============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. HIS 2 0.900 13.570 50.229 94.420 -99.200 -91.000 TYR 20 0.840 8.357 22.804 95.022 -99.200 -91.000 TYR 21 0.840 16.814 16.836 99.076 -99.200 -91.000 TRP 34 1.040 13.214 9.684 95.598 -99.200 -91.000 TRP6 34 1.020 11.119 8.999 96.468 -99.200 -91.000 HIS 36 0.900 18.757 6.042 104.243 -99.200 -91.000 PHE 44 1.000 15.354 18.254 108.513 -99.200 -91.000 TRP 68 1.040 16.016 33.763 104.988 -99.200 -91.000 TRP6 68 1.020 17.298 31.823 104.533 -99.200 -91.000 TRP 72 1.040 24.147 31.926 108.215 -99.200 -91.000 TRP6 72 1.020 22.055 30.937 108.698 -99.200 -91.000 TRP 73 1.040 25.101 33.319 98.214 -99.200 -91.000 TRP6 73 1.020 25.120 31.009 97.687 -99.200 -91.000 TYR 78 0.840 30.479 34.316 96.061 -99.200 -91.000 PHE 81 1.000 35.919 28.064 96.231 -99.200 -91.000 TYR 88 0.840 40.490 26.737 90.421 -99.200 -91.000 PHE 100 1.000 42.099 49.308 70.571 -99.200 -91.000 PHE 109 1.000 37.335 50.354 73.967 -99.200 -91.000 PHE 120 1.000 26.118 51.770 85.700 -99.200 -91.000 PHE 133 1.000 9.280 48.805 88.587 -99.200 -91.000 TYR 144 0.840 22.665 47.920 89.185 -99.200 -91.000 TYR 145 0.840 23.713 52.377 95.077 -99.200 -91.000 PHE 164 1.000 38.453 51.619 100.832 -99.200 -91.000 HIS 173 0.900 42.736 56.104 93.617 -99.200 -91.000 HIS 178 0.900 51.728 50.051 79.441 -99.200 -91.000 TYR 180 0.840 54.038 41.884 83.889 -99.200 -91.000 PHE 182 1.000 48.937 46.953 89.985 -99.200 -91.000 PHE 183 1.000 52.130 54.289 86.153 -99.200 -91.000 TYR 188 0.840 34.883 61.649 89.765 -99.200 -91.000 HIS 189 0.900 38.834 68.454 86.189 -99.200 -91.000 PHE 201 1.000 45.242 60.079 74.243 -99.200 -91.000 TRP 208 1.040 52.968 54.816 76.160 -99.200 -91.000 TRP6 208 1.020 52.908 52.563 75.438 -99.200 -91.000 HIS 226 0.900 44.440 27.397 99.122 -99.200 -91.000 TRP 230 1.040 46.217 37.491 97.882 -99.200 -91.000 TRP6 230 1.020 48.150 38.856 97.933 -99.200 -91.000 TYR 234 0.840 46.851 42.098 101.937 -99.200 -91.000 PHE 255 1.000 37.003 52.303 86.401 -99.200 -91.000 TYR 271 0.840 41.330 36.750 68.360 -99.200 -91.000 HIS 274 0.900 44.795 30.538 72.184 -99.200 -91.000 HIS 281 0.900 43.973 31.819 81.898 -99.200 -91.000 PHE 287 1.000 51.790 34.237 76.930 -99.200 -91.000 TRP 293 1.040 45.163 43.817 93.857 -99.200 -91.000 TRP6 293 1.020 47.404 43.641 94.589 -99.200 -91.000 PHE 294 1.000 43.754 37.628 88.224 -99.200 -91.000 PHE 300 1.000 35.317 48.251 83.758 -99.200 -91.000 TYR 312 0.840 31.624 39.357 87.644 -99.200 -91.000 HIS 314 0.900 29.978 35.567 91.373 -99.200 -91.000 HIS 328 0.900 25.519 54.442 81.110 -99.200 -91.000 TYR 332 0.840 29.855 58.335 77.966 -99.200 -91.000 PHE 354 1.000 53.116 46.825 94.802 -99.200 -91.000 PHE 385 1.000 22.593 27.110 68.179 -99.200 -91.000 HIS 386 0.900 25.468 29.475 62.005 -99.200 -91.000 HIS 387 0.900 23.362 26.171 63.447 -99.200 -91.000 PHE 388 1.000 17.839 27.658 67.508 -99.200 -91.000 PHE 392 1.000 12.577 26.780 67.011 -99.200 -91.000 PHE 403 1.000 14.824 25.245 72.105 -99.200 -91.000 TYR 412 0.840 26.234 15.374 82.047 -99.200 -91.000 TYR 413 0.840 19.991 9.883 78.849 -99.200 -91.000 TYR 416 0.840 29.479 12.879 80.494 -99.200 -91.000 TYR 423 0.840 23.991 27.093 91.051 -99.200 -91.000 PHE 431 1.000 11.530 37.599 97.473 -99.200 -91.000 HIS 432 0.900 16.700 45.475 101.803 -99.200 -91.000 PHE 449 1.000 13.565 16.392 75.053 -99.200 -91.000 HIS 474 0.900 15.182 25.043 83.367 -99.200 -91.000 TYR 477 0.840 13.605 23.891 90.389 -99.200 -91.000 PHE 487 1.000 15.604 21.664 96.429 -99.200 -91.000 HIS 490 0.900 13.536 26.064 103.616 -99.200 -91.000 PHE 509 1.000 20.823 19.664 106.034 -99.200 -91.000 TYR 514 0.840 22.523 18.690 101.055 -99.200 -91.000 HIS 519 0.900 30.700 16.173 92.495 -99.200 -91.000 PHE 520 1.000 24.623 22.007 92.152 -99.200 -91.000 PHE 536 1.000 35.266 34.230 79.421 -99.200 -91.000 PHE 537 1.000 30.243 30.011 85.204 -99.200 -91.000 TYR 545 0.840 31.576 19.136 80.561 -99.200 -91.000 TYR 549 0.840 22.555 29.918 78.840 -99.200 -91.000 HIS 555 0.900 24.361 36.464 68.021 -99.200 -91.000 PHE 558 1.000 24.873 28.251 74.163 -99.200 -91.000 TYR 563 0.840 38.352 22.624 86.553 -99.200 -91.000 HIS 576 0.900 32.372 19.588 68.293 -99.200 -91.000 TYR 577 0.840 27.683 14.417 71.887 -99.200 -91.000 HIS 592 0.900 5.894 15.591 64.659 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ndfA1 ALA 30 HA -0.02 -0.00 0.22 -0.75 4.34 3.79 1ndfA1 ALA 30 HB3 0.01 0.01 0.03 -0.04 1.41 1.43 1ndfA1 HIS 31 H 0.11 0.26 0.12 -0.55 8.41 8.35 1ndfA1 HIS 31 HA -0.02 0.08 0.42 -0.75 4.63 4.34 1ndfA1 HIS 31 HB2 -0.01 0.05 0.13 -0.04 3.26 3.39 1ndfA1 HIS 31 HB3 -0.01 -0.00 0.14 -0.04 3.20 3.28 1ndfA1 HIS 31 HD2 -0.05 -0.01 0.05 -0.04 6.97 6.93 1ndfA1 HIS 31 HE1 -0.11 0.51 0.03 -0.04 7.75 8.14 1ndfA1 GLN 32 H -0.03 0.18 -0.16 -0.55 8.47 7.91 1ndfA1 GLN 32 HA -0.22 0.06 0.45 -0.75 4.36 3.90 1ndfA1 GLN 32 HB2 -0.07 0.07 0.03 -0.04 2.15 2.14 1ndfA1 GLN 32 HB3 -0.07 0.01 0.03 -0.04 2.02 1.95 1ndfA1 GLN 32 HG2 0.04 0.01 0.06 -0.04 2.40 2.47 1ndfA1 GLN 32 HG3 0.06 0.06 0.03 -0.04 2.39 2.51 1ndfA1 GLN 32 HE21 0.14 -0.16 0.15 -0.04 6.97 7.06 1ndfA1 GLN 32 HE22 0.45 0.10 0.08 -0.04 7.69 8.28 1ndfA1 ASP 33 H -0.12 0.20 -0.35 -0.55 8.40 7.59 1ndfA1 ASP 33 HA -0.21 0.09 0.44 -0.75 4.63 4.20 1ndfA1 ASP 33 HB2 -0.07 0.16 0.08 -0.04 2.71 2.85 1ndfA1 ASP 33 HB3 -0.07 -0.02 0.08 -0.04 2.70 2.64 1ndfA1 ALA 34 H -0.14 0.23 -0.53 -0.55 8.40 7.41 1ndfA1 ALA 34 HA -0.05 0.09 0.66 -0.75 4.34 4.28 1ndfA1 ALA 34 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 1ndfA1 LEU 35 H -0.19 0.16 -0.28 -0.55 8.37 7.52 1ndfA1 LEU 35 HA -0.11 0.09 0.51 -0.75 4.35 4.08 1ndfA1 LEU 35 HB2 -0.10 0.09 0.14 -0.04 1.64 1.73 1ndfA1 LEU 35 HB3 -0.04 0.06 -0.04 -0.04 1.64 1.57 1ndfA1 LEU 35 HG -0.44 0.12 0.00 -0.04 1.64 1.28 1ndfA1 LEU 35 HD13 -0.08 -0.04 -0.15 -0.04 0.93 0.62 1ndfA1 LEU 35 HD23 -0.21 0.02 -0.30 -0.04 0.89 0.36 1ndfA1 PRO 36 HA 0.07 0.06 0.55 -0.51 4.44 4.60 1ndfA1 PRO 36 HB2 0.26 0.06 0.06 -0.04 2.28 2.61 1ndfA1 PRO 36 HB3 0.07 -0.02 0.15 -0.04 2.02 2.18 1ndfA1 PRO 36 HG2 -0.11 0.01 0.11 -0.04 2.03 2.00 1ndfA1 PRO 36 HG3 -0.14 -0.03 0.11 -0.04 2.03 1.93 1ndfA1 PRO 36 HD2 -0.12 0.22 0.34 -0.04 3.68 4.08 1ndfA1 PRO 36 HD3 -0.06 0.10 0.27 -0.04 3.65 3.92 1ndfA1 ARG 37 H 0.12 0.09 0.19 -0.55 8.46 8.31 1ndfA1 ARG 37 HA 0.17 0.07 0.77 -0.75 4.34 4.59 1ndfA1 ARG 37 HB2 0.08 -0.07 0.16 -0.04 1.90 2.02 1ndfA1 ARG 37 HB3 0.09 0.07 0.04 -0.04 1.80 1.96 1ndfA1 ARG 37 HG2 0.06 -0.01 0.10 -0.04 1.67 1.77 1ndfA1 ARG 37 HG3 0.11 0.33 0.23 -0.04 1.67 2.30 1ndfA1 ARG 37 HD2 0.09 -0.02 -0.25 -0.04 3.22 3.00 1ndfA1 ARG 37 HD3 0.03 -0.02 0.02 -0.04 3.22 3.21 1ndfA1 LEU 38 H 0.04 0.14 0.21 -0.55 8.37 8.22 1ndfA1 LEU 38 HA -0.74 0.09 0.36 -0.75 4.35 3.31 1ndfA1 LEU 38 HB2 -0.18 0.03 0.12 -0.04 1.64 1.56 1ndfA1 LEU 38 HB3 -0.19 -0.18 0.16 -0.04 1.64 1.39 1ndfA1 LEU 38 HG -0.10 0.29 -0.12 -0.04 1.64 1.67 1ndfA1 LEU 38 HD13 -0.43 -0.00 0.01 -0.04 0.93 0.47 1ndfA1 LEU 38 HD23 -0.83 -0.07 -0.04 -0.04 0.89 -0.09 1ndfA1 PRO 39 HA 0.01 0.12 0.65 -0.51 4.44 4.71 1ndfA1 PRO 39 HB2 -0.05 0.00 -0.04 -0.04 2.28 2.14 1ndfA1 PRO 39 HB3 -0.04 0.04 0.07 -0.04 2.02 2.05 1ndfA1 PRO 39 HG2 -0.17 0.08 0.03 -0.04 2.03 1.93 1ndfA1 PRO 39 HG3 -0.16 0.08 0.05 -0.04 2.03 1.96 1ndfA1 PRO 39 HD2 -1.09 -0.03 0.19 -0.04 3.68 2.71 1ndfA1 PRO 39 HD3 -1.12 0.24 0.16 -0.04 3.65 2.88 1ndfA1 VAL 40 H -0.09 0.18 0.12 -0.55 8.24 7.90 1ndfA1 VAL 40 HA -0.31 0.12 0.74 -0.75 4.13 3.93 1ndfA1 VAL 40 HB -0.27 -0.04 0.12 -0.04 2.12 1.89 1ndfA1 VAL 40 HG13 -0.49 0.02 -0.09 -0.04 0.97 0.37 1ndfA1 VAL 40 HG23 -0.87 0.01 -0.17 -0.04 0.95 -0.12 1ndfA1 PRO 41 HA -0.05 0.12 0.49 -0.51 4.44 4.49 1ndfA1 PRO 41 HB2 0.10 -0.09 -0.02 -0.04 2.28 2.23 1ndfA1 PRO 41 HB3 0.09 0.04 0.12 -0.04 2.02 2.22 1ndfA1 PRO 41 HG2 0.10 0.01 0.06 -0.04 2.03 2.16 1ndfA1 PRO 41 HG3 0.02 0.42 0.12 -0.04 2.03 2.55 1ndfA1 PRO 41 HD2 -0.83 -0.05 0.15 -0.04 3.68 2.90 1ndfA1 PRO 41 HD3 -0.06 0.30 0.17 -0.04 3.65 4.02 1ndfA1 PRO 42 HA 0.00 0.10 0.49 -0.51 4.44 4.53 1ndfA1 PRO 42 HB2 0.01 -0.23 0.07 -0.04 2.28 2.09 1ndfA1 PRO 42 HB3 -0.00 0.04 0.14 -0.04 2.02 2.15 1ndfA1 PRO 42 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 1ndfA1 PRO 42 HG3 -0.00 0.13 0.11 -0.04 2.03 2.22 1ndfA1 PRO 42 HD2 0.05 0.04 0.21 -0.04 3.68 3.94 1ndfA1 PRO 42 HD3 0.01 0.24 0.24 -0.04 3.65 4.09 1ndfA1 LEU 43 H 0.04 0.17 0.17 -0.55 8.37 8.21 1ndfA1 LEU 43 HA 0.16 0.14 0.36 -0.75 4.35 4.25 1ndfA1 LEU 43 HB2 0.01 0.08 0.12 -0.04 1.64 1.81 1ndfA1 LEU 43 HB3 -0.02 -0.04 0.13 -0.04 1.64 1.67 1ndfA1 LEU 43 HG -0.03 -0.02 -0.19 -0.04 1.64 1.35 1ndfA1 LEU 43 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 1ndfA1 LEU 43 HD23 -0.22 0.03 -0.16 -0.04 0.89 0.50 1ndfA1 GLN 44 H -0.01 0.11 -0.07 -0.55 8.47 7.97 1ndfA1 GLN 44 HA -0.03 0.08 0.34 -0.75 4.36 4.00 1ndfA1 GLN 44 HB2 -0.03 0.03 0.09 -0.04 2.15 2.19 1ndfA1 GLN 44 HB3 -0.04 0.01 0.01 -0.04 2.02 1.97 1ndfA1 GLN 44 HG2 -0.06 0.00 -0.12 -0.04 2.40 2.19 1ndfA1 GLN 44 HG3 -0.04 0.01 0.02 -0.04 2.39 2.34 1ndfA1 GLN 44 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.91 1ndfA1 GLN 44 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.61 1ndfA1 GLN 45 H -0.01 0.07 -0.37 -0.55 8.47 7.61 1ndfA1 GLN 45 HA -0.21 0.04 0.38 -0.75 4.36 3.83 1ndfA1 GLN 45 HB2 -0.02 -0.04 0.09 -0.04 2.15 2.13 1ndfA1 GLN 45 HB3 0.05 0.17 0.10 -0.04 2.02 2.30 1ndfA1 GLN 45 HG2 0.10 0.04 -0.23 -0.04 2.40 2.26 1ndfA1 GLN 45 HG3 -0.10 -0.04 0.02 -0.04 2.39 2.23 1ndfA1 GLN 45 HE21 0.14 0.05 0.05 -0.04 6.97 7.17 1ndfA1 GLN 45 HE22 0.27 0.10 -0.01 -0.04 7.69 8.00 1ndfA1 SER 46 H 0.12 0.51 -0.15 -0.55 8.46 8.39 1ndfA1 SER 46 HA 0.30 0.07 0.36 -0.75 4.49 4.46 1ndfA1 SER 46 HB2 0.17 0.10 0.07 -0.04 3.95 4.25 1ndfA1 SER 46 HB3 0.18 -0.08 -0.04 -0.04 3.93 3.95 1ndfA1 LEU 47 H -0.01 0.60 -0.13 -0.55 8.37 8.28 1ndfA1 LEU 47 HA -0.05 0.01 0.42 -0.75 4.35 3.98 1ndfA1 LEU 47 HB2 -0.03 0.08 0.07 -0.04 1.64 1.72 1ndfA1 LEU 47 HB3 -0.02 -0.06 0.00 -0.04 1.64 1.53 1ndfA1 LEU 47 HG -0.01 0.12 0.04 -0.04 1.64 1.75 1ndfA1 LEU 47 HD13 0.11 -0.01 -0.10 -0.04 0.93 0.89 1ndfA1 LEU 47 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.71 1ndfA1 ASP 48 H -0.10 0.53 -0.26 -0.55 8.40 8.03 1ndfA1 ASP 48 HA -0.05 0.00 0.46 -0.75 4.63 4.28 1ndfA1 ASP 48 HB2 -0.12 0.05 0.13 -0.04 2.71 2.73 1ndfA1 ASP 48 HB3 -0.30 0.16 0.17 -0.04 2.70 2.68 1ndfA1 TYR 49 H -0.12 0.51 -0.11 -0.55 8.29 8.03 1ndfA1 TYR 49 HA 0.02 0.01 0.44 -0.75 4.56 4.28 1ndfA1 TYR 49 HB2 0.10 0.11 0.13 -0.04 3.06 3.37 1ndfA1 TYR 49 HB3 0.18 -0.08 0.04 -0.04 2.98 3.08 1ndfA1 TYR 49 HD2 0.05 -0.03 -0.04 -0.04 7.15 7.09 1ndfA1 TYR 49 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 1ndfA1 TYR 50 H -0.18 0.44 -0.32 -0.55 8.29 7.67 1ndfA1 TYR 50 HA -0.96 0.01 0.40 -0.75 4.56 3.26 1ndfA1 TYR 50 HB2 -0.94 0.02 0.06 -0.04 3.06 2.16 1ndfA1 TYR 50 HB3 -0.35 0.15 0.19 -0.04 2.98 2.93 1ndfA1 TYR 50 HD2 -0.15 0.00 -0.03 -0.04 7.15 6.93 1ndfA1 TYR 50 HE2 0.03 0.00 -0.09 -0.04 6.85 6.75 1ndfA1 LEU 51 H -0.09 0.61 -0.06 -0.55 8.37 8.28 1ndfA1 LEU 51 HA -0.30 -0.02 0.37 -0.75 4.35 3.64 1ndfA1 LEU 51 HB2 0.02 0.14 0.17 -0.04 1.64 1.94 1ndfA1 LEU 51 HB3 0.15 -0.05 -0.00 -0.04 1.64 1.69 1ndfA1 LEU 51 HG -0.19 0.14 0.08 -0.04 1.64 1.63 1ndfA1 LEU 51 HD13 -0.21 -0.02 -0.01 -0.04 0.93 0.66 1ndfA1 LEU 51 HD23 -0.75 -0.01 -0.09 -0.04 0.89 -0.01 1ndfA1 LYS 52 H 0.11 0.50 -0.24 -0.55 8.42 8.24 1ndfA1 LYS 52 HA 0.18 -0.00 0.48 -0.75 4.32 4.22 1ndfA1 LYS 52 HB2 0.19 0.13 0.18 -0.04 1.87 2.33 1ndfA1 LYS 52 HB3 0.15 -0.10 0.04 -0.04 1.79 1.84 1ndfA1 LYS 52 HG2 0.11 -0.06 0.05 -0.04 1.46 1.52 1ndfA1 LYS 52 HG3 0.13 0.13 0.07 -0.04 1.46 1.74 1ndfA1 LYS 52 HD2 0.20 0.02 -0.05 -0.04 1.69 1.82 1ndfA1 LYS 52 HD3 0.15 -0.05 0.01 -0.04 1.68 1.74 1ndfA1 LYS 52 HE2 0.09 -0.00 -0.02 -0.04 2.99 3.01 1ndfA1 LYS 52 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.99 1ndfA1 ALA 53 H 0.18 0.56 -0.12 -0.55 8.40 8.47 1ndfA1 ALA 53 HA 0.23 0.00 0.55 -0.75 4.34 4.37 1ndfA1 ALA 53 HB3 0.46 0.00 0.14 -0.04 1.41 1.97 1ndfA1 LEU 54 H 0.10 0.35 -0.39 -0.55 8.37 7.88 1ndfA1 LEU 54 HA 0.11 0.09 0.52 -0.75 4.35 4.33 1ndfA1 LEU 54 HB2 0.04 0.15 0.10 -0.04 1.64 1.89 1ndfA1 LEU 54 HB3 0.10 -0.13 -0.09 -0.04 1.64 1.47 1ndfA1 LEU 54 HG -0.54 0.19 -0.08 -0.04 1.64 1.17 1ndfA1 LEU 54 HD13 -0.80 -0.05 -0.15 -0.04 0.93 -0.11 1ndfA1 LEU 54 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.78 1ndfA1 GLN 55 H 0.20 0.34 -0.18 -0.55 8.47 8.28 1ndfA1 GLN 55 HA -0.03 -0.04 0.28 -0.75 4.36 3.82 1ndfA1 GLN 55 HB2 -0.12 0.05 0.16 -0.04 2.15 2.19 1ndfA1 GLN 55 HB3 -0.03 0.07 0.09 -0.04 2.02 2.10 1ndfA1 GLN 55 HG2 -0.18 0.01 -0.16 -0.04 2.40 2.02 1ndfA1 GLN 55 HG3 -0.54 -0.05 0.03 -0.04 2.39 1.78 1ndfA1 GLN 55 HE21 -0.13 -0.02 -0.01 -0.04 6.97 6.76 1ndfA1 GLN 55 HE22 -0.13 0.01 -0.05 -0.04 7.69 7.49 1ndfA1 PRO 56 HA 0.03 0.12 0.52 -0.51 4.44 4.59 1ndfA1 PRO 56 HB2 0.07 -0.02 -0.12 -0.04 2.28 2.17 1ndfA1 PRO 56 HB3 0.04 -0.04 -0.17 -0.04 2.02 1.82 1ndfA1 PRO 56 HG2 0.10 0.17 -0.30 -0.04 2.03 1.96 1ndfA1 PRO 56 HG3 0.10 -0.17 -0.49 -0.04 2.03 1.42 1ndfA1 PRO 56 HD2 0.11 0.16 -0.63 -0.04 3.68 3.28 1ndfA1 PRO 56 HD3 0.06 -0.00 -0.09 -0.04 3.65 3.57 1ndfA1 ILE 57 H 0.09 0.52 -0.37 -0.55 8.25 7.95 1ndfA1 ILE 57 HA 0.08 0.24 0.98 -0.75 4.18 4.73 1ndfA1 ILE 57 HB 0.07 -0.05 0.02 -0.04 1.89 1.89 1ndfA1 ILE 57 HG12 0.11 0.10 -0.02 -0.04 1.49 1.65 1ndfA1 ILE 57 HG13 0.10 -0.01 -0.12 -0.04 1.21 1.13 1ndfA1 ILE 57 HG23 0.09 -0.01 -0.49 -0.04 0.93 0.47 1ndfA1 ILE 57 HD13 0.12 -0.03 -0.10 -0.04 0.88 0.83 1ndfA1 VAL 58 H 0.10 0.39 -0.00 -0.55 8.24 8.17 1ndfA1 VAL 58 HA 0.07 0.17 0.88 -0.75 4.13 4.49 1ndfA1 VAL 58 HB 0.10 -0.20 0.05 -0.04 2.12 2.02 1ndfA1 VAL 58 HG13 0.08 0.01 -0.17 -0.04 0.97 0.85 1ndfA1 VAL 58 HG23 0.22 0.09 -0.23 -0.04 0.95 0.98 1ndfA1 SER 59 H 0.07 0.05 0.12 -0.55 8.46 8.15 1ndfA1 SER 59 HA 0.05 0.25 0.48 -0.75 4.49 4.52 1ndfA1 SER 59 HB2 0.04 -0.01 0.18 -0.04 3.95 4.12 1ndfA1 SER 59 HB3 0.04 0.17 0.13 -0.04 3.93 4.23 1ndfA1 GLU 60 H 0.04 0.22 0.19 -0.55 8.60 8.50 1ndfA1 GLU 60 HA 0.07 0.17 0.42 -0.75 4.29 4.19 1ndfA1 GLU 60 HB2 0.04 -0.05 0.12 -0.04 2.09 2.16 1ndfA1 GLU 60 HB3 0.03 0.04 0.06 -0.04 1.99 2.08 1ndfA1 GLU 60 HG2 -0.04 0.08 0.07 -0.04 2.34 2.41 1ndfA1 GLU 60 HG3 0.01 -0.01 0.14 -0.04 2.34 2.44 1ndfA1 GLU 61 H 0.07 0.10 -0.13 -0.55 8.60 8.09 1ndfA1 GLU 61 HA 0.09 0.12 0.42 -0.75 4.29 4.17 1ndfA1 GLU 61 HB2 0.04 -0.03 0.10 -0.04 2.09 2.15 1ndfA1 GLU 61 HB3 0.04 0.05 -0.08 -0.04 1.99 1.96 1ndfA1 GLU 61 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 1ndfA1 GLU 61 HG3 0.04 0.03 0.04 -0.04 2.34 2.41 1ndfA1 GLU 62 H 0.09 0.07 -0.24 -0.55 8.60 7.96 1ndfA1 GLU 62 HA 0.08 0.05 0.45 -0.75 4.29 4.11 1ndfA1 GLU 62 HB2 0.10 0.09 0.08 -0.04 2.09 2.32 1ndfA1 GLU 62 HB3 0.07 -0.03 0.03 -0.04 1.99 2.02 1ndfA1 GLU 62 HG2 0.02 0.03 0.03 -0.04 2.34 2.39 1ndfA1 GLU 62 HG3 0.04 -0.08 0.06 -0.04 2.34 2.32 1ndfA1 TRP 63 H 0.27 0.65 -0.26 -0.55 7.97 8.08 1ndfA1 TRP 63 HA -0.03 0.01 0.32 -0.75 4.62 4.16 1ndfA1 TRP 63 HB2 -0.02 0.14 -0.04 -0.04 3.23 3.28 1ndfA1 TRP 63 HB3 -0.01 0.08 0.05 -0.04 3.23 3.31 1ndfA1 TRP 63 HD1 -0.07 -0.00 -0.19 -0.04 7.22 6.92 1ndfA1 TRP 63 HE1 -0.08 0.43 0.07 -0.04 10.20 10.58 1ndfA1 TRP 63 HE3 -0.02 0.04 -0.34 -0.04 7.59 7.23 1ndfA1 TRP 63 HZ2 -0.04 0.00 -0.08 -0.04 7.44 7.28 1ndfA1 TRP 63 HZ3 -0.02 -0.01 -0.05 -0.04 7.13 7.02 1ndfA1 TRP 63 HH2 -0.03 0.00 -0.03 -0.04 7.19 7.10 1ndfA1 ALA 64 H 0.28 0.49 -0.21 -0.55 8.40 8.42 1ndfA1 ALA 64 HA 0.18 0.04 0.44 -0.75 4.34 4.25 1ndfA1 ALA 64 HB3 0.16 0.03 0.11 -0.04 1.41 1.67 1ndfA1 HIS 65 H 0.13 0.53 -0.11 -0.55 8.41 8.42 1ndfA1 HIS 65 HA -0.05 0.03 0.43 -0.75 4.63 4.29 1ndfA1 HIS 65 HB2 -0.01 0.04 0.14 -0.04 3.26 3.39 1ndfA1 HIS 65 HB3 -0.03 0.07 0.18 -0.04 3.20 3.38 1ndfA1 HIS 65 HD2 -0.04 -0.05 -0.09 -0.04 6.97 6.75 1ndfA1 HIS 65 HE1 -0.03 0.03 -0.01 -0.04 7.75 7.69 1ndfA1 THR 66 H -0.10 0.61 -0.17 -0.55 8.28 8.07 1ndfA1 THR 66 HA -0.26 -0.05 0.43 -0.75 4.39 3.76 1ndfA1 THR 66 HB -0.42 0.16 0.11 -0.04 4.32 4.13 1ndfA1 THR 66 HG23 -0.27 -0.01 -0.08 -0.04 1.22 0.82 1ndfA1 LYS 67 H -0.51 0.55 -0.25 -0.55 8.42 7.66 1ndfA1 LYS 67 HA -0.54 -0.00 0.41 -0.75 4.32 3.43 1ndfA1 LYS 67 HB2 -1.22 0.06 0.13 -0.04 1.87 0.80 1ndfA1 LYS 67 HB3 -0.34 0.20 0.20 -0.04 1.79 1.81 1ndfA1 LYS 67 HG2 -0.11 -0.01 -0.01 -0.04 1.46 1.29 1ndfA1 LYS 67 HG3 -0.18 -0.03 -0.21 -0.04 1.46 1.00 1ndfA1 LYS 67 HD2 -0.30 -0.06 0.08 -0.04 1.69 1.37 1ndfA1 LYS 67 HD3 -0.43 0.02 0.02 -0.04 1.68 1.25 1ndfA1 LYS 67 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 1ndfA1 LYS 67 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1ndfA1 GLN 68 H -0.25 0.45 -0.24 -0.55 8.47 7.88 1ndfA1 GLN 68 HA -0.13 0.02 0.44 -0.75 4.36 3.95 1ndfA1 GLN 68 HB2 -0.25 0.18 0.20 -0.04 2.15 2.24 1ndfA1 GLN 68 HB3 -0.12 -0.06 0.03 -0.04 2.02 1.83 1ndfA1 GLN 68 HG2 -0.06 -0.04 0.04 -0.04 2.40 2.29 1ndfA1 GLN 68 HG3 -0.09 0.25 0.11 -0.04 2.39 2.61 1ndfA1 GLN 68 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1ndfA1 GLN 68 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 1ndfA1 LEU 69 H -0.33 0.48 -0.03 -0.55 8.37 7.95 1ndfA1 LEU 69 HA -0.16 -0.00 0.41 -0.75 4.35 3.85 1ndfA1 LEU 69 HB2 -0.26 0.12 0.13 -0.04 1.64 1.60 1ndfA1 LEU 69 HB3 -0.22 -0.13 -0.01 -0.04 1.64 1.24 1ndfA1 LEU 69 HG -0.66 0.28 0.05 -0.04 1.64 1.27 1ndfA1 LEU 69 HD13 -0.10 -0.03 -0.13 -0.04 0.93 0.63 1ndfA1 LEU 69 HD23 -0.20 -0.02 -0.02 -0.04 0.89 0.60 1ndfA1 VAL 70 H -0.21 0.69 -0.19 -0.55 8.24 7.98 1ndfA1 VAL 70 HA -0.06 -0.05 0.40 -0.75 4.13 3.67 1ndfA1 VAL 70 HB -0.20 0.15 0.15 -0.04 2.12 2.18 1ndfA1 VAL 70 HG13 -0.06 -0.01 -0.17 -0.04 0.97 0.68 1ndfA1 VAL 70 HG23 -0.12 0.02 0.02 -0.04 0.95 0.82 1ndfA1 ASP 71 H -0.12 0.55 -0.13 -0.55 8.40 8.16 1ndfA1 ASP 71 HA -0.05 0.00 0.37 -0.75 4.63 4.20 1ndfA1 ASP 71 HB2 -0.07 0.10 0.18 -0.04 2.71 2.87 1ndfA1 ASP 71 HB3 -0.05 -0.05 0.00 -0.04 2.70 2.56 1ndfA1 GLU 72 H -0.06 0.55 -0.11 -0.55 8.60 8.43 1ndfA1 GLU 72 HA -0.04 0.03 0.45 -0.75 4.29 3.98 1ndfA1 GLU 72 HB2 -0.05 0.03 0.12 -0.04 2.09 2.15 1ndfA1 GLU 72 HB3 -0.04 0.07 0.20 -0.04 1.99 2.18 1ndfA1 GLU 72 HG2 -0.02 -0.03 -0.00 -0.04 2.34 2.25 1ndfA1 GLU 72 HG3 -0.01 -0.05 -0.19 -0.04 2.34 2.05 1ndfA1 PHE 73 H 0.07 0.81 0.02 -0.55 8.34 8.69 1ndfA1 PHE 73 HA -0.10 -0.11 0.42 -0.75 4.62 4.08 1ndfA1 PHE 73 HB2 -0.18 0.01 0.15 -0.04 3.15 3.09 1ndfA1 PHE 73 HB3 -0.16 0.15 0.15 -0.04 3.06 3.17 1ndfA1 PHE 73 HD2 -0.16 0.02 -0.00 -0.04 7.28 7.10 1ndfA1 PHE 73 HE2 -0.13 0.05 -0.04 -0.04 7.38 7.22 1ndfA1 PHE 73 HZ -0.04 0.08 -0.03 -0.04 7.32 7.29 1ndfA1 GLN 74 H -0.02 0.50 -0.34 -0.55 8.47 8.06 1ndfA1 GLN 74 HA -0.31 0.04 0.93 -0.75 4.36 4.27 1ndfA1 GLN 74 HB2 -0.10 -0.11 0.08 -0.04 2.15 1.98 1ndfA1 GLN 74 HB3 -0.06 -0.05 -0.05 -0.04 2.02 1.82 1ndfA1 GLN 74 HG2 -0.02 0.39 0.05 -0.04 2.40 2.78 1ndfA1 GLN 74 HG3 -0.05 0.04 -0.17 -0.04 2.39 2.17 1ndfA1 GLN 74 HE21 -0.04 -0.03 -0.05 -0.04 6.97 6.80 1ndfA1 GLN 74 HE22 -0.04 0.06 -0.15 -0.04 7.69 7.52 1ndfA1 THR 75 H -0.09 0.43 -0.19 -0.55 8.28 7.89 1ndfA1 THR 75 HA -0.06 -0.00 0.41 -0.75 4.39 3.98 1ndfA1 THR 75 HB -0.05 0.11 0.20 -0.04 4.32 4.54 1ndfA1 THR 75 HG23 -0.06 0.04 -0.11 -0.04 1.22 1.05 1ndfA1 SER 76 H -0.05 0.09 0.19 -0.55 8.46 8.15 1ndfA1 SER 76 HA -0.06 0.00 0.46 -0.75 4.49 4.14 1ndfA1 SER 76 HB2 -0.04 0.01 0.18 -0.04 3.95 4.06 1ndfA1 SER 76 HB3 -0.04 0.00 0.15 -0.04 3.93 4.01 1ndfA1 GLY 77 H -0.06 0.09 0.22 -0.55 8.43 8.13 1ndfA1 GLY 77 HA2 -0.05 0.00 0.36 -0.51 4.01 3.81 1ndfA1 GLY 77 HA3 -0.04 0.09 0.51 -0.51 4.01 4.06 1ndfA1 GLY 78 H -0.09 0.41 -0.16 -0.55 8.43 8.05 1ndfA1 GLY 78 HA2 -0.07 0.16 0.61 -0.51 4.01 4.20 1ndfA1 GLY 78 HA3 -0.11 0.10 0.29 -0.51 4.01 3.79 1ndfA1 VAL 79 H -0.10 0.17 0.18 -0.55 8.24 7.93 1ndfA1 VAL 79 HA -0.07 0.13 0.47 -0.75 4.13 3.90 1ndfA1 VAL 79 HB -0.03 -0.04 0.20 -0.04 2.12 2.21 1ndfA1 VAL 79 HG13 0.06 0.01 -0.06 -0.04 0.97 0.94 1ndfA1 VAL 79 HG23 -0.00 0.01 0.08 -0.04 0.95 1.01 1ndfA1 GLY 80 H -0.68 0.52 0.21 -0.55 8.43 7.94 1ndfA1 GLY 80 HA2 -0.79 0.02 0.44 -0.51 4.01 3.17 1ndfA1 GLY 80 HA3 -1.46 0.14 0.31 -0.51 4.01 2.49 1ndfA1 GLU 81 H -0.28 0.21 -0.31 -0.55 8.60 7.67 1ndfA1 GLU 81 HA -0.14 0.01 0.41 -0.75 4.29 3.82 1ndfA1 GLU 81 HB2 -0.13 0.07 0.05 -0.04 2.09 2.04 1ndfA1 GLU 81 HB3 -0.11 0.16 0.03 -0.04 1.99 2.02 1ndfA1 GLU 81 HG2 -0.07 0.04 -0.13 -0.04 2.34 2.14 1ndfA1 GLU 81 HG3 -0.07 -0.01 0.07 -0.04 2.34 2.28 1ndfA1 ARG 82 H -0.12 0.37 -0.27 -0.55 8.46 7.89 1ndfA1 ARG 82 HA -0.05 0.03 0.47 -0.75 4.34 4.04 1ndfA1 ARG 82 HB2 -0.05 0.16 0.17 -0.04 1.90 2.13 1ndfA1 ARG 82 HB3 -0.02 0.00 -0.02 -0.04 1.80 1.72 1ndfA1 ARG 82 HG2 -0.03 -0.05 0.02 -0.04 1.67 1.56 1ndfA1 ARG 82 HG3 -0.05 0.11 0.00 -0.04 1.67 1.69 1ndfA1 ARG 82 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.16 1ndfA1 ARG 82 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.12 1ndfA1 LEU 83 H -0.08 0.40 -0.11 -0.55 8.37 8.03 1ndfA1 LEU 83 HA 0.03 0.08 0.48 -0.75 4.35 4.18 1ndfA1 LEU 83 HB2 0.02 0.04 0.17 -0.04 1.64 1.82 1ndfA1 LEU 83 HB3 0.09 0.01 0.08 -0.04 1.64 1.78 1ndfA1 LEU 83 HG 0.01 0.20 0.06 -0.04 1.64 1.87 1ndfA1 LEU 83 HD13 0.26 0.01 -0.02 -0.04 0.93 1.13 1ndfA1 LEU 83 HD23 0.06 0.00 -0.10 -0.04 0.89 0.81 1ndfA1 GLN 84 H -0.07 0.65 -0.07 -0.55 8.47 8.44 1ndfA1 GLN 84 HA 0.00 0.02 0.41 -0.75 4.36 4.03 1ndfA1 GLN 84 HB2 -0.02 -0.02 0.12 -0.04 2.15 2.18 1ndfA1 GLN 84 HB3 -0.06 0.13 0.22 -0.04 2.02 2.26 1ndfA1 GLN 84 HG2 -0.03 -0.10 0.03 -0.04 2.40 2.26 1ndfA1 GLN 84 HG3 -0.05 0.02 -0.20 -0.04 2.39 2.12 1ndfA1 GLN 84 HE21 -0.07 0.57 -0.06 -0.04 6.97 7.37 1ndfA1 GLN 84 HE22 -0.05 -0.05 -0.05 -0.04 7.69 7.50 1ndfA1 LYS 85 H -0.05 0.53 -0.16 -0.55 8.42 8.19 1ndfA1 LYS 85 HA -0.05 -0.01 0.41 -0.75 4.32 3.92 1ndfA1 LYS 85 HB2 -0.03 0.15 0.14 -0.04 1.87 2.09 1ndfA1 LYS 85 HB3 -0.03 -0.04 0.05 -0.04 1.79 1.74 1ndfA1 LYS 85 HG2 -0.05 0.40 0.16 -0.04 1.46 1.93 1ndfA1 LYS 85 HG3 -0.04 -0.05 0.03 -0.04 1.46 1.36 1ndfA1 LYS 85 HD2 -0.04 -0.00 0.04 -0.04 1.69 1.65 1ndfA1 LYS 85 HD3 -0.05 -0.05 -0.01 -0.04 1.68 1.54 1ndfA1 LYS 85 HE2 -0.05 -0.00 0.04 -0.04 2.99 2.93 1ndfA1 LYS 85 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.91 1ndfA1 GLY 86 H -0.01 0.37 -0.39 -0.55 8.43 7.85 1ndfA1 GLY 86 HA2 0.00 0.01 0.43 -0.51 4.01 3.95 1ndfA1 GLY 86 HA3 0.03 0.09 0.32 -0.51 4.01 3.95 1ndfA1 LEU 87 H -0.04 0.48 -0.13 -0.55 8.37 8.13 1ndfA1 LEU 87 HA -0.11 0.03 0.47 -0.75 4.35 3.98 1ndfA1 LEU 87 HB2 -0.22 0.14 0.16 -0.04 1.64 1.69 1ndfA1 LEU 87 HB3 -0.63 -0.05 -0.00 -0.04 1.64 0.91 1ndfA1 LEU 87 HG 0.01 0.15 -0.03 -0.04 1.64 1.74 1ndfA1 LEU 87 HD13 -0.11 -0.03 -0.10 -0.04 0.93 0.65 1ndfA1 LEU 87 HD23 0.10 0.01 -0.10 -0.04 0.89 0.85 1ndfA1 GLU 88 H -0.12 0.51 -0.12 -0.55 8.60 8.33 1ndfA1 GLU 88 HA -0.16 0.02 0.47 -0.75 4.29 3.87 1ndfA1 GLU 88 HB2 -0.07 0.09 0.14 -0.04 2.09 2.21 1ndfA1 GLU 88 HB3 -0.07 -0.03 0.08 -0.04 1.99 1.92 1ndfA1 GLU 88 HG2 -0.15 -0.03 0.02 -0.04 2.34 2.14 1ndfA1 GLU 88 HG3 -0.11 0.45 0.08 -0.04 2.34 2.73 1ndfA1 ARG 89 H -0.06 0.51 -0.23 -0.55 8.46 8.14 1ndfA1 ARG 89 HA -0.03 0.02 0.45 -0.75 4.34 4.02 1ndfA1 ARG 89 HB2 -0.02 0.16 0.17 -0.04 1.90 2.17 1ndfA1 ARG 89 HB3 -0.02 -0.05 0.02 -0.04 1.80 1.71 1ndfA1 ARG 89 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.57 1ndfA1 ARG 89 HG3 -0.02 0.22 0.05 -0.04 1.67 1.88 1ndfA1 ARG 89 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1ndfA1 ARG 89 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.09 1ndfA1 ARG 90 H -0.06 0.42 -0.22 -0.55 8.46 8.05 1ndfA1 ARG 90 HA -0.04 0.02 0.38 -0.75 4.34 3.94 1ndfA1 ARG 90 HB2 -0.06 0.10 0.16 -0.04 1.90 2.06 1ndfA1 ARG 90 HB3 -0.08 0.10 0.18 -0.04 1.80 1.96 1ndfA1 ARG 90 HG2 -0.09 -0.07 -0.07 -0.04 1.67 1.40 1ndfA1 ARG 90 HG3 -0.19 -0.03 0.03 -0.04 1.67 1.45 1ndfA1 ARG 90 HD2 -0.49 -0.02 -0.00 -0.04 3.22 2.66 1ndfA1 ARG 90 HD3 -0.24 -0.02 0.03 -0.04 3.22 2.94 1ndfA1 ALA 91 H -0.07 0.54 -0.14 -0.55 8.40 8.18 1ndfA1 ALA 91 HA 0.14 -0.06 0.40 -0.75 4.34 4.06 1ndfA1 ALA 91 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1ndfA1 LYS 92 H -0.02 