============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 81 rings ring int. center anis. iso. PHE 3 1.000 15.795 76.823 31.988 -99.200 -91.000 HIS 4 0.900 13.294 80.737 32.317 -99.200 -91.000 PHE 8 1.000 9.735 82.453 35.427 -99.200 -91.000 HIS 25 0.900 -3.705 59.619 22.239 -99.200 -91.000 PHE 54 1.000 12.167 66.463 14.695 -99.200 -91.000 PHE 85 1.000 18.963 55.475 27.293 -99.200 -91.000 PHE 88 1.000 16.027 60.777 22.309 -99.200 -91.000 PHE 90 1.000 16.022 59.062 28.491 -99.200 -91.000 TRP 100 1.040 26.725 53.727 37.759 -99.200 -91.000 TRP6 100 1.020 28.396 55.391 37.588 -99.200 -91.000 PHE 106 1.000 36.060 37.357 32.994 -99.200 -91.000 TRP 107 1.040 33.971 34.061 40.740 -99.200 -91.000 TRP6 107 1.020 34.228 33.281 42.961 -99.200 -91.000 HIS 120 0.900 40.159 29.699 37.597 -99.200 -91.000 PHE 133 1.000 26.777 59.861 29.723 -99.200 -91.000 HIS 135 0.900 27.443 47.128 30.554 -99.200 -91.000 HIS 144 0.900 9.954 49.831 27.046 -99.200 -91.000 HIS 146 0.900 14.123 57.608 32.584 -99.200 -91.000 TYR 147 0.840 13.802 56.109 24.492 -99.200 -91.000 HIS 161 0.900 -3.658 56.589 19.110 -99.200 -91.000 TYR 162 0.840 0.074 51.855 25.559 -99.200 -91.000 HIS 173 0.900 5.305 50.792 -4.623 -99.200 -91.000 TYR 178 0.840 -1.304 61.509 4.073 -99.200 -91.000 HIS 191 0.900 -12.778 50.210 22.075 -99.200 -91.000 TYR 202 0.840 8.310 58.431 4.170 -99.200 -91.000 TRP 230 1.040 21.907 31.716 27.021 -99.200 -91.000 TRP6 230 1.020 23.869 31.556 28.335 -99.200 -91.000 PHE 241 1.000 29.895 34.214 43.310 -99.200 -91.000 TYR 246 0.840 32.832 43.423 41.880 -99.200 -91.000 HIS 266 0.900 18.882 45.393 48.905 -99.200 -91.000 PHE 270 1.000 21.848 34.339 40.284 -99.200 -91.000 TYR 271 0.840 21.118 36.918 31.195 -99.200 -91.000 HIS 292 0.900 28.918 22.774 47.070 -99.200 -91.000 TYR 294 0.840 31.626 30.987 47.249 -99.200 -91.000 TRP 303 1.040 10.219 38.657 33.594 -99.200 -91.000 TRP6 303 1.020 12.196 38.102 32.423 -99.200 -91.000 TRP 304 1.040 10.038 31.893 35.841 -99.200 -91.000 TRP6 304 1.020 10.397 30.033 34.427 -99.200 -91.000 TYR 307 0.840 18.080 36.452 25.000 -99.200 -91.000 TYR 317 0.840 18.124 46.372 8.780 -99.200 -91.000 PHE 335 1.000 11.986 53.806 5.642 -99.200 -91.000 HIS 342 0.900 19.543 44.385 14.191 -99.200 -91.000 HIS 344 0.900 22.781 41.548 16.370 -99.200 -91.000 PHE 354 1.000 24.271 47.391 15.973 -99.200 -91.000 PHE 360 1.000 20.122 59.405 18.179 -99.200 -91.000 TRP 364 1.040 19.547 61.637 11.341 -99.200 -91.000 TRP6 364 1.020 20.356 62.502 9.293 -99.200 -91.000 HIS 380 0.900 16.892 54.509 -1.795 -99.200 -91.000 TYR 382 0.840 16.706 52.224 8.886 -99.200 -91.000 PHE 396 1.000 34.296 40.568 17.038 -99.200 -91.000 TRP 400 1.040 33.628 37.088 21.624 -99.200 -91.000 TRP6 400 1.020 35.862 36.681 22.296 -99.200 -91.000 PHE 407 1.000 39.969 34.593 24.647 -99.200 -91.000 TYR 410 0.840 38.483 36.830 17.490 -99.200 -91.000 PHE 411 1.000 37.867 39.955 27.702 -99.200 -91.000 HIS 414 0.900 32.242 40.408 23.486 -99.200 -91.000 PHE 417 1.000 32.629 45.277 16.795 -99.200 -91.000 HIS 424 0.900 35.027 53.317 10.272 -99.200 -91.000 TYR 425 0.840 26.818 54.256 10.239 -99.200 -91.000 HIS 436 0.900 41.372 66.805 3.105 -99.200 -91.000 PHE 443 1.000 36.501 64.621 17.642 -99.200 -91.000 PHE 449 1.000 32.273 65.339 18.263 -99.200 -91.000 HIS 450 0.900 36.371 58.926 22.549 -99.200 -91.000 HIS 467 0.900 27.509 64.987 27.500 -99.200 -91.000 TRP 475 1.040 22.753 67.327 9.190 -99.200 -91.000 TRP6 475 1.020 24.310 65.842 8.209 -99.200 -91.000 TYR 478 0.840 30.725 69.095 17.747 -99.200 -91.000 PHE 480 1.000 37.546 70.126 17.681 -99.200 -91.000 PHE 499 1.000 31.137 79.328 2.463 -99.200 -91.000 PHE 511 1.000 21.204 73.149 1.240 -99.200 -91.000 PHE 522 1.000 23.720 73.115 7.752 -99.200 -91.000 PHE 528 1.000 38.087 80.608 18.755 -99.200 -91.000 TYR 532 0.840 38.298 80.316 31.433 -99.200 -91.000 TYR 556 0.840 25.921 85.821 25.886 -99.200 -91.000 PHE 560 1.000 31.571 74.892 23.830 -99.200 -91.000 PHE 572 1.000 42.332 72.742 19.718 -99.200 -91.000 TYR 592 0.840 26.881 56.699 14.735 -99.200 -91.000 HIS 602 0.900 35.415 78.739 3.329 -99.200 -91.000 TYR 608 0.840 28.167 65.828 3.668 -99.200 -91.000 PHE 609 1.000 25.978 69.766 5.316 -99.200 -91.000 PHE 612 1.000 23.044 65.287 2.902 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkiA1 MET 1 HA 0.09 -0.02 0.16 -0.75 4.52 4.00 2dkiA1 MET 1 HB2 0.14 0.06 -0.04 -0.04 2.15 2.27 2dkiA1 MET 1 HB3 0.10 0.00 0.02 -0.04 2.03 2.10 2dkiA1 MET 1 HG2 0.17 -0.05 -0.02 -0.04 2.63 2.69 2dkiA1 MET 1 HG3 0.41 -0.03 -0.24 -0.04 2.56 2.67 2dkiA1 MET 1 HE3 0.00 -0.02 -0.04 -0.04 2.10 2.00 2dkiA1 GLN 2 H 0.10 0.19 0.09 -0.55 8.47 8.31 2dkiA1 GLN 2 HA -0.11 0.19 1.01 -0.75 4.36 4.69 2dkiA1 GLN 2 HB2 0.03 0.00 0.05 -0.04 2.15 2.20 2dkiA1 GLN 2 HB3 -0.02 -0.01 0.01 -0.04 2.02 1.95 2dkiA1 GLN 2 HG2 0.00 0.09 -0.22 -0.04 2.40 2.24 2dkiA1 GLN 2 HG3 0.04 0.01 -0.16 -0.04 2.39 2.23 2dkiA1 GLN 2 HE21 0.03 -0.06 -0.05 -0.04 6.97 6.85 2dkiA1 GLN 2 HE22 0.04 0.07 -0.05 -0.04 7.69 7.71 2dkiA1 PHE 3 H -0.46 0.31 0.19 -0.55 8.34 7.82 2dkiA1 PHE 3 HA -0.06 0.10 0.55 -0.75 4.62 4.46 2dkiA1 PHE 3 HB2 -0.29 -0.06 0.15 -0.04 3.15 2.91 2dkiA1 PHE 3 HB3 -0.13 0.20 -0.02 -0.04 3.06 3.07 2dkiA1 PHE 3 HD2 -0.82 -0.00 -0.37 -0.04 7.28 6.05 2dkiA1 PHE 3 HE2 -0.10 0.02 -0.08 -0.04 7.38 7.18 2dkiA1 PHE 3 HZ -0.02 -0.04 -0.03 -0.04 7.32 7.19 2dkiA1 HIS 4 H 0.14 0.24 0.17 -0.55 8.41 8.42 2dkiA1 HIS 4 HA 0.07 0.31 0.34 -0.75 4.63 4.60 2dkiA1 HIS 4 HB2 -0.03 0.32 0.28 -0.04 3.26 3.79 2dkiA1 HIS 4 HB3 0.08 -0.10 0.10 -0.04 3.20 3.24 2dkiA1 HIS 4 HD2 -0.01 0.18 0.21 -0.04 6.97 7.31 2dkiA1 HIS 4 HE1 0.37 0.00 -0.00 -0.04 7.75 8.08 2dkiA1 LEU 5 H 0.09 0.08 -0.23 -0.55 8.37 7.77 2dkiA1 LEU 5 HA 0.05 0.13 0.27 -0.75 4.35 4.05 2dkiA1 LEU 5 HB2 0.04 0.06 -0.07 -0.04 1.64 1.64 2dkiA1 LEU 5 HB3 0.05 -0.01 0.02 -0.04 1.64 1.66 2dkiA1 LEU 5 HG 0.03 -0.12 -0.22 -0.04 1.64 1.29 2dkiA1 LEU 5 HD13 0.02 0.04 -0.15 -0.04 0.93 0.79 2dkiA1 LEU 5 HD23 0.03 0.00 -0.13 -0.04 0.89 0.75 2dkiA1 ASN 6 H 0.08 0.12 -0.22 -0.55 8.53 7.96 2dkiA1 ASN 6 HA 0.05 0.16 0.93 -0.75 4.76 5.14 2dkiA1 ASN 6 HB2 0.05 0.09 0.05 -0.04 2.88 3.03 2dkiA1 ASN 6 HB3 0.04 0.02 0.19 -0.04 2.79 3.00 2dkiA1 ASN 6 HD21 0.03 0.02 0.02 -0.04 7.03 7.06 2dkiA1 ASN 6 HD22 0.04 0.12 0.02 -0.04 7.74 7.87 2dkiA1 GLY 7 H 0.10 0.29 -0.42 -0.55 8.43 7.85 2dkiA1 GLY 7 HA2 0.08 -0.02 0.30 -0.51 4.01 3.85 2dkiA1 GLY 7 HA3 0.07 0.23 0.78 -0.51 4.01 4.59 2dkiA1 PHE 8 H 0.15 0.08 0.13 -0.55 8.34 8.15 2dkiA1 PHE 8 HA -0.41 0.03 0.48 -0.75 4.62 3.97 2dkiA1 PHE 8 HB2 -0.19 -0.01 0.12 -0.04 3.15 3.04 2dkiA1 PHE 8 HB3 -0.07 -0.02 0.11 -0.04 3.06 3.04 2dkiA1 PHE 8 HD2 -0.28 -0.00 -0.10 -0.04 7.28 6.85 2dkiA1 PHE 8 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.28 2dkiA1 PHE 8 HZ 0.05 -0.05 -0.06 -0.04 7.32 7.22 2dkiA1 ARG 9 H -0.53 0.19 0.17 -0.55 8.46 7.73 2dkiA1 ARG 9 HA -0.18 0.15 0.78 -0.75 4.34 4.34 2dkiA1 ARG 9 HB2 0.03 0.01 -0.09 -0.04 1.90 1.81 2dkiA1 ARG 9 HB3 -0.00 -0.06 0.15 -0.04 1.80 1.84 2dkiA1 ARG 9 HG2 -0.08 0.16 -0.10 -0.04 1.67 1.61 2dkiA1 ARG 9 HG3 -0.05 -0.02 0.04 -0.04 1.67 1.60 2dkiA1 ARG 9 HD2 -0.02 0.06 -0.00 -0.04 3.22 3.22 2dkiA1 ARG 9 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 2dkiA1 PRO 10 HA -0.17 0.06 0.53 -0.51 4.44 4.36 2dkiA1 PRO 10 HB2 0.07 -0.02 0.05 -0.04 2.28 2.34 2dkiA1 PRO 10 HB3 0.26 -0.02 0.07 -0.04 2.02 2.29 2dkiA1 PRO 10 HG2 -0.00 0.07 -0.03 -0.04 2.03 2.02 2dkiA1 PRO 10 HG3 0.07 0.01 0.03 -0.04 2.03 2.09 2dkiA1 PRO 10 HD2 -0.07 0.14 0.18 -0.04 3.68 3.90 2dkiA1 PRO 10 HD3 -0.01 0.11 0.04 -0.04 3.65 3.75 2dkiA1 GLY 11 H 0.02 -0.00 0.13 -0.55 8.43 8.03 2dkiA1 GLY 11 HA2 -0.01 -0.06 0.33 -0.51 4.01 3.76 2dkiA1 GLY 11 HA3 -0.04 0.15 0.44 -0.51 4.01 4.04 2dkiA1 ASN 12 H -0.06 0.07 0.13 -0.55 8.53 8.13 2dkiA1 ASN 12 HA -0.13 0.09 0.50 -0.75 4.76 4.47 2dkiA1 ASN 12 HB2 -0.05 -0.03 0.13 -0.04 2.88 2.89 2dkiA1 ASN 12 HB3 -0.06 0.04 0.18 -0.04 2.79 2.90 2dkiA1 ASN 12 HD21 -0.03 0.05 -0.04 -0.04 7.03 6.97 2dkiA1 ASN 12 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.66 2dkiA1 PRO 13 HA -0.30 0.18 0.36 -0.51 4.44 4.17 2dkiA1 PRO 13 HB2 -0.81 0.04 -0.07 -0.04 2.28 1.40 2dkiA1 PRO 13 HB3 -1.39 0.01 0.07 -0.04 2.02 0.67 2dkiA1 PRO 13 HG2 -0.44 0.00 0.00 -0.04 2.03 1.56 2dkiA1 PRO 13 HG3 -1.12 0.02 0.02 -0.04 2.03 0.91 2dkiA1 PRO 13 HD2 -0.25 -0.04 0.25 -0.04 3.68 3.60 2dkiA1 PRO 13 HD3 -0.42 0.27 0.25 -0.04 3.65 3.72 2dkiA1 LEU 14 H -0.15 -0.04 -0.44 -0.55 8.37 7.19 2dkiA1 LEU 14 HA -0.06 0.13 0.42 -0.75 4.35 4.09 2dkiA1 LEU 14 HB2 -0.05 -0.09 -0.02 -0.04 1.64 1.44 2dkiA1 LEU 14 HB3 -0.01 0.05 0.04 -0.04 1.64 1.68 2dkiA1 LEU 14 HG -0.07 -0.08 -0.04 -0.04 1.64 1.40 2dkiA1 LEU 14 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2dkiA1 LEU 14 HD23 0.01 0.03 -0.02 -0.04 0.89 0.87 2dkiA1 ILE 15 H -0.09 0.38 -0.38 -0.55 8.25 7.61 2dkiA1 ILE 15 HA -0.03 0.12 0.76 -0.75 4.18 4.28 2dkiA1 ILE 15 HB -0.06 0.08 0.15 -0.04 1.89 2.02 2dkiA1 ILE 15 HG12 -0.04 0.04 -0.01 -0.04 1.49 1.45 2dkiA1 ILE 15 HG13 -0.05 -0.14 -0.06 -0.04 1.21 0.92 2dkiA1 ILE 15 HG23 -0.03 0.01 -0.08 -0.04 0.93 0.78 2dkiA1 ILE 15 HD13 -0.04 -0.04 0.03 -0.04 0.88 0.78 2dkiA1 ALA 16 H -0.02 0.65 0.22 -0.55 8.40 8.70 2dkiA1 ALA 16 HA -0.02 0.06 0.58 -0.75 4.34 4.21 2dkiA1 ALA 16 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.41 2dkiA1 PRO 17 HA -0.00 -0.00 0.48 -0.51 4.44 4.41 2dkiA1 PRO 17 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 2dkiA1 PRO 17 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 2dkiA1 PRO 17 HG2 0.01 -0.05 0.08 -0.04 2.03 2.02 2dkiA1 PRO 17 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 2dkiA1 PRO 17 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 2dkiA1 PRO 17 HD3 -0.01 0.18 0.24 -0.04 3.65 4.02 2dkiA1 ALA 18 H 0.00 0.01 0.15 -0.55 8.40 8.01 2dkiA1 ALA 18 HA 0.01 0.20 0.46 -0.75 4.34 4.25 2dkiA1 ALA 18 HB3 0.01 -0.01 0.08 -0.04 1.41 1.44 2dkiA1 SER 19 H 0.02 0.73 0.40 -0.55 8.46 9.06 2dkiA1 SER 19 HA 0.02 0.09 0.66 -0.75 4.49 4.50 2dkiA1 SER 19 HB2 0.03 0.02 0.12 -0.04 3.95 4.07 2dkiA1 SER 19 HB3 0.03 0.19 0.09 -0.04 3.93 4.19 2dkiA1 PRO 20 HA 0.02 0.13 0.44 -0.51 4.44 4.52 2dkiA1 PRO 20 HB2 0.02 -0.01 0.00 -0.04 2.28 2.25 2dkiA1 PRO 20 HB3 0.02 0.01 0.10 -0.04 2.02 2.10 2dkiA1 PRO 20 HG2 0.02 0.00 0.06 -0.04 2.03 2.07 2dkiA1 PRO 20 HG3 0.02 0.01 0.08 -0.04 2.03 2.09 2dkiA1 PRO 20 HD2 0.02 0.07 0.27 -0.04 3.68 4.00 2dkiA1 PRO 20 HD3 0.02 0.23 0.23 -0.04 3.65 4.09 2dkiA1 LEU 21 H 0.03 0.06 -0.26 -0.55 8.37 7.65 2dkiA1 LEU 21 HA 0.03 0.00 0.33 -0.75 4.35 3.96 2dkiA1 LEU 21 HB2 0.04 -0.05 -0.13 -0.04 1.64 1.46 2dkiA1 LEU 21 HB3 0.04 0.13 -0.16 -0.04 1.64 1.62 2dkiA1 LEU 21 HG 0.03 -0.06 -0.01 -0.04 1.64 1.55 2dkiA1 LEU 21 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 2dkiA1 LEU 21 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 2dkiA1 ALA 22 H 0.03 0.29 -0.72 -0.55 8.40 7.45 2dkiA1 ALA 22 HA 0.03 0.23 1.03 -0.75 4.34 4.88 2dkiA1 ALA 22 HB3 0.03 0.05 0.06 -0.04 1.41 1.50 2dkiA1 PRO 23 HA 0.02 -0.04 0.48 -0.51 4.44 4.38 2dkiA1 PRO 23 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 2dkiA1 PRO 23 HB3 0.01 -0.05 0.10 -0.04 2.02 2.04 2dkiA1 PRO 23 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 2dkiA1 PRO 23 HG3 0.01 -0.05 0.09 -0.04 2.03 2.04 2dkiA1 PRO 23 HD2 0.03 0.13 0.27 -0.04 3.68 4.07 2dkiA1 PRO 23 HD3 0.02 0.16 0.13 -0.04 3.65 3.92 2dkiA1 ALA 24 H 0.02 -0.02 0.17 -0.55 8.40 8.02 2dkiA1 ALA 24 HA 0.04 0.15 0.41 -0.75 4.34 4.18 2dkiA1 ALA 24 HB3 0.03 -0.03 0.11 -0.04 1.41 1.48 2dkiA1 HIS 25 H 0.12 0.12 0.19 -0.55 8.41 8.30 2dkiA1 HIS 25 HA 0.02 0.07 0.44 -0.75 4.63 4.41 2dkiA1 HIS 25 HB2 -0.05 0.16 0.19 -0.04 3.26 3.53 2dkiA1 HIS 25 HB3 -0.04 -0.10 0.10 -0.04 3.20 3.11 2dkiA1 HIS 25 HD2 -0.15 0.02 0.11 -0.04 6.97 6.91 2dkiA1 HIS 25 HE1 -0.42 -0.09 -0.10 -0.04 7.75 7.10 2dkiA1 THR 26 H -0.36 0.21 0.18 -0.55 8.28 7.77 2dkiA1 THR 26 HA -0.02 0.14 0.94 -0.75 4.39 4.69 2dkiA1 THR 26 HB -0.03 -0.20 0.08 -0.04 4.32 4.13 2dkiA1 THR 26 HG23 -0.03 0.06 -0.09 -0.04 1.22 1.11 2dkiA1 GLU 27 H 0.02 0.11 0.12 -0.55 8.60 8.30 2dkiA1 GLU 27 HA 0.08 0.08 0.35 -0.75 4.29 4.04 2dkiA1 GLU 27 HB2 0.04 -0.00 0.14 -0.04 2.09 2.23 2dkiA1 GLU 27 HB3 0.02 -0.02 0.02 -0.04 1.99 1.98 2dkiA1 GLU 27 HG2 0.06 0.02 0.04 -0.04 2.34 2.42 2dkiA1 GLU 27 HG3 0.06 -0.03 0.01 -0.04 2.34 2.34 2dkiA1 ALA 28 H -0.02 0.01 -0.18 -0.55 8.40 7.67 2dkiA1 ALA 28 HA -0.07 0.09 0.68 -0.75 4.34 4.28 2dkiA1 ALA 28 HB3 -0.05 0.00 -0.02 -0.04 1.41 1.30 2dkiA1 VAL 29 H -0.21 0.04 0.07 -0.55 8.24 7.59 2dkiA1 VAL 29 HA -0.78 0.12 0.35 -0.75 4.13 3.06 2dkiA1 VAL 29 HB -0.20 -0.09 0.03 -0.04 2.12 1.81 2dkiA1 VAL 29 HG13 -0.20 0.06 -0.24 -0.04 0.97 0.55 2dkiA1 VAL 29 HG23 -0.40 -0.01 -0.05 -0.04 0.95 0.45 2dkiA1 PRO 30 HA -0.10 -0.01 0.38 -0.51 4.44 4.20 2dkiA1 PRO 30 HB2 -0.08 0.08 -0.04 -0.04 2.28 2.20 2dkiA1 PRO 30 HB3 -0.07 0.07 0.11 -0.04 2.02 2.09 2dkiA1 PRO 30 HG2 -0.10 -0.04 -0.14 -0.04 2.03 1.72 2dkiA1 PRO 30 HG3 -0.05 0.10 -0.03 -0.04 2.03 2.00 2dkiA1 PRO 30 HD2 -0.36 -0.02 0.15 -0.04 3.68 3.41 2dkiA1 PRO 30 HD3 -0.18 0.21 0.18 -0.04 3.65 3.82 2dkiA1 SER 31 H -0.09 0.07 0.18 -0.55 8.46 8.08 2dkiA1 SER 31 HA -0.10 0.22 0.60 -0.75 4.49 4.46 2dkiA1 SER 31 HB2 -0.11 -0.03 0.15 -0.04 3.95 3.93 2dkiA1 SER 31 HB3 -0.10 -0.02 0.07 -0.04 3.93 3.84 2dkiA1 GLN 32 H -0.14 0.11 0.03 -0.55 8.47 7.92 2dkiA1 GLN 32 HA -0.25 0.36 1.11 -0.75 4.36 4.83 2dkiA1 GLN 32 HB2 -0.35 -0.05 0.07 -0.04 2.15 1.78 2dkiA1 GLN 32 HB3 -1.02 0.05 -0.02 -0.04 2.02 0.98 2dkiA1 GLN 32 HG2 -0.47 0.08 -0.02 -0.04 2.40 1.95 2dkiA1 GLN 32 HG3 -0.27 -0.12 -0.29 -0.04 2.39 1.67 2dkiA1 GLN 32 HE21 -0.14 -0.03 -0.07 -0.04 6.97 6.69 2dkiA1 GLN 32 HE22 -0.37 0.05 -0.06 -0.04 7.69 7.28 2dkiA1 VAL 33 H -0.04 0.77 0.36 -0.55 8.24 8.78 2dkiA1 VAL 33 HA 0.04 0.17 0.81 -0.75 4.13 4.39 2dkiA1 VAL 33 HB 0.04 0.11 -0.04 -0.04 2.12 2.18 2dkiA1 VAL 33 HG13 -0.03 -0.00 -0.41 -0.04 0.97 0.49 2dkiA1 VAL 33 HG23 0.03 -0.02 -0.37 -0.04 0.95 0.55 2dkiA1 ASP 34 H 0.11 0.46 0.34 -0.55 8.40 8.76 2dkiA1 ASP 34 HA 0.13 0.02 0.70 -0.75 4.63 4.73 2dkiA1 ASP 34 HB2 0.10 0.14 0.23 -0.04 2.71 3.13 2dkiA1 ASP 34 HB3 0.11 0.01 0.05 -0.04 2.70 2.83 2dkiA1 VAL 35 H 0.09 0.55 0.25 -0.55 8.24 8.58 2dkiA1 VAL 35 HA 0.13 0.36 1.10 -0.75 4.13 4.97 2dkiA1 VAL 35 HB 0.06 -0.03 -0.01 -0.04 2.12 2.10 2dkiA1 VAL 35 HG13 0.05 -0.02 -0.30 -0.04 0.97 0.66 2dkiA1 VAL 35 HG23 0.10 0.01 -0.25 -0.04 0.95 0.76 2dkiA1 LEU 36 H 0.07 0.59 0.30 -0.55 8.37 8.79 2dkiA1 LEU 36 HA 0.02 0.35 1.01 -0.75 4.35 4.97 2dkiA1 LEU 36 HB2 0.02 0.05 -0.11 -0.04 1.64 1.55 2dkiA1 LEU 36 HB3 0.03 -0.10 0.09 -0.04 1.64 1.62 2dkiA1 LEU 36 HG 0.00 0.07 -0.25 -0.04 1.64 1.42 2dkiA1 LEU 36 HD13 -0.03 0.02 -0.15 -0.04 0.93 0.73 2dkiA1 LEU 36 HD23 -0.01 -0.04 -0.21 -0.04 0.89 0.59 2dkiA1 ILE 37 H 0.01 0.83 0.36 -0.55 8.25 8.90 2dkiA1 ILE 37 HA 0.01 0.13 0.96 -0.75 4.18 4.53 2dkiA1 ILE 37 HB -0.02 -0.04 0.06 -0.04 1.89 1.84 2dkiA1 ILE 37 HG12 -0.01 -0.02 -0.19 -0.04 1.49 1.23 2dkiA1 ILE 37 HG13 0.00 0.05 -0.30 -0.04 1.21 0.93 2dkiA1 ILE 37 HG23 -0.03 0.01 -0.08 -0.04 0.93 0.79 2dkiA1 ILE 37 HD13 -0.03 0.02 -0.21 -0.04 0.88 0.61 2dkiA1 VAL 38 H 0.00 0.59 0.32 -0.55 8.24 8.61 2dkiA1 VAL 38 HA -0.01 0.21 1.00 -0.75 4.13 4.58 2dkiA1 VAL 38 HB 0.01 -0.19 0.23 -0.04 2.12 2.12 2dkiA1 VAL 38 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 2dkiA1 VAL 38 HG23 0.00 0.05 -0.20 -0.04 0.95 0.75 2dkiA1 GLY 39 H -0.02 0.98 0.26 -0.55 8.43 9.11 2dkiA1 GLY 39 HA2 -0.00 -0.12 0.48 -0.51 4.01 3.86 2dkiA1 GLY 39 HA3 -0.01 0.20 0.77 -0.51 4.01 4.47 2dkiA1 CYS 40 H -0.00 0.08 0.08 -0.55 8.50 8.12 2dkiA1 CYS 40 HA -0.10 0.23 0.73 -0.75 4.58 4.69 2dkiA1 CYS 40 HB2 0.03 -0.08 0.07 -0.04 2.97 2.95 2dkiA1 CYS 40 HB3 -0.03 0.03 0.15 -0.04 2.97 3.08 2dkiA1 GLY 41 H -0.05 0.17 -0.44 -0.55 8.43 7.57 2dkiA1 GLY 41 HA2 -0.01 0.22 0.75 -0.51 4.01 4.46 2dkiA1 GLY 41 HA3 0.02 -0.01 0.33 -0.51 4.01 3.84 2dkiA1 PRO 42 HA 0.12 0.17 0.33 -0.51 4.44 4.54 2dkiA1 PRO 42 HB2 0.11 -0.04 0.10 -0.04 2.28 2.41 2dkiA1 PRO 42 HB3 0.19 0.13 0.05 -0.04 2.02 2.35 2dkiA1 PRO 42 HG2 0.14 -0.01 0.11 -0.04 2.03 2.23 2dkiA1 PRO 42 HG3 0.31 0.10 0.06 -0.04 2.03 2.46 2dkiA1 PRO 42 HD2 0.09 0.05 0.22 -0.04 3.68 4.00 2dkiA1 PRO 42 HD3 0.24 0.13 0.20 -0.04 3.65 4.18 