.04 0.93 0.91 1aorA1 LEU 495 HD23 -0.01 0.01 0.07 -0.04 0.89 0.91 1aorA1 PHE 496 H -0.18 0.04 -0.32 -0.55 8.34 7.33 1aorA1 PHE 496 HA 0.10 0.12 0.35 -0.75 4.62 4.44 1aorA1 PHE 496 HB2 0.09 0.00 -0.01 -0.04 3.15 3.19 1aorA1 PHE 496 HB3 0.20 0.07 0.06 -0.04 3.06 3.35 1aorA1 PHE 496 HD2 0.09 0.04 -0.12 -0.04 7.28 7.25 1aorA1 PHE 496 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.34 1aorA1 PHE 496 HZ 0.06 -0.05 0.03 -0.04 7.32 7.31 1aorA1 THR 497 H 0.13 0.37 -0.47 -0.55 8.28 7.77 1aorA1 THR 497 HA 0.14 0.12 0.38 -0.75 4.39 4.28 1aorA1 THR 497 HB 0.13 -0.02 -0.02 -0.04 4.32 4.37 1aorA1 THR 497 HG23 0.10 0.01 -0.05 -0.04 1.22 1.24 1aorA1 THR 498 H 0.05 0.42 -0.40 -0.55 8.28 7.80 1aorA1 THR 498 HA 0.07 0.18 0.39 -0.75 4.39 4.27 1aorA1 THR 498 HB -0.11 -0.02 0.09 -0.04 4.32 4.24 1aorA1 THR 498 HG23 0.00 -0.01 0.00 -0.04 1.22 1.17 1aorA1 PHE 499 H 0.04 0.39 -0.67 -0.55 8.34 7.55 1aorA1 PHE 499 HA -0.29 0.13 0.69 -0.75 4.62 4.39 1aorA1 PHE 499 HB2 -0.09 0.14 0.22 -0.04 3.15 3.38 1aorA1 PHE 499 HB3 -0.25 -0.16 0.19 -0.04 3.06 2.80 1aorA1 PHE 499 HD2 -1.02 0.10 0.03 -0.04 7.28 6.35 1aorA1 PHE 499 HE2 -0.29 -0.03 -0.06 -0.04 7.38 6.97 1aorA1 PHE 499 HZ 0.00 -0.04 -0.06 -0.04 7.32 7.18 1aorA1 GLY 500 H 0.19 0.38 -0.36 -0.55 8.43 8.10 1aorA1 GLY 500 HA2 0.16 0.01 0.27 -0.51 4.01 3.94 1aorA1 GLY 500 HA3 0.11 0.19 0.63 -0.51 4.01 4.43 1aorA1 LEU 501 H 0.04 0.51 0.03 -0.55 8.37 8.40 1aorA1 LEU 501 HA -0.09 0.15 0.92 -0.75 4.35 4.58 1aorA1 LEU 501 HB2 -0.17 0.04 -0.12 -0.04 1.64 1.35 1aorA1 LEU 501 HB3 -0.48 -0.12 0.01 -0.04 1.64 1.01 1aorA1 LEU 501 HG -0.04 0.07 -0.08 -0.04 1.64 1.56 1aorA1 LEU 501 HD13 -0.15 -0.03 -0.09 -0.04 0.93 0.63 1aorA1 LEU 501 HD23 -0.10 0.03 -0.05 -0.04 0.89 0.73 1aorA1 GLY 502 H -0.19 0.09 0.19 -0.55 8.43 7.97 1aorA1 GLY 502 HA2 0.03 0.29 0.87 -0.51 4.01 4.69 1aorA1 GLY 502 HA3 -0.02 0.05 0.29 -0.51 4.01 3.83 1aorA1 ALA 503 H 0.05 0.25 0.14 -0.55 8.40 8.29 1aorA1 ALA 503 HA 0.29 0.10 0.31 -0.75 4.34 4.28 1aorA1 ALA 503 HB3 0.06 0.04 0.10 -0.04 1.41 1.57 1aorA1 ASP 504 H 0.01 0.13 -0.17 -0.55 8.40 7.82 1aorA1 ASP 504 HA 0.06 0.05 0.46 -0.75 4.63 4.45 1aorA1 ASP 504 HB2 -0.01 0.02 0.07 -0.04 2.71 2.75 1aorA1 ASP 504 HB3 0.01 0.07 0.02 -0.04 2.70 2.77 1aorA1 ASP 505 H -0.13 0.24 -0.12 -0.55 8.40 7.84 1aorA1 ASP 505 HA -0.10 0.08 0.43 -0.75 4.63 4.29 1aorA1 ASP 505 HB2 -0.45 0.09 0.14 -0.04 2.71 2.45 1aorA1 ASP 505 HB3 -0.25 0.06 0.06 -0.04 2.70 2.53 1aorA1 TYR 506 H -0.17 0.30 -0.30 -0.55 8.29 7.57 1aorA1 TYR 506 HA -0.07 0.10 0.48 -0.75 4.56 4.31 1aorA1 TYR 506 HB2 -0.07 0.11 0.04 -0.04 3.06 3.10 1aorA1 TYR 506 HB3 -0.12 0.01 -0.06 -0.04 2.98 2.78 1aorA1 TYR 506 HD2 -0.05 -0.03 -0.20 -0.04 7.15 6.83 1aorA1 TYR 506 HE2 -0.04 0.01 -0.26 -0.04 6.85 6.52 1aorA1 ARG 507 H 0.05 0.32 -0.19 -0.55 8.46 8.09 1aorA1 ARG 507 HA -0.15 0.04 0.32 -0.75 4.34 3.80 1aorA1 ARG 507 HB2 0.24 -0.04 0.06 -0.04 1.90 2.12 1aorA1 ARG 507 HB3 0.12 0.20 0.19 -0.04 1.80 2.27 1aorA1 ARG 507 HG2 0.31 0.04 -0.22 -0.04 1.67 1.75 1aorA1 ARG 507 HG3 0.54 -0.01 -0.36 -0.04 1.67 1.80 1aorA1 ARG 507 HD2 0.17 0.14 0.01 -0.04 3.22 3.50 1aorA1 ARG 507 HD3 0.17 -0.25 -0.02 -0.04 3.22 3.08 1aorA1 ASP 508 H 0.02 0.43 -0.16 -0.55 8.40 8.14 1aorA1 ASP 508 HA 0.06 0.05 0.38 -0.75 4.63 4.35 1aorA1 ASP 508 HB2 -0.03 0.11 0.14 -0.04 2.71 2.89 1aorA1 ASP 508 HB3 0.00 -0.02 -0.01 -0.04 2.70 2.64 1aorA1 LEU 509 H -0.01 0.50 -0.17 -0.55 8.37 8.14 1aorA1 LEU 509 HA 0.09 0.00 0.40 -0.75 4.35 4.09 1aorA1 LEU 509 HB2 0.04 0.05 0.15 -0.04 1.64 1.84 1aorA1 LEU 509 HB3 0.10 -0.02 -0.03 -0.04 1.64 1.65 1aorA1 LEU 509 HG -0.05 0.07 0.07 -0.04 1.64 1.69 1aorA1 LEU 509 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1aorA1 LEU 509 HD23 -0.10 -0.02 -0.02 -0.04 0.89 0.71 1aorA1 LEU 510 H -0.06 0.64 -0.22 -0.55 8.37 8.18 1aorA1 LEU 510 HA -0.15 0.05 0.47 -0.75 4.35 3.97 1aorA1 LEU 510 HB2 -0.48 0.06 0.09 -0.04 1.64 1.27 1aorA1 LEU 510 HB3 -0.31 -0.04 -0.03 -0.04 1.64 1.22 1aorA1 LEU 510 HG -0.14 0.05 -0.00 -0.04 1.64 1.50 1aorA1 LEU 510 HD13 -0.43 -0.03 -0.13 -0.04 0.93 0.30 1aorA1 LEU 510 HD23 -0.15 -0.00 -0.05 -0.04 0.89 0.65 1aorA1 ASN 511 H 0.05 0.68 -0.10 -0.55 8.53 8.62 1aorA1 ASN 511 HA 0.04 -0.10 0.53 -0.75 4.76 4.48 1aorA1 ASN 511 HB2 0.11 0.06 0.17 -0.04 2.88 3.18 1aorA1 ASN 511 HB3 0.11 0.09 0.06 -0.04 2.79 3.01 1aorA1 ASN 511 HD21 0.33 0.40 -0.09 -0.04 7.03 7.63 1aorA1 