0.29 -0.42 -0.55 8.42 7.72 1ndfA1 LYS 92 HA 0.01 0.08 0.56 -0.75 4.32 4.20 1ndfA1 LYS 92 HB2 -0.01 0.11 0.14 -0.04 1.87 2.07 1ndfA1 LYS 92 HB3 -0.01 -0.08 0.08 -0.04 1.79 1.74 1ndfA1 LYS 92 HG2 -0.01 -0.04 0.00 -0.04 1.46 1.38 1ndfA1 LYS 92 HG3 -0.02 0.21 0.07 -0.04 1.46 1.67 1ndfA1 LYS 92 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.66 1ndfA1 LYS 92 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.57 1ndfA1 LYS 92 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1ndfA1 LYS 92 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 1ndfA1 LYS 93 H -0.01 0.33 -0.27 -0.55 8.42 7.92 1ndfA1 LYS 93 HA -0.00 0.19 0.96 -0.75 4.32 4.71 1ndfA1 LYS 93 HB2 -0.01 -0.08 0.16 -0.04 1.87 1.90 1ndfA1 LYS 93 HB3 -0.01 -0.04 -0.01 -0.04 1.79 1.68 1ndfA1 LYS 93 HG2 -0.02 0.27 0.13 -0.04 1.46 1.79 1ndfA1 LYS 93 HG3 -0.03 -0.04 -0.09 -0.04 1.46 1.26 1ndfA1 LYS 93 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.56 1ndfA1 LYS 93 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 1ndfA1 LYS 93 HE2 -0.02 -0.00 -0.19 -0.04 2.99 2.73 1ndfA1 LYS 93 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.85 1ndfA1 MET 94 H 0.01 0.38 -0.26 -0.55 8.47 8.05 1ndfA1 MET 94 HA -0.01 0.11 0.78 -0.75 4.52 4.64 1ndfA1 MET 94 HB2 0.01 0.04 -0.19 -0.04 2.15 1.96 1ndfA1 MET 94 HB3 -0.04 -0.15 -0.09 -0.04 2.03 1.71 1ndfA1 MET 94 HG2 -0.05 0.06 -0.10 -0.04 2.63 2.50 1ndfA1 MET 94 HG3 -0.05 0.07 -0.30 -0.04 2.56 2.24 1ndfA1 MET 94 HE3 -0.13 -0.03 -0.01 -0.04 2.10 1.89 1ndfA1 GLU 95 H 0.01 0.11 0.09 -0.55 8.60 8.26 1ndfA1 GLU 95 HA 0.09 0.14 0.43 -0.75 4.29 4.19 1ndfA1 GLU 95 HB2 0.02 -0.07 0.11 -0.04 2.09 2.12 1ndfA1 GLU 95 HB3 0.19 0.02 -0.02 -0.04 1.99 2.15 1ndfA1 GLU 95 HG2 0.11 0.05 0.02 -0.04 2.34 2.48 1ndfA1 GLU 95 HG3 0.05 -0.01 0.04 -0.04 2.34 2.37 1ndfA1 ASN 96 H -0.03 0.10 -0.20 -0.55 8.53 7.86 1ndfA1 ASN 96 HA -0.04 0.17 0.70 -0.75 4.76 4.84 1ndfA1 ASN 96 HB2 -0.12 0.29 -0.11 -0.04 2.88 2.90 1ndfA1 ASN 96 HB3 -0.13 -0.10 0.10 -0.04 2.79 2.61 1ndfA1 ASN 96 HD21 -0.21 -0.11 -0.17 -0.04 7.03 6.50 1ndfA1 ASN 96 HD22 -0.13 0.44 -0.12 -0.04 7.74 7.88 1ndfA1 TRP 97 H 0.12 0.32 0.03 -0.55 7.97 7.89 1ndfA1 TRP 97 HA -0.20 0.11 0.22 -0.75 4.62 4.00 1ndfA1 TRP 97 HB2 -0.15 -0.01 -0.02 -0.04 3.23 3.01 1ndfA1 TRP 97 HB3 -0.10 0.08 -0.06 -0.04 3.23 3.11 1ndfA1 TRP 97 HD1 -0.09 0.23 -0.06 -0.04 7.22 7.27 1ndfA1 TRP 97 HE1 -0.13 0.44 -0.37 -0.04 10.20 10.10 1ndfA1 TRP 97 HE3 0.07 -0.00 -0.31 -0.04 7.59 7.31 1ndfA1 TRP 97 HZ2 -0.03 0.05 -0.07 -0.04 7.44 7.34 1ndfA1 TRP 97 HZ3 0.48 -0.05 -0.03 -0.04 7.13 7.49 1ndfA1 TRP 97 HH2 0.17 0.02 -0.27 -0.04 7.19 7.07 1ndfA1 LEU 98 H -0.79 0.04 -0.39 -0.55 8.37 6.69 1ndfA1 LEU 98 HA -0.22 0.20 0.75 -0.75 4.35 4.33 1ndfA1 LEU 98 HB2 -2.19 0.05 -0.05 -0.04 1.64 -0.59 1ndfA1 LEU 98 HB3 -0.86 0.02 0.00 -0.04 1.64 0.76 1ndfA1 LEU 98 HG -0.19 -0.03 -0.20 -0.04 1.64 1.19 1ndfA1 LEU 98 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 1ndfA1 LEU 98 HD23 -0.54 0.01 -0.01 -0.04 0.89 0.30 1ndfA1 SER 99 H -0.23 0.16 -0.11 -0.55 8.46 7.74 1ndfA1 SER 99 HA 0.02 0.05 0.33 -0.75 4.49 4.13 1ndfA1 SER 99 HB2 -0.08 0.03 0.14 -0.04 3.95 4.00 1ndfA1 SER 99 HB3 -0.02 0.06 -0.02 -0.04 3.93 3.90 1ndfA1 GLU 100 H -0.05 0.19 -0.07 -0.55 8.60 8.12 1ndfA1 GLU 100 HA 0.06 0.09 0.43 -0.75 4.29 4.11 1ndfA1 GLU 100 HB2 -0.04 0.02 0.10 -0.04 2.09 2.13 1ndfA1 GLU 100 HB3 -0.09 0.02 0.03 -0.04 1.99 1.92 1ndfA1 GLU 100 HG2 0.09 -0.00 -0.11 -0.04 2.34 2.27 1ndfA1 GLU 100 HG3 0.04 0.01 0.05 -0.04 2.34 2.39 1ndfA1 TRP 101 H 0.15 0.15 -0.22 -0.55 7.97 7.51 1ndfA1 TRP 101 HA 0.05 0.04 0.40 -0.75 4.62 4.36 1ndfA1 TRP 101 HB2 0.11 0.11 0.14 -0.04 3.23 3.55 1ndfA1 TRP 101 HB3 0.13 -0.03 -0.05 -0.04 3.23 3.24 1ndfA1 TRP 101 HD1 0.06 -0.02 -0.05 -0.04 7.22 7.16 1ndfA1 TRP 101 HE1 0.06 0.02 -0.04 -0.04 10.20 10.20 1ndfA1 TRP 101 HE3 0.40 -0.04 0.02 -0.04 7.59 7.93 1ndfA1 TRP 101 HZ2 0.08 0.03 -0.12 -0.04 7.44 7.38 1ndfA1 TRP 101 HZ3 0.32 -0.06 0.01 -0.04 7.13 7.36 1ndfA1 TRP 101 HH2 0.09 -0.02 -0.06 -0.04 7.19 7.15 1ndfA1 TRP 102 H 0.38 0.68 -0.08 -0.55 7.97 8.41 1ndfA1 TRP 102 HA 0.02 -0.00 0.46 -0.75 4.62 4.34 1ndfA1 TRP 102 HB2 -0.03 -0.04 0.05 -0.04 3.23 3.17 1ndfA1 TRP 102 HB3 -0.00 0.10 0.08 -0.04 3.23 3.37 1ndfA1 TRP 102 HD1 0.06 0.06 -0.10 -0.04 7.22 7.20 1ndfA1 TRP 102 HE1 0.10 0.05 -0.08 -0.04 10.20 10.22 1ndfA1 TRP 102 HE3 -0.02 -0.01 -0.01 -0.04 7.59 7.51 1ndfA1 TRP 102 HZ2 -0.11 0.04 -0.07 -0.04 7.44 7.26 1ndfA1 TRP 102 HZ3 -0.03 -0.01 -0.06 -0.04 7.13 6.99 1ndfA1 TRP 102 HH2 -0.07 0.02 -0.07 -0.04 7.19 7.03 1ndfA1 LEU 103 H 0.19 0.62 -0.01 -0.55 8.37 8.62 1ndfA1 LEU 103 HA 0.07 0.05 0.37 -0.75 4.35 4.08 1ndfA1 LEU 103 HB2 0.12 0.04 0.11 -0.04 1.64 1.87 1ndfA1 LEU 103 HB3 0.09 0.06 0.15 -0.04 1.64 1.90 1ndfA1 LEU 103 HG 0.06 -0.06 -0.22 -0.04 1.64 1.37 1ndfA1 LEU 103 HD13 0.09 0.00 0.04 -0.04 0.93 1.02 1ndfA1 LEU 103 HD23 0.05 -0.00 -0.04 -0.04 0.89 0.85 1ndfA1 LYS 104 H 0.06 0.52 -0.22 -0.55 8.42 8.23 1ndfA1 LYS 104 HA 0.01 -0.03 0.48 -0.75 4.32 4.03 1ndfA1 LYS 104 HB2 0.08 0.03 0.09 -0.04 1.87 2.04 1ndfA1 LYS 104 HB3 0.10 0.07 0.15 -0.04 1.79 2.06 1ndfA1 LYS 104 HG2 0.00 -0.00 -0.25 -0.04 1.46 1.17 1ndfA1 LYS 104 HG3 0.03 -0.01 -0.03 -0.04 1.46 1.40 1ndfA1 LYS 104 HD2 0.05 -0.01 -0.06 -0.04 1.69 1.62 1ndfA1 LYS 104 HD3 0.11 -0.01 -0.05 -0.04 1.68 1.69 1ndfA1 LYS 104 HE2 0.16 0.03 0.01 -0.04 2.99 3.15 1ndfA1 LYS 104 HE3 0.01 0.00 -0.07 -0.04 2.99 2.89 1ndfA1 THR 105 H -0.08 0.63 -0.01 -0.55 8.28 8.28 1ndfA1 THR 105 HA -0.15 0.03 0.39 -0.75 4.39 3.90 1ndfA1 THR 105 HB -0.18 0.03 0.16 -0.04 4.32 4.29 1ndfA1 THR 105 HG23 -0.17 -0.02 -0.14 -0.04 1.22 0.85 1ndfA1 ALA 106 H -0.78 0.72 0.01 -0.55 8.40 7.80 1ndfA1 ALA 106 HA -0.92 0.07 0.52 -0.75 4.34 3.25 1ndfA1 ALA 106 HB3 -2.24 -0.01 0.04 -0.04 1.41 -0.85 1ndfA1 TYR 107 H -0.35 0.26 -0.28 -0.55 8.29 7.37 1ndfA1 TYR 107 HA -0.07 0.25 1.10 -0.75 4.56 5.09 1ndfA1 TYR 107 HB2 -0.11 0.08 0.13 -0.04 3.06 3.12 1ndfA1 TYR 107 HB3 -0.04 -0.08 -0.05 -0.04 2.98 2.77 1ndfA1 TYR 107 HD2 -0.18 0.01 -0.06 -0.04 7.15 6.89 1ndfA1 TYR 107 HE2 -0.32 -0.02 -0.11 -0.04 6.85 6.36 1ndfA1 LEU 108 H 0.05 0.53 0.27 -0.55 8.37 8.67 1ndfA1 LEU 108 HA 0.05 0.01 0.37 -0.75 4.35 4.02 1ndfA1 LEU 108 HB2 0.02 -0.03 0.15 -0.04 1.64 1.73 1ndfA1 LEU 108 HB3 0.02 0.09 0.05 -0.04 1.64 1.76 1ndfA1 LEU 108 HG 0.06 0.12 -0.06 -0.04 1.64 1.71 1ndfA1 LEU 108 HD13 0.03 0.03 -0.08 -0.04 0.93 0.87 1ndfA1 LEU 108 HD23 0.05 -0.02 -0.30 -0.04 0.89 0.57 1ndfA1 GLN 109 H -0.02 0.58 -0.14 -0.55 8.47 8.34 1ndfA1 GLN 109 HA 0.00 0.13 0.77 -0.75 4.36 4.51 1ndfA1 GLN 109 HB2 -0.04 0.16 0.04 -0.04 2.15 2.26 1ndfA1 GLN 109 HB3 -0.01 -0.08 0.10 -0.04 2.02 1.99 1ndfA1 GLN 109 HG2 -0.00 0.01 -0.05 -0.04 2.40 2.31 1ndfA1 GLN 109 HG3 -0.01 -0.04 -0.10 -0.04 2.39 2.20 1ndfA1 GLN 109 HE21 -0.05 -0.06 -0.07 -0.04 6.97 6.75 1ndfA1 GLN 109 HE22 -0.05 0.10 -0.06 -0.04 7.69 7.63 1ndfA1 PHE 110 H 0.10 0.35 -0.48 -0.55 8.34 7.75 1ndfA1 PHE 110 HA -0.11 -0.03 0.56 -0.75 4.62 4.28 1ndfA1 PHE 110 HB2 -0.18 0.10 -0.07 -0.04 3.15 2.96 1ndfA1 PHE 110 HB3 -0.08 0.12 0.16 -0.04 3.06 3.21 1ndfA1 PHE 110 HD2 -0.08 -0.01 0.01 -0.04 7.28 7.16 1ndfA1 PHE 110 HE2 -0.06 0.04 -0.10 -0.04 7.38 7.23 1ndfA1 PHE 110 HZ -0.10 0.02 -0.02 -0.04 7.32 7.17 1ndfA1 ARG 111 H -0.16 0.12 0.18 -0.55 8.46 8.05 1ndfA1 ARG 111 HA -0.28 0.24 0.67 -0.75 4.34 4.22 1ndfA1 ARG 111 HB2 -0.15 -0.03 0.07 -0.04 1.90 1.74 1ndfA1 ARG 111 HB3 -0.19 -0.23 0.13 -0.04 1.80 1.47 1ndfA1 ARG 111 HG2 -0.04 0.25 0.04 -0.04 1.67 1.88 1ndfA1 ARG 111 HG3 0.00 -0.05 0.02 -0.04 1.67 1.60 1ndfA1 ARG 111 HD2 -0.08 0.05 -0.42 -0.04 3.22 2.73 1ndfA1 ARG 111 HD3 -0.02 0.19 -0.12 -0.04 3.22 3.23 1ndfA1 GLN 112 H -1.20 0.09 -0.16 -0.55 8.47 6.66 1ndfA1 GLN 112 HA -0.59 -0.03 0.50 -0.75 4.36 3.48 1ndfA1 GLN 112 HB2 -1.26 0.09 -0.04 -0.04 2.15 0.90 1ndfA1 GLN 112 HB3 -0.58 0.07 0.07 -0.04 2.02 1.54 1ndfA1 GLN 112 HG2 -0.55 -0.10 0.03 -0.04 2.40 1.74 1ndfA1 GLN 112 HG3 -0.36 0.08 0.01 -0.04 2.39 2.07 1ndfA1 GLN 112 HE21 -0.11 -0.04 -0.00 -0.04 6.97 6.77 1ndfA1 GLN 112 HE22 -0.12 0.01 -0.01 -0.04 7.69 7.53 1ndfA1 PRO 113 HA -0.11 0.18 0.24 -0.51 4.44 4.24 1ndfA1 PRO 113 HB2 0.07 0.08 0.01 -0.04 2.28 2.40 1ndfA1 PRO 113 HB3 -0.09 0.30 -0.09 -0.04 2.02 2.09 1ndfA1 PRO 113 HG2 0.09 0.02 0.03 -0.04 2.03 2.13 1ndfA1 PRO 113 HG3 -0.01 -0.13 -0.33 -0.04 2.03 1.51 1ndfA1 PRO 113 HD2 0.01 0.13 0.16 -0.04 3.68 3.93 1ndfA1 PRO 113 HD3 -0.14 0.01 0.22 -0.04 3.65 3.69 1ndfA1 VAL 114 H -0.08 0.21 0.11 -0.55 8.24 7.93 1ndfA1 VAL 114 HA 0.05 0.15 0.45 -0.75 4.13 4.03 1ndfA1 VAL 114 HB 0.05 -0.07 0.08 -0.04 2.12 2.13 1ndfA1 VAL 114 HG13 0.05 0.02 -0.00 -0.04 0.97 1.00 1ndfA1 VAL 114 HG23 -0.01 0.05 -0.04 -0.04 0.95 0.91 1ndfA1 VAL 115 H -0.21 0.06 -0.15 -0.55 8.24 7.40 1ndfA1 VAL 115 HA -0.26 0.14 0.43 -0.75 4.13 3.69 1ndfA1 VAL 115 HB -0.37 0.03 0.11 -0.04 2.12 1.85 1ndfA1 VAL 115 HG13 -0.37 0.04 -0.08 -0.04 0.97 0.52 1ndfA1 VAL 115 HG23 -1.19 0.01 0.06 -0.04 0.95 -0.21 1ndfA1 ILE 116 H -0.10 0.33 0.14 -0.55 8.25 8.06 1ndfA1 ILE 116 HA -0.04 0.02 0.33 -0.75 4.18 3.74 1ndfA1 ILE 116 HB -0.73 0.24 0.10 -0.04 1.89 1.45 1ndfA1 ILE 116 HG12 0.03 -0.03 -0.13 -0.04 1.49 1.32 1ndfA1 ILE 116 HG13 -0.15 -0.06 -0.38 -0.04 1.21 0.59 1ndfA1 ILE 116 HG23 -0.13 -0.01 -0.18 -0.04 0.93 0.58 1ndfA1 ILE 116 HD13 -0.21 -0.01 -0.20 -0.04 0.88 0.42 1ndfA1 TYR 117 H -0.31 0.67 -0.53 -0.55 8.29 7.58 1ndfA1 TYR 117 HA 0.18 0.10 0.42 -0.75 4.56 4.51 1ndfA1 TYR 117 HB2 0.03 0.30 -0.10 -0.04 3.06 3.26 1ndfA1 TYR 117 HB3 0.23 -0.05 0.00 -0.04 2.98 3.12 1ndfA1 TYR 117 HD2 0.05 0.13 -0.07 -0.04 7.15 7.23 1ndfA1 TYR 117 HE2 -0.10 -0.06 -0.04 -0.04 6.85 6.61 1ndfA1 SER 118 H 0.11 0.25 -0.32 -0.55 8.46 7.95 1ndfA1 SER 118 HA 0.17 0.20 0.90 -0.75 4.49 5.01 1ndfA1 SER 118 HB2 0.38 0.07 -0.20 -0.04 3.95 4.16 1ndfA1 SER 118 HB3 0.16 -0.07 0.14 -0.04 3.93 4.13 1ndfA1 SER 119 H 0.03 0.64 0.22 -0.55 8.46 8.81 1ndfA1 SER 119 HA -0.16 0.10 0.70 -0.75 4.49 4.38 1ndfA1 SER 119 HB2 0.01 -0.11 0.08 -0.04 3.95 3.89 1ndfA1 SER 119 HB3 -0.06 0.15 -0.11 -0.04 3.93 3.88 1ndfA1 PRO 120 HA -0.06 0.17 0.65 -0.51 4.44 4.68 1ndfA1 PRO 120 HB2 -0.55 -0.07 -0.03 -0.04 2.28 1.59 1ndfA1 PRO 120 HB3 -0.03 -0.04 0.01 -0.04 2.02 1.92 1ndfA1 PRO 120 HG2 -0.62 -0.07 0.01 -0.04 2.03 1.31 1ndfA1 PRO 120 HG3 -0.15 0.09 0.01 -0.04 2.03 1.94 1ndfA1 PRO 120 HD2 -1.51 0.10 0.23 -0.04 3.68 2.46 1ndfA1 PRO 120 HD3 -0.38 0.28 0.47 -0.04 3.65 3.97 1ndfA1 GLY 121 H -0.33 0.52 0.40 -0.55 8.43 8.47 1ndfA1 GLY 121 HA2 -0.19 0.31 1.01 -0.51 4.01 4.62 1ndfA1 GLY 121 HA3 -0.30 -0.05 0.26 -0.51 4.01 3.41 1ndfA1 VAL 122 H -0.16 0.75 0.39 -0.55 8.24 8.67 1ndfA1 VAL 122 HA -0.36 0.27 1.04 -0.75 4.13 4.32 1ndfA1 VAL 122 HB -0.06 -0.14 0.02 -0.04 2.12 1.91 1ndfA1 VAL 122 HG13 -0.02 -0.01 -0.26 -0.04 0.97 0.63 1ndfA1 VAL 122 HG23 -0.06 0.02 -0.38 -0.04 0.95 0.50 1ndfA1 ILE 123 H 0.10 0.60 0.30 -0.55 8.25 8.70 1ndfA1 ILE 123 HA 0.13 0.20 1.05 -0.75 4.18 4.80 1ndfA1 ILE 123 HB 0.20 -0.04 0.13 -0.04 1.89 2.13 1ndfA1 ILE 123 HG12 0.18 0.08 -0.18 -0.04 1.49 1.53 1ndfA1 ILE 123 HG13 0.66 -0.02 -0.25 -0.04 1.21 1.56 1ndfA1 ILE 123 HG23 0.06 0.01 -0.09 -0.04 0.93 0.87 1ndfA1 ILE 123 HD13 -0.06 -0.04 -0.16 -0.04 0.88 0.59 1ndfA1 LEU 124 H 0.10 0.63 0.31 -0.55 8.37 8.86 1ndfA1 LEU 124 HA 0.07 0.10 0.72 -0.75 4.35 4.49 1ndfA1 LEU 124 HB2 0.13 0.02 -0.22 -0.04 1.64 1.54 1ndfA1 LEU 124 HB3 0.11 0.05 -0.01 -0.04 1.64 1.75 1ndfA1 LEU 124 HG 0.09 -0.08 -0.22 -0.04 1.64 1.39 1ndfA1 LEU 124 HD13 0.17 0.00 -0.15 -0.04 0.93 0.92 1ndfA1 LEU 124 HD23 0.06 0.00 -0.21 -0.04 0.89 0.70 1ndfA1 PRO 125 HA 0.03 -0.01 0.45 -0.51 4.44 4.40 1ndfA1 PRO 125 HB2 0.02 0.03 0.05 -0.04 2.28 2.34 1ndfA1 PRO 125 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 1ndfA1 PRO 125 HG2 0.05 -0.05 0.01 -0.04 2.03 2.00 1ndfA1 PRO 125 HG3 0.05 0.19 -0.01 -0.04 2.03 2.21 1ndfA1 PRO 125 HD2 0.08 0.09 0.07 -0.04 3.68 3.87 1ndfA1 PRO 125 HD3 0.07 0.08 -0.04 -0.04 3.65 3.72 1ndfA1 LYS 126 H 0.01 0.02 0.19 -0.55 8.42 8.08 1ndfA1 LYS 126 HA -0.06 -0.01 0.40 -0.75 4.32 3.89 1ndfA1 LYS 126 HB2 0.03 -0.06 0.11 -0.04 1.87 1.90 1ndfA1 LYS 126 HB3 -0.03 -0.05 0.04 -0.04 1.79 1.71 1ndfA1 LYS 126 HG2 -0.14 0.34 -0.25 -0.04 1.46 1.37 1ndfA1 LYS 126 HG3 -0.07 -0.13 -0.41 -0.04 1.46 0.81 1ndfA1 LYS 126 HD2 0.14 -0.10 -0.06 -0.04 1.69 1.62 1ndfA1 LYS 126 HD3 -0.02 -0.04 -0.06 -0.04 1.68 1.52 1ndfA1 LYS 126 HE2 -0.11 0.18 -0.02 -0.04 2.99 2.99 1ndfA1 LYS 126 HE3 -0.02 -0.09 -0.18 -0.04 2.99 2.65 1ndfA1 GLN 127 H -0.30 0.60 0.17 -0.55 8.47 8.40 1ndfA1 GLN 127 HA -0.25 0.13 0.72 -0.75 4.36 4.21 1ndfA1 GLN 127 HB2 -0.71 0.09 0.08 -0.04 2.15 1.57 1ndfA1 GLN 127 HB3 -0.42 -0.20 0.12 -0.04 2.02 1.48 1ndfA1 GLN 127 HG2 -0.57 0.08 -0.02 -0.04 2.40 1.85 1ndfA1 GLN 127 HG3 -2.32 -0.06 -0.02 -0.04 2.39 -0.05 1ndfA1 GLN 127 HE21 -0.05 -0.07 -0.10 -0.04 6.97 6.71 1ndfA1 GLN 127 HE22 -0.13 0.40 -0.13 -0.04 7.69 7.79 1ndfA1 ASP 128 H -0.18 0.08 0.14 -0.55 8.40 7.89 1ndfA1 ASP 128 HA -0.18 0.20 0.59 -0.75 4.63 4.48 1ndfA1 ASP 128 HB2 -0.06 -0.03 -0.02 -0.04 2.71 2.56 1ndfA1 ASP 128 HB3 -0.08 0.03 0.05 -0.04 2.70 2.66 1ndfA1 PHE 129 H -0.00 0.01 -0.01 -0.55 8.34 7.78 1ndfA1 PHE 129 HA -0.04 -0.08 0.31 -0.75 4.62 4.06 1ndfA1 PHE 129 HB2 -0.02 -0.20 0.00 -0.04 3.15 2.89 1ndfA1 PHE 129 HB3 -0.04 0.04 0.03 -0.04 3.06 3.06 1ndfA1 PHE 129 HD2 -0.08 -0.03 -0.35 -0.04 7.28 6.78 1ndfA1 PHE 129 HE2 -0.03 0.14 -0.11 -0.04 7.38 7.33 1ndfA1 PHE 129 HZ 0.10 0.20 -0.13 -0.04 7.32 7.46 1ndfA1 VAL 130 H 0.14 -0.10 0.22 -0.55 8.24 7.95 1ndfA1 VAL 130 HA 0.07 0.37 0.93 -0.75 4.13 4.75 1ndfA1 VAL 130 HB 0.02 -0.03 0.16 -0.04 2.12 2.23 1ndfA1 VAL 130 HG13 -0.03 0.05 -0.06 -0.04 0.97 0.89 1ndfA1 VAL 130 HG23 0.02 -0.04 -0.05 -0.04 0.95 0.84 1ndfA1 ASP 131 H 0.14 -0.06 0.18 -0.55 8.40 8.11 1ndfA1 ASP 131 HA 0.04 0.34 0.99 -0.75 4.63 5.25 1ndfA1 ASP 131 HB2 -0.03 -0.04 0.15 -0.04 2.71 2.75 1ndfA1 ASP 131 HB3 0.01 0.13 -0.02 -0.04 2.70 2.78 1ndfA1 LEU 132 H -0.09 0.23 0.17 -0.55 8.37 8.13 1ndfA1 LEU 132 HA -0.24 0.15 0.38 -0.75 4.35 3.89 1ndfA1 LEU 132 HB2 -0.32 -0.06 0.15 -0.04 1.64 1.37 1ndfA1 LEU 132 HB3 -0.79 0.09 -0.00 -0.04 1.64 0.89 1ndfA1 LEU 132 HG -0.34 0.07 0.05 -0.04 1.64 1.37 1ndfA1 LEU 132 HD13 -0.27 0.03 0.02 -0.04 0.93 0.66 1ndfA1 LEU 132 HD23 -0.03 -0.02 0.11 -0.04 0.89 0.92 1ndfA1 GLN 133 H -0.14 0.11 -0.08 -0.55 8.47 7.81 1ndfA1 GLN 133 HA -0.02 0.13 0.37 -0.75 4.36 4.09 1ndfA1 GLN 133 HB2 -0.02 0.07 0.04 -0.04 2.15 2.20 1ndfA1 GLN 133 HB3 -0.05 0.03 0.08 -0.04 2.02 2.04 1ndfA1 GLN 133 HG2 -0.05 0.06 -0.02 -0.04 2.40 2.35 1ndfA1 GLN 133 HG3 -0.06 -0.17 -0.02 -0.04 2.39 2.09 1ndfA1 GLN 133 HE21 -0.05 0.05 -0.10 -0.04 6.97 6.83 1ndfA1 GLN 133 HE22 -0.03 -0.15 -0.05 -0.04 7.69 7.42 1ndfA1 GLY 134 H -0.10 0.10 -0.46 -0.55 8.43 7.42 1ndfA1 GLY 134 HA2 -0.10 0.10 0.49 -0.51 4.01 3.99 1ndfA1 GLY 134 HA3 -0.04 -0.04 0.31 -0.51 4.01 3.73 1ndfA1 GLN 135 H -0.41 0.53 0.03 -0.55 8.47 8.07 1ndfA1 GLN 135 HA -1.90 0.05 0.34 -0.75 4.36 2.10 1ndfA1 GLN 135 HB2 -0.39 0.06 0.02 -0.04 2.15 1.80 1ndfA1 GLN 135 HB3 -0.30 0.04 0.13 -0.04 2.02 1.84 1ndfA1 GLN 135 HG2 -0.15 -0.07 -0.26 -0.04 2.40 1.88 1ndfA1 GLN 135 HG3 -0.13 0.08 -0.06 -0.04 2.39 2.24 1ndfA1 GLN 135 HE21 0.15 0.14 -0.19 -0.04 6.97 7.02 1ndfA1 GLN 135 HE22 0.12 0.18 -0.08 -0.04 7.69 7.87 1ndfA1 LEU 136 H -0.22 0.60 -0.17 -0.55 8.37 8.03 1ndfA1 LEU 136 HA -0.08 0.04 0.38 -0.75 4.35 3.93 1ndfA1 LEU 136 HB2 0.20 0.05 0.03 -0.04 1.64 1.87 1ndfA1 LEU 136 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.54 1ndfA1 LEU 136 HG -0.33 0.15 0.02 -0.04 1.64 1.44 1ndfA1 LEU 136 HD13 -0.47 -0.02 -0.12 -0.04 0.93 0.28 1ndfA1 LEU 136 HD23 -0.18 -0.00 -0.07 -0.04 0.89 0.60 1ndfA1 ARG 137 H -0.09 0.28 -0.46 -0.55 8.46 7.64 1ndfA1 ARG 137 HA -0.10 -0.00 0.42 -0.75 4.34 3.91 1ndfA1 ARG 137 HB2 -0.16 0.15 0.38 -0.04 1.90 2.22 1ndfA1 ARG 137 HB3 -0.06 -0.01 0.06 -0.04 1.80 1.75 1ndfA1 ARG 137 HG2 -0.19 -0.05 0.01 -0.04 1.67 1.40 1ndfA1 ARG 137 HG3 -0.25 -0.03 0.04 -0.04 1.67 1.39 1ndfA1 ARG 137 HD2 -1.05 0.01 0.03 -0.04 3.22 2.16 1ndfA1 ARG 137 HD3 -0.46 -0.04 -0.03 -0.04 3.22 2.64 1ndfA1 PHE 138 H -0.03 0.68 -0.03 -0.55 8.34 8.41 1ndfA1 PHE 138 HA 0.01 0.05 0.46 -0.75 4.62 4.38 1ndfA1 PHE 138 HB2 0.11 -0.06 0.09 -0.04 3.15 3.25 1ndfA1 PHE 138 HB3 -0.18 0.12 0.15 -0.04 3.06 3.11 1ndfA1 PHE 138 HD2 0.18 0.03 -0.02 -0.04 7.28 7.43 1ndfA1 PHE 138 HE2 0.13 0.02 -0.07 -0.04 7.38 7.41 1ndfA1 PHE 138 HZ 0.10 0.01 -0.10 -0.04 7.32 7.29 1ndfA1 ALA 139 H -0.06 0.79 -0.01 -0.55 8.40 8.58 1ndfA1 ALA 139 HA -0.27 -0.01 0.34 -0.75 4.34 3.65 1ndfA1 ALA 139 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 1ndfA1 ALA 140 H -0.03 0.64 -0.38 -0.55 8.40 8.08 1ndfA1 ALA 140 HA -0.03 -0.04 0.34 -0.75 4.34 3.86 1ndfA1 ALA 140 HB3 0.09 0.05 0.10 -0.04 1.41 1.60 1ndfA1 LYS 141 H -0.06 0.51 -0.13 -0.55 8.42 8.18 1ndfA1 LYS 141 HA 0.02 -0.06 0.49 -0.75 4.32 4.02 1ndfA1 LYS 141 HB2 0.02 0.09 0.24 -0.04 1.87 2.17 1ndfA1 LYS 141 HB3 0.08 -0.02 0.02 -0.04 1.79 1.83 1ndfA1 LYS 141 HG2 0.03 0.06 0.06 -0.04 1.46 1.56 1ndfA1 LYS 141 HG3 0.08 0.03 0.02 -0.04 1.46 1.56 1ndfA1 LYS 141 HD2 0.10 0.11 0.02 -0.04 1.69 1.88 1ndfA1 LYS 141 HD3 0.08 -0.13 0.04 -0.04 1.68 1.64 1ndfA1 LYS 141 HE2 0.01 -0.08 -0.04 -0.04 2.99 2.83 1ndfA1 LYS 141 HE3 0.02 0.08 -0.04 -0.04 2.99 3.00 1ndfA1 LEU 142 H -0.33 0.69 -0.18 -0.55 8.37 8.01 1ndfA1 LEU 142 HA -0.25 0.00 0.35 -0.75 4.35 3.71 1ndfA1 LEU 142 HB2 -0.78 0.06 0.03 -0.04 1.64 0.90 1ndfA1 LEU 142 HB3 -0.37 0.15 0.11 -0.04 1.64 1.50 1ndfA1 LEU 142 HG -0.29 -0.05 -0.06 -0.04 1.64 1.20 1ndfA1 LEU 142 HD13 -0.16 -0.01 -0.11 -0.04 0.93 0.61 1ndfA1 LEU 142 HD23 -0.73 -0.02 -0.27 -0.04 0.89 -0.17 1ndfA1 ILE 143 H -0.16 0.55 -0.15 -0.55 8.25 7.94 1ndfA1 ILE 143 HA -0.05 0.00 0.32 -0.75 4.18 3.69 1ndfA1 ILE 143 HB -0.06 0.12 0.10 -0.04 1.89 2.00 1ndfA1 ILE 143 HG12 0.15 -0.05 -0.05 -0.04 1.49 1.50 1ndfA1 ILE 143 HG13 -0.05 0.24 0.05 -0.04 1.21 1.41 1ndfA1 ILE 143 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.68 1ndfA1 ILE 143 HD13 -0.03 -0.03 -0.11 -0.04 0.88 0.67 1ndfA1 GLU 144 H -0.10 0.45 -0.21 -0.55 8.60 8.19 1ndfA1 GLU 144 HA -0.14 0.03 0.36 -0.75 4.29 3.79 1ndfA1 GLU 144 HB2 -0.03 -0.06 0.06 -0.04 2.09 2.03 1ndfA1 GLU 144 HB3 -0.01 0.17 0.12 -0.04 1.99 2.23 1ndfA1 GLU 144 HG2 -0.07 0.04 -0.15 -0.04 2.34 2.12 1ndfA1 GLU 144 HG3 -0.02 0.06 0.06 -0.04 2.34 2.39 1ndfA1 GLY 145 H -0.26 0.49 -0.30 -0.55 8.43 7.81 1ndfA1 GLY 145 HA2 -1.21 -0.00 0.40 -0.51 4.01 2.70 1ndfA1 GLY 145 HA3 -0.29 0.08 0.33 -0.51 4.01 3.61 1ndfA1 VAL 146 H -0.31 0.55 -0.11 -0.55 8.24 7.83 1ndfA1 VAL 146 HA -0.22 0.00 0.39 -0.75 4.13 3.55 1ndfA1 VAL 146 HB -0.31 0.12 0.10 -0.04 2.12 1.99 1ndfA1 VAL 146 HG13 -0.46 -0.02 -0.11 -0.04 0.97 0.34 1ndfA1 VAL 146 HG23 -0.99 0.09 -0.01 -0.04 0.95 -0.01 1ndfA1 LEU 147 H -0.11 0.56 -0.12 -0.55 8.37 8.16 1ndfA1 LEU 147 HA 0.06 0.00 0.38 -0.75 4.35 4.05 1ndfA1 LEU 147 HB2 -0.12 0.11 0.11 -0.04 1.64 1.70 1ndfA1 LEU 147 HB3 -0.08 -0.02 0.06 -0.04 1.64 1.56 1ndfA1 LEU 147 HG -0.04 0.38 0.06 -0.04 1.64 1.99 1ndfA1 LEU 147 HD13 -0.30 -0.01 -0.02 -0.04 0.93 0.55 1ndfA1 LEU 147 HD23 0.05 -0.03 -0.06 -0.04 0.89 0.81 1ndfA1 ASP 148 H -0.19 0.54 -0.27 -0.55 8.40 7.92 1ndfA1 ASP 148 HA -0.01 -0.01 0.42 -0.75 4.63 4.28 1ndfA1 ASP 148 HB2 -0.32 0.06 0.16 -0.04 2.71 2.57 1ndfA1 ASP 148 HB3 -0.05 0.18 0.17 -0.04 2.70 2.96 1ndfA1 PHE 149 H -0.07 0.48 -0.17 -0.55 8.34 8.03 1ndfA1 PHE 149 HA -0.53 -0.02 0.46 -0.75 4.62 3.77 1ndfA1 PHE 149 HB2 -0.54 0.01 0.13 -0.04 3.15 2.71 1ndfA1 PHE 149 HB3 -0.24 0.18 0.22 -0.04 3.06 3.18 1ndfA1 PHE 149 HD2 -0.33 0.02 -0.12 -0.04 7.28 6.82 1ndfA1 PHE 149 HE2 -0.07 0.04 -0.11 -0.04 7.38 7.20 1ndfA1 PHE 149 HZ -0.17 -0.02 -0.08 -0.04 7.32 7.00 1ndfA1 LYS 150 H 0.07 0.73 0.00 -0.55 8.42 8.66 1ndfA1 LYS 150 HA 0.05 -0.02 0.39 -0.75 4.32 3.99 1ndfA1 LYS 150 HB2 0.12 0.01 0.07 -0.04 1.87 2.04 1ndfA1 LYS 150 HB3 0.11 0.15 0.17 -0.04 1.79 2.18 1ndfA1 LYS 150 HG2 0.09 -0.01 -0.08 -0.04 1.46 1.42 1ndfA1 LYS 150 HG3 0.08 -0.04 0.08 -0.04 1.46 1.54 1ndfA1 LYS 150 HD2 0.18 -0.03 -0.03 -0.04 1.69 1.76 1ndfA1 LYS 150 HD3 0.24 -0.02 -0.02 -0.04 1.68 1.84 1ndfA1 LYS 150 HE2 0.08 0.00 -0.01 -0.04 2.99 3.03 1ndfA1 LYS 150 HE3 0.12 0.00 -0.03 -0.04 2.99 3.04 1ndfA1 SER 151 H -0.03 0.46 -0.50 -0.55 8.46 7.85 1ndfA1 SER 151 HA 0.01 0.02 0.40 -0.75 4.49 4.17 1ndfA1 SER 151 HB2 -0.04 0.16 0.18 -0.04 3.95 4.21 1ndfA1 SER 151 HB3 0.00 -0.09 0.05 -0.04 3.93 3.85 1ndfA1 MET 152 H -0.20 0.41 -0.09 -0.55 8.47 8.05 1ndfA1 MET 152 HA -0.11 -0.02 0.31 -0.75 4.52 3.95 1ndfA1 MET 152 HB2 -0.49 0.17 0.06 -0.04 2.15 1.84 1ndfA1 MET 152 HB3 -0.26 -0.09 -0.22 -0.04 2.03 1.42 1ndfA1 MET 152 HG2 -0.12 -0.02 -0.06 -0.04 2.63 2.39 1ndfA1 MET 152 HG3 -0.20 0.11 0.09 -0.04 2.56 2.52 1ndfA1 MET 152 HE3 -0.50 0.02 0.04 -0.04 2.10 1.62 1ndfA1 ILE 153 H -0.22 0.31 -0.44 -0.55 8.25 7.35 1ndfA1 ILE 153 HA -0.27 -0.00 0.48 -0.75 4.18 3.62 1ndfA1 ILE 153 HB -0.09 0.16 0.24 -0.04 1.89 2.15 1ndfA1 ILE 153 HG12 -0.38 -0.06 -0.01 -0.04 1.49 0.99 1ndfA1 ILE 153 HG13 -0.37 0.09 -0.00 -0.04 1.21 0.89 1ndfA1 ILE 153 HG23 -0.37 -0.00 -0.12 -0.04 0.93 0.40 1ndfA1 ILE 153 HD13 0.18 0.01 0.01 -0.04 0.88 1.05 1ndfA1 ASP 154 H -0.02 0.77 0.16 -0.55 8.40 8.77 1ndfA1 ASP 154 HA 0.08 0.06 0.45 -0.75 4.63 4.46 1ndfA1 ASP 154 HB2 0.00 0.01 0.17 -0.04 2.71 2.85 1ndfA1 ASP 154 HB3 0.00 -0.03 0.05 -0.04 2.70 2.68 1ndfA1 ASN 155 H -0.01 0.78 -0.06 -0.55 8.53 8.69 1ndfA1 ASN 155 HA 0.02 0.07 0.52 -0.75 4.76 4.62 1ndfA1 ASN 155 HB2 -0.02 -0.00 0.02 -0.04 2.88 2.84 1ndfA1 ASN 155 HB3 -0.00 -0.08 0.07 -0.04 2.79 2.73 1ndfA1 ASN 155 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.96 1ndfA1 ASN 155 HD22 0.01 -0.04 0.01 -0.04 7.74 7.67 1ndfA1 GLU 156 H 0.05 0.26 -0.75 -0.55 8.60 7.61 1ndfA1 GLU 156 HA 0.15 0.02 0.39 -0.75 4.29 4.10 1ndfA1 GLU 156 HB2 0.04 0.16 -0.13 -0.04 2.09 2.11 1ndfA1 GLU 156 HB3 0.05 -0.13 0.25 -0.04 1.99 2.12 1ndfA1 GLU 156 HG2 0.11 -0.05 0.06 -0.04 2.34 2.43 1ndfA1 GLU 156 HG3 0.11 0.21 -0.14 -0.04 2.34 2.48 1ndfA1 THR 157 H -0.04 0.35 -0.08 -0.55 8.28 7.96 1ndfA1 THR 157 HA -0.03 0.18 0.75 -0.75 4.39 4.55 1ndfA1 THR 157 HB -0.04 -0.07 0.12 -0.04 4.32 4.29 1ndfA1 THR 157 HG23 -0.01 0.04 -0.13 -0.04 1.22 1.08 1ndfA1 LEU 158 H -0.08 0.20 -0.23 -0.55 8.37 7.71 1ndfA1 LEU 158 HA -0.23 0.04 0.41 -0.75 4.35 3.82 1ndfA1 LEU 158 HB2 -0.30 -0.00 -0.10 -0.04 1.64 1.19 1ndfA1 LEU 158 HB3 -0.15 -0.01 0.01 -0.04 1.64 1.45 1ndfA1 LEU 158 HG -0.38 0.11 -0.15 -0.04 1.64 1.18 1ndfA1 LEU 158 HD13 -0.62 -0.00 -0.00 -0.04 0.93 0.26 1ndfA1 LEU 158 HD23 -0.88 -0.02 -0.04 -0.04 0.89 -0.08 1ndfA1 PRO 159 HA -0.04 -0.01 0.36 -0.51 4.44 4.24 1ndfA1 PRO 159 HB2 -0.02 -0.03 -0.01 -0.04 2.28 2.17 1ndfA1 PRO 159 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 1ndfA1 PRO 159 HG2 -0.03 -0.02 0.08 -0.04 2.03 2.02 1ndfA1 PRO 159 HG3 -0.03 0.07 0.12 -0.04 2.03 2.15 1ndfA1 PRO 159 HD2 -0.15 0.03 0.17 -0.04 3.68 3.69 1ndfA1 PRO 159 HD3 -0.13 0.21 0.30 -0.04 3.65 3.99 1ndfA1 VAL 160 H -0.02 0.07 0.14 -0.55 8.24 7.88 1ndfA1 VAL 160 HA -0.18 0.10 0.54 -0.75 4.13 3.82 1ndfA1 VAL 160 HB 0.09 -0.06 0.13 -0.04 2.12 2.24 1ndfA1 VAL 160 HG13 -0.59 0.01 -0.10 -0.04 0.97 0.25 1ndfA1 VAL 160 HG23 -0.26 0.01 0.06 -0.04 0.95 0.71 1ndfA1 GLU 161 H -0.05 0.18 0.20 -0.55 8.60 8.37 1ndfA1 GLU 161 HA 0.17 0.12 0.69 -0.75 4.29 4.51 1ndfA1 GLU 161 HB2 0.06 -0.02 0.01 -0.04 2.09 2.11 1ndfA1 GLU 161 HB3 0.09 0.00 -0.00 -0.04 1.99 2.04 1ndfA1 GLU 161 HG2 0.07 -0.00 -0.10 -0.04 2.34 2.27 1ndfA1 GLU 161 HG3 0.05 0.17 -0.01 -0.04 2.34 2.51 1ndfA1 PHE 162 H 0.29 0.24 0.16 -0.55 8.34 8.47 1ndfA1 PHE 162 HA 0.03 0.34 0.82 -0.75 4.62 5.06 1ndfA1 PHE 162 HB2 0.01 0.03 -0.03 -0.04 3.15 3.12 1ndfA1 PHE 162 HB3 0.01 -0.38 -0.05 -0.04 3.06 2.60 1ndfA1 PHE 162 HD2 0.01 -0.07 -0.45 -0.04 7.28 6.72 1ndfA1 PHE 162 HE2 0.00 0.08 -0.15 -0.04 7.38 7.27 1ndfA1 PHE 162 HZ 0.01 0.01 -0.08 -0.04 7.32 7.22 1ndfA1 LEU 163 H 0.10 0.51 0.22 -0.55 8.37 8.65 1ndfA1 LEU 163 HA 0.06 0.14 0.69 -0.75 