2dkiA1 ALA 43 H 0.03 0.03 -0.17 -0.55 8.40 7.74 2dkiA1 ALA 43 HA 0.01 0.13 0.37 -0.75 4.34 4.10 2dkiA1 ALA 43 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.34 2dkiA1 GLY 44 H -0.05 -0.02 -0.16 -0.55 8.43 7.65 2dkiA1 GLY 44 HA2 -0.06 0.02 0.34 -0.51 4.01 3.79 2dkiA1 GLY 44 HA3 -0.07 0.48 0.37 -0.51 4.01 4.28 2dkiA1 LEU 45 H -0.18 0.55 -0.21 -0.55 8.37 7.99 2dkiA1 LEU 45 HA -0.22 0.07 0.32 -0.75 4.35 3.77 2dkiA1 LEU 45 HB2 -0.21 0.04 -0.09 -0.04 1.64 1.34 2dkiA1 LEU 45 HB3 -0.19 0.02 -0.10 -0.04 1.64 1.34 2dkiA1 LEU 45 HG -0.24 -0.12 -0.22 -0.04 1.64 1.03 2dkiA1 LEU 45 HD13 -0.42 -0.00 -0.11 -0.04 0.93 0.36 2dkiA1 LEU 45 HD23 -0.12 0.01 -0.12 -0.04 0.89 0.62 2dkiA1 THR 46 H -0.34 0.34 -0.36 -0.55 8.28 7.38 2dkiA1 THR 46 HA -1.35 0.07 0.41 -0.75 4.39 2.77 2dkiA1 THR 46 HB -0.11 0.02 0.20 -0.04 4.32 4.39 2dkiA1 THR 46 HG23 0.05 0.03 -0.17 -0.04 1.22 1.09 2dkiA1 LEU 47 H -0.14 0.48 -0.11 -0.55 8.37 8.06 2dkiA1 LEU 47 HA 0.02 0.08 0.34 -0.75 4.35 4.03 2dkiA1 LEU 47 HB2 -0.04 -0.09 0.06 -0.04 1.64 1.53 2dkiA1 LEU 47 HB3 -0.06 0.09 0.09 -0.04 1.64 1.72 2dkiA1 LEU 47 HG -0.03 0.04 -0.28 -0.04 1.64 1.32 2dkiA1 LEU 47 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.82 2dkiA1 LEU 47 HD23 -0.08 -0.02 -0.14 -0.04 0.89 0.61 2dkiA1 ALA 48 H -0.14 0.56 -0.13 -0.55 8.40 8.14 2dkiA1 ALA 48 HA -0.04 0.02 0.27 -0.75 4.34 3.84 2dkiA1 ALA 48 HB3 -0.10 0.01 -0.06 -0.04 1.41 1.21 2dkiA1 ALA 49 H -0.26 0.48 -0.35 -0.55 8.40 7.72 2dkiA1 ALA 49 HA -0.06 0.05 0.33 -0.75 4.34 3.90 2dkiA1 ALA 49 HB3 -0.40 0.01 0.09 -0.04 1.41 1.07 2dkiA1 GLN 50 H 0.05 0.29 -0.40 -0.55 8.47 7.86 2dkiA1 GLN 50 HA 0.34 0.16 0.50 -0.75 4.36 4.60 2dkiA1 GLN 50 HB2 0.48 -0.02 0.05 -0.04 2.15 2.63 2dkiA1 GLN 50 HB3 0.19 0.07 0.14 -0.04 2.02 2.39 2dkiA1 GLN 50 HG2 0.28 -0.20 -0.11 -0.04 2.40 2.33 2dkiA1 GLN 50 HG3 0.31 0.04 -0.44 -0.04 2.39 2.25 2dkiA1 GLN 50 HE21 0.09 0.12 -0.26 -0.04 6.97 6.88 2dkiA1 GLN 50 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.56 2dkiA1 LEU 51 H 0.05 0.50 -0.06 -0.55 8.37 8.31 2dkiA1 LEU 51 HA 0.21 0.06 0.39 -0.75 4.35 4.26 2dkiA1 LEU 51 HB2 0.05 0.04 -0.01 -0.04 1.64 1.67 2dkiA1 LEU 51 HB3 0.13 -0.01 -0.01 -0.04 1.64 1.71 2dkiA1 LEU 51 HG 0.07 0.14 -0.00 -0.04 1.64 1.81 2dkiA1 LEU 51 HD13 0.02 -0.04 -0.18 -0.04 0.93 0.69 2dkiA1 LEU 51 HD23 0.17 0.00 -0.10 -0.04 0.89 0.92 2dkiA1 ALA 52 H -0.04 0.36 -0.47 -0.55 8.40 7.70 2dkiA1 ALA 52 HA -0.02 0.04 0.34 -0.75 4.34 3.95 2dkiA1 ALA 52 HB3 -0.03 0.04 0.06 -0.04 1.41 1.45 2dkiA1 ALA 53 H -0.37 0.32 -0.60 -0.55 8.40 7.20 2dkiA1 ALA 53 HA -0.16 0.05 0.58 -0.75 4.34 4.07 2dkiA1 ALA 53 HB3 -0.51 0.03 0.12 -0.04 1.41 1.02 2dkiA1 PHE 54 H -0.24 0.45 -0.47 -0.55 8.34 7.52 2dkiA1 PHE 54 HA 0.03 0.19 0.89 -0.75 4.62 4.98 2dkiA1 PHE 54 HB2 0.03 0.01 0.23 -0.04 3.15 3.38 2dkiA1 PHE 54 HB3 0.03 -0.05 0.07 -0.04 3.06 3.07 2dkiA1 PHE 54 HD2 0.04 0.01 -0.06 -0.04 7.28 7.23 2dkiA1 PHE 54 HE2 0.05 0.05 -0.21 -0.04 7.38 7.23 2dkiA1 PHE 54 HZ 0.06 -0.12 -0.31 -0.04 7.32 6.91 2dkiA1 PRO 55 HA 0.06 0.17 0.32 -0.51 4.44 4.48 2dkiA1 PRO 55 HB2 0.05 -0.06 -0.12 -0.04 2.28 2.10 2dkiA1 PRO 55 HB3 0.04 0.04 -0.19 -0.04 2.02 1.87 2dkiA1 PRO 55 HG2 0.07 -0.03 -0.04 -0.04 2.03 2.00 2dkiA1 PRO 55 HG3 0.05 0.03 0.02 -0.04 2.03 2.09 2dkiA1 PRO 55 HD2 0.13 0.13 0.19 -0.04 3.68 4.09 2dkiA1 PRO 55 HD3 0.05 0.21 -0.15 -0.04 3.65 3.71 2dkiA1 ASP 56 H 0.12 0.05 -0.55 -0.55 8.40 7.47 2dkiA1 ASP 56 HA 0.06 0.15 0.50 -0.75 4.63 4.58 2dkiA1 ASP 56 HB2 0.04 -0.01 0.08 -0.04 2.71 2.79 2dkiA1 ASP 56 HB3 0.06 -0.04 0.02 -0.04 2.70 2.69 2dkiA1 ILE 57 H 0.12 0.54 -0.22 -0.55 8.25 8.15 2dkiA1 ILE 57 HA 0.07 0.08 0.82 -0.75 4.18 4.40 2dkiA1 ILE 57 HB 0.17 0.21 0.12 -0.04 1.89 2.34 2dkiA1 ILE 57 HG12 0.04 0.02 -0.11 -0.04 1.49 1.40 2dkiA1 ILE 57 HG13 0.08 -0.07 -0.15 -0.04 1.21 1.03 2dkiA1 ILE 57 HG23 0.09 -0.05 -0.22 -0.04 0.93 0.71 2dkiA1 ILE 57 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 2dkiA1 ARG 58 H 0.08 0.08 0.15 -0.55 8.46 8.21 2dkiA1 ARG 58 HA 0.06 0.28 0.72 -0.75 4.34 4.64 2dkiA1 ARG 58 HB2 0.07 0.05 0.19 -0.04 1.90 2.17 2dkiA1 ARG 58 HB3 0.07 -0.35 0.29 -0.04 1.80 1.76 2dkiA1 ARG 58 HG2 0.02 0.01 0.09 -0.04 1.67 1.75 2dkiA1 ARG 58 HG3 0.03 0.02 0.02 -0.04 1.67 1.70 2dkiA1 ARG 58 HD2 0.03 0.03 0.06 -0.04 3.22 3.30 2dkiA1 ARG 58 HD3 0.04 0.12 0.00 -0.04 3.22 3.35 2dkiA1 THR 59 H 0.06 0.39 0.17 -0.55 8.28 8.34 2dkiA1 THR 59 HA 0.05 0.17 1.12 -0.75 4.39 4.98 2dkiA1 THR 59 HB 0.04 0.10 -0.01 -0.04 4.32 4.41 2dkiA1 THR 59 HG23 0.02 -0.04 -0.30 -0.04 1.22 0.87 2dkiA1 CYS 60 H 0.03 0.69 0.34 -0.55 8.50 9.02 2dkiA1 CYS 60 HA 0.08 0.24 0.92 -0.75 4.58 5.06 2dkiA1 CYS 60 HB2 0.01 0.08 -0.11 -0.04 2.97 2.91 2dkiA1 CYS 60 HB3 -0.00 -0.05 0.08 -0.04 2.97 2.95 2dkiA1 ILE 61 H 0.05 0.32 0.09 -0.55 8.25 8.15 2dkiA1 ILE 61 HA -0.01 0.25 1.09 -0.75 4.18 4.76 2dkiA1 ILE 61 HB -0.04 0.02 -0.16 -0.04 1.89 1.68 2dkiA1 ILE 61 HG12 -0.08 -0.05 -0.43 -0.04 1.49 0.89 2dkiA1 ILE 61 HG13 -0.05 -0.01 -0.18 -0.04 1.21 0.93 2dkiA1 ILE 61 HG23 -0.09 0.00 -0.13 -0.04 0.93 0.68 2dkiA1 ILE 61 HD13 -0.10 0.03 -0.30 -0.04 0.88 0.47 2dkiA1 VAL 62 H -0.02 0.60 0.32 -0.55 8.24 8.59 2dkiA1 VAL 62 HA -0.03 0.38 1.06 -0.75 4.13 4.78 2dkiA1 VAL 62 HB -0.01 0.03 -0.02 -0.04 2.12 2.08 2dkiA1 VAL 62 HG13 -0.02 0.03 -0.19 -0.04 0.97 0.75 2dkiA1 VAL 62 HG23 -0.01 -0.02 -0.06 -0.04 0.95 0.82 2dkiA1 GLU 63 H -0.02 0.67 0.26 -0.55 8.60 8.96 2dkiA1 GLU 63 HA 0.02 -0.09 0.79 -0.75 4.29 4.26 2dkiA1 GLU 63 HB2 -0.01 -0.07 -0.09 -0.04 2.09 1.88 2dkiA1 GLU 63 HB3 -0.04 0.15 -0.07 -0.04 1.99 1.99 2dkiA1 GLU 63 HG2 0.24 0.11 -0.05 -0.04 2.34 2.60 2dkiA1 GLU 63 HG3 0.22 0.11 -0.18 -0.04 2.34 2.44 2dkiA1 GLN 64 H 0.05 0.03 0.20 -0.55 8.47 8.20 2dkiA1 GLN 64 HA 0.05 0.02 0.42 -0.75 4.36 4.11 2dkiA1 GLN 64 HB2 0.03 0.03 -0.05 -0.04 2.15 2.13 2dkiA1 GLN 64 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 2dkiA1 GLN 64 HG2 0.04 -0.14 0.13 -0.04 2.40 2.39 2dkiA1 GLN 64 HG3 0.04 0.02 -0.13 -0.04 2.39 2.27 2dkiA1 GLN 64 HE21 0.02 0.06 0.00 -0.04 6.97 7.01 2dkiA1 GLN 64 HE22 0.03 -0.07 0.02 -0.04 7.69 7.63 2dkiA1 LYS 65 H 0.09 -0.05 -0.05 -0.55 8.42 7.86 2dkiA1 LYS 65 HA 0.04 0.09 0.45 -0.75 4.32 4.14 2dkiA1 LYS 65 HB2 0.11 0.01 0.05 -0.04 1.87 2.00 2dkiA1 LYS 65 HB3 0.02 0.07 0.08 -0.04 1.79 1.92 2dkiA1 LYS 65 HG2 0.04 0.06 0.05 -0.04 1.46 1.57 2dkiA1 LYS 65 HG3 0.06 -0.11 0.08 -0.04 1.46 1.45 2dkiA1 LYS 65 HD2 0.08 -0.00 0.02 -0.04 1.69 1.74 2dkiA1 LYS 65 HD3 0.04 0.06 0.02 -0.04 1.68 1.75 2dkiA1 LYS 65 HE2 0.04 0.05 0.02 -0.04 2.99 3.06 2dkiA1 LYS 65 HE3 0.05 -0.05 0.02 -0.04 2.99 2.97 2dkiA1 GLU 66 H -0.01 0.13 0.16 -0.55 8.60 8.34 2dkiA1 GLU 66 HA 0.05 0.09 0.54 -0.75 4.29 4.21 2dkiA1 GLU 66 HB2 -0.05 0.02 0.05 -0.04 2.09 2.08 2dkiA1 GLU 66 HB3 -0.02 0.03 0.16 -0.04 1.99 2.12 2dkiA1 GLU 66 HG2 0.03 0.04 -0.01 -0.04 2.34 2.36 2dkiA1 GLU 66 HG3 0.01 -0.03 0.10 -0.04 2.34 2.38 2dkiA1 GLY 67 H -0.24 0.12 -0.34 -0.55 8.43 7.43 2dkiA1 GLY 67 HA2 -1.67 0.12 0.29 -0.51 4.01 2.24 2dkiA1 GLY 67 HA3 -0.47 0.12 0.33 -0.51 4.01 3.48 2dkiA1 PRO 68 HA 0.04 -0.02 0.47 -0.51 4.44 4.42 2dkiA1 PRO 68 HB2 -0.02 0.12 -0.03 -0.04 2.28 2.32 2dkiA1 PRO 68 HB3 0.04 0.05 0.06 -0.04 2.02 2.13 2dkiA1 PRO 68 HG2 -0.10 0.01 0.01 -0.04 2.03 1.91 2dkiA1 PRO 68 HG3 -0.08 0.09 0.03 -0.04 2.03 2.04 2dkiA1 PRO 68 HD2 -0.29 0.10 0.17 -0.04 3.68 3.62 2dkiA1 PRO 68 HD3 -0.35 0.18 0.14 -0.04 3.65 3.58 2dkiA1 MET 69 H 0.07 0.07 0.16 -0.55 8.47 8.22 2dkiA1 MET 69 HA -0.04 0.14 0.56 -0.75 4.52 4.43 2dkiA1 MET 69 HB2 -0.06 -0.05 0.03 -0.04 2.15 2.03 2dkiA1 MET 69 HB3 0.01 0.04 0.09 -0.04 2.03 2.13 2dkiA1 MET 69 HG2 0.09 0.07 0.04 -0.04 2.63 2.79 2dkiA1 MET 69 HG3 -0.15 -0.01 -0.23 -0.04 2.56 2.13 2dkiA1 MET 69 HE3 0.06 0.02 0.02 -0.04 2.10 2.16 2dkiA1 GLU 70 H -0.06 0.09 0.17 -0.55 8.60 8.25 2dkiA1 GLU 70 HA -0.08 0.24 0.84 -0.75 4.29 4.54 2dkiA1 GLU 70 HB2 -0.04 -0.01 0.06 -0.04 2.09 2.06 2dkiA1 GLU 70 HB3 -0.05 0.02 0.05 -0.04 1.99 1.96 2dkiA1 GLU 70 HG2 -0.06 0.05 -0.06 -0.04 2.34 2.22 2dkiA1 GLU 70 HG3 -0.05 0.06 -0.21 -0.04 2.34 2.10 2dkiA1 LEU 71 H -0.11 0.05 0.02 -0.55 8.37 7.79 2dkiA1 LEU 71 HA -0.21 0.06 0.70 -0.75 4.35 4.15 2dkiA1 LEU 71 HB2 -0.08 0.05 -0.25 -0.04 1.64 1.32 2dkiA1 LEU 71 HB3 -0.12 -0.00 0.12 -0.04 1.64 1.60 2dkiA1 LEU 71 HG -0.17 -0.00 0.04 -0.04 1.64 1.46 2dkiA1 LEU 71 HD13 0.06 0.02 -0.08 -0.04 0.93 0.89 2dkiA1 LEU 71 HD23 -0.67 0.02 -0.21 -0.04 0.89 -0.02 2dkiA1 GLY 72 H -0.32 0.00 0.08 -0.55 8.43 7.64 2dkiA1 GLY 72 HA2 -0.30 0.23 0.82 -0.51 4.01 4.25 2dkiA1 GLY 72 HA3 -0.30 -0.07 0.32 -0.51 4.01 3.44 2dkiA1 GLN 73 H -0.24 0.07 0.17 -0.55 8.47 7.93 2dkiA1 GLN 73 HA -0.90 0.22 0.55 -0.75 4.36 3.48 2dkiA1 GLN 73 HB2 -0.05 0.02 -0.03 -0.04 2.15 2.04 2dkiA1 GLN 73 HB3 0.18 0.07 0.04 -0.04 2.02 2.27 2dkiA1 GLN 73 HG2 -0.07 -0.10 0.11 -0.04 2.40 2.31 2dkiA1 GLN 73 HG3 0.02 0.04 0.03 -0.04 2.39 2.44 2dkiA1 GLN 73 HE21 0.10 0.07 0.06 -0.04 6.97 7.15 2dkiA1 GLN 73 HE22 0.26 0.06 0.02 -0.04 7.69 7.99 2dkiA1 ALA 74 H -0.15 -0.04 0.03 -0.55 8.40 7.69 2dkiA1 ALA 74 HA -0.07 0.17 0.69 -0.75 4.34 4.38 2dkiA1 ALA 74 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.43 2dkiA1 ASP 75 H 0.01 -0.07 0.21 -0.55 8.40 8.01 2dkiA1 ASP 75 HA -0.03 0.26 0.54 -0.75 4.63 4.65 2dkiA1 ASP 75 HB2 -0.01 -0.04 -0.11 -0.04 2.71 2.50 2dkiA1 ASP 75 HB3 -0.08 0.05 -0.32 -0.04 2.70 2.32 2dkiA1 GLY 76 H 0.05 -0.17 0.18 -0.55 8.43 7.95 2dkiA1 GLY 76 HA2 0.13 0.25 0.64 -0.51 4.01 4.51 2dkiA1 GLY 76 HA3 0.12 0.04 0.31 -0.51 4.01 3.97 2dkiA1 ILE 77 H 0.14 0.92 0.39 -0.55 8.25 9.15 2dkiA1 ILE 77 HA -0.00 0.02 0.96 -0.75 4.18 4.40 2dkiA1 ILE 77 HB 0.05 0.07 0.10 -0.04 1.89 2.06 2dkiA1 ILE 77 HG12 0.12 -0.05 -0.21 -0.04 1.49 1.31 2dkiA1 ILE 77 HG13 0.08 0.03 -0.34 -0.04 1.21 0.93 2dkiA1 ILE 77 HG23 -0.08 0.01 -0.19 -0.04 0.93 0.63 2dkiA1 ILE 77 HD13 0.19 -0.00 -0.18 -0.04 0.88 0.85 2dkiA1 ALA 78 H -0.09 0.08 0.10 -0.55 8.40 7.94 2dkiA1 ALA 78 HA -0.23 0.13 0.51 -0.75 4.34 3.99 2dkiA1 ALA 78 HB3 -0.14 0.04 0.08 -0.04 1.41 1.35 2dkiA1 CYS 79 H -0.13 0.19 0.18 -0.55 8.50 8.18 2dkiA1 CYS 79 HA -0.07 0.16 0.17 -0.75 4.58 4.09 2dkiA1 CYS 79 HB2 -0.08 0.05 0.12 -0.04 2.97 3.03 2dkiA1 CYS 79 HB3 -0.02 0.00 -0.07 -0.04 2.97 2.83 2dkiA1 ARG 80 H -0.09 0.67 0.01 -0.55 8.46 8.50 2dkiA1 ARG 80 HA -0.07 0.06 0.37 -0.75 4.34 3.95 2dkiA1 ARG 80 HB2 -0.04 0.06 -0.12 -0.04 1.90 1.75 2dkiA1 ARG 80 HB3 -0.03 -0.10 0.04 -0.04 1.80 1.67 2dkiA1 ARG 80 HG2 -0.05 -0.05 0.03 -0.04 1.67 1.57 2dkiA1 ARG 80 HG3 0.01 0.30 0.04 -0.04 1.67 1.98 2dkiA1 ARG 80 HD2 0.08 -0.03 -0.08 -0.04 3.22 3.16 2dkiA1 ARG 80 HD3 -0.03 -0.11 -0.37 -0.04 3.22 2.67 2dkiA1 THR 81 H -0.18 0.11 -0.45 -0.55 8.28 7.21 2dkiA1 THR 81 HA -0.32 0.06 0.36 -0.75 4.39 3.73 2dkiA1 THR 81 HB -0.33 0.21 0.04 -0.04 4.32 4.20 2dkiA1 THR 81 HG23 -0.80 -0.01 -0.11 -0.04 1.22 0.25 2dkiA1 MET 82 H -0.34 0.57 -0.22 -0.55 8.47 7.93 2dkiA1 MET 82 HA -0.55 -0.04 0.37 -0.75 4.52 3.54 2dkiA1 MET 82 HB2 -0.27 0.22 0.10 -0.04 2.15 2.16 2dkiA1 MET 82 HB3 -0.83 -0.07 -0.06 -0.04 2.03 1.03 2dkiA1 MET 82 HG2 -0.22 0.05 -0.16 -0.04 2.63 2.26 2dkiA1 MET 82 HG3 -0.19 0.21 -0.07 -0.04 2.56 2.47 2dkiA1 MET 82 HE3 -0.27 0.01 -0.04 -0.04 2.10 1.76 2dkiA1 GLU 83 H -0.25 0.47 -0.27 -0.55 8.60 8.01 2dkiA1 GLU 83 HA -0.12 -0.02 0.38 -0.75 4.29 3.78 2dkiA1 GLU 83 HB2 -0.06 0.23 0.16 -0.04 2.09 2.38 2dkiA1 GLU 83 HB3 0.05 0.02 0.02 -0.04 1.99 2.04 2dkiA1 GLU 83 HG2 0.34 -0.11 0.00 -0.04 2.34 2.53 2dkiA1 GLU 83 HG3 0.09 0.20 0.02 -0.04 2.34 2.62 2dkiA1 MET 84 H -0.28 0.39 -0.25 -0.55 8.47 7.78 2dkiA1 MET 84 HA -0.23 0.12 0.41 -0.75 4.52 4.07 2dkiA1 MET 84 HB2 -0.28 0.04 0.05 -0.04 2.15 1.92 2dkiA1 MET 84 HB3 -0.34 0.09 0.12 -0.04 2.03 1.86 2dkiA1 MET 84 HG2 -0.02 -0.03 -0.30 -0.04 2.63 2.25 2dkiA1 MET 84 HG3 -1.13 0.05 -0.02 -0.04 2.56 1.42 2dkiA1 MET 84 HE3 0.09 -0.03 -0.09 -0.04 2.10 2.03 2dkiA1 PHE 85 H -0.40 0.52 -0.17 -0.55 8.34 7.73 2dkiA1 PHE 85 HA -0.67 0.05 0.35 -0.75 4.62 3.59 2dkiA1 PHE 85 HB2 -0.51 0.15 0.12 -0.04 3.15 2.86 2dkiA1 PHE 85 HB3 -0.81 -0.14 -0.19 -0.04 3.06 1.88 2dkiA1 PHE 85 HD2 -0.24 0.00 -0.12 -0.04 7.28 6.88 2dkiA1 PHE 85 HE2 -0.02 -0.03 -0.11 -0.04 7.38 7.17 2dkiA1 PHE 85 HZ -0.02 -0.10 -0.10 -0.04 7.32 7.07 2dkiA1 GLU 86 H -0.37 0.57 -0.35 -0.55 8.60 7.90 2dkiA1 GLU 86 HA -0.23 -0.23 0.45 -0.75 4.29 3.52 2dkiA1 GLU 86 HB2 -0.33 -0.09 0.08 -0.04 2.09 1.71 2dkiA1 GLU 86 HB3 -0.24 0.38 0.19 -0.04 1.99 2.27 2dkiA1 GLU 86 HG2 -1.16 -0.06 -0.04 -0.04 2.34 1.04 2dkiA1 GLU 86 HG3 -0.36 0.15 -0.25 -0.04 2.34 1.84 2dkiA1 ALA 87 H -0.20 0.33 -0.27 -0.55 8.40 7.72 2dkiA1 ALA 87 HA -0.13 0.13 0.49 -0.75 4.34 4.08 2dkiA1 ALA 87 HB3 -0.18 0.03 0.12 -0.04 1.41 1.35 2dkiA1 PHE 88 H -0.14 0.26 -0.42 -0.55 8.34 7.48 2dkiA1 PHE 88 HA -0.01 0.19 0.74 -0.75 4.62 4.79 2dkiA1 PHE 88 HB2 -0.45 -0.06 0.09 -0.04 3.15 2.69 2dkiA1 PHE 88 HB3 0.16 -0.03 0.12 -0.04 3.06 3.28 2dkiA1 PHE 88 HD2 0.04 0.05 -0.06 -0.04 7.28 7.28 2dkiA1 PHE 88 HE2 -0.08 0.05 -0.22 -0.04 7.38 7.09 2dkiA1 PHE 88 HZ 0.14 -0.02 -0.07 -0.04 7.32 7.32 2dkiA1 GLU 89 H -0.11 0.42 -0.56 -0.55 8.60 7.80 2dkiA1 GLU 89 HA -0.05 0.04 0.37 -0.75 4.29 3.89 2dkiA1 GLU 89 HB2 0.08 0.13 0.06 -0.04 2.09 2.32 2dkiA1 GLU 89 HB3 0.04 -0.09 0.17 -0.04 1.99 2.07 2dkiA1 GLU 89 HG2 -0.01 0.12 -0.10 -0.04 2.34 2.32 2dkiA1 GLU 89 HG3 0.03 0.06 -0.36 -0.04 2.34 2.03 2dkiA1 PHE 90 H -0.45 0.45 -0.16 -0.55 8.34 7.62 2dkiA1 PHE 90 HA -0.09 0.17 0.79 -0.75 4.62 4.72 2dkiA1 PHE 90 HB2 -0.35 -0.12 0.14 -0.04 3.15 2.77 2dkiA1 PHE 90 HB3 -0.08 0.22 -0.12 -0.04 3.06 3.03 2dkiA1 PHE 90 HD2 -0.46 0.08 -0.15 -0.04 7.28 6.71 2dkiA1 PHE 90 HE2 -1.19 -0.00 -0.10 -0.04 7.38 6.05 2dkiA1 PHE 90 HZ -1.53 -0.04 -0.09 -0.04 7.32 5.62 2dkiA1 ALA 91 H -0.22 0.27 -0.16 -0.55 8.40 7.75 2dkiA1 ALA 91 HA -0.15 0.06 0.33 -0.75 4.34 3.83 2dkiA1 ALA 91 HB3 -0.39 0.03 -0.10 -0.04 1.41 0.91 2dkiA1 ASP 92 H 0.01 0.14 -0.27 -0.55 8.40 7.73 2dkiA1 ASP 92 HA 0.13 0.09 0.31 -0.75 4.63 4.41 2dkiA1 ASP 92 HB2 0.08 0.05 -0.08 -0.04 2.71 2.71 2dkiA1 ASP 92 HB3 0.09 0.06 0.02 -0.04 2.70 2.83 2dkiA1 SER 93 H 0.03 0.14 -0.30 -0.55 8.46 7.79 2dkiA1 SER 93 HA 0.07 0.06 0.33 -0.75 4.49 4.19 2dkiA1 SER 93 HB2 0.08 0.03 0.06 -0.04 3.95 4.08 2dkiA1 SER 93 HB3 -0.08 0.14 0.05 -0.04 3.93 4.00 2dkiA1 ILE 94 H -0.07 0.37 -0.31 -0.55 8.25 7.70 2dkiA1 ILE 94 HA 0.01 -0.02 0.32 -0.75 4.18 3.74 2dkiA1 ILE 94 HB 0.01 0.15 0.07 -0.04 1.89 2.08 2dkiA1 ILE 94 HG12 -0.19 0.30 0.04 -0.04 1.49 1.61 2dkiA1 ILE 94 HG13 -0.08 -0.05 -0.07 -0.04 1.21 0.97 2dkiA1 ILE 94 HG23 0.08 -0.02 -0.20 -0.04 0.93 0.75 2dkiA1 ILE 94 HD13 -0.22 -0.03 -0.12 -0.04 0.88 0.47 2dkiA1 LEU 95 H 0.08 0.53 -0.27 -0.55 8.37 8.16 2dkiA1 LEU 95 HA 0.20 -0.01 0.33 -0.75 4.35 4.11 2dkiA1 LEU 95 HB2 0.21 0.17 0.13 -0.04 1.64 2.11 2dkiA1 LEU 95 HB3 0.46 -0.04 -0.04 -0.04 1.64 1.98 2dkiA1 LEU 95 HG 0.08 0.12 -0.02 -0.04 1.64 1.78 2dkiA1 LEU 95 HD13 0.33 -0.02 -0.06 -0.04 0.93 1.13 2dkiA1 LEU 95 HD23 -0.29 -0.02 -0.05 -0.04 0.89 0.48 2dkiA1 LYS 96 H 0.14 0.34 -0.25 -0.55 8.42 8.10 2dkiA1 LYS 96 HA 0.13 0.08 0.54 -0.75 4.32 4.32 2dkiA1 LYS 96 HB2 0.10 -0.01 0.05 -0.04 1.87 1.97 2dkiA1 LYS 96 HB3 0.08 0.06 0.08 -0.04 1.79 1.97 2dkiA1 LYS 96 HG2 0.04 0.01 -0.05 -0.04 1.46 1.42 2dkiA1 LYS 96 HG3 0.04 -0.03 0.05 -0.04 1.46 1.48 2dkiA1 LYS 96 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.65 2dkiA1 LYS 96 HD3 0.05 0.00 -0.05 -0.04 1.68 1.64 2dkiA1 LYS 96 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 2dkiA1 LYS 96 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2dkiA1 GLU 97 H 0.11 0.26 -0.22 -0.55 8.60 8.20 2dkiA1 GLU 97 HA 0.05 0.15 0.89 -0.75 4.29 4.63 2dkiA1 GLU 97 HB2 0.06 -0.01 0.00 -0.04 2.09 2.10 2dkiA1 GLU 97 HB3 0.07 0.04 0.09 -0.04 1.99 2.14 2dkiA1 GLU 97 HG2 0.03 -0.07 -0.18 -0.04 2.34 2.08 2dkiA1 GLU 97 HG3 0.02 -0.01 0.04 -0.04 2.34 2.36 2dkiA1 ALA 98 H 0.13 0.63 0.08 -0.55 8.40 8.70 2dkiA1 ALA 98 HA 0.07 -0.01 0.51 -0.75 4.34 4.16 2dkiA1 ALA 98 HB3 0.09 -0.05 -0.09 -0.04 1.41 1.32 2dkiA1 CYS 99 H 0.08 0.52 0.30 -0.55 8.50 8.85 2dkiA1 CYS 99 HA 0.11 0.14 0.80 -0.75 4.58 4.88 2dkiA1 CYS 99 HB2 0.02 -0.07 -0.37 -0.04 2.97 2.50 2dkiA1 CYS 99 HB3 0.02 0.01 0.02 -0.04 2.97 2.98 2dkiA1 TRP 100 H 0.39 0.17 0.11 -0.55 7.97 8.10 2dkiA1 TRP 100 HA -0.04 0.10 0.48 -0.75 4.62 4.41 2dkiA1 TRP 100 HB2 -0.03 -0.03 0.07 -0.04 