ASN 511 HD22 0.20 -0.08 -0.09 -0.04 7.74 7.73 1aorA1 ALA 512 H 0.04 0.54 -0.09 -0.55 8.40 8.35 1aorA1 ALA 512 HA -0.01 0.04 0.39 -0.75 4.34 4.00 1aorA1 ALA 512 HB3 0.17 -0.00 0.05 -0.04 1.41 1.58 1aorA1 ALA 513 H -0.13 0.37 -0.24 -0.55 8.40 7.86 1aorA1 ALA 513 HA -0.61 -0.04 0.71 -0.75 4.34 3.64 1aorA1 ALA 513 HB3 -0.64 0.03 0.06 -0.04 1.41 0.82 1aorA1 LEU 514 H -0.37 0.48 -0.02 -0.55 8.37 7.91 1aorA1 LEU 514 HA -0.31 0.15 0.60 -0.75 4.35 4.03 1aorA1 LEU 514 HB2 -1.25 -0.04 0.07 -0.04 1.64 0.39 1aorA1 LEU 514 HB3 -1.67 -0.02 0.05 -0.04 1.64 -0.05 1aorA1 LEU 514 HG -0.52 0.02 0.09 -0.04 1.64 1.18 1aorA1 LEU 514 HD13 -1.19 -0.03 -0.01 -0.04 0.93 -0.34 1aorA1 LEU 514 HD23 -0.41 -0.01 -0.10 -0.04 0.89 0.33 1aorA1 GLY 515 H -0.23 0.41 -0.03 -0.55 8.43 8.04 1aorA1 GLY 515 HA2 -0.05 0.02 0.28 -0.51 4.01 3.75 1aorA1 GLY 515 HA3 0.01 0.11 0.54 -0.51 4.01 4.16 1aorA1 TRP 516 H -0.00 0.10 0.14 -0.55 7.97 7.66 1aorA1 TRP 516 HA -0.06 0.24 0.85 -0.75 4.62 4.89 1aorA1 TRP 516 HB2 -0.20 -0.01 0.00 -0.04 3.23 2.97 1aorA1 TRP 516 HB3 -0.51 -0.15 0.11 -0.04 3.23 2.64 1aorA1 TRP 516 HD1 -0.06 0.17 -0.72 -0.04 7.22 6.57 1aorA1 TRP 516 HE1 -0.03 0.06 -0.06 -0.04 10.20 10.13 1aorA1 TRP 516 HE3 -0.95 -0.10 -0.06 -0.04 7.59 6.44 1aorA1 TRP 516 HZ2 -0.01 -0.00 -0.06 -0.04 7.44 7.33 1aorA1 TRP 516 HZ3 0.03 0.00 -0.04 -0.04 7.13 7.08 1aorA1 TRP 516 HH2 0.05 0.16 -0.26 -0.04 7.19 7.10 1aorA1 ASP 517 H 0.24 0.15 0.08 -0.55 8.40 8.33 1aorA1 ASP 517 HA 0.17 0.22 0.82 -0.75 4.63 5.08 1aorA1 ASP 517 HB2 0.12 0.04 -0.07 -0.04 2.71 2.75 1aorA1 ASP 517 HB3 0.12 -0.02 0.07 -0.04 2.70 2.83 1aorA1 PHE 518 H 0.35 0.05 -0.11 -0.55 8.34 8.07 1aorA1 PHE 518 HA -0.10 0.05 0.44 -0.75 4.62 4.26 1aorA1 PHE 518 HB2 -0.40 0.00 -0.01 -0.04 3.15 2.70 1aorA1 PHE 518 HB3 -0.78 0.04 -0.03 -0.04 3.06 2.25 1aorA1 PHE 518 HD2 -0.51 -0.09 -0.09 -0.04 7.28 6.55 1aorA1 PHE 518 HE2 -0.25 0.10 -0.00 -0.04 7.38 7.18 1aorA1 PHE 518 HZ -0.54 0.09 0.05 -0.04 7.32 6.89 1aorA1 THR 519 H -0.09 0.06 0.20 -0.55 8.28 7.91 1aorA1 THR 519 HA 0.10 0.26 0.69 -0.75 4.39 4.69 1aorA1 THR 519 HB 0.02 -0.08 0.17 -0.04 4.32 4.39 1aorA1 THR 519 HG23 0.00 0.07 0.03 -0.04 1.22 1.28 1aorA1 THR 520 H 0.10 0.23 0.16 -0.55 8.28 8.21 1aorA1 THR 520 HA 0.28 0.13 0.38 -0.75 4.39 4.42 1aorA1 THR 520 HB 0.07 0.02 0.09 -0.04 4.32 4.46 1aorA1 THR 520 HG23 0.09 0.02 -0.14 -0.04 1.22 1.16 1aorA1 GLU 521 H 0.03 0.09 -0.15 -0.55 8.60 8.03 1aorA1 GLU 521 HA 0.02 0.09 0.33 -0.75 4.29 3.98 1aorA1 GLU 521 HB2 -0.03 -0.03 0.03 -0.04 2.09 2.02 1aorA1 GLU 521 HB3 -0.03 0.11 -0.02 -0.04 1.99 2.01 1aorA1 GLU 521 HG2 -0.01 0.09 0.01 -0.04 2.34 2.38 1aorA1 GLU 521 HG3 -0.00 0.05 0.01 -0.04 2.34 2.35 1aorA1 ASP 522 H -0.08 0.04 -0.38 -0.55 8.40 7.43 1aorA1 ASP 522 HA -0.23 0.15 0.43 -0.75 4.63 4.22 1aorA1 ASP 522 HB2 -0.40 0.06 0.18 -0.04 2.71 2.51 1aorA1 ASP 522 HB3 -1.01 0.13 0.02 -0.04 2.70 1.80 1aorA1 TYR 523 H 0.07 0.36 -0.16 -0.55 8.29 8.01 1aorA1 TYR 523 HA 0.21 0.12 0.46 -0.75 4.56 4.59 1aorA1 TYR 523 HB2 0.14 0.07 0.16 -0.04 3.06 3.38 1aorA1 TYR 523 HB3 0.14 -0.03 -0.03 -0.04 2.98 3.02 1aorA1 TYR 523 HD2 0.26 -0.01 -0.12 -0.04 7.15 7.25 1aorA1 TYR 523 HE2 0.29 0.08 -0.10 -0.04 6.85 7.08 1aorA1 LEU 524 H 0.15 0.60 -0.02 -0.55 8.37 8.55 1aorA1 LEU 524 HA 0.08 -0.00 0.29 -0.75 4.35 3.97 1aorA1 LEU 524 HB2 0.04 0.05 0.10 -0.04 1.64 1.78 1aorA1 LEU 524 HB3 0.02 0.01 0.01 -0.04 1.64 1.64 1aorA1 LEU 524 HG 0.09 0.06 0.04 -0.04 1.64 1.79 1aorA1 LEU 524 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 1aorA1 LEU 524 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1aorA1 LYS 525 H 0.02 0.35 -0.55 -0.55 8.42 7.68 1aorA1 LYS 525 HA 0.01 0.02 0.53 -0.75 4.32 4.12 1aorA1 LYS 525 HB2 -0.04 -0.00 0.11 -0.04 1.87 1.89 1aorA1 LYS 525 HB3 -0.08 0.16 0.13 -0.04 1.79 1.97 1aorA1 LYS 525 HG2 -0.08 0.08 -0.06 -0.04 1.46 1.37 1aorA1 LYS 525 HG3 -0.03 -0.08 0.11 -0.04 1.46 1.43 1aorA1 LYS 525 HD2 -0.09 -0.04 0.01 -0.04 1.69 1.54 1aorA1 LYS 525 HD3 -0.06 0.10 0.01 -0.04 1.68 1.69 1aorA1 LYS 525 HE2 -0.04 -0.04 0.00 -0.04 2.99 2.88 1aorA1 LYS 525 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.86 1aorA1 ILE 526 H 0.07 0.38 -0.18 -0.55 8.25 7.96 1aorA1 ILE 526 HA -0.03 0.18 0.53 -0.75 4.18 4.10 1aorA1 ILE 526 HB 0.21 0.11 0.16 -0.04 1.89 2.33 1aorA1 ILE 526 HG12 0.04 0.19 -0.05 -0.04 1.49 1.63 1aorA1 ILE 526 HG13 0.07 0.09 0.09 -0.04 1.21 1.42 