4.35 4.49 1ndfA1 LEU 163 HB2 0.01 0.05 0.02 -0.04 1.64 1.68 1ndfA1 LEU 163 HB3 0.02 -0.00 0.03 -0.04 1.64 1.66 1ndfA1 LEU 163 HG 0.00 0.03 -0.01 -0.04 1.64 1.62 1ndfA1 LEU 163 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.88 1ndfA1 LEU 163 HD23 0.03 -0.01 0.03 -0.04 0.89 0.90 1ndfA1 GLY 164 H 0.13 -0.20 0.07 -0.55 8.43 7.89 1ndfA1 GLY 164 HA2 0.06 0.09 0.27 -0.51 4.01 3.91 1ndfA1 GLY 164 HA3 0.05 0.13 0.47 -0.51 4.01 4.15 1ndfA1 GLY 165 H 0.17 0.12 0.06 -0.55 8.43 8.23 1ndfA1 GLY 165 HA2 0.05 0.04 0.31 -0.51 4.01 3.89 1ndfA1 GLY 165 HA3 0.06 0.23 0.78 -0.51 4.01 4.57 1ndfA1 GLN 166 H 0.17 -0.27 -0.12 -0.55 8.47 7.70 1ndfA1 GLN 166 HA 0.09 0.31 0.95 -0.75 4.36 4.96 1ndfA1 GLN 166 HB2 -0.06 0.20 0.05 -0.04 2.15 2.30 1ndfA1 GLN 166 HB3 0.01 0.05 -0.06 -0.04 2.02 1.98 1ndfA1 GLN 166 HG2 0.00 -0.20 0.12 -0.04 2.40 2.28 1ndfA1 GLN 166 HG3 -0.05 0.11 -0.02 -0.04 2.39 2.39 1ndfA1 GLN 166 HE21 0.04 0.51 -0.29 -0.04 6.97 7.19 1ndfA1 GLN 166 HE22 0.05 0.05 -0.44 -0.04 7.69 7.32 1ndfA1 PRO 167 HA -0.84 0.12 0.48 -0.51 4.44 3.68 1ndfA1 PRO 167 HB2 -0.14 0.07 -0.04 -0.04 2.28 2.13 1ndfA1 PRO 167 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 1ndfA1 PRO 167 HG2 0.00 0.08 0.04 -0.04 2.03 2.12 1ndfA1 PRO 167 HG3 -0.03 -0.01 0.02 -0.04 2.03 1.97 1ndfA1 PRO 167 HD2 -0.05 0.17 0.21 -0.04 3.68 3.98 1ndfA1 PRO 167 HD3 0.10 0.21 0.26 -0.04 3.65 4.18 1ndfA1 LEU 168 H -0.18 0.42 0.28 -0.55 8.37 8.34 1ndfA1 LEU 168 HA -0.07 0.28 0.91 -0.75 4.35 4.72 1ndfA1 LEU 168 HB2 0.01 -0.04 -0.05 -0.04 1.64 1.52 1ndfA1 LEU 168 HB3 0.02 0.01 -0.08 -0.04 1.64 1.54 1ndfA1 LEU 168 HG -0.05 -0.04 -0.38 -0.04 1.64 1.14 1ndfA1 LEU 168 HD13 0.04 -0.03 -0.29 -0.04 0.93 0.60 1ndfA1 LEU 168 HD23 -0.05 0.02 -0.26 -0.04 0.89 0.56 1ndfA1 CYS 169 H -0.01 0.92 0.30 -0.55 8.50 9.16 1ndfA1 CYS 169 HA 0.05 -0.00 0.45 -0.75 4.58 4.32 1ndfA1 CYS 169 HB2 0.02 0.23 0.09 -0.04 2.97 3.28 1ndfA1 CYS 169 HB3 0.02 0.03 0.26 -0.04 2.97 3.24 1ndfA1 MET 170 H 0.18 0.13 0.21 -0.55 8.47 8.45 1ndfA1 MET 170 HA 0.30 0.22 0.89 -0.75 4.52 5.18 1ndfA1 MET 170 HB2 0.29 0.00 0.07 -0.04 2.15 2.47 1ndfA1 MET 170 HB3 0.39 0.01 0.15 -0.04 2.03 2.54 1ndfA1 MET 170 HG2 0.24 0.13 -0.00 -0.04 2.63 2.95 1ndfA1 MET 170 HG3 0.09 0.07 -0.00 -0.04 2.56 2.68 1ndfA1 MET 170 HE3 0.05 -0.34 0.10 -0.04 2.10 1.87 1ndfA1 ASN 171 H 0.11 0.06 -0.05 -0.55 8.53 8.10 1ndfA1 ASN 171 HA 0.20 0.13 0.37 -0.75 4.76 4.71 1ndfA1 ASN 171 HB2 0.03 -0.04 0.13 -0.04 2.88 2.96 1ndfA1 ASN 171 HB3 0.01 0.01 0.05 -0.04 2.79 2.82 1ndfA1 ASN 171 HD21 0.01 0.06 -0.10 -0.04 7.03 6.95 1ndfA1 ASN 171 HD22 -0.00 0.01 -0.17 -0.04 7.74 7.53 1ndfA1 GLN 172 H 0.01 0.12 -0.26 -0.55 8.47 7.79 1ndfA1 GLN 172 HA 0.00 0.17 0.37 -0.75 4.36 4.15 1ndfA1 GLN 172 HB2 -0.25 -0.00 0.01 -0.04 2.15 1.87 1ndfA1 GLN 172 HB3 -0.17 -0.03 0.05 -0.04 2.02 1.83 1ndfA1 GLN 172 HG2 -0.02 0.10 0.00 -0.04 2.40 2.44 1ndfA1 GLN 172 HG3 -0.04 -0.03 -0.01 -0.04 2.39 2.27 1ndfA1 GLN 172 HE21 -0.02 -0.08 0.06 -0.04 6.97 6.89 1ndfA1 GLN 172 HE22 -0.02 0.26 0.07 -0.04 7.69 7.96 1ndfA1 TYR 173 H 0.12 0.32 -0.38 -0.55 8.29 7.79 1ndfA1 TYR 173 HA 0.00 0.03 0.44 -0.75 4.56 4.27 1ndfA1 TYR 173 HB2 -0.04 0.23 0.10 -0.04 3.06 3.31 1ndfA1 TYR 173 HB3 -0.18 -0.01 0.06 -0.04 2.98 2.82 1ndfA1 TYR 173 HD2 0.12 0.05 0.06 -0.04 7.15 7.35 1ndfA1 TYR 173 HE2 0.10 0.04 0.03 -0.04 6.85 6.98 1ndfA1 TYR 174 H 0.33 0.48 -0.34 -0.55 8.29 8.22 1ndfA1 TYR 174 HA 0.11 0.16 0.81 -0.75 4.56 4.89 1ndfA1 TYR 174 HB2 0.07 0.06 0.12 -0.04 3.06 3.26 1ndfA1 TYR 174 HB3 0.06 -0.01 0.18 -0.04 2.98 3.17 1ndfA1 TYR 174 HD2 0.09 0.04 0.01 -0.04 7.15 7.25 1ndfA1 TYR 174 HE2 0.06 0.15 0.03 -0.04 6.85 7.04 1ndfA1 GLN 175 H 0.09 0.20 -0.33 -0.55 8.47 7.88 1ndfA1 GLN 175 HA 0.09 0.19 0.92 -0.75 4.36 4.81 1ndfA1 GLN 175 HB2 0.04 0.19 0.07 -0.04 2.15 2.41 1ndfA1 GLN 175 HB3 0.05 -0.04 0.10 -0.04 2.02 2.09 1ndfA1 GLN 175 HG2 0.09 0.08 -0.09 -0.04 2.40 2.44 1ndfA1 GLN 175 HG3 0.05 -0.03 -0.05 -0.04 2.39 2.31 1ndfA1 GLN 175 HE21 0.08 -0.04 -0.09 -0.04 6.97 6.87 1ndfA1 GLN 175 HE22 0.12 0.11 -0.12 -0.04 7.69 7.76 1ndfA1 ILE 176 H 0.05 0.05 -0.04 -0.55 8.25 7.76 1ndfA1 ILE 176 HA 0.04 0.13 0.49 -0.75 4.18 4.09 1ndfA1 ILE 176 HB -0.02 -0.04 -0.08 -0.04 1.89 1.72 1ndfA1 ILE 176 HG12 0.05 0.04 0.09 -0.04 1.49 1.63 1ndfA1 ILE 176 HG13 0.06 0.01 -0.01 -0.04 1.21 1.23 1ndfA1 ILE 176 HG23 -0.09 0.02 -0.12 -0.04 0.93 0.71 1ndfA1 ILE 176 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.74 1ndfA1 LEU 177 H 0.09 0.07 -0.11 -0.55 8.37 7.87 1ndfA1 LEU 177 HA 0.16 0.25 0.84 -0.75 4.35 4.84 1ndfA1 LEU 177 HB2 0.10 -0.00 0.05 -0.04 1.64 1.75 1ndfA1 LEU 177 HB3 0.15 0.03 0.08 -0.04 1.64 1.86 1ndfA1 LEU 177 HG 0.10 -0.07 -0.02 -0.04 1.64 1.61 1ndfA1 LEU 177 HD13 0.13 -0.00 0.01 -0.04 0.93 1.02 1ndfA1 LEU 177 HD23 0.17 0.01 -0.06 -0.04 0.89 0.96 1ndfA1 SER 178 H 0.14 0.57 0.39 -0.55 8.46 9.01 1ndfA1 SER 178 HA 0.06 0.46 0.25 -0.75 4.49 4.51 1ndfA1 SER 178 HB2 0.14 -0.03 -0.03 -0.04 3.95 3.99 1ndfA1 SER 178 HB3 0.13 0.00 0.10 -0.04 3.93 4.13 1ndfA1 SER 179 H 0.14 0.17 -0.07 -0.55 8.46 8.16 1ndfA1 SER 179 HA 0.24 0.19 0.97 -0.75 4.49 5.14 1ndfA1 SER 179 HB2 0.11 -0.06 0.14 -0.04 3.95 4.10 1ndfA1 SER 179 HB3 0.12 0.01 -0.16 -0.04 3.93 3.87 1ndfA1 CYS 180 H 0.17 0.52 0.37 -0.55 8.50 9.02 1ndfA1 CYS 180 HA 0.18 -0.00 0.66 -0.75 4.58 4.66 1ndfA1 CYS 180 HB2 0.19 0.30 -0.28 -0.04 2.97 3.14 1ndfA1 CYS 180 HB3 0.23 -0.09 -0.09 -0.04 2.97 2.97 1ndfA1 ARG 181 H 0.17 0.71 0.28 -0.55 8.46 9.07 1ndfA1 ARG 181 HA 0.08 0.15 0.87 -0.75 4.34 4.68 1ndfA1 ARG 181 HB2 0.09 -0.05 0.11 -0.04 1.90 2.01 1ndfA1 ARG 181 HB3 0.12 -0.03 0.20 -0.04 1.80 2.05 1ndfA1 ARG 181 HG2 0.05 -0.06 -0.24 -0.04 1.67 1.38 1ndfA1 ARG 181 HG3 0.04 0.09 0.05 -0.04 1.67 1.81 1ndfA1 ARG 181 HD2 0.06 -0.08 -0.05 -0.04 3.22 3.11 1ndfA1 ARG 181 HD3 0.08 -0.01 -0.03 -0.04 3.22 3.22 1ndfA1 VAL 182 H 0.02 0.77 0.33 -0.55 8.24 8.81 1ndfA1 VAL 182 HA -0.13 0.19 0.93 -0.75 4.13 4.37 1ndfA1 VAL 182 HB -0.02 -0.08 -0.03 -0.04 2.12 1.95 1ndfA1 VAL 182 HG13 -0.13 0.04 -0.11 -0.04 0.97 0.73 1ndfA1 VAL 182 HG23 0.10 0.01 -0.29 -0.04 0.95 0.73 1ndfA1 PRO 183 HA -0.20 0.04 0.38 -0.51 4.44 4.15 1ndfA1 PRO 183 HB2 -0.74 0.00 -0.06 -0.04 2.28 1.44 1ndfA1 PRO 183 HB3 -0.58 0.02 -0.13 -0.04 2.02 1.28 1ndfA1 PRO 183 HG2 -2.06 0.01 -0.06 -0.04 2.03 -0.12 1ndfA1 PRO 183 HG3 -0.65 0.05 -0.06 -0.04 2.03 1.33 1ndfA1 PRO 183 HD2 -1.47 0.08 0.12 -0.04 3.68 2.37 1ndfA1 PRO 183 HD3 -0.39 0.23 0.15 -0.04 3.65 3.60 1ndfA1 GLY 184 H -0.10 0.24 0.05 -0.55 8.43 8.07 1ndfA1 GLY 184 HA2 -0.06 0.16 0.78 -0.51 4.01 4.38 1ndfA1 GLY 184 HA3 -0.04 0.38 0.31 -0.51 4.01 4.15 1ndfA1 PRO 185 HA -0.02 0.08 0.41 -0.51 4.44 4.40 1ndfA1 PRO 185 HB2 -0.00 0.02 -0.01 -0.04 2.28 2.24 1ndfA1 PRO 185 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 1ndfA1 PRO 185 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 1ndfA1 PRO 185 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 1ndfA1 PRO 185 HD2 -0.02 0.15 0.22 -0.04 3.68 3.99 1ndfA1 PRO 185 HD3 -0.02 0.14 0.10 -0.04 3.65 3.83 1ndfA1 LYS 186 H -0.01 0.02 -0.22 -0.55 8.42 7.66 1ndfA1 LYS 186 HA -0.00 0.18 0.91 -0.75 4.32 4.65 1ndfA1 LYS 186 HB2 0.00 -0.05 -0.05 -0.04 1.87 1.72 1ndfA1 LYS 186 HB3 0.00 -0.00 0.05 -0.04 1.79 1.79 1ndfA1 LYS 186 HG2 0.00 0.04 -0.15 -0.04 1.46 1.31 1ndfA1 LYS 186 HG3 0.00 0.00 0.04 -0.04 1.46 1.46 1ndfA1 LYS 186 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 1ndfA1 LYS 186 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 1ndfA1 LYS 186 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1ndfA1 LYS 186 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1ndfA1 GLN 187 H -0.01 0.10 0.08 -0.55 8.47 8.09 1ndfA1 GLN 187 HA -0.01 0.28 0.63 -0.75 4.36 4.50 1ndfA1 GLN 187 HB2 0.01 0.06 -0.15 -0.04 2.15 2.03 1ndfA1 GLN 187 HB3 0.00 -0.07 -0.26 -0.04 2.02 1.66 1ndfA1 GLN 187 HG2 0.01 -0.16 -0.06 -0.04 2.40 2.14 1ndfA1 GLN 187 HG3 0.01 0.37 -0.30 -0.04 2.39 2.42 1ndfA1 GLN 187 HE21 0.03 -0.07 -0.04 -0.04 6.97 6.86 1ndfA1 GLN 187 HE22 0.02 0.06 -0.05 -0.04 7.69 7.68 1ndfA1 ASP 188 H -0.00 0.55 0.25 -0.55 8.40 8.65 1ndfA1 ASP 188 HA -0.04 0.08 0.62 -0.75 4.63 4.54 1ndfA1 ASP 188 HB2 0.01 0.03 0.12 -0.04 2.71 2.83 1ndfA1 ASP 188 HB3 -0.00 0.03 0.14 -0.04 2.70 2.82 1ndfA1 SER 189 H -0.01 0.57 0.34 -0.55 8.46 8.80 1ndfA1 SER 189 HA 0.01 0.12 0.68 -0.75 4.49 4.56 1ndfA1 SER 189 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 1ndfA1 SER 189 HB3 0.00 0.05 -0.11 -0.04 3.93 3.83 1ndfA1 VAL 190 H 0.02 0.23 0.17 -0.55 8.24 8.11 1ndfA1 VAL 190 HA 0.05 0.25 1.11 -0.75 4.13 4.79 1ndfA1 VAL 190 HB 0.03 -0.05 0.03 -0.04 2.12 2.09 1ndfA1 VAL 190 HG13 0.05 0.02 -0.21 -0.04 0.97 0.78 1ndfA1 VAL 190 HG23 0.04 -0.02 -0.25 -0.04 0.95 0.68 1ndfA1 VAL 191 H 0.09 0.75 0.35 -0.55 8.24 8.89 1ndfA1 VAL 191 HA -0.07 0.12 0.91 -0.75 4.13 4.33 1ndfA1 VAL 191 HB -0.12 0.01 -0.06 -0.04 2.12 1.91 1ndfA1 VAL 191 HG13 0.05 -0.02 -0.15 -0.04 0.97 0.82 1ndfA1 VAL 191 HG23 0.30 0.04 -0.03 -0.04 0.95 1.23 1ndfA1 ASN 192 H -0.24 0.18 0.11 -0.55 8.53 8.03 1ndfA1 ASN 192 HA 0.12 0.35 1.01 -0.75 4.76 5.49 1ndfA1 ASN 192 HB2 0.03 0.01 -0.15 -0.04 2.88 2.73 1ndfA1 ASN 192 HB3 -0.02 -0.07 0.15 -0.04 2.79 2.81 1ndfA1 ASN 192 HD21 0.10 0.37 0.19 -0.04 7.03 7.66 1ndfA1 ASN 192 HD22 0.06 -0.10 0.06 -0.04 7.74 7.72 1ndfA1 PHE 193 H 0.42 0.95 0.34 -0.55 8.34 9.49 1ndfA1 PHE 193 HA 0.03 0.07 0.82 -0.75 4.62 4.79 1ndfA1 PHE 193 HB2 0.02 0.21 0.14 -0.04 3.15 3.48 1ndfA1 PHE 193 HB3 0.03 -0.09 0.18 -0.04 3.06 3.13 1ndfA1 PHE 193 HD2 0.04 0.14 -0.06 -0.04 7.28 7.35 1ndfA1 PHE 193 HE2 0.04 -0.01 -0.19 -0.04 7.38 7.18 1ndfA1 PHE 193 HZ 0.05 -0.04 -0.15 -0.04 7.32 7.13 1ndfA1 LEU 194 H 0.13 0.20 -0.11 -0.55 8.37 8.04 1ndfA1 LEU 194 HA 0.10 0.07 0.37 -0.75 4.35 4.13 1ndfA1 LEU 194 HB2 0.12 0.19 0.06 -0.04 1.64 1.97 1ndfA1 LEU 194 HB3 0.12 -0.02 0.02 -0.04 1.64 1.72 1ndfA1 LEU 194 HG 0.12 -0.00 -0.07 -0.04 1.64 1.64 1ndfA1 LEU 194 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.94 1ndfA1 LEU 194 HD23 0.16 -0.00 -0.03 -0.04 0.89 0.97 1ndfA1 LYS 195 H 0.06 0.08 -0.34 -0.55 8.42 7.67 1ndfA1 LYS 195 HA 0.05 0.29 0.94 -0.75 4.32 4.84 1ndfA1 LYS 195 HB2 0.03 -0.03 0.07 -0.04 1.87 1.89 1ndfA1 LYS 195 HB3 0.02 -0.03 0.19 -0.04 1.79 1.93 1ndfA1 LYS 195 HG2 0.06 0.09 -0.05 -0.04 1.46 1.52 1ndfA1 LYS 195 HG3 0.09 -0.04 -0.19 -0.04 1.46 1.27 1ndfA1 LYS 195 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 1ndfA1 LYS 195 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1ndfA1 LYS 195 HE2 0.02 0.05 0.00 -0.04 2.99 3.02 1ndfA1 LYS 195 HE3 0.07 0.03 -0.01 -0.04 2.99 3.04 1ndfA1 SER 196 H 0.07 0.44 -0.32 -0.55 8.46 8.11 1ndfA1 SER 196 HA 0.02 0.08 0.58 -0.75 4.49 4.42 1ndfA1 SER 196 HB2 0.08 -0.16 0.05 -0.04 3.95 3.88 1ndfA1 SER 196 HB3 0.06 0.00 0.06 -0.04 3.93 4.02 1ndfA1 LYS 197 H 0.03 0.06 0.09 -0.55 8.42 8.05 1ndfA1 LYS 197 HA 0.02 0.05 0.35 -0.75 4.32 3.99 1ndfA1 LYS 197 HB2 0.03 -0.10 0.13 -0.04 1.87 1.89 1ndfA1 LYS 197 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 1ndfA1 LYS 197 HG2 0.02 -0.01 0.12 -0.04 1.46 1.55 1ndfA1 LYS 197 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 1ndfA1 LYS 197 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1ndfA1 LYS 197 HD3 0.01 0.06 0.05 -0.04 1.68 1.75 1ndfA1 LYS 197 HE2 0.01 0.02 0.03 -0.04 2.99 3.00 1ndfA1 LYS 197 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1ndfA1 ARG 198 H 0.05 0.02 -0.21 -0.55 8.46 7.76 1ndfA1 ARG 198 HA 0.02 0.24 0.83 -0.75 4.34 4.68 1ndfA1 ARG 198 HB2 0.02 0.04 0.03 -0.04 1.90 1.95 1ndfA1 ARG 198 HB3 0.02 -0.03 -0.03 -0.04 1.80 1.72 1ndfA1 ARG 198 HG2 0.04 -0.11 0.03 -0.04 1.67 1.60 1ndfA1 ARG 198 HG3 0.05 0.03 0.07 -0.04 1.67 1.77 1ndfA1 ARG 198 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 1ndfA1 ARG 198 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1ndfA1 PRO 199 HA 0.08 0.12 0.38 -0.51 4.44 4.51 1ndfA1 PRO 199 HB2 -0.02 -0.07 0.01 -0.04 2.28 2.16 1ndfA1 PRO 199 HB3 0.03 0.14 0.11 -0.04 2.02 2.26 1ndfA1 PRO 199 HG2 0.01 -0.03 0.06 -0.04 2.03 2.02 1ndfA1 PRO 199 HG3 0.04 0.04 -0.02 -0.04 2.03 2.04 1ndfA1 PRO 199 HD2 -0.00 -0.02 0.11 -0.04 3.68 3.73 1ndfA1 PRO 199 HD3 0.02 0.49 -0.46 -0.04 3.65 3.66 1ndfA1 PRO 200 HA 0.06 -0.04 0.44 -0.51 4.44 4.40 1ndfA1 PRO 200 HB2 -0.12 0.03 0.03 -0.04 2.28 2.18 1ndfA1 PRO 200 HB3 -0.16 -0.08 -0.01 -0.04 2.02 1.73 1ndfA1 PRO 200 HG2 -0.09 0.25 0.11 -0.04 2.03 2.26 1ndfA1 PRO 200 HG3 -0.06 -0.05 0.06 -0.04 2.03 1.95 1ndfA1 PRO 200 HD2 0.08 0.12 0.10 -0.04 3.68 3.94 1ndfA1 PRO 200 HD3 0.15 0.11 0.21 -0.04 3.65 4.08 1ndfA1 THR 201 H 0.13 0.06 0.15 -0.55 8.28 8.07 1ndfA1 THR 201 HA 0.10 0.25 0.77 -0.75 4.39 4.76 1ndfA1 THR 201 HB 0.23 -0.12 0.14 -0.04 4.32 4.53 1ndfA1 THR 201 HG23 -0.10 0.09 -0.19 -0.04 1.22 0.98 1ndfA1 HIS 202 H -0.10 0.19 0.06 -0.55 8.41 8.02 1ndfA1 HIS 202 HA -0.04 0.19 1.10 -0.75 4.63 5.12 1ndfA1 HIS 202 HB2 -0.05 0.02 -0.34 -0.04 3.26 2.85 1ndfA1 HIS 202 HB3 -0.03 -0.08 -0.23 -0.04 3.20 2.83 1ndfA1 HIS 202 HD2 -0.06 -0.12 0.01 -0.04 6.97 6.76 1ndfA1 HIS 202 HE1 -0.12 0.32 -0.08 -0.04 7.75 7.83 1ndfA1 ILE 203 H -0.07 0.74 0.39 -0.55 8.25 8.76 1ndfA1 ILE 203 HA -0.40 -0.02 1.00 -0.75 4.18 4.00 1ndfA1 ILE 203 HB -0.73 0.21 0.17 -0.04 1.89 1.49 1ndfA1 ILE 203 HG12 -0.17 0.09 0.04 -0.04 1.49 1.41 1ndfA1 ILE 203 HG13 -0.13 -0.04 -0.48 -0.04 1.21 0.52 1ndfA1 ILE 203 HG23 -0.72 -0.02 -0.10 -0.04 0.93 0.05 1ndfA1 ILE 203 HD13 -0.17 -0.01 -0.12 -0.04 0.88 0.53 1ndfA1 THR 204 H -0.10 0.56 0.38 -0.55 8.28 8.58 1ndfA1 THR 204 HA 0.12 0.39 1.22 -0.75 4.39 5.36 1ndfA1 THR 204 HB 0.24 -0.03 -0.01 -0.04 4.32 4.47 1ndfA1 THR 204 HG23 0.08 -0.01 -0.17 -0.04 1.22 1.08 1ndfA1 VAL 205 H 0.16 0.46 0.33 -0.55 8.24 8.65 1ndfA1 VAL 205 HA 0.08 0.23 1.06 -0.75 4.13 4.75 1ndfA1 VAL 205 HB 0.06 -0.03 0.05 -0.04 2.12 2.15 1ndfA1 VAL 205 HG13 0.00 0.00 -0.12 -0.04 0.97 0.81 1ndfA1 VAL 205 HG23 -0.00 -0.00 -0.17 -0.04 0.95 0.74 1ndfA1 VAL 206 H 0.06 0.73 0.34 -0.55 8.24 8.83 1ndfA1 VAL 206 HA -0.08 0.39 1.00 -0.75 4.13 4.68 1ndfA1 VAL 206 HB -0.07 -0.01 -0.01 -0.04 2.12 1.99 1ndfA1 VAL 206 HG13 -0.68 -0.05 -0.42 -0.04 0.97 -0.22 1ndfA1 VAL 206 HG23 -0.11 0.02 -0.36 -0.04 0.95 0.45 1ndfA1 HIS 207 H 0.15 0.73 0.15 -0.55 8.41 8.89 1ndfA1 HIS 207 HA 0.04 0.22 0.92 -0.75 4.63 5.06 1ndfA1 HIS 207 HB2 0.02 -0.05 -0.15 -0.04 3.26 3.04 1ndfA1 HIS 207 HB3 -0.04 0.06 0.02 -0.04 3.20 3.20 1ndfA1 HIS 207 HD2 -0.24 0.04 -0.10 -0.04 6.97 6.63 1ndfA1 HIS 207 HE1 0.35 -0.07 -0.06 -0.04 7.75 7.92 1ndfA1 ASN 208 H -0.15 0.23 0.11 -0.55 8.53 8.18 1ndfA1 ASN 208 HA -0.42 0.01 0.31 -0.75 4.76 3.91 1ndfA1 ASN 208 HB2 -0.41 0.32 -0.03 -0.04 2.88 2.72 1ndfA1 ASN 208 HB3 -0.36 -0.09 0.17 -0.04 2.79 2.47 1ndfA1 ASN 208 HD21 -0.28 -0.02 -0.04 -0.04 7.03 6.65 1ndfA1 ASN 208 HD22 -0.37 -0.03 0.02 -0.04 7.74 7.31 1ndfA1 TYR 209 H 0.16 0.08 -0.24 -0.55 8.29 7.74 1ndfA1 TYR 209 HA -0.05 0.06 0.12 -0.75 4.56 3.94 1ndfA1 TYR 209 HB2 0.01 0.23 -0.03 -0.04 3.06 3.23 1ndfA1 TYR 209 HB3 0.05 -0.08 0.02 -0.04 2.98 2.93 1ndfA1 TYR 209 HD2 0.00 0.10 -0.24 -0.04 7.15 6.97 1ndfA1 TYR 209 HE2 0.02 0.03 -0.09 -0.04 6.85 6.76 1ndfA1 GLN 210 H 0.04 0.33 -0.88 -0.55 8.47 7.41 1ndfA1 GLN 210 HA 0.20 0.09 0.92 -0.75 4.36 4.82 1ndfA1 GLN 210 HB2 0.23 0.23 0.15 -0.04 2.15 2.71 1ndfA1 GLN 210 HB3 0.09 0.00 -0.01 -0.04 2.02 2.06 1ndfA1 GLN 210 HG2 0.10 -0.10 -0.00 -0.04 2.40 2.36 1ndfA1 GLN 210 HG3 0.06 0.16 -0.05 -0.04 2.39 2.52 1ndfA1 GLN 210 HE21 0.01 -0.14 0.13 -0.04 6.97 6.94 1ndfA1 GLN 210 HE22 -0.00 0.19 0.17 -0.04 7.69 8.01 1ndfA1 PHE 211 H 0.40 0.17 0.18 -0.55 8.34 8.54 1ndfA1 PHE 211 HA 0.21 0.31 0.88 -0.75 4.62 5.26 1ndfA1 PHE 211 HB2 0.01 0.03 0.11 -0.04 3.15 3.26 1ndfA1 PHE 211 HB3 0.01 0.02 -0.02 -0.04 3.06 3.03 1ndfA1 PHE 211 HD2 0.15 0.02 -0.07 -0.04 7.28 7.35 1ndfA1 PHE 211 HE2 0.20 -0.04 -0.15 -0.04 7.38 7.35 1ndfA1 PHE 211 HZ 0.39 0.23 -0.18 -0.04 7.32 7.72 1ndfA1 PHE 212 H 0.35 0.46 0.39 -0.55 8.34 8.98 1ndfA1 PHE 212 HA 0.03 0.10 0.97 -0.75 4.62 4.97 1ndfA1 PHE 212 HB2 0.03 -0.05 0.03 -0.04 3.15 3.13 1ndfA1 PHE 212 HB3 0.01 0.03 -0.14 -0.04 3.06 2.92 1ndfA1 PHE 212 HD2 0.02 0.08 -0.32 -0.04 7.28 7.02 1ndfA1 PHE 212 HE2 0.01 0.01 -0.11 -0.04 7.38 7.25 1ndfA1 PHE 212 HZ -0.00 0.24 -0.25 -0.04 7.32 7.27 1ndfA1 GLU 213 H 0.07 0.95 0.25 -0.55 8.60 9.31 1ndfA1 GLU 213 HA 0.08 0.21 0.88 -0.75 4.29 4.71 1ndfA1 GLU 213 HB2 -0.14 -0.01 -0.02 -0.04 2.09 1.88 1ndfA1 GLU 213 HB3 -0.09 -0.03 0.22 -0.04 1.99 2.05 1ndfA1 GLU 213 HG2 -0.22 -0.08 -0.22 -0.04 2.34 1.78 1ndfA1 GLU 213 HG3 -0.69 0.06 -0.08 -0.04 2.34 1.59 1ndfA1 LEU 214 H 0.09 0.78 0.29 -0.55 8.37 8.99 1ndfA1 LEU 214 HA 0.02 0.13 1.05 -0.75 4.35 4.79 1ndfA1 LEU 214 HB2 0.02 -0.00 -0.15 -0.04 1.64 1.46 1ndfA1 LEU 214 HB3 -0.01 0.01 0.03 -0.04 1.64 1.63 1ndfA1 LEU 214 HG -0.06 -0.01 -0.37 -0.04 1.64 1.17 1ndfA1 LEU 214 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1ndfA1 LEU 214 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.64 1ndfA1 ASP 215 H 0.01 0.16 0.13 -0.55 8.40 8.15 1ndfA1 ASP 215 HA 0.08 0.14 0.75 -0.75 4.63 4.84 1ndfA1 ASP 215 HB2 0.01 -0.02 0.12 -0.04 2.71 2.79 1ndfA1 ASP 215 HB3 0.04 0.06 0.07 -0.04 2.70 2.83 1ndfA1 VAL 216 H 0.00 0.75 0.38 -0.55 8.24 8.83 1ndfA1 VAL 216 HA -0.20 0.13 0.88 -0.75 4.13 4.19 1ndfA1 VAL 216 HB -0.35 -0.06 0.15 -0.04 2.12 1.82 1ndfA1 VAL 216 HG13 -0.15 0.02 -0.19 -0.04 0.97 0.60 1ndfA1 VAL 216 HG23 -0.33 0.03 -0.10 -0.04 0.95 0.51 1ndfA1 TYR 217 H -0.02 0.22 -0.02 -0.55 8.29 7.92 1ndfA1 TYR 217 HA -0.16 0.10 0.80 -0.75 4.56 4.55 1ndfA1 TYR 217 HB2 -0.03 -0.04 0.01 -0.04 3.06 2.96 1ndfA1 TYR 217 HB3 -0.02 0.13 -0.13 -0.04 2.98 2.91 1ndfA1 TYR 217 HD2 -0.03 0.05 -0.13 -0.04 7.15 7.00 1ndfA1 TYR 217 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 1ndfA1 HIS 218 H 0.06 0.75 0.09 -0.55 8.41 8.76 1ndfA1 HIS 218 HA 0.05 0.13 0.65 -0.75 4.63 4.70 1ndfA1 HIS 218 HB2 0.06 0.01 0.07 -0.04 3.26 3.36 1ndfA1 HIS 218 HB3 0.04 -0.12 0.09 -0.04 3.20 3.16 1ndfA1 HIS 218 HD2 0.03 0.11 -0.23 -0.04 6.97 6.83 1ndfA1 HIS 218 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.62 1ndfA1 SER 219 H 0.14 0.14 0.14 -0.55 8.46 8.34 1ndfA1 SER 219 HA 0.06 0.15 0.32 -0.75 4.49 4.27 1ndfA1 SER 219 HB2 0.05 -0.05 0.07 -0.04 3.95 3.97 1ndfA1 SER 219 HB3 0.04 0.05 0.04 -0.04 3.93 4.02 1ndfA1 ASP 220 H 0.10 -0.03 -0.36 -0.55 8.40 7.57 1ndfA1 ASP 220 HA 0.04 0.11 0.40 -0.75 4.63 4.43 1ndfA1 ASP 220 HB2 0.04 0.04 0.05 -0.04 2.71 2.81 1ndfA1 ASP 220 HB3 0.03 -0.01 0.06 -0.04 2.70 2.73 1ndfA1 GLY 221 H 0.12 0.49 -0.43 -0.55 8.43 8.06 1ndfA1 GLY 221 HA2 0.04 0.08 0.24 -0.51 4.01 3.87 1ndfA1 GLY 221 HA3 0.05 0.19 0.82 -0.51 4.01 4.56 1ndfA1 THR 222 H 0.14 -0.03 -0.23 -0.55 8.28 7.60 1ndfA1 THR 222 HA 0.14 0.17 0.46 -0.75 4.39 4.40 1ndfA1 THR 222 HB 0.13 0.12 0.03 -0.04 4.32 4.55 1ndfA1 THR 222 HG23 0.08 -0.00 -0.03 -0.04 1.22 1.22 1ndfA1 PRO 223 HA -0.30 0.12 0.75 -0.51 4.44 4.51 1ndfA1 PRO 223 HB2 -0.27 0.08 0.11 -0.04 2.28 2.16 1ndfA1 PRO 223 HB3 -0.27 0.05 0.16 -0.04 2.02 1.91 1ndfA1 PRO 223 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 1ndfA1 PRO 223 HG3 0.06 0.04 0.06 -0.04 2.03 2.15 1ndfA1 PRO 223 HD2 0.11 -0.01 0.24 -0.04 3.68 3.98 1ndfA1 PRO 223 HD3 0.21 0.24 0.25 -0.04 3.65 4.31 1ndfA1 LEU 224 H -0.37 0.47 0.06 -0.55 8.37 7.99 1ndfA1 LEU 224 HA -0.07 0.01 0.37 -0.75 4.35 3.91 1ndfA1 LEU 224 HB2 -0.20 0.07 0.01 -0.04 1.64 1.48 1ndfA1 LEU 224 HB3 -0.08 -0.08 0.01 -0.04 1.64 1.44 1ndfA1 LEU 224 HG -0.19 -0.07 -0.08 -0.04 1.64 1.26 1ndfA1 LEU 224 HD13 -0.56 -0.04 -0.50 -0.04 0.93 -0.21 1ndfA1 LEU 224 HD23 -0.09 0.02 -0.11 -0.04 0.89 0.67 1ndfA1 THR 225 H 0.04 -0.00 0.18 -0.55 8.28 7.95 1ndfA1 THR 225 HA 0.03 0.32 0.80 -0.75 4.39 4.79 1ndfA1 THR 225 HB 0.04 0.03 0.16 -0.04 4.32 4.51 1ndfA1 THR 225 HG23 0.06 0.05 -0.01 -0.04 1.22 1.29 1ndfA1 SER 226 H 0.05 0.27 0.14 -0.55 8.46 8.37 1ndfA1 SER 226 HA 0.02 0.15 0.29 -0.75 4.49 4.20 1ndfA1 SER 226 HB2 0.03 0.05 -0.07 -0.04 3.95 3.91 1ndfA1 SER 226 HB3 0.06 0.11 0.07 -0.04 3.93 4.13 1ndfA1 ASP 227 H 0.04 0.07 -0.34 -0.55 8.40 7.61 1ndfA1 ASP 227 HA 0.07 0.12 0.43 -0.75 4.63 4.51 1ndfA1 ASP 227 HB2 0.04 -0.06 0.09 -0.04 2.71 2.74 1ndfA1 ASP 227 HB3 0.05 0.04 -0.04 -0.04 2.70 2.72 1ndfA1 GLN 228 H 0.05 0.06 -0.03 -0.55 8.47 8.01 1ndfA1 GLN 228 HA 0.05 0.05 0.43 -0.75 4.36 4.15 1ndfA1 GLN 228 HB2 0.04 0.03 0.12 -0.04 2.15 2.30 1ndfA1 GLN 228 HB3 0.07 0.06 0.11 -0.04 2.02 2.22 1ndfA1 GLN 228 HG2 0.07 0.01 0.11 -0.04 2.40 2.54 1ndfA1 GLN 228 HG3 0.07 -0.08 0.16 -0.04 2.39 2.50 1ndfA1 GLN 228 HE21 0.20 0.07 -0.01 -0.04 6.97 7.18 1ndfA1 GLN 228 HE22 0.12 -0.06 0.06 -0.04 7.69 7.77 1ndfA1 ILE 229 H 0.02 0.72 -0.21 -0.55 8.25 8.23 1ndfA1 ILE 229 HA -0.04 0.06 0.38 -0.75 4.18 3.83 1ndfA1 ILE 229 HB 0.01 0.08 0.02 -0.04 1.89 1.95 1ndfA1 ILE 229 HG12 -0.09 -0.00 -0.08 -0.04 1.49 1.28 1ndfA1 ILE 229 HG13 -0.05 0.06 -0.22 -0.04 1.21 0.96 1ndfA1 ILE 229 HG23 -0.04 -0.00 -0.12 -0.04 0.93 0.73 1ndfA1 ILE 229 HD13 -0.08 0.01 -0.25 -0.04 0.88 0.52 1ndfA1 PHE 230 H 0.15 0.52 -0.24 -0.55 8.34 8.21 1ndfA1 PHE 230 HA -0.06 0.02 0.41 -0.75 4.62 4.23 1ndfA1 PHE 230 HB2 -0.05 0.08 0.15 -0.04 3.15 3.29 1ndfA1 PHE 230 HB3 -0.04 0.14 0.22 -0.04 3.06 3.35 1ndfA1 PHE 230 HD2 -0.07 0.07 -0.19 -0.04 7.28 7.05 1ndfA1 PHE 230 HE2 -0.11 -0.03 -0.07 -0.04 7.38 7.13 1ndfA1 PHE 230 HZ -0.12 -0.08 -0.02 -0.04 7.32 7.06 1ndfA1 VAL 231 H 0.07 0.52 -0.17 -0.55 8.24 8.10 1ndfA1 VAL 231 HA -0.16 -0.02 0.39 -0.75 4.13 3.59 1ndfA1 VAL 231 HB 0.01 0.22 0.19 -0.04 2.12 2.50 1ndfA1 VAL 231 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.85 1ndfA1 VAL 231 HG23 0.08 0.05 0.03 -0.04 0.95 1.08 1ndfA1 GLN 232 H -0.06 0.41 -0.28 -0.55 8.47 7.99 1ndfA1 GLN 232 HA -0.06 0.07 0.51 -0.75 4.36 4.13 1ndfA1 GLN 232 HB2 -0.06 0.13 0.20 -0.04 2.15 2.37 1ndfA1 GLN 232 HB3 -0.05 -0.05 0.02 -0.04 2.02 1.90 1ndfA1 GLN 232 HG2 -0.02 0.15 0.06 -0.04 2.40 2.55 1ndfA1 GLN 232 HG3 -0.04 0.01 0.00 -0.04 2.39 2.33 1ndfA1 GLN 232 HE21 0.00 0.47 -0.00 -0.04 6.97 7.39 1ndfA1 GLN 232 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.61 1ndfA1 LEU 233 H -0.15 0.75 0.02 -0.55 8.37 8.44 1ndfA1 LEU 233 HA -0.14 -0.00 0.37 -0.75 4.35 3.82 1ndfA1 LEU 233 HB2 -0.24 0.10 0.12 -0.04 1.64 1.58 1ndfA1 LEU 233 HB3 -0.16 -0.08 0.02 -0.04 1.64 1.38 1ndfA1 LEU 233 HG -0.07 0.24 0.00 -0.04 1.64 1.77 1ndfA1 LEU 233 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1ndfA1 LEU 233 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.68 1ndfA1 GLU 234 H -0.37 0.46 -0.53 -0.55 8.60 7.61 1ndfA1 GLU 234 HA -0.32 -0.04 0.39 -0.75 4.29 3.56 1ndfA1 GLU 234 HB2 -0.68 0.12 0.12 -0.04 2.09 1.60 1ndfA1 GLU 234 HB3 -0.23 0.26 0.18 -0.04 1.99 2.15 1ndfA1 GLU 234 HG2 -0.14 -0.02 -0.02 -0.04 2.34 2.12 1ndfA1 GLU 234 HG3 -0.10 -0.04 -0.13 -0.04 2.34 2.03 1ndfA1 LYS 235 H -0.12 0.48 -0.08 -0.55 8.42 8.14 1ndfA1 LYS 235 HA -0.03 -0.03 0.38 -0.75 4.32 3.89 1ndfA1 LYS 235 HB2 -0.05 0.15 0.18 -0.04 1.87 2.11 1ndfA1 LYS 235 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.73 1ndfA1 LYS 235 HG2 -0.02 -0.09 0.04 -0.04 1.46 1.35 1ndfA1 LYS 235 HG3 -0.06 0.23 0.16 -0.04 1.46 1.75 1ndfA1 LYS 235 HD2 -0.02 0.04 0.03 -0.04 1.69 1.70 1ndfA1 LYS 235 HD3 -0.01 -0.07 -0.01 -0.04 1.68 1.55 1ndfA1 LYS 235 HE2 -0.01 -0.09 -0.05 -0.04 2.99 2.80 1ndfA1 LYS 235 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.83 1ndfA1 ILE 236 H -0.14 0.49 -0.28 -0.55 8.25 7.77 1ndfA1 ILE 236 HA -0.42 0.05 0.30 -0.75 4.18 3.36 1ndfA1 ILE 236 HB -0.24 0.08 0.07 -0.04 1.89 1.75 1ndfA1 ILE 236 HG12 -0.16 -0.02 -0.07 -0.04 1.49 1.20 1ndfA1 ILE 236 HG13 -0.13 0.33 0.02 -0.04 1.21 1.39 1ndfA1 ILE 236 HG23 -1.01 -0.02 -0.24 -0.04 0.93 -0.38 1ndfA1 ILE 236 HD13 -0.07 -0.04 -0.16 -0.04 0.88 0.57 1ndfA1 TRP 237 H -0.01 0.57 -0.17 -0.55 7.97 7.82 1ndfA1 TRP 237 HA -0.23 0.05 0.32 -0.75 4.62 4.01 1ndfA1 TRP 237 HB2 -0.35 -0.04 0.05 -0.04 3.23 2.85 1ndfA1 TRP 237 HB3 -0.23 0.16 0.16 -0.04 3.23 3.28 1ndfA1 TRP 237 HD1 -0.09 0.07 -0.18 -0.04 7.22 6.97 1ndfA1 TRP 237 HE1 -0.02 -0.04 -0.07 -0.04 10.20 10.02 1ndfA1 TRP 