3.23 3.20 2dkiA1 TRP 100 HB3 -0.01 -0.02 -0.04 -0.04 3.23 3.13 2dkiA1 TRP 100 HD1 -0.00 -0.04 -0.23 -0.04 7.22 6.90 2dkiA1 TRP 100 HE1 0.03 0.50 0.11 -0.04 10.20 10.80 2dkiA1 TRP 100 HE3 0.02 -0.04 -0.05 -0.04 7.59 7.48 2dkiA1 TRP 100 HZ2 0.05 0.00 -0.04 -0.04 7.44 7.42 2dkiA1 TRP 100 HZ3 0.02 -0.02 -0.03 -0.04 7.13 7.06 2dkiA1 TRP 100 HH2 0.03 -0.01 -0.02 -0.04 7.19 7.14 2dkiA1 ILE 101 H 0.02 0.60 0.24 -0.55 8.25 8.55 2dkiA1 ILE 101 HA 0.04 0.16 0.91 -0.75 4.18 4.54 2dkiA1 ILE 101 HB -0.28 -0.02 0.14 -0.04 1.89 1.70 2dkiA1 ILE 101 HG12 -0.30 0.03 -0.24 -0.04 1.49 0.94 2dkiA1 ILE 101 HG13 -0.57 -0.08 -0.13 -0.04 1.21 0.39 2dkiA1 ILE 101 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.79 2dkiA1 ILE 101 HD13 -0.06 0.05 -0.07 -0.04 0.88 0.77 2dkiA1 ASN 102 H 0.14 0.19 0.10 -0.55 8.53 8.41 2dkiA1 ASN 102 HA 0.15 0.13 0.81 -0.75 4.76 5.10 2dkiA1 ASN 102 HB2 0.17 0.00 0.11 -0.04 2.88 3.12 2dkiA1 ASN 102 HB3 0.16 -0.01 0.06 -0.04 2.79 2.96 2dkiA1 ASN 102 HD21 0.10 0.03 -0.06 -0.04 7.03 7.06 2dkiA1 ASN 102 HD22 0.06 0.03 0.01 -0.04 7.74 7.80 2dkiA1 ASP 103 H 0.26 0.14 0.23 -0.55 8.40 8.48 2dkiA1 ASP 103 HA 0.15 0.21 1.11 -0.75 4.63 5.35 2dkiA1 ASP 103 HB2 0.30 -0.04 0.03 -0.04 2.71 2.96 2dkiA1 ASP 103 HB3 0.01 0.03 -0.02 -0.04 2.70 2.67 2dkiA1 VAL 104 H 0.12 0.53 0.31 -0.55 8.24 8.64 2dkiA1 VAL 104 HA 0.03 0.41 1.00 -0.75 4.13 4.81 2dkiA1 VAL 104 HB 0.12 -0.06 0.07 -0.04 2.12 2.20 2dkiA1 VAL 104 HG13 -0.31 0.01 -0.17 -0.04 0.97 0.47 2dkiA1 VAL 104 HG23 0.10 -0.01 -0.19 -0.04 0.95 0.81 2dkiA1 THR 105 H -0.05 0.50 0.32 -0.55 8.28 8.50 2dkiA1 THR 105 HA 0.08 0.21 1.13 -0.75 4.39 5.06 2dkiA1 THR 105 HB 0.15 0.06 0.14 -0.04 4.32 4.63 2dkiA1 THR 105 HG23 -0.28 -0.02 -0.05 -0.04 1.22 0.83 2dkiA1 PHE 106 H 0.36 0.53 0.31 -0.55 8.34 8.98 2dkiA1 PHE 106 HA 0.28 0.30 1.06 -0.75 4.62 5.50 2dkiA1 PHE 106 HB2 0.08 -0.12 0.08 -0.04 3.15 3.15 2dkiA1 PHE 106 HB3 0.13 0.08 0.03 -0.04 3.06 3.25 2dkiA1 PHE 106 HD2 0.13 -0.00 -0.21 -0.04 7.28 7.15 2dkiA1 PHE 106 HE2 0.26 0.01 -0.12 -0.04 7.38 7.48 2dkiA1 PHE 106 HZ 0.54 0.03 -0.12 -0.04 7.32 7.72 2dkiA1 TRP 107 H 0.46 0.73 0.44 -0.55 7.97 9.05 2dkiA1 TRP 107 HA 0.07 0.11 1.17 -0.75 4.62 5.22 2dkiA1 TRP 107 HB2 0.15 -0.02 0.06 -0.04 3.23 3.38 2dkiA1 TRP 107 HB3 0.13 0.09 -0.05 -0.04 3.23 3.36 2dkiA1 TRP 107 HD1 0.14 -0.04 -0.60 -0.04 7.22 6.68 2dkiA1 TRP 107 HE1 -0.05 -0.01 -0.14 -0.04 10.20 9.96 2dkiA1 TRP 107 HE3 0.27 0.07 -0.43 -0.04 7.59 7.46 2dkiA1 TRP 107 HZ2 -0.38 -0.02 -0.06 -0.04 7.44 6.94 2dkiA1 TRP 107 HZ3 0.42 0.19 -0.13 -0.04 7.13 7.57 2dkiA1 TRP 107 HH2 -0.21 0.03 0.01 -0.04 7.19 6.97 2dkiA1 LYS 108 H -0.26 0.44 0.34 -0.55 8.42 8.39 2dkiA1 LYS 108 HA 0.01 0.40 0.97 -0.75 4.32 4.94 2dkiA1 LYS 108 HB2 -1.27 -0.00 0.04 -0.04 1.87 0.60 2dkiA1 LYS 108 HB3 -0.14 0.05 0.18 -0.04 1.79 1.84 2dkiA1 LYS 108 HG2 0.04 0.05 -0.03 -0.04 1.46 1.47 2dkiA1 LYS 108 HG3 -0.01 -0.16 -0.44 -0.04 1.46 0.80 2dkiA1 LYS 108 HD2 0.48 0.00 -0.04 -0.04 1.69 2.09 2dkiA1 LYS 108 HD3 0.10 0.02 -0.01 -0.04 1.68 1.75 2dkiA1 LYS 108 HE2 0.08 0.01 -0.06 -0.04 2.99 2.97 2dkiA1 LYS 108 HE3 0.11 -0.05 -0.11 -0.04 2.99 2.89 2dkiA1 PRO 109 HA 0.07 0.17 0.62 -0.51 4.44 4.79 2dkiA1 PRO 109 HB2 0.05 0.01 0.01 -0.04 2.28 2.31 2dkiA1 PRO 109 HB3 0.05 -0.01 0.11 -0.04 2.02 2.13 2dkiA1 PRO 109 HG2 0.03 0.00 0.01 -0.04 2.03 2.03 2dkiA1 PRO 109 HG3 0.04 -0.09 0.10 -0.04 2.03 2.04 2dkiA1 PRO 109 HD2 0.01 0.05 0.19 -0.04 3.68 3.88 2dkiA1 PRO 109 HD3 0.01 0.27 0.18 -0.04 3.65 4.08 2dkiA1 ASP 110 H 0.10 0.95 0.48 -0.55 8.40 9.38 2dkiA1 ASP 110 HA 0.15 0.06 0.54 -0.75 4.63 4.64 2dkiA1 ASP 110 HB2 0.12 0.07 -0.08 -0.04 2.71 2.78 2dkiA1 ASP 110 HB3 0.09 0.07 0.18 -0.04 2.70 3.00 2dkiA1 PRO 111 HA 0.05 0.09 0.39 -0.51 4.44 4.47 2dkiA1 PRO 111 HB2 0.03 -0.05 0.08 -0.04 2.28 2.30 2dkiA1 PRO 111 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 2dkiA1 PRO 111 HG2 0.02 0.00 0.10 -0.04 2.03 2.11 2dkiA1 PRO 111 HG3 0.09 0.09 0.10 -0.04 2.03 2.27 2dkiA1 PRO 111 HD2 0.09 0.00 0.23 -0.04 3.68 3.96 2dkiA1 PRO 111 HD3 0.25 0.31 0.34 -0.04 3.65 4.52 2dkiA1 GLY 112 H 0.04 0.05 -0.14 -0.55 8.43 7.84 2dkiA1 GLY 112 HA2 0.02 0.14 0.62 -0.51 4.01 4.29 2dkiA1 GLY 112 HA3 0.02 -0.03 0.25 -0.51 4.01 3.74 2dkiA1 GLN 113 H 0.05 0.01 -0.33 -0.55 8.47 7.66 2dkiA1 GLN 113 HA 0.04 0.19 0.82 -0.75 4.36 4.65 2dkiA1 GLN 113 HB2 0.07 -0.12 0.05 -0.04 2.15 2.11 2dkiA1 GLN 113 HB3 0.07 0.03 -0.07 -0.04 2.02 2.01 2dkiA1 GLN 113 HG2 0.05 -0.00 -0.03 -0.04 2.40 2.38 2dkiA1 GLN 113 HG3 0.04 0.07 0.01 -0.04 2.39 2.47 2dkiA1 GLN 113 HE21 0.03 -0.04 -0.05 -0.04 6.97 6.87 2dkiA1 GLN 113 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 2dkiA1 PRO 114 HA 0.03 0.03 0.54 -0.51 4.44 4.53 2dkiA1 PRO 114 HB2 0.01 0.00 0.10 -0.04 2.28 2.36 2dkiA1 PRO 114 HB3 0.01 -0.00 0.06 -0.04 2.02 2.05 2dkiA1 PRO 114 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 2dkiA1 PRO 114 HG3 0.02 0.07 -0.00 -0.04 2.03 2.07 2dkiA1 PRO 114 HD2 0.03 0.05 0.22 -0.04 3.68 3.93 2dkiA1 PRO 114 HD3 0.03 0.40 0.34 -0.04 3.65 4.37 2dkiA1 GLY 115 H 0.03 0.13 0.21 -0.55 8.43 8.25 2dkiA1 GLY 115 HA2 0.02 -0.07 0.36 -0.51 4.01 3.81 2dkiA1 GLY 115 HA3 -0.01 0.01 0.36 -0.51 4.01 3.87 2dkiA1 ARG 116 H 0.08 0.26 -0.17 -0.55 8.46 8.07 2dkiA1 ARG 116 HA 0.17 0.38 0.79 -0.75 4.34 4.93 2dkiA1 ARG 116 HB2 0.10 -0.12 -0.14 -0.04 1.90 1.70 2dkiA1 ARG 116 HB3 0.12 0.04 0.05 -0.04 1.80 1.96 2dkiA1 ARG 116 HG2 0.25 -0.00 -0.12 -0.04 1.67 1.75 2dkiA1 ARG 116 HG3 0.14 0.19 -0.58 -0.04 1.67 1.38 2dkiA1 ARG 116 HD2 0.12 -0.04 -0.05 -0.04 3.22 3.21 2dkiA1 ARG 116 HD3 0.07 -0.05 -0.11 -0.04 3.22 3.09 2dkiA1 ILE 117 H 0.25 0.45 0.26 -0.55 8.25 8.67 2dkiA1 ILE 117 HA 0.21 0.15 1.02 -0.75 4.18 4.81 2dkiA1 ILE 117 HB 0.56 -0.06 -0.02 -0.04 1.89 2.33 2dkiA1 ILE 117 HG12 0.32 0.30 0.08 -0.04 1.49 2.15 2dkiA1 ILE 117 HG13 0.72 -0.14 -0.12 -0.04 1.21 1.62 2dkiA1 ILE 117 HG23 0.17 0.00 -0.21 -0.04 0.93 0.85 2dkiA1 ILE 117 HD13 0.06 0.01 -0.10 -0.04 0.88 0.80 2dkiA1 ALA 118 H 0.19 0.69 0.36 -0.55 8.40 9.08 2dkiA1 ALA 118 HA 0.15 0.09 0.71 -0.75 4.34 4.54 2dkiA1 ALA 118 HB3 0.07 0.01 -0.02 -0.04 1.41 1.43 2dkiA1 ARG 119 H -1.02 0.11 0.16 -0.55 8.46 7.16 2dkiA1 ARG 119 HA -1.69 0.11 0.68 -0.75 4.34 2.68 2dkiA1 ARG 119 HB2 -1.54 -0.03 0.13 -0.04 1.90 0.41 2dkiA1 ARG 119 HB3 -0.57 -0.01 0.14 -0.04 1.80 1.33 2dkiA1 ARG 119 HG2 -0.34 -0.02 -0.03 -0.04 1.67 1.24 2dkiA1 ARG 119 HG3 -0.69 0.01 0.06 -0.04 1.67 1.02 2dkiA1 ARG 119 HD2 -0.18 -0.02 -0.06 -0.04 3.22 2.92 2dkiA1 ARG 119 HD3 -0.11 0.03 -0.03 -0.04 3.22 3.07 2dkiA1 HIS 120 H -0.15 0.66 0.56 -0.55 8.41 8.94 2dkiA1 HIS 120 HA -0.13 0.18 0.97 -0.75 4.63 4.90 2dkiA1 HIS 120 HB2 0.01 -0.01 0.01 -0.04 3.26 3.23 2dkiA1 HIS 120 HB3 -0.05 -0.03 0.00 -0.04 3.20 3.08 2dkiA1 HIS 120 HD2 -0.10 0.06 -0.50 -0.04 6.97 6.39 2dkiA1 HIS 120 HE1 0.00 0.03 0.00 -0.04 7.75 7.74 2dkiA1 GLY 121 H 0.06 0.32 0.35 -0.55 8.43 8.61 2dkiA1 GLY 121 HA2 0.01 0.15 0.59 -0.51 4.01 4.26 2dkiA1 GLY 121 HA3 0.06 0.04 0.35 -0.51 4.01 3.95 2dkiA1 ARG 122 H 0.10 0.29 0.19 -0.55 8.46 8.50 2dkiA1 ARG 122 HA 0.23 0.26 0.87 -0.75 4.34 4.95 2dkiA1 ARG 122 HB2 0.00 0.05 -0.14 -0.04 1.90 1.77 2dkiA1 ARG 122 HB3 0.03 -0.03 0.01 -0.04 1.80 1.78 2dkiA1 ARG 122 HG2 0.05 0.02 -0.29 -0.04 1.67 1.41 2dkiA1 ARG 122 HG3 -0.06 -0.00 -0.05 -0.04 1.67 1.51 2dkiA1 ARG 122 HD2 0.01 -0.02 -0.09 -0.04 3.22 3.08 2dkiA1 ARG 122 HD3 -0.01 -0.01 -0.10 -0.04 3.22 3.05 2dkiA1 VAL 123 H 0.28 0.60 0.35 -0.55 8.24 8.92 2dkiA1 VAL 123 HA 0.18 0.17 0.98 -0.75 4.13 4.70 2dkiA1 VAL 123 HB 0.34 0.07 0.03 -0.04 2.12 2.51 2dkiA1 VAL 123 HG13 0.31 -0.01 -0.17 -0.04 0.97 1.05 2dkiA1 VAL 123 HG23 0.57 0.02 -0.14 -0.04 0.95 1.37 2dkiA1 GLN 124 H 0.14 0.13 0.13 -0.55 8.47 8.33 2dkiA1 GLN 124 HA 0.12 0.13 0.65 -0.75 4.36 4.51 2dkiA1 GLN 124 HB2 0.09 -0.02 0.11 -0.04 2.15 2.29 2dkiA1 GLN 124 HB3 0.09 -0.04 0.09 -0.04 2.02 2.12 2dkiA1 GLN 124 HG2 0.07 0.04 -0.22 -0.04 2.40 2.25 2dkiA1 GLN 124 HG3 0.09 0.06 0.09 -0.04 2.39 2.58 2dkiA1 GLN 124 HE21 0.04 -0.11 0.05 -0.04 6.97 6.91 2dkiA1 GLN 124 HE22 0.04 0.45 0.00 -0.04 7.69 8.14 2dkiA1 ASP 125 H 0.12 0.67 0.26 -0.55 8.40 8.90 2dkiA1 ASP 125 HA 0.12 0.02 0.21 -0.75 4.63 4.22 2dkiA1 ASP 125 HB2 0.12 -0.09 -0.39 -0.04 2.71 2.32 2dkiA1 ASP 125 HB3 0.11 0.13 -0.03 -0.04 2.70 2.88 2dkiA1 THR 126 H 0.07 0.16 -0.10 -0.55 8.28 7.86 2dkiA1 THR 126 HA -0.01 0.17 0.97 -0.75 4.39 4.77 2dkiA1 THR 126 HB 0.03 -0.03 0.14 -0.04 4.32 4.43 2dkiA1 THR 126 HG23 -0.02 0.06 -0.09 -0.04 1.22 1.12 2dkiA1 GLU 127 H -0.03 0.15 0.04 -0.55 8.60 8.21 2dkiA1 GLU 127 HA 0.02 -0.01 0.34 -0.75 4.29 3.88 2dkiA1 GLU 127 HB2 -0.02 0.02 0.06 -0.04 2.09 2.12 2dkiA1 GLU 127 HB3 -0.02 0.02 0.10 -0.04 1.99 2.05 2dkiA1 GLU 127 HG2 -0.07 -0.03 0.05 -0.04 2.34 2.25 2dkiA1 GLU 127 HG3 -0.06 0.02 -0.13 -0.04 2.34 2.13 2dkiA1 ASP 128 H 0.01 0.05 0.17 -0.55 8.40 8.08 2dkiA1 ASP 128 HA 0.01 0.04 0.43 -0.75 4.63 4.35 2dkiA1 ASP 128 HB2 0.00 -0.02 0.14 -0.04 2.71 2.79 2dkiA1 ASP 128 HB3 -0.00 0.04 -0.00 -0.04 2.70 2.70 2dkiA1 GLY 129 H -0.00 0.12 0.17 -0.55 8.43 8.17 2dkiA1 GLY 129 HA2 -0.00 0.01 0.29 -0.51 4.01 3.79 2dkiA1 GLY 129 HA3 -0.00 0.08 0.36 -0.51 4.01 3.94 2dkiA1 LEU 130 H -0.01 0.31 -0.26 -0.55 8.37 7.86 2dkiA1 LEU 130 HA -0.12 0.13 0.49 -0.75 4.35 4.09 2dkiA1 LEU 130 HB2 -0.07 0.07 -0.03 -0.04 1.64 1.57 2dkiA1 LEU 130 HB3 -0.06 -0.03 0.01 -0.04 1.64 1.52 2dkiA1 LEU 130 HG -0.17 0.04 0.04 -0.04 1.64 1.51 2dkiA1 LEU 130 HD13 -0.13 -0.03 -0.03 -0.04 0.93 0.70 2dkiA1 LEU 130 HD23 -0.11 -0.02 -0.22 -0.04 0.89 0.50 2dkiA1 SER 131 H 0.00 0.20 -0.02 -0.55 8.46 8.10 2dkiA1 SER 131 HA 0.06 0.14 0.48 -0.75 4.49 4.42 2dkiA1 SER 131 HB2 -0.04 0.12 -0.19 -0.04 3.95 3.81 2dkiA1 SER 131 HB3 -0.01 0.07 -0.08 -0.04 3.93 3.87 2dkiA1 GLU 132 H 0.00 0.15 0.07 -0.55 8.60 8.28 2dkiA1 GLU 132 HA -0.12 0.14 0.56 -0.75 4.29 4.11 2dkiA1 GLU 132 HB2 -0.28 0.00 0.05 -0.04 2.09 1.83 2dkiA1 GLU 132 HB3 -0.16 0.02 -0.03 -0.04 1.99 1.78 2dkiA1 GLU 132 HG2 -0.78 0.05 -0.29 -0.04 2.34 1.28 2dkiA1 GLU 132 HG3 -0.32 -0.02 -0.10 -0.04 2.34 1.85 2dkiA1 PHE 133 H 0.06 0.01 -0.23 -0.55 8.34 7.63 2dkiA1 PHE 133 HA -0.14 0.22 0.80 -0.75 4.62 4.74 2dkiA1 PHE 133 HB2 -0.10 -0.04 -0.03 -0.04 3.15 2.94 2dkiA1 PHE 133 HB3 -0.17 0.14 -0.03 -0.04 3.06 2.95 2dkiA1 PHE 133 HD2 -0.07 0.01 -0.10 -0.04 7.28 7.08 2dkiA1 PHE 133 HE2 0.01 0.00 -0.12 -0.04 7.38 7.23 2dkiA1 PHE 133 HZ -0.14 -0.00 -0.08 -0.04 7.32 7.05 2dkiA1 PRO 134 HA -0.08 0.15 0.72 -0.51 4.44 4.72 2dkiA1 PRO 134 HB2 -0.27 0.08 0.03 -0.04 2.28 2.08 2dkiA1 PRO 134 HB3 -0.24 0.03 -0.02 -0.04 2.02 1.75 2dkiA1 PRO 134 HG2 -1.10 0.03 -0.20 -0.04 2.03 0.72 2dkiA1 PRO 134 HG3 -2.48 0.04 -0.04 -0.04 2.03 -0.49 2dkiA1 PRO 134 HD2 -0.32 0.06 0.12 -0.04 3.68 3.51 2dkiA1 PRO 134 HD3 -0.42 0.18 0.07 -0.04 3.65 3.44 2dkiA1 HIS 135 H 0.03 0.17 0.16 -0.55 8.41 8.23 2dkiA1 HIS 135 HA -0.11 0.12 0.59 -0.75 4.63 4.48 2dkiA1 HIS 135 HB2 -0.06 -0.05 0.10 -0.04 3.26 3.21 2dkiA1 HIS 135 HB3 -0.03 0.07 0.19 -0.04 3.20 3.38 2dkiA1 HIS 135 HD2 -0.05 0.28 -0.01 -0.04 6.97 7.14 2dkiA1 HIS 135 HE1 -0.01 -0.01 -0.09 -0.04 7.75 7.60 2dkiA1 VAL 136 H 0.11 0.59 0.30 -0.55 8.24 8.69 2dkiA1 VAL 136 HA -0.13 0.24 0.91 -0.75 4.13 4.40 2dkiA1 VAL 136 HB -0.02 -0.03 -0.23 -0.04 2.12 1.80 2dkiA1 VAL 136 HG13 -0.46 0.05 -0.45 -0.04 0.97 0.07 2dkiA1 VAL 136 HG23 -0.02 -0.01 -0.26 -0.04 0.95 0.62 2dkiA1 ILE 137 H 0.01 0.53 0.17 -0.55 8.25 8.40 2dkiA1 ILE 137 HA 0.02 0.26 1.10 -0.75 4.18 4.80 2dkiA1 ILE 137 HB -0.00 0.10 0.22 -0.04 1.89 2.16 2dkiA1 ILE 137 HG12 -0.15 -0.01 -0.27 -0.04 1.49 1.02 2dkiA1 ILE 137 HG13 -0.05 0.14 -0.09 -0.04 1.21 1.16 2dkiA1 ILE 137 HG23 0.01 -0.04 -0.22 -0.04 0.93 0.63 2dkiA1 ILE 137 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.64 2dkiA1 LEU 138 H 0.02 0.65 0.23 -0.55 8.37 8.73 2dkiA1 LEU 138 HA 0.00 0.04 0.78 -0.75 4.35 4.43 2dkiA1 LEU 138 HB2 0.04 0.08 -0.21 -0.04 1.64 1.51 2dkiA1 LEU 138 HB3 0.04 -0.02 -0.11 -0.04 1.64 1.52 2dkiA1 LEU 138 HG -0.01 0.07 -0.28 -0.04 1.64 1.37 2dkiA1 LEU 138 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 2dkiA1 LEU 138 HD23 0.04 0.01 -0.14 -0.04 0.89 0.75 2dkiA1 ASN 139 H -0.04 0.17 0.12 -0.55 8.53 8.24 2dkiA1 ASN 139 HA -0.13 0.10 0.45 -0.75 4.76 4.43 2dkiA1 ASN 139 HB2 -0.10 0.11 0.15 -0.04 2.88 3.01 2dkiA1 ASN 139 HB3 -0.08 0.05 0.16 -0.04 2.79 2.88 2dkiA1 ASN 139 HD21 -0.14 0.35 0.04 -0.04 7.03 7.24 2dkiA1 ASN 139 HD22 -0.10 0.09 0.05 -0.04 7.74 7.74 2dkiA1 GLN 140 H -0.17 0.43 0.26 -0.55 8.47 8.45 2dkiA1 GLN 140 HA -0.09 0.11 0.34 -0.75 4.36 3.97 2dkiA1 GLN 140 HB2 -0.15 0.34 0.14 -0.04 2.15 2.45 2dkiA1 GLN 140 HB3 -0.28 -0.19 0.10 -0.04 2.02 1.62 2dkiA1 GLN 140 HG2 -0.43 0.03 -0.15 -0.04 2.40 1.80 2dkiA1 GLN 140 HG3 -0.01 0.03 0.02 -0.04 2.39 2.39 2dkiA1 GLN 140 HE21 0.10 -0.01 0.06 -0.04 6.97 7.08 2dkiA1 GLN 140 HE22 0.42 0.06 0.00 -0.04 7.69 8.13 2dkiA1 ALA 141 H -0.27 -0.01 -0.31 -0.55 8.40 7.26 2dkiA1 ALA 141 HA -0.46 0.04 0.28 -0.75 4.34 3.44 2dkiA1 ALA 141 HB3 -0.18 0.07 -0.31 -0.04 1.41 0.95 2dkiA1 ARG 142 H -0.14 0.44 -0.36 -0.55 8.46 7.85 2dkiA1 ARG 142 HA -0.15 0.09 0.45 -0.75 4.34 3.98 2dkiA1 ARG 142 HB2 -0.05 0.15 -0.00 -0.04 1.90 1.95 2dkiA1 ARG 142 HB3 -0.04 0.02 -0.05 -0.04 1.80 1.69 2dkiA1 ARG 142 HG2 -0.09 -0.10 -0.01 -0.04 1.67 1.43 2dkiA1 ARG 142 HG3 -0.05 0.00 -0.00 -0.04 1.67 1.58 2dkiA1 ARG 142 HD2 -0.12 -0.01 -0.04 -0.04 3.22 3.00 2dkiA1 ARG 142 HD3 -0.08 0.03 -0.03 -0.04 3.22 3.10 2dkiA1 VAL 143 H -0.08 0.28 -0.20 -0.55 8.24 7.70 2dkiA1 VAL 143 HA -0.24 0.08 0.38 -0.75 4.13 3.60 2dkiA1 VAL 143 HB 0.06 0.09 0.10 -0.04 2.12 2.33 2dkiA1 VAL 143 HG13 -0.08 -0.01 -0.17 -0.04 0.97 0.67 2dkiA1 VAL 143 HG23 0.05 0.01 -0.09 -0.04 0.95 0.87 2dkiA1 HIS 144 H 0.04 0.37 -0.28 -0.55 8.41 7.99 2dkiA1 HIS 144 HA 0.03 -0.00 0.28 -0.75 4.63 4.19 2dkiA1 HIS 144 HB2 -0.06 0.24 0.15 -0.04 3.26 3.56 2dkiA1 HIS 144 HB3 -0.02 -0.00 -0.03 -0.04 3.20 3.11 2dkiA1 HIS 144 HD2 0.05 -0.02 -0.15 -0.04 6.97 6.81 2dkiA1 HIS 144 HE1 0.01 -0.08 0.03 -0.04 7.75 7.67 2dkiA1 ASP 145 H -0.10 0.46 -0.17 -0.55 8.40 8.04 2dkiA1 ASP 145 HA -0.13 0.01 0.35 -0.75 4.63 4.11 2dkiA1 ASP 145 HB2 -0.36 0.13 0.17 -0.04 2.71 2.61 2dkiA1 ASP 145 HB3 -0.29 -0.01 -0.01 -0.04 2.70 2.35 2dkiA1 HIS 146 H -0.45 0.47 -0.22 -0.55 8.41 7.66 2dkiA1 HIS 146 HA -0.49 0.03 0.39 -0.75 4.63 3.81 2dkiA1 HIS 146 HB2 -1.32 0.10 0.14 -0.04 3.26 2.14 2dkiA1 HIS 146 HB3 -2.52 0.01 -0.03 -0.04 3.20 0.62 2dkiA1 HIS 146 HD2 -0.39 0.04 0.02 -0.04 6.97 6.59 2dkiA1 HIS 146 HE1 -0.13 -0.04 -0.15 -0.04 7.75 7.38 2dkiA1 TYR 147 H -0.36 0.48 -0.13 -0.55 8.29 7.73 2dkiA1 TYR 147 HA -0.26 0.08 0.44 -0.75 4.56 4.06 2dkiA1 TYR 147 HB2 -0.18 0.04 0.10 -0.04 3.06 2.97 2dkiA1 TYR 147 HB3 -0.18 0.02 -0.09 -0.04 2.98 2.69 2dkiA1 TYR 147 HD2 -0.21 -0.02 -0.11 -0.04 7.15 6.77 2dkiA1 TYR 147 HE2 -0.37 -0.02 -0.07 -0.04 6.85 6.35 2dkiA1 LEU 148 H -0.06 0.69 -0.12 -0.55 8.37 8.33 2dkiA1 LEU 148 HA -0.05 0.02 0.41 -0.75 4.35 3.97 2dkiA1 LEU 148 HB2 -0.07 0.10 0.14 -0.04 1.64 1.76 2dkiA1 LEU 148 HB3 -0.04 -0.02 0.02 -0.04 1.64 1.55 2dkiA1 LEU 148 HG -0.02 0.02 -0.00 -0.04 1.64 1.60 2dkiA1 LEU 148 HD13 0.04 -0.04 -0.12 -0.04 0.93 0.77 2dkiA1 LEU 148 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2dkiA1 GLU 149 H -0.14 0.44 -0.26 -0.55 8.60 8.09 2dkiA1 GLU 149 HA -0.07 0.05 0.58 -0.75 4.29 4.08 2dkiA1 GLU 149 HB2 -0.14 -0.05 0.07 -0.04 2.09 1.92 2dkiA1 GLU 149 HB3 -0.15 0.11 0.16 -0.04 1.99 2.06 2dkiA1 GLU 149 HG2 -0.05 0.05 -0.26 -0.04 2.34 2.04 2dkiA1 GLU 149 HG3 -0.07 -0.05 0.00 -0.04 2.34 2.18 2dkiA1 ARG 150 H -0.07 0.54 0.00 -0.55 8.46 8.37 2dkiA1 ARG 150 HA 0.03 0.06 0.41 -0.75 4.34 4.09 2dkiA1 ARG 150 HB2 0.04 0.08 0.24 -0.04 1.90 2.22 2dkiA1 ARG 150 HB3 0.07 0.01 0.05 -0.04 1.80 1.90 2dkiA1 ARG 150 HG2 0.36 -0.05 0.06 -0.04 1.67 2.00 2dkiA1 ARG 150 HG3 0.18 0.03 0.07 -0.04 1.67 1.90 2dkiA1 ARG 150 HD2 0.27 -0.11 0.00 -0.04 3.22 3.35 2dkiA1 ARG 150 HD3 0.30 0.31 0.07 -0.04 3.22 3.86 2dkiA1 MET 151 H -0.03 0.54 -0.18 -0.55 8.47 8.26 2dkiA1 MET 151 HA -0.02 0.00 0.37 -0.75 4.52 4.11 2dkiA1 MET 151 HB2 -0.06 0.04 0.11 -0.04 2.15 2.20 2dkiA1 MET 151 HB3 -0.05 0.07 -0.09 -0.04 2.03 1.91 2dkiA1 MET 151 HG2 -0.07 -0.03 -0.32 -0.04 2.63 2.17 2dkiA1 MET 151 HG3 -0.06 0.15 0.02 -0.04 2.56 2.64 2dkiA1 MET 151 HE3 -0.09 0.02 -0.23 -0.04 2.10 1.75 