1aorA1 ILE 526 HG23 0.17 0.01 -0.25 -0.04 0.93 0.81 1aorA1 ILE 526 HD13 0.47 -0.04 -0.11 -0.04 0.88 1.16 1aorA1 GLY 527 H 0.11 0.31 -0.21 -0.55 8.43 8.09 1aorA1 GLY 527 HA2 0.15 -0.03 0.31 -0.51 4.01 3.94 1aorA1 GLY 527 HA3 0.10 0.17 0.34 -0.51 4.01 4.11 1aorA1 GLU 528 H 0.08 0.37 -0.18 -0.55 8.60 8.32 1aorA1 GLU 528 HA 0.18 -0.01 0.43 -0.75 4.29 4.13 1aorA1 GLU 528 HB2 0.03 -0.02 0.13 -0.04 2.09 2.19 1aorA1 GLU 528 HB3 0.05 0.14 0.16 -0.04 1.99 2.29 1aorA1 GLU 528 HG2 0.14 0.00 -0.18 -0.04 2.34 2.26 1aorA1 GLU 528 HG3 0.07 -0.04 0.05 -0.04 2.34 2.39 1aorA1 ARG 529 H 0.06 0.59 -0.18 -0.55 8.46 8.38 1aorA1 ARG 529 HA 0.09 -0.02 0.42 -0.75 4.34 4.07 1aorA1 ARG 529 HB2 -0.12 0.07 0.20 -0.04 1.90 2.00 1aorA1 ARG 529 HB3 -0.13 0.16 0.27 -0.04 1.80 2.06 1aorA1 ARG 529 HG2 -0.57 -0.07 -0.24 -0.04 1.67 0.74 1aorA1 ARG 529 HG3 -0.22 -0.09 -0.03 -0.04 1.67 1.30 1aorA1 ARG 529 HD2 -0.96 0.26 0.06 -0.04 3.22 2.53 1aorA1 ARG 529 HD3 -1.37 -0.10 -0.08 -0.04 3.22 1.63 1aorA1 ILE 530 H 0.18 0.60 -0.13 -0.55 8.25 8.35 1aorA1 ILE 530 HA 0.43 0.01 0.37 -0.75 4.18 4.24 1aorA1 ILE 530 HB 0.24 0.11 0.15 -0.04 1.89 2.35 1aorA1 ILE 530 HG12 0.48 -0.07 0.09 -0.04 1.49 1.95 1aorA1 ILE 530 HG13 0.26 0.23 0.12 -0.04 1.21 1.78 1aorA1 ILE 530 HG23 0.16 -0.03 -0.11 -0.04 0.93 0.91 1aorA1 ILE 530 HD13 0.21 -0.03 -0.07 -0.04 0.88 0.95 1aorA1 TRP 531 H 0.39 0.51 -0.17 -0.55 7.97 8.16 1aorA1 TRP 531 HA 0.15 -0.03 0.37 -0.75 4.62 4.36 1aorA1 TRP 531 HB2 0.12 0.04 0.07 -0.04 3.23 3.43 1aorA1 TRP 531 HB3 0.17 0.10 0.13 -0.04 3.23 3.59 1aorA1 TRP 531 HD1 0.50 0.04 -0.21 -0.04 7.22 7.50 1aorA1 TRP 531 HE1 0.55 0.07 -0.05 -0.04 10.20 10.73 1aorA1 TRP 531 HE3 0.10 0.07 -0.02 -0.04 7.59 7.70 1aorA1 TRP 531 HZ2 0.18 0.27 -0.09 -0.04 7.44 7.75 1aorA1 TRP 531 HZ3 0.08 0.05 0.06 -0.04 7.13 7.28 1aorA1 TRP 531 HH2 0.08 -0.08 0.02 -0.04 7.19 7.17 1aorA1 ASN 532 H 0.38 0.64 -0.08 -0.55 8.53 8.93 1aorA1 ASN 532 HA 0.36 0.01 0.43 -0.75 4.76 4.81 1aorA1 ASN 532 HB2 0.26 0.14 0.13 -0.04 2.88 3.37 1aorA1 ASN 532 HB3 0.22 -0.07 -0.07 -0.04 2.79 2.82 1aorA1 ASN 532 HD21 0.40 0.00 -0.00 -0.04 7.03 7.39 1aorA1 ASN 532 HD22 0.39 0.41 0.11 -0.04 7.74 8.61 1aorA1 ALA 533 H 0.22 0.60 -0.18 -0.55 8.40 8.49 1aorA1 ALA 533 HA 0.13 0.00 0.39 -0.75 4.34 4.11 1aorA1 ALA 533 HB3 0.28 0.04 0.06 -0.04 1.41 1.75 1aorA1 GLU 534 H -0.02 0.59 -0.10 -0.55 8.60 8.53 1aorA1 GLU 534 HA -0.11 0.01 0.43 -0.75 4.29 3.87 1aorA1 GLU 534 HB2 -0.38 0.14 0.19 -0.04 2.09 2.00 1aorA1 GLU 534 HB3 -0.30 -0.05 0.03 -0.04 1.99 1.63 1aorA1 GLU 534 HG2 -0.19 -0.05 -0.00 -0.04 2.34 2.05 1aorA1 GLU 534 HG3 -0.09 0.10 0.07 -0.04 2.34 2.38 1aorA1 ARG 535 H -0.17 0.53 -0.13 -0.55 8.46 8.14 1aorA1 ARG 535 HA -0.19 0.01 0.38 -0.75 4.34 3.78 1aorA1 ARG 535 HB2 -0.07 0.14 0.19 -0.04 1.90 2.12 1aorA1 ARG 535 HB3 -0.33 0.04 0.09 -0.04 1.80 1.55 1aorA1 ARG 535 HG2 0.00 0.01 0.03 -0.04 1.67 1.67 1aorA1 ARG 535 HG3 -1.11 -0.03 -0.03 -0.04 1.67 0.46 1aorA1 ARG 535 HD2 -0.45 -0.04 -0.11 -0.04 3.22 2.59 1aorA1 ARG 535 HD3 -0.24 -0.04 0.07 -0.04 3.22 2.97 1aorA1 LEU 536 H -0.08 0.73 -0.10 -0.55 8.37 8.37 1aorA1 LEU 536 HA -0.16 -0.07 0.42 -0.75 4.35 3.79 1aorA1 LEU 536 HB2 -0.04 -0.03 0.10 -0.04 1.64 1.63 1aorA1 LEU 536 HB3 0.00 0.16 0.18 -0.04 1.64 1.95 1aorA1 LEU 536 HG -0.04 0.06 -0.17 -0.04 1.64 1.45 1aorA1 LEU 536 HD13 -0.15 -0.02 0.04 -0.04 0.93 0.75 1aorA1 LEU 536 HD23 0.12 -0.00 -0.15 -0.04 0.89 0.81 1aorA1 PHE 537 H 0.07 0.59 -0.12 -0.55 8.34 8.33 1aorA1 PHE 537 HA -0.10 0.04 0.47 -0.75 4.62 4.27 1aorA1 PHE 537 HB2 -0.14 0.01 0.13 -0.04 3.15 3.11 1aorA1 PHE 537 HB3 -0.11 0.12 0.22 -0.04 3.06 3.24 1aorA1 PHE 537 HD2 -0.08 -0.00 -0.16 -0.04 7.28 6.99 1aorA1 PHE 537 HE2 -0.05 0.03 -0.18 -0.04 7.38 7.14 1aorA1 PHE 537 HZ -0.06 0.02 -0.12 -0.04 7.32 7.12 1aorA1 ASN 538 H 0.07 0.53 -0.08 -0.55 8.53 8.51 1aorA1 ASN 538 HA 0.22 0.05 0.49 -0.75 4.76 4.76 1aorA1 ASN 538 HB2 -0.14 0.16 0.23 -0.04 2.88 3.09 1aorA1 ASN 538 HB3 -0.31 -0.07 0.04 -0.04 2.79 2.41 1aorA1 ASN 538 HD21 -0.12 0.31 0.18 -0.04 7.03 7.35 1aorA1 ASN 538 HD22 -0.25 -0.05 0.06 -0.04 7.74 7.46 1aorA1 LEU 539 H -0.12 0.57 -0.03 -0.55 8.37 8.24 1aorA1 LEU 539 HA -0.10 0.05 0.50 -0.75 4.35 4.05 1aorA1 LEU 539 HB2 -0.17 0.13 0.24 -0.04 1.64 1.80 1aorA1 LEU 539 HB3 -0.16 -0.06 0.09 -0.04 1.64 1.47 1aorA1 LEU 539 HG -0.22 0.18 0.08 -0.04 1.64 1.64 1aorA1 LEU 539 HD13 -0.31 -0.02 0.04 -0.04 0.93 0.59 1aorA1 LEU 539 HD23 -0.17 0.01 0.02 -0.04 0.89 0.71 1aorA1 LYS 540 H -0.16 0.56 -0.09 -0.55 8.42 8.18 1aorA1 LYS 540 HA -0.14 -0.02 0.42 -0.75 4.32 3.83 1aorA1 LYS 540 HB2 -0.30 0.15 0.21 -0.04 1.87 1.89 1aorA1 LYS 540 HB3 -0.21 -0.08 0.07 -0.04 1.79 1.52 1aorA1 LYS 540 HG2 -0.13 -0.06 0.08 -0.04 1.46 1.31 1aorA1 LYS 540 HG3 -0.15 0.01 0.11 -0.04 1.46 1.39 1aorA1 LYS 540 HD2 -0.09 -0.04 -0.05 -0.04 1.69 1.46 1aorA1 LYS 540 HD3 -0.16 -0.01 0.07 -0.04 1.68 1.54 1aorA1 LYS 540 HE2 0.02 0.07 0.11 -0.04 2.99 3.16 1aorA1 LYS 540 HE3 -0.04 -0.09 0.07 -0.04 2.99 2.88 1aorA1 ALA 541 H -0.20 0.35 -0.25 -0.55 8.40 7.75 1aorA1 ALA 541 HA -0.19 0.06 0.45 -0.75 4.34 3.91 1aorA1 ALA 541 HB3 -0.13 -0.00 0.20 -0.04 1.41 1.43 1aorA1 GLY 542 H -0.03 0.25 -0.47 -0.55 8.43 7.63 1aorA1 GLY 542 HA2 -0.01 -0.03 0.21 -0.51 4.01 3.68 1aorA1 GLY 542 HA3 0.00 0.13 0.85 -0.51 4.01 4.49 1aorA1 LEU 543 H 0.12 0.63 0.15 -0.55 8.37 8.73 1aorA1 LEU 543 HA 0.20 -0.01 0.33 -0.75 4.35 4.12 1aorA1 LEU 543 HB2 -0.27 0.04 -0.13 -0.04 1.64 1.24 1aorA1 LEU 543 HB3 -0.12 -0.06 -0.21 -0.04 1.64 1.21 1aorA1 LEU 543 HG -0.13 -0.08 -0.38 -0.04 1.64 1.01 1aorA1 LEU 543 HD13 -0.55 0.00 -0.10 -0.04 0.93 0.24 1aorA1 LEU 543 HD23 -0.22 0.00 -0.07 -0.04 0.89 0.56 1aorA1 ASP 544 H 0.05 0.16 0.10 -0.55 8.40 8.16 1aorA1 ASP 544 HA -0.00 0.20 0.77 -0.75 4.63 4.83 1aorA1 ASP 544 HB2 0.03 0.20 0.03 -0.04 2.71 2.93 1aorA1 ASP 544 HB3 0.04 -0.08 0.21 -0.04 2.70 2.83 1aorA1 PRO 545 HA 0.06 0.07 0.34 -0.51 4.44 4.40 1aorA1 PRO 545 HB2 0.03 -0.04 0.09 -0.04 2.28 2.32 1aorA1 PRO 545 HB3 0.06 0.01 -0.02 -0.04 2.02 2.02 1aorA1 PRO 545 HG2 -0.12 0.16 0.05 -0.04 2.03 2.08 1aorA1 PRO 545 HG3 -0.09 0.08 0.02 -0.04 2.03 1.99 1aorA1 PRO 545 HD2 -0.03 0.05 0.16 -0.04 3.68 3.82 1aorA1 PRO 545 HD3 -0.06 0.37 -0.08 -0.04 3.65 3.84 1aorA1 ALA 546 H 0.06 0.15 -0.09 -0.55 8.40 7.97 1aorA1 ALA 546 HA 0.10 0.07 0.28 -0.75 4.34 4.04 1aorA1 ALA 546 HB3 0.06 -0.01 0.04 -0.04 1.41 1.46 1aorA1 ARG 547 H 0.05 0.10 -0.41 -0.55 8.46 7.65 1aorA1 ARG 547 HA 0.05 0.10 0.62 -0.75 4.34 4.35 1aorA1 ARG 547 HB2 0.04 -0.07 0.02 -0.04 1.90 1.84 1aorA1 ARG 547 HB3 0.04 0.07 0.11 -0.04 1.80 1.98 1aorA1 ARG 547 HG2 0.04 0.04 -0.22 -0.04 1.67 1.48 1aorA1 ARG 547 HG3 0.04 -0.04 0.02 -0.04 1.67 1.64 1aorA1 ARG 547 HD2 0.03 0.05 -0.01 -0.04 3.22 3.25 1aorA1 ARG 547 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.17 1aorA1 ASP 548 H 0.04 0.64 0.10 -0.55 8.40 8.64 1aorA1 ASP 548 HA 0.04 0.07 0.68 -0.75 4.63 4.67 1aorA1 ASP 548 HB2 -0.03 0.01 -0.07 -0.04 2.71 2.57 1aorA1 ASP 548 HB3 -0.02 -0.01 0.03 -0.04 2.70 2.65 1aorA1 ASP 549 H 0.07 0.65 -0.02 -0.55 8.40 8.55 1aorA1 ASP 549 HA 0.04 0.41 0.89 -0.75 4.63 5.22 1aorA1 ASP 549 HB2 0.17 0.03 0.14 -0.04 2.71 3.01 1aorA1 ASP 549 HB3 0.10 -0.10 0.01 -0.04 2.70 2.67 1aorA1 THR 550 H 0.04 0.43 -0.05 -0.55 8.28 8.15 1aorA1 THR 550 HA 0.03 0.05 0.52 -0.75 4.39 4.24 1aorA1 THR 550 HB 0.05 -0.13 0.15 -0.04 4.32 4.35 1aorA1 THR 550 HG23 0.05 0.02 -0.08 -0.04 1.22 1.16 1aorA1 LEU 551 H 0.07 0.24 0.17 -0.55 8.37 8.30 1aorA1 LEU 551 HA 0.08 0.18 0.73 -0.75 4.35 4.58 1aorA1 LEU 551 HB2 0.08 -0.09 -0.02 -0.04 1.64 1.57 1aorA1 LEU 551 HB3 0.22 0.08 -0.01 -0.04 1.64 1.88 1aorA1 LEU 551 HG -0.06 -0.01 0.02 -0.04 1.64 1.54 1aorA1 LEU 551 HD13 0.05 0.02 -0.09 -0.04 0.93 0.86 1aorA1 LEU 551 HD23 0.02 -0.04 -0.10 -0.04 0.89 0.73 1aorA1 PRO 552 HA 0.08 0.13 0.62 -0.51 4.44 4.76 1aorA1 PRO 552 HB2 -0.06 -0.11 0.07 -0.04 2.28 2.13 1aorA1 PRO 552 HB3 0.02 0.17 0.15 -0.04 2.02 2.32 1aorA1 PRO 552 HG2 0.16 -0.09 0.14 -0.04 2.03 2.19 1aorA1 PRO 552 HG3 0.10 0.26 0.23 -0.04 2.03 2.58 1aorA1 PRO 552 HD2 0.43 0.01 0.18 -0.04 3.68 4.26 1aorA1 PRO 552 HD3 0.11 0.23 0.13 -0.04 3.65 4.07 1aorA1 LYS 553 H 0.03 0.21 0.21 -0.55 8.42 8.31 1aorA1 LYS 553 HA 0.04 0.07 0.37 -0.75 4.32 4.04 1aorA1 LYS 553 HB2 0.00 0.02 0.13 -0.04 1.87 1.99 1aorA1 LYS 553 HB3 0.01 0.02 0.01 -0.04 1.79 1.79 1aorA1 LYS 553 HG2 0.03 0.02 0.07 -0.04 1.46 1.54 1aorA1 LYS 553 HG3 0.04 0.01 0.14 -0.04 1.46 1.61 1aorA1 LYS 553 HD2 0.03 0.03 0.03 -0.04 1.69 1.74 1aorA1 LYS 553 HD3 0.03 -0.00 0.05 -0.04 1.68 1.72 1aorA1 LYS 553 HE2 0.02 0.01 0.00 -0.04 2.99 2.99 1aorA1 LYS 553 HE3 0.02 0.00 -0.01 -0.04 2.99 2.95 1aorA1 ARG 554 H -0.13 0.15 -0.24 -0.55 8.46 7.69 1aorA1 ARG 554 HA -0.12 0.05 0.35 -0.75 4.34 3.87 1aorA1 ARG 554 HB2 -0.21 