237 HE3 -0.78 0.04 -0.04 -0.04 7.59 6.78 1ndfA1 TRP 237 HZ2 0.02 -0.04 -0.00 -0.04 7.44 7.38 1ndfA1 TRP 237 HZ3 0.12 0.02 -0.03 -0.04 7.13 7.20 1ndfA1 TRP 237 HH2 0.06 -0.03 0.01 -0.04 7.19 7.19 1ndfA1 ASN 238 H 0.08 0.51 -0.25 -0.55 8.53 8.33 1ndfA1 ASN 238 HA -0.15 -0.02 0.45 -0.75 4.76 4.29 1ndfA1 ASN 238 HB2 0.03 0.15 0.12 -0.04 2.88 3.14 1ndfA1 ASN 238 HB3 0.01 -0.06 0.04 -0.04 2.79 2.73 1ndfA1 ASN 238 HD21 0.10 -0.10 -0.05 -0.04 7.03 6.95 1ndfA1 ASN 238 HD22 0.06 0.08 -0.16 -0.04 7.74 7.68 1ndfA1 SER 239 H -0.10 0.42 -0.53 -0.55 8.46 7.70 1ndfA1 SER 239 HA 0.02 0.06 0.77 -0.75 4.49 4.59 1ndfA1 SER 239 HB2 0.13 0.12 0.10 -0.04 3.95 4.26 1ndfA1 SER 239 HB3 0.26 -0.11 0.18 -0.04 3.93 4.22 1ndfA1 SER 240 H -0.16 0.34 -0.49 -0.55 8.46 7.60 1ndfA1 SER 240 HA 0.04 0.03 0.60 -0.75 4.49 4.41 1ndfA1 SER 240 HB2 0.08 0.06 0.19 -0.04 3.95 4.24 1ndfA1 SER 240 HB3 0.47 0.03 -0.09 -0.04 3.93 4.30 1ndfA1 LEU 241 H -0.22 0.15 -0.04 -0.55 8.37 7.71 1ndfA1 LEU 241 HA -0.72 0.10 0.42 -0.75 4.35 3.40 1ndfA1 LEU 241 HB2 -0.20 -0.04 0.05 -0.04 1.64 1.41 1ndfA1 LEU 241 HB3 -0.29 -0.07 0.11 -0.04 1.64 1.35 1ndfA1 LEU 241 HG -0.33 0.07 0.13 -0.04 1.64 1.47 1ndfA1 LEU 241 HD13 -0.08 -0.03 0.08 -0.04 0.93 0.85 1ndfA1 LEU 241 HD23 -0.91 -0.01 -0.06 -0.04 0.89 -0.14 1ndfA1 GLN 242 H -0.17 0.09 -0.41 -0.55 8.47 7.45 1ndfA1 GLN 242 HA -0.16 0.20 0.97 -0.75 4.36 4.62 1ndfA1 GLN 242 HB2 -0.09 -0.00 -0.13 -0.04 2.15 1.89 1ndfA1 GLN 242 HB3 -0.08 -0.01 -0.05 -0.04 2.02 1.83 1ndfA1 GLN 242 HG2 -0.07 -0.05 -0.18 -0.04 2.40 2.05 1ndfA1 GLN 242 HG3 -0.08 0.01 0.04 -0.04 2.39 2.32 1ndfA1 GLN 242 HE21 -0.03 -0.01 -0.05 -0.04 6.97 6.85 1ndfA1 GLN 242 HE22 -0.03 -0.02 -0.10 -0.04 7.69 7.50 1ndfA1 SER 243 H -0.13 0.16 0.05 -0.55 8.46 7.98 1ndfA1 SER 243 HA -0.18 0.26 1.00 -0.75 4.49 4.82 1ndfA1 SER 243 HB2 -0.32 0.05 -0.04 -0.04 3.95 3.59 1ndfA1 SER 243 HB3 -0.22 -0.03 0.19 -0.04 3.93 3.84 1ndfA1 ASN 244 H -0.05 0.20 -0.01 -0.55 8.53 8.12 1ndfA1 ASN 244 HA -0.02 0.21 0.77 -0.75 4.76 4.97 1ndfA1 ASN 244 HB2 -0.01 -0.01 0.15 -0.04 2.88 2.97 1ndfA1 ASN 244 HB3 -0.03 0.01 -0.11 -0.04 2.79 2.62 1ndfA1 ASN 244 HD21 -0.01 0.00 -0.06 -0.04 7.03 6.92 1ndfA1 ASN 244 HD22 -0.00 -0.01 0.00 -0.04 7.74 7.68 1ndfA1 LYS 245 H 0.02 0.15 0.04 -0.55 8.42 8.08 1ndfA1 LYS 245 HA 0.06 0.11 0.80 -0.75 4.32 4.54 1ndfA1 LYS 245 HB2 0.13 0.13 -0.03 -0.04 1.87 2.06 1ndfA1 LYS 245 HB3 0.10 -0.03 0.13 -0.04 1.79 1.95 1ndfA1 LYS 245 HG2 0.02 -0.05 0.07 -0.04 1.46 1.45 1ndfA1 LYS 245 HG3 0.06 0.08 0.03 -0.04 1.46 1.59 1ndfA1 LYS 245 HD2 0.02 -0.04 -0.42 -0.04 1.69 1.21 1ndfA1 LYS 245 HD3 0.01 0.03 -0.07 -0.04 1.68 1.61 1ndfA1 LYS 245 HE2 0.04 0.02 0.04 -0.04 2.99 3.05 1ndfA1 LYS 245 HE3 0.06 -0.02 0.07 -0.04 2.99 3.06 1ndfA1 GLU 246 H 0.08 0.07 0.15 -0.55 8.60 8.36 1ndfA1 GLU 246 HA 0.07 0.15 0.44 -0.75 4.29 4.19 1ndfA1 GLU 246 HB2 0.04 -0.05 0.11 -0.04 2.09 2.16 1ndfA1 GLU 246 HB3 0.02 0.02 -0.05 -0.04 1.99 1.93 1ndfA1 GLU 246 HG2 0.04 0.01 0.06 -0.04 2.34 2.41 1ndfA1 GLU 246 HG3 0.03 -0.07 0.01 -0.04 2.34 2.27 1ndfA1 PRO 247 HA -0.10 0.21 0.58 -0.51 4.44 4.62 1ndfA1 PRO 247 HB2 -0.34 -0.10 0.22 -0.04 2.28 2.02 1ndfA1 PRO 247 HB3 -0.80 0.10 0.11 -0.04 2.02 1.38 1ndfA1 PRO 247 HG2 -0.10 -0.02 0.09 -0.04 2.03 1.96 1ndfA1 PRO 247 HG3 -0.11 0.05 0.07 -0.04 2.03 2.01 1ndfA1 PRO 247 HD2 0.01 0.02 0.13 -0.04 3.68 3.80 1ndfA1 PRO 247 HD3 0.07 0.25 0.17 -0.04 3.65 4.10 1ndfA1 VAL 248 H -0.01 0.59 0.12 -0.55 8.24 8.39 1ndfA1 VAL 248 HA -0.10 -0.00 0.31 -0.75 4.13 3.58 1ndfA1 VAL 248 HB -0.33 0.09 0.11 -0.04 2.12 1.94 1ndfA1 VAL 248 HG13 -0.42 -0.01 -0.09 -0.04 0.97 0.41 1ndfA1 VAL 248 HG23 -0.25 0.04 0.01 -0.04 0.95 0.71 1ndfA1 GLY 249 H 0.16 0.21 -0.14 -0.55 8.43 8.11 1ndfA1 GLY 249 HA2 0.11 -0.02 0.41 -0.51 4.01 4.01 1ndfA1 GLY 249 HA3 0.29 0.40 0.39 -0.51 4.01 4.58 1ndfA1 ILE 250 H -0.12 0.43 -0.39 -0.55 8.25 7.62 1ndfA1 ILE 250 HA -0.05 0.13 0.29 -0.75 4.18 3.80 1ndfA1 ILE 250 HB -0.12 -0.04 0.00 -0.04 1.89 1.68 1ndfA1 ILE 250 HG12 -0.11 -0.04 -0.11 -0.04 1.49 1.19 1ndfA1 ILE 250 HG13 -0.05 0.05 -0.10 -0.04 1.21 1.07 1ndfA1 ILE 250 HG23 -0.12 0.11 -0.08 -0.04 0.93 0.79 1ndfA1 ILE 250 HD13 -0.06 -0.02 -0.10 -0.04 0.88 0.66 1ndfA1 LEU 251 H -0.36 0.58 -0.43 -0.55 8.37 7.61 1ndfA1 LEU 251 HA -0.35 0.01 0.40 -0.75 4.35 3.65 1ndfA1 LEU 251 HB2 -0.82 0.12 0.06 -0.04 1.64 0.97 1ndfA1 LEU 251 HB3 -0.68 -0.07 -0.02 -0.04 1.64 0.84 1ndfA1 LEU 251 HG -0.17 0.08 0.07 -0.04 1.64 1.57 1ndfA1 LEU 251 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.95 1ndfA1 LEU 251 HD23 -0.03 -0.04 -0.24 -0.04 0.89 0.54 1ndfA1 THR 252 H -0.89 0.46 -0.26 -0.55 8.28 7.05 1ndfA1 THR 252 HA -2.05 0.10 0.36 -0.75 4.39 2.05 1ndfA1 THR 252 HB -0.55 -0.04 0.06 -0.04 4.32 3.74 1ndfA1 THR 252 HG23 -1.82 0.00 0.03 -0.04 1.22 -0.61 1ndfA1 SER 253 H -0.40 0.36 -0.68 -0.55 8.46 7.19 1ndfA1 SER 253 HA -0.38 0.10 0.81 -0.75 4.49 4.26 1ndfA1 SER 253 HB2 -0.40 -0.05 0.13 -0.04 3.95 3.59 1ndfA1 SER 253 HB3 -0.46 -0.01 -0.01 -0.04 3.93 3.41 1ndfA1 ASN 254 H -0.31 0.32 -0.22 -0.55 8.53 7.77 1ndfA1 ASN 254 HA -0.07 0.12 0.67 -0.75 4.76 4.72 1ndfA1 ASN 254 HB2 -0.11 0.04 0.11 -0.04 2.88 2.89 1ndfA1 ASN 254 HB3 0.03 0.03 0.02 -0.04 2.79 2.83 1ndfA1 ASN 254 HD21 -0.01 0.01 -0.12 -0.04 7.03 6.88 1ndfA1 ASN 254 HD22 -0.02 0.02 -0.07 -0.04 7.74 7.63 1ndfA1 HIS 255 H 0.10 0.05 0.16 -0.55 8.41 8.17 1ndfA1 HIS 255 HA -0.07 0.18 0.38 -0.75 4.63 4.37 1ndfA1 HIS 255 HB2 -0.05 0.05 0.19 -0.04 3.26 3.41 1ndfA1 HIS 255 HB3 -0.02 -0.20 0.11 -0.04 3.20 3.04 1ndfA1 HIS 255 HD2 -0.12 0.01 0.06 -0.04 6.97 6.87 1ndfA1 HIS 255 HE1 -0.07 0.04 0.01 -0.04 7.75 7.69 1ndfA1 ARG 256 H -0.46 0.81 0.16 -0.55 8.46 8.42 1ndfA1 ARG 256 HA 0.11 0.06 0.35 -0.75 4.34 4.10 1ndfA1 ARG 256 HB2 -0.15 -0.01 0.08 -0.04 1.90 1.78 1ndfA1 ARG 256 HB3 -0.04 -0.04 0.01 -0.04 1.80 1.69 1ndfA1 ARG 256 HG2 -0.28 0.20 -0.27 -0.04 1.67 1.28 1ndfA1 ARG 256 HG3 -0.12 0.22 0.02 -0.04 1.67 1.74 1ndfA1 ARG 256 HD2 0.02 -0.02 -0.17 -0.04 3.22 3.01 1ndfA1 ARG 256 HD3 -0.05 -0.01 -0.06 -0.04 3.22 3.06 1ndfA1 ASN 257 H 0.45 0.14 -0.13 -0.55 8.53 8.45 1ndfA1 ASN 257 HA 0.07 0.22 0.42 -0.75 4.76 4.71 1ndfA1 ASN 257 HB2 0.20 -0.08 0.07 -0.04 2.88 3.03 1ndfA1 ASN 257 HB3 0.05 -0.00 -0.03 -0.04 2.79 2.76 1ndfA1 ASN 257 HD21 0.06 0.05 0.02 -0.04 7.03 7.13 1ndfA1 ASN 257 HD22 -0.00 -0.06 0.01 -0.04 7.74 7.65 1ndfA1 THR 258 H 0.21 0.08 -0.35 -0.55 8.28 7.67 1ndfA1 THR 258 HA 0.07 0.06 0.40 -0.75 4.39 4.18 1ndfA1 THR 258 HB 0.13 0.13 0.06 -0.04 4.32 4.60 1ndfA1 THR 258 HG23 0.07 -0.01 -0.08 -0.04 1.22 1.16 1ndfA1 TRP 259 H 0.28 0.75 -0.10 -0.55 7.97 8.36 1ndfA1 TRP 259 HA -0.00 -0.04 0.34 -0.75 4.62 4.17 1ndfA1 TRP 259 HB2 -0.06 0.07 -0.00 -0.04 3.23 3.20 1ndfA1 TRP 259 HB3 -0.06 0.08 -0.00 -0.04 3.23 3.21 1ndfA1 TRP 259 HD1 -0.13 0.07 -0.09 -0.04 7.22 7.03 1ndfA1 TRP 259 HE1 -0.25 0.03 -0.06 -0.04 10.20 9.88 1ndfA1 TRP 259 HE3 0.01 -0.06 0.04 -0.04 7.59 7.55 1ndfA1 TRP 259 HZ2 -0.13 0.04 -0.07 -0.04 7.44 7.25 1ndfA1 TRP 259 HZ3 0.07 -0.03 -0.23 -0.04 7.13 6.89 1ndfA1 TRP 259 HH2 0.25 0.01 -0.09 -0.04 7.19 7.33 1ndfA1 ALA 260 H 0.06 0.47 -0.57 -0.55 8.40 7.81 1ndfA1 ALA 260 HA -0.32 -0.01 0.23 -0.75 4.34 3.49 1ndfA1 ALA 260 HB3 -0.05 0.07 -0.13 -0.04 1.41 1.25 1ndfA1 LYS 261 H 0.03 0.39 -0.23 -0.55 8.42 8.05 1ndfA1 LYS 261 HA 0.00 0.04 0.42 -0.75 4.32 4.04 1ndfA1 LYS 261 HB2 0.02 0.07 0.11 -0.04 1.87 2.03 1ndfA1 LYS 261 HB3 0.05 0.09 0.15 -0.04 1.79 2.04 1ndfA1 LYS 261 HG2 0.03 -0.05 -0.20 -0.04 1.46 1.19 1ndfA1 LYS 261 HG3 0.01 -0.02 0.01 -0.04 1.46 1.43 1ndfA1 LYS 261 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1ndfA1 LYS 261 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.64 1ndfA1 LYS 261 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.88 1ndfA1 LYS 261 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 1ndfA1 ALA 262 H 0.14 0.60 -0.06 -0.55 8.40 8.53 1ndfA1 ALA 262 HA 0.11 -0.03 0.39 -0.75 4.34 4.06 1ndfA1 ALA 262 HB3 0.37 0.01 0.05 -0.04 1.41 1.80 1ndfA1 TYR 263 H -0.16 0.77 -0.23 -0.55 8.29 8.12 1ndfA1 TYR 263 HA -0.31 -0.05 0.36 -0.75 4.56 3.81 1ndfA1 TYR 263 HB2 -2.48 0.03 0.06 -0.04 3.06 0.63 1ndfA1 TYR 263 HB3 -0.74 0.13 0.12 -0.04 2.98 2.45 1ndfA1 TYR 263 HD2 -0.29 -0.00 -0.10 -0.04 7.15 6.72 1ndfA1 TYR 263 HE2 0.11 0.00 -0.09 -0.04 6.85 6.84 1ndfA1 ASN 264 H -0.04 0.56 -0.16 -0.55 8.53 8.35 1ndfA1 ASN 264 HA -0.15 0.02 0.29 -0.75 4.76 4.17 1ndfA1 ASN 264 HB2 -0.00 0.11 0.11 -0.04 2.88 3.06 1ndfA1 ASN 264 HB3 -0.02 0.09 0.10 -0.04 2.79 2.92 1ndfA1 ASN 264 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 1ndfA1 ASN 264 HD22 0.00 0.04 0.00 -0.04 7.74 7.75 1ndfA1 ASN 265 H -0.02 0.38 -0.46 -0.55 8.53 7.88 1ndfA1 ASN 265 HA -0.02 0.04 0.49 -0.75 4.76 4.52 1ndfA1 ASN 265 HB2 0.01 0.02 0.06 -0.04 2.88 2.94 1ndfA1 ASN 265 HB3 0.04 0.12 0.15 -0.04 2.79 3.05 1ndfA1 ASN 265 HD21 0.03 -0.18 -0.12 -0.04 7.03 6.72 1ndfA1 ASN 265 HD22 0.05 0.07 -0.11 -0.04 7.74 7.71 1ndfA1 LEU 266 H 0.02 0.78 0.09 -0.55 8.37 8.71 1ndfA1 LEU 266 HA 0.07 -0.12 0.40 -0.75 4.35 3.95 1ndfA1 LEU 266 HB2 0.19 -0.01 0.13 -0.04 1.64 1.90 1ndfA1 LEU 266 HB3 0.08 0.18 0.17 -0.04 1.64 2.02 1ndfA1 LEU 266 HG 0.24 -0.01 -0.22 -0.04 1.64 1.60 1ndfA1 LEU 266 HD13 0.15 -0.04 0.06 -0.04 0.93 1.06 1ndfA1 LEU 266 HD23 0.47 0.00 -0.06 -0.04 0.89 1.26 1ndfA1 ILE 267 H -0.18 0.53 -0.50 -0.55 8.25 7.56 1ndfA1 ILE 267 HA -0.04 0.02 0.59 -0.75 4.18 3.98 1ndfA1 ILE 267 HB -0.15 -0.06 0.09 -0.04 1.89 1.73 1ndfA1 ILE 267 HG12 -0.41 0.32 -0.02 -0.04 1.49 1.34 1ndfA1 ILE 267 HG13 -0.17 0.09 -0.17 -0.04 1.21 0.92 1ndfA1 ILE 267 HG23 -0.38 -0.01 -0.12 -0.04 0.93 0.39 1ndfA1 ILE 267 HD13 -0.38 -0.04 -0.10 -0.04 0.88 0.33 1ndfA1 LYS 268 H -0.03 0.63 -0.29 -0.55 8.42 8.18 1ndfA1 LYS 268 HA -0.03 0.08 0.48 -0.75 4.32 4.10 1ndfA1 LYS 268 HB2 -0.01 0.01 0.15 -0.04 1.87 1.99 1ndfA1 LYS 268 HB3 -0.01 -0.10 0.06 -0.04 1.79 1.70 1ndfA1 LYS 268 HG2 -0.02 -0.04 0.07 -0.04 1.46 1.42 1ndfA1 LYS 268 HG3 -0.03 0.25 0.21 -0.04 1.46 1.84 1ndfA1 LYS 268 HD2 -0.00 -0.03 0.09 -0.04 1.69 1.72 1ndfA1 LYS 268 HD3 -0.00 -0.08 0.04 -0.04 1.68 1.59 1ndfA1 LYS 268 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1ndfA1 LYS 268 HE3 -0.02 0.07 -0.07 -0.04 2.99 2.94 1ndfA1 ASP 269 H 0.00 0.22 -0.10 -0.55 8.40 7.98 1ndfA1 ASP 269 HA -0.01 0.09 0.60 -0.75 4.63 4.56 1ndfA1 ASP 269 HB2 0.02 0.09 0.15 -0.04 2.71 2.92 1ndfA1 ASP 269 HB3 0.03 0.04 0.25 -0.04 2.70 2.98 1ndfA1 LYS 270 H -0.02 0.19 0.20 -0.55 8.42 8.25 1ndfA1 LYS 270 HA -0.03 0.17 0.29 -0.75 4.32 4.00 1ndfA1 LYS 270 HB2 -0.03 0.06 0.10 -0.04 1.87 1.96 1ndfA1 LYS 270 HB3 -0.02 0.06 0.16 -0.04 1.79 1.95 1ndfA1 LYS 270 HG2 -0.03 -0.09 0.05 -0.04 1.46 1.35 1ndfA1 LYS 270 HG3 -0.04 0.03 -0.29 -0.04 1.46 1.12 1ndfA1 LYS 270 HD2 -0.02 0.04 -0.00 -0.04 1.69 1.66 1ndfA1 LYS 270 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 1ndfA1 LYS 270 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1ndfA1 LYS 270 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.94 1ndfA1 VAL 271 H -0.04 0.00 -0.34 -0.55 8.24 7.31 1ndfA1 VAL 271 HA -0.09 0.16 0.54 -0.75 4.13 3.99 1ndfA1 VAL 271 HB -0.05 -0.10 0.07 -0.04 2.12 2.00 1ndfA1 VAL 271 HG13 -0.12 0.05 -0.16 -0.04 0.97 0.70 1ndfA1 VAL 271 HG23 -0.05 0.01 0.00 -0.04 0.95 0.87 1ndfA1 ASN 272 H -0.03 0.04 -0.04 -0.55 8.53 7.96 1ndfA1 ASN 272 HA -0.22 0.10 0.48 -0.75 4.76 4.38 1ndfA1 ASN 272 HB2 0.05 0.16 0.29 -0.04 2.88 3.35 1ndfA1 ASN 272 HB3 0.23 0.03 0.06 -0.04 2.79 3.07 1ndfA1 ASN 272 HD21 0.12 0.15 0.19 -0.04 7.03 7.45 1ndfA1 ASN 272 HD22 0.10 0.37 0.28 -0.04 7.74 8.45 1ndfA1 ARG 273 H -0.04 0.66 -0.08 -0.55 8.46 8.45 1ndfA1 ARG 273 HA -0.04 0.01 0.33 -0.75 4.34 3.88 1ndfA1 ARG 273 HB2 -0.05 0.28 0.03 -0.04 1.90 2.12 1ndfA1 ARG 273 HB3 -0.04 -0.02 -0.01 -0.04 1.80 1.69 1ndfA1 ARG 273 HG2 -0.03 -0.03 -0.14 -0.04 1.67 1.43 1ndfA1 ARG 273 HG3 -0.04 -0.04 0.03 -0.04 1.67 1.58 1ndfA1 ARG 273 HD2 -0.02 -0.05 -0.03 -0.04 3.22 3.08 1ndfA1 ARG 273 HD3 -0.04 0.21 0.00 -0.04 3.22 3.35 1ndfA1 GLU 274 H -0.10 0.26 -0.61 -0.55 8.60 7.61 1ndfA1 GLU 274 HA -0.09 0.02 0.41 -0.75 4.29 3.88 1ndfA1 GLU 274 HB2 -0.09 0.09 0.18 -0.04 2.09 2.23 1ndfA1 GLU 274 HB3 -0.14 0.16 0.22 -0.04 1.99 2.20 1ndfA1 GLU 274 HG2 -0.14 -0.01 -0.21 -0.04 2.34 1.94 1ndfA1 GLU 274 HG3 -0.10 -0.03 0.03 -0.04 2.34 2.20 1ndfA1 SER 275 H -0.26 0.49 -0.08 -0.55 8.46 8.06 1ndfA1 SER 275 HA -0.30 0.01 0.44 -0.75 4.49 3.89 1ndfA1 SER 275 HB2 -0.88 0.04 0.18 -0.04 3.95 3.26 1ndfA1 SER 275 HB3 -0.79 -0.04 -0.06 -0.04 3.93 3.00 1ndfA1 VAL 276 H -0.17 0.80 0.04 -0.55 8.24 8.36 1ndfA1 VAL 276 HA -0.34 -0.02 0.32 -0.75 4.13 3.34 1ndfA1 VAL 276 HB 0.03 0.08 0.05 -0.04 2.12 2.23 1ndfA1 VAL 276 HG13 0.33 -0.00 -0.19 -0.04 0.97 1.07 1ndfA1 VAL 276 HG23 0.30 0.01 -0.06 -0.04 0.95 1.15 1ndfA1 ASN 277 H -0.09 0.53 -0.40 -0.55 8.53 8.03 1ndfA1 ASN 277 HA -0.01 0.00 0.31 -0.75 4.76 4.31 1ndfA1 ASN 277 HB2 -0.03 0.17 0.12 -0.04 2.88 3.10 1ndfA1 ASN 277 HB3 -0.08 0.10 0.05 -0.04 2.79 2.82 1ndfA1 ASN 277 HD21 0.03 -0.03 -0.06 -0.04 7.03 6.92 1ndfA1 ASN 277 HD22 -0.02 -0.00 -0.05 -0.04 7.74 7.62 1ndfA1 SER 278 H -0.16 0.40 -0.32 -0.55 8.46 7.83 1ndfA1 SER 278 HA -0.10 0.01 0.38 -0.75 4.49 4.03 1ndfA1 SER 278 HB2 -0.19 0.06 0.10 -0.04 3.95 3.88 1ndfA1 SER 278 HB3 -0.18 0.10 0.11 -0.04 3.93 3.92 1ndfA1 ILE 279 H -0.26 0.55 -0.16 -0.55 8.25 7.83 1ndfA1 ILE 279 HA -0.15 -0.03 0.33 -0.75 4.18 3.58 1ndfA1 ILE 279 HB -0.70 0.15 0.13 -0.04 1.89 1.42 1ndfA1 ILE 279 HG12 -0.43 -0.07 -0.06 -0.04 1.49 0.88 1ndfA1 ILE 279 HG13 -0.48 0.24 -0.02 -0.04 1.21 0.91 1ndfA1 ILE 279 HG23 -0.92 -0.02 -0.17 -0.04 0.93 -0.23 1ndfA1 ILE 279 HD13 -1.48 -0.03 -0.11 -0.04 0.88 -0.78 1ndfA1 GLN 280 H -0.15 0.58 -0.13 -0.55 8.47 8.22 1ndfA1 GLN 280 HA 0.06 0.01 0.23 -0.75 4.36 3.91 1ndfA1 GLN 280 HB2 0.02 0.05 -0.04 -0.04 2.15 2.13 1ndfA1 GLN 280 HB3 0.19 -0.05 -0.11 -0.04 2.02 2.02 1ndfA1 GLN 280 HG2 0.24 -0.07 -0.08 -0.04 2.40 2.45 1ndfA1 GLN 280 HG3 0.05 0.44 0.02 -0.04 2.39 2.86 1ndfA1 GLN 280 HE21 0.25 -0.05 -0.13 -0.04 6.97 7.00 1ndfA1 GLN 280 HE22 0.19 0.04 -0.12 -0.04 7.69 7.76 1ndfA1 LYS 281 H -0.23 0.33 -0.46 -0.55 8.42 7.50 1ndfA1 LYS 281 HA -0.81 0.08 0.52 -0.75 4.32 3.36 1ndfA1 LYS 281 HB2 -0.20 0.06 0.07 -0.04 1.87 1.77 1ndfA1 LYS 281 HB3 -0.38 -0.09 -0.00 -0.04 1.79 1.27 1ndfA1 LYS 281 HG2 -2.80 -0.05 -0.08 -0.04 1.46 -1.50 1ndfA1 LYS 281 HG3 -0.63 0.15 -0.02 -0.04 1.46 0.92 1ndfA1 LYS 281 HD2 -0.25 -0.00 -0.03 -0.04 1.69 1.37 1ndfA1 LYS 281 HD3 -0.15 -0.07 -0.06 -0.04 1.68 1.36 1ndfA1 LYS 281 HE2 -0.13 0.05 -0.18 -0.04 2.99 2.68 1ndfA1 LYS 281 HE3 -0.09 -0.01 -0.08 -0.04 2.99 2.77 1ndfA1 SER 282 H -0.13 0.39 -0.20 -0.55 8.46 7.96 1ndfA1 SER 282 HA -0.86 0.04 0.33 -0.75 4.49 3.25 1ndfA1 SER 282 HB2 -0.23 -0.25 0.09 -0.04 3.95 3.52 1ndfA1 SER 282 HB3 -0.06 0.04 -0.05 -0.04 3.93 3.82 1ndfA1 ILE 283 H -0.37 0.59 0.43 -0.55 8.25 8.35 1ndfA1 ILE 283 HA 0.01 0.03 0.53 -0.75 4.18 4.00 1ndfA1 ILE 283 HB -0.32 -0.07 0.03 -0.04 1.89 1.49 1ndfA1 ILE 283 HG12 -0.02 0.09 -0.02 -0.04 1.49 1.50 1ndfA1 ILE 283 HG13 -0.19 0.23 -0.01 -0.04 1.21 1.20 1ndfA1 ILE 283 HG23 0.27 -0.01 -0.05 -0.04 0.93 1.10 1ndfA1 ILE 283 HD13 0.13 -0.02 -0.17 -0.04 0.88 0.78 1ndfA1 PHE 284 H -0.30 0.17 0.04 -0.55 8.34 7.69 1ndfA1 PHE 284 HA 0.10 0.16 0.43 -0.75 4.62 4.55 1ndfA1 PHE 284 HB2 0.31 0.07 0.14 -0.04 3.15 3.63 1ndfA1 PHE 284 HB3 0.17 0.20 0.16 -0.04 3.06 3.55 1ndfA1 PHE 284 HD2 0.11 0.08 -0.42 -0.04 7.28 7.01 1ndfA1 PHE 284 HE2 -0.14 -0.01 -0.15 -0.04 7.38 7.04 1ndfA1 PHE 284 HZ -0.22 -0.02 -0.04 -0.04 7.32 7.00 1ndfA1 THR 285 H 0.38 0.64 0.36 -0.55 8.28 9.11 1ndfA1 THR 285 HA 0.14 0.30 1.21 -0.75 4.39 5.29 1ndfA1 THR 285 HB 0.22 0.03 0.16 -0.04 4.32 4.69 1ndfA1 THR 285 HG23 0.21 -0.02 -0.30 -0.04 1.22 1.06 1ndfA1 VAL 286 H 0.15 0.68 0.42 -0.55 8.24 8.95 1ndfA1 VAL 286 HA 0.27 0.27 1.03 -0.75 4.13 4.95 1ndfA1 VAL 286 HB 0.09 -0.06 0.17 -0.04 2.12 2.28 1ndfA1 VAL 286 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.87 1ndfA1 VAL 286 HG23 0.26 0.01 -0.13 -0.04 0.95 1.05 1ndfA1 CYS 287 H 0.16 0.82 0.37 -0.55 8.50 9.30 1ndfA1 CYS 287 HA 0.09 0.16 1.01 -0.75 4.58 5.09 1ndfA1 CYS 287 HB2 0.11 -0.13 0.17 -0.04 2.97 3.08 1ndfA1 CYS 287 HB3 0.09 0.10 0.01 -0.04 2.97 3.12 1ndfA1 LEU 288 H 0.12 0.58 0.23 -0.55 8.37 8.76 1ndfA1 LEU 288 HA 0.12 0.19 0.73 -0.75 4.35 4.64 1ndfA1 LEU 288 HB2 0.18 -0.02 0.22 -0.04 1.64 1.99 1ndfA1 LEU 288 HB3 0.09 -0.00 0.05 -0.04 1.64 1.73 1ndfA1 LEU 288 HG 0.05 0.00 -0.10 -0.04 1.64 1.55 1ndfA1 LEU 288 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.71 1ndfA1 LEU 288 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.74 1ndfA1 ASP 289 H 0.16 0.41 0.06 -0.55 8.40 8.49 1ndfA1 ASP 289 HA 0.17 0.02 0.43 -0.75 4.63 4.50 1ndfA1 ASP 289 HB2 0.16 -0.05 -0.04 -0.04 2.71 2.74 1ndfA1 ASP 289 HB3 0.16 0.04 -0.05 -0.04 2.70 2.81 1ndfA1 LYS 290 H 0.15 0.13 0.15 -0.55 8.42 8.29 1ndfA1 LYS 290 HA 0.17 0.10 0.67 -0.75 4.32 4.51 1ndfA1 LYS 290 HB2 0.05 -0.01 0.10 -0.04 1.87 1.98 1ndfA1 LYS 290 HB3 0.03 -0.03 0.11 -0.04 1.79 1.86 1ndfA1 LYS 290 HG2 0.13 -0.10 0.06 -0.04 1.46 1.52 1ndfA1 LYS 290 HG3 0.09 0.19 -0.18 -0.04 1.46 1.51 1ndfA1 LYS 290 HD2 0.04 0.15 0.03 -0.04 1.69 1.88 1ndfA1 LYS 290 HD3 -0.05 -0.05 0.01 -0.04 1.68 1.55 1ndfA1 LYS 290 HE2 -0.35 -0.03 0.00 -0.04 2.99 2.58 1ndfA1 LYS 290 HE3 -0.18 -0.08 0.05 -0.04 2.99 2.74 1ndfA1 GLN 291 H 0.13 0.09 0.15 -0.55 8.47 8.30 1ndfA1 GLN 291 HA 0.13 -0.08 0.37 -0.75 4.36 4.02 1ndfA1 GLN 291 HB2 0.11 -0.00 0.12 -0.04 2.15 2.34 1ndfA1 GLN 291 HB3 0.09 0.00 0.08 -0.04 2.02 2.15 1ndfA1 GLN 291 HG2 0.09 0.08 -0.23 -0.04 2.40 2.30 1ndfA1 GLN 291 HG3 0.09 -0.03 0.05 -0.04 2.39 2.46 1ndfA1 GLN 291 HE21 0.05 -0.02 -0.00 -0.04 6.97 6.96 1ndfA1 GLN 291 HE22 0.06 0.01 -0.00 -0.04 7.69 7.72 1ndfA1 VAL 292 H 0.13 0.11 0.19 -0.55 8.24 8.12 1ndfA1 VAL 292 HA 0.17 0.24 0.84 -0.75 4.13 4.62 1ndfA1 VAL 292 HB 0.33 0.05 0.07 -0.04 2.12 2.53 1ndfA1 VAL 292 HG13 0.27 0.06 -0.17 -0.04 0.97 1.08 1ndfA1 VAL 292 HG23 0.16 -0.02 -0.11 -0.04 0.95 0.94 1ndfA1 PRO 293 HA 0.09 -0.02 0.45 -0.51 4.44 4.45 1ndfA1 PRO 293 HB2 0.17 0.00 0.02 -0.04 2.28 2.43 1ndfA1 PRO 293 HB3 0.11 0.04 0.07 -0.04 2.02 2.19 1ndfA1 PRO 293 HG2 0.26 0.04 0.07 -0.04 2.03 2.36 1ndfA1 PRO 293 HG3 0.11 0.04 0.07 -0.04 2.03 2.21 1ndfA1 PRO 293 HD2 0.46 0.10 0.17 -0.04 3.68 4.36 1ndfA1 PRO 293 HD3 0.21 0.19 0.21 -0.04 3.65 4.22 1ndfA1 ARG 294 H 0.05 0.07 0.20 -0.55 8.46 8.23 1ndfA1 ARG 294 HA 0.06 0.06 0.54 -0.75 4.34 4.24 1ndfA1 ARG 294 HB2 0.02 0.02 0.15 -0.04 1.90 2.05 1ndfA1 ARG 294 HB3 0.01 -0.04 0.12 -0.04 1.80 1.85 1ndfA1 ARG 294 HG2 -0.03 0.08 -0.14 -0.04 1.67 1.54 1ndfA1 ARG 294 HG3 -0.04 -0.02 0.10 -0.04 1.67 1.66 1ndfA1 ARG 294 HD2 -0.03 0.01 0.04 -0.04 3.22 3.19 1ndfA1 ARG 294 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.12 1ndfA1 VAL 295 H 0.02 0.13 0.17 -0.55 8.24 8.01 1ndfA1 VAL 295 HA -0.05 0.22 0.87 -0.75 4.13 4.42 1ndfA1 VAL 295 HB -0.29 -0.09 0.07 -0.04 2.12 1.77 1ndfA1 VAL 295 HG13 -0.25 0.07 -0.16 -0.04 0.97 0.58 1ndfA1 VAL 295 HG23 -0.11 0.02 -0.17 -0.04 0.95 0.65 1ndfA1 SER 296 H -0.06 0.15 0.11 -0.55 8.46 8.12 1ndfA1 SER 296 HA -0.03 0.11 0.49 -0.75 4.49 4.31 1ndfA1 SER 296 HB2 -0.01 -0.03 0.09 -0.04 3.95 3.95 1ndfA1 SER 296 HB3 -0.02 0.10 0.13 -0.04 3.93 4.10 1ndfA1 ASP 297 H -0.04 0.21 0.22 -0.55 8.40 8.24 1ndfA1 ASP 297 HA -0.01 0.09 0.40 -0.75 4.63 4.35 1ndfA1 ASP 297 HB2 -0.03 -0.01 0.14 -0.04 2.71 2.76 1ndfA1 ASP 297 HB3 -0.04 0.05 0.09 -0.04 2.70 2.76 1ndfA1 ASP 298 H 0.00 0.07 -0.29 -0.55 8.40 7.64 1ndfA1 ASP 298 HA 0.03 0.14 0.49 -0.75 4.63 4.54 1ndfA1 ASP 298 HB2 0.03 0.06 0.13 -0.04 2.71 2.88 1ndfA1 ASP 298 HB3 0.01 0.00 0.09 -0.04 2.70 2.76 1ndfA1 VAL 299 H 0.03 0.51 -0.28 -0.55 8.24 7.95 1ndfA1 VAL 299 HA 0.06 0.21 0.94 -0.75 4.13 4.59 1ndfA1 VAL 299 HB 0.14 0.01 0.16 -0.04 2.12 2.39 1ndfA1 VAL 299 HG13 0.04 -0.00 -0.13 -0.04 0.97 0.84 1ndfA1 VAL 299 HG23 -0.11 0.02 -0.08 -0.04 0.95 0.74 1ndfA1 TYR 300 H 0.13 0.28 -0.13 -0.55 8.29 8.01 1ndfA1 TYR 300 HA -0.08 0.05 0.34 -0.75 4.56 4.12 1ndfA1 TYR 300 HB2 -0.05 0.03 0.02 -0.04 3.06 3.01 1ndfA1 TYR 300 HB3 -0.02 0.09 0.16 -0.04 2.98 3.17 1ndfA1 TYR 300 HD2 -0.03 -0.01 -0.03 -0.04 7.15 7.04 1ndfA1 TYR 300 HE2 -0.01 0.03 -0.03 -0.04 6.85 6.79 1ndfA1 ARG 301 H 0.07 0.21 -0.10 -0.55 8.46 8.08 1ndfA1 ARG 301 HA -0.23 0.09 0.41 -0.75 4.34 3.84 1ndfA1 ARG 301 HB2 0.01 0.02 0.04 -0.04 1.90 1.93 1ndfA1 ARG 301 HB3 -0.04 0.04 -0.07 -0.04 1.80 1.69 1ndfA1 ARG 301 HG2 0.00 0.03 -0.01 -0.04 1.67 1.66 1ndfA1 ARG 301 HG3 0.09 -0.02 0.02 -0.04 1.67 1.72 1ndfA1 ARG 301 HD2 0.06 0.03 -0.03 -0.04 3.22 3.23 1ndfA1 ARG 301 HD3 0.05 0.01 -0.04 -0.04 3.22 3.19 1ndfA1 ASN 302 H -0.00 0.12 -0.32 -0.55 8.53 7.78 1ndfA1 ASN 302 HA -0.14 0.03 0.32 -0.75 4.76 4.22 1ndfA1 ASN 302 HB2 0.08 0.13 0.14 -0.04 2.88 3.19 1ndfA1 ASN 302 HB3 -0.06 0.08 0.06 -0.04 2.79 2.83 1ndfA1 ASN 302 HD21 0.01 -0.04 0.19 -0.04 7.03 7.14 1ndfA1 ASN 302 HD22 0.02 0.01 0.15 -0.04 7.74 7.88 1ndfA1 HIS 303 H 0.13 0.42 -0.24 -0.55 8.41 8.17 1ndfA1 HIS 303 HA -0.12 0.05 0.48 -0.75 4.63 4.29 1ndfA1 HIS 303 HB2 -0.11 0.12 0.18 -0.04 3.26 3.41 1ndfA1 HIS 303 HB3 -0.09 -0.02 -0.04 -0.04 3.20 3.00 1ndfA1 HIS 303 HD2 -0.05 0.03 -0.02 -0.04 6.97 6.88 1ndfA1 HIS 303 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.68 1ndfA1 VAL 304 H -0.25 0.61 0.00 -0.55 8.24 8.05 1ndfA1 VAL 304 HA -0.13 -0.00 0.34 -0.75 4.13 3.58 1ndfA1 VAL 304 HB -0.28 0.08 0.08 -0.04 2.12 1.96 1ndfA1 VAL 304 HG13 -0.07 -0.01 -0.10 -0.04 0.97 0.76 1ndfA1 VAL 304 HG23 -0.73 0.05 0.00 -0.04 0.95 0.23 1ndfA1 ALA 305 H -0.24 0.45 -0.50 -0.55 8.40 7.57 1ndfA1 ALA 305 HA -0.34 0.05 0.32 -0.75 4.34 3.62 1ndfA1 ALA 305 HB3 -0.78 0.05 -0.02 -0.04 1.41 0.62 1ndfA1 GLY 306 H -0.26 0.43 -0.18 -0.55 8.43 7.87 1ndfA1 GLY 306 HA2 -0.54 0.02 0.37 -0.51 4.01 3.36 1ndfA1 GLY 306 HA3 -0.31 0.09 0.30 -0.51 4.01 3.57 1ndfA1 GLN 307 H -0.16 0.55 -0.26 -0.55 8.47 8.06 1ndfA1 GLN 307 HA -0.06 -0.14 0.13 -0.75 4.36 3.53 1ndfA1 GLN 307 HB2 -0.02 -0.01 -0.05 -0.04 2.15 2.03 1ndfA1 GLN 307 HB3 -0.02 0.14 0.01 -0.04 2.02 2.11 1ndfA1 GLN 307 HG2 0.06 0.07 -0.37 -0.04 2.40 2.12 1ndfA1 GLN 307 HG3 0.08 -0.01 -0.07 -0.04 2.39 2.34 1ndfA1 GLN 307 HE21 0.13 -0.14 -0.09 -0.04 6.97 6.82 1ndfA1 GLN 307 HE22 0.12 0.03 -0.13 -0.04 7.69 7.68 1ndfA1 MET 308 H -0.01 0.37 -0.40 -0.55 8.47 7.88 1ndfA1 MET 308 HA 0.08 0.08 0.44 -0.75 4.52 4.35 1ndfA1 MET 308 HB2 0.36 0.01 0.02 -0.04 2.15 2.51 1ndfA1 MET 308 HB3 0.14 0.04 0.05 -0.04 2.03 2.22 1ndfA1 MET 308 HG2 0.09 0.31 0.00 -0.04 2.63 2.99 1ndfA1 MET 308 HG3 0.16 0.07 -0.01 -0.04 2.56 2.73 1ndfA1 MET 308 HE3 0.08 -0.00 -0.29 -0.04 2.10 1.85 1ndfA1 LEU 309 H 0.01 0.44 -0.15 -0.55 8.37 8.12 1ndfA1 LEU 309 HA 0.12 0.16 0.54 -0.75 4.35 4.41 1ndfA1 LEU 309 HB2 0.38 -0.00 0.03 -0.04 1.64 2.00 1ndfA1 LEU 309 HB3 -0.10 -0.05 0.07 -0.04 1.64 1.52 1ndfA1 LEU 309 HG 0.07 -0.09 -0.14 -0.04 1.64 1.44 1ndfA1 LEU 309 HD13 0.13 0.03 0.05 -0.04 0.93 1.09 1ndfA1 LEU 309 HD23 0.13 -0.02 -0.13 -0.04 0.89 0.82 1ndfA1 HIS 310 H -0.42 0.53 0.06 -0.55 8.41 8.03 1ndfA1 HIS 310 HA 0.04 0.26 0.86 -0.75 4.63 5.03 1ndfA1 HIS 310 HB2 -0.11 -0.06 0.03 -0.04 3.26 3.08 1ndfA1 HIS 310 HB3 -0.12 0.04 -0.18 -0.04 3.20 2.90 1ndfA1 HIS 310 HD2 -0.08 0.03 -0.10 -0.04 6.97 6.77 1ndfA1 HIS 310 HE1 -0.14 0.01 -0.06 -0.04 7.75 7.51 1ndfA1 GLY 311 H -0.06 0.34 0.02 -0.55 8.43 8.18 1ndfA1 GLY 311 HA2 0.12 0.24 0.22 -0.51 4.01 4.08 1ndfA1 GLY 311 HA3 0.21 0.11 0.58 -0.51 4.01 4.40 1ndfA1 GLY 312 H 0.65 0.20 -0.41 -0.55 8.43 8.32 1ndfA1 GLY 312 HA2 0.05 0.05 0.20 -0.51 4.01 3.80 1ndfA1 GLY 312 HA3 -0.13 0.17 0.61 -0.51 4.01 4.14 1ndfA1 GLY 313 H 0.16 0.10 -0.38 -0.55 8.43 7.77 1ndfA1 GLY 313 HA2 0.06 0.10 0.21 -0.51 4.01 3.87 1ndfA1 GLY 313 HA3 0.20 0.24 0.75 -0.51 4.01 4.69 1ndfA1 SER 314 H 0.10 0.23 0.10 -0.55 8.46 8.34 1ndfA1 SER 314 HA 0.03 0.04 0.37 -0.75 4.49 4.18 1ndfA1 SER 314 HB2 0.02 0.06 0.03 -0.04 3.95 4.01 1ndfA1 SER 314 HB3 0.01 0.03 0.12 -0.04 3.93 4.05 1ndfA1 LYS 315 H 0.15 0.08 -0.23 -0.55 8.42 