2dkiA1 ARG 152 H -0.05 0.27 -0.28 -0.55 8.46 7.85 2dkiA1 ARG 152 HA -0.05 0.05 0.31 -0.75 4.34 3.89 2dkiA1 ARG 152 HB2 -0.06 0.22 0.24 -0.04 1.90 2.25 2dkiA1 ARG 152 HB3 -0.05 -0.01 0.15 -0.04 1.80 1.85 2dkiA1 ARG 152 HG2 -0.05 -0.03 -0.06 -0.04 1.67 1.49 2dkiA1 ARG 152 HG3 -0.07 0.01 -0.02 -0.04 1.67 1.55 2dkiA1 ARG 152 HD2 -0.06 -0.08 -0.02 -0.04 3.22 3.02 2dkiA1 ARG 152 HD3 -0.06 -0.01 -0.00 -0.04 3.22 3.11 2dkiA1 ASN 153 H -0.03 0.66 -0.08 -0.55 8.53 8.53 2dkiA1 ASN 153 HA -0.02 0.05 0.59 -0.75 4.76 4.63 2dkiA1 ASN 153 HB2 -0.01 0.11 0.12 -0.04 2.88 3.06 2dkiA1 ASN 153 HB3 -0.02 -0.05 0.24 -0.04 2.79 2.92 2dkiA1 ASN 153 HD21 -0.04 -0.14 -0.04 -0.04 7.03 6.77 2dkiA1 ASN 153 HD22 -0.02 0.02 -0.11 -0.04 7.74 7.59 2dkiA1 SER 154 H -0.01 0.20 -0.49 -0.55 8.46 7.61 2dkiA1 SER 154 HA -0.00 0.08 0.51 -0.75 4.49 4.32 2dkiA1 SER 154 HB2 -0.02 0.12 0.07 -0.04 3.95 4.08 2dkiA1 SER 154 HB3 -0.00 0.15 0.11 -0.04 3.93 4.14 2dkiA1 PRO 155 HA 0.01 0.23 0.37 -0.51 4.44 4.54 2dkiA1 PRO 155 HB2 0.02 0.00 0.06 -0.04 2.28 2.32 2dkiA1 PRO 155 HB3 0.02 0.00 0.16 -0.04 2.02 2.16 2dkiA1 PRO 155 HG2 0.01 0.05 0.14 -0.04 2.03 2.19 2dkiA1 PRO 155 HG3 0.01 0.04 0.12 -0.04 2.03 2.15 2dkiA1 PRO 155 HD2 -0.02 0.23 0.29 -0.04 3.68 4.14 2dkiA1 PRO 155 HD3 -0.01 0.11 0.27 -0.04 3.65 3.98 2dkiA1 SER 156 H -0.00 0.23 -0.31 -0.55 8.46 7.82 2dkiA1 SER 156 HA 0.02 0.09 0.50 -0.75 4.49 4.34 2dkiA1 SER 156 HB2 0.00 -0.05 0.05 -0.04 3.95 3.91 2dkiA1 SER 156 HB3 0.02 -0.03 0.04 -0.04 3.93 3.92 2dkiA1 ARG 157 H -0.00 0.42 -0.37 -0.55 8.46 7.96 2dkiA1 ARG 157 HA -0.02 0.33 0.36 -0.75 4.34 4.26 2dkiA1 ARG 157 HB2 0.01 0.13 -0.17 -0.04 1.90 1.83 2dkiA1 ARG 157 HB3 -0.00 -0.16 0.21 -0.04 1.80 1.81 2dkiA1 ARG 157 HG2 0.00 0.12 -0.14 -0.04 1.67 1.61 2dkiA1 ARG 157 HG3 0.00 -0.14 -0.03 -0.04 1.67 1.47 2dkiA1 ARG 157 HD2 -0.01 -0.18 0.07 -0.04 3.22 3.06 2dkiA1 ARG 157 HD3 -0.02 0.47 0.16 -0.04 3.22 3.79 2dkiA1 LEU 158 H -0.01 0.24 -0.21 -0.55 8.37 7.84 2dkiA1 LEU 158 HA 0.01 0.11 0.52 -0.75 4.35 4.23 2dkiA1 LEU 158 HB2 0.00 0.05 -0.05 -0.04 1.64 1.60 2dkiA1 LEU 158 HB3 -0.02 0.01 0.02 -0.04 1.64 1.60 2dkiA1 LEU 158 HG -0.04 -0.10 -0.46 -0.04 1.64 1.00 2dkiA1 LEU 158 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.87 2dkiA1 LEU 158 HD23 -0.02 -0.04 -0.17 -0.04 0.89 0.62 2dkiA1 GLU 159 H -0.04 0.30 0.22 -0.55 8.60 8.53 2dkiA1 GLU 159 HA -0.14 0.10 0.65 -0.75 4.29 4.15 2dkiA1 GLU 159 HB2 -0.28 -0.04 0.06 -0.04 2.09 1.79 2dkiA1 GLU 159 HB3 -0.19 0.08 -0.13 -0.04 1.99 1.71 2dkiA1 GLU 159 HG2 -0.45 0.06 0.06 -0.04 2.34 1.97 2dkiA1 GLU 159 HG3 -1.36 0.01 -0.09 -0.04 2.34 0.86 2dkiA1 PRO 160 HA -0.17 0.17 0.54 -0.51 4.44 4.48 2dkiA1 PRO 160 HB2 -1.19 -0.06 -0.21 -0.04 2.28 0.78 2dkiA1 PRO 160 HB3 -0.39 -0.04 -0.12 -0.04 2.02 1.43 2dkiA1 PRO 160 HG2 -0.23 -0.03 -0.03 -0.04 2.03 1.69 2dkiA1 PRO 160 HG3 -0.19 0.03 -0.05 -0.04 2.03 1.78 2dkiA1 PRO 160 HD2 -0.18 0.09 0.12 -0.04 3.68 3.67 2dkiA1 PRO 160 HD3 -0.14 0.21 0.20 -0.04 3.65 3.87 2dkiA1 HIS 161 H -0.06 0.56 0.28 -0.55 8.41 8.66 2dkiA1 HIS 161 HA 0.02 0.18 0.80 -0.75 4.63 4.87 2dkiA1 HIS 161 HB2 -0.06 -0.07 0.16 -0.04 3.26 3.26 2dkiA1 HIS 161 HB3 -0.04 0.00 0.04 -0.04 3.20 3.16 2dkiA1 HIS 161 HD2 -0.06 0.11 -0.08 -0.04 6.97 6.90 2dkiA1 HIS 161 HE1 -0.25 0.01 0.02 -0.04 7.75 7.49 2dkiA1 TYR 162 H 0.09 0.20 -0.03 -0.55 8.29 8.00 2dkiA1 TYR 162 HA 0.02 0.08 0.63 -0.75 4.56 4.54 2dkiA1 TYR 162 HB2 0.00 0.04 -0.05 -0.04 3.06 3.02 2dkiA1 TYR 162 HB3 0.01 -0.02 0.04 -0.04 2.98 2.96 2dkiA1 TYR 162 HD2 -0.02 0.08 -0.13 -0.04 7.15 7.04 2dkiA1 TYR 162 HE2 -0.04 0.01 -0.17 -0.04 6.85 6.61 2dkiA1 ALA 163 H 0.20 0.60 -0.03 -0.55 8.40 8.62 2dkiA1 ALA 163 HA 0.07 0.29 0.25 -0.75 4.34 4.20 2dkiA1 ALA 163 HB3 0.06 -0.04 0.03 -0.04 1.41 1.42 2dkiA1 ARG 164 H 0.06 0.49 -0.07 -0.55 8.46 8.38 2dkiA1 ARG 164 HA 0.02 0.21 0.76 -0.75 4.34 4.57 2dkiA1 ARG 164 HB2 0.02 0.11 -0.15 -0.04 1.90 1.84 2dkiA1 ARG 164 HB3 -0.00 -0.13 -0.27 -0.04 1.80 1.37 2dkiA1 ARG 164 HG2 -0.03 -0.03 -0.18 -0.04 1.67 1.39 2dkiA1 ARG 164 HG3 -0.02 -0.03 -0.18 -0.04 1.67 1.40 2dkiA1 ARG 164 HD2 0.01 0.14 -0.40 -0.04 3.22 2.92 2dkiA1 ARG 164 HD3 0.04 0.09 -0.36 -0.04 3.22 2.95 2dkiA1 ARG 165 H 0.01 0.75 0.17 -0.55 8.46 8.84 2dkiA1 ARG 165 HA 0.02 0.04 0.91 -0.75 4.34 4.55 2dkiA1 ARG 165 HB2 0.02 -0.03 -0.04 -0.04 1.90 1.81 2dkiA1 ARG 165 HB3 0.01 0.07 0.12 -0.04 1.80 1.97 2dkiA1 ARG 165 HG2 0.01 0.12 -0.30 -0.04 1.67 1.46 2dkiA1 ARG 165 HG3 0.02 -0.09 0.01 -0.04 1.67 1.57 2dkiA1 ARG 165 HD2 0.02 -0.05 -0.03 -0.04 3.22 3.12 2dkiA1 ARG 165 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16 2dkiA1 VAL 166 H 0.01 0.07 0.02 -0.55 8.24 7.79 2dkiA1 VAL 166 HA -0.01 0.13 0.53 -0.75 4.13 4.03 2dkiA1 VAL 166 HB 0.00 -0.13 0.08 -0.04 2.12 2.04 2dkiA1 VAL 166 HG13 -0.00 0.02 -0.30 -0.04 0.97 0.65 2dkiA1 VAL 166 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.78 2dkiA1 LEU 167 H -0.00 0.64 0.50 -0.55 8.37 8.97 2dkiA1 LEU 167 HA 0.00 0.07 0.65 -0.75 4.35 4.32 2dkiA1 LEU 167 HB2 -0.00 0.06 0.04 -0.04 1.64 1.69 2dkiA1 LEU 167 HB3 -0.00 -0.02 -0.02 -0.04 1.64 1.55 2dkiA1 LEU 167 HG 0.00 0.05 -0.01 -0.04 1.64 1.63 2dkiA1 LEU 167 HD13 0.00 0.00 -0.11 -0.04 0.93 0.79 2dkiA1 LEU 167 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2dkiA1 ASP 168 H -0.01 0.35 0.24 -0.55 8.40 8.44 2dkiA1 ASP 168 HA -0.00 0.12 0.54 -0.75 4.63 4.53 2dkiA1 ASP 168 HB2 -0.00 0.10 -0.32 -0.04 2.71 2.45 2dkiA1 ASP 168 HB3 -0.01 -0.05 -0.06 -0.04 2.70 2.54 2dkiA1 VAL 169 H -0.01 0.29 0.15 -0.55 8.24 8.12 2dkiA1 VAL 169 HA -0.02 0.31 0.99 -0.75 4.13 4.66 2dkiA1 VAL 169 HB -0.01 0.00 0.03 -0.04 2.12 2.10 2dkiA1 VAL 169 HG13 -0.02 0.00 -0.23 -0.04 0.97 0.68 2dkiA1 VAL 169 HG23 -0.01 -0.03 -0.26 -0.04 0.95 0.61 2dkiA1 LYS 170 H -0.03 0.59 0.30 -0.55 8.42 8.72 2dkiA1 LYS 170 HA -0.04 0.19 0.94 -0.75 4.32 4.65 2dkiA1 LYS 170 HB2 -0.03 0.02 0.08 -0.04 1.87 1.90 2dkiA1 LYS 170 HB3 -0.04 0.02 -0.03 -0.04 1.79 1.70 2dkiA1 LYS 170 HG2 -0.02 -0.06 -0.43 -0.04 1.46 0.91 2dkiA1 LYS 170 HG3 -0.02 -0.02 -0.09 -0.04 1.46 1.29 2dkiA1 LYS 170 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 2dkiA1 LYS 170 HD3 -0.01 0.11 0.11 -0.04 1.68 1.85 2dkiA1 LYS 170 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2dkiA1 LYS 170 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2dkiA1 VAL 171 H -0.09 0.21 0.17 -0.55 8.24 7.98 2dkiA1 VAL 171 HA -0.15 0.35 1.05 -0.75 4.13 4.62 2dkiA1 VAL 171 HB -0.28 -0.01 0.12 -0.04 2.12 1.91 2dkiA1 VAL 171 HG13 -0.49 -0.01 -0.25 -0.04 0.97 0.18 2dkiA1 VAL 171 HG23 -0.10 -0.01 -0.19 -0.04 0.95 0.61 2dkiA1 ASP 172 H -0.15 0.87 0.28 -0.55 8.40 8.85 2dkiA1 ASP 172 HA -0.10 0.11 0.82 -0.75 4.63 4.70 2dkiA1 ASP 172 HB2 -0.06 0.06 0.10 -0.04 2.71 2.77 2dkiA1 ASP 172 HB3 -0.07 0.10 0.33 -0.04 2.70 3.03 2dkiA1 HIS 173 H -0.13 0.28 0.07 -0.55 8.41 8.08 2dkiA1 HIS 173 HA -0.03 0.13 0.35 -0.75 4.63 4.33 2dkiA1 HIS 173 HB2 -0.01 -0.02 0.09 -0.04 3.26 3.28 2dkiA1 HIS 173 HB3 -0.01 0.03 0.18 -0.04 3.20 3.36 2dkiA1 HIS 173 HD2 -0.01 0.00 0.07 -0.04 6.97 6.99 2dkiA1 HIS 173 HE1 -0.03 0.02 -0.03 -0.04 7.75 7.67 2dkiA1 GLY 174 H -0.00 -0.11 -1.00 -0.55 8.43 6.77 2dkiA1 GLY 174 HA2 0.02 0.22 0.88 -0.51 4.01 4.62 2dkiA1 GLY 174 HA3 0.01 -0.08 0.21 -0.51 4.01 3.65 2dkiA1 ALA 175 H -0.03 0.30 0.08 -0.55 8.40 8.21 2dkiA1 ALA 175 HA -0.01 -0.02 0.40 -0.75 4.34 3.96 2dkiA1 ALA 175 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 2dkiA1 ALA 176 H -0.00 0.07 0.19 -0.55 8.40 8.10 2dkiA1 ALA 176 HA -0.02 0.19 0.69 -0.75 4.34 4.45 2dkiA1 ALA 176 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 2dkiA1 ASP 177 H -0.01 0.16 0.04 -0.55 8.40 8.04 2dkiA1 ASP 177 HA -0.17 0.15 0.50 -0.75 4.63 4.34 2dkiA1 ASP 177 HB2 -0.04 -0.01 -0.34 -0.04 2.71 2.28 2dkiA1 ASP 177 HB3 0.07 -0.01 -0.12 -0.04 2.70 2.59 2dkiA1 TYR 178 H -0.50 0.16 0.08 -0.55 8.29 7.48 2dkiA1 TYR 178 HA -0.10 0.08 -0.03 -0.75 4.56 3.75 2dkiA1 TYR 178 HB2 -0.05 0.10 -0.10 -0.04 3.06 2.97 2dkiA1 TYR 178 HB3 -0.06 -0.05 -0.04 -0.04 2.98 2.80 2dkiA1 TYR 178 HD2 -0.04 0.01 -0.24 -0.04 7.15 6.84 2dkiA1 TYR 178 HE2 -0.02 0.01 -0.19 -0.04 6.85 6.61 2dkiA1 PRO 179 HA -0.05 0.02 0.41 -0.51 4.44 4.31 2dkiA1 PRO 179 HB2 -0.15 -0.11 -0.05 -0.04 2.28 1.93 2dkiA1 PRO 179 HB3 -0.09 0.09 -0.02 -0.04 2.02 1.96 2dkiA1 PRO 179 HG2 -0.18 0.09 0.03 -0.04 2.03 1.93 2dkiA1 PRO 179 HG3 -0.17 0.07 -0.00 -0.04 2.03 1.89 2dkiA1 PRO 179 HD2 -0.22 0.09 0.24 -0.04 3.68 3.76 2dkiA1 PRO 179 HD3 -0.16 0.02 -0.13 -0.04 3.65 3.34 2dkiA1 VAL 180 H -0.06 0.52 -0.28 -0.55 8.24 7.87 2dkiA1 VAL 180 HA -0.07 0.24 1.06 -0.75 4.13 4.61 2dkiA1 VAL 180 HB -0.03 0.01 -0.10 -0.04 2.12 1.96 2dkiA1 VAL 180 HG13 -0.03 -0.04 -0.27 -0.04 0.97 0.59 2dkiA1 VAL 180 HG23 -0.10 0.00 -0.21 -0.04 0.95 0.60 2dkiA1 THR 181 H -0.04 0.67 0.39 -0.55 8.28 8.74 2dkiA1 THR 181 HA -0.03 0.33 1.09 -0.75 4.39 5.03 2dkiA1 THR 181 HB -0.03 -0.09 0.18 -0.04 4.32 4.34 2dkiA1 THR 181 HG23 -0.03 -0.02 -0.20 -0.04 1.22 0.94 2dkiA1 VAL 182 H -0.03 0.86 0.37 -0.55 8.24 8.89 2dkiA1 VAL 182 HA -0.02 0.25 1.14 -0.75 4.13 4.75 2dkiA1 VAL 182 HB -0.03 -0.01 0.04 -0.04 2.12 2.09 2dkiA1 VAL 182 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 2dkiA1 VAL 182 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.70 2dkiA1 THR 183 H -0.02 0.70 0.38 -0.55 8.28 8.79 2dkiA1 THR 183 HA -0.02 0.32 1.09 -0.75 4.39 5.02 2dkiA1 THR 183 HB -0.01 -0.15 0.20 -0.04 4.32 4.32 2dkiA1 THR 183 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 2dkiA1 LEU 184 H -0.02 1.06 0.40 -0.55 8.37 9.27 2dkiA1 LEU 184 HA -0.01 0.09 1.15 -0.75 4.35 4.82 2dkiA1 LEU 184 HB2 -0.03 0.02 -0.09 -0.04 1.64 1.50 2dkiA1 LEU 184 HB3 -0.02 -0.05 -0.21 -0.04 1.64 1.32 2dkiA1 LEU 184 HG -0.02 -0.06 -0.43 -0.04 1.64 1.09 2dkiA1 LEU 184 HD13 -0.04 0.03 -0.38 -0.04 0.93 0.50 2dkiA1 LEU 184 HD23 -0.03 -0.01 -0.28 -0.04 0.89 0.53 2dkiA1 GLU 185 H -0.00 0.56 0.26 -0.55 8.60 8.87 2dkiA1 GLU 185 HA 0.00 0.38 1.01 -0.75 4.29 4.93 2dkiA1 GLU 185 HB2 0.01 -0.00 -0.05 -0.04 2.09 2.01 2dkiA1 GLU 185 HB3 0.01 -0.03 0.15 -0.04 1.99 2.07 2dkiA1 GLU 185 HG2 0.02 -0.01 -0.35 -0.04 2.34 1.96 2dkiA1 GLU 185 HG3 0.01 0.10 -0.11 -0.04 2.34 2.30 2dkiA1 ARG 186 H 0.02 0.79 0.23 -0.55 8.46 8.94 2dkiA1 ARG 186 HA 0.01 0.23 0.73 -0.75 4.34 4.57 2dkiA1 ARG 186 HB2 0.06 0.08 0.10 -0.04 1.90 2.10 2dkiA1 ARG 186 HB3 0.02 -0.08 0.05 -0.04 1.80 1.75 2dkiA1 ARG 186 HG2 -0.03 0.01 -0.03 -0.04 1.67 1.58 2dkiA1 ARG 186 HG3 -0.00 0.10 -0.04 -0.04 1.67 1.68 2dkiA1 ARG 186 HD2 -0.07 -0.01 -0.06 -0.04 3.22 3.04 2dkiA1 ARG 186 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 2dkiA1 CYS 187 H 0.04 0.67 0.23 -0.55 8.50 8.88 2dkiA1 CYS 187 HA 0.04 0.16 0.83 -0.75 4.58 4.85 2dkiA1 CYS 187 HB2 0.04 0.02 -0.01 -0.04 2.97 2.98 2dkiA1 CYS 187 HB3 0.03 -0.05 0.08 -0.04 2.97 2.99 2dkiA1 ASP 188 H 0.06 0.19 0.02 -0.55 8.40 8.12 2dkiA1 ASP 188 HA 0.05 0.11 0.62 -0.75 4.63 4.66 2dkiA1 ASP 188 HB2 0.09 -0.03 0.09 -0.04 2.71 2.82 2dkiA1 ASP 188 HB3 0.07 0.10 0.11 -0.04 2.70 2.94 2dkiA1 ALA 189 H 0.04 0.18 0.21 -0.55 8.40 8.28 2dkiA1 ALA 189 HA 0.02 0.10 0.37 -0.75 4.34 4.08 2dkiA1 ALA 189 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2dkiA1 ALA 190 H 0.06 0.02 -0.38 -0.55 8.40 7.55 2dkiA1 ALA 190 HA -0.07 0.12 0.48 -0.75 4.34 4.12 2dkiA1 ALA 190 HB3 -0.02 0.00 0.03 -0.04 1.41 1.38 2dkiA1 HIS 191 H 0.14 0.44 -0.20 -0.55 8.41 8.24 2dkiA1 HIS 191 HA 0.01 0.22 0.84 -0.75 4.63 4.94 2dkiA1 HIS 191 HB2 0.02 -0.06 -0.03 -0.04 3.26 3.15 2dkiA1 HIS 191 HB3 0.01 -0.02 0.12 -0.04 3.20 3.27 2dkiA1 HIS 191 HD2 0.01 0.00 -0.02 -0.04 6.97 6.91 2dkiA1 HIS 191 HE1 0.02 -0.01 -0.08 -0.04 7.75 7.64 2dkiA1 ALA 192 H 0.05 0.15 -0.17 -0.55 8.40 7.90 2dkiA1 ALA 192 HA 0.05 0.06 0.20 -0.75 4.34 3.89 2dkiA1 ALA 192 HB3 0.02 -0.02 -0.03 -0.04 1.41 1.34 2dkiA1 GLY 193 H 0.03 0.32 0.20 -0.55 8.43 8.43 2dkiA1 GLY 193 HA2 0.02 -0.06 0.36 -0.51 4.01 3.82 2dkiA1 GLY 193 HA3 0.02 0.05 0.48 -0.51 4.01 4.05 2dkiA1 GLN 194 H 0.05 0.70 -0.22 -0.55 8.47 8.45 2dkiA1 GLN 194 HA 0.02 -0.00 0.52 -0.75 4.36 4.15 2dkiA1 GLN 194 HB2 0.09 0.02 0.19 -0.04 2.15 2.40 2dkiA1 GLN 194 HB3 0.05 -0.03 -0.01 -0.04 2.02 1.99 2dkiA1 GLN 194 HG2 0.04 -0.06 0.05 -0.04 2.40 2.39 2dkiA1 GLN 194 HG3 0.05 0.17 0.01 -0.04 2.39 2.58 2dkiA1 GLN 194 HE21 -0.03 -0.01 0.08 -0.04 6.97 6.98 2dkiA1 GLN 194 HE22 -0.00 0.06 0.07 -0.04 7.69 7.77 2dkiA1 ILE 195 H 0.01 0.12 0.25 -0.55 8.25 8.08 2dkiA1 ILE 195 HA -0.00 0.29 1.11 -0.75 4.18 4.83 2dkiA1 ILE 195 HB -0.00 -0.06 0.18 -0.04 1.89 1.97 2dkiA1 ILE 195 HG12 0.00 0.11 0.05 -0.04 1.49 1.62 2dkiA1 ILE 195 HG13 -0.00 -0.06 0.02 -0.04 1.21 1.13 2dkiA1 ILE 195 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 2dkiA1 ILE 195 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.74 2dkiA1 GLU 196 H -0.02 0.88 0.42 -0.55 8.60 9.34 2dkiA1 GLU 196 HA -0.03 0.17 0.92 -0.75 4.29 4.59 2dkiA1 GLU 196 HB2 -0.04 -0.04 -0.02 -0.04 2.09 1.95 2dkiA1 GLU 196 HB3 -0.06 0.03 -0.12 -0.04 1.99 1.80 2dkiA1 GLU 196 HG2 -0.06 0.10 0.03 -0.04 2.34 2.36 2dkiA1 GLU 196 HG3 -0.04 0.01 -0.12 -0.04 2.34 2.14 2dkiA1 THR 197 H -0.05 0.26 0.20 -0.55 8.28 8.14 2dkiA1 THR 197 HA -0.04 0.34 1.14 -0.75 4.39 5.08 2dkiA1 THR 197 HB -0.04 -0.03 0.09 -0.04 4.32 4.30 2dkiA1 THR 197 HG23 -0.04 0.00 -0.16 -0.04 1.22 0.99 2dkiA1 VAL 198 H -0.04 0.57 0.35 -0.55 8.24 8.57 2dkiA1 VAL 198 HA -0.08 0.38 1.08 -0.75 4.13 4.76 2dkiA1 VAL 198 HB -0.04 -0.17 -0.06 -0.04 2.12 1.81 2dkiA1 VAL 198 HG13 -0.07 0.09 -0.26 -0.04 0.97 0.70 2dkiA1 VAL 198 HG23 -0.08 0.02 -0.33 -0.04 0.95 0.52 2dkiA1 GLN 199 H -0.10 0.87 0.41 -0.55 8.47 9.11 2dkiA1 GLN 199 HA -0.02 0.24 0.98 -0.75 4.36 4.81 2dkiA1 GLN 199 HB2 -0.22 -0.03 0.29 -0.04 2.15 2.15 2dkiA1 GLN 199 HB3 -0.04 0.06 0.12 -0.04 2.02 2.12 2dkiA1 GLN 199 HG2 -0.07 -0.07 -0.07 -0.04 2.40 2.15 2dkiA1 GLN 199 HG3 -0.10 -0.06 0.01 -0.04 2.39 2.19 2dkiA1 GLN 199 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 2dkiA1 GLN 199 HE22 -0.03 -0.06 -0.01 -0.04 7.69 7.55 2dkiA1 ALA 200 H 0.03 0.92 0.34 -0.55 8.40 9.16 2dkiA1 ALA 200 HA 0.17 0.45 0.99 -0.75 4.34 5.19 2dkiA1 ALA 200 HB3 0.04 -0.02 -0.23 -0.04 1.41 1.16 2dkiA1 ARG 201 H 0.07 0.47 0.35 -0.55 8.46 8.79 2dkiA1 ARG 201 HA -0.28 -0.07 0.75 -0.75 4.34 4.00 2dkiA1 ARG 201 HB2 -0.10 0.24 0.35 -0.04 1.90 2.35 2dkiA1 ARG 201 HB3 -0.49 -0.01 0.15 -0.04 1.80 1.41 2dkiA1 ARG 201 HG2 -0.62 -0.24 0.14 -0.04 1.67 0.91 2dkiA1 ARG 201 HG3 -0.27 0.11 0.17 -0.04 1.67 1.64 2dkiA1 ARG 201 HD2 -0.11 0.02 0.12 -0.04 3.22 3.21 2dkiA1 ARG 201 HD3 -0.24 0.03 0.10 -0.04 3.22 3.07 2dkiA1 TYR 202 H 0.07 0.44 0.27 -0.55 8.29 8.52 2dkiA1 TYR 202 HA 0.03 0.34 0.87 -0.75 4.56 5.04 2dkiA1 TYR 202 HB2 0.06 -0.02 0.06 -0.04 3.06 3.11 2dkiA1 TYR 202 HB3 0.21 -0.06 -0.05 -0.04 2.98 3.04 2dkiA1 TYR 202 HD2 0.08 -0.01 -0.02 -0.04 7.15 7.16 2dkiA1 TYR 202 HE2 0.01 0.12 0.01 -0.04 6.85 6.95 2dkiA1 VAL 203 H 0.14 0.55 0.33 -0.55 8.24 8.72 2dkiA1 VAL 203 HA 0.08 0.26 1.07 -0.75 4.13 4.79 2dkiA1 VAL 203 HB 0.02 -0.03 0.04 -0.04 2.12 2.11 2dkiA1 VAL 203 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.72 2dkiA1 VAL 203 HG23 0.02 0.01 -0.26 -0.04 0.95 0.67 2dkiA1 VAL 204 H 0.06 0.73 0.32 -0.55 8.24 8.80 2dkiA1 VAL 204 HA 0.14 0.27 1.12 -0.75 4.13 4.90 2dkiA1 VAL 204 HB 0.01 -0.05 0.10 -0.04 2.12 2.13 2dkiA1 VAL 204 HG13 -0.01 -0.02 -0.32 -0.04 0.97 0.56 2dkiA1 VAL 204 HG23 0.04 0.03 -0.29 -0.04 0.95 0.68 2dkiA1 GLY 205 H 0.07 0.84 0.28 -0.55 8.43 9.08 2dkiA1 GLY 205 HA2 0.02 0.02 0.73 -0.51 4.01 4.27 2dkiA1 GLY 205 HA3 0.02 -0.02 0.41 -0.51 4.01 3.92 2dkiA1 CYS 206 H 0.00 0.59 0.39 -0.55 8.50 8.94 2dkiA1 CYS 206 HA 0.00 0.25 0.85 -0.75 4.58 4.93 2dkiA1 CYS 206 HB2 -0.02 0.24 0.11 -0.04 2.97 3.26 2dkiA1 CYS 206 HB3 -0.01 -0.31 0.15 -0.04 2.97 2.76 2dkiA1 ASP 207 H 0.00 0.06 -0.17 -0.55 8.40 7.75 2dkiA1 ASP 207 HA 0.01 0.14 0.81 -0.75 4.63 4.84 2dkiA1 ASP 207 HB2 0.01 0.02 0.21 -0.04 2.71 2.91 2dkiA1 ASP 207 HB3 0.01 0.07 -0.02 -0.04 2.70 2.71 2dkiA1 GLY 208 H 0.00 0.09 -0.38 -0.55 8.43 7.59 2dkiA1 GLY 208 HA2 0.00 -0.07 0.28 -0.51 4.01 3.72 2dkiA1 GLY 208 HA3 0.02 0.10 0.33 -0.51 4.01 3.96 2dkiA1 ALA 209 H 0.02 0.10 0.06 -0.55 8.40 8.04 2dkiA1 ALA 209 HA 0.01 0.22 0.15 -0.75 4.34 3.96 2dkiA1 ALA 209 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 2dkiA1 ARG 210 H 0.02 0.05 -0.21 -0.55 8.46 