0.06 0.08 -0.04 1.90 1.78 1aorA1 ARG 554 HB3 -0.62 -0.06 0.02 -0.04 1.80 1.11 1aorA1 ARG 554 HG2 -0.68 -0.02 -0.24 -0.04 1.67 0.69 1aorA1 ARG 554 HG3 -0.19 0.01 0.02 -0.04 1.67 1.46 1aorA1 ARG 554 HD2 -0.29 -0.05 -0.05 -0.04 3.22 2.78 1aorA1 ARG 554 HD3 -0.09 0.27 -0.08 -0.04 3.22 3.28 1aorA1 PHE 555 H -0.23 0.34 -0.31 -0.55 8.34 7.59 1aorA1 PHE 555 HA 0.05 0.19 0.42 -0.75 4.62 4.53 1aorA1 PHE 555 HB2 0.02 0.08 0.02 -0.04 3.15 3.23 1aorA1 PHE 555 HB3 0.05 -0.12 0.02 -0.04 3.06 2.98 1aorA1 PHE 555 HD2 0.02 0.03 0.02 -0.04 7.28 7.30 1aorA1 PHE 555 HE2 -0.06 -0.01 -0.02 -0.04 7.38 7.26 1aorA1 PHE 555 HZ -1.16 -0.00 -0.05 -0.04 7.32 6.07 1aorA1 LEU 556 H 0.10 0.28 -0.15 -0.55 8.37 8.05 1aorA1 LEU 556 HA 0.10 0.05 0.72 -0.75 4.35 4.47 1aorA1 LEU 556 HB2 0.06 0.05 0.10 -0.04 1.64 1.80 1aorA1 LEU 556 HB3 0.06 -0.06 0.12 -0.04 1.64 1.72 1aorA1 LEU 556 HG 0.12 0.13 -0.10 -0.04 1.64 1.75 1aorA1 LEU 556 HD13 0.06 -0.03 -0.00 -0.04 0.93 0.92 1aorA1 LEU 556 HD23 0.09 -0.05 -0.02 -0.04 0.89 0.87 1aorA1 GLU 557 H 0.03 0.54 -0.01 -0.55 8.60 8.61 1aorA1 GLU 557 HA 0.03 0.20 1.03 -0.75 4.29 4.80 1aorA1 GLU 557 HB2 0.01 0.01 -0.06 -0.04 2.09 2.01 1aorA1 GLU 557 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 1aorA1 GLU 557 HG2 0.02 0.04 -0.13 -0.04 2.34 2.23 1aorA1 GLU 557 HG3 0.03 -0.12 -0.36 -0.04 2.34 1.86 1aorA1 GLU 558 H 0.01 0.44 0.07 -0.55 8.60 8.57 1aorA1 GLU 558 HA 0.01 0.15 0.94 -0.75 4.29 4.64 1aorA1 GLU 558 HB2 -0.04 0.15 0.25 -0.04 2.09 2.42 1aorA1 GLU 558 HB3 -0.00 0.05 0.06 -0.04 1.99 2.05 1aorA1 GLU 558 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.28 1aorA1 GLU 558 HG3 -0.02 -0.13 -0.12 -0.04 2.34 2.03 1aorA1 PRO 559 HA 0.06 0.32 0.25 -0.51 4.44 4.56 1aorA1 PRO 559 HB2 0.01 -0.04 -0.08 -0.04 2.28 2.13 1aorA1 PRO 559 HB3 -0.00 0.03 -0.11 -0.04 2.02 1.90 1aorA1 PRO 559 HG2 0.00 -0.03 0.02 -0.04 2.03 1.98 1aorA1 PRO 559 HG3 0.01 0.06 -0.12 -0.04 2.03 1.94 1aorA1 PRO 559 HD2 0.01 0.02 0.18 -0.04 3.68 3.85 1aorA1 PRO 559 HD3 0.01 0.36 0.21 -0.04 3.65 4.19 1aorA1 MET 560 H 0.10 0.47 0.18 -0.55 8.47 8.67 1aorA1 MET 560 HA 0.10 0.09 0.40 -0.75 4.52 4.35 1aorA1 MET 560 HB2 0.15 0.04 0.05 -0.04 2.15 2.35 1aorA1 MET 560 HB3 0.13 0.04 -0.01 -0.04 2.03 2.15 1aorA1 MET 560 HG2 0.12 -0.01 -0.19 -0.04 2.63 2.52 1aorA1 MET 560 HG3 0.09 0.00 -0.24 -0.04 2.56 2.37 1aorA1 MET 560 HE3 0.17 0.01 -0.13 -0.04 2.10 2.11 1aorA1 PRO 561 HA 0.02 0.08 0.43 -0.51 4.44 4.46 1aorA1 PRO 561 HB2 0.02 -0.12 0.05 -0.04 2.28 2.19 1aorA1 PRO 561 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 1aorA1 PRO 561 HG2 0.02 0.33 0.28 -0.04 2.03 2.62 1aorA1 PRO 561 HG3 0.02 0.10 0.18 -0.04 2.03 2.29 1aorA1 PRO 561 HD2 0.06 -0.15 0.25 -0.04 3.68 3.80 1aorA1 PRO 561 HD3 0.06 0.23 0.27 -0.04 3.65 4.17 1aorA1 GLU 562 H 0.05 0.18 -0.13 -0.55 8.60 8.15 1aorA1 GLU 562 HA 0.03 0.18 0.57 -0.75 4.29 4.31 1aorA1 GLU 562 HB2 0.02 -0.11 0.15 -0.04 2.09 2.11 1aorA1 GLU 562 HB3 0.02 0.16 -0.24 -0.04 1.99 1.88 1aorA1 GLU 562 HG2 0.03 -0.09 -0.10 -0.04 2.34 2.13 1aorA1 GLU 562 HG3 0.03 -0.02 -0.28 -0.04 2.34 2.04 1aorA1 GLY 563 H 0.03 0.11 0.13 -0.55 8.43 8.15 1aorA1 GLY 563 HA2 0.03 0.04 0.34 -0.51 4.01 3.92 1aorA1 GLY 563 HA3 0.05 0.13 0.55 -0.51 4.01 4.23 1aorA1 PRO 564 HA 0.05 0.03 0.40 -0.51 4.44 4.42 1aorA1 PRO 564 HB2 0.05 0.24 -0.05 -0.04 2.28 2.48 1aorA1 PRO 564 HB3 0.04 -0.01 0.10 -0.04 2.02 2.11 1aorA1 PRO 564 HG2 0.03 0.32 -0.01 -0.04 2.03 2.33 1aorA1 PRO 564 HG3 0.03 -0.04 0.09 -0.04 2.03 2.07 1aorA1 PRO 564 HD2 0.05 0.13 0.11 -0.04 3.68 3.93 1aorA1 PRO 564 HD3 0.04 0.01 0.19 -0.04 3.65 3.85 1aorA1 ASN 565 H 0.09 0.13 -0.36 -0.55 8.53 7.84 1aorA1 ASN 565 HA 0.21 0.20 0.84 -0.75 4.76 5.26 1aorA1 ASN 565 HB2 0.13 0.08 0.04 -0.04 2.88 3.09 1aorA1 ASN 565 HB3 0.18 0.00 0.09 -0.04 2.79 3.03 1aorA1 ASN 565 HD21 0.03 0.04 0.02 -0.04 7.03 7.08 1aorA1 ASN 565 HD22 0.08 0.13 0.00 -0.04 7.74 7.91 1aorA1 LYS 566 H 0.09 0.36 -0.45 -0.55 8.42 7.87 1aorA1 LYS 566 HA 0.07 0.15 0.16 -0.75 4.32 3.94 1aorA1 LYS 566 HB2 0.04 -0.03 -0.12 -0.04 1.87 1.72 1aorA1 LYS 566 HB3 0.03 -0.05 -0.02 -0.04 1.79 1.71 1aorA1 LYS 566 HG2 -0.00 -0.02 -0.29 -0.04 1.46 1.11 1aorA1 LYS 566 HG3 0.02 0.15 -0.19 -0.04 1.46 1.40 1aorA1 LYS 566 HD2 0.01 -0.09 0.02 -0.04 1.69 1.59 1aorA1 LYS 566 HD3 0.01 -0.06 -0.05 -0.04 1.68 1.54 1aorA1 LYS 566 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.86 1aorA1 