7.87 1ndfA1 LYS 315 HA 0.03 0.22 0.65 -0.75 4.32 4.47 1ndfA1 LYS 315 HB2 -0.25 0.05 0.18 -0.04 1.87 1.82 1ndfA1 LYS 315 HB3 -0.05 -0.01 0.03 -0.04 1.79 1.73 1ndfA1 LYS 315 HG2 0.10 -0.11 0.00 -0.04 1.46 1.40 1ndfA1 LYS 315 HG3 -0.34 0.06 -0.09 -0.04 1.46 1.05 1ndfA1 LYS 315 HD2 -0.10 0.02 0.01 -0.04 1.69 1.58 1ndfA1 LYS 315 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 1ndfA1 LYS 315 HE2 0.12 -0.02 -0.00 -0.04 2.99 3.04 1ndfA1 LYS 315 HE3 0.18 0.03 -0.01 -0.04 2.99 3.14 1ndfA1 PHE 316 H 0.26 0.21 -0.85 -0.55 8.34 7.41 1ndfA1 PHE 316 HA 0.11 0.23 0.76 -0.75 4.62 4.97 1ndfA1 PHE 316 HB2 0.10 -0.09 -0.03 -0.04 3.15 3.10 1ndfA1 PHE 316 HB3 0.10 0.08 0.09 -0.04 3.06 3.29 1ndfA1 PHE 316 HD2 0.08 -0.11 -0.28 -0.04 7.28 6.93 1ndfA1 PHE 316 HE2 0.06 -0.04 -0.04 -0.04 7.38 7.32 1ndfA1 PHE 316 HZ 0.06 -0.03 -0.03 -0.04 7.32 7.28 1ndfA1 ASN 317 H 0.33 0.32 0.17 -0.55 8.53 8.80 1ndfA1 ASN 317 HA 0.29 0.16 0.91 -0.75 4.76 5.37 1ndfA1 ASN 317 HB2 0.18 0.16 0.08 -0.04 2.88 3.26 1ndfA1 ASN 317 HB3 0.16 0.03 0.10 -0.04 2.79 3.05 1ndfA1 ASN 317 HD21 0.19 0.32 -0.07 -0.04 7.03 7.42 1ndfA1 ASN 317 HD22 0.21 0.01 -0.12 -0.04 7.74 7.80 1ndfA1 SER 318 H 0.20 0.25 0.06 -0.55 8.46 8.42 1ndfA1 SER 318 HA 0.21 0.22 0.34 -0.75 4.49 4.51 1ndfA1 SER 318 HB2 0.09 -0.03 -0.26 -0.04 3.95 3.71 1ndfA1 SER 318 HB3 0.13 0.08 -0.04 -0.04 3.93 4.05 1ndfA1 GLY 319 H -0.08 0.13 -0.35 -0.55 8.43 7.59 1ndfA1 GLY 319 HA2 -0.18 0.06 0.41 -0.51 4.01 3.79 1ndfA1 GLY 319 HA3 -0.71 0.05 0.23 -0.51 4.01 3.07 1ndfA1 ASN 320 H 0.07 0.32 -0.72 -0.55 8.53 7.65 1ndfA1 ASN 320 HA 0.10 0.01 0.47 -0.75 4.76 4.59 1ndfA1 ASN 320 HB2 0.32 -0.08 0.03 -0.04 2.88 3.11 1ndfA1 ASN 320 HB3 0.14 0.16 0.11 -0.04 2.79 3.16 1ndfA1 ASN 320 HD21 0.12 0.26 -0.23 -0.04 7.03 7.14 1ndfA1 ASN 320 HD22 0.12 -0.01 -0.21 -0.04 7.74 7.60 1ndfA1 ARG 321 H 0.05 0.31 -0.79 -0.55 8.46 7.47 1ndfA1 ARG 321 HA -0.01 0.15 0.51 -0.75 4.34 4.24 1ndfA1 ARG 321 HB2 -0.42 0.08 -0.25 -0.04 1.90 1.27 1ndfA1 ARG 321 HB3 -0.93 -0.10 -0.12 -0.04 1.80 0.60 1ndfA1 ARG 321 HG2 -0.04 -0.04 -0.96 -0.04 1.67 0.59 1ndfA1 ARG 321 HG3 -0.09 -0.00 -0.29 -0.04 1.67 1.25 1ndfA1 ARG 321 HD2 -0.39 -0.01 -0.19 -0.04 3.22 2.59 1ndfA1 ARG 321 HD3 -0.09 0.07 -0.10 -0.04 3.22 3.06 1ndfA1 TRP 322 H -0.08 0.27 -0.20 -0.55 7.97 7.41 1ndfA1 TRP 322 HA 0.02 0.12 0.57 -0.75 4.62 4.57 1ndfA1 TRP 322 HB2 0.29 0.06 -0.19 -0.04 3.23 3.35 1ndfA1 TRP 322 HB3 0.13 0.04 0.11 -0.04 3.23 3.46 1ndfA1 TRP 322 HD1 0.11 -0.05 -0.06 -0.04 7.22 7.18 1ndfA1 TRP 322 HE1 0.21 0.11 -0.07 -0.04 10.20 10.41 1ndfA1 TRP 322 HE3 -0.05 0.08 0.05 -0.04 7.59 7.62 1ndfA1 TRP 322 HZ2 0.51 0.04 -0.05 -0.04 7.44 7.90 1ndfA1 TRP 322 HZ3 -0.19 -0.06 -0.17 -0.04 7.13 6.66 1ndfA1 TRP 322 HH2 0.34 -0.02 -0.07 -0.04 7.19 7.39 1ndfA1 PHE 323 H -0.14 0.21 -0.05 -0.55 8.34 7.80 1ndfA1 PHE 323 HA 0.02 0.17 0.28 -0.75 4.62 4.33 1ndfA1 PHE 323 HB2 -0.22 0.09 -0.12 -0.04 3.15 2.86 1ndfA1 PHE 323 HB3 -0.08 0.01 0.01 -0.04 3.06 2.97 1ndfA1 PHE 323 HD2 -0.12 0.01 -0.15 -0.04 7.28 6.98 1ndfA1 PHE 323 HE2 -0.03 0.14 -0.14 -0.04 7.38 7.30 1ndfA1 PHE 323 HZ 0.01 0.06 -0.23 -0.04 7.32 7.12 1ndfA1 ASP 324 H -0.19 -0.02 -0.55 -0.55 8.40 7.09 1ndfA1 ASP 324 HA 0.13 0.10 0.57 -0.75 4.63 4.68 1ndfA1 ASP 324 HB2 0.27 -0.06 0.01 -0.04 2.71 2.89 1ndfA1 ASP 324 HB3 0.28 0.28 0.13 -0.04 2.70 3.36 1ndfA1 LYS 325 H 0.35 0.41 -0.11 -0.55 8.42 8.51 1ndfA1 LYS 325 HA 0.26 0.09 0.53 -0.75 4.32 4.44 1ndfA1 LYS 325 HB2 0.42 -0.05 0.10 -0.04 1.87 2.29 1ndfA1 LYS 325 HB3 0.22 -0.01 -0.02 -0.04 1.79 1.94 1ndfA1 LYS 325 HG2 0.20 -0.10 -0.02 -0.04 1.46 1.50 1ndfA1 LYS 325 HG3 0.18 -0.09 -0.06 -0.04 1.46 1.45 1ndfA1 LYS 325 HD2 0.19 0.05 0.17 -0.04 1.69 2.05 1ndfA1 LYS 325 HD3 0.14 -0.03 -0.06 -0.04 1.68 1.69 1ndfA1 LYS 325 HE2 0.08 -0.22 -0.16 -0.04 2.99 2.66 1ndfA1 LYS 325 HE3 0.14 -0.11 0.01 -0.04 2.99 2.99 1ndfA1 THR 326 H 0.16 0.38 0.23 -0.55 8.28 8.50 1ndfA1 THR 326 HA 0.11 -0.07 0.46 -0.75 4.39 4.14 1ndfA1 THR 326 HB 0.11 0.14 0.20 -0.04 4.32 4.73 1ndfA1 THR 326 HG23 0.06 -0.01 -0.05 -0.04 1.22 1.18 1ndfA1 LEU 327 H 0.13 0.19 0.06 -0.55 8.37 8.20 1ndfA1 LEU 327 HA -0.06 0.19 1.04 -0.75 4.35 4.76 1ndfA1 LEU 327 HB2 0.19 -0.00 0.22 -0.04 1.64 2.02 1ndfA1 LEU 327 HB3 -0.17 -0.06 -0.03 -0.04 1.64 1.35 1ndfA1 LEU 327 HG 0.03 0.19 -0.12 -0.04 1.64 1.70 1ndfA1 LEU 327 HD13 0.06 -0.03 -0.15 -0.04 0.93 0.78 1ndfA1 LEU 327 HD23 -0.17 0.02 -0.10 -0.04 0.89 0.59 1ndfA1 GLN 328 H -0.12 0.46 0.17 -0.55 8.47 8.43 1ndfA1 GLN 328 HA 0.14 0.20 1.03 -0.75 4.36 4.98 1ndfA1 GLN 328 HB2 -0.01 0.21 0.21 -0.04 2.15 2.51 1ndfA1 GLN 328 HB3 0.02 -0.05 -0.05 -0.04 2.02 1.90 1ndfA1 GLN 328 HG2 0.13 -0.04 -0.06 -0.04 2.40 2.38 1ndfA1 GLN 328 HG3 0.08 0.11 -0.29 -0.04 2.39 2.25 1ndfA1 GLN 328 HE21 -0.63 -0.16 -0.31 -0.04 6.97 5.83 1ndfA1 GLN 328 HE22 -0.06 0.19 -0.19 -0.04 7.69 7.59 1ndfA1 PHE 329 H 0.37 0.71 0.32 -0.55 8.34 9.20 1ndfA1 PHE 329 HA 0.02 0.15 0.92 -0.75 4.62 4.96 1ndfA1 PHE 329 HB2 0.04 -0.03 0.15 -0.04 3.15 3.27 1ndfA1 PHE 329 HB3 -0.03 -0.01 -0.01 -0.04 3.06 2.97 1ndfA1 PHE 329 HD2 -0.07 0.05 -0.11 -0.04 7.28 7.11 1ndfA1 PHE 329 HE2 -0.37 0.01 -0.13 -0.04 7.38 6.85 1ndfA1 PHE 329 HZ -0.37 0.01 -0.12 -0.04 7.32 6.80 1ndfA1 ILE 330 H 0.13 0.92 0.43 -0.55 8.25 9.18 1ndfA1 ILE 330 HA 0.14 0.15 1.07 -0.75 4.18 4.79 1ndfA1 ILE 330 HB 0.10 -0.06 -0.04 -0.04 1.89 1.85 1ndfA1 ILE 330 HG12 0.07 0.02 -0.18 -0.04 1.49 1.37 1ndfA1 ILE 330 HG13 0.06 -0.01 -0.34 -0.04 1.21 0.87 1ndfA1 ILE 330 HG23 0.12 -0.01 -0.26 -0.04 0.93 0.74 1ndfA1 ILE 330 HD13 0.05 0.01 -0.15 -0.04 0.88 0.76 1ndfA1 VAL 331 H 0.16 0.55 0.22 -0.55 8.24 8.62 1ndfA1 VAL 331 HA 0.31 0.11 0.95 -0.75 4.13 4.73 1ndfA1 VAL 331 HB 0.14 -0.02 0.17 -0.04 2.12 2.36 1ndfA1 VAL 331 HG13 0.39 0.05 -0.06 -0.04 0.97 1.30 1ndfA1 VAL 331 HG23 0.10 -0.02 -0.13 -0.04 0.95 0.87 1ndfA1 ALA 332 H 0.23 0.42 0.12 -0.55 8.40 8.63 1ndfA1 ALA 332 HA 0.18 0.04 0.37 -0.75 4.34 4.18 1ndfA1 ALA 332 HB3 0.15 -0.01 -0.04 -0.04 1.41 1.47 1ndfA1 GLU 333 H 0.18 0.10 -0.03 -0.55 8.60 8.29 1ndfA1 GLU 333 HA 0.23 0.17 0.46 -0.75 4.29 4.39 1ndfA1 GLU 333 HB2 0.17 0.18 -0.25 -0.04 2.09 2.15 1ndfA1 GLU 333 HB3 0.15 -0.11 -0.01 -0.04 1.99 1.98 1ndfA1 GLU 333 HG2 0.15 0.03 -0.01 -0.04 2.34 2.46 1ndfA1 GLU 333 HG3 0.14 -0.13 0.04 -0.04 2.34 2.35 1ndfA1 ASP 334 H 0.14 0.04 -0.01 -0.55 8.40 8.01 1ndfA1 ASP 334 HA 0.06 0.16 0.41 -0.75 4.63 4.51 1ndfA1 ASP 334 HB2 0.03 0.06 0.15 -0.04 2.71 2.91 1ndfA1 ASP 334 HB3 0.09 -0.01 0.10 -0.04 2.70 2.84 1ndfA1 GLY 335 H 0.07 0.12 -0.86 -0.55 8.43 7.21 1ndfA1 GLY 335 HA2 -1.67 -0.00 0.12 -0.51 4.01 1.95 1ndfA1 GLY 335 HA3 -0.61 0.41 0.78 -0.51 4.01 4.08 1ndfA1 SER 336 H 0.01 -0.06 -0.28 -0.55 8.46 7.59 1ndfA1 SER 336 HA 0.00 0.07 0.46 -0.75 4.49 4.26 1ndfA1 SER 336 HB2 0.08 -0.10 -0.02 -0.04 3.95 3.86 1ndfA1 SER 336 HB3 0.04 0.09 0.03 -0.04 3.93 4.05 1ndfA1 CYS 337 H 0.08 0.32 0.20 -0.55 8.50 8.55 1ndfA1 CYS 337 HA 0.19 0.14 0.76 -0.75 4.58 4.92 1ndfA1 CYS 337 HB2 0.38 0.04 0.13 -0.04 2.97 3.47 1ndfA1 CYS 337 HB3 0.37 0.05 -0.15 -0.04 2.97 3.21 1ndfA1 GLY 338 H 0.17 0.70 0.39 -0.55 8.43 9.14 1ndfA1 GLY 338 HA2 0.10 -0.07 0.32 -0.51 4.01 3.86 1ndfA1 GLY 338 HA3 0.09 0.27 0.66 -0.51 4.01 4.52 1ndfA1 MET 339 H 0.01 0.49 0.39 -0.55 8.47 8.82 1ndfA1 MET 339 HA -0.02 0.11 0.74 -0.75 4.52 4.59 1ndfA1 MET 339 HB2 -0.31 0.19 0.17 -0.04 2.15 2.16 1ndfA1 MET 339 HB3 -0.23 -0.04 -0.05 -0.04 2.03 1.67 1ndfA1 MET 339 HG2 -0.08 -0.15 -0.16 -0.04 2.63 2.21 1ndfA1 MET 339 HG3 -0.10 0.05 -0.27 -0.04 2.56 2.19 1ndfA1 MET 339 HE3 -0.50 0.01 -0.15 -0.04 2.10 1.42 1ndfA1 VAL 340 H -0.07 0.56 0.34 -0.55 8.24 8.52 1ndfA1 VAL 340 HA -0.06 0.27 0.85 -0.75 4.13 4.43 1ndfA1 VAL 340 HB 0.05 0.33 0.03 -0.04 2.12 2.48 1ndfA1 VAL 340 HG13 0.02 -0.04 -0.04 -0.04 0.97 0.86 1ndfA1 VAL 340 HG23 0.08 0.02 -0.17 -0.04 0.95 0.84 1ndfA1 TYR 341 H -0.25 0.51 0.20 -0.55 8.29 8.19 1ndfA1 TYR 341 HA -0.06 0.31 1.08 -0.75 4.56 5.14 1ndfA1 TYR 341 HB2 -0.11 0.19 0.11 -0.04 3.06 3.21 1ndfA1 TYR 341 HB3 -0.17 -0.15 -0.08 -0.04 2.98 2.54 1ndfA1 TYR 341 HD2 -0.18 0.05 -0.36 -0.04 7.15 6.61 1ndfA1 TYR 341 HE2 -0.39 0.01 -0.25 -0.04 6.85 6.18 1ndfA1 GLU 342 H 0.12 0.45 0.29 -0.55 8.60 8.91 1ndfA1 GLU 342 HA 0.01 0.02 0.62 -0.75 4.29 4.18 1ndfA1 GLU 342 HB2 0.10 0.32 -0.17 -0.04 2.09 2.30 1ndfA1 GLU 342 HB3 0.08 -0.13 0.03 -0.04 1.99 1.93 1ndfA1 GLU 342 HG2 0.08 0.04 0.04 -0.04 2.34 2.45 1ndfA1 GLU 342 HG3 0.10 0.07 -0.00 -0.04 2.34 2.46 1ndfA1 HIS 343 H 0.01 0.19 0.10 -0.55 8.41 8.17 1ndfA1 HIS 343 HA -0.00 0.11 0.31 -0.75 4.63 4.28 1ndfA1 HIS 343 HB2 -0.11 0.14 0.05 -0.04 3.26 3.31 1ndfA1 HIS 343 HB3 -0.33 -0.02 -0.08 -0.04 3.20 2.72 1ndfA1 HIS 343 HD2 -0.08 0.23 0.07 -0.04 6.97 7.15 1ndfA1 HIS 343 HE1 0.14 -0.17 0.10 -0.04 7.75 7.77 1ndfA1 ALA 344 H -0.14 0.08 -0.23 -0.55 8.40 7.57 1ndfA1 ALA 344 HA -0.74 0.04 0.32 -0.75 4.34 3.21 1ndfA1 ALA 344 HB3 -0.03 -0.00 -0.04 -0.04 1.41 1.29 1ndfA1 ALA 345 H -0.02 0.16 -0.40 -0.55 8.40 7.59 1ndfA1 ALA 345 HA 0.01 0.04 0.35 -0.75 4.34 3.99 1ndfA1 ALA 345 HB3 0.04 0.05 -0.04 -0.04 1.41 1.43 1ndfA1 ALA 346 H 0.04 0.27 -0.18 -0.55 8.40 7.99 1ndfA1 ALA 346 HA 0.01 0.07 0.37 -0.75 4.34 4.04 1ndfA1 ALA 346 HB3 -0.12 -0.03 -0.08 -0.04 1.41 1.15 1ndfA1 GLU 347 H -0.09 0.10 0.11 -0.55 8.60 8.18 1ndfA1 GLU 347 HA 0.17 0.25 0.79 -0.75 4.29 4.75 1ndfA1 GLU 347 HB2 -0.03 -0.04 0.00 -0.04 2.09 1.98 1ndfA1 GLU 347 HB3 0.06 -0.08 0.11 -0.04 1.99 2.04 1ndfA1 GLU 347 HG2 0.06 -0.01 -0.21 -0.04 2.34 2.15 1ndfA1 GLU 347 HG3 0.05 0.01 -0.06 -0.04 2.34 2.31 1ndfA1 GLY 348 H 0.04 0.14 0.10 -0.55 8.43 8.17 1ndfA1 GLY 348 HA2 -0.15 0.10 0.33 -0.51 4.01 3.78 1ndfA1 GLY 348 HA3 -0.01 0.07 0.29 -0.51 4.01 3.85 1ndfA1 PRO 349 HA -0.02 0.07 0.39 -0.51 4.44 4.37 1ndfA1 PRO 349 HB2 -0.06 0.05 0.04 -0.04 2.28 2.27 1ndfA1 PRO 349 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 1ndfA1 PRO 349 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 1ndfA1 PRO 349 HG3 -0.01 0.08 0.10 -0.04 2.03 2.17 1ndfA1 PRO 349 HD2 -0.02 0.06 0.05 -0.04 3.68 3.72 1ndfA1 PRO 349 HD3 -0.01 0.10 0.17 -0.04 3.65 3.87 1ndfA1 PRO 350 HA -0.20 0.06 0.41 -0.51 4.44 4.20 1ndfA1 PRO 350 HB2 -0.29 0.13 -0.08 -0.04 2.28 2.01 1ndfA1 PRO 350 HB3 -0.70 0.03 -0.11 -0.04 2.02 1.20 1ndfA1 PRO 350 HG2 -0.26 0.00 -0.02 -0.04 2.03 1.72 1ndfA1 PRO 350 HG3 -0.46 0.04 -0.04 -0.04 2.03 1.53 1ndfA1 PRO 350 HD2 -0.17 0.27 -0.50 -0.04 3.68 3.23 1ndfA1 PRO 350 HD3 -0.13 0.07 -0.05 -0.04 3.65 3.49 1ndfA1 ILE 351 H -0.25 0.39 -0.29 -0.55 8.25 7.55 1ndfA1 ILE 351 HA -0.25 0.04 0.38 -0.75 4.18 3.60 1ndfA1 ILE 351 HB -0.36 0.18 0.15 -0.04 1.89 1.82 1ndfA1 ILE 351 HG12 -0.58 0.19 0.03 -0.04 1.49 1.09 1ndfA1 ILE 351 HG13 -1.66 -0.01 -0.14 -0.04 1.21 -0.64 1ndfA1 ILE 351 HG23 -0.32 -0.02 -0.21 -0.04 0.93 0.33 1ndfA1 ILE 351 HD13 -0.49 -0.01 -0.11 -0.04 0.88 0.22 1ndfA1 VAL 352 H -0.10 0.57 -0.06 -0.55 8.24 8.10 1ndfA1 VAL 352 HA -0.05 0.01 0.43 -0.75 4.13 3.77 1ndfA1 VAL 352 HB 0.00 -0.12 0.04 -0.04 2.12 2.00 1ndfA1 VAL 352 HG13 -0.04 0.05 -0.16 -0.04 0.97 0.78 1ndfA1 VAL 352 HG23 0.00 0.05 0.04 -0.04 0.95 1.00 1ndfA1 ALA 353 H 0.04 0.56 -0.22 -0.55 8.40 8.23 1ndfA1 ALA 353 HA 0.12 -0.03 0.43 -0.75 4.34 4.11 1ndfA1 ALA 353 HB3 0.32 0.06 0.08 -0.04 1.41 1.83 1ndfA1 LEU 354 H -0.13 0.41 -0.32 -0.55 8.37 7.78 1ndfA1 LEU 354 HA -1.12 0.05 0.49 -0.75 4.35 3.02 1ndfA1 LEU 354 HB2 -0.79 0.05 0.08 -0.04 1.64 0.94 1ndfA1 LEU 354 HB3 -0.31 0.17 0.15 -0.04 1.64 1.61 1ndfA1 LEU 354 HG -0.71 -0.06 -0.00 -0.04 1.64 0.83 1ndfA1 LEU 354 HD13 -0.25 0.01 -0.05 -0.04 0.93 0.59 1ndfA1 LEU 354 HD23 -0.01 -0.01 -0.32 -0.04 0.89 0.50 1ndfA1 VAL 355 H -0.09 0.53 -0.10 -0.55 8.24 8.03 1ndfA1 VAL 355 HA 0.02 0.01 0.33 -0.75 4.13 3.74 1ndfA1 VAL 355 HB -0.02 0.03 0.17 -0.04 2.12 2.26 1ndfA1 VAL 355 HG13 0.04 -0.03 -0.20 -0.04 0.97 0.74 1ndfA1 VAL 355 HG23 -0.03 0.06 -0.07 -0.04 0.95 0.87 1ndfA1 ASP 356 H 0.03 0.85 -0.09 -0.55 8.40 8.65 1ndfA1 ASP 356 HA 0.06 -0.05 0.36 -0.75 4.63 4.25 1ndfA1 ASP 356 HB2 0.09 0.15 0.15 -0.04 2.71 3.06 1ndfA1 ASP 356 HB3 0.07 -0.02 -0.01 -0.04 2.70 2.70 1ndfA1 HIS 357 H 0.18 0.48 -0.24 -0.55 8.41 8.29 1ndfA1 HIS 357 HA 0.11 -0.01 0.39 -0.75 4.63 4.37 1ndfA1 HIS 357 HB2 0.28 0.06 0.16 -0.04 3.26 3.72 1ndfA1 HIS 357 HB3 0.20 0.11 0.17 -0.04 3.20 3.63 1ndfA1 HIS 357 HD2 0.11 0.02 -0.50 -0.04 6.97 6.56 1ndfA1 HIS 357 HE1 0.07 0.00 -0.06 -0.04 7.75 7.72 1ndfA1 VAL 358 H 0.12 0.64 -0.18 -0.55 8.24 8.27 1ndfA1 VAL 358 HA 0.16 0.01 0.43 -0.75 4.13 3.98 1ndfA1 VAL 358 HB 0.02 0.06 0.13 -0.04 2.12 2.28 1ndfA1 VAL 358 HG13 -0.08 -0.02 -0.16 -0.04 0.97 0.68 1ndfA1 VAL 358 HG23 -0.14 0.02 -0.15 -0.04 0.95 0.64 1ndfA1 MET 359 H 0.08 0.74 0.05 -0.55 8.47 8.80 1ndfA1 MET 359 HA 0.15 0.00 0.32 -0.75 4.52 4.24 1ndfA1 MET 359 HB2 0.08 0.06 0.06 -0.04 2.15 2.30 1ndfA1 MET 359 HB3 0.09 -0.04 -0.00 -0.04 2.03 2.03 1ndfA1 MET 359 HG2 0.10 0.16 0.06 -0.04 2.63 2.90 1ndfA1 MET 359 HG3 0.09 -0.09 -0.04 -0.04 2.56 2.48 1ndfA1 MET 359 HE3 0.14 0.00 -0.13 -0.04 2.10 2.07 1ndfA1 GLU 360 H 0.07 0.38 -0.58 -0.55 8.60 7.92 1ndfA1 GLU 360 HA 0.03 0.04 0.52 -0.75 4.29 4.12 1ndfA1 GLU 360 HB2 0.01 -0.01 0.06 -0.04 2.09 2.12 1ndfA1 GLU 360 HB3 -0.03 0.17 0.12 -0.04 1.99 2.21 1ndfA1 GLU 360 HG2 -0.04 -0.02 -0.19 -0.04 2.34 2.05 1ndfA1 GLU 360 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.25 1ndfA1 TYR 361 H 0.13 0.47 0.02 -0.55 8.29 8.36 1ndfA1 TYR 361 HA -0.04 -0.03 0.49 -0.75 4.56 4.23 1ndfA1 TYR 361 HB2 -0.05 0.13 0.23 -0.04 3.06 3.33 1ndfA1 TYR 361 HB3 0.03 0.07 0.24 -0.04 2.98 3.28 1ndfA1 TYR 361 HD2 0.03 0.05 -0.14 -0.04 7.15 7.04 1ndfA1 TYR 361 HE2 0.03 -0.04 -0.02 -0.04 6.85 6.77 1ndfA1 THR 362 H 0.18 0.58 -0.21 -0.55 8.28 8.28 1ndfA1 THR 362 HA 0.18 0.02 0.33 -0.75 4.39 4.16 1ndfA1 THR 362 HB 0.30 -0.09 0.07 -0.04 4.32 4.55 1ndfA1 THR 362 HG23 0.10 0.07 -0.18 -0.04 1.22 1.16 1ndfA1 LYS 363 H 0.04 0.31 -0.90 -0.55 8.42 7.32 1ndfA1 LYS 363 HA 0.03 0.11 0.88 -0.75 4.32 4.58 1ndfA1 LYS 363 HB2 0.01 0.21 0.11 -0.04 1.87 2.16 1ndfA1 LYS 363 HB3 0.00 -0.13 0.06 -0.04 1.79 1.69 1ndfA1 LYS 363 HG2 0.04 -0.07 -0.03 -0.04 1.46 1.35 1ndfA1 LYS 363 HG3 0.06 0.18 -0.10 -0.04 1.46 1.56 1ndfA1 LYS 363 HD2 0.03 0.01 0.01 -0.04 1.69 1.69 1ndfA1 LYS 363 HD3 0.01 -0.08 0.00 -0.04 1.68 1.58 1ndfA1 LYS 363 HE2 0.02 -0.08 -0.03 -0.04 2.99 2.87 1ndfA1 LYS 363 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 1ndfA1 LYS 364 H -0.09 0.27 0.01 -0.55 8.42 8.05 1ndfA1 LYS 364 HA -0.09 -0.04 0.41 -0.75 4.32 3.85 1ndfA1 LYS 364 HB2 -0.34 0.12 0.17 -0.04 1.87 1.78 1ndfA1 LYS 364 HB3 -0.20 -0.05 0.11 -0.04 1.79 1.61 1ndfA1 LYS 364 HG2 -0.15 -0.06 0.07 -0.04 1.46 1.28 1ndfA1 LYS 364 HG3 -0.21 0.09 0.18 -0.04 1.46 1.47 1ndfA1 LYS 364 HD2 -0.83 0.02 0.10 -0.04 1.69 0.94 1ndfA1 LYS 364 HD3 -0.28 -0.05 0.05 -0.04 1.68 1.35 1ndfA1 LYS 364 HE2 -0.13 -0.03 -0.00 -0.04 2.99 2.79 1ndfA1 LYS 364 HE3 -0.16 0.01 -0.02 -0.04 2.99 2.77 1ndfA1 PRO 365 HA -0.04 0.10 0.41 -0.51 4.44 4.40 1ndfA1 PRO 365 HB2 -0.04 -0.04 -0.03 -0.04 2.28 2.12 1ndfA1 PRO 365 HB3 -0.03 -0.01 0.12 -0.04 2.02 2.05 1ndfA1 PRO 365 HG2 -0.04 -0.01 0.07 -0.04 2.03 2.01 1ndfA1 PRO 365 HG3 -0.04 0.07 0.08 -0.04 2.03 2.11 1ndfA1 PRO 365 HD2 -0.08 0.06 0.17 -0.04 3.68 3.79 1ndfA1 PRO 365 HD3 -0.06 0.13 0.23 -0.04 3.65 3.91 1ndfA1 GLU 366 H -0.03 0.19 0.10 -0.55 8.60 8.31 1ndfA1 GLU 366 HA -0.03 0.13 0.77 -0.75 4.29 4.40 1ndfA1 GLU 366 HB2 -0.02 -0.04 0.10 -0.04 2.09 2.09 1ndfA1 GLU 366 HB3 -0.02 -0.01 -0.05 -0.04 1.99 1.86 1ndfA1 GLU 366 HG2 -0.02 0.11 -0.14 -0.04 2.34 2.24 1ndfA1 GLU 366 HG3 -0.03 0.04 -0.38 -0.04 2.34 1.94 1ndfA1 LEU 367 H -0.02 0.14 -0.05 -0.55 8.37 7.89 1ndfA1 LEU 367 HA -0.01 0.23 0.94 -0.75 4.35 4.76 1ndfA1 LEU 367 HB2 -0.01 -0.10 0.17 -0.04 1.64 1.67 1ndfA1 LEU 367 HB3 -0.01 0.02 0.07 -0.04 1.64 1.68 1ndfA1 LEU 367 HG -0.02 -0.04 -0.31 -0.04 1.64 1.23 1ndfA1 LEU 367 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.86 1ndfA1 LEU 367 HD23 -0.02 0.06 -0.04 -0.04 0.89 0.85 1ndfA1 VAL 368 H -0.01 0.13 0.11 -0.55 8.24 7.92 1ndfA1 VAL 368 HA -0.00 0.02 0.40 -0.75 4.13 3.80 1ndfA1 VAL 368 HB 0.01 -0.01 0.07 -0.04 2.12 2.15 1ndfA1 VAL 368 HG13 0.00 0.01 0.08 -0.04 0.97 1.02 1ndfA1 VAL 368 HG23 0.01 0.01 0.15 -0.04 0.95 1.07 1ndfA1 ARG 369 H -0.00 0.17 0.19 -0.55 8.46 8.27 1ndfA1 ARG 369 HA 0.01 0.15 0.87 -0.75 4.34 4.62 1ndfA1 ARG 369 HB2 -0.01 0.00 0.14 -0.04 1.90 1.99 1ndfA1 ARG 369 HB3 -0.00 -0.04 0.15 -0.04 1.80 1.87 1ndfA1 ARG 369 HG2 -0.01 0.35 -0.34 -0.04 1.67 1.63 1ndfA1 ARG 369 HG3 -0.02 -0.03 -0.09 -0.04 1.67 1.50 1ndfA1 ARG 369 HD2 -0.01 -0.07 -0.05 -0.04 3.22 3.05 1ndfA1 ARG 369 HD3 0.00 0.15 -0.09 -0.04 3.22 3.24 1ndfA1 SER 370 H 0.01 0.06 -0.23 -0.55 8.46 7.75 1ndfA1 SER 370 HA 0.00 0.07 0.36 -0.75 4.49 4.17 1ndfA1 SER 370 HB2 0.00 -0.06 0.06 -0.04 3.95 3.92 1ndfA1 SER 370 HB3 0.01 -0.03 -0.02 -0.04 3.93 3.84 1ndfA1 PRO 371 HA 0.01 -0.00 0.57 -0.51 4.44 4.52 1ndfA1 PRO 371 HB2 0.01 0.08 0.02 -0.04 2.28 2.34 1ndfA1 PRO 371 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 1ndfA1 PRO 371 HG2 0.00 0.07 0.19 -0.04 2.03 2.25 1ndfA1 PRO 371 HG3 0.00 0.01 0.10 -0.04 2.03 2.11 1ndfA1 PRO 371 HD2 0.00 0.04 0.23 -0.04 3.68 3.90 1ndfA1 PRO 371 HD3 0.00 0.13 0.19 -0.04 3.65 3.93 1ndfA1 MET 372 H 0.02 0.06 0.12 -0.55 8.47 8.12 1ndfA1 MET 372 HA 0.01 0.09 0.39 -0.75 4.52 4.25 1ndfA1 MET 372 HB2 0.04 -0.19 0.30 -0.04 2.15 2.26 1ndfA1 MET 372 HB3 0.05 -0.04 0.14 -0.04 2.03 2.14 1ndfA1 MET 372 HG2 0.04 -0.00 0.08 -0.04 2.63 2.71 1ndfA1 MET 372 HG3 0.04 -0.01 0.09 -0.04 2.56 2.63 1ndfA1 MET 372 HE3 0.02 -0.01 -0.16 -0.04 2.10 1.91 1ndfA1 VAL 373 H 0.02 0.19 0.23 -0.55 8.24 8.13 1ndfA1 VAL 373 HA 0.00 0.21 0.64 -0.75 4.13 4.24 1ndfA1 VAL 373 HB -0.00 0.06 0.06 -0.04 2.12 2.20 1ndfA1 VAL 373 HG13 -0.02 -0.00 -0.22 -0.04 0.97 0.68 1ndfA1 VAL 373 HG23 0.00 -0.03 -0.14 -0.04 0.95 0.75 1ndfA1 PRO 374 HA 0.01 0.10 0.43 -0.51 4.44 4.47 1ndfA1 PRO 374 HB2 0.01 0.01 0.15 -0.04 2.28 2.40 1ndfA1 PRO 374 HB3 0.01 0.04 0.14 -0.04 2.02 2.16 1ndfA1 PRO 374 HG2 0.01 0.03 0.06 -0.04 2.03 2.08 1ndfA1 PRO 374 HG3 0.01 0.03 0.02 -0.04 2.03 2.06 1ndfA1 PRO 374 HD2 0.00 0.10 0.12 -0.04 3.68 3.87 1ndfA1 PRO 374 HD3 0.01 0.13 0.15 -0.04 3.65 3.90 1ndfA1 LEU 375 H 0.03 0.78 -0.14 -0.55 8.37 8.49 1ndfA1 LEU 375 HA 0.04 -0.05 0.23 -0.75 4.35 3.82 1ndfA1 LEU 375 HB2 0.02 -0.01 0.03 -0.04 1.64 1.65 1ndfA1 LEU 375 HB3 0.04 0.10 0.04 -0.04 1.64 1.78 1ndfA1 LEU 375 HG 0.05 0.11 0.18 -0.04 1.64 1.95 1ndfA1 LEU 375 HD13 0.05 -0.02 0.05 -0.04 0.93 0.98 1ndfA1 LEU 375 HD23 0.16 -0.02 0.01 -0.04 0.89 1.00 1ndfA1 PRO 376 HA 0.01 0.05 0.48 -0.51 4.44 4.47 1ndfA1 PRO 376 HB2 0.01 0.09 0.02 -0.04 2.28 2.36 1ndfA1 PRO 376 HB3 0.02 -0.02 0.12 -0.04 2.02 2.10 1ndfA1 PRO 376 HG2 0.02 0.05 -0.01 -0.04 2.03 2.04 1ndfA1 PRO 376 HG3 0.03 0.01 0.05 -0.04 2.03 2.08 1ndfA1 PRO 376 HD2 0.05 0.03 0.17 -0.04 3.68 3.90 1ndfA1 PRO 376 HD3 0.04 0.08 0.14 -0.04 3.65 3.87 1ndfA1 MET 377 H 0.01 0.05 0.17 -0.55 8.47 8.15 1ndfA1 MET 377 HA 0.01 0.21 0.73 -0.75 4.52 4.71 1ndfA1 MET 377 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 1ndfA1 MET 377 HB3 0.02 -0.08 0.10 -0.04 2.03 2.02 1ndfA1 MET 377 HG2 0.05 0.20 -0.28 -0.04 2.63 2.56 1ndfA1 MET 377 HG3 0.03 0.00 0.04 -0.04 2.56 2.59 1ndfA1 MET 377 HE3 0.02 0.01 -0.01 -0.04 2.10 2.07 1ndfA1 PRO 378 HA 0.03 0.05 0.59 -0.51 4.44 4.61 1ndfA1 PRO 378 HB2 0.13 -0.04 -0.02 -0.04 2.28 2.31 1ndfA1 PRO 378 HB3 0.07 0.08 -0.08 -0.04 2.02 2.05 1ndfA1 PRO 378 HG2 -0.02 0.08 0.04 -0.04 2.03 2.08 1ndfA1 PRO 378 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 1ndfA1 PRO 378 HD2 0.01 0.05 0.17 -0.04 3.68 3.88 1ndfA1 PRO 378 HD3 -0.00 0.23 0.29 -0.04 3.65 4.13 1ndfA1 LYS 379 H 0.00 0.19 0.30 -0.55 8.42 8.36 1ndfA1 LYS 379 HA -0.01 0.04 0.53 -0.75 4.32 4.13 1ndfA1 LYS 379 HB2 -0.08 -0.04 0.15 -0.04 1.87 1.86 1ndfA1 LYS 379 HB3 -0.08 0.04 0.04 -0.04 1.79 1.75 1ndfA1 LYS 379 HG2 -0.04 0.00 0.07 -0.04 1.46 1.45 1ndfA1 LYS 379 HG3 -0.04 0.04 0.14 -0.04 1.46 1.57 1ndfA1 LYS 379 HD2 -0.10 -0.01 0.02 -0.04 1.69 1.57 1ndfA1 LYS 379 HD3 -0.08 -0.01 0.02 -0.04 1.68 1.57 1ndfA1 LYS 379 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.92 1ndfA1 LYS 379 HE3 -0.04 0.01 0.02 -0.04 2.99 2.94 1ndfA1 LYS 380 H -0.08 0.10 0.23 -0.55 8.42 8.12 1ndfA1 LYS 380 HA -0.55 0.15 0.74 -0.75 4.32 3.90 1ndfA1 LYS 380 HB2 -0.23 0.09 0.13 -0.04 1.87 1.81 1ndfA1 LYS 380 HB3 -0.18 -0.09 0.16 -0.04 1.79 1.64 1ndfA1 LYS 380 HG2 -0.34 -0.10 -0.27 -0.04 1.46 0.70 1ndfA1 LYS 380 HG3 -1.00 0.14 0.02 -0.04 1.46 0.58 1ndfA1 LYS 380 HD2 -0.12 0.11 0.05 -0.04 1.69 1.69 1ndfA1 LYS 380 HD3 -0.12 -0.10 0.01 -0.04 1.68 1.42 1ndfA1 LYS 380 HE2 -0.11 -0.11 -0.04 -0.04 2.99 2.69 1ndfA1 LYS 380 HE3 -0.17 0.10 0.01 -0.04 2.99 2.89 1ndfA1 LEU 381 H -0.36 0.71 0.23 -0.55 8.37 8.41 1ndfA1 LEU 381 HA -0.25 0.11 0.75 -0.75 4.35 4.21 1ndfA1 LEU 381 HB2 -0.08 -0.02 0.09 -0.04 1.64 1.59 1ndfA1 LEU 381 HB3 -0.32 -0.04 0.05 -0.04 1.64 1.29 1ndfA1 LEU 381 HG -0.10 -0.02 -0.29 -0.04 1.64 1.19 1ndfA1 LEU 381 HD13 -0.06 0.01 -0.21 -0.04 0.93 0.63 1ndfA1 LEU 381 HD23 -0.19 0.01 -0.16 -0.04 0.89 0.51 1ndfA1 ARG 382 H -0.21 0.23 -0.01 -0.55 8.46 7.91 1ndfA1 ARG 382 HA -0.08 0.09 0.43 -0.75 4.34 4.02 1ndfA1 ARG 382 HB2 -0.12 -0.04 -0.02 -0.04 1.90 1.68 1ndfA1 ARG 382 HB3 -0.05 -0.03 0.03 -0.04 1.80 1.70 1ndfA1 ARG 382 HG2 -0.10 0.03 -0.03 -0.04 1.67 1.53 1ndfA1 ARG 382 HG3 -0.14 0.11 -0.02 -0.04 1.67 1.58 1ndfA1 ARG 382 HD2 -0.05 -0.02 0.00 -0.04 3.22 3.11 1ndfA1 ARG 382 HD3 -0.07 0.03 0.01 -0.04 3.22 3.16 1ndfA1 PHE 383 H 0.11 0.22 0.18 -0.55 8.34 8.29 1ndfA1 PHE 383 HA -0.00 0.12 0.81 -0.75 4.62 4.80 1ndfA1 PHE 383 HB2 0.06 0.01 0.14 -0.04 3.15 3.32 1ndfA1 PHE 383 HB3 0.05 -0.05 -0.07 -0.04 3.06 2.95 1ndfA1 PHE 383 HD2 0.07 -0.02 0.03 -0.04 7.28 7.31 1ndfA1 PHE 383 HE2 -0.11 0.02 -0.03 -0.04 7.38 7.22 1ndfA1 PHE 383 HZ -0.39 0.01 -0.11 -0.04 7.32 6.78 1ndfA1 ASN 384 H 0.12 0.14 0.08 -0.55 8.53 8.32 1ndfA1 ASN 384 HA 0.07 0.14 0.76 -0.75 4.76 4.97 1ndfA1 ASN 384 HB2 0.05 -0.07 0.22 -0.04 2.88 3.04 1ndfA1 ASN 384 HB3 0.04 0.07 0.05 -0.04 2.79 2.90 1ndfA1 ASN 384 HD21 -0.02 0.06 -0.02 -0.04 7.03 7.01 1ndfA1 ASN 384 HD22 -0.00 -0.13 0.05 -0.04 7.74 7.61 1ndfA1 ILE 385 H 0.08 0.23 0.18 -0.55 8.25 8.19 1ndfA1 ILE 385 HA 0.07 0.05 0.57 -0.75 4.18 4.12 1ndfA1 ILE 385 HB 0.05 0.02 0.10 -0.04 1.89 2.02 1ndfA1 ILE 385 HG12 0.09 0.13 0.06 -0.04 1.49 1.74 1ndfA1 ILE 385 HG13 0.06 -0.03 0.06 -0.04 1.21 1.26 1ndfA1 ILE 385 HG23 0.04 -0.00 -0.08 -0.04 0.93 0.84 1ndfA1 ILE 385 HD13 0.05 0.01 -0.13 -0.04 0.88 0.77 1ndfA1 THR 386 H 0.04 0.07 0.27 -0.55 8.28 8.12 1ndfA1 THR 386 HA 0.03 0.31 0.88 -0.75 4.39 4.86 1ndfA1 THR 386 HB 0.02 0.06 0.17 -0.04 4.32 4.53 1ndfA1 THR 386 HG23 0.03 0.07 -0.12 -0.04 1.22 1.16 1ndfA1 PRO 387 HA 0.02 0.10 0.43 -0.51 4.44 4.48 1ndfA1 PRO 387 HB2 0.01 0.03 0.07 -0.04 2.28 2.35 1ndfA1 PRO 387 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 1ndfA1 PRO 387 HG2 0.01 0.09 0.10 -0.04 2.03 2.19 1ndfA1 PRO 387 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 1ndfA1 PRO 387 HD2 0.02 0.11 0.23 -0.04 3.68 4.00 1ndfA1 PRO 387 HD3 0.02 0.21 0.23 -0.04 3.65 4.07 1ndfA1 GLU 388 H 0.02 0.12 -0.23 -0.55 8.60 7.97 1ndfA1 GLU 388 HA 0.02 0.14 0.48 -0.75 4.29 4.18 1ndfA1 GLU 388 HB2 0.02 0.03 0.08 -0.04 2.09 2.18 1ndfA1 GLU 388 HB3 0.03 -0.02 0.05 -0.04 1.99 2.01 1ndfA1 GLU 388 HG2 0.03 0.00 -0.15 -0.04 2.34 2.19 1ndfA1 GLU 388 HG3 0.02 0.02 0.03 -0.04 2.34 2.36 1ndfA1 ILE 389 H 0.03 0.04 -0.09 -0.55 8.25 7.68 1ndfA1 ILE 389 HA 0.05 0.13 0.45 -0.75 4.18 4.06 1ndfA1 ILE 389 HB 0.04 -0.25 0.24 -0.04 1.89 1.89 1ndfA1 ILE 389 HG12 0.07 0.08 0.03 -0.04 1.49 1.64 1ndfA1 ILE 389 HG13 0.05 -0.11 0.07 -0.04 1.21 1.18 1ndfA1 ILE 389 HG23 0.05 0.03 -0.07 -0.04 0.93 0.89 1ndfA1 ILE 389 HD13 0.07 0.03 0.11 -0.04 0.88 1.06 1ndfA1 LYS 390 H 0.03 0.68 -0.06 -0.55 8.42 8.51 1ndfA1 LYS 390 HA 0.01 0.03 0.38 -0.75 4.32 3.99 1ndfA1 LYS 390 HB2 0.02 -0.01 0.02 -0.04 1.87 1.86 1ndfA1 LYS 390 HB3 0.02 0.08 0.08 -0.04 1.79 1.92 1ndfA1 LYS 