7.76 2dkiA1 ARG 210 HA 0.02 0.25 0.74 -0.75 4.34 4.60 2dkiA1 ARG 210 HB2 0.02 -0.05 0.06 -0.04 1.90 1.90 2dkiA1 ARG 210 HB3 0.02 0.06 0.15 -0.04 1.80 1.98 2dkiA1 ARG 210 HG2 0.02 0.09 -0.05 -0.04 1.67 1.69 2dkiA1 ARG 210 HG3 0.03 -0.13 -0.11 -0.04 1.67 1.42 2dkiA1 ARG 210 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 2dkiA1 ARG 210 HD3 0.02 0.05 0.01 -0.04 3.22 3.25 2dkiA1 SER 211 H 0.01 0.38 -0.64 -0.55 8.46 7.67 2dkiA1 SER 211 HA 0.01 -0.00 0.29 -0.75 4.49 4.03 2dkiA1 SER 211 HB2 0.00 0.06 -0.12 -0.04 3.95 3.85 2dkiA1 SER 211 HB3 0.00 0.17 0.05 -0.04 3.93 4.10 2dkiA1 ASN 212 H 0.01 0.09 0.20 -0.55 8.53 8.28 2dkiA1 ASN 212 HA 0.01 0.21 0.60 -0.75 4.76 4.83 2dkiA1 ASN 212 HB2 0.01 -0.10 0.11 -0.04 2.88 2.86 2dkiA1 ASN 212 HB3 0.01 0.10 -0.05 -0.04 2.79 2.81 2dkiA1 ASN 212 HD21 0.01 -0.06 0.02 -0.04 7.03 6.97 2dkiA1 ASN 212 HD22 0.01 0.14 0.08 -0.04 7.74 7.93 2dkiA1 VAL 213 H 0.01 -0.02 -0.03 -0.55 8.24 7.65 2dkiA1 VAL 213 HA 0.00 0.14 0.31 -0.75 4.13 3.83 2dkiA1 VAL 213 HB 0.01 -0.09 0.04 -0.04 2.12 2.04 2dkiA1 VAL 213 HG13 0.01 0.03 -0.17 -0.04 0.97 0.80 2dkiA1 VAL 213 HG23 0.01 -0.00 -0.02 -0.04 0.95 0.90 2dkiA1 ARG 214 H 0.01 0.01 -0.44 -0.55 8.46 7.49 2dkiA1 ARG 214 HA 0.02 0.08 0.25 -0.75 4.34 3.93 2dkiA1 ARG 214 HB2 0.01 -0.03 -0.02 -0.04 1.90 1.81 2dkiA1 ARG 214 HB3 0.01 0.10 -0.03 -0.04 1.80 1.85 2dkiA1 ARG 214 HG2 0.02 0.12 -0.51 -0.04 1.67 1.25 2dkiA1 ARG 214 HG3 0.02 -0.04 -0.15 -0.04 1.67 1.46 2dkiA1 ARG 214 HD2 0.02 -0.18 -0.25 -0.04 3.22 2.77 2dkiA1 ARG 214 HD3 0.00 0.51 0.04 -0.04 3.22 3.73 2dkiA1 ARG 215 H 0.01 0.26 -0.23 -0.55 8.46 7.95 2dkiA1 ARG 215 HA 0.01 0.16 0.35 -0.75 4.34 4.11 2dkiA1 ARG 215 HB2 0.01 0.04 0.11 -0.04 1.90 2.02 2dkiA1 ARG 215 HB3 0.01 -0.01 0.04 -0.04 1.80 1.80 2dkiA1 ARG 215 HG2 0.01 0.02 0.02 -0.04 1.67 1.69 2dkiA1 ARG 215 HG3 0.01 0.02 0.02 -0.04 1.67 1.67 2dkiA1 ARG 215 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 2dkiA1 ARG 215 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 2dkiA1 ALA 216 H 0.01 0.26 -0.57 -0.55 8.40 7.55 2dkiA1 ALA 216 HA 0.00 0.04 0.50 -0.75 4.34 4.13 2dkiA1 ALA 216 HB3 -0.00 0.05 0.15 -0.04 1.41 1.56 2dkiA1 ILE 217 H 0.01 0.37 -0.21 -0.55 8.25 7.87 2dkiA1 ILE 217 HA 0.01 0.19 0.83 -0.75 4.18 4.45 2dkiA1 ILE 217 HB 0.01 -0.03 0.14 -0.04 1.89 1.97 2dkiA1 ILE 217 HG12 0.01 0.21 0.06 -0.04 1.49 1.73 2dkiA1 ILE 217 HG13 0.02 -0.04 -0.15 -0.04 1.21 1.00 2dkiA1 ILE 217 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2dkiA1 ILE 217 HD13 0.01 -0.03 -0.34 -0.04 0.88 0.48 2dkiA1 GLY 218 H 0.01 0.30 -0.68 -0.55 8.43 7.52 2dkiA1 GLY 218 HA2 0.02 0.04 0.29 -0.51 4.01 3.84 2dkiA1 GLY 218 HA3 0.02 -0.01 0.29 -0.51 4.01 3.79 2dkiA1 ARG 219 H 0.03 0.22 -0.37 -0.55 8.46 7.79 2dkiA1 ARG 219 HA 0.04 0.08 0.52 -0.75 4.34 4.21 2dkiA1 ARG 219 HB2 0.04 -0.06 -0.07 -0.04 1.90 1.77 2dkiA1 ARG 219 HB3 0.06 -0.10 0.07 -0.04 1.80 1.78 2dkiA1 ARG 219 HG2 0.04 0.10 -0.13 -0.04 1.67 1.64 2dkiA1 ARG 219 HG3 0.07 -0.04 -0.11 -0.04 1.67 1.55 2dkiA1 ARG 219 HD2 0.08 -0.11 0.07 -0.04 3.22 3.21 2dkiA1 ARG 219 HD3 0.05 0.02 -0.03 -0.04 3.22 3.22 2dkiA1 GLN 220 H 0.04 0.14 0.15 -0.55 8.47 8.26 2dkiA1 GLN 220 HA 0.03 0.05 0.47 -0.75 4.36 4.16 2dkiA1 GLN 220 HB2 0.03 0.01 -0.11 -0.04 2.15 2.03 2dkiA1 GLN 220 HB3 0.02 0.16 -0.14 -0.04 2.02 2.03 2dkiA1 GLN 220 HG2 0.03 -0.03 -0.13 -0.04 2.40 2.23 2dkiA1 GLN 220 HG3 0.03 -0.04 -0.06 -0.04 2.39 2.27 2dkiA1 GLN 220 HE21 0.02 -0.05 -0.03 -0.04 6.97 6.87 2dkiA1 GLN 220 HE22 0.02 0.14 -0.03 -0.04 7.69 7.78 2dkiA1 LEU 221 H 0.03 0.16 0.00 -0.55 8.37 8.02 2dkiA1 LEU 221 HA 0.05 0.03 0.17 -0.75 4.35 3.83 2dkiA1 LEU 221 HB2 0.03 0.01 0.06 -0.04 1.64 1.70 2dkiA1 LEU 221 HB3 0.03 -0.06 -0.20 -0.04 1.64 1.36 2dkiA1 LEU 221 HG 0.02 0.03 -0.11 -0.04 1.64 1.54 2dkiA1 LEU 221 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 2dkiA1 LEU 221 HD23 0.02 -0.01 -0.48 -0.04 0.89 0.38 2dkiA1 VAL 222 H 0.05 0.58 0.23 -0.55 8.24 8.55 2dkiA1 VAL 222 HA 0.03 0.13 0.87 -0.75 4.13 4.40 2dkiA1 VAL 222 HB 0.04 0.11 0.23 -0.04 2.12 2.46 2dkiA1 VAL 222 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.91 2dkiA1 VAL 222 HG23 0.03 0.06 -0.02 -0.04 0.95 0.99 2dkiA1 GLY 223 H 0.03 0.28 0.17 -0.55 8.43 8.37 2dkiA1 GLY 223 HA2 0.03 0.07 0.43 -0.51 4.01 4.04 2dkiA1 GLY 223 HA3 0.03 0.20 0.57 -0.51 4.01 4.29 2dkiA1 ASP 224 H 0.03 0.33 0.19 -0.55 8.40 8.41 2dkiA1 ASP 224 HA 0.02 0.18 0.89 -0.75 4.63 4.98 2dkiA1 ASP 224 HB2 0.03 -0.01 0.09 -0.04 2.71 2.79 2dkiA1 ASP 224 HB3 0.03 -0.04 0.16 -0.04 2.70 2.80 2dkiA1 SER 225 H 0.02 0.12 0.12 -0.55 8.46 8.17 2dkiA1 SER 225 HA 0.02 0.08 0.37 -0.75 4.49 4.21 2dkiA1 SER 225 HB2 0.02 0.05 -0.05 -0.04 3.95 3.93 2dkiA1 SER 225 HB3 0.02 -0.01 0.06 -0.04 3.93 3.95 2dkiA1 ALA 226 H 0.02 0.13 0.04 -0.55 8.40 8.04 2dkiA1 ALA 226 HA 0.03 -0.03 0.04 -0.75 4.34 3.64 2dkiA1 ALA 226 HB3 0.03 0.03 -0.06 -0.04 1.41 1.37 2dkiA1 ASN 227 H 0.04 0.11 0.24 -0.55 8.53 8.37 2dkiA1 ASN 227 HA 0.02 0.06 0.37 -0.75 4.76 4.44 2dkiA1 ASN 227 HB2 0.05 0.01 0.01 -0.04 2.88 2.92 2dkiA1 ASN 227 HB3 0.04 0.05 0.15 -0.04 2.79 2.98 2dkiA1 ASN 227 HD21 0.06 -0.07 0.15 -0.04 7.03 7.13 2dkiA1 ASN 227 HD22 0.05 0.07 0.14 -0.04 7.74 7.97 2dkiA1 GLN 228 H 0.07 0.05 -0.01 -0.55 8.47 8.03 2dkiA1 GLN 228 HA -0.08 0.26 0.81 -0.75 4.36 4.59 2dkiA1 GLN 228 HB2 -0.30 -0.00 -0.02 -0.04 2.15 1.79 2dkiA1 GLN 228 HB3 -0.23 0.13 0.14 -0.04 2.02 2.02 2dkiA1 GLN 228 HG2 0.13 0.05 -0.06 -0.04 2.40 2.48 2dkiA1 GLN 228 HG3 0.06 -0.01 -0.35 -0.04 2.39 2.05 2dkiA1 GLN 228 HE21 0.20 -0.19 0.03 -0.04 6.97 6.97 2dkiA1 GLN 228 HE22 0.18 0.12 -0.03 -0.04 7.69 7.92 2dkiA1 ALA 229 H -0.32 0.39 0.12 -0.55 8.40 8.04 2dkiA1 ALA 229 HA 0.07 0.18 0.84 -0.75 4.34 4.68 2dkiA1 ALA 229 HB3 -0.02 -0.01 -0.16 -0.04 1.41 1.18 2dkiA1 TRP 230 H 0.34 0.53 0.16 -0.55 7.97 8.45 2dkiA1 TRP 230 HA 0.13 0.32 1.10 -0.75 4.62 5.42 2dkiA1 TRP 230 HB2 0.31 -0.08 0.08 -0.04 3.23 3.49 2dkiA1 TRP 230 HB3 0.31 0.03 -0.10 -0.04 3.23 3.44 2dkiA1 TRP 230 HD1 -0.04 0.13 -0.19 -0.04 7.22 7.08 2dkiA1 TRP 230 HE1 -0.02 -0.07 -0.13 -0.04 10.20 9.94 2dkiA1 TRP 230 HE3 0.24 -0.03 -0.54 -0.04 7.59 7.22 2dkiA1 TRP 230 HZ2 0.02 -0.02 -0.08 -0.04 7.44 7.33 2dkiA1 TRP 230 HZ3 0.12 0.08 -0.19 -0.04 7.13 7.11 2dkiA1 TRP 230 HH2 0.05 0.04 -0.09 -0.04 7.19 7.14 2dkiA1 GLY 231 H 0.28 0.86 0.34 -0.55 8.43 9.36 2dkiA1 GLY 231 HA2 0.24 0.19 0.96 -0.51 4.01 4.88 2dkiA1 GLY 231 HA3 0.19 0.01 0.39 -0.51 4.01 4.09 2dkiA1 VAL 232 H 0.18 0.57 0.26 -0.55 8.24 8.70 2dkiA1 VAL 232 HA 0.06 0.46 1.26 -0.75 4.13 5.16 2dkiA1 VAL 232 HB 0.14 -0.13 0.05 -0.04 2.12 2.14 2dkiA1 VAL 232 HG13 -0.24 0.02 -0.15 -0.04 0.97 0.56 2dkiA1 VAL 232 HG23 0.21 0.00 -0.22 -0.04 0.95 0.90 2dkiA1 MET 233 H 0.15 0.59 0.33 -0.55 8.47 9.00 2dkiA1 MET 233 HA 0.26 0.20 1.25 -0.75 4.52 5.48 2dkiA1 MET 233 HB2 0.11 0.06 -0.03 -0.04 2.15 2.26 2dkiA1 MET 233 HB3 0.11 -0.05 -0.09 -0.04 2.03 1.96 2dkiA1 MET 233 HG2 0.13 0.06 0.03 -0.04 2.63 2.81 2dkiA1 MET 233 HG3 0.20 -0.01 0.07 -0.04 2.56 2.78 2dkiA1 MET 233 HE3 -0.34 0.02 -0.16 -0.04 2.10 1.58 2dkiA1 ASP 234 H 0.37 0.79 0.34 -0.55 8.40 9.36 2dkiA1 ASP 234 HA 0.19 0.21 0.87 -0.75 4.63 5.14 2dkiA1 ASP 234 HB2 0.35 -0.05 0.20 -0.04 2.71 3.17 2dkiA1 ASP 234 HB3 0.16 0.00 0.01 -0.04 2.70 2.82 2dkiA1 VAL 235 H 0.19 0.80 0.43 -0.55 8.24 9.11 2dkiA1 VAL 235 HA 0.12 0.24 1.25 -0.75 4.13 4.98 2dkiA1 VAL 235 HB 0.08 -0.04 -0.03 -0.04 2.12 2.09 2dkiA1 VAL 235 HG13 0.09 0.01 -0.37 -0.04 0.97 0.67 2dkiA1 VAL 235 HG23 0.27 0.02 -0.14 -0.04 0.95 1.05 2dkiA1 LEU 236 H 0.07 0.73 0.31 -0.55 8.37 8.93 2dkiA1 LEU 236 HA 0.08 0.22 0.80 -0.75 4.35 4.70 2dkiA1 LEU 236 HB2 0.04 -0.06 0.25 -0.04 1.64 1.83 2dkiA1 LEU 236 HB3 0.03 0.03 0.09 -0.04 1.64 1.75 2dkiA1 LEU 236 HG 0.07 -0.04 -0.17 -0.04 1.64 1.46 2dkiA1 LEU 236 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.88 2dkiA1 LEU 236 HD23 0.07 0.04 -0.09 -0.04 0.89 0.87 2dkiA1 ALA 237 H 0.10 0.38 0.03 -0.55 8.40 8.37 2dkiA1 ALA 237 HA 0.04 0.12 1.08 -0.75 4.34 4.82 2dkiA1 ALA 237 HB3 0.06 -0.01 -0.27 -0.04 1.41 1.15 2dkiA1 VAL 238 H 0.03 0.62 0.29 -0.55 8.24 8.63 2dkiA1 VAL 238 HA 0.06 0.18 0.85 -0.75 4.13 4.47 2dkiA1 VAL 238 HB 0.02 -0.03 0.18 -0.04 2.12 2.26 2dkiA1 VAL 238 HG13 0.03 0.00 -0.12 -0.04 0.97 0.85 2dkiA1 VAL 238 HG23 0.02 0.00 -0.05 -0.04 0.95 0.88 2dkiA1 THR 239 H 0.07 0.35 0.23 -0.55 8.28 8.38 2dkiA1 THR 239 HA 0.07 0.34 0.89 -0.75 4.39 4.94 2dkiA1 THR 239 HB 0.10 -0.03 -0.12 -0.04 4.32 4.23 2dkiA1 THR 239 HG23 0.14 0.03 -0.12 -0.04 1.22 1.24 2dkiA1 ASP 240 H 0.14 0.22 0.22 -0.55 8.40 8.43 2dkiA1 ASP 240 HA 0.09 0.24 0.85 -0.75 4.63 5.05 2dkiA1 ASP 240 HB2 0.14 0.02 0.15 -0.04 2.71 2.99 2dkiA1 ASP 240 HB3 0.09 0.02 0.02 -0.04 2.70 2.79 2dkiA1 PHE 241 H 0.19 0.04 -0.08 -0.55 8.34 7.94 2dkiA1 PHE 241 HA -0.76 0.13 0.46 -0.75 4.62 3.69 2dkiA1 PHE 241 HB2 -0.17 0.05 0.02 -0.04 3.15 3.02 2dkiA1 PHE 241 HB3 -0.15 -0.02 0.03 -0.04 3.06 2.88 2dkiA1 PHE 241 HD2 -0.80 0.03 -0.13 -0.04 7.28 6.34 2dkiA1 PHE 241 HE2 -1.47 0.08 -0.22 -0.04 7.38 5.73 2dkiA1 PHE 241 HZ -2.12 0.02 -0.19 -0.04 7.32 4.99 2dkiA1 PRO 242 HA -0.11 0.13 0.44 -0.51 4.44 4.38 2dkiA1 PRO 242 HB2 -0.04 0.01 0.01 -0.04 2.28 2.22 2dkiA1 PRO 242 HB3 -0.04 0.06 0.13 -0.04 2.02 2.13 2dkiA1 PRO 242 HG2 -0.26 -0.03 0.04 -0.04 2.03 1.74 2dkiA1 PRO 242 HG3 0.02 0.04 0.08 -0.04 2.03 2.14 2dkiA1 PRO 242 HD2 -1.27 0.04 0.25 -0.04 3.68 2.65 2dkiA1 PRO 242 HD3 -0.27 0.31 0.31 -0.04 3.65 3.95 2dkiA1 ASP 243 H -1.28 0.11 -0.32 -0.55 8.40 6.37 2dkiA1 ASP 243 HA 0.16 0.24 0.83 -0.75 4.63 5.11 2dkiA1 ASP 243 HB2 -0.48 0.02 -0.07 -0.04 2.71 2.14 2dkiA1 ASP 243 HB3 0.14 0.00 0.05 -0.04 2.70 2.86 2dkiA1 VAL 244 H -0.03 0.33 -0.42 -0.55 8.24 7.57 2dkiA1 VAL 244 HA 0.16 0.05 0.24 -0.75 4.13 3.82 2dkiA1 VAL 244 HB 0.18 0.03 0.01 -0.04 2.12 2.29 2dkiA1 VAL 244 HG13 0.03 0.02 -0.13 -0.04 0.97 0.86 2dkiA1 VAL 244 HG23 0.07 -0.00 -0.06 -0.04 0.95 0.91 2dkiA1 ARG 245 H -0.01 0.08 -0.36 -0.55 8.46 7.62 2dkiA1 ARG 245 HA -0.06 0.17 0.64 -0.75 4.34 4.34 2dkiA1 ARG 245 HB2 -0.19 -0.03 0.01 -0.04 1.90 1.65 2dkiA1 ARG 245 HB3 -0.17 -0.00 0.15 -0.04 1.80 1.74 2dkiA1 ARG 245 HG2 -0.05 -0.05 -0.03 -0.04 1.67 1.50 2dkiA1 ARG 245 HG3 -0.10 -0.01 0.03 -0.04 1.67 1.56 2dkiA1 ARG 245 HD2 -0.03 -0.02 -0.27 -0.04 3.22 2.86 2dkiA1 ARG 245 HD3 -0.05 0.15 -0.01 -0.04 3.22 3.27 2dkiA1 TYR 246 H 0.13 0.44 -0.45 -0.55 8.29 7.86 2dkiA1 TYR 246 HA 0.01 0.11 0.82 -0.75 4.56 4.75 2dkiA1 TYR 246 HB2 0.04 0.14 0.00 -0.04 3.06 3.20 2dkiA1 TYR 246 HB3 0.04 0.05 0.01 -0.04 2.98 3.04 2dkiA1 TYR 246 HD2 0.02 -0.01 0.02 -0.04 7.15 7.14 2dkiA1 TYR 246 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.79 2dkiA1 LYS 247 H 0.17 0.25 0.30 -0.55 8.42 8.60 2dkiA1 LYS 247 HA 0.03 0.33 0.85 -0.75 4.32 4.78 2dkiA1 LYS 247 HB2 0.02 -0.01 0.17 -0.04 1.87 2.00 2dkiA1 LYS 247 HB3 0.05 -0.01 0.28 -0.04 1.79 2.07 2dkiA1 LYS 247 HG2 0.01 -0.06 -0.19 -0.04 1.46 1.18 2dkiA1 LYS 247 HG3 0.02 0.10 0.08 -0.04 1.46 1.61 2dkiA1 LYS 247 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.65 2dkiA1 LYS 247 HD3 0.08 -0.02 -0.05 -0.04 1.68 1.65 2dkiA1 LYS 247 HE2 0.05 -0.01 -0.11 -0.04 2.99 2.87 2dkiA1 LYS 247 HE3 0.02 -0.03 -0.09 -0.04 2.99 2.85 2dkiA1 VAL 248 H 0.02 0.55 0.37 -0.55 8.24 8.64 2dkiA1 VAL 248 HA -0.00 0.29 1.17 -0.75 4.13 4.83 2dkiA1 VAL 248 HB 0.05 -0.09 0.00 -0.04 2.12 2.04 2dkiA1 VAL 248 HG13 0.19 -0.01 -0.25 -0.04 0.97 0.86 2dkiA1 VAL 248 HG23 0.18 0.04 -0.35 -0.04 0.95 0.78 2dkiA1 ALA 249 H -0.08 0.55 0.34 -0.55 8.40 8.66 2dkiA1 ALA 249 HA 0.09 0.13 0.98 -0.75 4.34 4.79 2dkiA1 ALA 249 HB3 0.09 -0.01 0.09 -0.04 1.41 1.53 2dkiA1 ILE 250 H 0.13 0.94 0.43 -0.55 8.25 9.21 2dkiA1 ILE 250 HA 0.23 0.22 1.25 -0.75 4.18 5.13 2dkiA1 ILE 250 HB 0.06 -0.07 0.13 -0.04 1.89 1.96 2dkiA1 ILE 250 HG12 0.04 -0.01 -0.23 -0.04 1.49 1.25 2dkiA1 ILE 250 HG13 0.00 -0.03 -0.37 -0.04 1.21 0.77 2dkiA1 ILE 250 HG23 0.08 0.01 -0.29 -0.04 0.93 0.69 2dkiA1 ILE 250 HD13 -0.50 -0.00 -0.20 -0.04 0.88 0.15 2dkiA1 GLN 251 H 0.16 0.83 0.41 -0.55 8.47 9.33 2dkiA1 GLN 251 HA 0.10 0.08 0.98 -0.75 4.36 4.76 2dkiA1 GLN 251 HB2 0.09 0.04 0.24 -0.04 2.15 2.47 2dkiA1 GLN 251 HB3 0.06 -0.00 0.02 -0.04 2.02 2.05 2dkiA1 GLN 251 HG2 0.10 -0.00 -0.02 -0.04 2.40 2.44 2dkiA1 GLN 251 HG3 0.14 -0.03 -0.15 -0.04 2.39 2.31 2dkiA1 GLN 251 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.91 2dkiA1 GLN 251 HE22 0.05 -0.00 -0.03 -0.04 7.69 7.67 2dkiA1 SER 252 H 0.06 0.42 0.15 -0.55 8.46 8.54 2dkiA1 SER 252 HA 0.06 0.15 0.74 -0.75 4.49 4.68 2dkiA1 SER 252 HB2 0.06 -0.04 0.06 -0.04 3.95 3.99 2dkiA1 SER 252 HB3 0.08 0.08 -0.29 -0.04 3.93 3.75 2dkiA1 GLU 253 H 0.03 0.20 0.12 -0.55 8.60 8.41 2dkiA1 GLU 253 HA 0.01 0.07 0.43 -0.75 4.29 4.05 2dkiA1 GLU 253 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 2dkiA1 GLU 253 HB3 0.00 0.02 0.08 -0.04 1.99 2.05 2dkiA1 GLU 253 HG2 0.02 0.02 0.07 -0.04 2.34 2.41 2dkiA1 GLU 253 HG3 0.03 -0.02 0.11 -0.04 2.34 2.42 2dkiA1 GLN 254 H 0.02 0.10 -0.30 -0.55 8.47 7.74 2dkiA1 GLN 254 HA -0.01 0.18 0.77 -0.75 4.36 4.54 2dkiA1 GLN 254 HB2 -0.01 -0.02 0.12 -0.04 2.15 2.19 2dkiA1 GLN 254 HB3 -0.02 -0.02 -0.02 -0.04 2.02 1.92 2dkiA1 GLN 254 HG2 0.02 0.00 -0.27 -0.04 2.40 2.11 2dkiA1 GLN 254 HG3 0.00 -0.01 -0.60 -0.04 2.39 1.74 2dkiA1 GLN 254 HE21 -0.01 0.10 0.07 -0.04 6.97 7.09 2dkiA1 GLN 254 HE22 -0.01 0.31 0.10 -0.04 7.69 8.05 2dkiA1 GLY 255 H 0.01 0.41 -0.46 -0.55 8.43 7.84 2dkiA1 GLY 255 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.79 2dkiA1 GLY 255 HA3 -0.00 0.24 0.90 -0.51 4.01 4.64 2dkiA1 ASN 256 H 0.01 0.17 0.23 -0.55 8.53 8.39 2dkiA1 ASN 256 HA 0.09 0.31 1.16 -0.75 4.76 5.57 2dkiA1 ASN 256 HB2 0.06 -0.09 0.16 -0.04 2.88 2.98 2dkiA1 ASN 256 HB3 0.17 0.08 0.10 -0.04 2.79 3.10 2dkiA1 ASN 256 HD21 0.02 0.02 -0.01 -0.04 7.03 7.01 2dkiA1 ASN 256 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 2dkiA1 VAL 257 H 0.15 0.76 0.42 -0.55 8.24 9.02 2dkiA1 VAL 257 HA 0.30 0.28 1.12 -0.75 4.13 5.08 2dkiA1 VAL 257 HB 0.09 -0.01 -0.02 -0.04 2.12 2.15 2dkiA1 VAL 257 HG13 0.28 -0.02 -0.22 -0.04 0.97 0.97 2dkiA1 VAL 257 HG23 0.11 -0.02 -0.24 -0.04 0.95 0.76 2dkiA1 LEU 258 H 0.33 0.57 0.40 -0.55 8.37 9.13 2dkiA1 LEU 258 HA 0.11 0.30 1.20 -0.75 4.35 5.20 2dkiA1 LEU 258 HB2 0.06 -0.01 0.01 -0.04 1.64 1.65 2dkiA1 LEU 258 HB3 0.11 -0.11 0.18 -0.04 1.64 1.79 2dkiA1 LEU 258 HG -0.00 0.00 -0.34 -0.04 1.64 1.26 2dkiA1 LEU 258 HD13 0.01 0.10 -0.05 -0.04 0.93 0.94 2dkiA1 LEU 258 HD23 -0.43 -0.02 -0.10 -0.04 0.89 0.30 2dkiA1 ILE 259 H 0.02 0.95 0.41 -0.55 8.25 9.08 2dkiA1 ILE 259 HA -0.19 0.25 1.14 -0.75 4.18 4.63 2dkiA1 ILE 259 HB -0.03 -0.09 0.22 -0.04 1.89 1.95 2dkiA1 ILE 259 HG12 -0.39 0.01 -0.11 -0.04 1.49 0.96 2dkiA1 ILE 259 HG13 -0.06 -0.04 -0.20 -0.04 1.21 0.86 2dkiA1 ILE 259 HG23 -0.22 0.02 -0.12 -0.04 0.93 0.57 2dkiA1 ILE 259 HD13 -0.14 -0.01 -0.15 -0.04 0.88 0.55 2dkiA1 ILE 260 H -0.08 0.63 0.26 -0.55 8.25 8.52 2dkiA1 ILE 260 HA 0.01 0.21 0.94 -0.75 4.18 4.58 2dkiA1 ILE 260 HB 0.13 -0.10 0.07 -0.04 1.89 1.95 2dkiA1 ILE 260 HG12 0.16 -0.03 -0.42 -0.04 1.49 1.16 2dkiA1 ILE 260 HG13 0.26 -0.10 -0.15 -0.04 1.21 1.19 2dkiA1 ILE 260 HG23 0.05 0.00 -0.21 -0.04 0.93 0.72 2dkiA1 ILE 260 HD13 0.01 0.04 -0.10 -0.04 0.88 0.79 2dkiA1 PRO 261 HA -0.05 0.05 0.56 -0.51 4.44 4.49 2dkiA1 PRO 261 HB2 -0.04 0.03 -0.04 -0.04 2.28 2.18 2dkiA1 PRO 261 HB3 -0.04 0.13 -0.09 -0.04 2.02 1.99 2dkiA1 PRO 261 HG2 -0.02 -0.03 -0.02 -0.04 2.03 1.92 2dkiA1 PRO 261 HG3 -0.01 0.05 -0.26 -0.04 2.03 1.77 2dkiA1 PRO 261 HD2 -0.01 -0.04 0.11 -0.04 3.68 3.70 2dkiA1 PRO 261 HD3 -0.00 0.41 -0.22 -0.04 3.65 3.80 2dkiA1 ARG 262 H -0.02 0.47 0.24 -0.55 8.46 8.60 2dkiA1 ARG 262 HA -0.00 0.13 0.78 -0.75 4.34 4.49 2dkiA1 ARG 262 HB2 0.01 0.09 -0.27 -0.04 1.90 1.69 2dkiA1 ARG 262 HB3 0.00 -0.09 -0.01 -0.04 1.80 1.66 2dkiA1 ARG 262 HG2 -0.00 0.10 -0.19 -0.04 1.67 1.54 2dkiA1 ARG 262 HG3 0.02 -0.07 -0.27 -0.04 1.67 1.31 2dkiA1 ARG 262 HD2 0.00 0.12 -0.26 -0.04 3.22 3.04 2dkiA1 ARG 262 HD3 0.00 -0.04 -0.19 -0.04 3.22 2.95 2dkiA1 GLU 263 H 0.00 0.01 0.13 -0.55 8.60 8.19 2dkiA1 GLU 263 HA 0.01 0.10 0.42 -0.75 4.29 4.07 2dkiA1 GLU 263 HB2 0.02 0.37 0.15 -0.04 2.09 2.59 2dkiA1 GLU 263 HB3 0.02 0.03 0.30 -0.04 1.99 2.30 2dkiA1 GLU 263 HG2 0.00 0.02 -0.02 -0.04 2.34 2.30 2dkiA1 GLU 263 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 