LYS 566 HE3 0.00 0.15 0.02 -0.04 2.99 3.12 1aorA1 GLY 567 H 0.03 0.71 0.17 -0.55 8.43 8.79 1aorA1 GLY 567 HA2 -0.03 -0.02 0.31 -0.51 4.01 3.76 1aorA1 GLY 567 HA3 -0.10 0.05 0.50 -0.51 4.01 3.95 1aorA1 HIS 568 H 0.10 0.46 -0.12 -0.55 8.41 8.31 1aorA1 HIS 568 HA -0.03 0.09 0.77 -0.75 4.63 4.71 1aorA1 HIS 568 HB2 0.04 0.18 0.17 -0.04 3.26 3.61 1aorA1 HIS 568 HB3 0.05 0.03 0.05 -0.04 3.20 3.29 1aorA1 HIS 568 HD2 -0.31 -0.05 0.08 -0.04 6.97 6.64 1aorA1 HIS 568 HE1 -0.20 -0.02 -0.02 -0.04 7.75 7.47 1aorA1 THR 569 H 0.15 0.21 0.26 -0.55 8.28 8.35 1aorA1 THR 569 HA 0.13 0.28 0.66 -0.75 4.39 4.70 1aorA1 THR 569 HB 0.05 -0.06 -0.07 -0.04 4.32 4.19 1aorA1 THR 569 HG23 0.06 -0.04 -0.17 -0.04 1.22 1.04 1aorA1 VAL 570 H 0.13 0.67 0.21 -0.55 8.24 8.71 1aorA1 VAL 570 HA 0.09 0.11 0.81 -0.75 4.13 4.38 1aorA1 VAL 570 HB 0.10 -0.01 0.02 -0.04 2.12 2.18 1aorA1 VAL 570 HG13 0.01 -0.04 -0.15 -0.04 0.97 0.75 1aorA1 VAL 570 HG23 0.10 0.07 -0.26 -0.04 0.95 0.82 1aorA1 ARG 571 H 0.06 0.23 0.08 -0.55 8.46 8.27 1aorA1 ARG 571 HA 0.04 0.14 0.54 -0.75 4.34 4.30 1aorA1 ARG 571 HB2 0.04 0.00 0.18 -0.04 1.90 2.07 1aorA1 ARG 571 HB3 0.03 -0.07 0.16 -0.04 1.80 1.88 1aorA1 ARG 571 HG2 0.03 -0.01 0.03 -0.04 1.67 1.68 1aorA1 ARG 571 HG3 0.05 0.07 -0.07 -0.04 1.67 1.68 1aorA1 ARG 571 HD2 0.08 0.10 0.04 -0.04 3.22 3.40 1aorA1 ARG 571 HD3 0.08 -0.03 0.08 -0.04 3.22 3.31 1aorA1 LEU 572 H 0.03 0.67 -0.25 -0.55 8.37 8.27 1aorA1 LEU 572 HA -0.02 0.04 0.31 -0.75 4.35 3.92 1aorA1 LEU 572 HB2 0.02 0.03 -0.03 -0.04 1.64 1.62 1aorA1 LEU 572 HB3 0.02 0.01 0.10 -0.04 1.64 1.73 1aorA1 LEU 572 HG -0.02 0.00 -0.21 -0.04 1.64 1.37 1aorA1 LEU 572 HD13 -0.05 -0.00 -0.14 -0.04 0.93 0.71 1aorA1 LEU 572 HD23 0.02 0.04 -0.06 -0.04 0.89 0.85 1aorA1 LYS 573 H 0.02 0.18 0.01 -0.55 8.42 8.07 1aorA1 LYS 573 HA 0.01 0.11 0.38 -0.75 4.32 4.06 1aorA1 LYS 573 HB2 0.02 0.04 -0.02 -0.04 1.87 1.87 1aorA1 LYS 573 HB3 0.02 0.06 0.12 -0.04 1.79 1.95 1aorA1 LYS 573 HG2 0.02 -0.13 -0.05 -0.04 1.46 1.26 1aorA1 LYS 573 HG3 0.02 0.06 -0.01 -0.04 1.46 1.49 1aorA1 LYS 573 HD2 0.03 0.09 0.07 -0.04 1.69 1.84 1aorA1 LYS 573 HD3 0.03 -0.15 0.16 -0.04 1.68 1.68 1aorA1 LYS 573 HE2 0.03 -0.24 0.10 -0.04 2.99 2.84 1aorA1 LYS 573 HE3 0.03 0.03 0.02 -0.04 2.99 3.03 1aorA1 GLU 574 H 0.01 0.13 -0.41 -0.55 8.60 7.77 1aorA1 GLU 574 HA 0.00 0.17 0.73 -0.75 4.29 4.45 1aorA1 GLU 574 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 1aorA1 GLU 574 HB3 0.01 -0.01 0.02 -0.04 1.99 1.96 1aorA1 GLU 574 HG2 0.01 0.08 -0.00 -0.04 2.34 2.39 1aorA1 GLU 574 HG3 0.01 0.02 -0.08 -0.04 2.34 2.25 1aorA1 MET 575 H -0.02 0.40 -0.07 -0.55 8.47 8.23 1aorA1 MET 575 HA -0.02 0.09 0.69 -0.75 4.52 4.53 1aorA1 MET 575 HB2 -0.05 0.09 0.17 -0.04 2.15 2.32 1aorA1 MET 575 HB3 -0.05 -0.08 0.00 -0.04 2.03 1.87 1aorA1 MET 575 HG2 -0.02 0.10 0.03 -0.04 2.63 2.70 1aorA1 MET 575 HG3 -0.01 0.16 0.05 -0.04 2.56 2.71 1aorA1 MET 575 HE3 -0.03 0.04 -0.19 -0.04 2.10 1.88 1aorA1 LEU 576 H -0.06 0.55 0.06 -0.55 8.37 8.37 1aorA1 LEU 576 HA -0.20 -0.01 0.29 -0.75 4.35 3.67 1aorA1 LEU 576 HB2 -0.09 0.06 0.06 -0.04 1.64 1.63 1aorA1 LEU 576 HB3 -0.11 0.08 0.05 -0.04 1.64 1.62 1aorA1 LEU 576 HG -0.27 -0.02 -0.10 -0.04 1.64 1.21 1aorA1 LEU 576 HD13 -0.23 -0.03 -0.05 -0.04 0.93 0.58 1aorA1 LEU 576 HD23 -0.01 0.05 -0.02 -0.04 0.89 0.87 1aorA1 PRO 577 HA -0.01 0.10 0.47 -0.51 4.44 4.48 1aorA1 PRO 577 HB2 0.06 -0.02 0.02 -0.04 2.28 2.29 1aorA1 PRO 577 HB3 0.07 0.07 0.12 -0.04 2.02 2.24 1aorA1 PRO 577 HG2 0.00 0.02 -0.04 -0.04 2.03 1.98 1aorA1 PRO 577 HG3 0.02 0.06 0.06 -0.04 2.03 2.14 1aorA1 PRO 577 HD2 -0.04 0.03 -0.33 -0.04 3.68 3.30 1aorA1 PRO 577 HD3 -0.02 0.17 0.10 -0.04 3.65 3.86 1aorA1 ARG 578 H -0.02 0.31 -0.38 -0.55 8.46 7.82 1aorA1 ARG 578 HA 0.00 0.02 0.49 -0.75 4.34 4.09 1aorA1 ARG 578 HB2 -0.01 0.20 0.17 -0.04 1.90 2.22 1aorA1 ARG 578 HB3 -0.01 -0.10 0.01 -0.04 1.80 1.66 1aorA1 ARG 578 HG2 0.00 -0.05 0.04 -0.04 1.67 1.62 1aorA1 ARG 578 HG3 0.00 0.07 0.04 -0.04 1.67 1.74 1aorA1 ARG 578 HD2 -0.01 -0.12 0.02 -0.04 3.22 3.08 1aorA1 ARG 578 HD3 -0.00 -0.04 0.03 -0.04 3.22 3.17 1aorA1 TYR 579 H 0.02 0.56 -0.11 -0.55 8.29 8.21 1aorA1 TYR 579 HA -0.13 -0.04 0.38 -0.75 4.56 4.02 1aorA1 TYR 579 HB2 -0.14 -0.06 0.02 -0.04 3.06 2.83 1aorA1 TYR 579 HB3 -0.25 0.22 0.12 -0.04 2.98 3.03 1aorA1 TYR 579 HD2 -0.09 0.01 -0.13 -0.04 7.15 6.90 1aorA1 TYR 579 HE2 0.06 -0.01 -0.12 -0.04 6.85 