390 HG2 0.01 -0.01 -0.23 -0.04 1.46 1.19 1ndfA1 LYS 390 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.42 1ndfA1 LYS 390 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 1ndfA1 LYS 390 HD3 0.02 -0.00 -0.06 -0.04 1.68 1.59 1ndfA1 LYS 390 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1ndfA1 LYS 390 HE3 0.01 0.02 -0.05 -0.04 2.99 2.92 1ndfA1 ASN 391 H 0.02 0.40 -0.33 -0.55 8.53 8.07 1ndfA1 ASN 391 HA 0.01 0.02 0.44 -0.75 4.76 4.47 1ndfA1 ASN 391 HB2 0.01 0.06 0.16 -0.04 2.88 3.07 1ndfA1 ASN 391 HB3 0.02 0.16 0.21 -0.04 2.79 3.13 1ndfA1 ASN 391 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 1ndfA1 ASN 391 HD22 0.02 0.04 -0.04 -0.04 7.74 7.72 1ndfA1 ASP 392 H 0.03 0.45 -0.17 -0.55 8.40 8.16 1ndfA1 ASP 392 HA 0.02 0.02 0.46 -0.75 4.63 4.39 1ndfA1 ASP 392 HB2 0.06 0.13 0.17 -0.04 2.71 3.02 1ndfA1 ASP 392 HB3 0.08 -0.03 0.03 -0.04 2.70 2.74 1ndfA1 ILE 393 H 0.00 0.43 -0.31 -0.55 8.25 7.83 1ndfA1 ILE 393 HA -0.05 0.04 0.37 -0.75 4.18 3.78 1ndfA1 ILE 393 HB -0.01 0.20 0.15 -0.04 1.89 2.19 1ndfA1 ILE 393 HG12 -0.05 0.01 -0.07 -0.04 1.49 1.33 1ndfA1 ILE 393 HG13 -0.01 0.31 0.04 -0.04 1.21 1.51 1ndfA1 ILE 393 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.67 1ndfA1 ILE 393 HD13 -0.02 -0.05 -0.22 -0.04 0.88 0.55 1ndfA1 GLU 394 H -0.01 0.43 -0.20 -0.55 8.60 8.28 1ndfA1 GLU 394 HA -0.01 0.03 0.51 -0.75 4.29 4.06 1ndfA1 GLU 394 HB2 -0.00 0.12 0.16 -0.04 2.09 2.33 1ndfA1 GLU 394 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.93 1ndfA1 GLU 394 HG2 0.00 0.11 0.03 -0.04 2.34 2.44 1ndfA1 GLU 394 HG3 0.00 -0.02 -0.00 -0.04 2.34 2.28 1ndfA1 LYS 395 H -0.01 0.49 -0.17 -0.55 8.42 8.17 1ndfA1 LYS 395 HA -0.01 0.02 0.47 -0.75 4.32 4.05 1ndfA1 LYS 395 HB2 0.00 0.12 0.18 -0.04 1.87 2.13 1ndfA1 LYS 395 HB3 -0.00 -0.05 0.04 -0.04 1.79 1.73 1ndfA1 LYS 395 HG2 0.00 0.26 0.09 -0.04 1.46 1.77 1ndfA1 LYS 395 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.37 1ndfA1 LYS 395 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1ndfA1 LYS 395 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1ndfA1 LYS 395 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1ndfA1 LYS 395 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.96 1ndfA1 ALA 396 H -0.03 0.51 -0.27 -0.55 8.40 8.06 1ndfA1 ALA 396 HA -0.06 -0.01 0.43 -0.75 4.34 3.95 1ndfA1 ALA 396 HB3 -0.11 0.09 -0.01 -0.04 1.41 1.34 1ndfA1 LYS 397 H -0.04 0.50 -0.16 -0.55 8.42 8.16 1ndfA1 LYS 397 HA -0.04 -0.01 0.36 -0.75 4.32 3.87 1ndfA1 LYS 397 HB2 -0.02 0.13 0.18 -0.04 1.87 2.12 1ndfA1 LYS 397 HB3 -0.01 -0.09 0.00 -0.04 1.79 1.65 1ndfA1 LYS 397 HG2 -0.03 -0.10 0.05 -0.04 1.46 1.34 1ndfA1 LYS 397 HG3 -0.04 0.32 0.10 -0.04 1.46 1.80 1ndfA1 LYS 397 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 1ndfA1 LYS 397 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.57 1ndfA1 LYS 397 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1ndfA1 LYS 397 HE3 -0.03 0.02 -0.05 -0.04 2.99 2.89 1ndfA1 GLN 398 H -0.02 0.47 -0.30 -0.55 8.47 8.07 1ndfA1 GLN 398 HA -0.02 -0.00 0.44 -0.75 4.36 4.02 1ndfA1 GLN 398 HB2 -0.02 0.15 0.17 -0.04 2.15 2.41 1ndfA1 GLN 398 HB3 -0.02 -0.04 0.01 -0.04 2.02 1.93 1ndfA1 GLN 398 HG2 -0.01 -0.05 0.03 -0.04 2.40 2.33 1ndfA1 GLN 398 HG3 -0.01 0.04 0.08 -0.04 2.39 2.46 1ndfA1 GLN 398 HE21 -0.00 -0.07 -0.10 -0.04 6.97 6.76 1ndfA1 GLN 398 HE22 -0.01 0.04 -0.05 -0.04 7.69 7.63 1ndfA1 ASN 399 H -0.03 0.49 -0.12 -0.55 8.53 8.32 1ndfA1 ASN 399 HA -0.03 0.01 0.44 -0.75 4.76 4.43 1ndfA1 ASN 399 HB2 -0.02 0.01 0.16 -0.04 2.88 2.99 1ndfA1 ASN 399 HB3 -0.05 0.11 0.21 -0.04 2.79 3.03 1ndfA1 ASN 399 HD21 -0.01 0.04 0.01 -0.04 7.03 7.02 1ndfA1 ASN 399 HD22 -0.07 0.10 -0.11 -0.04 7.74 7.62 1ndfA1 LEU 400 H -0.06 0.67 -0.08 -0.55 8.37 8.35 1ndfA1 LEU 400 HA -0.10 0.06 0.40 -0.75 4.35 3.95 1ndfA1 LEU 400 HB2 -0.11 0.09 0.06 -0.04 1.64 1.64 1ndfA1 LEU 400 HB3 -0.07 0.03 0.08 -0.04 1.64 1.65 1ndfA1 LEU 400 HG -0.11 -0.10 -0.21 -0.04 1.64 1.18 1ndfA1 LEU 400 HD13 -0.19 0.01 0.04 -0.04 0.93 0.74 1ndfA1 LEU 400 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.75 1ndfA1 SER 401 H -0.04 0.53 -0.24 -0.55 8.46 8.16 1ndfA1 SER 401 HA -0.05 -0.06 0.40 -0.75 4.49 4.03 1ndfA1 SER 401 HB2 -0.01 0.02 0.16 -0.04 3.95 4.08 1ndfA1 SER 401 HB3 -0.02 0.19 0.19 -0.04 3.93 4.25 1ndfA1 ILE 402 H -0.04 0.49 -0.18 -0.55 8.25 7.97 1ndfA1 ILE 402 HA -0.03 0.00 0.43 -0.75 4.18 3.83 1ndfA1 ILE 402 HB -0.02 0.17 0.17 -0.04 1.89 2.18 1ndfA1 ILE 402 HG12 -0.02 -0.06 0.04 -0.04 1.49 1.41 1ndfA1 ILE 402 HG13 -0.02 0.21 0.12 -0.04 1.21 1.47 1ndfA1 ILE 402 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.77 1ndfA1 ILE 402 HD13 -0.02 -0.03 -0.00 -0.04 0.88 0.79 1ndfA1 MET 403 H -0.05 0.42 -0.14 -0.55 8.47 8.15 1ndfA1 MET 403 HA 0.01 0.02 0.40 -0.75 4.52 4.19 1ndfA1 MET 403 HB2 -0.13 0.09 0.19 -0.04 2.15 2.27 1ndfA1 MET 403 HB3 -0.15 -0.01 -0.03 -0.04 2.03 1.80 1ndfA1 MET 403 HG2 0.15 -0.03 0.02 -0.04 2.63 2.73 1ndfA1 MET 403 HG3 0.01 0.12 0.07 -0.04 2.56 2.72 1ndfA1 MET 403 HE3 -0.23 -0.03 -0.03 -0.04 2.10 1.77 1ndfA1 ILE 404 H -0.17 0.65 -0.05 -0.55 8.25 8.12 1ndfA1 ILE 404 HA -0.36 0.01 0.37 -0.75 4.18 3.44 1ndfA1 ILE 404 HB -0.20 0.10 0.09 -0.04 1.89 1.83 1ndfA1 ILE 404 HG12 -1.18 -0.06 -0.06 -0.04 1.49 0.15 1ndfA1 ILE 404 HG13 -0.34 0.22 0.03 -0.04 1.21 1.07 1ndfA1 ILE 404 HG23 -0.31 -0.00 -0.15 -0.04 0.93 0.43 1ndfA1 ILE 404 HD13 -0.18 -0.03 -0.31 -0.04 0.88 0.32 1ndfA1 GLN 405 H -0.08 0.46 -0.20 -0.55 8.47 8.10 1ndfA1 GLN 405 HA -0.05 0.02 0.45 -0.75 4.36 4.03 1ndfA1 GLN 405 HB2 -0.03 0.11 0.11 -0.04 2.15 2.30 1ndfA1 GLN 405 HB3 -0.02 -0.08 0.09 -0.04 2.02 1.97 1ndfA1 GLN 405 HG2 -0.03 -0.08 0.05 -0.04 2.40 2.31 1ndfA1 GLN 405 HG3 -0.04 0.33 0.14 -0.04 2.39 2.78 1ndfA1 GLN 405 HE21 -0.01 -0.07 -0.08 -0.04 6.97 6.77 1ndfA1 GLN 405 HE22 -0.02 0.06 -0.23 -0.04 7.69 7.45 1ndfA1 ASP 406 H -0.02 0.39 -0.48 -0.55 8.40 7.74 1ndfA1 ASP 406 HA 0.04 0.05 0.76 -0.75 4.63 4.72 1ndfA1 ASP 406 HB2 0.02 0.06 0.09 -0.04 2.71 2.85 1ndfA1 ASP 406 HB3 0.07 0.16 0.14 -0.04 2.70 3.03 1ndfA1 LEU 407 H -0.01 0.39 -0.23 -0.55 8.37 7.97 1ndfA1 LEU 407 HA 0.05 0.16 0.94 -0.75 4.35 4.74 1ndfA1 LEU 407 HB2 0.00 0.05 0.05 -0.04 1.64 1.70 1ndfA1 LEU 407 HB3 -0.03 0.06 0.16 -0.04 1.64 1.78 1ndfA1 LEU 407 HG -0.04 -0.08 -0.31 -0.04 1.64 1.17 1ndfA1 LEU 407 HD13 -0.09 0.03 0.01 -0.04 0.93 0.84 1ndfA1 LEU 407 HD23 0.07 -0.02 -0.11 -0.04 0.89 0.80 1ndfA1 ASP 408 H -0.08 0.77 0.41 -0.55 8.40 8.96 1ndfA1 ASP 408 HA -0.04 0.13 0.88 -0.75 4.63 4.85 1ndfA1 ASP 408 HB2 -0.01 0.07 -0.10 -0.04 2.71 2.63 1ndfA1 ASP 408 HB3 -0.05 0.02 0.02 -0.04 2.70 2.66 1ndfA1 ILE 409 H -0.06 0.23 0.15 -0.55 8.25 8.02 1ndfA1 ILE 409 HA -0.06 0.38 1.31 -0.75 4.18 5.06 1ndfA1 ILE 409 HB -0.13 -0.01 0.07 -0.04 1.89 1.78 1ndfA1 ILE 409 HG12 -0.09 0.06 -0.13 -0.04 1.49 1.29 1ndfA1 ILE 409 HG13 -0.07 -0.07 -0.40 -0.04 1.21 0.63 1ndfA1 ILE 409 HG23 -0.20 -0.02 -0.25 -0.04 0.93 0.42 1ndfA1 ILE 409 HD13 -0.14 0.00 -0.17 -0.04 0.88 0.53 1ndfA1 MET 410 H -0.04 0.91 0.35 -0.55 8.47 9.15 1ndfA1 MET 410 HA -0.03 0.12 0.93 -0.75 4.52 4.79 1ndfA1 MET 410 HB2 -0.03 -0.10 -0.23 -0.04 2.15 1.74 1ndfA1 MET 410 HB3 -0.02 0.05 -0.05 -0.04 2.03 1.97 1ndfA1 MET 410 HG2 -0.07 -0.04 -0.11 -0.04 2.63 2.37 1ndfA1 MET 410 HG3 -0.00 0.01 -0.39 -0.04 2.56 2.14 1ndfA1 MET 410 HE3 -0.03 -0.02 0.03 -0.04 2.10 2.05 1ndfA1 MET 411 H -0.02 0.13 0.10 -0.55 8.47 8.13 1ndfA1 MET 411 HA 0.03 0.24 0.89 -0.75 4.52 4.92 1ndfA1 MET 411 HB2 -0.01 -0.12 0.02 -0.04 2.15 2.00 1ndfA1 MET 411 HB3 0.01 0.08 -0.04 -0.04 2.03 2.05 1ndfA1 MET 411 HG2 -0.14 -0.08 -0.22 -0.04 2.63 2.15 1ndfA1 MET 411 HG3 -0.15 0.06 -0.33 -0.04 2.56 2.10 1ndfA1 MET 411 HE3 0.06 0.03 -0.16 -0.04 2.10 1.99 1ndfA1 LEU 412 H 0.16 0.78 0.26 -0.55 8.37 9.01 1ndfA1 LEU 412 HA 0.13 0.15 1.02 -0.75 4.35 4.89 1ndfA1 LEU 412 HB2 0.10 0.02 -0.15 -0.04 1.64 1.58 1ndfA1 LEU 412 HB3 0.18 0.01 0.02 -0.04 1.64 1.80 1ndfA1 LEU 412 HG 0.38 -0.06 -0.39 -0.04 1.64 1.53 1ndfA1 LEU 412 HD13 0.21 -0.01 -0.14 -0.04 0.93 0.95 1ndfA1 LEU 412 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 1ndfA1 THR 413 H 0.13 0.20 0.10 -0.55 8.28 8.16 1ndfA1 THR 413 HA 0.20 0.20 0.89 -0.75 4.39 4.92 1ndfA1 THR 413 HB 0.07 -0.03 0.20 -0.04 4.32 4.51 1ndfA1 THR 413 HG23 0.07 0.00 -0.17 -0.04 1.22 1.08 1ndfA1 PHE 414 H 0.40 0.78 0.26 -0.55 8.34 9.22 1ndfA1 PHE 414 HA 0.08 0.02 0.63 -0.75 4.62 4.60 1ndfA1 PHE 414 HB2 0.35 0.04 0.10 -0.04 3.15 3.60 1ndfA1 PHE 414 HB3 0.14 -0.03 0.33 -0.04 3.06 3.45 1ndfA1 PHE 414 HD2 -0.09 0.11 0.05 -0.04 7.28 7.31 1ndfA1 PHE 414 HE2 -1.19 0.08 -0.00 -0.04 7.38 6.22 1ndfA1 PHE 414 HZ -0.35 0.02 -0.12 -0.04 7.32 6.83 1ndfA1 HIS 415 H -0.23 0.24 0.24 -0.55 8.41 8.11 1ndfA1 HIS 415 HA -0.08 0.12 0.58 -0.75 4.63 4.50 1ndfA1 HIS 415 HB2 -0.17 0.01 0.08 -0.04 3.26 3.14 1ndfA1 HIS 415 HB3 -0.19 0.03 0.06 -0.04 3.20 3.06 1ndfA1 HIS 415 HD2 -0.43 0.06 0.15 -0.04 6.97 6.71 1ndfA1 HIS 415 HE1 -0.19 0.00 -0.03 -0.04 7.75 7.49 1ndfA1 HIS 416 H -1.55 -0.01 -0.08 -0.55 8.41 6.24 1ndfA1 HIS 416 HA -0.50 0.04 0.38 -0.75 4.63 3.81 1ndfA1 HIS 416 HB2 -1.24 0.00 0.03 -0.04 3.26 2.01 1ndfA1 HIS 416 HB3 -0.24 0.03 0.01 -0.04 3.20 2.95 1ndfA1 HIS 416 HD2 -1.63 -0.00 0.05 -0.04 6.97 5.35 1ndfA1 HIS 416 HE1 -0.08 0.01 0.01 -0.04 7.75 7.64 1ndfA1 PHE 417 H -0.34 0.23 -0.15 -0.55 8.34 7.53 1ndfA1 PHE 417 HA 0.08 0.17 0.34 -0.75 4.62 4.46 1ndfA1 PHE 417 HB2 0.14 -0.19 0.10 -0.04 3.15 3.16 1ndfA1 PHE 417 HB3 0.06 0.20 -0.03 -0.04 3.06 3.24 1ndfA1 PHE 417 HD2 0.09 0.14 -0.31 -0.04 7.28 7.15 1ndfA1 PHE 417 HE2 0.07 0.00 -0.16 -0.04 7.38 7.25 1ndfA1 PHE 417 HZ 0.33 0.09 -0.14 -0.04 7.32 7.55 1ndfA1 GLY 418 H 0.34 0.07 -0.04 -0.55 8.43 8.25 1ndfA1 GLY 418 HA2 0.18 0.17 0.53 -0.51 4.01 4.39 1ndfA1 GLY 418 HA3 0.12 0.06 -0.01 -0.51 4.01 3.67 1ndfA1 LYS 419 H 0.07 0.65 0.24 -0.55 8.42 8.82 1ndfA1 LYS 419 HA 0.05 0.03 0.47 -0.75 4.32 4.12 1ndfA1 LYS 419 HB2 0.03 -0.01 0.04 -0.04 1.87 1.89 1ndfA1 LYS 419 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 1ndfA1 LYS 419 HG2 0.04 -0.09 -0.02 -0.04 1.46 1.35 1ndfA1 LYS 419 HG3 0.02 0.15 -0.20 -0.04 1.46 1.39 1ndfA1 LYS 419 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 1ndfA1 LYS 419 HD3 0.03 0.05 -0.03 -0.04 1.68 1.68 1ndfA1 LYS 419 HE2 0.00 0.04 -0.28 -0.04 2.99 2.71 1ndfA1 LYS 419 HE3 0.02 -0.06 -0.14 -0.04 2.99 2.77 1ndfA1 ASP 420 H 0.10 0.51 -0.00 -0.55 8.40 8.45 1ndfA1 ASP 420 HA 0.01 0.03 0.33 -0.75 4.63 4.25 1ndfA1 ASP 420 HB2 0.06 0.01 0.01 -0.04 2.71 2.75 1ndfA1 ASP 420 HB3 0.06 -0.00 0.11 -0.04 2.70 2.83 1ndfA1 PHE 421 H 0.16 0.11 -0.21 -0.55 8.34 7.84 1ndfA1 PHE 421 HA -0.17 0.08 0.37 -0.75 4.62 4.15 1ndfA1 PHE 421 HB2 -0.46 -0.02 0.04 -0.04 3.15 2.67 1ndfA1 PHE 421 HB3 -0.78 0.08 0.03 -0.04 3.06 2.35 1ndfA1 PHE 421 HD2 -0.67 0.00 -0.10 -0.04 7.28 6.46 1ndfA1 PHE 421 HE2 -0.08 0.02 -0.13 -0.04 7.38 7.15 1ndfA1 PHE 421 HZ -0.04 0.06 -0.03 -0.04 7.32 7.26 1ndfA1 PRO 422 HA -0.65 0.04 0.37 -0.51 4.44 3.69 1ndfA1 PRO 422 HB2 -0.15 0.07 -0.02 -0.04 2.28 2.14 1ndfA1 PRO 422 HB3 -0.23 -0.03 -0.18 -0.04 2.02 1.54 1ndfA1 PRO 422 HG2 -0.21 0.01 0.02 -0.04 2.03 1.81 1ndfA1 PRO 422 HG3 -1.21 0.01 -0.04 -0.04 2.03 0.75 1ndfA1 PRO 422 HD2 -0.04 0.20 -0.04 -0.04 3.68 3.75 1ndfA1 PRO 422 HD3 -0.13 0.04 0.04 -0.04 3.65 3.57 1ndfA1 LYS 423 H -0.15 0.55 -0.27 -0.55 8.42 7.99 1ndfA1 LYS 423 HA -0.09 0.04 0.47 -0.75 4.32 3.98 1ndfA1 LYS 423 HB2 -0.06 0.13 0.10 -0.04 1.87 2.00 1ndfA1 LYS 423 HB3 -0.05 -0.05 0.02 -0.04 1.79 1.66 1ndfA1 LYS 423 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 1ndfA1 LYS 423 HG3 -0.03 0.15 0.06 -0.04 1.46 1.59 1ndfA1 LYS 423 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1ndfA1 LYS 423 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.57 1ndfA1 LYS 423 HE2 0.01 -0.08 -0.29 -0.04 2.99 2.58 1ndfA1 LYS 423 HE3 -0.01 0.04 -0.10 -0.04 2.99 2.88 1ndfA1 SER 424 H -0.24 0.46 -0.21 -0.55 8.46 7.92 1ndfA1 SER 424 HA -0.10 0.01 0.44 -0.75 4.49 4.08 1ndfA1 SER 424 HB2 -0.08 -0.08 0.14 -0.04 3.95 3.88 1ndfA1 SER 424 HB3 -0.09 0.04 0.15 -0.04 3.93 3.99 1ndfA1 GLU 425 H -0.34 0.31 -0.63 -0.55 8.60 7.39 1ndfA1 GLU 425 HA -0.16 0.14 0.77 -0.75 4.29 4.29 1ndfA1 GLU 425 HB2 -0.37 0.03 0.05 -0.04 2.09 1.76 1ndfA1 GLU 425 HB3 -0.16 -0.05 0.10 -0.04 1.99 1.84 1ndfA1 GLU 425 HG2 -0.95 0.07 -0.18 -0.04 2.34 1.24 1ndfA1 GLU 425 HG3 -0.66 -0.07 -0.10 -0.04 2.34 1.47 1ndfA1 LYS 426 H -0.12 0.44 -0.31 -0.55 8.42 7.86 1ndfA1 LYS 426 HA -0.06 0.03 0.33 -0.75 4.32 3.87 1ndfA1 LYS 426 HB2 -0.04 0.16 -0.15 -0.04 1.87 1.79 1ndfA1 LYS 426 HB3 -0.02 -0.09 0.23 -0.04 1.79 1.87 1ndfA1 LYS 426 HG2 -0.05 0.05 -0.12 -0.04 1.46 1.30 1ndfA1 LYS 426 HG3 -0.03 -0.06 -0.03 -0.04 1.46 1.30 1ndfA1 LYS 426 HD2 -0.02 -0.06 0.03 -0.04 1.69 1.60 1ndfA1 LYS 426 HD3 -0.04 0.09 0.08 -0.04 1.68 1.77 1ndfA1 LYS 426 HE2 -0.03 0.05 0.01 -0.04 2.99 2.98 1ndfA1 LYS 426 HE3 -0.02 -0.05 -0.00 -0.04 2.99 2.88 1ndfA1 LEU 427 H -0.11 0.69 -0.10 -0.55 8.37 8.31 1ndfA1 LEU 427 HA 0.00 0.14 0.85 -0.75 4.35 4.58 1ndfA1 LEU 427 HB2 -0.03 -0.02 -0.05 -0.04 1.64 1.49 1ndfA1 LEU 427 HB3 0.09 -0.08 -0.08 -0.04 1.64 1.52 1ndfA1 LEU 427 HG -0.05 0.23 -0.31 -0.04 1.64 1.47 1ndfA1 LEU 427 HD13 0.11 -0.02 -0.08 -0.04 0.93 0.90 1ndfA1 LEU 427 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1ndfA1 SER 428 H 0.05 0.14 0.05 -0.55 8.46 8.15 1ndfA1 SER 428 HA 0.04 0.19 0.44 -0.75 4.49 4.40 1ndfA1 SER 428 HB2 0.06 0.14 0.10 -0.04 3.95 4.21 1ndfA1 SER 428 HB3 0.08 0.00 0.16 -0.04 3.93 4.14 1ndfA1 PRO 429 HA 0.06 0.10 0.38 -0.51 4.44 4.47 1ndfA1 PRO 429 HB2 0.07 -0.01 0.07 -0.04 2.28 2.37 1ndfA1 PRO 429 HB3 0.05 0.06 0.06 -0.04 2.02 2.15 1ndfA1 PRO 429 HG2 0.02 0.04 0.11 -0.04 2.03 2.16 1ndfA1 PRO 429 HG3 -0.02 0.14 0.12 -0.04 2.03 2.23 1ndfA1 PRO 429 HD2 0.04 0.04 0.22 -0.04 3.68 3.94 1ndfA1 PRO 429 HD3 0.01 0.30 0.26 -0.04 3.65 4.18 1ndfA1 ASP 430 H 0.11 0.16 -0.15 -0.55 8.40 7.97 1ndfA1 ASP 430 HA 0.19 0.10 0.38 -0.75 4.63 4.55 1ndfA1 ASP 430 HB2 0.14 0.05 0.09 -0.04 2.71 2.95 1ndfA1 ASP 430 HB3 0.14 -0.02 0.02 -0.04 2.70 2.81 1ndfA1 ALA 431 H 0.12 0.09 -0.27 -0.55 8.40 7.79 1ndfA1 ALA 431 HA -0.17 0.05 0.36 -0.75 4.34 3.82 1ndfA1 ALA 431 HB3 0.14 0.04 0.06 -0.04 1.41 1.61 1ndfA1 PHE 432 H 0.20 0.58 -0.26 -0.55 8.34 8.30 1ndfA1 PHE 432 HA -0.03 0.02 0.35 -0.75 4.62 4.20 1ndfA1 PHE 432 HB2 0.01 0.03 -0.05 -0.04 3.15 3.09 1ndfA1 PHE 432 HB3 0.05 0.13 0.09 -0.04 3.06 3.28 1ndfA1 PHE 432 HD2 0.07 0.01 -0.24 -0.04 7.28 7.08 1ndfA1 PHE 432 HE2 0.30 0.02 -0.13 -0.04 7.38 7.53 1ndfA1 PHE 432 HZ 0.23 0.03 -0.13 -0.04 7.32 7.41 1ndfA1 ILE 433 H 0.19 0.57 -0.19 -0.55 8.25 8.27 1ndfA1 ILE 433 HA 0.09 0.02 0.34 -0.75 4.18 3.88 1ndfA1 ILE 433 HB -0.06 0.08 0.13 -0.04 1.89 2.00 1ndfA1 ILE 433 HG12 0.13 -0.04 -0.05 -0.04 1.49 1.49 1ndfA1 ILE 433 HG13 0.18 0.24 0.05 -0.04 1.21 1.65 1ndfA1 ILE 433 HG23 -0.46 -0.02 -0.16 -0.04 0.93 0.24 1ndfA1 ILE 433 HD13 -0.05 -0.03 -0.12 -0.04 0.88 0.64 1ndfA1 GLN 434 H -0.11 0.58 -0.13 -0.55 8.47 8.26 1ndfA1 GLN 434 HA -0.07 0.01 0.35 -0.75 4.36 3.89 1ndfA1 GLN 434 HB2 -0.73 0.07 0.12 -0.04 2.15 1.57 1ndfA1 GLN 434 HB3 -0.38 -0.04 -0.04 -0.04 2.02 1.52 1ndfA1 GLN 434 HG2 0.06 0.05 -0.00 -0.04 2.40 2.47 1ndfA1 GLN 434 HG3 -0.03 -0.04 -0.08 -0.04 2.39 2.20 1ndfA1 GLN 434 HE21 0.26 0.02 -0.10 -0.04 6.97 7.11 1ndfA1 GLN 434 HE22 0.44 -0.01 -0.11 -0.04 7.69 7.96 1ndfA1 VAL 435 H -0.20 0.60 -0.21 -0.55 8.24 7.88 1ndfA1 VAL 435 HA -0.04 0.01 0.45 -0.75 4.13 3.79 1ndfA1 VAL 435 HB -0.25 0.15 0.10 -0.04 2.12 2.08 1ndfA1 VAL 435 HG13 -0.17 -0.01 -0.09 -0.04 0.97 0.65 1ndfA1 VAL 435 HG23 -0.11 0.00 -0.11 -0.04 0.95 0.69 1ndfA1 ALA 436 H -0.17 0.49 -0.29 -0.55 8.40 7.89 1ndfA1 ALA 436 HA -0.03 0.02 0.33 -0.75 4.34 3.91 1ndfA1 ALA 436 HB3 -0.13 0.04 0.01 -0.04 1.41 1.30 1ndfA1 LEU 437 H -0.07 0.50 -0.20 -0.55 8.37 8.05 1ndfA1 LEU 437 HA -0.04 -0.00 0.42 -0.75 4.35 3.98 1ndfA1 LEU 437 HB2 -0.07 0.02 0.05 -0.04 1.64 1.60 1ndfA1 LEU 437 HB3 -0.01 0.14 0.10 -0.04 1.64 1.82 1ndfA1 LEU 437 HG 0.03 -0.01 -0.20 -0.04 1.64 1.41 1ndfA1 LEU 437 HD13 -0.05 -0.02 0.00 -0.04 0.93 0.83 1ndfA1 LEU 437 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.82 1ndfA1 GLN 438 H 0.03 0.47 -0.24 -0.55 8.47 8.18 1ndfA1 GLN 438 HA 0.11 0.00 0.42 -0.75 4.36 4.14 1ndfA1 GLN 438 HB2 0.09 0.16 0.15 -0.04 2.15 2.51 1ndfA1 GLN 438 HB3 0.10 -0.08 -0.01 -0.04 2.02 1.99 1ndfA1 GLN 438 HG2 0.03 0.19 0.02 -0.04 2.40 2.60 1ndfA1 GLN 438 HG3 0.07 0.08 -0.00 -0.04 2.39 2.50 1ndfA1 GLN 438 HE21 0.00 0.01 -0.13 -0.04 6.97 6.81 1ndfA1 GLN 438 HE22 0.03 0.04 -0.14 -0.04 7.69 7.58 1ndfA1 LEU 439 H 0.09 0.51 -0.23 -0.55 8.37 8.20 1ndfA1 LEU 439 HA 0.06 -0.01 0.41 -0.75 4.35 4.07 1ndfA1 LEU 439 HB2 0.15 -0.00 0.08 -0.04 1.64 1.83 1ndfA1 LEU 439 HB3 0.08 0.16 0.19 -0.04 1.64 2.03 1ndfA1 LEU 439 HG 0.05 -0.01 -0.21 -0.04 1.64 1.42 1ndfA1 LEU 439 HD13 -0.18 -0.02 0.01 -0.04 0.93 0.70 1ndfA1 LEU 439 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 1ndfA1 ALA 440 H 0.07 0.58 -0.12 -0.55 8.40 8.39 1ndfA1 ALA 440 HA 0.16 0.03 0.31 -0.75 4.34 4.09 1ndfA1 ALA 440 HB3 0.05 0.01 -0.09 -0.04 1.41 1.34 1ndfA1 TYR 441 H 0.21 0.61 -0.18 -0.55 8.29 8.38 1ndfA1 TYR 441 HA 0.07 -0.00 0.39 -0.75 4.56 4.27 1ndfA1 TYR 441 HB2 0.05 0.07 0.11 -0.04 3.06 3.25 1ndfA1 TYR 441 HB3 0.12 0.05 0.11 -0.04 2.98 3.22 1ndfA1 TYR 441 HD2 0.09 0.06 -0.09 -0.04 7.15 7.17 1ndfA1 TYR 441 HE2 0.00 0.07 -0.15 -0.04 6.85 6.73 1ndfA1 TYR 442 H 0.32 0.58 -0.17 -0.55 8.29 8.47 1ndfA1 TYR 442 HA 0.12 0.03 0.39 -0.75 4.56 4.35 1ndfA1 TYR 442 HB2 0.10 0.02 0.00 -0.04 3.06 3.14 1ndfA1 TYR 442 HB3 0.03 0.11 0.05 -0.04 2.98 3.13 1ndfA1 TYR 442 HD2 0.04 0.01 -0.35 -0.04 7.15 6.81 1ndfA1 TYR 442 HE2 0.01 0.02 -0.17 -0.04 6.85 6.66 1ndfA1 ARG 443 H 0.13 0.53 -0.23 -0.55 8.46 8.33 1ndfA1 ARG 443 HA 0.02 0.02 0.40 -0.75 4.34 4.02 1ndfA1 ARG 443 HB2 0.23 0.11 0.13 -0.04 1.90 2.34 1ndfA1 ARG 443 HB3 0.30 -0.08 0.02 -0.04 1.80 2.00 1ndfA1 ARG 443 HG2 0.10 -0.04 0.01 -0.04 1.67 1.70 1ndfA1 ARG 443 HG3 0.13 0.14 0.04 -0.04 1.67 1.94 1ndfA1 ARG 443 HD2 0.12 -0.01 -0.16 -0.04 3.22 3.13 1ndfA1 ARG 443 HD3 0.11 -0.06 -0.04 -0.04 3.22 3.19 1ndfA1 ILE 444 H -0.28 0.31 -0.38 -0.55 8.25 7.35 1ndfA1 ILE 444 HA -0.56 0.07 0.65 -0.75 4.18 3.58 1ndfA1 ILE 444 HB -0.73 0.09 0.18 -0.04 1.89 1.39 1ndfA1 ILE 444 HG12 -1.69 -0.06 -0.04 -0.04 1.49 -0.34 1ndfA1 ILE 444 HG13 -0.96 0.21 0.03 -0.04 1.21 0.46 1ndfA1 ILE 444 HG23 -1.11 -0.03 -0.11 -0.04 0.93 -0.35 1ndfA1 ILE 444 HD13 -0.48 -0.03 -0.11 -0.04 0.88 0.21 1ndfA1 TYR 445 H -0.31 0.61 0.15 -0.55 8.29 8.18 1ndfA1 TYR 445 HA -0.21 0.18 0.86 -0.75 4.56 4.64 1ndfA1 TYR 445 HB2 -0.37 0.12 0.08 -0.04 3.06 2.84 1ndfA1 TYR 445 HB3 -0.15 -0.06 0.09 -0.04 2.98 2.82 1ndfA1 TYR 445 HD2 -0.79 0.09 0.07 -0.04 7.15 6.49 1ndfA1 TYR 445 HE2 -0.22 -0.01 0.01 -0.04 6.85 6.58 1ndfA1 GLY 446 H -0.36 0.61 -0.01 -0.55 8.43 8.13 1ndfA1 GLY 446 HA2 -0.74 0.06 0.32 -0.51 4.01 3.13 1ndfA1 GLY 446 HA3 -0.25 0.01 0.44 -0.51 4.01 3.70 1ndfA1 GLN 447 H -0.10 0.24 -0.17 -0.55 8.47 7.89 1ndfA1 GLN 447 HA 0.29 0.02 0.44 -0.75 4.36 4.35 1ndfA1 GLN 447 HB2 0.14 -0.02 0.11 -0.04 2.15 2.34 1ndfA1 GLN 447 HB3 0.07 0.11 -0.12 -0.04 2.02 2.04 1ndfA1 GLN 447 HG2 0.10 0.05 -0.26 -0.04 2.40 2.24 1ndfA1 GLN 447 HG3 0.18 0.10 -0.30 -0.04 2.39 2.34 1ndfA1 GLN 447 HE21 0.05 -0.09 -0.01 -0.04 6.97 6.87 1ndfA1 GLN 447 HE22 0.10 0.07 -0.04 -0.04 7.69 7.77 1ndfA1 ALA 448 H 0.25 0.15 0.12 -0.55 8.40 8.37 1ndfA1 ALA 448 HA 0.31 0.09 0.59 -0.75 4.34 4.58 1ndfA1 ALA 448 HB3 0.14 0.02 0.03 -0.04 1.41 1.55 1ndfA1 CYS 449 H -0.03 0.19 0.13 -0.55 8.50 8.24 1ndfA1 CYS 449 HA 0.04 0.20 0.75 -0.75 4.58 4.81 1ndfA1 CYS 449 HB2 -0.07 -0.00 0.12 -0.04 2.97 2.98 1ndfA1 CYS 449 HB3 -0.06 0.09 -0.18 -0.04 2.97 2.78 1ndfA1 ALA 450 H 0.04 0.22 0.16 -0.55 8.40 8.27 1ndfA1 ALA 450 HA 0.13 0.00 0.46 -0.75 4.34 4.17 1ndfA1 ALA 450 HB3 -0.02 0.11 0.05 -0.04 1.41 1.50 1ndfA1 THR 451 H 0.21 0.11 0.30 -0.55 8.28 8.35 1ndfA1 THR 451 HA 0.21 0.29 1.09 -0.75 4.39 5.22 1ndfA1 THR 451 HB 0.07 -0.31 0.14 -0.04 4.32 4.18 1ndfA1 THR 451 HG23 0.06 0.02 -0.14 -0.04 1.22 1.11 1ndfA1 TYR 452 H 0.08 0.77 0.39 -0.55 8.29 8.97 1ndfA1 TYR 452 HA -0.40 0.15 0.98 -0.75 4.56 4.54 1ndfA1 TYR 452 HB2 -2.12 0.02 0.04 -0.04 3.06 0.96 1ndfA1 TYR 452 HB3 -0.47 -0.01 0.32 -0.04 2.98 2.78 1ndfA1 TYR 452 HD2 -0.68 0.01 -0.23 -0.04 7.15 6.21 1ndfA1 TYR 452 HE2 -0.10 -0.03 -0.10 -0.04 6.85 6.57 1ndfA1 GLU 453 H -0.52 0.38 0.34 -0.55 8.60 8.26 1ndfA1 GLU 453 HA 0.08 0.31 0.87 -0.75 4.29 4.81 1ndfA1 GLU 453 HB2 0.06 -0.03 -0.09 -0.04 2.09 1.99 1ndfA1 GLU 453 HB3 -0.10 -0.06 0.07 -0.04 1.99 1.86 1ndfA1 GLU 453 HG2 0.02 0.20 -0.14 -0.04 2.34 2.37 1ndfA1 GLU 453 HG3 0.12 -0.05 -0.08 -0.04 2.34 2.29 1ndfA1 SER 454 H 0.09 0.40 0.33 -0.55 8.46 8.74 1ndfA1 SER 454 HA -0.11 0.10 0.58 -0.75 4.49 4.31 1ndfA1 SER 454 HB2 0.06 -0.10 0.23 -0.04 3.95 4.09 1ndfA1 SER 454 HB3 0.06 0.00 0.03 -0.04 3.93 3.99 1ndfA1 ALA 455 H -0.14 0.43 0.40 -0.55 8.40 8.55 1ndfA1 ALA 455 HA -0.05 0.14 0.87 -0.75 4.34 4.55 1ndfA1 ALA 455 HB3 -0.10 -0.01 -0.13 -0.04 1.41 1.13 1ndfA1 SER 456 H -0.01 0.15 0.15 -0.55 8.46 8.20 1ndfA1 SER 456 HA -0.02 0.25 0.77 -0.75 4.49 4.73 1ndfA1 SER 456 HB2 -0.00 0.02 0.13 -0.04 3.95 4.06 1ndfA1 SER 456 HB3 -0.00 0.01 0.19 -0.04 3.93 4.08 1ndfA1 LEU 457 H -0.03 0.66 0.08 -0.55 8.37 8.54 1ndfA1 LEU 457 HA 0.09 0.30 0.81 -0.75 4.35 4.79 1ndfA1 LEU 457 HB2 -0.06 -0.06 -0.31 -0.04 1.64 1.17 1ndfA1 LEU 457 HB3 0.09 -0.02 0.09 -0.04 1.64 1.77 1ndfA1 LEU 457 HG -0.11 -0.02 -0.22 -0.04 1.64 1.25 1ndfA1 LEU 457 HD13 0.12 0.05 -0.02 -0.04 0.93 1.04 1ndfA1 LEU 457 HD23 -0.06 -0.01 -0.56 -0.04 0.89 0.22 1ndfA1 ARG 458 H -0.00 0.08 -0.29 -0.55 8.46 7.69 1ndfA1 ARG 458 HA 0.00 0.18 0.46 -0.75 4.34 4.22 1ndfA1 ARG 458 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.87 1ndfA1 ARG 458 HB3 -0.00 -0.03 0.14 -0.04 1.80 1.87 1ndfA1 ARG 458 HG2 -0.01 0.08 0.09 -0.04 1.67 1.78 1ndfA1 ARG 458 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.64 1ndfA1 ARG 458 HD2 -0.05 -0.05 0.01 -0.04 3.22 3.09 1ndfA1 ARG 458 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.12 1ndfA1 MET 459 H -0.11 0.14 -0.44 -0.55 8.47 7.52 1ndfA1 MET 459 HA -0.18 0.24 0.62 -0.75 4.52 4.45 1ndfA1 MET 459 HB2 -0.32 0.02 0.12 -0.04 2.15 1.93 1ndfA1 MET 459 HB3 -0.20 -0.10 0.05 -0.04 2.03 1.74 1ndfA1 MET 459 HG2 -0.41 0.16 0.04 -0.04 2.63 2.38 1ndfA1 MET 459 HG3 -1.69 0.03 -0.30 -0.04 2.56 0.55 1ndfA1 MET 459 HE3 -0.08 -0.04 -0.08 -0.04 2.10 1.86 1ndfA1 PHE 460 H -0.02 0.31 -0.34 -0.55 8.34 7.74 1ndfA1 PHE 460 HA 0.00 0.40 0.88 -0.75 4.62 5.14 1ndfA1 PHE 460 HB2 -0.04 -0.03 0.03 -0.04 3.15 3.07 1ndfA1 PHE 460 HB3 -0.01 -0.05 -0.08 -0.04 3.06 2.88 1ndfA1 PHE 460 HD2 -0.00 0.04 -0.30 -0.04 7.28 6.97 1ndfA1 PHE 460 HE2 0.01 -0.05 -0.22 -0.04 7.38 7.09 1ndfA1 PHE 460 HZ 0.02 0.12 -0.18 -0.04 7.32 7.24 1ndfA1 HIS 461 H 0.23 0.67 0.18 -0.55 8.41 8.95 1ndfA1 HIS 461 HA -0.02 -0.09 0.45 -0.75 4.63 4.22 1ndfA1 HIS 461 HB2 -0.01 0.22 0.06 -0.04 3.26 3.49 1ndfA1 HIS 461 HB3 0.02 0.00 0.15 -0.04 3.20 3.33 1ndfA1 HIS 461 HD2 -0.01 0.10 -0.04 -0.04 6.97 6.98 1ndfA1 HIS 461 HE1 -0.03 -0.04 -0.03 -0.04 7.75 7.61 1ndfA1 LEU 462 H -0.11 0.05 0.25 -0.55 8.37 8.02 1ndfA1 LEU 462 HA -0.14 -0.04 0.31 -0.75 4.35 3.72 1ndfA1 LEU 462 HB2 -0.26 0.19 0.06 -0.04 1.64 1.58 1ndfA1 LEU 462 HB3 -0.18 -0.04 0.15 -0.04 1.64 1.53 1ndfA1 LEU 462 HG -1.46 -0.01 -0.33 -0.04 1.64 -0.21 1ndfA1 LEU 462 HD13 -0.21 -0.01 -0.07 -0.04 0.93 0.60 1ndfA1 LEU 462 HD23 -0.22 -0.00 0.02 -0.04 0.89 0.65 1ndfA1 GLY 463 H -0.00 0.54 -0.36 -0.55 8.43 8.05 1ndfA1 GLY 463 HA2 -0.08 -0.08 0.26 -0.51 4.01 3.60 1ndfA1 GLY 463 HA3 0.03 0.30 0.09 -0.51 4.01 3.92 1ndfA1 ARG 464 H -0.13 0.07 0.05 -0.55 8.46 7.89 1ndfA1 ARG 464 HA -0.01 0.20 0.84 -0.75 4.34 4.61 1ndfA1 ARG 464 HB2 -0.19 -0.11 0.23 -0.04 1.90 1.78 1ndfA1 ARG 464 HB3 0.08 0.05 0.07 -0.04 1.80 1.96 1ndfA1 ARG 464 HG2 0.03 0.11 -0.11 -0.04 1.67 1.66 1ndfA1 ARG 464 HG3 0.26 -0.00 -0.02 -0.04 1.67 1.87 1ndfA1 ARG 464 HD2 0.05 -0.02 -0.09 -0.04 3.22 3.13 