2dkiA1 GLY 264 H -0.02 0.28 0.19 -0.55 8.43 8.34 2dkiA1 GLY 264 HA2 -0.02 0.07 0.41 -0.51 4.01 3.95 2dkiA1 GLY 264 HA3 0.00 0.10 0.84 -0.51 4.01 4.44 2dkiA1 GLY 265 H -0.08 0.34 -0.06 -0.55 8.43 8.09 2dkiA1 GLY 265 HA2 -0.15 0.06 0.35 -0.51 4.01 3.75 2dkiA1 GLY 265 HA3 -0.30 0.08 0.48 -0.51 4.01 3.76 2dkiA1 HIS 266 H -0.05 -0.03 -0.47 -0.55 8.41 7.31 2dkiA1 HIS 266 HA 0.01 0.23 0.99 -0.75 4.63 5.11 2dkiA1 HIS 266 HB2 0.01 -0.07 0.05 -0.04 3.26 3.21 2dkiA1 HIS 266 HB3 0.02 -0.05 -0.02 -0.04 3.20 3.11 2dkiA1 HIS 266 HD2 0.00 0.00 0.01 -0.04 6.97 6.94 2dkiA1 HIS 266 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.65 2dkiA1 LEU 267 H 0.09 0.02 0.05 -0.55 8.37 7.99 2dkiA1 LEU 267 HA 0.09 0.14 0.51 -0.75 4.35 4.33 2dkiA1 LEU 267 HB2 0.06 -0.02 0.10 -0.04 1.64 1.74 2dkiA1 LEU 267 HB3 0.03 0.02 -0.01 -0.04 1.64 1.64 2dkiA1 LEU 267 HG 0.06 0.03 -0.11 -0.04 1.64 1.57 2dkiA1 LEU 267 HD13 0.08 0.03 -0.16 -0.04 0.93 0.83 2dkiA1 LEU 267 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.78 2dkiA1 VAL 268 H 0.09 0.49 0.42 -0.55 8.24 8.69 2dkiA1 VAL 268 HA -0.03 0.08 0.93 -0.75 4.13 4.36 2dkiA1 VAL 268 HB 0.10 -0.06 0.08 -0.04 2.12 2.19 2dkiA1 VAL 268 HG13 -0.48 -0.02 -0.21 -0.04 0.97 0.22 2dkiA1 VAL 268 HG23 0.00 0.05 -0.19 -0.04 0.95 0.77 2dkiA1 ARG 269 H -0.09 0.75 0.32 -0.55 8.46 8.90 2dkiA1 ARG 269 HA 0.09 0.25 1.19 -0.75 4.34 5.12 2dkiA1 ARG 269 HB2 0.03 -0.07 -0.04 -0.04 1.90 1.78 2dkiA1 ARG 269 HB3 0.04 0.10 0.13 -0.04 1.80 2.03 2dkiA1 ARG 269 HG2 -0.09 -0.02 -0.38 -0.04 1.67 1.14 2dkiA1 ARG 269 HG3 -0.05 -0.01 -0.12 -0.04 1.67 1.45 2dkiA1 ARG 269 HD2 0.10 -0.02 -0.13 -0.04 3.22 3.13 2dkiA1 ARG 269 HD3 -0.44 -0.04 -0.15 -0.04 3.22 2.54 2dkiA1 PHE 270 H 0.21 0.51 0.34 -0.55 8.34 8.85 2dkiA1 PHE 270 HA 0.12 0.34 1.11 -0.75 4.62 5.43 2dkiA1 PHE 270 HB2 0.04 -0.04 0.14 -0.04 3.15 3.25 2dkiA1 PHE 270 HB3 0.07 0.00 -0.07 -0.04 3.06 3.01 2dkiA1 PHE 270 HD2 0.02 0.03 -0.14 -0.04 7.28 7.15 2dkiA1 PHE 270 HE2 -0.06 -0.00 -0.16 -0.04 7.38 7.12 2dkiA1 PHE 270 HZ -0.03 -0.01 -0.16 -0.04 7.32 7.08 2dkiA1 TYR 271 H 0.41 0.71 0.34 -0.55 8.29 9.20 2dkiA1 TYR 271 HA 0.31 0.19 0.96 -0.75 4.56 5.28 2dkiA1 TYR 271 HB2 0.09 -0.02 0.25 -0.04 3.06 3.34 2dkiA1 TYR 271 HB3 0.15 -0.01 -0.01 -0.04 2.98 3.07 2dkiA1 TYR 271 HD2 0.02 0.07 -0.13 -0.04 7.15 7.07 2dkiA1 TYR 271 HE2 0.08 -0.02 -0.11 -0.04 6.85 6.75 2dkiA1 VAL 272 H 0.38 0.80 0.32 -0.55 8.24 9.18 2dkiA1 VAL 272 HA 0.27 0.21 1.00 -0.75 4.13 4.86 2dkiA1 VAL 272 HB 0.14 -0.13 0.22 -0.04 2.12 2.32 2dkiA1 VAL 272 HG13 0.04 0.06 -0.04 -0.04 0.97 0.98 2dkiA1 VAL 272 HG23 0.12 0.01 -0.10 -0.04 0.95 0.94 2dkiA1 GLU 273 H 0.11 0.58 0.34 -0.55 8.60 9.08 2dkiA1 GLU 273 HA -0.96 0.03 0.64 -0.75 4.29 3.25 2dkiA1 GLU 273 HB2 -0.64 -0.03 0.12 -0.04 2.09 1.51 2dkiA1 GLU 273 HB3 -0.24 -0.06 0.25 -0.04 1.99 1.90 2dkiA1 GLU 273 HG2 -0.45 0.13 -0.02 -0.04 2.34 1.95 2dkiA1 GLU 273 HG3 -1.26 -0.05 0.14 -0.04 2.34 1.13 2dkiA1 MET 274 H -0.54 0.56 0.43 -0.55 8.47 8.37 2dkiA1 MET 274 HA -0.13 0.21 0.79 -0.75 4.52 4.63 2dkiA1 MET 274 HB2 -0.09 -0.04 -0.15 -0.04 2.15 1.82 2dkiA1 MET 274 HB3 -0.06 -0.18 0.14 -0.04 2.03 1.89 2dkiA1 MET 274 HG2 -0.03 0.12 -0.15 -0.04 2.63 2.52 2dkiA1 MET 274 HG3 -0.01 0.06 -0.37 -0.04 2.56 2.19 2dkiA1 MET 274 HE3 0.10 -0.03 -0.43 -0.04 2.10 1.70 2dkiA1 ASP 275 H -0.08 0.09 0.07 -0.55 8.40 7.93 2dkiA1 ASP 275 HA -0.05 0.06 0.21 -0.75 4.63 4.08 2dkiA1 ASP 275 HB2 -0.10 -0.14 -0.22 -0.04 2.71 2.20 2dkiA1 ASP 275 HB3 -0.13 0.26 0.48 -0.04 2.70 3.26 2dkiA1 ARG 286 HA 0.02 0.01 0.16 -0.75 4.34 3.77 2dkiA1 ARG 286 HB2 0.02 -0.00 0.07 -0.04 1.90 1.95 2dkiA1 ARG 286 HB3 0.07 -0.03 -0.00 -0.04 1.80 1.80 2dkiA1 ARG 286 HG2 0.05 -0.02 -0.02 -0.04 1.67 1.64 2dkiA1 ARG 286 HG3 0.04 0.01 0.35 -0.04 1.67 2.04 2dkiA1 ARG 286 HD2 0.02 0.00 0.13 -0.04 3.22 3.33 2dkiA1 ARG 286 HD3 0.02 0.02 0.11 -0.04 3.22 3.33 2dkiA1 ASN 287 H 0.05 0.23 0.11 -0.55 8.53 8.37 2dkiA1 ASN 287 HA 0.03 -0.03 0.31 -0.75 4.76 4.31 2dkiA1 ASN 287 HB2 0.02 -0.04 -0.17 -0.04 2.88 2.64 2dkiA1 ASN 287 HB3 0.02 0.26 0.23 -0.04 2.79 3.26 2dkiA1 ASN 287 HD21 0.00 -0.04 0.06 -0.04 7.03 7.01 2dkiA1 ASN 287 HD22 0.01 0.05 0.09 -0.04 7.74 7.84 2dkiA1 ILE 288 H 0.10 0.24 -0.07 -0.55 8.25 7.97 2dkiA1 ILE 288 HA 0.02 0.08 0.68 -0.75 4.18 4.21 2dkiA1 ILE 288 HB 0.05 0.14 -0.09 -0.04 1.89 1.95 2dkiA1 ILE 288 HG12 0.01 -0.08 0.06 -0.04 1.49 1.43 2dkiA1 ILE 288 HG13 0.06 0.01 -0.07 -0.04 1.21 1.17 2dkiA1 ILE 288 HG23 0.17 -0.02 -0.18 -0.04 0.93 0.85 2dkiA1 ILE 288 HD13 0.13 -0.01 -0.43 -0.04 0.88 0.53 2dkiA1 THR 289 H -0.07 0.13 0.12 -0.55 8.28 7.91 2dkiA1 THR 289 HA -0.14 0.34 1.01 -0.75 4.39 4.84 2dkiA1 THR 289 HB -0.21 -0.10 0.15 -0.04 4.32 4.12 2dkiA1 THR 289 HG23 -0.01 0.05 -0.15 -0.04 1.22 1.07 2dkiA1 VAL 290 H -0.81 0.22 0.15 -0.55 8.24 7.26 2dkiA1 VAL 290 HA -1.10 0.14 0.39 -0.75 4.13 2.80 2dkiA1 VAL 290 HB -0.49 -0.01 0.06 -0.04 2.12 1.64 2dkiA1 VAL 290 HG13 -0.55 0.02 -0.06 -0.04 0.97 0.35 2dkiA1 VAL 290 HG23 -1.48 0.03 0.08 -0.04 0.95 -0.47 2dkiA1 GLU 291 H -0.31 0.11 -0.03 -0.55 8.60 7.83 2dkiA1 GLU 291 HA -0.18 0.10 0.32 -0.75 4.29 3.78 2dkiA1 GLU 291 HB2 -0.14 -0.05 0.03 -0.04 2.09 1.89 2dkiA1 GLU 291 HB3 -0.11 0.09 -0.02 -0.04 1.99 1.91 2dkiA1 GLU 291 HG2 -0.09 0.07 0.02 -0.04 2.34 2.30 2dkiA1 GLU 291 HG3 -0.12 0.06 0.04 -0.04 2.34 2.28 2dkiA1 GLN 292 H -0.19 0.03 -0.50 -0.55 8.47 7.27 2dkiA1 GLN 292 HA -0.09 0.10 0.42 -0.75 4.36 4.03 2dkiA1 GLN 292 HB2 -0.10 0.10 0.11 -0.04 2.15 2.21 2dkiA1 GLN 292 HB3 -0.06 0.09 0.03 -0.04 2.02 2.03 2dkiA1 GLN 292 HG2 -0.06 0.08 0.01 -0.04 2.40 2.39 2dkiA1 GLN 292 HG3 -0.09 -0.14 0.01 -0.04 2.39 2.13 2dkiA1 GLN 292 HE21 -0.02 0.15 0.04 -0.04 6.97 7.11 2dkiA1 GLN 292 HE22 -0.03 0.01 0.02 -0.04 7.69 7.64 2dkiA1 LEU 293 H -0.20 0.36 -0.11 -0.55 8.37 7.87 2dkiA1 LEU 293 HA -0.06 0.06 0.40 -0.75 4.35 3.99 2dkiA1 LEU 293 HB2 -0.22 0.11 0.19 -0.04 1.64 1.69 2dkiA1 LEU 293 HB3 -0.06 -0.02 -0.03 -0.04 1.64 1.49 2dkiA1 LEU 293 HG -0.13 0.15 0.05 -0.04 1.64 1.67 2dkiA1 LEU 293 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.84 2dkiA1 LEU 293 HD23 0.05 0.00 0.01 -0.04 0.89 0.91 2dkiA1 ILE 294 H -0.19 0.64 -0.08 -0.55 8.25 8.07 2dkiA1 ILE 294 HA -0.20 0.02 0.33 -0.75 4.18 3.57 2dkiA1 ILE 294 HB -0.15 0.06 0.09 -0.04 1.89 1.85 2dkiA1 ILE 294 HG12 -0.17 -0.01 -0.07 -0.04 1.49 1.20 2dkiA1 ILE 294 HG13 -0.21 0.12 -0.08 -0.04 1.21 0.99 2dkiA1 ILE 294 HG23 -0.13 -0.00 -0.13 -0.04 0.93 0.63 2dkiA1 ILE 294 HD13 -0.15 -0.02 -0.14 -0.04 0.88 0.53 2dkiA1 ALA 295 H -0.11 0.56 -0.18 -0.55 8.40 8.12 2dkiA1 ALA 295 HA -0.07 -0.00 0.39 -0.75 4.34 3.90 2dkiA1 ALA 295 HB3 -0.07 0.02 0.13 -0.04 1.41 1.45 2dkiA1 THR 296 H -0.08 0.55 -0.18 -0.55 8.28 8.03 2dkiA1 THR 296 HA -0.04 0.04 0.47 -0.75 4.39 4.10 2dkiA1 THR 296 HB -0.04 0.05 0.16 -0.04 4.32 4.44 2dkiA1 THR 296 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.16 2dkiA1 ALA 297 H -0.11 0.63 -0.06 -0.55 8.40 8.32 2dkiA1 ALA 297 HA -0.07 0.01 0.34 -0.75 4.34 3.86 2dkiA1 ALA 297 HB3 -0.31 0.01 0.03 -0.04 1.41 1.09 2dkiA1 GLN 298 H -0.11 0.59 -0.21 -0.55 8.47 8.19 2dkiA1 GLN 298 HA -0.06 -0.02 0.40 -0.75 4.36 3.93 2dkiA1 GLN 298 HB2 -0.05 0.12 0.17 -0.04 2.15 2.36 2dkiA1 GLN 298 HB3 -0.02 -0.06 0.03 -0.04 2.02 1.94 2dkiA1 GLN 298 HG2 -0.07 -0.08 0.09 -0.04 2.40 2.30 2dkiA1 GLN 298 HG3 -0.11 0.26 0.08 -0.04 2.39 2.57 2dkiA1 GLN 298 HE21 -0.05 -0.10 0.04 -0.04 6.97 6.82 2dkiA1 GLN 298 HE22 -0.05 0.41 0.17 -0.04 7.69 8.18 2dkiA1 ARG 299 H -0.03 0.51 -0.10 -0.55 8.46 8.28 2dkiA1 ARG 299 HA 0.02 -0.02 0.38 -0.75 4.34 3.96 2dkiA1 ARG 299 HB2 -0.02 0.15 0.22 -0.04 1.90 2.21 2dkiA1 ARG 299 HB3 -0.02 -0.05 0.00 -0.04 1.80 1.69 2dkiA1 ARG 299 HG2 -0.04 -0.05 0.06 -0.04 1.67 1.60 2dkiA1 ARG 299 HG3 -0.03 0.07 0.09 -0.04 1.67 1.76 2dkiA1 ARG 299 HD2 -0.03 -0.01 0.03 -0.04 3.22 3.17 2dkiA1 ARG 299 HD3 -0.04 -0.07 0.01 -0.04 3.22 3.08 2dkiA1 VAL 300 H -0.02 0.50 -0.29 -0.55 8.24 7.88 2dkiA1 VAL 300 HA 0.03 -0.06 0.30 -0.75 4.13 3.63 2dkiA1 VAL 300 HB -0.02 0.05 0.04 -0.04 2.12 2.15 2dkiA1 VAL 300 HG13 0.01 -0.04 -0.33 -0.04 0.97 0.58 2dkiA1 VAL 300 HG23 0.01 0.04 -0.29 -0.04 0.95 0.67 2dkiA1 LEU 301 H -0.04 0.65 -0.09 -0.55 8.37 8.35 2dkiA1 LEU 301 HA -0.11 -0.03 0.35 -0.75 4.35 3.81 2dkiA1 LEU 301 HB2 -0.05 0.11 0.02 -0.04 1.64 1.68 2dkiA1 LEU 301 HB3 -0.05 -0.17 -0.07 -0.04 1.64 1.31 2dkiA1 LEU 301 HG -0.15 0.13 -0.04 -0.04 1.64 1.54 2dkiA1 LEU 301 HD13 -0.09 -0.05 -0.20 -0.04 0.93 0.54 2dkiA1 LEU 301 HD23 -0.70 -0.03 -0.13 -0.04 0.89 -0.01 2dkiA1 HIS 302 H 0.13 0.32 -0.51 -0.55 8.41 7.80 2dkiA1 HIS 302 HA -0.00 -0.05 0.29 -0.75 4.63 4.11 2dkiA1 HIS 302 HB2 -0.01 0.06 0.15 -0.04 3.26 3.42 2dkiA1 HIS 302 HB3 0.01 0.15 0.12 -0.04 3.20 3.43 2dkiA1 HIS 302 HD2 -0.02 -0.04 -0.02 -0.04 6.97 6.84 2dkiA1 HIS 302 HE1 -0.02 -0.04 -0.00 -0.04 7.75 7.64 2dkiA1 PRO 303 HA -1.36 0.04 0.32 -0.51 4.44 2.93 2dkiA1 PRO 303 HB2 -0.36 -0.04 0.10 -0.04 2.28 1.94 2dkiA1 PRO 303 HB3 -0.28 0.03 0.12 -0.04 2.02 1.85 2dkiA1 PRO 303 HG2 -0.76 0.00 -0.02 -0.04 2.03 1.21 2dkiA1 PRO 303 HG3 -0.21 -0.01 0.09 -0.04 2.03 1.86 2dkiA1 PRO 303 HD2 -0.07 0.15 0.32 -0.04 3.68 4.04 2dkiA1 PRO 303 HD3 0.03 0.04 0.38 -0.04 3.65 4.05 2dkiA1 TYR 304 H -0.10 0.65 0.15 -0.55 8.29 8.44 2dkiA1 TYR 304 HA 0.01 -0.02 0.54 -0.75 4.56 4.33 2dkiA1 TYR 304 HB2 0.01 0.26 0.08 -0.04 3.06 3.38 2dkiA1 TYR 304 HB3 0.12 -0.21 -0.03 -0.04 2.98 2.81 2dkiA1 TYR 304 HD2 0.12 0.13 -0.10 -0.04 7.15 7.25 2dkiA1 TYR 304 HE2 0.34 0.07 -0.01 -0.04 6.85 7.21 2dkiA1 LYS 305 H 0.11 0.03 0.17 -0.55 8.42 8.17 2dkiA1 LYS 305 HA 0.01 0.22 0.78 -0.75 4.32 4.58 2dkiA1 LYS 305 HB2 0.03 -0.07 0.07 -0.04 1.87 1.86 2dkiA1 LYS 305 HB3 0.01 0.01 -0.05 -0.04 1.79 1.72 2dkiA1 LYS 305 HG2 -0.04 0.08 -0.14 -0.04 1.46 1.32 2dkiA1 LYS 305 HG3 -0.03 0.06 0.01 -0.04 1.46 1.47 2dkiA1 LYS 305 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 2dkiA1 LYS 305 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 2dkiA1 LYS 305 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.91 2dkiA1 LYS 305 HE3 -0.04 0.04 -0.00 -0.04 2.99 2.95 2dkiA1 LEU 306 H -0.01 0.24 0.09 -0.55 8.37 8.14 2dkiA1 LEU 306 HA 0.01 0.22 0.93 -0.75 4.35 4.76 2dkiA1 LEU 306 HB2 -0.07 0.05 -0.20 -0.04 1.64 1.38 2dkiA1 LEU 306 HB3 -0.10 0.00 0.07 -0.04 1.64 1.58 2dkiA1 LEU 306 HG -0.13 -0.09 -0.34 -0.04 1.64 1.04 2dkiA1 LEU 306 HD13 0.02 0.02 -0.24 -0.04 0.93 0.68 2dkiA1 LEU 306 HD23 -0.48 0.01 -0.17 -0.04 0.89 0.21 2dkiA1 GLU 307 H 0.01 0.83 0.18 -0.55 8.60 9.07 2dkiA1 GLU 307 HA -0.02 0.15 0.90 -0.75 4.29 4.56 2dkiA1 GLU 307 HB2 0.00 -0.00 -0.02 -0.04 2.09 2.03 2dkiA1 GLU 307 HB3 0.01 0.05 0.22 -0.04 1.99 2.23 2dkiA1 GLU 307 HG2 -0.00 -0.06 -0.18 -0.04 2.34 2.06 2dkiA1 GLU 307 HG3 -0.01 0.05 -0.08 -0.04 2.34 2.26 2dkiA1 VAL 308 H -0.04 0.22 0.01 -0.55 8.24 7.88 2dkiA1 VAL 308 HA -0.00 0.01 0.53 -0.75 4.13 3.91 2dkiA1 VAL 308 HB -0.06 0.00 0.06 -0.04 2.12 2.07 2dkiA1 VAL 308 HG13 -0.03 -0.00 -0.31 -0.04 0.97 0.59 2dkiA1 VAL 308 HG23 -0.09 0.01 -0.14 -0.04 0.95 0.68 2dkiA1 LYS 309 H 0.01 0.47 0.45 -0.55 8.42 8.81 2dkiA1 LYS 309 HA -0.01 0.14 0.85 -0.75 4.32 4.55 2dkiA1 LYS 309 HB2 0.01 0.16 0.19 -0.04 1.87 2.19 2dkiA1 LYS 309 HB3 0.00 -0.06 0.07 -0.04 1.79 1.76 2dkiA1 LYS 309 HG2 0.01 0.04 0.09 -0.04 1.46 1.56 2dkiA1 LYS 309 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.39 2dkiA1 LYS 309 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.61 2dkiA1 LYS 309 HD3 -0.00 0.04 -0.30 -0.04 1.68 1.37 2dkiA1 LYS 309 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 2dkiA1 LYS 309 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2dkiA1 ASN 310 H 0.02 0.33 0.29 -0.55 8.53 8.62 2dkiA1 ASN 310 HA 0.02 0.13 0.65 -0.75 4.76 4.80 2dkiA1 ASN 310 HB2 0.02 0.12 -0.13 -0.04 2.88 2.85 2dkiA1 ASN 310 HB3 0.03 -0.03 0.04 -0.04 2.79 2.79 2dkiA1 ASN 310 HD21 0.04 0.01 -0.04 -0.04 7.03 6.99 2dkiA1 ASN 310 HD22 0.02 0.06 0.02 -0.04 7.74 7.80 2dkiA1 VAL 311 H 0.04 0.21 0.04 -0.55 8.24 7.98 2dkiA1 VAL 311 HA 0.10 0.32 1.13 -0.75 4.13 4.92 2dkiA1 VAL 311 HB 0.03 -0.03 0.13 -0.04 2.12 2.21 2dkiA1 VAL 311 HG13 0.12 0.01 -0.11 -0.04 0.97 0.94 2dkiA1 VAL 311 HG23 -0.03 -0.02 -0.24 -0.04 0.95 0.62 2dkiA1 PRO 312 HA 0.13 0.04 0.43 -0.51 4.44 4.53 2dkiA1 PRO 312 HB2 0.16 0.01 -0.01 -0.04 2.28 2.40 2dkiA1 PRO 312 HB3 0.10 0.01 0.07 -0.04 2.02 2.16 2dkiA1 PRO 312 HG2 0.09 0.03 -0.06 -0.04 2.03 2.05 2dkiA1 PRO 312 HG3 0.08 0.01 -0.03 -0.04 2.03 2.05 2dkiA1 PRO 312 HD2 0.14 0.39 0.05 -0.04 3.68 4.23 2dkiA1 PRO 312 HD3 0.09 0.08 -0.21 -0.04 3.65 3.58 2dkiA1 TRP 313 H 0.31 0.37 -0.14 -0.55 7.97 7.96 2dkiA1 TRP 313 HA 0.09 0.11 0.63 -0.75 4.62 4.70 2dkiA1 TRP 313 HB2 0.02 0.13 -0.37 -0.04 3.23 2.97 2dkiA1 TRP 313 HB3 0.03 -0.07 -0.10 -0.04 3.23 3.05 2dkiA1 TRP 313 HD1 -0.04 0.05 0.06 -0.04 7.22 7.25 2dkiA1 TRP 313 HE1 -0.08 -0.04 -0.03 -0.04 10.20 10.01 2dkiA1 TRP 313 HE3 0.02 -0.09 -0.36 -0.04 7.59 7.12 2dkiA1 TRP 313 HZ2 -0.09 -0.07 -0.10 -0.04 7.44 7.15 2dkiA1 TRP 313 HZ3 -0.07 -0.02 -0.20 -0.04 7.13 6.81 2dkiA1 TRP 313 HH2 -0.09 -0.05 -0.09 -0.04 7.19 6.92 2dkiA1 TRP 314 H -1.05 0.35 0.25 -0.55 7.97 6.98 2dkiA1 TRP 314 HA -0.46 0.30 0.77 -0.75 4.62 4.47 2dkiA1 TRP 314 HB2 -0.17 0.05 0.16 -0.04 3.23 3.22 2dkiA1 TRP 314 HB3 -0.12 0.04 -0.10 -0.04 3.23 3.00 2dkiA1 TRP 314 HD1 -0.14 0.04 -0.09 -0.04 7.22 6.98 2dkiA1 TRP 314 HE1 -0.10 0.01 0.01 -0.04 10.20 10.08 2dkiA1 TRP 314 HE3 -0.14 0.12 -0.09 -0.04 7.59 7.43 2dkiA1 TRP 314 HZ2 -0.08 0.00 0.03 -0.04 7.44 7.36 2dkiA1 TRP 314 HZ3 -0.07 0.04 -0.25 -0.04 7.13 6.82 2dkiA1 TRP 314 HH2 -0.06 0.31 0.03 -0.04 7.19 7.42 2dkiA1 SER 315 H -0.27 0.58 0.40 -0.55 8.46 8.63 2dkiA1 SER 315 HA -1.05 0.13 0.56 -0.75 4.49 3.38 2dkiA1 SER 315 HB2 -1.04 0.12 -0.09 -0.04 3.95 2.90 2dkiA1 SER 315 HB3 -0.59 -0.02 -0.07 -0.04 3.93 3.21 2dkiA1 VAL 316 H -0.14 0.21 0.13 -0.55 8.24 7.89 2dkiA1 VAL 316 HA 0.16 0.33 1.09 -0.75 4.13 4.95 2dkiA1 VAL 316 HB 0.02 -0.02 0.15 -0.04 2.12 2.23 2dkiA1 VAL 316 HG13 0.12 0.01 -0.24 -0.04 0.97 0.81 2dkiA1 VAL 316 HG23 0.07 -0.00 -0.23 -0.04 0.95 0.75 2dkiA1 TYR 317 H 0.39 0.49 0.18 -0.55 8.29 8.80 2dkiA1 TYR 317 HA 0.16 0.05 0.64 -0.75 4.56 4.66 2dkiA1 TYR 317 HB2 0.24 -0.01 0.04 -0.04 3.06 3.29 2dkiA1 TYR 317 HB3 0.35 -0.00 0.17 -0.04 2.98 3.46 2dkiA1 TYR 317 HD2 0.18 0.02 -0.02 -0.04 7.15 7.30 2dkiA1 TYR 317 HE2 0.06 0.00 -0.03 -0.04 6.85 6.84 2dkiA1 GLU 318 H 0.26 0.26 0.15 -0.55 8.60 8.72 2dkiA1 GLU 318 HA 0.09 0.19 0.87 -0.75 4.29 4.70 2dkiA1 GLU 318 HB2 0.11 -0.06 -0.19 -0.04 2.09 1.90 2dkiA1 GLU 318 HB3 0.09 0.01 0.13 -0.04 1.99 2.17 2dkiA1 GLU 318 HG2 0.05 -0.06 -0.17 -0.04 2.34 2.11 2dkiA1 GLU 318 HG3 0.04 0.23 0.02 -0.04 2.34 2.60 2dkiA1 ILE 319 H -0.02 0.27 0.14 -0.55 8.25 8.10 2dkiA1 ILE 319 HA 0.05 0.13 0.70 -0.75 4.18 4.31 2dkiA1 ILE 319 HB 0.07 0.09 0.02 -0.04 1.89 2.03 2dkiA1 ILE 319 HG12 0.03 0.09 -0.44 -0.04 1.49 1.13 2dkiA1 ILE 319 HG13 0.15 -0.03 -0.13 -0.04 1.21 1.15 2dkiA1 ILE 319 HG23 0.17 -0.04 -0.24 -0.04 0.93 0.78 2dkiA1 ILE 319 HD13 -0.33 -0.03 -0.01 -0.04 0.88 0.47 2dkiA1 GLY 320 H 0.04 0.13 0.05 -0.55 8.43 8.11 2dkiA1 GLY 320 HA2 0.04 0.02 0.60 -0.51 4.01 4.16 2dkiA1 GLY 320 HA3 0.03 0.31 0.04 -0.51 4.01 3.88 2dkiA1 GLN 321 H 0.04 0.16 0.10 -0.55 8.47 8.23 2dkiA1 GLN 321 HA 0.01 0.30 0.72 -0.75 4.36 4.64 2dkiA1 GLN 321 HB2 0.06 -0.01 0.24 -0.04 2.15 2.41 2dkiA1 GLN 321 HB3 0.06 0.11 0.13 -0.04 2.02 2.29 2dkiA1 GLN 321 HG2 0.09 -0.13 0.02 -0.04 2.40 2.33 2dkiA1 GLN 321 HG3 0.08 0.04 0.11 -0.04 2.39 2.57 2dkiA1 GLN 321 HE21 0.14 0.09 -0.09 -0.04 6.97 7.07 2dkiA1 GLN 321 HE22 0.10 0.04 0.01 -0.04 7.69 7.79 2dkiA1 ARG 322 H -0.01 0.22 0.22 -0.55 8.46 8.34 2dkiA1 ARG 322 HA 0.03 0.31 0.70 -0.75 4.34 4.63 2dkiA1 ARG 322 HB2 0.02 -0.06 -0.19 -0.04 1.90 1.62 2dkiA1 ARG 322 HB3 0.03 -0.07 -0.52 -0.04 1.80 1.20 2dkiA1 ARG 322 HG2 0.03 0.01 -0.52 -0.04 1.67 1.14 2dkiA1 ARG 322 HG3 0.03 -0.04 -0.58 -0.04 1.67 1.03 2dkiA1 ARG 322 HD2 0.03 -0.04 -0.19 -0.04 3.22 2.97 2dkiA1 ARG 322 HD3 0.03 0.18 -0.30 -0.04 3.22 3.09 2dkiA1 ILE 323 H 0.05 0.45 0.20 -0.55 8.25 8.39 2dkiA1 ILE 323 HA 0.12 0.11 0.53 -0.75 4.18 4.17 2dkiA1 ILE 323 HB 0.10 0.02 -0.13 -0.04 1.89 1.84 2dkiA1 ILE 323 HG12 0.20 0.39 -0.02 -0.04 1.49 2.01 2dkiA1 ILE 323 HG13 0.30 0.05 0.24 -0.04 1.21 1.76 2dkiA1 ILE 323 HG23 0.07 0.00 -0.07 -0.04 