6.74 1aorA1 TYR 580 H -0.04 0.45 -0.19 -0.55 8.29 7.96 1aorA1 TYR 580 HA -0.09 0.03 0.33 -0.75 4.56 4.08 1aorA1 TYR 580 HB2 0.12 0.12 0.07 -0.04 3.06 3.33 1aorA1 TYR 580 HB3 0.22 0.08 -0.19 -0.04 2.98 3.05 1aorA1 TYR 580 HD2 0.34 0.03 -0.08 -0.04 7.15 7.40 1aorA1 TYR 580 HE2 0.31 0.02 -0.13 -0.04 6.85 7.02 1aorA1 LYS 581 H 0.08 0.43 -0.20 -0.55 8.42 8.18 1aorA1 LYS 581 HA 0.05 0.12 0.41 -0.75 4.32 4.14 1aorA1 LYS 581 HB2 0.02 0.11 0.21 -0.04 1.87 2.16 1aorA1 LYS 581 HB3 -0.01 -0.04 -0.01 -0.04 1.79 1.69 1aorA1 LYS 581 HG2 0.04 -0.05 0.02 -0.04 1.46 1.42 1aorA1 LYS 581 HG3 0.04 -0.04 0.04 -0.04 1.46 1.46 1aorA1 LYS 581 HD2 0.09 -0.10 -0.03 -0.04 1.69 1.61 1aorA1 LYS 581 HD3 0.12 0.05 -0.14 -0.04 1.68 1.68 1aorA1 LYS 581 HE2 0.08 0.19 0.00 -0.04 2.99 3.23 1aorA1 LYS 581 HE3 0.09 -0.10 -0.01 -0.04 2.99 2.93 1aorA1 LEU 582 H -0.14 0.58 -0.14 -0.55 8.37 8.13 1aorA1 LEU 582 HA -0.13 0.00 0.40 -0.75 4.35 3.86 1aorA1 LEU 582 HB2 -0.26 0.11 0.10 -0.04 1.64 1.55 1aorA1 LEU 582 HB3 -0.19 -0.08 0.02 -0.04 1.64 1.35 1aorA1 LEU 582 HG -0.08 0.21 0.08 -0.04 1.64 1.81 1aorA1 LEU 582 HD13 -0.07 -0.05 -0.08 -0.04 0.93 0.69 1aorA1 LEU 582 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 1aorA1 ARG 583 H -0.51 0.42 -0.36 -0.55 8.46 7.46 1aorA1 ARG 583 HA -0.60 -0.00 0.46 -0.75 4.34 3.44 1aorA1 ARG 583 HB2 -1.25 0.13 0.16 -0.04 1.90 0.90 1aorA1 ARG 583 HB3 -2.76 -0.05 -0.05 -0.04 1.80 -1.10 1aorA1 ARG 583 HG2 -1.35 -0.02 -0.02 -0.04 1.67 0.23 1aorA1 ARG 583 HG3 -1.96 -0.01 -0.06 -0.04 1.67 -0.40 1aorA1 ARG 583 HD2 -0.85 0.00 -0.01 -0.04 3.22 2.32 1aorA1 ARG 583 HD3 -0.61 -0.00 0.04 -0.04 3.22 2.61 1aorA1 GLY 584 H -0.20 0.37 -0.44 -0.55 8.43 7.62 1aorA1 GLY 584 HA2 0.00 0.02 0.30 -0.51 4.01 3.82 1aorA1 GLY 584 HA3 0.01 0.03 0.61 -0.51 4.01 4.15 1aorA1 TRP 585 H 0.02 0.54 0.05 -0.55 7.97 8.04 1aorA1 TRP 585 HA 0.01 0.10 0.87 -0.75 4.62 4.86 1aorA1 TRP 585 HB2 0.03 -0.02 -0.00 -0.04 3.23 3.20 1aorA1 TRP 585 HB3 -0.07 0.10 0.02 -0.04 3.23 3.24 1aorA1 TRP 585 HD1 0.03 0.06 -0.60 -0.04 7.22 6.68 1aorA1 TRP 585 HE1 0.10 -0.02 -0.11 -0.04 10.20 10.13 1aorA1 TRP 585 HE3 0.09 -0.05 -0.09 -0.04 7.59 7.50 1aorA1 TRP 585 HZ2 0.38 -0.04 -0.11 -0.04 7.44 7.63 1aorA1 TRP 585 HZ3 0.51 0.02 -0.06 -0.04 7.13 7.56 1aorA1 TRP 585 HH2 0.64 0.01 -0.06 -0.04 7.19 7.74 1aorA1 THR 586 H 0.14 0.55 0.21 -0.55 8.28 8.63 1aorA1 THR 586 HA 0.11 0.15 0.52 -0.75 4.39 4.41 1aorA1 THR 586 HB 0.05 -0.07 0.11 -0.04 4.32 4.37 1aorA1 THR 586 HG23 0.06 0.05 -0.04 -0.04 1.22 1.24 1aorA1 GLU 587 H 0.09 0.15 0.15 -0.55 8.60 8.44 1aorA1 GLU 587 HA 0.20 0.14 0.38 -0.75 4.29 4.26 1aorA1 GLU 587 HB2 0.10 0.05 0.06 -0.04 2.09 2.26 1aorA1 GLU 587 HB3 0.09 0.03 0.13 -0.04 1.99 2.21 1aorA1 GLU 587 HG2 0.06 -0.04 0.01 -0.04 2.34 2.33 1aorA1 GLU 587 HG3 0.06 0.04 0.01 -0.04 2.34 2.41 1aorA1 ASP 588 H 0.03 -0.02 -0.41 -0.55 8.40 7.45 1aorA1 ASP 588 HA 0.09 0.27 0.87 -0.75 4.63 5.10 1aorA1 ASP 588 HB2 -0.00 0.04 0.16 -0.04 2.71 2.87 1aorA1 ASP 588 HB3 0.04 0.03 0.03 -0.04 2.70 2.75 1aorA1 GLY 589 H -0.29 0.53 -0.36 -0.55 8.43 7.77 1aorA1 GLY 589 HA2 -1.07 0.06 0.23 -0.51 4.01 2.73 1aorA1 GLY 589 HA3 -0.72 0.06 0.33 -0.51 4.01 3.17 1aorA1 LYS 590 H -0.14 -0.11 -0.20 -0.55 8.42 7.41 1aorA1 LYS 590 HA -0.30 0.29 0.75 -0.75 4.32 4.30 1aorA1 LYS 590 HB2 -0.09 -0.10 -0.15 -0.04 1.87 1.50 1aorA1 LYS 590 HB3 -0.15 0.09 0.05 -0.04 1.79 1.74 1aorA1 LYS 590 HG2 -0.09 -0.17 -0.23 -0.04 1.46 0.93 1aorA1 LYS 590 HG3 -0.06 -0.02 -0.07 -0.04 1.46 1.27 1aorA1 LYS 590 HD2 -0.14 0.11 -0.20 -0.04 1.69 1.41 1aorA1 LYS 590 HD3 -0.08 0.04 -0.08 -0.04 1.68 1.52 1aorA1 LYS 590 HE2 -0.06 -0.07 -0.02 -0.04 2.99 2.79 1aorA1 LYS 590 HE3 -0.12 0.03 -0.01 -0.04 2.99 2.85 1aorA1 ILE 591 H -0.29 0.25 0.09 -0.55 8.25 7.75 1aorA1 ILE 591 HA -0.21 0.20 0.89 -0.75 4.18 4.31 1aorA1 ILE 591 HB -0.21 0.00 0.11 -0.04 1.89 1.75 1aorA1 ILE 591 HG12 -1.68 0.05 -0.16 -0.04 1.49 -0.34 1aorA1 ILE 591 HG13 -0.83 -0.02 -0.13 -0.04 1.21 0.19 1aorA1 ILE 591 HG23 0.04 0.03 -0.09 -0.04 0.93 0.86 1aorA1 ILE 591 HD13 -0.33 -0.01 -0.01 -0.04 0.88 0.49 1aorA1 PRO 592 HA 0.14 0.11 0.56 -0.51 4.44 4.73 1aorA1 PRO 592 HB2 0.08 -0.12 0.04 -0.04 2.28 2.24 1aorA1 PRO 592 HB3 0.08 0.06 0.08 -0.04 2.02 2.20 1aorA1 PRO 592 HG2 0.13 -0.19 0.13 -0.04 2.03 2.05 1aorA1 PRO 592 HG3 0.12 0.16 0.06 -0.04 2.03 2.33 1aorA1 PRO 592 HD2 0.17 0.24 0.34 -0.04 3.68 4.40 1aorA1 