1ndfA1 ARG 464 HD3 0.08 0.04 -0.11 -0.04 3.22 3.20 1ndfA1 THR 465 H -0.38 0.20 0.20 -0.55 8.28 7.76 1ndfA1 THR 465 HA -0.13 0.26 1.09 -0.75 4.39 4.86 1ndfA1 THR 465 HB -0.09 0.01 0.22 -0.04 4.32 4.41 1ndfA1 THR 465 HG23 0.05 -0.01 -0.24 -0.04 1.22 0.97 1ndfA1 ASP 466 H -0.18 0.52 0.39 -0.55 8.40 8.58 1ndfA1 ASP 466 HA -0.34 0.09 0.62 -0.75 4.63 4.24 1ndfA1 ASP 466 HB2 -0.14 0.11 -0.13 -0.04 2.71 2.50 1ndfA1 ASP 466 HB3 -0.13 0.04 -0.06 -0.04 2.70 2.51 1ndfA1 THR 467 H -0.24 -0.01 0.17 -0.55 8.28 7.65 1ndfA1 THR 467 HA -0.65 0.35 1.09 -0.75 4.39 4.43 1ndfA1 THR 467 HB -0.29 -0.15 0.12 -0.04 4.32 3.95 1ndfA1 THR 467 HG23 -0.72 0.03 -0.14 -0.04 1.22 0.34 1ndfA1 ILE 468 H -0.49 0.71 0.35 -0.55 8.25 8.27 1ndfA1 ILE 468 HA -0.64 0.08 0.74 -0.75 4.18 3.60 1ndfA1 ILE 468 HB -0.28 0.05 0.11 -0.04 1.89 1.72 1ndfA1 ILE 468 HG12 -0.17 0.01 -0.14 -0.04 1.49 1.15 1ndfA1 ILE 468 HG13 -0.20 -0.06 -0.20 -0.04 1.21 0.72 1ndfA1 ILE 468 HG23 -0.64 -0.02 -0.26 -0.04 0.93 -0.02 1ndfA1 ILE 468 HD13 -0.09 0.03 -0.09 -0.04 0.88 0.69 1ndfA1 ARG 469 H -1.44 0.15 0.09 -0.55 8.46 6.71 1ndfA1 ARG 469 HA -0.15 0.42 0.98 -0.75 4.34 4.83 1ndfA1 ARG 469 HB2 0.07 -0.06 0.20 -0.04 1.90 2.06 1ndfA1 ARG 469 HB3 0.12 0.08 0.11 -0.04 1.80 2.07 1ndfA1 ARG 469 HG2 0.19 0.16 0.07 -0.04 1.67 2.05 1ndfA1 ARG 469 HG3 -0.08 -0.12 -0.15 -0.04 1.67 1.27 1ndfA1 ARG 469 HD2 0.36 -0.09 0.01 -0.04 3.22 3.46 1ndfA1 ARG 469 HD3 0.40 0.08 0.02 -0.04 3.22 3.68 1ndfA1 SER 470 H -0.02 0.30 0.05 -0.55 8.46 8.25 1ndfA1 SER 470 HA 0.15 0.08 0.42 -0.75 4.49 4.38 1ndfA1 SER 470 HB2 0.07 0.03 -0.06 -0.04 3.95 3.95 1ndfA1 SER 470 HB3 0.10 -0.00 -0.02 -0.04 3.93 3.96 1ndfA1 ALA 471 H 0.08 0.10 -0.12 -0.55 8.40 7.92 1ndfA1 ALA 471 HA 0.09 0.05 0.67 -0.75 4.34 4.39 1ndfA1 ALA 471 HB3 0.09 0.04 0.06 -0.04 1.41 1.56 1ndfA1 SER 472 H 0.10 0.11 0.17 -0.55 8.46 8.29 1ndfA1 SER 472 HA 0.14 0.36 0.89 -0.75 4.49 5.13 1ndfA1 SER 472 HB2 0.14 -0.07 0.11 -0.04 3.95 4.09 1ndfA1 SER 472 HB3 0.16 0.22 -0.21 -0.04 3.93 4.06 1ndfA1 ILE 473 H 0.09 0.27 0.15 -0.55 8.25 8.21 1ndfA1 ILE 473 HA 0.03 0.12 0.41 -0.75 4.18 3.99 1ndfA1 ILE 473 HB 0.05 -0.05 0.15 -0.04 1.89 2.00 1ndfA1 ILE 473 HG12 -0.01 0.01 0.06 -0.04 1.49 1.50 1ndfA1 ILE 473 HG13 0.06 0.14 0.16 -0.04 1.21 1.53 1ndfA1 ILE 473 HG23 -0.00 0.01 -0.10 -0.04 0.93 0.80 1ndfA1 ILE 473 HD13 0.01 -0.00 0.07 -0.04 0.88 0.92 1ndfA1 ASP 474 H 0.07 0.10 -0.10 -0.55 8.40 7.92 1ndfA1 ASP 474 HA 0.05 0.13 0.44 -0.75 4.63 4.49 1ndfA1 ASP 474 HB2 0.07 -0.01 0.04 -0.04 2.71 2.77 1ndfA1 ASP 474 HB3 0.05 0.06 -0.16 -0.04 2.70 2.60 1ndfA1 SER 475 H 0.08 0.04 -0.26 -0.55 8.46 7.78 1ndfA1 SER 475 HA 0.14 0.11 0.55 -0.75 4.49 4.53 1ndfA1 SER 475 HB2 0.11 0.05 0.12 -0.04 3.95 4.19 1ndfA1 SER 475 HB3 0.10 0.05 0.15 -0.04 3.93 4.19 1ndfA1 LEU 476 H 0.04 0.56 -0.12 -0.55 8.37 8.31 1ndfA1 LEU 476 HA -0.09 0.05 0.41 -0.75 4.35 3.97 1ndfA1 LEU 476 HB2 0.02 0.02 0.09 -0.04 1.64 1.74 1ndfA1 LEU 476 HB3 -0.00 0.08 0.12 -0.04 1.64 1.80 1ndfA1 LEU 476 HG -0.07 -0.03 -0.17 -0.04 1.64 1.33 1ndfA1 LEU 476 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.86 1ndfA1 LEU 476 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 1ndfA1 ALA 477 H 0.01 0.44 -0.17 -0.55 8.40 8.14 1ndfA1 ALA 477 HA -0.04 0.02 0.40 -0.75 4.34 3.97 1ndfA1 ALA 477 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 1ndfA1 PHE 478 H 0.14 0.38 -0.35 -0.55 8.34 7.95 1ndfA1 PHE 478 HA -0.04 0.01 0.40 -0.75 4.62 4.23 1ndfA1 PHE 478 HB2 -0.03 0.14 -0.07 -0.04 3.15 3.16 1ndfA1 PHE 478 HB3 -0.04 0.07 0.18 -0.04 3.06 3.22 1ndfA1 PHE 478 HD2 -0.04 0.00 -0.10 -0.04 7.28 7.10 1ndfA1 PHE 478 HE2 -0.05 0.02 -0.11 -0.04 7.38 7.21 1ndfA1 PHE 478 HZ -0.05 0.01 -0.10 -0.04 7.32 7.15 1ndfA1 VAL 479 H -0.14 0.62 -0.01 -0.55 8.24 8.17 1ndfA1 VAL 479 HA -0.68 0.02 0.33 -0.75 4.13 3.04 1ndfA1 VAL 479 HB -0.27 -0.00 0.01 -0.04 2.12 1.82 1ndfA1 VAL 479 HG13 -0.01 0.05 -0.15 -0.04 0.97 0.82 1ndfA1 VAL 479 HG23 -0.62 0.02 -0.03 -0.04 0.95 0.29 1ndfA1 LYS 480 H -0.34 0.48 -0.38 -0.55 8.42 7.62 1ndfA1 LYS 480 HA -0.24 0.06 0.43 -0.75 4.32 3.82 1ndfA1 LYS 480 HB2 -0.14 0.10 0.13 -0.04 1.87 1.91 1ndfA1 LYS 480 HB3 -0.08 -0.07 -0.03 -0.04 1.79 1.57 1ndfA1 LYS 480 HG2 -0.16 -0.02 -0.03 -0.04 1.46 1.21 1ndfA1 LYS 480 HG3 -0.40 0.12 0.02 -0.04 1.46 1.16 1ndfA1 LYS 480 HD2 -0.06 -0.02 -0.08 -0.04 1.69 1.48 1ndfA1 LYS 480 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.54 1ndfA1 LYS 480 HE2 0.13 0.03 -0.03 -0.04 2.99 3.08 1ndfA1 LYS 480 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1ndfA1 GLY 481 H -0.14 0.55 -0.07 -0.55 8.43 8.22 1ndfA1 GLY 481 HA2 -0.05 -0.05 0.39 -0.51 4.01 3.79 1ndfA1 GLY 481 HA3 -0.05 0.03 0.33 -0.51 4.01 3.80 1ndfA1 MET 482 H -0.35 0.57 -0.31 -0.55 8.47 7.84 1ndfA1 MET 482 HA -0.12 -0.01 0.34 -0.75 4.52 3.97 1ndfA1 MET 482 HB2 -0.94 0.04 0.02 -0.04 2.15 1.23 1ndfA1 MET 482 HB3 -0.40 0.10 0.05 -0.04 2.03 1.74 1ndfA1 MET 482 HG2 -0.22 -0.05 -0.08 -0.04 2.63 2.24 1ndfA1 MET 482 HG3 -0.11 0.01 -0.15 -0.04 2.56 2.27 1ndfA1 MET 482 HE3 0.06 0.02 -0.09 -0.04 2.10 2.05 1ndfA1 GLY 483 H -0.10 0.36 -0.27 -0.55 8.43 7.87 1ndfA1 GLY 483 HA2 -0.02 0.11 0.66 -0.51 4.01 4.25 1ndfA1 GLY 483 HA3 0.01 -0.00 0.28 -0.51 4.01 3.80 1ndfA1 ASP 484 H -0.04 0.32 -0.36 -0.55 8.40 7.78 1ndfA1 ASP 484 HA 0.00 0.02 0.66 -0.75 4.63 4.56 1ndfA1 ASP 484 HB2 -0.01 0.21 0.07 -0.04 2.71 2.93 1ndfA1 ASP 484 HB3 -0.02 0.05 0.21 -0.04 2.70 2.90 1ndfA1 SER 485 H 0.00 0.19 0.19 -0.55 8.46 8.30 1ndfA1 SER 485 HA 0.00 0.18 0.36 -0.75 4.49 4.28 1ndfA1 SER 485 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 1ndfA1 SER 485 HB3 0.00 0.06 0.11 -0.04 3.93 4.06 1ndfA1 THR 486 H -0.00 0.03 -0.50 -0.55 8.28 7.26 1ndfA1 THR 486 HA 0.00 0.15 0.69 -0.75 4.39 4.48 1ndfA1 THR 486 HB -0.00 -0.01 0.10 -0.04 4.32 4.37 1ndfA1 THR 486 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 1ndfA1 VAL 487 H -0.00 0.52 -0.25 -0.55 8.24 7.96 1ndfA1 VAL 487 HA -0.01 0.11 0.83 -0.75 4.13 4.31 1ndfA1 VAL 487 HB -0.01 0.33 0.22 -0.04 2.12 2.62 1ndfA1 VAL 487 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.79 1ndfA1 VAL 487 HG23 -0.01 -0.06 -0.04 -0.04 0.95 0.80 1ndfA1 PRO 488 HA -0.00 0.12 0.42 -0.51 4.44 4.47 1ndfA1 PRO 488 HB2 -0.03 -0.16 0.02 -0.04 2.28 2.07 1ndfA1 PRO 488 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 1ndfA1 PRO 488 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 1ndfA1 PRO 488 HG3 -0.00 0.12 0.05 -0.04 2.03 2.16 1ndfA1 PRO 488 HD2 -0.01 -0.00 0.19 -0.04 3.68 3.81 1ndfA1 PRO 488 HD3 -0.01 0.36 0.33 -0.04 3.65 4.29 1ndfA1 GLU 489 H -0.00 0.20 0.18 -0.55 8.60 8.43 1ndfA1 GLU 489 HA -0.01 0.13 0.41 -0.75 4.29 4.06 1ndfA1 GLU 489 HB2 0.09 -0.03 0.16 -0.04 2.09 2.27 1ndfA1 GLU 489 HB3 0.07 0.09 -0.05 -0.04 1.99 2.06 1ndfA1 GLU 489 HG2 0.10 0.01 0.07 -0.04 2.34 2.48 1ndfA1 GLU 489 HG3 0.07 0.04 0.07 -0.04 2.34 2.48 1ndfA1 GLN 490 H -0.17 0.06 -0.26 -0.55 8.47 7.56 1ndfA1 GLN 490 HA -0.48 0.16 0.35 -0.75 4.36 3.64 1ndfA1 GLN 490 HB2 -0.08 -0.06 0.00 -0.04 2.15 1.97 1ndfA1 GLN 490 HB3 -0.08 0.04 -0.03 -0.04 2.02 1.91 1ndfA1 GLN 490 HG2 -0.02 0.03 0.01 -0.04 2.40 2.37 1ndfA1 GLN 490 HG3 -0.16 0.10 0.01 -0.04 2.39 2.30 1ndfA1 GLN 490 HE21 0.09 -0.01 0.01 -0.04 6.97 7.02 1ndfA1 GLN 490 HE22 0.11 0.07 0.00 -0.04 7.69 7.83 1ndfA1 GLN 491 H -0.07 0.35 -0.43 -0.55 8.47 7.77 1ndfA1 GLN 491 HA -0.02 0.10 0.67 -0.75 4.36 4.36 1ndfA1 GLN 491 HB2 -0.02 -0.05 0.03 -0.04 2.15 2.07 1ndfA1 GLN 491 HB3 -0.01 0.16 0.05 -0.04 2.02 2.18 1ndfA1 GLN 491 HG2 -0.00 0.00 -0.02 -0.04 2.40 2.33 1ndfA1 GLN 491 HG3 0.01 0.01 -0.21 -0.04 2.39 2.16 1ndfA1 GLN 491 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 1ndfA1 GLN 491 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 1ndfA1 LYS 492 H -0.02 0.51 -0.03 -0.55 8.42 8.33 1ndfA1 LYS 492 HA 0.08 0.01 0.29 -0.75 4.32 3.94 1ndfA1 LYS 492 HB2 0.04 0.04 0.13 -0.04 1.87 2.04 1ndfA1 LYS 492 HB3 0.11 -0.03 -0.07 -0.04 1.79 1.76 1ndfA1 LYS 492 HG2 0.00 0.09 -0.18 -0.04 1.46 1.34 1ndfA1 LYS 492 HG3 0.00 0.11 -0.31 -0.04 1.46 1.22 1ndfA1 LYS 492 HD2 0.04 -0.13 -0.01 -0.04 1.69 1.55 1ndfA1 LYS 492 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 1ndfA1 LYS 492 HE2 0.01 -0.10 -0.06 -0.04 2.99 2.80 1ndfA1 LYS 492 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.87 1ndfA1 VAL 493 H -0.01 0.62 -0.20 -0.55 8.24 8.10 1ndfA1 VAL 493 HA 0.07 0.00 0.29 -0.75 4.13 3.74 1ndfA1 VAL 493 HB 0.00 0.06 -0.06 -0.04 2.12 2.08 1ndfA1 VAL 493 HG13 0.09 0.01 -0.06 -0.04 0.97 0.96 1ndfA1 VAL 493 HG23 0.02 0.17 0.02 -0.04 0.95 1.12 1ndfA1 GLU 494 H 0.00 0.29 -0.40 -0.55 8.60 7.95 1ndfA1 GLU 494 HA 0.00 0.04 0.47 -0.75 4.29 4.04 1ndfA1 GLU 494 HB2 0.01 0.15 0.16 -0.04 2.09 2.36 1ndfA1 GLU 494 HB3 0.00 -0.08 0.03 -0.04 1.99 1.91 1ndfA1 GLU 494 HG2 -0.00 -0.04 0.05 -0.04 2.34 2.31 1ndfA1 GLU 494 HG3 -0.02 0.21 0.13 -0.04 2.34 2.62 1ndfA1 LEU 495 H 0.06 0.56 -0.14 -0.55 8.37 8.29 1ndfA1 LEU 495 HA 0.05 -0.03 0.41 -0.75 4.35 4.01 1ndfA1 LEU 495 HB2 0.23 0.23 0.14 -0.04 1.64 2.21 1ndfA1 LEU 495 HB3 0.22 -0.10 -0.05 -0.04 1.64 1.66 1ndfA1 LEU 495 HG 0.05 0.14 0.00 -0.04 1.64 1.79 1ndfA1 LEU 495 HD13 0.04 0.02 -0.08 -0.04 0.93 0.87 1ndfA1 LEU 495 HD23 0.04 -0.04 -0.08 -0.04 0.89 0.78 1ndfA1 LEU 496 H 0.01 0.52 -0.25 -0.55 8.37 8.10 1ndfA1 LEU 496 HA -1.22 -0.02 0.42 -0.75 4.35 2.77 1ndfA1 LEU 496 HB2 -0.19 0.05 0.05 -0.04 1.64 1.51 1ndfA1 LEU 496 HB3 -0.13 0.22 0.17 -0.04 1.64 1.86 1ndfA1 LEU 496 HG -0.77 -0.07 -0.03 -0.04 1.64 0.73 1ndfA1 LEU 496 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 1ndfA1 LEU 496 HD23 -0.16 -0.02 -0.29 -0.04 0.89 0.37 1ndfA1 ARG 497 H -0.08 0.69 -0.03 -0.55 8.46 8.48 1ndfA1 ARG 497 HA -0.06 -0.01 0.42 -0.75 4.34 3.94 1ndfA1 ARG 497 HB2 -0.02 0.10 0.20 -0.04 1.90 2.15 1ndfA1 ARG 497 HB3 -0.01 -0.06 0.03 -0.04 1.80 1.72 1ndfA1 ARG 497 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.64 1ndfA1 ARG 497 HG3 -0.01 0.07 0.08 -0.04 1.67 1.76 1ndfA1 ARG 497 HD2 0.01 0.00 -0.05 -0.04 3.22 3.14 1ndfA1 ARG 497 HD3 0.00 -0.05 0.02 -0.04 3.22 3.15 1ndfA1 LYS 498 H -0.04 0.63 -0.20 -0.55 8.42 8.27 1ndfA1 LYS 498 HA -0.00 0.01 0.43 -0.75 4.32 4.00 1ndfA1 LYS 498 HB2 0.00 0.09 0.10 -0.04 1.87 2.02 1ndfA1 LYS 498 HB3 0.01 0.11 0.10 -0.04 1.79 1.97 1ndfA1 LYS 498 HG2 0.02 -0.09 -0.12 -0.04 1.46 1.23 1ndfA1 LYS 498 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 1ndfA1 LYS 498 HD2 0.02 0.04 -0.02 -0.04 1.69 1.68 1ndfA1 LYS 498 HD3 0.02 0.01 -0.03 -0.04 1.68 1.65 1ndfA1 LYS 498 HE2 0.03 -0.07 -0.03 -0.04 2.99 2.87 1ndfA1 LYS 498 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1ndfA1 ALA 499 H -0.09 0.57 -0.26 -0.55 8.40 8.07 1ndfA1 ALA 499 HA 0.02 -0.12 0.34 -0.75 4.34 3.83 1ndfA1 ALA 499 HB3 -0.10 0.07 0.04 -0.04 1.41 1.38 1ndfA1 VAL 500 H -0.11 0.62 -0.12 -0.55 8.24 8.07 1ndfA1 VAL 500 HA -0.00 0.03 0.43 -0.75 4.13 3.82 1ndfA1 VAL 500 HB -0.03 0.16 0.12 -0.04 2.12 2.33 1ndfA1 VAL 500 HG13 0.06 -0.04 -0.18 -0.04 0.97 0.77 1ndfA1 VAL 500 HG23 -0.13 0.05 -0.07 -0.04 0.95 0.76 1ndfA1 GLN 501 H 0.00 0.67 -0.08 -0.55 8.47 8.52 1ndfA1 GLN 501 HA 0.04 0.00 0.46 -0.75 4.36 4.11 1ndfA1 GLN 501 HB2 0.02 0.11 0.15 -0.04 2.15 2.39 1ndfA1 GLN 501 HB3 0.03 -0.05 0.02 -0.04 2.02 1.97 1ndfA1 GLN 501 HG2 0.01 0.18 0.09 -0.04 2.40 2.63 1ndfA1 GLN 501 HG3 0.01 -0.01 0.03 -0.04 2.39 2.38 1ndfA1 GLN 501 HE21 0.02 0.00 0.06 -0.04 6.97 7.01 1ndfA1 GLN 501 HE22 0.01 0.05 0.02 -0.04 7.69 7.74 1ndfA1 ALA 502 H 0.05 0.52 -0.29 -0.55 8.40 8.13 1ndfA1 ALA 502 HA 0.06 0.02 0.45 -0.75 4.34 4.12 1ndfA1 ALA 502 HB3 0.08 0.03 0.11 -0.04 1.41 1.59 1ndfA1 HIS 503 H 0.16 0.53 -0.17 -0.55 8.41 8.38 1ndfA1 HIS 503 HA 0.08 0.03 0.45 -0.75 4.63 4.43 1ndfA1 HIS 503 HB2 0.02 0.12 0.14 -0.04 3.26 3.50 1ndfA1 HIS 503 HB3 0.03 0.06 0.14 -0.04 3.20 3.38 1ndfA1 HIS 503 HD2 0.03 -0.06 -0.27 -0.04 6.97 6.63 1ndfA1 HIS 503 HE1 -0.05 0.00 -0.16 -0.04 7.75 7.49 1ndfA1 ARG 504 H 0.13 0.62 -0.12 -0.55 8.46 8.53 1ndfA1 ARG 504 HA 0.11 -0.04 0.45 -0.75 4.34 4.10 1ndfA1 ARG 504 HB2 0.09 0.02 0.16 -0.04 1.90 2.13 1ndfA1 ARG 504 HB3 0.06 0.16 0.13 -0.04 1.80 2.11 1ndfA1 ARG 504 HG2 0.06 -0.04 0.04 -0.04 1.67 1.69 1ndfA1 ARG 504 HG3 0.07 -0.10 0.07 -0.04 1.67 1.66 1ndfA1 ARG 504 HD2 0.04 -0.00 -0.00 -0.04 3.22 3.21 1ndfA1 ARG 504 HD3 0.04 0.03 0.02 -0.04 3.22 3.27 1ndfA1 ALA 505 H 0.06 0.52 -0.25 -0.55 8.40 8.18 1ndfA1 ALA 505 HA 0.03 0.03 0.46 -0.75 4.34 4.10 1ndfA1 ALA 505 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1ndfA1 TYR 506 H 0.09 0.61 -0.06 -0.55 8.29 8.37 1ndfA1 TYR 506 HA -0.14 0.00 0.41 -0.75 4.56 4.08 1ndfA1 TYR 506 HB2 -0.12 0.13 0.18 -0.04 3.06 3.21 1ndfA1 TYR 506 HB3 -0.27 0.08 0.12 -0.04 2.98 2.87 1ndfA1 TYR 506 HD2 -0.10 -0.00 0.00 -0.04 7.15 7.01 1ndfA1 TYR 506 HE2 -0.04 0.06 0.14 -0.04 6.85 6.98 1ndfA1 THR 507 H -0.03 0.63 -0.21 -0.55 8.28 8.12 1ndfA1 THR 507 HA -0.03 -0.04 0.36 -0.75 4.39 3.92 1ndfA1 THR 507 HB 0.03 0.15 0.18 -0.04 4.32 4.63 1ndfA1 THR 507 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.10 1ndfA1 ASP 508 H 0.03 0.59 -0.12 -0.55 8.40 8.35 1ndfA1 ASP 508 HA 0.03 0.00 0.39 -0.75 4.63 4.30 1ndfA1 ASP 508 HB2 0.02 0.09 0.14 -0.04 2.71 2.93 1ndfA1 ASP 508 HB3 0.03 -0.03 0.03 -0.04 2.70 2.68 1ndfA1 ARG 509 H 0.00 0.52 -0.26 -0.55 8.46 8.17 1ndfA1 ARG 509 HA 0.02 0.08 0.44 -0.75 4.34 4.13 1ndfA1 ARG 509 HB2 -0.15 0.09 0.09 -0.04 1.90 1.89 1ndfA1 ARG 509 HB3 -0.09 -0.05 -0.13 -0.04 1.80 1.48 1ndfA1 ARG 509 HG2 -0.00 -0.03 -0.02 -0.04 1.67 1.58 1ndfA1 ARG 509 HG3 -0.06 0.19 0.01 -0.04 1.67 1.77 1ndfA1 ARG 509 HD2 -0.13 0.02 -0.03 -0.04 3.22 3.05 1ndfA1 ARG 509 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.07 1ndfA1 ALA 510 H 0.05 0.67 -0.09 -0.55 8.40 8.48 1ndfA1 ALA 510 HA 0.03 -0.19 0.34 -0.75 4.34 3.77 1ndfA1 ALA 510 HB3 0.02 0.02 -0.00 -0.04 1.41 1.41 1ndfA1 ILE 511 H 0.03 0.57 -0.14 -0.55 8.25 8.16 1ndfA1 ILE 511 HA 0.04 0.16 0.41 -0.75 4.18 4.03 1ndfA1 ILE 511 HB 0.03 0.09 0.07 -0.04 1.89 2.04 1ndfA1 ILE 511 HG12 0.01 -0.00 0.11 -0.04 1.49 1.56 1ndfA1 ILE 511 HG13 0.01 0.07 0.09 -0.04 1.21 1.34 1ndfA1 ILE 511 HG23 0.00 0.01 0.02 -0.04 0.93 0.93 1ndfA1 ILE 511 HD13 0.02 -0.02 0.02 -0.04 0.88 0.85 1ndfA1 ARG 512 H 0.09 0.27 -0.63 -0.55 8.46 7.63 1ndfA1 ARG 512 HA 0.21 0.18 0.80 -0.75 4.34 4.77 1ndfA1 ARG 512 HB2 0.09 0.05 0.13 -0.04 1.90 2.13 1ndfA1 ARG 512 HB3 0.14 -0.04 0.17 -0.04 1.80 2.03 1ndfA1 ARG 512 HG2 0.03 -0.00 -0.04 -0.04 1.67 1.62 1ndfA1 ARG 512 HG3 0.05 0.02 -0.10 -0.04 1.67 1.59 1ndfA1 ARG 512 HD2 0.05 0.02 -0.03 -0.04 3.22 3.22 1ndfA1 ARG 512 HD3 0.05 -0.04 -0.00 -0.04 3.22 3.19 1ndfA1 GLY 513 H 0.18 0.34 -0.40 -0.55 8.43 8.00 1ndfA1 GLY 513 HA2 0.01 -0.05 0.28 -0.51 4.01 3.75 1ndfA1 GLY 513 HA3 -0.11 0.10 0.40 -0.51 4.01 3.89 1ndfA1 GLU 514 H 0.07 0.60 -0.10 -0.55 8.60 8.62 1ndfA1 GLU 514 HA 0.10 0.20 0.86 -0.75 4.29 4.71 1ndfA1 GLU 514 HB2 0.05 0.02 0.01 -0.04 2.09 2.13 1ndfA1 GLU 514 HB3 0.13 -0.10 0.11 -0.04 1.99 2.09 1ndfA1 GLU 514 HG2 0.10 -0.04 -0.06 -0.04 2.34 2.30 1ndfA1 GLU 514 HG3 0.10 0.19 -0.29 -0.04 2.34 2.29 1ndfA1 ALA 515 H 0.05 0.07 -0.15 -0.55 8.40 7.82 1ndfA1 ALA 515 HA -0.01 0.12 0.51 -0.75 4.34 4.20 1ndfA1 ALA 515 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 1ndfA1 PHE 516 H -0.18 0.10 0.19 -0.55 8.34 7.90 1ndfA1 PHE 516 HA 0.24 0.31 1.05 -0.75 4.62 5.47 1ndfA1 PHE 516 HB2 0.17 -0.04 0.07 -0.04 3.15 3.30 1ndfA1 PHE 516 HB3 0.24 0.09 -0.04 -0.04 3.06 3.31 1ndfA1 PHE 516 HD2 0.15 -0.04 -0.22 -0.04 7.28 7.13 1ndfA1 PHE 516 HE2 0.30 0.06 -0.10 -0.04 7.38 7.59 1ndfA1 PHE 516 HZ 0.39 0.08 -0.03 -0.04 7.32 7.72 1ndfA1 ASP 517 H -0.37 0.11 0.16 -0.55 8.40 7.75 1ndfA1 ASP 517 HA 0.15 0.13 0.39 -0.75 4.63 4.55 1ndfA1 ASP 517 HB2 -0.18 -0.13 0.21 -0.04 2.71 2.57 1ndfA1 ASP 517 HB3 0.03 0.11 -0.03 -0.04 2.70 2.77 1ndfA1 ARG 518 H 0.01 0.09 -0.06 -0.55 8.46 7.95 1ndfA1 ARG 518 HA 0.11 0.13 0.49 -0.75 4.34 4.32 1ndfA1 ARG 518 HB2 0.02 0.03 0.03 -0.04 1.90 1.94 1ndfA1 ARG 518 HB3 -0.08 0.05 0.03 -0.04 1.80 1.76 1ndfA1 ARG 518 HG2 -0.24 -0.24 0.13 -0.04 1.67 1.28 1ndfA1 ARG 518 HG3 -0.39 0.24 0.18 -0.04 1.67 1.66 1ndfA1 ARG 518 HD2 -0.66 0.01 0.03 -0.04 3.22 2.56 1ndfA1 ARG 518 HD3 -0.29 -0.03 -0.04 -0.04 3.22 2.82 1ndfA1 HIS 519 H 0.35 0.04 -0.45 -0.55 8.41 7.80 1ndfA1 HIS 519 HA 0.40 0.09 0.37 -0.75 4.63 4.73 1ndfA1 HIS 519 HB2 0.23 0.09 0.08 -0.04 3.26 3.63 1ndfA1 HIS 519 HB3 0.25 0.10 0.13 -0.04 3.20 3.64 1ndfA1 HIS 519 HD2 -0.02 -0.08 0.03 -0.04 6.97 6.85 1ndfA1 HIS 519 HE1 0.02 -0.03 -0.47 -0.04 7.75 7.23 1ndfA1 LEU 520 H 0.28 0.63 -0.06 -0.55 8.37 8.67 1ndfA1 LEU 520 HA 0.06 -0.01 0.36 -0.75 4.35 4.01 1ndfA1 LEU 520 HB2 0.27 0.11 0.08 -0.04 1.64 2.06 1ndfA1 LEU 520 HB3 0.16 -0.03 -0.04 -0.04 1.64 1.69 1ndfA1 LEU 520 HG 0.29 0.16 -0.01 -0.04 1.64 2.03 1ndfA1 LEU 520 HD13 -0.33 -0.01 -0.08 -0.04 0.93 0.47 1ndfA1 LEU 520 HD23 -0.19 -0.03 -0.09 -0.04 0.89 0.53 1ndfA1 LEU 521 H 0.21 0.46 -0.25 -0.55 8.37 8.25 1ndfA1 LEU 521 HA -0.04 0.02 0.40 -0.75 4.35 3.97 1ndfA1 LEU 521 HB2 0.18 0.03 0.10 -0.04 1.64 1.92 1ndfA1 LEU 521 HB3 0.22 0.10 0.19 -0.04 1.64 2.12 1ndfA1 LEU 521 HG 0.08 -0.02 -0.29 -0.04 1.64 1.37 1ndfA1 LEU 521 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1ndfA1 LEU 521 HD23 0.37 0.00 -0.05 -0.04 0.89 1.16 1ndfA1 GLY 522 H 0.37 0.67 -0.16 -0.55 8.43 8.76 1ndfA1 GLY 522 HA2 0.24 -0.01 0.38 -0.51 4.01 4.11 1ndfA1 GLY 522 HA3 0.61 0.08 0.30 -0.51 4.01 4.48 1ndfA1 LEU 523 H 0.14 0.58 -0.13 -0.55 8.37 8.41 1ndfA1 LEU 523 HA 0.11 0.01 0.38 -0.75 4.35 4.10 1ndfA1 LEU 523 HB2 0.26 0.12 0.13 -0.04 1.64 2.11 1ndfA1 LEU 523 HB3 0.34 -0.10 0.01 -0.04 1.64 1.85 1ndfA1 LEU 523 HG 0.09 0.20 0.00 -0.04 1.64 1.88 1ndfA1 LEU 523 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.75 1ndfA1 LEU 523 HD23 0.11 -0.01 -0.11 -0.04 0.89 0.85 1ndfA1 LYS 524 H -0.31 0.56 -0.22 -0.55 8.42 7.89 1ndfA1 LYS 524 HA -0.45 -0.02 0.47 -0.75 4.32 3.56 1ndfA1 LYS 524 HB2 -1.86 -0.03 0.09 -0.04 1.87 0.04 1ndfA1 LYS 524 HB3 -0.56 0.18 0.18 -0.04 1.79 1.55 1ndfA1 LYS 524 HG2 -0.37 -0.00 -0.22 -0.04 1.46 0.82 1ndfA1 LYS 524 HG3 -0.59 -0.07 0.03 -0.04 1.46 0.79 1ndfA1 LYS 524 HD2 -0.45 -0.02 -0.02 -0.04 1.69 1.15 1ndfA1 LYS 524 HD3 -0.28 0.04 -0.03 -0.04 1.68 1.37 1ndfA1 LYS 524 HE2 -0.16 -0.00 -0.06 -0.04 2.99 2.73 1ndfA1 LYS 524 HE3 -0.13 -0.04 -0.04 -0.04 2.99 2.73 1ndfA1 LEU 525 H -0.41 0.63 -0.02 -0.55 8.37 8.02 1ndfA1 LEU 525 HA -0.42 0.02 0.47 -0.75 4.35 3.67 1ndfA1 LEU 525 HB2 -1.67 0.08 0.12 -0.04 1.64 0.14 1ndfA1 LEU 525 HB3 -1.67 -0.04 0.04 -0.04 1.64 -0.07 1ndfA1 LEU 525 HG -0.46 0.19 0.05 -0.04 1.64 1.37 1ndfA1 LEU 525 HD13 -0.67 -0.02 -0.06 -0.04 0.93 0.14 1ndfA1 LEU 525 HD23 -0.38 -0.01 -0.02 -0.04 0.89 0.44 1ndfA1 GLN 526 H -0.20 0.61 -0.20 -0.55 8.47 8.13 1ndfA1 GLN 526 HA 0.24 0.03 0.44 -0.75 4.36 4.32 1ndfA1 GLN 526 HB2 0.27 0.08 0.09 -0.04 2.15 2.55 1ndfA1 GLN 526 HB3 0.09 0.08 0.16 -0.04 2.02 2.31 1ndfA1 GLN 526 HG2 0.10 0.14 0.09 -0.04 2.40 2.69 1ndfA1 GLN 526 HG3 0.10 -0.05 -0.07 -0.04 2.39 2.33 1ndfA1 GLN 526 HE21 0.12 0.04 -0.01 -0.04 6.97 7.08 1ndfA1 GLN 526 HE22 0.09 -0.02 0.01 -0.04 7.69 7.73 1ndfA1 ALA 527 H -0.03 0.46 -0.22 -0.55 8.40 8.06 1ndfA1 ALA 527 HA 0.05 -0.03 0.36 -0.75 4.34 3.96 1ndfA1 ALA 527 HB3 0.05 0.06 0.11 -0.04 1.41 1.59 1ndfA1 ILE 528 H -0.09 0.45 -0.15 -0.55 8.25 7.92 1ndfA1 ILE 528 HA -0.02 0.02 0.38 -0.75 4.18 3.80 1ndfA1 ILE 528 HB -0.12 0.14 0.16 -0.04 1.89 2.03 1ndfA1 ILE 528 HG12 -0.07 -0.06 0.04 -0.04 1.49 1.35 1ndfA1 ILE 528 HG13 -0.13 0.26 0.12 -0.04 1.21 1.42 1ndfA1 ILE 528 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.75 1ndfA1 ILE 528 HD13 -0.14 -0.03 -0.03 -0.04 0.88 0.64 1ndfA1 GLU 529 H 0.02 0.49 -0.24 -0.55 8.60 8.32 1ndfA1 GLU 529 HA 0.07 0.03 0.47 -0.75 4.29 4.10 1ndfA1 GLU 529 HB2 0.22 -0.01 0.11 -0.04 2.09 2.37 1ndfA1 GLU 529 HB3 0.19 0.07 0.17 -0.04 1.99 2.38 1ndfA1 GLU 529 HG2 0.12 0.01 -0.19 -0.04 2.34 2.24 1ndfA1 GLU 529 HG3 0.13 -0.04 0.06 -0.04 2.34 2.45 1ndfA1 ASP 530 H 0.06 0.63 -0.10 -0.55 8.40 8.44 1ndfA1 ASP 530 HA 0.05 0.03 0.46 -0.75 4.63 4.42 1ndfA1 ASP 530 HB2 0.04 0.04 0.11 -0.04 2.71 2.86 1ndfA1 ASP 530 HB3 0.03 -0.09 0.06 -0.04 2.70 2.66 1ndfA1 LEU 531 H 0.03 0.30 -0.73 -0.55 8.37 7.43 1ndfA1 LEU 531 HA 0.02 0.06 0.26 -0.75 4.35 3.93 1ndfA1 LEU 531 HB2 0.02 0.19 0.04 -0.04 1.64 1.84 1ndfA1 LEU 531 HB3 0.02 -0.12 0.20 -0.04 1.64 1.69 1ndfA1 LEU 531 HG 0.03 0.18 -0.22 -0.04 1.64 1.59 1ndfA1 LEU 531 HD13 0.02 -0.04 -0.01 -0.04 0.93 0.86 1ndfA1 LEU 531 HD23 0.02 0.02 0.04 -0.04 0.89 0.92 1ndfA1 VAL 532 H 0.02 0.45 -0.10 -0.55 8.24 8.06 1ndfA1 VAL 532 HA 0.02 0.14 0.87 -0.75 4.13 4.40 1ndfA1 VAL 532 HB 0.03 -0.08 0.02 -0.04 2.12 2.04 1ndfA1 VAL 532 HG13 0.02 0.02 -0.20 -0.04 0.97 0.77 1ndfA1 VAL 532 HG23 0.04 0.05 -0.09 -0.04 0.95 0.92 1ndfA1 SER 533 H 0.02 0.07 0.07 -0.55 8.46 8.08 1ndfA1 SER 533 HA 0.02 0.02 0.31 -0.75 4.49 4.08 1ndfA1 SER 533 HB2 0.02 0.01 0.09 -0.04 3.95 4.03 1ndfA1 SER 533 HB3 0.02 -0.05 0.03 -0.04 3.93 3.89 1ndfA1 MET 534 H 0.02 0.07 0.10 -0.55 8.47 8.12 1ndfA1 MET 534 HA 0.06 0.13 0.37 -0.75 4.52 4.32 1ndfA1 MET 534 HB2 0.02 0.04 0.10 -0.04 2.15 2.27 1ndfA1 MET 534 HB3 0.03 -0.07 0.10 -0.04 2.03 2.05 1ndfA1 MET 534 HG2 0.05 -0.02 -0.11 -0.04 2.63 2.51 1ndfA1 MET 534 HG3 0.10 0.09 -0.33 -0.04 2.56 2.38 1ndfA1 MET 534 HE3 0.06 0.01 0.05 -0.04 2.10 2.18 1ndfA1 PRO 535 HA 0.04 0.02 0.43 -0.51 4.44 4.42 1ndfA1 PRO 535 HB2 -0.16 -0.07 0.06 -0.04 2.28 2.07 1ndfA1 PRO 535 HB3 0.00 -0.05 0.09 -0.04 2.02 2.02 1ndfA1 PRO 535 HG2 0.35 0.05 0.04 -0.04 2.03 2.43 1ndfA1 PRO 535 HG3 0.20 0.07 0.07 -0.04 2.03 2.33 1ndfA1 PRO 535 HD2 0.25 0.06 0.19 -0.04 3.68 4.14 1ndfA1 PRO 535 HD3 0.12 0.37 0.17 -0.04 3.65 4.26 1ndfA1 ASP 536 H -0.05 0.16 0.18 -0.55 8.40 8.15 1ndfA1 ASP 536 HA -0.04 0.15 0.38 -0.75 4.63 4.37 1ndfA1 ASP 536 HB2 -0.09 -0.03 0.10 -0.04 2.71 2.65 1ndfA1 ASP 536 HB3 -0.04 0.00 0.03 -0.04 2.70 2.65 1ndfA1 ILE 537 H -0.43 0.10 -0.26 -0.55 8.25 7.10 1ndfA1 ILE 537 HA -0.33 0.02 0.33 -0.75 4.18 3.44 1ndfA1 ILE 537 HB -0.80 -0.01 0.00 -0.04 1.89 1.05 1ndfA1 ILE 537 HG12 -0.80 0.05 -0.13 -0.04 1.49 0.57 1ndfA1 ILE 537 HG13 -0.37 -0.04 0.02 -0.04 1.21 0.78 1ndfA1 ILE 537 HG23 -2.03 0.01 -0.15 -0.04 0.93 -1.27 1ndfA1 ILE 537 HD13 -0.77 0.01 -0.07 -0.04 0.88 0.02 1ndfA1 PHE 538 H -0.40 0.42 -0.47 -0.55 8.34 7.33 1ndfA1 PHE 538 HA -0.44 0.13 0.64 -0.75 4.62 4.19 1ndfA1 PHE 538 HB2 -0.16 0.14 -0.03 -0.04 3.15 3.06 1ndfA1 PHE 538 HB3 -0.15 0.03 0.02 -0.04 3.06 2.93 1ndfA1 PHE 538 HD2 -0.80 0.06 -0.05 -0.04 7.28 6.45 1ndfA1 PHE 538 HE2 -0.36 -0.00 -0.13 -0.04 7.38 6.85 1ndfA1 PHE 538 HZ -0.24 -0.02 -0.05 -0.04 7.32 6.98 1ndfA1 MET 539 H -0.01 0.26 -0.19 -0.55 8.47 7.99 1ndfA1 MET 539 HA 0.09 0.15 0.61 -0.75 4.52 4.61 1ndfA1 MET 539 HB2 0.02 -0.01 0.05 -0.04 2.15 2.17 1ndfA1 MET 539 HB3 0.03 -0.04 0.07 -0.04 2.03 2.06 1ndfA1 MET 539 HG2 0.05 0.10 -0.17 -0.04 2.63 2.56 1ndfA1 MET 539 HG3 0.03 -0.01 -0.08 -0.04 2.56 2.45 1ndfA1 MET 539 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 1ndfA1 ASP 540 H 0.02 0.16 -0.40 -0.55 8.40 7.64 1ndfA1 ASP 540 HA 0.07 0.01 0.40 -0.75 4.63 4.36 1ndfA1 ASP 540 HB2 -0.02 0.12 0.09 -0.04 2.71 2.86 1ndfA1 ASP 540 HB3 0.07 0.10 0.06 -0.04 2.70 2.89 1ndfA1 THR 541 H 0.06 0.13 0.17 -0.55 8.28 8.09 1ndfA1 THR 541 HA 0.04 0.18 0.40 -0.75 4.39 4.26 1ndfA1 THR 541 HB 0.03 -0.09 0.13 -0.04 4.32 4.35 1ndfA1 THR 541 HG23 0.01 0.02 -0.06 -0.04 1.22 1.14 1ndfA1 SER 542 H 0.08 0.05 -0.15 -0.55 8.46 7.89 1ndfA1 SER 542 HA 0.07 0.09 0.33 -0.75 4.49 4.23 1ndfA1 SER 542 HB2 0.06 -0.02 0.01 -0.04 3.95 3.96 1ndfA1 SER 542 HB3 0.02 0.09 -0.08 -0.04 3.93 3.91 1ndfA1 TYR 543 H 0.24 0.12 -0.37 -0.55 8.29 7.73 1ndfA1 TYR 543 HA 0.23 0.02 0.34 -0.75 4.56 4.39 1ndfA1 TYR 543 HB2 0.09 0.07 0.11 -0.04 3.06 3.29 1ndfA1 TYR 543 HB3 0.08 0.18 -0.02 -0.04 2.98 3.18 1ndfA1 TYR 543 HD2 0.10 0.09 -0.03 -0.04 7.15 7.26 1ndfA1 TYR 543 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.79 1ndfA1 ALA 544 H 0.11 0.34 -0.30 -0.55 8.40 8.01 1ndfA1 ALA 544 HA -0.08 0.05 0.32 -0.75 4.34 3.88 1ndfA1 ALA 544 HB3 0.01 