0.93 0.90 2dkiA1 ILE 323 HD13 0.10 -0.04 -0.02 -0.04 0.88 0.87 2dkiA1 CYS 324 H 0.19 0.58 0.25 -0.55 8.50 8.97 2dkiA1 CYS 324 HA 0.09 0.22 0.66 -0.75 4.58 4.79 2dkiA1 CYS 324 HB2 0.27 0.05 0.09 -0.04 2.97 3.34 2dkiA1 CYS 324 HB3 0.14 -0.03 0.21 -0.04 2.97 3.25 2dkiA1 ALA 325 H 0.08 0.12 0.27 -0.55 8.40 8.32 2dkiA1 ALA 325 HA 0.04 0.12 0.58 -0.75 4.34 4.32 2dkiA1 ALA 325 HB3 0.03 0.00 0.14 -0.04 1.41 1.55 2dkiA1 LYS 326 H 0.11 0.11 0.03 -0.55 8.42 8.12 2dkiA1 LYS 326 HA 0.01 0.16 0.72 -0.75 4.32 4.45 2dkiA1 LYS 326 HB2 0.04 0.06 -0.18 -0.04 1.87 1.74 2dkiA1 LYS 326 HB3 0.08 0.04 0.01 -0.04 1.79 1.87 2dkiA1 LYS 326 HG2 0.06 0.21 0.01 -0.04 1.46 1.69 2dkiA1 LYS 326 HG3 0.08 -0.35 0.15 -0.04 1.46 1.29 2dkiA1 LYS 326 HD2 -0.00 0.02 0.13 -0.04 1.69 1.79 2dkiA1 LYS 326 HD3 0.02 0.10 -0.03 -0.04 1.68 1.73 2dkiA1 LYS 326 HE2 0.06 -0.22 0.05 -0.04 2.99 2.84 2dkiA1 LYS 326 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 2dkiA1 TYR 327 H 0.13 0.13 0.16 -0.55 8.29 8.15 2dkiA1 TYR 327 HA 0.08 0.23 0.99 -0.75 4.56 5.11 2dkiA1 TYR 327 HB2 -0.08 -0.07 0.11 -0.04 3.06 2.98 2dkiA1 TYR 327 HB3 0.20 0.04 0.25 -0.04 2.98 3.42 2dkiA1 TYR 327 HD2 -0.20 0.03 -0.41 -0.04 7.15 6.53 2dkiA1 TYR 327 HE2 -0.05 0.05 -0.12 -0.04 6.85 6.69 2dkiA1 ASP 328 H 0.15 0.16 -0.01 -0.55 8.40 8.15 2dkiA1 ASP 328 HA 0.04 0.33 1.00 -0.75 4.63 5.24 2dkiA1 ASP 328 HB2 -0.22 -0.08 0.21 -0.04 2.71 2.58 2dkiA1 ASP 328 HB3 0.26 0.01 -0.07 -0.04 2.70 2.86 2dkiA1 ASP 329 H -0.14 0.12 0.26 -0.55 8.40 8.09 2dkiA1 ASP 329 HA 0.01 0.29 0.71 -0.75 4.63 4.89 2dkiA1 ASP 329 HB2 0.02 0.07 0.22 -0.04 2.71 2.98 2dkiA1 ASP 329 HB3 -0.04 0.02 0.11 -0.04 2.70 2.75 2dkiA1 VAL 330 H 0.02 0.03 -0.47 -0.55 8.24 7.28 2dkiA1 VAL 330 HA 0.03 0.13 0.72 -0.75 4.13 4.24 2dkiA1 VAL 330 HB 0.10 -0.04 0.02 -0.04 2.12 2.16 2dkiA1 VAL 330 HG13 0.09 -0.00 -0.14 -0.04 0.97 0.88 2dkiA1 VAL 330 HG23 0.08 -0.01 -0.28 -0.04 0.95 0.69 2dkiA1 VAL 331 H 0.00 0.14 0.12 -0.55 8.24 7.95 2dkiA1 VAL 331 HA 0.01 0.13 0.27 -0.75 4.13 3.78 2dkiA1 VAL 331 HB -0.01 -0.06 0.08 -0.04 2.12 2.10 2dkiA1 VAL 331 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 2dkiA1 VAL 331 HG23 -0.00 0.02 0.05 -0.04 0.95 0.98 2dkiA1 ASP 332 H 0.00 0.02 -0.14 -0.55 8.40 7.73 2dkiA1 ASP 332 HA -0.01 -0.02 0.33 -0.75 4.63 4.18 2dkiA1 ASP 332 HB2 -0.03 -0.02 -0.14 -0.04 2.71 2.49 2dkiA1 ASP 332 HB3 -0.03 0.07 -0.13 -0.04 2.70 2.57 2dkiA1 ALA 333 H -0.01 0.07 0.16 -0.55 8.40 8.08 2dkiA1 ALA 333 HA -0.00 0.12 0.39 -0.75 4.34 4.10 2dkiA1 ALA 333 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 2dkiA1 VAL 334 H -0.03 0.08 -0.18 -0.55 8.24 7.57 2dkiA1 VAL 334 HA -0.05 0.16 0.85 -0.75 4.13 4.35 2dkiA1 VAL 334 HB -0.03 -0.06 0.10 -0.04 2.12 2.09 2dkiA1 VAL 334 HG13 -0.04 0.05 -0.05 -0.04 0.97 0.88 2dkiA1 VAL 334 HG23 -0.03 -0.01 -0.14 -0.04 0.95 0.74 2dkiA1 ALA 335 H -0.09 0.14 0.01 -0.55 8.40 7.91 2dkiA1 ALA 335 HA -0.15 -0.01 0.40 -0.75 4.34 3.83 2dkiA1 ALA 335 HB3 -0.53 0.03 0.05 -0.04 1.41 0.92 2dkiA1 THR 336 H -0.17 0.17 0.26 -0.55 8.28 7.99 2dkiA1 THR 336 HA -0.09 0.23 0.71 -0.75 4.39 4.49 2dkiA1 THR 336 HB -0.04 0.05 0.14 -0.04 4.32 4.43 2dkiA1 THR 336 HG23 -0.05 0.05 -0.17 -0.04 1.22 1.01 2dkiA1 PRO 337 HA 0.01 0.11 0.39 -0.51 4.44 4.44 2dkiA1 PRO 337 HB2 0.00 -0.00 0.04 -0.04 2.28 2.28 2dkiA1 PRO 337 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 2dkiA1 PRO 337 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 2dkiA1 PRO 337 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 2dkiA1 PRO 337 HD2 -0.02 0.09 0.19 -0.04 3.68 3.90 2dkiA1 PRO 337 HD3 -0.03 0.15 0.19 -0.04 3.65 3.92 2dkiA1 ASP 338 H -0.02 -0.04 -0.57 -0.55 8.40 7.22 2dkiA1 ASP 338 HA 0.01 0.31 1.00 -0.75 4.63 5.19 2dkiA1 ASP 338 HB2 -0.00 0.01 0.13 -0.04 2.71 2.81 2dkiA1 ASP 338 HB3 -0.00 -0.02 -0.05 -0.04 2.70 2.59 2dkiA1 SER 339 H -0.03 0.49 -0.01 -0.55 8.46 8.37 2dkiA1 SER 339 HA -0.01 0.05 0.52 -0.75 4.49 4.29 2dkiA1 SER 339 HB2 -0.11 0.08 0.10 -0.04 3.95 3.98 2dkiA1 SER 339 HB3 -0.00 0.05 0.10 -0.04 3.93 4.04 2dkiA1 PRO 340 HA 0.02 0.08 0.45 -0.51 4.44 4.48 2dkiA1 PRO 340 HB2 -0.02 -0.01 -0.01 -0.04 2.28 2.20 2dkiA1 PRO 340 HB3 -0.08 0.06 0.12 -0.04 2.02 2.07 2dkiA1 PRO 340 HG2 -0.07 -0.03 0.12 -0.04 2.03 2.01 2dkiA1 PRO 340 HG3 -0.05 0.09 0.11 -0.04 2.03 2.14 2dkiA1 PRO 340 HD2 0.01 -0.03 0.20 -0.04 3.68 3.82 2dkiA1 PRO 340 HD3 -0.01 0.10 0.26 -0.04 3.65 3.96 2dkiA1 LEU 341 H 0.05 0.10 0.13 -0.55 8.37 8.10 2dkiA1 LEU 341 HA -0.01 0.12 0.55 -0.75 4.35 4.25 2dkiA1 LEU 341 HB2 0.04 -0.03 0.07 -0.04 1.64 1.68 2dkiA1 LEU 341 HB3 0.02 0.11 -0.00 -0.04 1.64 1.73 2dkiA1 LEU 341 HG 0.07 0.03 -0.03 -0.04 1.64 1.67 2dkiA1 LEU 341 HD13 0.04 0.00 -0.00 -0.04 0.93 0.93 2dkiA1 LEU 341 HD23 0.02 0.00 -0.18 -0.04 0.89 0.69 2dkiA1 PRO 342 HA -0.08 -0.02 0.44 -0.51 4.44 4.27 2dkiA1 PRO 342 HB2 -0.46 -0.00 -0.09 -0.04 2.28 1.69 2dkiA1 PRO 342 HB3 -0.05 -0.03 0.03 -0.04 2.02 1.93 2dkiA1 PRO 342 HG2 0.13 0.08 -0.03 -0.04 2.03 2.17 2dkiA1 PRO 342 HG3 0.00 0.01 -0.20 -0.04 2.03 1.80 2dkiA1 PRO 342 HD2 -0.27 0.13 0.13 -0.04 3.68 3.63 2dkiA1 PRO 342 HD3 -0.59 0.14 0.10 -0.04 3.65 3.26 2dkiA1 ARG 343 H -0.22 -0.17 0.21 -0.55 8.46 7.74 2dkiA1 ARG 343 HA 0.09 0.30 0.88 -0.75 4.34 4.86 2dkiA1 ARG 343 HB2 -0.08 -0.07 0.02 -0.04 1.90 1.72 2dkiA1 ARG 343 HB3 -0.11 -0.00 -0.02 -0.04 1.80 1.62 2dkiA1 ARG 343 HG2 -0.02 0.09 -0.45 -0.04 1.67 1.25 2dkiA1 ARG 343 HG3 -0.09 -0.06 -0.12 -0.04 1.67 1.37 2dkiA1 ARG 343 HD2 -0.26 0.02 0.09 -0.04 3.22 3.03 2dkiA1 ARG 343 HD3 -0.28 0.07 0.20 -0.04 3.22 3.16 2dkiA1 VAL 344 H -0.34 -0.12 0.24 -0.55 8.24 7.47 2dkiA1 VAL 344 HA -0.12 0.35 1.12 -0.75 4.13 4.73 2dkiA1 VAL 344 HB -0.10 -0.05 0.06 -0.04 2.12 1.99 2dkiA1 VAL 344 HG13 -0.01 0.02 -0.17 -0.04 0.97 0.76 2dkiA1 VAL 344 HG23 -0.07 0.00 -0.22 -0.04 0.95 0.63 2dkiA1 PHE 345 H 0.12 0.61 0.38 -0.55 8.34 8.90 2dkiA1 PHE 345 HA 0.12 0.31 1.17 -0.75 4.62 5.47 2dkiA1 PHE 345 HB2 -0.10 -0.08 -0.05 -0.04 3.15 2.88 2dkiA1 PHE 345 HB3 0.10 0.06 0.05 -0.04 3.06 3.22 2dkiA1 PHE 345 HD2 0.08 0.03 -0.12 -0.04 7.28 7.23 2dkiA1 PHE 345 HE2 -0.08 0.08 -0.17 -0.04 7.38 7.16 2dkiA1 PHE 345 HZ -0.19 0.13 -0.21 -0.04 7.32 7.01 2dkiA1 ILE 346 H 0.32 0.77 0.35 -0.55 8.25 9.14 2dkiA1 ILE 346 HA 0.07 0.12 0.96 -0.75 4.18 4.58 2dkiA1 ILE 346 HB -0.02 0.04 0.03 -0.04 1.89 1.91 2dkiA1 ILE 346 HG12 0.07 0.04 -0.42 -0.04 1.49 1.13 2dkiA1 ILE 346 HG13 0.03 0.04 -0.20 -0.04 1.21 1.04 2dkiA1 ILE 346 HG23 -0.06 0.02 -0.37 -0.04 0.93 0.48 2dkiA1 ILE 346 HD13 0.03 0.01 -0.26 -0.04 0.88 0.61 2dkiA1 ALA 347 H 0.03 0.65 0.27 -0.55 8.40 8.80 2dkiA1 ALA 347 HA 0.08 0.22 0.78 -0.75 4.34 4.66 2dkiA1 ALA 347 HB3 0.10 0.00 -0.14 -0.04 1.41 1.32 2dkiA1 GLY 348 H 0.12 0.23 0.16 -0.55 8.43 8.40 2dkiA1 GLY 348 HA2 -0.00 0.06 0.40 -0.51 4.01 3.97 2dkiA1 GLY 348 HA3 -0.01 -0.04 0.60 -0.51 4.01 4.05 2dkiA1 ASP 349 H -0.06 0.05 0.18 -0.55 8.40 8.03 2dkiA1 ASP 349 HA -0.21 0.50 0.32 -0.75 4.63 4.48 2dkiA1 ASP 349 HB2 -0.02 -0.17 0.08 -0.04 2.71 2.56 2dkiA1 ASP 349 HB3 -0.02 0.04 -0.03 -0.04 2.70 2.66 2dkiA1 ALA 350 H -0.05 0.07 -0.49 -0.55 8.40 7.38 2dkiA1 ALA 350 HA -0.02 0.25 0.14 -0.75 4.34 3.96 2dkiA1 ALA 350 HB3 -0.02 -0.03 -0.08 -0.04 1.41 1.24 2dkiA1 CYS 351 H -0.11 0.27 -0.68 -0.55 8.50 7.43 2dkiA1 CYS 351 HA -0.04 0.18 0.72 -0.75 4.58 4.68 2dkiA1 CYS 351 HB2 -0.51 0.01 0.03 -0.04 2.97 2.46 2dkiA1 CYS 351 HB3 -0.26 -0.00 -0.25 -0.04 2.97 2.42 2dkiA1 HIS 352 H -0.12 0.08 -0.14 -0.55 8.41 7.69 2dkiA1 HIS 352 HA -0.03 0.23 0.46 -0.75 4.63 4.53 2dkiA1 HIS 352 HB2 0.01 0.07 0.07 -0.04 3.26 3.37 2dkiA1 HIS 352 HB3 0.16 0.19 -0.05 -0.04 3.20 3.46 2dkiA1 HIS 352 HD2 -0.08 -0.02 -0.18 -0.04 6.97 6.65 2dkiA1 HIS 352 HE1 0.64 -0.10 -0.23 -0.04 7.75 8.03 2dkiA1 THR 353 H -0.08 0.56 0.24 -0.55 8.28 8.46 2dkiA1 THR 353 HA -0.10 0.05 0.93 -0.75 4.39 4.51 2dkiA1 THR 353 HB 0.03 0.03 -0.01 -0.04 4.32 4.32 2dkiA1 THR 353 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 2dkiA1 HIS 354 H 0.12 0.13 0.12 -0.55 8.41 8.23 2dkiA1 HIS 354 HA 0.10 0.19 0.92 -0.75 4.63 5.09 2dkiA1 HIS 354 HB2 0.11 -0.09 0.03 -0.04 3.26 3.27 2dkiA1 HIS 354 HB3 0.08 0.04 0.01 -0.04 3.20 3.28 2dkiA1 HIS 354 HD2 0.25 -0.06 -0.14 -0.04 6.97 6.97 2dkiA1 HIS 354 HE1 0.09 0.15 -0.08 -0.04 7.75 7.87 2dkiA1 SER 355 H 0.15 0.16 0.09 -0.55 8.46 8.31 2dkiA1 SER 355 HA 0.03 0.24 0.34 -0.75 4.49 4.35 2dkiA1 SER 355 HB2 0.08 0.04 0.14 -0.04 3.95 4.17 2dkiA1 SER 355 HB3 0.09 0.06 0.14 -0.04 3.93 4.18 2dkiA1 PRO 356 HA 0.03 0.02 0.43 -0.51 4.44 4.41 2dkiA1 PRO 356 HB2 -0.46 0.05 0.01 -0.04 2.28 1.83 2dkiA1 PRO 356 HB3 -0.45 0.03 0.03 -0.04 2.02 1.59 2dkiA1 PRO 356 HG2 -0.32 0.11 -0.01 -0.04 2.03 1.77 2dkiA1 PRO 356 HG3 -1.54 0.01 0.02 -0.04 2.03 0.48 2dkiA1 PRO 356 HD2 0.04 0.09 0.20 -0.04 3.68 3.97 2dkiA1 PRO 356 HD3 -0.16 0.23 0.23 -0.04 3.65 3.91 2dkiA1 LYS 357 H 0.04 0.12 -0.22 -0.55 8.42 7.80 2dkiA1 LYS 357 HA -0.03 0.11 0.31 -0.75 4.32 3.95 2dkiA1 LYS 357 HB2 0.10 -0.03 -0.04 -0.04 1.87 1.86 2dkiA1 LYS 357 HB3 0.05 0.09 -0.04 -0.04 1.79 1.86 2dkiA1 LYS 357 HG2 0.13 0.03 -0.04 -0.04 1.46 1.53 2dkiA1 LYS 357 HG3 0.29 -0.08 -0.03 -0.04 1.46 1.60 2dkiA1 LYS 357 HD2 0.12 0.00 -0.05 -0.04 1.69 1.73 2dkiA1 LYS 357 HD3 0.04 0.05 -0.05 -0.04 1.68 1.68 2dkiA1 LYS 357 HE2 0.36 0.01 -0.05 -0.04 2.99 3.27 2dkiA1 LYS 357 HE3 0.44 -0.03 -0.05 -0.04 2.99 3.31 2dkiA1 ALA 358 H 0.11 0.27 -0.59 -0.55 8.40 7.64 2dkiA1 ALA 358 HA 0.27 0.10 0.37 -0.75 4.34 4.33 2dkiA1 ALA 358 HB3 0.12 -0.01 0.01 -0.04 1.41 1.49 2dkiA1 GLY 359 H 0.08 0.30 -0.26 -0.55 8.43 8.00 2dkiA1 GLY 359 HA2 0.02 0.01 0.25 -0.51 4.01 3.78 2dkiA1 GLY 359 HA3 0.05 0.19 0.41 -0.51 4.01 4.15 2dkiA1 GLN 360 H 0.04 0.07 -0.19 -0.55 8.47 7.85 2dkiA1 GLN 360 HA -0.04 0.25 0.57 -0.75 4.36 4.39 2dkiA1 GLN 360 HB2 0.01 -0.01 0.01 -0.04 2.15 2.11 2dkiA1 GLN 360 HB3 0.04 -0.17 -0.05 -0.04 2.02 1.80 2dkiA1 GLN 360 HG2 -0.24 0.08 -0.19 -0.04 2.40 2.01 2dkiA1 GLN 360 HG3 -0.65 0.00 -0.08 -0.04 2.39 1.63 2dkiA1 GLN 360 HE21 -0.21 0.42 -0.08 -0.04 6.97 7.06 2dkiA1 GLN 360 HE22 -0.23 0.05 -0.27 -0.04 7.69 7.19 2dkiA1 GLY 361 H 0.10 0.09 -0.07 -0.55 8.43 8.00 2dkiA1 GLY 361 HA2 0.09 0.05 0.32 -0.51 4.01 3.96 2dkiA1 GLY 361 HA3 0.06 0.05 0.43 -0.51 4.01 4.03 2dkiA1 MET 362 H 0.06 0.20 0.27 -0.55 8.47 8.45 2dkiA1 MET 362 HA 0.10 0.09 0.69 -0.75 4.52 4.65 2dkiA1 MET 362 HB2 0.10 -0.07 0.16 -0.04 2.15 2.31 2dkiA1 MET 362 HB3 0.07 -0.07 0.11 -0.04 2.03 2.10 2dkiA1 MET 362 HG2 0.07 0.05 0.08 -0.04 2.63 2.79 2dkiA1 MET 362 HG3 0.10 0.09 -0.31 -0.04 2.56 2.40 2dkiA1 MET 362 HE3 0.08 0.01 -0.20 -0.04 2.10 1.95 2dkiA1 ASN 363 H 0.08 0.42 0.07 -0.55 8.53 8.54 2dkiA1 ASN 363 HA 0.05 0.03 0.39 -0.75 4.76 4.48 2dkiA1 ASN 363 HB2 0.05 0.23 0.22 -0.04 2.88 3.35 2dkiA1 ASN 363 HB3 0.03 0.01 0.00 -0.04 2.79 2.79 2dkiA1 ASN 363 HD21 -0.01 0.16 -0.08 -0.04 7.03 7.06 2dkiA1 ASN 363 HD22 -0.00 0.28 0.05 -0.04 7.74 8.02 2dkiA1 PHE 364 H 0.26 0.27 -0.09 -0.55 8.34 8.22 2dkiA1 PHE 364 HA 0.08 0.14 0.37 -0.75 4.62 4.45 2dkiA1 PHE 364 HB2 -0.00 0.04 0.06 -0.04 3.15 3.20 2dkiA1 PHE 364 HB3 0.23 -0.01 -0.08 -0.04 3.06 3.15 2dkiA1 PHE 364 HD2 0.14 -0.01 -0.07 -0.04 7.28 7.30 2dkiA1 PHE 364 HE2 -0.06 0.01 -0.10 -0.04 7.38 7.19 2dkiA1 PHE 364 HZ -0.08 0.02 -0.22 -0.04 7.32 6.99 2dkiA1 SER 365 H 0.23 0.11 -0.46 -0.55 8.46 7.80 2dkiA1 SER 365 HA 0.20 0.03 0.39 -0.75 4.49 4.35 2dkiA1 SER 365 HB2 0.06 0.01 0.11 -0.04 3.95 4.09 2dkiA1 SER 365 HB3 0.11 0.25 0.13 -0.04 3.93 4.38 2dkiA1 MET 366 H 0.11 0.49 -0.16 -0.55 8.47 8.36 2dkiA1 MET 366 HA 0.09 -0.05 0.41 -0.75 4.52 4.22 2dkiA1 MET 366 HB2 0.09 0.16 0.07 -0.04 2.15 2.43 2dkiA1 MET 366 HB3 0.13 0.05 0.00 -0.04 2.03 2.17 2dkiA1 MET 366 HG2 0.14 0.02 -0.32 -0.04 2.63 2.43 2dkiA1 MET 366 HG3 0.14 0.03 -0.04 -0.04 2.56 2.65 2dkiA1 MET 366 HE3 0.12 0.02 -0.15 -0.04 2.10 2.05 2dkiA1 GLN 367 H 0.05 0.37 -0.37 -0.55 8.47 7.97 2dkiA1 GLN 367 HA 0.21 0.09 0.43 -0.75 4.36 4.34 2dkiA1 GLN 367 HB2 -0.19 0.15 0.13 -0.04 2.15 2.20 2dkiA1 GLN 367 HB3 0.03 0.01 0.00 -0.04 2.02 2.02 2dkiA1 GLN 367 HG2 0.08 0.04 -0.03 -0.04 2.40 2.45 2dkiA1 GLN 367 HG3 0.14 0.03 -0.02 -0.04 2.39 2.49 2dkiA1 GLN 367 HE21 0.00 0.06 -0.11 -0.04 6.97 6.89 2dkiA1 GLN 367 HE22 0.00 -0.07 -0.14 -0.04 7.69 7.44 2dkiA1 ASP 368 H 0.06 0.33 -0.27 -0.55 8.40 7.97 2dkiA1 ASP 368 HA 0.16 0.11 0.45 -0.75 4.63 4.60 2dkiA1 ASP 368 HB2 0.17 0.02 0.22 -0.04 2.71 3.08 2dkiA1 ASP 368 HB3 0.37 0.02 0.04 -0.04 2.70 3.09 2dkiA1 SER 369 H 0.12 0.22 -0.10 -0.55 8.46 8.15 2dkiA1 SER 369 HA -0.01 0.00 0.33 -0.75 4.49 4.06 2dkiA1 SER 369 HB2 0.07 0.14 0.11 -0.04 3.95 4.23 2dkiA1 SER 369 HB3 0.03 0.01 -0.06 -0.04 3.93 3.87 2dkiA1 PHE 370 H 0.30 0.37 -0.36 -0.55 8.34 8.09 2dkiA1 PHE 370 HA 0.16 0.07 0.38 -0.75 4.62 4.48 2dkiA1 PHE 370 HB2 0.17 0.03 0.05 -0.04 3.15 3.36 2dkiA1 PHE 370 HB3 0.17 0.08 0.01 -0.04 3.06 3.28 2dkiA1 PHE 370 HD2 0.19 -0.01 -0.02 -0.04 7.28 7.41 2dkiA1 PHE 370 HE2 -0.08 0.05 -0.08 -0.04 7.38 7.23 2dkiA1 PHE 370 HZ -0.15 0.09 -0.07 -0.04 7.32 7.14 2dkiA1 ASN 371 H 0.20 0.30 -0.49 -0.55 8.53 7.99 2dkiA1 ASN 371 HA 0.16 0.05 0.47 -0.75 4.76 4.68 2dkiA1 ASN 371 HB2 0.13 0.06 0.11 -0.04 2.88 3.14 2dkiA1 ASN 371 HB3 0.21 0.17 0.24 -0.04 2.79 3.36 2dkiA1 ASN 371 HD21 -0.26 -0.01 -0.05 -0.04 7.03 6.66 2dkiA1 ASN 371 HD22 -0.03 0.02 -0.04 -0.04 7.74 7.65 2dkiA1 LEU 372 H -0.08 0.41 -0.04 -0.55 8.37 8.12 2dkiA1 LEU 372 HA -0.54 0.06 0.43 -0.75 4.35 3.54 2dkiA1 LEU 372 HB2 -1.22 -0.01 0.00 -0.04 1.64 0.36 2dkiA1 LEU 372 HB3 -0.44 0.01 0.04 -0.04 1.64 1.21 2dkiA1 LEU 372 HG -0.59 0.03 -0.28 -0.04 1.64 0.76 2dkiA1 LEU 372 HD13 -1.25 -0.01 -0.04 -0.04 0.93 -0.41 2dkiA1 LEU 372 HD23 -0.81 -0.01 -0.16 -0.04 0.89 -0.14 2dkiA1 GLY 373 H -0.08 0.66 -0.12 -0.55 8.43 8.34 2dkiA1 GLY 373 HA2 -0.05 -0.02 0.26 -0.51 4.01 3.70 2dkiA1 GLY 373 HA3 0.09 0.12 0.26 -0.51 4.01 3.97 2dkiA1 TRP 374 H 0.19 0.25 -0.20 -0.55 7.97 7.66 2dkiA1 TRP 374 HA -0.03 0.09 0.29 -0.75 4.62 4.22 2dkiA1 TRP 374 HB2 -0.13 0.11 0.02 -0.04 3.23 3.19 2dkiA1 TRP 374 HB3 -0.13 0.01 0.00 -0.04 3.23 3.07 2dkiA1 TRP 374 HD1 -0.33 0.22 -0.06 -0.04 7.22 7.00 2dkiA1 TRP 374 HE1 -0.25 -0.04 0.01 -0.04 10.20 9.89 2dkiA1 TRP 374 HE3 -0.01 0.05 -0.24 -0.04 7.59 7.35 2dkiA1 TRP 374 HZ2 -0.23 -0.04 -0.05 -0.04 7.44 7.07 2dkiA1 TRP 374 HZ3 0.48 0.04 -0.10 -0.04 7.13 7.51 2dkiA1 TRP 374 HH2 0.13 -0.01 -0.07 -0.04 7.19 7.19 2dkiA1 LYS 375 H -1.08 0.22 -0.46 -0.55 8.42 6.55 2dkiA1 LYS 375 HA -0.78 0.05 0.37 -0.75 4.32 3.20 2dkiA1 LYS 375 HB2 -0.76 0.10 0.10 -0.04 1.87 1.26 2dkiA1 LYS 375 HB3 -0.65 -0.08 -0.12 -0.04 1.79 0.90 2dkiA1 LYS 375 HG2 -1.84 -0.04 -0.07 -0.04 1.46 -0.53 2dkiA1 LYS 375 HG3 -2.34 0.10 0.00 -0.04 1.46 -0.83 2dkiA1 LYS 375 HD2 -0.55 -0.03 -0.10 -0.04 1.69 0.97 2dkiA1 LYS 375 HD3 -0.51 -0.03 -0.16 -0.04 1.68 0.95 2dkiA1 LYS 375 HE2 -0.41 -0.04 -0.09 -0.04 2.99 2.41 2dkiA1 LYS 375 HE3 -0.41 0.14 -0.04 -0.04 2.99 2.65 2dkiA1 LEU 376 H -0.45 0.61 -0.07 -0.55 8.37 7.92 2dkiA1 LEU 376 HA -0.43 -0.02 0.32 -0.75 4.35 3.46 2dkiA1 LEU 376 HB2 -0.23 0.20 0.07 -0.04 1.64 1.65 2dkiA1 LEU 376 HB3 -0.22 -0.03 -0.09 -0.04 1.64 1.25 2dkiA1 LEU 376 HG -0.61 0.04 -0.05 -0.04 1.64 0.97 2dkiA1 LEU 376 HD13 -0.27 -0.03 -0.18 -0.04 0.93 0.41 2dkiA1 LEU 376 HD23 -0.67 -0.01 -0.09 -0.04 0.89 0.07 2dkiA1 ALA 377 H -0.14 0.44 -0.21 -0.55 8.40 7.95 2dkiA1 ALA 377 HA -0.13 -0.01 0.34 -0.75 4.34 3.79 2dkiA1 ALA 377 HB3 -0.41 0.03 0.03 -0.04 1.41 1.02 2dkiA1 ALA 378 H -0.10 0.57 -0.15 -0.55 8.40 8.17 2dkiA1 ALA 378 HA -0.06 0.07 0.42 -0.75 4.34 4.02 2dkiA1 ALA 378 HB3 0.11 0.02 0.05 -0.04 1.41 1.55 2dkiA1 VAL 379 H -0.13 0.59 -0.10 -0.55 8.24 8.05 2dkiA1 VAL 379 HA -0.03 0.19 0.47 -0.75 4.13 4.01 2dkiA1 VAL 379 HB -0.18 0.07 0.13 -0.04 2.12 2.10 2dkiA1 VAL 379 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 2dkiA1 VAL 379 HG23 -0.12 0.03 -0.13 -0.04 0.95 0.69 2dkiA1 LEU 380 H -0.07 0.68 -0.05 -0.55 8.37 8.39 2dkiA1 LEU 380 HA 0.05 -0.01 0.46 -0.75 4.35 4.10 2dkiA1 LEU 380 HB2 -0.03 0.11 0.13 -0.04 1.64 1.81 2dkiA1 LEU 380 HB3 0.03 -0.05 0.02 -0.04 1.64 1.60 2dkiA1 LEU 380 HG 0.03 0.08 0.04 -0.04 1.64 1.75 2dkiA1 LEU 380 HD13 0.06 -0.04 -0.16 -0.04 0.93 0.75 2dkiA1 LEU 380 HD23 0.21 -0.02 0.03 -0.04 0.89 1.07 2dkiA1 ARG 381 H -0.05 0.46 -0.31 -0.55 8.46 8.01 2dkiA1 ARG 381 HA -0.02 0.06 0.54 -0.75 4.34 4.16 2dkiA1 ARG 381 