PRO 592 HD3 0.10 0.09 0.15 -0.04 3.65 3.95 1aorA1 LYS 593 H 0.16 0.18 0.17 -0.55 8.42 8.38 1aorA1 LYS 593 HA 0.19 0.12 0.34 -0.75 4.32 4.22 1aorA1 LYS 593 HB2 -0.38 0.07 0.18 -0.04 1.87 1.70 1aorA1 LYS 593 HB3 -0.11 -0.03 0.12 -0.04 1.79 1.73 1aorA1 LYS 593 HG2 -0.17 -0.03 -0.05 -0.04 1.46 1.17 1aorA1 LYS 593 HG3 -0.48 0.04 0.08 -0.04 1.46 1.07 1aorA1 LYS 593 HD2 -0.70 0.05 0.03 -0.04 1.69 1.03 1aorA1 LYS 593 HD3 -0.26 -0.02 0.02 -0.04 1.68 1.38 1aorA1 LYS 593 HE2 -0.18 0.01 -0.01 -0.04 2.99 2.78 1aorA1 LYS 593 HE3 -0.15 -0.03 -0.03 -0.04 2.99 2.74 1aorA1 GLU 594 H 0.04 0.07 -0.24 -0.55 8.60 7.93 1aorA1 GLU 594 HA 0.02 0.06 0.31 -0.75 4.29 3.93 1aorA1 GLU 594 HB2 0.04 0.09 -0.07 -0.04 2.09 2.10 1aorA1 GLU 594 HB3 0.02 0.03 0.06 -0.04 1.99 2.05 1aorA1 GLU 594 HG2 0.06 -0.04 -0.01 -0.04 2.34 2.30 1aorA1 GLU 594 HG3 0.04 0.07 -0.00 -0.04 2.34 2.41 1aorA1 LYS 595 H 0.10 0.27 -0.23 -0.55 8.42 8.00 1aorA1 LYS 595 HA 0.09 0.07 0.47 -0.75 4.32 4.20 1aorA1 LYS 595 HB2 0.17 0.10 0.15 -0.04 1.87 2.26 1aorA1 LYS 595 HB3 0.17 0.06 0.09 -0.04 1.79 2.07 1aorA1 LYS 595 HG2 0.40 0.11 -0.04 -0.04 1.46 1.89 1aorA1 LYS 595 HG3 0.22 -0.07 -0.19 -0.04 1.46 1.39 1aorA1 LYS 595 HD2 0.11 -0.13 0.11 -0.04 1.69 1.73 1aorA1 LYS 595 HD3 0.13 0.04 0.10 -0.04 1.68 1.90 1aorA1 LYS 595 HE2 0.14 0.36 0.09 -0.04 2.99 3.54 1aorA1 LYS 595 HE3 0.16 -0.08 -0.02 -0.04 2.99 3.01 1aorA1 LEU 596 H 0.13 0.41 -0.16 -0.55 8.37 8.20 1aorA1 LEU 596 HA 0.14 0.08 0.27 -0.75 4.35 4.08 1aorA1 LEU 596 HB2 0.17 0.14 0.07 -0.04 1.64 1.99 1aorA1 LEU 596 HB3 0.17 -0.12 -0.30 -0.04 1.64 1.35 1aorA1 LEU 596 HG 0.16 0.09 -0.16 -0.04 1.64 1.69 1aorA1 LEU 596 HD13 0.31 0.01 -0.12 -0.04 0.93 1.09 1aorA1 LEU 596 HD23 0.13 0.01 -0.15 -0.04 0.89 0.84 1aorA1 GLU 597 H 0.06 0.52 -0.24 -0.55 8.60 8.40 1aorA1 GLU 597 HA 0.03 -0.09 0.46 -0.75 4.29 3.93 1aorA1 GLU 597 HB2 0.02 0.14 0.12 -0.04 2.09 2.33 1aorA1 GLU 597 HB3 0.00 -0.01 0.01 -0.04 1.99 1.95 1aorA1 GLU 597 HG2 -0.01 -0.07 0.01 -0.04 2.34 2.23 1aorA1 GLU 597 HG3 0.00 0.27 0.05 -0.04 2.34 2.63 1aorA1 GLU 598 H 0.04 0.45 -0.17 -0.55 8.60 8.38 1aorA1 GLU 598 HA 0.00 -0.02 0.41 -0.75 4.29 3.93 1aorA1 GLU 598 HB2 0.03 -0.01 0.16 -0.04 2.09 2.23 1aorA1 GLU 598 HB3 0.05 0.18 0.20 -0.04 1.99 2.38 1aorA1 GLU 598 HG2 -0.00 0.01 -0.06 -0.04 2.34 2.25 1aorA1 GLU 598 HG3 0.00 -0.07 0.05 -0.04 2.34 2.27 1aorA1 LEU 599 H 0.05 0.37 -0.30 -0.55 8.37 7.94 1aorA1 LEU 599 HA -0.01 0.11 0.62 -0.75 4.35 4.31 1aorA1 LEU 599 HB2 0.09 -0.01 0.07 -0.04 1.64 1.75 1aorA1 LEU 599 HB3 0.03 -0.03 0.06 -0.04 1.64 1.65 1aorA1 LEU 599 HG 0.08 0.04 -0.05 -0.04 1.64 1.67 1aorA1 LEU 599 HD13 0.17 -0.01 -0.10 -0.04 0.93 0.95 1aorA1 LEU 599 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 1aorA1 GLY 600 H 0.02 0.25 -0.23 -0.55 8.43 7.92 1aorA1 GLY 600 HA2 0.00 -0.02 0.32 -0.51 4.01 3.81 1aorA1 GLY 600 HA3 -0.03 0.12 0.57 -0.51 4.01 4.16 1aorA1 ILE 601 H 0.10 0.56 0.07 -0.55 8.25 8.43 1aorA1 ILE 601 HA 0.26 0.22 0.84 -0.75 4.18 4.75 1aorA1 ILE 601 HB 0.59 -0.01 0.09 -0.04 1.89 2.52 1aorA1 ILE 601 HG12 0.15 0.02 -0.07 -0.04 1.49 1.56 1aorA1 ILE 601 HG13 0.22 -0.08 -0.14 -0.04 1.21 1.17 1aorA1 ILE 601 HG23 0.39 0.04 -0.23 -0.04 0.93 1.09 1aorA1 ILE 601 HD13 0.22 0.02 -0.10 -0.04 0.88 0.98 1aorA1 ALA 602 H 0.07 0.19 -0.19 -0.55 8.40 7.91 1aorA1 ALA 602 HA 0.16 0.08 0.23 -0.75 4.34 4.06 1aorA1 ALA 602 HB3 0.03 0.01 -0.07 -0.04 1.41 1.34 1aorA1 GLU 603 H -0.10 0.12 -0.51 -0.55 8.60 7.57 1aorA1 GLU 603 HA -0.07 0.05 0.33 -0.75 4.29 3.84 1aorA1 GLU 603 HB2 -0.19 0.02 0.05 -0.04 2.09 1.93 1aorA1 GLU 603 HB3 -0.16 -0.05 -0.00 -0.04 1.99 1.74 1aorA1 GLU 603 HG2 -1.48 0.11 -0.35 -0.04 2.34 0.57 1aorA1 GLU 603 HG3 -0.62 0.02 -0.13 -0.04 2.34 1.57 1aorA1 PHE 604 H 0.01 0.39 -0.46 -0.55 8.34 7.73 1aorA1 PHE 604 HA 0.06 0.21 0.68 -0.75 4.62 4.82 1aorA1 PHE 604 HB2 0.10 0.07 -0.00 -0.04 3.15 3.28 1aorA1 PHE 604 HB3 0.05 0.05 0.09 -0.04 3.06 3.21 1aorA1 PHE 604 HD2 0.13 0.11 -0.06 -0.04 7.28 7.42 1aorA1 PHE 604 HE2 0.25 0.00 -0.11 -0.04 7.38 7.48 1aorA1 PHE 604 HZ 0.16 -0.03 -0.05 -0.04 7.32 7.36 1aorA1 TYR 605 H 0.23 0.40 -0.38 -0.55 8.29 7.99 1aorA1 TYR 605 HA 0.06 0.09 0.24 -0.75 4.56 4.19 1aorA1 TYR 605 HB2 0.04 -0.06 0.10 -0.04 3.06 3.10 1aorA1 TYR 605 HB3 0.02 0.07 0.09 -0.04 2.98 3.11 1aorA1 TYR 605 HD2 0.01 0.01 -0.01 -0.04 7.15 7.13 1aorA1 TYR 605 HE2 -0.00 -0.07 0.01 -0.04 6.85 6.75