0.03 0.06 -0.04 1.41 1.48 1ndfA1 ILE 545 H 0.01 0.49 -0.12 -0.55 8.25 8.08 1ndfA1 ILE 545 HA -0.05 0.03 0.44 -0.75 4.18 3.85 1ndfA1 ILE 545 HB 0.03 0.04 0.14 -0.04 1.89 2.06 1ndfA1 ILE 545 HG12 -0.03 -0.01 0.05 -0.04 1.49 1.46 1ndfA1 ILE 545 HG13 0.00 0.16 0.08 -0.04 1.21 1.41 1ndfA1 ILE 545 HG23 0.02 0.03 -0.04 -0.04 0.93 0.89 1ndfA1 ILE 545 HD13 0.02 -0.03 -0.00 -0.04 0.88 0.83 1ndfA1 ALA 546 H 0.02 0.57 -0.18 -0.55 8.40 8.26 1ndfA1 ALA 546 HA 0.01 -0.02 0.31 -0.75 4.34 3.89 1ndfA1 ALA 546 HB3 0.20 -0.01 0.04 -0.04 1.41 1.60 1ndfA1 MET 547 H -0.28 0.45 -0.36 -0.55 8.47 7.73 1ndfA1 MET 547 HA -0.71 0.08 0.67 -0.75 4.52 3.81 1ndfA1 MET 547 HB2 -0.34 0.08 0.03 -0.04 2.15 1.88 1ndfA1 MET 547 HB3 -0.24 -0.05 0.11 -0.04 2.03 1.80 1ndfA1 MET 547 HG2 -0.98 0.18 -0.03 -0.04 2.63 1.76 1ndfA1 MET 547 HG3 -0.81 -0.05 -0.05 -0.04 2.56 1.61 1ndfA1 MET 547 HE3 0.15 -0.01 -0.02 -0.04 2.10 2.18 1ndfA1 HIS 548 H -0.23 0.45 -0.38 -0.55 8.41 7.70 1ndfA1 HIS 548 HA -0.18 0.08 0.66 -0.75 4.63 4.44 1ndfA1 HIS 548 HB2 -0.13 0.11 0.08 -0.04 3.26 3.29 1ndfA1 HIS 548 HB3 -0.12 0.04 0.26 -0.04 3.20 3.34 1ndfA1 HIS 548 HD2 -0.03 -0.04 -0.12 -0.04 6.97 6.73 1ndfA1 HIS 548 HE1 -0.01 -0.05 -0.02 -0.04 7.75 7.62 1ndfA1 PHE 549 H -0.18 0.26 -0.10 -0.55 8.34 7.76 1ndfA1 PHE 549 HA 0.03 0.21 0.50 -0.75 4.62 4.60 1ndfA1 PHE 549 HB2 -0.05 -0.01 0.06 -0.04 3.15 3.11 1ndfA1 PHE 549 HB3 0.05 0.08 -0.11 -0.04 3.06 3.04 1ndfA1 PHE 549 HD2 0.02 -0.00 -0.32 -0.04 7.28 6.93 1ndfA1 PHE 549 HE2 0.11 -0.02 -0.11 -0.04 7.38 7.32 1ndfA1 PHE 549 HZ 0.13 -0.10 -0.06 -0.04 7.32 7.24 1ndfA1 ASN 550 H 0.10 0.36 0.26 -0.55 8.53 8.70 1ndfA1 ASN 550 HA 0.09 -0.02 0.32 -0.75 4.76 4.40 1ndfA1 ASN 550 HB2 -0.05 -0.01 0.10 -0.04 2.88 2.88 1ndfA1 ASN 550 HB3 0.12 0.04 0.13 -0.04 2.79 3.03 1ndfA1 ASN 550 HD21 0.20 -0.07 -0.03 -0.04 7.03 7.09 1ndfA1 ASN 550 HD22 0.13 0.28 -0.04 -0.04 7.74 8.07 1ndfA1 LEU 551 H 0.12 0.31 -0.26 -0.55 8.37 7.99 1ndfA1 LEU 551 HA 0.17 0.18 0.96 -0.75 4.35 4.91 1ndfA1 LEU 551 HB2 0.00 -0.04 0.14 -0.04 1.64 1.70 1ndfA1 LEU 551 HB3 0.07 -0.01 -0.03 -0.04 1.64 1.63 1ndfA1 LEU 551 HG -0.28 -0.00 -0.24 -0.04 1.64 1.07 1ndfA1 LEU 551 HD13 -0.13 -0.01 -0.10 -0.04 0.93 0.65 1ndfA1 LEU 551 HD23 0.12 0.02 0.02 -0.04 0.89 1.00 1ndfA1 SER 552 H 0.19 0.67 0.30 -0.55 8.46 9.08 1ndfA1 SER 552 HA 0.07 0.05 1.00 -0.75 4.49 4.86 1ndfA1 SER 552 HB2 0.04 -0.00 0.08 -0.04 3.95 4.03 1ndfA1 SER 552 HB3 0.21 0.03 0.26 -0.04 3.93 4.39 1ndfA1 THR 553 H 0.24 0.60 0.33 -0.55 8.28 8.90 1ndfA1 THR 553 HA 0.40 0.40 1.23 -0.75 4.39 5.66 1ndfA1 THR 553 HB 0.32 -0.01 0.14 -0.04 4.32 4.73 1ndfA1 THR 553 HG23 0.18 -0.01 -0.27 -0.04 1.22 1.08 1ndfA1 SER 554 H 0.19 0.51 0.42 -0.55 8.46 9.03 1ndfA1 SER 554 HA 0.05 -0.03 0.63 -0.75 4.49 4.39 1ndfA1 SER 554 HB2 0.07 0.02 0.09 -0.04 3.95 4.09 1ndfA1 SER 554 HB3 0.15 0.11 -0.08 -0.04 3.93 4.06 1ndfA1 GLN 555 H -0.11 0.23 0.24 -0.55 8.47 8.28 1ndfA1 GLN 555 HA -0.89 0.21 1.01 -0.75 4.36 3.93 1ndfA1 GLN 555 HB2 -0.24 -0.04 0.08 -0.04 2.15 1.91 1ndfA1 GLN 555 HB3 -0.08 -0.01 0.22 -0.04 2.02 2.12 1ndfA1 GLN 555 HG2 -0.08 0.06 -0.15 -0.04 2.40 2.18 1ndfA1 GLN 555 HG3 -0.06 0.03 0.03 -0.04 2.39 2.36 1ndfA1 GLN 555 HE21 0.07 -0.06 0.03 -0.04 6.97 6.98 1ndfA1 GLN 555 HE22 0.03 0.04 0.05 -0.04 7.69 7.76 1ndfA1 VAL 556 H -0.20 0.65 0.21 -0.55 8.24 8.35 1ndfA1 VAL 556 HA -0.04 0.17 0.92 -0.75 4.13 4.43 1ndfA1 VAL 556 HB -0.03 -0.02 0.08 -0.04 2.12 2.11 1ndfA1 VAL 556 HG13 -0.02 -0.00 -0.16 -0.04 0.97 0.75 1ndfA1 VAL 556 HG23 0.01 -0.01 -0.25 -0.04 0.95 0.66 1ndfA1 PRO 557 HA -0.01 0.04 0.52 -0.51 4.44 4.49 1ndfA1 PRO 557 HB2 0.01 0.01 -0.03 -0.04 2.28 2.23 1ndfA1 PRO 557 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 1ndfA1 PRO 557 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 1ndfA1 PRO 557 HG3 0.00 -0.01 0.02 -0.04 2.03 2.01 1ndfA1 PRO 557 HD2 -0.01 0.08 0.14 -0.04 3.68 3.85 1ndfA1 PRO 557 HD3 -0.03 0.28 -0.25 -0.04 3.65 3.60 1ndfA1 ALA 558 H -0.00 0.32 0.18 -0.55 8.40 8.35 1ndfA1 ALA 558 HA 0.02 0.07 0.60 -0.75 4.34 4.28 1ndfA1 ALA 558 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 1ndfA1 LYS 559 H 0.03 0.16 0.12 -0.55 8.42 8.18 1ndfA1 LYS 559 HA 0.03 0.07 0.46 -0.75 4.32 4.12 1ndfA1 LYS 559 HB2 0.04 -0.01 0.06 -0.04 1.87 1.92 1ndfA1 LYS 559 HB3 0.03 0.02 0.04 -0.04 1.79 1.84 1ndfA1 LYS 559 HG2 0.03 0.01 0.01 -0.04 1.46 1.47 1ndfA1 LYS 559 HG3 0.04 -0.02 0.04 -0.04 1.46 1.48 1ndfA1 LYS 559 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1ndfA1 LYS 559 HD3 0.04 0.02 -0.01 -0.04 1.68 1.68 1ndfA1 LYS 559 HE2 0.06 0.00 -0.01 -0.04 2.99 3.00 1ndfA1 LYS 559 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.96 1ndfA1 THR 560 H 0.04 -0.03 -0.18 -0.55 8.28 7.56 1ndfA1 THR 560 HA 0.05 0.10 0.46 -0.75 4.39 4.24 1ndfA1 THR 560 HB 0.04 -0.04 -0.05 -0.04 4.32 4.23 1ndfA1 THR 560 HG23 0.06 0.02 -0.19 -0.04 1.22 1.07 1ndfA1 ASP 561 H 0.06 0.14 0.09 -0.55 8.40 8.14 1ndfA1 ASP 561 HA 0.08 0.13 0.44 -0.75 4.63 4.52 1ndfA1 ASP 561 HB2 0.11 0.00 0.13 -0.04 2.71 2.91 1ndfA1 ASP 561 HB3 0.08 -0.02 0.21 -0.04 2.70 2.92 1ndfA1 CYS 562 H 0.04 0.61 0.10 -0.55 8.50 8.71 1ndfA1 CYS 562 HA 0.07 0.25 0.88 -0.75 4.58 5.03 1ndfA1 CYS 562 HB2 0.04 0.08 0.07 -0.04 2.97 3.12 1ndfA1 CYS 562 HB3 0.05 -0.11 -0.15 -0.04 2.97 2.71 1ndfA1 VAL 563 H 0.07 0.43 0.25 -0.55 8.24 8.44 1ndfA1 VAL 563 HA 0.04 0.10 0.58 -0.75 4.13 4.10 1ndfA1 VAL 563 HB 0.10 0.02 -0.27 -0.04 2.12 1.93 1ndfA1 VAL 563 HG13 0.22 -0.01 -0.15 -0.04 0.97 0.99 1ndfA1 VAL 563 HG23 0.13 0.06 -0.25 -0.04 0.95 0.85 1ndfA1 MET 564 H 0.02 0.13 0.06 -0.55 8.47 8.13 1ndfA1 MET 564 HA -0.44 0.38 1.09 -0.75 4.52 4.79 1ndfA1 MET 564 HB2 -0.00 -0.09 -0.03 -0.04 2.15 1.99 1ndfA1 MET 564 HB3 -0.08 0.08 0.04 -0.04 2.03 2.03 1ndfA1 MET 564 HG2 -0.09 0.06 -0.15 -0.04 2.63 2.41 1ndfA1 MET 564 HG3 -0.03 -0.08 -0.21 -0.04 2.56 2.21 1ndfA1 MET 564 HE3 -0.05 0.00 -0.16 -0.04 2.10 1.85 1ndfA1 PHE 565 H -0.69 0.55 0.30 -0.55 8.34 7.95 1ndfA1 PHE 565 HA -0.30 0.08 0.55 -0.75 4.62 4.20 1ndfA1 PHE 565 HB2 -0.11 0.03 -0.10 -0.04 3.15 2.92 1ndfA1 PHE 565 HB3 -0.10 0.02 -0.10 -0.04 3.06 2.84 1ndfA1 PHE 565 HD2 -0.03 0.04 -0.42 -0.04 7.28 6.82 1ndfA1 PHE 565 HE2 -0.04 0.03 -0.15 -0.04 7.38 7.19 1ndfA1 PHE 565 HZ -0.03 0.04 -0.26 -0.04 7.32 7.02 1ndfA1 PHE 566 H -0.39 0.30 0.09 -0.55 8.34 7.79 1ndfA1 PHE 566 HA 0.06 0.11 0.50 -0.75 4.62 4.54 1ndfA1 PHE 566 HB2 0.04 0.19 -0.09 -0.04 3.15 3.25 1ndfA1 PHE 566 HB3 -0.01 0.04 -0.16 -0.04 3.06 2.88 1ndfA1 PHE 566 HD2 0.02 0.19 -0.40 -0.04 7.28 7.05 1ndfA1 PHE 566 HE2 0.04 0.01 -0.15 -0.04 7.38 7.24 1ndfA1 PHE 566 HZ 0.07 -0.02 -0.21 -0.04 7.32 7.11 1ndfA1 GLY 567 H 0.22 0.56 0.13 -0.55 8.43 8.79 1ndfA1 GLY 567 HA2 -0.01 -0.05 0.45 -0.51 4.01 3.89 1ndfA1 GLY 567 HA3 0.15 0.09 0.22 -0.51 4.01 3.95 1ndfA1 PRO 568 HA 0.16 0.07 0.11 -0.51 4.44 4.27 1ndfA1 PRO 568 HB2 0.15 0.12 -0.15 -0.04 2.28 2.36 1ndfA1 PRO 568 HB3 0.03 -0.09 -0.56 -0.04 2.02 1.36 1ndfA1 PRO 568 HG2 -0.53 0.00 -0.03 -0.04 2.03 1.43 1ndfA1 PRO 568 HG3 -0.13 -0.05 -0.10 -0.04 2.03 1.70 1ndfA1 PRO 568 HD2 -1.20 0.10 0.01 -0.04 3.68 2.55 1ndfA1 PRO 568 HD3 -0.32 0.04 0.06 -0.04 3.65 3.38 1ndfA1 VAL 569 H 0.11 0.13 0.06 -0.55 8.24 8.00 1ndfA1 VAL 569 HA 0.10 0.28 0.71 -0.75 4.13 4.47 1ndfA1 VAL 569 HB -0.08 -0.00 0.12 -0.04 2.12 2.12 1ndfA1 VAL 569 HG13 -0.10 0.02 -0.03 -0.04 0.97 0.82 1ndfA1 VAL 569 HG23 0.04 -0.02 -0.04 -0.04 0.95 0.88 1ndfA1 VAL 570 H 0.10 0.11 -0.16 -0.55 8.24 7.74 1ndfA1 VAL 570 HA -0.05 0.25 0.73 -0.75 4.13 4.31 1ndfA1 VAL 570 HB -0.28 -0.05 -0.05 -0.04 2.12 1.70 1ndfA1 VAL 570 HG13 -0.58 -0.00 -0.26 -0.04 0.97 0.09 1ndfA1 VAL 570 HG23 -0.07 -0.01 -0.39 -0.04 0.95 0.44 1ndfA1 PRO 571 HA 0.02 0.10 0.40 -0.51 4.44 4.44 1ndfA1 PRO 571 HB2 0.04 -0.01 0.04 -0.04 2.28 2.31 1ndfA1 PRO 571 HB3 -0.03 0.03 0.04 -0.04 2.02 2.02 1ndfA1 PRO 571 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 1ndfA1 PRO 571 HG3 -0.08 0.07 0.04 -0.04 2.03 2.02 1ndfA1 PRO 571 HD2 0.08 0.07 0.14 -0.04 3.68 3.93 1ndfA1 PRO 571 HD3 -0.02 0.21 0.16 -0.04 3.65 3.97 1ndfA1 ASP 572 H 0.11 0.10 -0.25 -0.55 8.40 7.82 1ndfA1 ASP 572 HA 0.03 0.17 0.74 -0.75 4.63 4.81 1ndfA1 ASP 572 HB2 0.04 0.02 0.15 -0.04 2.71 2.89 1ndfA1 ASP 572 HB3 0.06 -0.04 0.02 -0.04 2.70 2.70 1ndfA1 GLY 573 H 0.06 0.39 -0.44 -0.55 8.43 7.90 1ndfA1 GLY 573 HA2 0.04 0.26 1.10 -0.51 4.01 4.90 1ndfA1 GLY 573 HA3 0.06 -0.03 0.33 -0.51 4.01 3.86 1ndfA1 TYR 574 H 0.26 0.72 0.44 -0.55 8.29 9.16 1ndfA1 TYR 574 HA -0.01 0.37 1.22 -0.75 4.56 5.39 1ndfA1 TYR 574 HB2 0.09 -0.06 0.15 -0.04 3.06 3.19 1ndfA1 TYR 574 HB3 0.04 -0.01 0.10 -0.04 2.98 3.06 1ndfA1 TYR 574 HD2 0.10 0.10 -0.03 -0.04 7.15 7.28 1ndfA1 TYR 574 HE2 0.14 -0.03 -0.25 -0.04 6.85 6.66 1ndfA1 GLY 575 H 0.08 0.41 0.32 -0.55 8.43 8.69 1ndfA1 GLY 575 HA2 0.26 0.27 0.98 -0.51 4.01 5.01 1ndfA1 GLY 575 HA3 0.06 0.19 0.16 -0.51 4.01 3.91 1ndfA1 ILE 576 H 0.14 0.71 0.36 -0.55 8.25 8.91 1ndfA1 ILE 576 HA -0.02 0.38 1.27 -0.75 4.18 5.06 1ndfA1 ILE 576 HB 0.17 -0.06 0.09 -0.04 1.89 2.05 1ndfA1 ILE 576 HG12 0.06 0.06 -0.00 -0.04 1.49 1.56 1ndfA1 ILE 576 HG13 0.12 -0.07 -0.38 -0.04 1.21 0.83 1ndfA1 ILE 576 HG23 0.24 0.01 -0.06 -0.04 0.93 1.08 1ndfA1 ILE 576 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 1ndfA1 CYS 577 H 0.05 0.44 0.45 -0.55 8.50 8.88 1ndfA1 CYS 577 HA 0.05 0.27 1.08 -0.75 4.58 5.23 1ndfA1 CYS 577 HB2 -0.27 -0.05 -0.21 -0.04 2.97 2.40 1ndfA1 CYS 577 HB3 -0.04 0.29 0.05 -0.04 2.97 3.22 1ndfA1 TYR 578 H -0.37 0.38 0.44 -0.55 8.29 8.19 1ndfA1 TYR 578 HA -0.10 0.31 0.92 -0.75 4.56 4.94 1ndfA1 TYR 578 HB2 -0.64 -0.03 -0.01 -0.04 3.06 2.34 1ndfA1 TYR 578 HB3 -0.27 0.02 -0.02 -0.04 2.98 2.68 1ndfA1 TYR 578 HD2 0.05 -0.00 -0.28 -0.04 7.15 6.88 1ndfA1 TYR 578 HE2 0.09 -0.02 -0.09 -0.04 6.85 6.78 1ndfA1 ASN 579 H -0.07 0.56 0.30 -0.55 8.53 8.77 1ndfA1 ASN 579 HA -0.04 0.12 0.76 -0.75 4.76 4.85 1ndfA1 ASN 579 HB2 -0.02 0.06 0.06 -0.04 2.88 2.94 1ndfA1 ASN 579 HB3 -0.02 0.04 0.34 -0.04 2.79 3.11 1ndfA1 ASN 579 HD21 0.00 0.21 0.10 -0.04 7.03 7.30 1ndfA1 ASN 579 HD22 0.01 0.24 0.18 -0.04 7.74 8.13 1ndfA1 PRO 580 HA -0.09 0.04 0.74 -0.51 4.44 4.61 1ndfA1 PRO 580 HB2 0.04 -0.01 0.09 -0.04 2.28 2.36 1ndfA1 PRO 580 HB3 0.03 0.03 0.00 -0.04 2.02 2.05 1ndfA1 PRO 580 HG2 0.18 -0.01 -0.03 -0.04 2.03 2.13 1ndfA1 PRO 580 HG3 0.19 0.04 -0.08 -0.04 2.03 2.13 1ndfA1 PRO 580 HD2 0.04 0.08 0.14 -0.04 3.68 3.90 1ndfA1 PRO 580 HD3 0.10 0.21 -0.16 -0.04 3.65 3.76 1ndfA1 MET 581 H -0.21 0.61 0.53 -0.55 8.47 8.85 1ndfA1 MET 581 HA -0.08 0.21 0.77 -0.75 4.52 4.66 1ndfA1 MET 581 HB2 -0.71 -0.04 0.11 -0.04 2.15 1.47 1ndfA1 MET 581 HB3 -0.16 -0.11 0.19 -0.04 2.03 1.91 1ndfA1 MET 581 HG2 -0.36 0.10 -0.01 -0.04 2.63 2.32 1ndfA1 MET 581 HG3 -0.37 -0.04 -0.03 -0.04 2.56 2.09 1ndfA1 MET 581 HE3 0.04 -0.04 -0.13 -0.04 2.10 1.93 1ndfA1 GLU 582 H -0.00 0.21 0.18 -0.55 8.60 8.45 1ndfA1 GLU 582 HA 0.03 0.03 0.47 -0.75 4.29 4.07 1ndfA1 GLU 582 HB2 0.03 0.07 0.16 -0.04 2.09 2.31 1ndfA1 GLU 582 HB3 0.05 0.00 0.17 -0.04 1.99 2.17 1ndfA1 GLU 582 HG2 0.04 0.06 0.01 -0.04 2.34 2.41 1ndfA1 GLU 582 HG3 0.06 0.01 -0.14 -0.04 2.34 2.22 1ndfA1 ALA 583 H 0.11 0.11 -0.03 -0.55 8.40 8.04 1ndfA1 ALA 583 HA 0.15 0.08 0.95 -0.75 4.34 4.76 1ndfA1 ALA 583 HB3 0.13 0.04 0.02 -0.04 1.41 1.56 1ndfA1 HIS 584 H -0.01 0.10 -0.18 -0.55 8.41 7.77 1ndfA1 HIS 584 HA 0.08 0.38 0.28 -0.75 4.63 4.61 1ndfA1 HIS 584 HB2 0.05 0.12 -0.02 -0.04 3.26 3.37 1ndfA1 HIS 584 HB3 0.04 0.09 -0.23 -0.04 3.20 3.06 1ndfA1 HIS 584 HD2 0.05 0.01 -0.32 -0.04 6.97 6.66 1ndfA1 HIS 584 HE1 0.03 0.01 -0.04 -0.04 7.75 7.71 1ndfA1 ILE 585 H 0.25 0.57 0.28 -0.55 8.25 8.80 1ndfA1 ILE 585 HA -0.17 0.12 1.07 -0.75 4.18 4.45 1ndfA1 ILE 585 HB 0.01 -0.04 0.10 -0.04 1.89 1.92 1ndfA1 ILE 585 HG12 -0.04 -0.05 -0.08 -0.04 1.49 1.28 1ndfA1 ILE 585 HG13 0.11 0.11 -0.25 -0.04 1.21 1.14 1ndfA1 ILE 585 HG23 -0.77 0.01 -0.26 -0.04 0.93 -0.13 1ndfA1 ILE 585 HD13 -0.06 0.00 -0.11 -0.04 0.88 0.68 1ndfA1 ASN 586 H -0.12 0.53 0.26 -0.55 8.53 8.65 1ndfA1 ASN 586 HA 0.12 0.09 0.83 -0.75 4.76 5.03 1ndfA1 ASN 586 HB2 0.01 0.01 0.28 -0.04 2.88 3.14 1ndfA1 ASN 586 HB3 0.08 0.01 -0.03 -0.04 2.79 2.81 1ndfA1 ASN 586 HD21 0.17 -0.10 -0.15 -0.04 7.03 6.91 1ndfA1 ASN 586 HD22 0.05 0.42 0.02 -0.04 7.74 8.19 1ndfA1 PHE 587 H 0.24 0.71 0.45 -0.55 8.34 9.18 1ndfA1 PHE 587 HA 0.15 0.29 1.19 -0.75 4.62 5.49 1ndfA1 PHE 587 HB2 0.08 0.01 0.18 -0.04 3.15 3.37 1ndfA1 PHE 587 HB3 0.05 0.03 -0.01 -0.04 3.06 3.09 1ndfA1 PHE 587 HD2 0.08 0.06 -0.06 -0.04 7.28 7.32 1ndfA1 PHE 587 HE2 -0.50 -0.01 -0.10 -0.04 7.38 6.72 1ndfA1 PHE 587 HZ -0.37 -0.01 -0.10 -0.04 7.32 6.80 1ndfA1 SER 588 H 0.26 0.60 0.48 -0.55 8.46 9.25 1ndfA1 SER 588 HA 0.08 0.08 0.97 -0.75 4.49 4.86 1ndfA1 SER 588 HB2 0.09 -0.07 0.03 -0.04 3.95 3.96 1ndfA1 SER 588 HB3 0.20 0.02 -0.10 -0.04 3.93 4.01 1ndfA1 VAL 589 H 0.01 0.49 0.30 -0.55 8.24 8.48 1ndfA1 VAL 589 HA 0.03 0.30 1.12 -0.75 4.13 4.83 1ndfA1 VAL 589 HB 0.01 -0.05 0.19 -0.04 2.12 2.23 1ndfA1 VAL 589 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.92 1ndfA1 VAL 589 HG23 -0.01 -0.02 -0.19 -0.04 0.95 0.69 1ndfA1 SER 590 H 0.01 0.55 0.43 -0.55 8.46 8.90 1ndfA1 SER 590 HA -0.05 0.30 1.30 -0.75 4.49 5.29 1ndfA1 SER 590 HB2 -0.13 -0.01 0.12 -0.04 3.95 3.89 1ndfA1 SER 590 HB3 -0.07 -0.08 -0.01 -0.04 3.93 3.73 1ndfA1 ALA 591 H -0.15 0.59 0.51 -0.55 8.40 8.80 1ndfA1 ALA 591 HA -0.35 0.32 0.78 -0.75 4.34 4.34 1ndfA1 ALA 591 HB3 -0.17 -0.03 -0.07 -0.04 1.41 1.10 1ndfA1 TYR 592 H -0.12 0.29 0.27 -0.55 8.29 8.18 1ndfA1 TYR 592 HA -0.01 0.36 1.21 -0.75 4.56 5.37 1ndfA1 TYR 592 HB2 -0.02 0.18 0.30 -0.04 3.06 3.48 1ndfA1 TYR 592 HB3 0.01 -0.14 0.15 -0.04 2.98 2.96 1ndfA1 TYR 592 HD2 0.03 0.14 0.05 -0.04 7.15 7.33 1ndfA1 TYR 592 HE2 0.11 0.03 -0.21 -0.04 6.85 6.73 1ndfA1 ASN 593 H 0.11 0.73 0.28 -0.55 8.53 9.10 1ndfA1 ASN 593 HA 0.03 0.12 0.44 -0.75 4.76 4.60 1ndfA1 ASN 593 HB2 0.04 0.03 0.15 -0.04 2.88 3.06 1ndfA1 ASN 593 HB3 0.02 -0.04 0.05 -0.04 2.79 2.79 1ndfA1 ASN 593 HD21 -0.00 0.00 -0.27 -0.04 7.03 6.72 1ndfA1 ASN 593 HD22 0.01 0.31 -0.05 -0.04 7.74 7.97 1ndfA1 SER 594 H 0.09 0.11 -0.15 -0.55 8.46 7.96 1ndfA1 SER 594 HA 0.02 0.05 0.36 -0.75 4.49 4.16 1ndfA1 SER 594 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.95 1ndfA1 SER 594 HB3 0.00 0.00 0.10 -0.04 3.93 3.99 1ndfA1 CYS 595 H 0.06 0.40 -0.58 -0.55 8.50 7.84 1ndfA1 CYS 595 HA 0.03 0.06 0.87 -0.75 4.58 4.78 1ndfA1 CYS 595 HB2 0.05 0.04 -0.06 -0.04 2.97 2.96 1ndfA1 CYS 595 HB3 0.04 0.16 0.25 -0.04 2.97 3.38 1ndfA1 ALA 596 H 0.02 0.14 0.12 -0.55 8.40 8.14 1ndfA1 ALA 596 HA 0.02 0.17 0.44 -0.75 4.34 4.22 1ndfA1 ALA 596 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 1ndfA1 GLU 597 H 0.04 0.00 -0.17 -0.55 8.60 7.93 1ndfA1 GLU 597 HA 0.07 0.08 0.36 -0.75 4.29 4.05 1ndfA1 GLU 597 HB2 0.08 -0.03 0.03 -0.04 2.09 2.13 1ndfA1 GLU 597 HB3 0.21 0.05 0.05 -0.04 1.99 2.27 1ndfA1 GLU 597 HG2 0.07 0.02 0.03 -0.04 2.34 2.42 1ndfA1 GLU 597 HG3 0.08 0.04 0.03 -0.04 2.34 2.44 1ndfA1 THR 598 H 0.03 0.34 -0.46 -0.55 8.28 7.64 1ndfA1 THR 598 HA 0.22 0.19 0.98 -0.75 4.39 5.02 1ndfA1 THR 598 HB -0.62 -0.08 -0.05 -0.04 4.32 3.53 1ndfA1 THR 598 HG23 -0.15 -0.02 -0.27 -0.04 1.22 0.74 1ndfA1 ASN 599 H 0.33 0.21 0.01 -0.55 8.53 8.53 1ndfA1 ASN 599 HA 0.05 0.14 0.58 -0.75 4.76 4.78 1ndfA1 ASN 599 HB2 0.04 0.28 -0.21 -0.04 2.88 2.95 1ndfA1 ASN 599 HB3 0.05 -0.06 0.04 -0.04 2.79 2.79 1ndfA1 ASN 599 HD21 0.02 -0.03 0.00 -0.04 7.03 6.98 1ndfA1 ASN 599 HD22 0.02 0.18 0.02 -0.04 7.74 7.93 1ndfA1 ALA 600 H 0.06 0.25 -0.02 -0.55 8.40 8.15 1ndfA1 ALA 600 HA 0.21 0.11 0.25 -0.75 4.34 4.15 1ndfA1 ALA 600 HB3 0.02 0.06 -0.13 -0.04 1.41 1.32 1ndfA1 ALA 601 H -0.02 0.13 -0.16 -0.55 8.40 7.81 1ndfA1 ALA 601 HA -0.17 0.08 0.36 -0.75 4.34 3.85 1ndfA1 ALA 601 HB3 -0.12 0.03 0.03 -0.04 1.41 1.30 1ndfA1 ARG 602 H -0.03 0.12 -0.31 -0.55 8.46 7.68 1ndfA1 ARG 602 HA 0.06 0.04 0.40 -0.75 4.34 4.09 1ndfA1 ARG 602 HB2 0.03 -0.03 0.05 -0.04 1.90 1.91 1ndfA1 ARG 602 HB3 -0.00 0.13 0.07 -0.04 1.80 1.95 1ndfA1 ARG 602 HG2 -0.07 -0.00 -0.13 -0.04 1.67 1.43 1ndfA1 ARG 602 HG3 0.21 -0.04 0.02 -0.04 1.67 1.82 1ndfA1 ARG 602 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1ndfA1 ARG 602 HD3 -0.15 0.06 -0.04 -0.04 3.22 3.04 1ndfA1 MET 603 H -0.00 0.55 -0.08 -0.55 8.47 8.39 1ndfA1 MET 603 HA -0.14 0.05 0.38 -0.75 4.52 4.06 1ndfA1 MET 603 HB2 -0.41 0.03 0.06 -0.04 2.15 1.78 1ndfA1 MET 603 HB3 -0.15 0.07 0.09 -0.04 2.03 1.99 1ndfA1 MET 603 HG2 -0.82 0.02 -0.05 -0.04 2.63 1.75 1ndfA1 MET 603 HG3 -0.25 -0.03 -0.19 -0.04 2.56 2.05 1ndfA1 MET 603 HE3 -0.35 0.01 -0.03 -0.04 2.10 1.70 1ndfA1 ALA 604 H -0.07 0.59 -0.24 -0.55 8.40 8.13 1ndfA1 ALA 604 HA -0.09 0.01 0.35 -0.75 4.34 3.85 1ndfA1 ALA 604 HB3 -0.06 0.03 0.02 -0.04 1.41 1.36 1ndfA1 HIS 605 H -0.01 0.49 -0.19 -0.55 8.41 8.16 1ndfA1 HIS 605 HA 0.03 -0.01 0.46 -0.75 4.63 4.35 1ndfA1 HIS 605 HB2 0.12 0.15 0.20 -0.04 3.26 3.69 1ndfA1 HIS 605 HB3 -0.02 -0.04 -0.01 -0.04 3.20 3.08 1ndfA1 HIS 605 HD2 0.04 -0.05 -0.04 -0.04 6.97 6.87 1ndfA1 HIS 605 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.65 1ndfA1 TYR 606 H 0.36 0.62 -0.04 -0.55 8.29 8.67 1ndfA1 TYR 606 HA 0.01 0.02 0.42 -0.75 4.56 4.25 1ndfA1 TYR 606 HB2 -0.05 0.10 0.12 -0.04 3.06 3.19 1ndfA1 TYR 606 HB3 -0.03 -0.04 0.03 -0.04 2.98 2.90 1ndfA1 TYR 606 HD2 -0.01 0.11 0.04 -0.04 7.15 7.25 1ndfA1 TYR 606 HE2 -0.04 0.01 -0.09 -0.04 6.85 6.70 1ndfA1 LEU 607 H 0.03 0.51 -0.31 -0.55 8.37 8.05 1ndfA1 LEU 607 HA -0.07 0.02 0.37 -0.75 4.35 3.92 1ndfA1 LEU 607 HB2 -0.18 0.06 0.06 -0.04 1.64 1.54 1ndfA1 LEU 607 HB3 -0.20 0.13 0.15 -0.04 1.64 1.68 1ndfA1 LEU 607 HG -0.62 -0.03 -0.31 -0.04 1.64 0.64 1ndfA1 LEU 607 HD13 -0.29 -0.02 -0.09 -0.04 0.93 0.49 1ndfA1 LEU 607 HD23 -0.94 -0.00 -0.08 -0.04 0.89 -0.17 1ndfA1 GLU 608 H -0.00 0.58 -0.09 -0.55 8.60 8.55 1ndfA1 GLU 608 HA 0.10 -0.02 0.40 -0.75 4.29 4.01 1ndfA1 GLU 608 HB2 0.22 0.01 0.12 -0.04 2.09 2.40 1ndfA1 GLU 608 HB3 0.13 0.16 0.19 -0.04 1.99 2.43 1ndfA1 GLU 608 HG2 0.18 -0.01 -0.26 -0.04 2.34 2.21 1ndfA1 GLU 608 HG3 0.50 -0.09 0.04 -0.04 2.34 2.75 1ndfA1 LYS 609 H 0.02 0.57 -0.18 -0.55 8.42 8.27 1ndfA1 LYS 609 HA -0.00 -0.02 0.42 -0.75 4.32 3.96 1ndfA1 LYS 609 HB2 -0.09 0.03 0.10 -0.04 1.87 1.87 1ndfA1 LYS 609 HB3 -0.10 0.11 0.08 -0.04 1.79 1.84 1ndfA1 LYS 609 HG2 -0.13 0.01 -0.02 -0.04 1.46 1.28 1ndfA1 LYS 609 HG3 -0.06 -0.01 -0.09 -0.04 1.46 1.26 1ndfA1 LYS 609 HD2 -0.04 -0.08 0.08 -0.04 1.69 1.61 1ndfA1 LYS 609 HD3 -0.07 -0.00 0.02 -0.04 1.68 1.58 1ndfA1 LYS 609 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1ndfA1 LYS 609 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 1ndfA1 ALA 610 H 0.01 0.63 -0.20 -0.55 8.40 8.29 1ndfA1 ALA 610 HA 0.03 0.01 0.41 -0.75 4.34 4.04 1ndfA1 ALA 610 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 1ndfA1 LEU 611 H -0.01 0.62 -0.13 -0.55 8.37 8.30 1ndfA1 LEU 611 HA 0.17 0.01 0.39 -0.75 4.35 4.17 1ndfA1 LEU 611 HB2 -0.16 0.17 0.16 -0.04 1.64 1.77 1ndfA1 LEU 611 HB3 0.00 -0.07 -0.04 -0.04 1.64 1.49 1ndfA1 LEU 611 HG -0.21 0.11 0.02 -0.04 1.64 1.51 1ndfA1 LEU 611 HD13 -1.01 -0.02 -0.09 -0.04 0.93 -0.23 1ndfA1 LEU 611 HD23 0.13 -0.02 -0.05 -0.04 0.89 0.91 1ndfA1 LEU 612 H 0.15 0.48 -0.19 -0.55 8.37 8.26 1ndfA1 LEU 612 HA 0.25 0.01 0.45 -0.75 4.35 4.30 1ndfA1 LEU 612 HB2 0.01 0.12 0.17 -0.04 1.64 1.89 1ndfA1 LEU 612 HB3 -0.04 -0.05 -0.00 -0.04 1.64 1.51 1ndfA1 LEU 612 HG 0.06 0.12 0.06 -0.04 1.64 1.84 1ndfA1 LEU 612 HD13 -0.35 -0.02 -0.06 -0.04 0.93 0.45 1ndfA1 LEU 612 HD23 -0.42 -0.02 -0.00 -0.04 0.89 0.40 1ndfA1 ASP 613 H 0.06 0.67 -0.10 -0.55 8.40 8.48 1ndfA1 ASP 613 HA 0.04 -0.00 0.46 -0.75 4.63 4.38 1ndfA1 ASP 613 HB2 0.05 0.11 0.13 -0.04 2.71 2.96 1ndfA1 ASP 613 HB3 0.05 -0.03 0.01 -0.04 2.70 2.69 1ndfA1 MET 614 H 0.12 0.49 -0.29 -0.55 8.47 8.24 1ndfA1 MET 614 HA 0.14 0.03 0.46 -0.75 4.52 4.39 1ndfA1 MET 614 HB2 0.04 0.13 0.12 -0.04 2.15 2.39 1ndfA1 MET 614 HB3 -0.11 -0.06 -0.04 -0.04 2.03 1.78 1ndfA1 MET 614 HG2 0.09 -0.06 -0.03 -0.04 2.63 2.59 1ndfA1 MET 614 HG3 0.10 0.11 0.01 -0.04 2.56 2.74 1ndfA1 MET 614 HE3 -0.93 -0.03 -0.06 -0.04 2.10 1.05 1ndfA1 ARG 615 H 0.18 0.41 -0.25 -0.55 8.46 8.25 1ndfA1 ARG 615 HA -0.05 0.02 0.35 -0.75 4.34 3.90 1ndfA1 ARG 615 HB2 -0.64 0.02 0.06 -0.04 1.90 1.30 1ndfA1 ARG 615 HB3 -0.17 0.13 0.15 -0.04 1.80 1.86 1ndfA1 ARG 615 HG2 -0.54 0.00 -0.26 -0.04 1.67 0.83 1ndfA1 ARG 615 HG3 -2.44 -0.03 -0.03 -0.04 1.67 -0.87 1ndfA1 ARG 615 HD2 -0.72 -0.01 -0.06 -0.04 3.22 2.39 1ndfA1 ARG 615 HD3 -1.36 -0.03 -0.07 -0.04 3.22 1.72 1ndfA1 THR 616 H 0.00 0.56 -0.13 -0.55 8.28 8.17 1ndfA1 THR 616 HA -0.03 -0.00 0.32 -0.75 4.39 3.93 1ndfA1 THR 616 HB 0.03 0.10 0.15 -0.04 4.32 4.57 1ndfA1 THR 616 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.07 1ndfA1 LEU 617 H 0.09 0.57 -0.18 -0.55 8.37 8.31 1ndfA1 LEU 617 HA 0.14 -0.02 0.35 -0.75 4.35 4.07 1ndfA1 LEU 617 HB2 0.13 0.04 0.10 -0.04 1.64 1.87 1ndfA1 LEU 617 HB3 0.15 0.09 0.11 -0.04 1.64 1.95 1ndfA1 LEU 617 HG 0.16 0.01 -0.23 -0.04 1.64 1.53 1ndfA1 LEU 617 HD13 0.17 0.01 0.05 -0.04 0.93 1.11 1ndfA1 LEU 617 HD23 0.18 -0.03 -0.22 -0.04 0.89 0.78 1ndfA1 LEU 618 H 0.18 0.52 -0.23 -0.55 8.37 8.29 1ndfA1 LEU 618 HA 0.15 0.05 0.42 -0.75 4.35 4.21 1ndfA1 LEU 618 HB2 0.41 0.10 0.12 -0.04 1.64 2.23 1ndfA1 LEU 618 HB3 0.20 -0.04 -0.05 -0.04 1.64 1.71 1ndfA1 LEU 618 HG 0.17 -0.02 0.01 -0.04 1.64 1.75 1ndfA1 LEU 618 HD13 0.37 -0.01 -0.11 -0.04 0.93 1.13 1ndfA1 LEU 618 HD23 0.07 -0.01 -0.01 -0.04 0.89 0.91 1ndfA1 GLN 619 H 0.12 0.63 -0.13 -0.55 8.47 8.55 1ndfA1 GLN 619 HA 0.09 -0.00 0.38 -0.75 4.36 4.08 1ndfA1 GLN 619 HB2 0.01 0.11 0.13 -0.04 2.15 2.36 1ndfA1 GLN 619 HB3 0.01 -0.08 -0.02 -0.04 2.02 1.88 1ndfA1 GLN 619 HG2 0.10 -0.05 0.00 -0.04 2.40 2.41 1ndfA1 GLN 619 HG3 0.10 0.07 -0.00 -0.04 2.39 2.52 1ndfA1 GLN 619 HE21 -0.12 -0.04 -0.06 -0.04 6.97 6.71 1ndfA1 GLN 619 HE22 -0.04 -0.01 -0.05 -0.04 7.69 7.55 1ndfA1 ASN 620 H 0.01 0.49 -0.26 -0.55 8.53 8.22 1ndfA1 ASN 620 HA -0.15 -0.02 0.43 -0.75 4.76 4.26 1ndfA1 ASN 620 HB2 -0.05 0.14 0.09 -0.04 2.88 3.02 1ndfA1 ASN 620 HB3 -0.49 -0.12 0.02 -0.04 2.79 2.16 1ndfA1 ASN 620 HD21 0.00 -0.08 -0.06 -0.04 7.03 6.85 1ndfA1 ASN 620 HD22 0.04 -0.05 -0.05 -0.04 7.74 7.64 1ndfA1 HIS 621 H 0.04 0.32 -0.54 -0.55 8.41 7.69 1ndfA1 HIS 621 HA 0.03 0.18 0.89 -0.75 4.63 4.97 1ndfA1 HIS 621 HB2 0.04 0.01 0.10 -0.04 3.26 3.37 1ndfA1 HIS 621 HB3 0.03 -0.04 0.04 -0.04 3.20 3.18 1ndfA1 HIS 621 HD2 0.04 0.15 -0.09 -0.04 6.97 7.03 1ndfA1 HIS 621 HE1 0.02 -0.09 -0.06 -0.04 7.75 7.58 1ndfA1 PRO 622 HA 0.04 0.00 0.50 -0.51 4.44 4.47 1ndfA1 PRO 622 HB2 0.02 0.30 0.12 -0.04 2.28 2.68 1ndfA1 PRO 622 HB3 0.02 -0.10 0.14 -0.04 2.02 2.03 1ndfA1 PRO 622 HG2 0.00 -0.06 0.07 -0.04 2.03 2.00 1ndfA1 PRO 622 HG3 0.02 0.09 0.06 -0.04 2.03 2.15 1ndfA1 PRO 622 HD2 0.00 0.06 0.05 -0.04 3.68 3.75 1ndfA1 PRO 622 HD3 -0.04 0.20 -0.53 -0.04 3.65 3.24 1ndfA1 ARG 623 H 0.02 0.10 0.21 -0.55 8.46 8.23 1ndfA1 ARG 623 HA 0.03 0.08 0.41 -0.75 4.34 4.11 1ndfA1 ARG 623 HB2 0.01 -0.04 0.12 -0.04 1.90 1.94 1ndfA1 ARG 623 HB3 0.01 -0.05 0.06 -0.04 1.80 1.78 1ndfA1 ARG 623 HG2 0.02 -0.01 0.07 -0.04 1.67 1.71 1ndfA1 ARG 623 HG3 0.02 0.05 0.13 -0.04 1.67 1.83 1ndfA1 ARG 623 HD2 0.00 -0.05 0.03 -0.04 3.22 3.15 1ndfA1 ARG 623 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 1ndfA1 ALA 624 H 0.01 0.04 -0.20 -0.55 8.40 7.70 1ndfA1 ALA 624 HA 0.01 0.18 0.86 -0.75 4.34 4.64 1ndfA1 ALA 624 HB3 0.01 -0.03 -0.02 -0.04 1.41 1.33 1ndfA1 LYS 625 H 0.01 0.03 0.02 -0.55 8.42 7.93 1ndfA1 LYS 625 HA 0.01 0.00 0.19 -0.75 4.32 3.77 1ndfA1 LYS 625 HB2 0.01 0.18 -0.36 -0.04 1.87 1.66 1ndfA1 LYS 625 HB3 0.01 0.03 0.10 -0.04 1.79 1.88 1ndfA1 LYS 625 HG2 0.00 0.02 -0.04 -0.04 1.46 1.40 1ndfA1 LYS 625 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 1ndfA1 LYS 625 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 1ndfA1 LYS 625 HD3 0.00 0.00 -0.17 -0.04 1.68 1.48 1ndfA1 LYS 625 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1ndfA1 LYS 625 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92