HB2 -0.08 0.06 0.15 -0.04 1.90 2.00 2dkiA1 ARG 381 HB3 -0.04 -0.04 0.15 -0.04 1.80 1.82 2dkiA1 ARG 381 HG2 -0.04 -0.05 -0.00 -0.04 1.67 1.53 2dkiA1 ARG 381 HG3 -0.09 0.01 0.01 -0.04 1.67 1.55 2dkiA1 ARG 381 HD2 -0.29 0.00 -0.09 -0.04 3.22 2.80 2dkiA1 ARG 381 HD3 -0.12 0.00 -0.00 -0.04 3.22 3.06 2dkiA1 LYS 382 H -0.01 0.35 -0.77 -0.55 8.42 7.44 2dkiA1 LYS 382 HA -0.00 0.07 0.35 -0.75 4.32 3.99 2dkiA1 LYS 382 HB2 0.00 0.13 -0.13 -0.04 1.87 1.83 2dkiA1 LYS 382 HB3 0.01 -0.09 0.18 -0.04 1.79 1.85 2dkiA1 LYS 382 HG2 0.00 0.02 0.07 -0.04 1.46 1.51 2dkiA1 LYS 382 HG3 -0.00 0.14 -0.16 -0.04 1.46 1.40 2dkiA1 LYS 382 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2dkiA1 LYS 382 HD3 0.00 -0.06 0.02 -0.04 1.68 1.60 2dkiA1 LYS 382 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 2dkiA1 LYS 382 HE3 -0.01 0.05 0.03 -0.04 2.99 3.02 2dkiA1 GLN 383 H -0.02 0.59 -0.09 -0.55 8.47 8.41 2dkiA1 GLN 383 HA -0.01 0.26 0.84 -0.75 4.36 4.69 2dkiA1 GLN 383 HB2 -0.02 -0.06 0.10 -0.04 2.15 2.13 2dkiA1 GLN 383 HB3 -0.05 -0.05 0.13 -0.04 2.02 2.01 2dkiA1 GLN 383 HG2 -0.01 0.06 0.04 -0.04 2.40 2.45 2dkiA1 GLN 383 HG3 -0.03 0.15 -0.15 -0.04 2.39 2.32 2dkiA1 GLN 383 HE21 -0.05 -0.03 0.02 -0.04 6.97 6.88 2dkiA1 GLN 383 HE22 -0.03 0.02 0.04 -0.04 7.69 7.68 2dkiA1 CYS 384 H -0.00 0.27 -0.08 -0.55 8.50 8.13 2dkiA1 CYS 384 HA -0.02 0.24 0.96 -0.75 4.58 5.01 2dkiA1 CYS 384 HB2 0.06 -0.11 -0.18 -0.04 2.97 2.70 2dkiA1 CYS 384 HB3 0.15 0.01 -0.01 -0.04 2.97 3.08 2dkiA1 ALA 385 H 0.05 0.73 0.23 -0.55 8.40 8.86 2dkiA1 ALA 385 HA 0.02 0.14 0.46 -0.75 4.34 4.21 2dkiA1 ALA 385 HB3 0.05 -0.00 0.10 -0.04 1.41 1.52 2dkiA1 PRO 386 HA -0.02 0.09 0.44 -0.51 4.44 4.44 2dkiA1 PRO 386 HB2 0.04 0.00 0.03 -0.04 2.28 2.31 2dkiA1 PRO 386 HB3 0.06 0.11 0.14 -0.04 2.02 2.29 2dkiA1 PRO 386 HG2 0.03 -0.02 0.07 -0.04 2.03 2.07 2dkiA1 PRO 386 HG3 0.03 0.08 0.09 -0.04 2.03 2.20 2dkiA1 PRO 386 HD2 0.03 0.07 0.25 -0.04 3.68 3.99 2dkiA1 PRO 386 HD3 0.02 0.25 0.24 -0.04 3.65 4.12 2dkiA1 GLU 387 H 0.04 0.14 -0.43 -0.55 8.60 7.80 2dkiA1 GLU 387 HA 0.10 0.05 0.30 -0.75 4.29 4.00 2dkiA1 GLU 387 HB2 0.08 0.07 -0.01 -0.04 2.09 2.18 2dkiA1 GLU 387 HB3 0.14 -0.03 -0.04 -0.04 1.99 2.01 2dkiA1 GLU 387 HG2 0.08 0.03 0.01 -0.04 2.34 2.42 2dkiA1 GLU 387 HG3 0.16 0.02 -0.01 -0.04 2.34 2.47 2dkiA1 LEU 388 H -0.01 0.62 -0.42 -0.55 8.37 8.01 2dkiA1 LEU 388 HA -0.08 -0.01 0.34 -0.75 4.35 3.84 2dkiA1 LEU 388 HB2 -0.01 0.08 0.06 -0.04 1.64 1.73 2dkiA1 LEU 388 HB3 -0.11 0.10 -0.00 -0.04 1.64 1.59 2dkiA1 LEU 388 HG -0.37 -0.08 -0.25 -0.04 1.64 0.90 2dkiA1 LEU 388 HD13 -0.25 -0.02 -0.02 -0.04 0.93 0.60 2dkiA1 LEU 388 HD23 -0.12 0.03 -0.07 -0.04 0.89 0.70 2dkiA1 LEU 389 H -0.13 0.52 -0.28 -0.55 8.37 7.94 2dkiA1 LEU 389 HA -0.25 -0.02 0.27 -0.75 4.35 3.60 2dkiA1 LEU 389 HB2 -0.10 0.18 0.06 -0.04 1.64 1.74 2dkiA1 LEU 389 HB3 0.07 -0.11 -0.00 -0.04 1.64 1.55 2dkiA1 LEU 389 HG -0.19 0.05 0.04 -0.04 1.64 1.50 2dkiA1 LEU 389 HD13 -0.14 0.01 -0.01 -0.04 0.93 0.75 2dkiA1 LEU 389 HD23 -0.53 -0.03 -0.16 -0.04 0.89 0.14 2dkiA1 HIS 390 H -0.03 0.56 -0.46 -0.55 8.41 7.93 2dkiA1 HIS 390 HA 0.07 -0.02 0.44 -0.75 4.63 4.37 2dkiA1 HIS 390 HB2 -0.01 0.25 0.10 -0.04 3.26 3.56 2dkiA1 HIS 390 HB3 -0.01 -0.10 -0.01 -0.04 3.20 3.04 2dkiA1 HIS 390 HD2 0.01 0.02 0.04 -0.04 6.97 7.00 2dkiA1 HIS 390 HE1 0.02 0.20 -0.02 -0.04 7.75 7.91 2dkiA1 THR 391 H -0.01 0.60 -0.13 -0.55 8.28 8.19 2dkiA1 THR 391 HA -0.06 -0.02 0.34 -0.75 4.39 3.90 2dkiA1 THR 391 HB -0.14 -0.08 0.07 -0.04 4.32 4.13 2dkiA1 THR 391 HG23 -0.07 0.01 0.07 -0.04 1.22 1.18 2dkiA1 TYR 392 H 0.02 0.39 -0.55 -0.55 8.29 7.61 2dkiA1 TYR 392 HA -0.19 0.06 0.36 -0.75 4.56 4.04 2dkiA1 TYR 392 HB2 -0.31 0.04 0.02 -0.04 3.06 2.77 2dkiA1 TYR 392 HB3 -0.11 0.18 0.14 -0.04 2.98 3.15 2dkiA1 TYR 392 HD2 0.04 0.02 -0.08 -0.04 7.15 7.09 2dkiA1 TYR 392 HE2 0.15 0.06 0.01 -0.04 6.85 7.02 2dkiA1 SER 393 H 0.04 0.30 -0.03 -0.55 8.46 8.22 2dkiA1 SER 393 HA -0.52 0.02 0.41 -0.75 4.49 3.65 2dkiA1 SER 393 HB2 0.11 -0.03 0.11 -0.04 3.95 4.10 2dkiA1 SER 393 HB3 0.02 0.17 0.19 -0.04 3.93 4.27 2dkiA1 SER 394 H -0.09 0.42 -0.03 -0.55 8.46 8.21 2dkiA1 SER 394 HA -0.13 0.07 0.45 -0.75 4.49 4.12 2dkiA1 SER 394 HB2 -0.07 0.01 0.08 -0.04 3.95 3.93 2dkiA1 SER 394 HB3 -0.06 0.00 0.13 -0.04 3.93 3.96 2dkiA1 GLU 395 H -0.22 0.48 -0.38 -0.55 8.60 7.94 2dkiA1 GLU 395 HA -0.14 0.07 0.66 -0.75 4.29 4.13 2dkiA1 GLU 395 HB2 -0.33 0.25 0.24 -0.04 2.09 2.21 2dkiA1 GLU 395 HB3 -0.66 -0.07 -0.02 -0.04 1.99 1.20 2dkiA1 GLU 395 HG2 -0.57 -0.04 0.02 -0.04 2.34 1.71 2dkiA1 GLU 395 HG3 -0.28 -0.05 0.04 -0.04 2.34 2.01 2dkiA1 ARG 396 H -0.34 0.71 0.15 -0.55 8.46 8.42 2dkiA1 ARG 396 HA -0.08 0.04 0.43 -0.75 4.34 3.97 2dkiA1 ARG 396 HB2 -0.51 0.10 0.10 -0.04 1.90 1.55 2dkiA1 ARG 396 HB3 -0.06 -0.10 0.03 -0.04 1.80 1.63 2dkiA1 ARG 396 HG2 -0.19 0.11 0.12 -0.04 1.67 1.67 2dkiA1 ARG 396 HG3 0.01 -0.07 0.08 -0.04 1.67 1.65 2dkiA1 ARG 396 HD2 0.01 -0.01 -0.15 -0.04 3.22 3.04 2dkiA1 ARG 396 HD3 0.03 0.08 -0.06 -0.04 3.22 3.23 2dkiA1 GLN 397 H -0.54 0.65 -0.07 -0.55 8.47 7.96 2dkiA1 GLN 397 HA -0.67 0.02 0.47 -0.75 4.36 3.43 2dkiA1 GLN 397 HB2 -0.90 -0.08 0.11 -0.04 2.15 1.24 2dkiA1 GLN 397 HB3 -0.34 0.07 0.10 -0.04 2.02 1.80 2dkiA1 GLN 397 HG2 -0.27 0.00 -0.12 -0.04 2.40 1.98 2dkiA1 GLN 397 HG3 -0.20 0.14 -0.25 -0.04 2.39 2.04 2dkiA1 GLN 397 HE21 -0.00 -0.11 -0.02 -0.04 6.97 6.80 2dkiA1 GLN 397 HE22 0.03 0.29 0.03 -0.04 7.69 8.00 2dkiA1 VAL 398 H -0.17 0.33 -0.22 -0.55 8.24 7.63 2dkiA1 VAL 398 HA -0.05 0.03 0.40 -0.75 4.13 3.76 2dkiA1 VAL 398 HB -0.03 0.17 0.21 -0.04 2.12 2.44 2dkiA1 VAL 398 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 2dkiA1 VAL 398 HG23 -0.06 -0.01 0.14 -0.04 0.95 0.97 2dkiA1 VAL 399 H 0.02 0.48 -0.10 -0.55 8.24 8.09 2dkiA1 VAL 399 HA 0.02 0.06 0.39 -0.75 4.13 3.85 2dkiA1 VAL 399 HB 0.13 -0.07 0.00 -0.04 2.12 2.14 2dkiA1 VAL 399 HG13 0.06 0.07 -0.01 -0.04 0.97 1.05 2dkiA1 VAL 399 HG23 0.16 0.03 -0.06 -0.04 0.95 1.04 2dkiA1 ALA 400 H 0.05 0.37 -0.47 -0.55 8.40 7.80 2dkiA1 ALA 400 HA 0.26 -0.02 0.44 -0.75 4.34 4.27 2dkiA1 ALA 400 HB3 0.05 0.05 0.08 -0.04 1.41 1.55 2dkiA1 GLN 401 H 0.02 0.67 -0.02 -0.55 8.47 8.59 2dkiA1 GLN 401 HA 0.06 -0.00 0.39 -0.75 4.36 4.06 2dkiA1 GLN 401 HB2 0.02 0.09 0.12 -0.04 2.15 2.33 2dkiA1 GLN 401 HB3 0.00 0.12 0.18 -0.04 2.02 2.28 2dkiA1 GLN 401 HG2 0.01 0.01 -0.02 -0.04 2.40 2.36 2dkiA1 GLN 401 HG3 0.02 -0.06 -0.21 -0.04 2.39 2.10 2dkiA1 GLN 401 HE21 0.05 0.02 -0.02 -0.04 6.97 6.98 2dkiA1 GLN 401 HE22 0.04 -0.12 0.05 -0.04 7.69 7.63 2dkiA1 GLN 402 H -0.01 0.66 -0.14 -0.55 8.47 8.43 2dkiA1 GLN 402 HA 0.01 0.00 0.41 -0.75 4.36 4.03 2dkiA1 GLN 402 HB2 -0.05 0.07 0.10 -0.04 2.15 2.23 2dkiA1 GLN 402 HB3 -0.02 -0.04 -0.00 -0.04 2.02 1.92 2dkiA1 GLN 402 HG2 0.00 -0.06 0.02 -0.04 2.40 2.33 2dkiA1 GLN 402 HG3 -0.00 0.12 0.07 -0.04 2.39 2.54 2dkiA1 GLN 402 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.92 2dkiA1 GLN 402 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.59 2dkiA1 LEU 403 H -0.12 0.41 -0.45 -0.55 8.37 7.66 2dkiA1 LEU 403 HA -0.52 0.02 0.45 -0.75 4.35 3.54 2dkiA1 LEU 403 HB2 -0.56 0.13 0.14 -0.04 1.64 1.31 2dkiA1 LEU 403 HB3 -0.26 0.18 0.17 -0.04 1.64 1.69 2dkiA1 LEU 403 HG -0.41 -0.07 -0.16 -0.04 1.64 0.95 2dkiA1 LEU 403 HD13 -0.91 -0.00 0.01 -0.04 0.93 -0.01 2dkiA1 LEU 403 HD23 -1.20 -0.02 -0.06 -0.04 0.89 -0.42 2dkiA1 ILE 404 H 0.04 0.55 -0.13 -0.55 8.25 8.16 2dkiA1 ILE 404 HA 0.14 -0.06 0.41 -0.75 4.18 3.92 2dkiA1 ILE 404 HB 0.08 0.17 0.16 -0.04 1.89 2.27 2dkiA1 ILE 404 HG12 0.21 -0.13 -0.01 -0.04 1.49 1.52 2dkiA1 ILE 404 HG13 0.28 0.13 0.01 -0.04 1.21 1.59 2dkiA1 ILE 404 HG23 0.08 -0.02 -0.15 -0.04 0.93 0.80 2dkiA1 ILE 404 HD13 0.07 -0.00 -0.18 -0.04 0.88 0.72 2dkiA1 ASP 405 H 0.05 0.66 -0.10 -0.55 8.40 8.47 2dkiA1 ASP 405 HA 0.07 0.00 0.37 -0.75 4.63 4.31 2dkiA1 ASP 405 HB2 0.06 0.12 0.13 -0.04 2.71 2.99 2dkiA1 ASP 405 HB3 0.06 -0.05 0.01 -0.04 2.70 2.68 2dkiA1 PHE 406 H 0.17 0.44 -0.38 -0.55 8.34 8.01 2dkiA1 PHE 406 HA 0.09 0.05 0.49 -0.75 4.62 4.49 2dkiA1 PHE 406 HB2 0.02 0.05 0.10 -0.04 3.15 3.28 2dkiA1 PHE 406 HB3 -0.12 0.14 0.19 -0.04 3.06 3.24 2dkiA1 PHE 406 HD2 0.07 0.03 -0.14 -0.04 7.28 7.19 2dkiA1 PHE 406 HE2 -0.30 -0.00 -0.05 -0.04 7.38 6.99 2dkiA1 PHE 406 HZ -0.45 0.10 0.01 -0.04 7.32 6.95 2dkiA1 ASP 407 H 0.27 0.63 0.02 -0.55 8.40 8.78 2dkiA1 ASP 407 HA 0.33 0.01 0.45 -0.75 4.63 4.66 2dkiA1 ASP 407 HB2 0.19 0.07 0.11 -0.04 2.71 3.04 2dkiA1 ASP 407 HB3 0.23 -0.11 0.09 -0.04 2.70 2.88 2dkiA1 ARG 408 H 0.11 0.25 -0.97 -0.55 8.46 7.29 2dkiA1 ARG 408 HA 0.07 0.00 0.55 -0.75 4.34 4.21 2dkiA1 ARG 408 HB2 0.07 0.22 0.12 -0.04 1.90 2.27 2dkiA1 ARG 408 HB3 0.06 0.16 0.07 -0.04 1.80 2.05 2dkiA1 ARG 408 HG2 0.05 -0.03 0.01 -0.04 1.67 1.65 2dkiA1 ARG 408 HG3 0.04 -0.02 0.05 -0.04 1.67 1.70 2dkiA1 ARG 408 HD2 0.06 -0.03 0.08 -0.04 3.22 3.29 2dkiA1 ARG 408 HD3 0.06 0.02 -0.01 -0.04 3.22 3.25 2dkiA1 GLU 409 H 0.03 0.41 -0.11 -0.55 8.60 8.38 2dkiA1 GLU 409 HA 0.01 0.20 0.76 -0.75 4.29 4.51 2dkiA1 GLU 409 HB2 0.07 0.09 0.10 -0.04 2.09 2.30 2dkiA1 GLU 409 HB3 0.07 -0.04 0.04 -0.04 1.99 2.03 2dkiA1 GLU 409 HG2 0.05 0.11 -0.00 -0.04 2.34 2.46 2dkiA1 GLU 409 HG3 0.07 -0.04 0.01 -0.04 2.34 2.33 2dkiA1 TRP 410 H 0.10 0.28 -0.06 -0.55 7.97 7.75 2dkiA1 TRP 410 HA -0.44 0.02 0.31 -0.75 4.62 3.76 2dkiA1 TRP 410 HB2 -0.20 0.06 0.06 -0.04 3.23 3.10 2dkiA1 TRP 410 HB3 -0.08 0.05 -0.04 -0.04 3.23 3.12 2dkiA1 TRP 410 HD1 -0.30 0.03 -0.04 -0.04 7.22 6.87 2dkiA1 TRP 410 HE1 -1.41 0.03 -0.02 -0.04 10.20 8.75 2dkiA1 TRP 410 HE3 -0.56 0.07 0.09 -0.04 7.59 7.15 2dkiA1 TRP 410 HZ2 0.20 0.00 -0.04 -0.04 7.44 7.56 2dkiA1 TRP 410 HZ3 -0.79 -0.02 0.02 -0.04 7.13 6.29 2dkiA1 TRP 410 HH2 -0.81 -0.00 -0.05 -0.04 7.19 6.29 2dkiA1 ALA 411 H 0.02 0.10 -1.14 -0.55 8.40 6.83 2dkiA1 ALA 411 HA -0.16 -0.01 0.38 -0.75 4.34 3.79 2dkiA1 ALA 411 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 2dkiA1 LYS 412 H -0.28 0.55 -0.00 -0.55 8.42 8.14 2dkiA1 LYS 412 HA -0.10 0.08 0.06 -0.75 4.32 3.60 2dkiA1 LYS 412 HB2 -0.07 -0.03 0.01 -0.04 1.87 1.74 2dkiA1 LYS 412 HB3 0.03 -0.04 0.06 -0.04 1.79 1.79 2dkiA1 LYS 412 HG2 0.21 -0.07 0.04 -0.04 1.46 1.60 2dkiA1 LYS 412 HG3 -0.39 0.28 0.13 -0.04 1.46 1.44 2dkiA1 LYS 412 HD2 -0.27 -0.03 0.04 -0.04 1.69 1.40 2dkiA1 LYS 412 HD3 0.03 -0.05 0.01 -0.04 1.68 1.62 2dkiA1 LYS 412 HE2 -0.36 -0.05 0.02 -0.04 2.99 2.55 2dkiA1 LYS 412 HE3 -1.56 0.14 0.06 -0.04 2.99 1.58 2dkiA1 ASP 427 HA 0.10 -0.02 0.31 -0.75 4.63 4.26 2dkiA1 ASP 427 HB2 0.05 0.03 0.15 -0.04 2.71 2.90 2dkiA1 ASP 427 HB3 0.04 0.03 0.09 -0.04 2.70 2.82 2dkiA1 PRO 428 HA 0.04 0.08 0.49 -0.51 4.44 4.53 2dkiA1 PRO 428 HB2 0.00 0.04 0.04 -0.04 2.28 2.31 2dkiA1 PRO 428 HB3 -0.02 0.05 0.15 -0.04 2.02 2.16 2dkiA1 PRO 428 HG2 0.02 -0.04 0.10 -0.04 2.03 2.08 2dkiA1 PRO 428 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 2dkiA1 PRO 428 HD2 0.03 0.37 0.23 -0.04 3.68 4.27 2dkiA1 PRO 428 HD3 0.01 0.10 0.18 -0.04 3.65 3.90 2dkiA1 LYS 429 H 0.07 0.23 -0.27 -0.55 8.42 7.89 2dkiA1 LYS 429 HA 0.10 0.14 0.73 -0.75 4.32 4.53 2dkiA1 LYS 429 HB2 0.04 0.02 0.04 -0.04 1.87 1.94 2dkiA1 LYS 429 HB3 0.05 0.06 0.00 -0.04 1.79 1.86 2dkiA1 LYS 429 HG2 0.05 -0.01 -0.04 -0.04 1.46 1.43 2dkiA1 LYS 429 HG3 0.05 0.00 0.08 -0.04 1.46 1.55 2dkiA1 LYS 429 HD2 0.03 0.00 -0.00 -0.04 1.69 1.68 2dkiA1 LYS 429 HD3 0.03 0.02 -0.03 -0.04 1.68 1.65 2dkiA1 LYS 429 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 2dkiA1 LYS 429 HE3 0.03 0.00 -0.00 -0.04 2.99 2.97 2dkiA1 GLU 430 H 0.13 0.24 -0.26 -0.55 8.60 8.15 2dkiA1 GLU 430 HA 0.11 0.08 0.51 -0.75 4.29 4.23 2dkiA1 GLU 430 HB2 0.11 -0.00 0.11 -0.04 2.09 2.26 2dkiA1 GLU 430 HB3 0.18 0.14 0.07 -0.04 1.99 2.34 2dkiA1 GLU 430 HG2 0.15 0.03 -0.02 -0.04 2.34 2.46 2dkiA1 GLU 430 HG3 0.28 -0.00 -0.04 -0.04 2.34 2.53 2dkiA1 PHE 431 H 0.31 0.36 -0.33 -0.55 8.34 8.12 2dkiA1 PHE 431 HA 0.32 0.11 0.56 -0.75 4.62 4.86 2dkiA1 PHE 431 HB2 0.10 0.04 0.07 -0.04 3.15 3.33 2dkiA1 PHE 431 HB3 0.09 0.17 0.12 -0.04 3.06 3.40 2dkiA1 PHE 431 HD2 0.07 0.02 -0.18 -0.04 7.28 7.15 2dkiA1 PHE 431 HE2 -0.16 0.00 -0.03 -0.04 7.38 7.16 2dkiA1 PHE 431 HZ -0.07 0.01 -0.02 -0.04 7.32 7.20 2dkiA1 GLN 432 H 0.29 0.24 -0.17 -0.55 8.47 8.28 2dkiA1 GLN 432 HA 0.31 0.06 0.44 -0.75 4.36 4.42 2dkiA1 GLN 432 HB2 0.16 0.06 0.18 -0.04 2.15 2.51 2dkiA1 GLN 432 HB3 0.13 0.11 0.14 -0.04 2.02 2.36 2dkiA1 GLN 432 HG2 0.09 -0.00 0.04 -0.04 2.40 2.49 2dkiA1 GLN 432 HG3 0.12 0.00 -0.04 -0.04 2.39 2.42 2dkiA1 GLN 432 HE21 0.37 0.02 0.02 -0.04 6.97 7.35 2dkiA1 GLN 432 HE22 0.19 -0.01 0.06 -0.04 7.69 7.90 2dkiA1 LYS 433 H 0.14 0.17 -0.72 -0.55 8.42 7.46 2dkiA1 LYS 433 HA 0.01 0.06 0.49 -0.75 4.32 4.13 2dkiA1 LYS 433 HB2 0.03 0.09 0.12 -0.04 1.87 2.08 2dkiA1 LYS 433 HB3 0.02 0.21 0.11 -0.04 1.79 2.10 2dkiA1 LYS 433 HG2 -0.12 -0.01 -0.13 -0.04 1.46 1.16 2dkiA1 LYS 433 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.37 2dkiA1 LYS 433 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 2dkiA1 LYS 433 HD3 -0.04 0.03 0.01 -0.04 1.68 1.63 2dkiA1 LYS 433 HE2 -0.09 0.01 -0.03 -0.04 2.99 2.84 2dkiA1 LYS 433 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.87 2dkiA1 TYR 434 H 0.12 0.35 -0.14 -0.55 8.29 8.07 2dkiA1 TYR 434 HA -0.25 0.02 0.39 -0.75 4.56 3.97 2dkiA1 TYR 434 HB2 -0.17 0.05 0.27 -0.04 3.06 3.16 2dkiA1 TYR 434 HB3 -1.10 0.01 -0.03 -0.04 2.98 1.82 2dkiA1 TYR 434 HD2 -0.41 0.09 0.01 -0.04 7.15 6.79 2dkiA1 TYR 434 HE2 -0.28 -0.01 -0.11 -0.04 6.85 6.41 2dkiA1 PHE 435 H 0.03 0.62 -0.23 -0.55 8.34 8.21 2dkiA1 PHE 435 HA -0.10 0.03 0.39 -0.75 4.62 4.19 2dkiA1 PHE 435 HB2 0.09 0.09 0.10 -0.04 3.15 3.38 2dkiA1 PHE 435 HB3 0.09 0.06 0.11 -0.04 3.06 3.28 2dkiA1 PHE 435 HD2 0.36 0.02 -0.04 -0.04 7.28 7.57 2dkiA1 PHE 435 HE2 0.33 -0.01 -0.06 -0.04 7.38 7.60 2dkiA1 PHE 435 HZ 0.49 -0.01 -0.08 -0.04 7.32 7.67 2dkiA1 GLU 436 H 0.06 0.43 -0.28 -0.55 8.60 8.27 2dkiA1 GLU 436 HA -0.12 0.02 0.46 -0.75 4.29 3.90 2dkiA1 GLU 436 HB2 0.04 0.05 0.17 -0.04 2.09 2.31 2dkiA1 GLU 436 HB3 -0.05 0.09 0.21 -0.04 1.99 2.20 2dkiA1 GLU 436 HG2 -0.13 -0.01 -0.21 -0.04 2.34 1.96 2dkiA1 GLU 436 HG3 -0.07 -0.05 0.05 -0.04 2.34 2.23 2dkiA1 GLN 437 H -0.18 0.66 -0.06 -0.55 8.47 8.35 2dkiA1 GLN 437 HA -0.40 0.01 0.42 -0.75 4.36 3.63 2dkiA1 GLN 437 HB2 -0.25 0.04 0.11 -0.04 2.15 2.01 2dkiA1 GLN 437 HB3 -0.16 0.08 0.10 -0.04 2.02 2.01 2dkiA1 GLN 437 HG2 -0.32 0.01 -0.02 -0.04 2.40 2.02 2dkiA1 GLN 437 HG3 -1.13 -0.04 -0.15 -0.04 2.39 1.04 2dkiA1 GLN 437 HE21 -0.96 0.05 -0.00 -0.04 6.97 6.02 2dkiA1 GLN 437 HE22 -2.49 -0.08 0.01 -0.04 7.69 5.09 2dkiA1 HIS 438 H -0.22 0.55 -0.28 -0.55 8.41 7.92 2dkiA1 HIS 438 HA -0.23 -0.03 0.40 -0.75 4.63 4.02 2dkiA1 HIS 438 HB2 -0.77 0.05 0.13 -0.04 3.26 2.63 2dkiA1 HIS 438 HB3 -0.36 0.18 0.16 -0.04 3.20 3.14 2dkiA1 HIS 438 HD2 0.15 -0.07 0.08 -0.04 6.97 7.08 2dkiA1 HIS 438 HE1 0.30 -0.03 -0.06 -0.04 7.75 7.92 2dkiA1 GLY 439 H -0.28 0.41 -0.35 -0.55 8.43 7.66 2dkiA1 GLY 439 HA2 -0.32 0.02 0.44 -0.51 4.01 3.64 2dkiA1 GLY 439 HA3 -0.26 0.11 0.34 -0.51 4.01 3.69 2dkiA1 ARG 440 H -0.31 0.44 -0.06 -0.55 8.46 7.98 2dkiA1 ARG 440 HA -0.21 0.02 0.42 -0.75 4.34 3.82 2dkiA1 ARG 440 HB2 -0.51 0.15 0.14 -0.04 1.90 1.64 2dkiA1 ARG 440 HB3 -0.32 -0.02 -0.07 -0.04 1.80 1.35 2dkiA1 ARG 440 HG2 -0.21 -0.02 0.02 -0.04 1.67 1.41 2dkiA1 ARG 440 HG3 -0.25 0.14 0.07 -0.04 1.67 1.59 2dkiA1 ARG 440 HD2 -0.31 -0.02 -0.02 -0.04 3.22 2.84 2dkiA1 ARG 440 HD3 -0.26 0.04 -0.03 -0.04 3.22 2.93 2dkiA1 PHE 441 H -0.33 0.56 -0.23 -0.55 8.34 7.78 2dkiA1 PHE 441 HA -0.26 -0.10 0.45 -0.75 4.62 3.95 2dkiA1 PHE 441 HB2 -0.42 0.15 0.17 -0.04 3.15 3.02 2dkiA1 PHE 441 HB3 -0.34 -0.02 -0.03 -0.04 3.06 2.63 2dkiA1 PHE 441 HD2 -0.86 -0.09 -0.07 -0.04 7.28 6.22 2dkiA1 PHE 441 HE2 -0.68 0.05 -0.11 -0.04 7.38 6.60 2dkiA1 PHE 441 HZ -0.25 0.03 -0.06 -0.04 7.32 6.99 2dkiA1 THR 442 H -0.24 0.70 -0.01 -0.55 8.28 8.18 2dkiA1 THR 442 HA -0.16 0.02 0.40 -0.75 4.39 3.89 2dkiA1 THR 442 HB -0.23 -0.05 0.09 -0.04 4.32 4.08 2dkiA1 THR 442 HG23 -0.42 0.05 0.09 -0.04 1.22 0.90 2dkiA1 ALA 443 H -0.17 0.42 -0.44 -0.55 8.40 7.66 2dkiA1 ALA 443 HA -0.19 -0.09 0.60 -0.75 4.34 3.90 2dkiA1 ALA 443 HB3 -0.14 0.04 0.13 -0.04 1.41 1.40 2dkiA1 GLY 444 H -0.07 0.42 -0.54 -0.55 8.43 7.69 2dkiA1 GLY 444 HA2 0.05 0.09 0.30 -0.51 4.01 3.94 2dkiA1 GLY 444 HA3 0.02 -0.05 0.41 -0.51 4.01 3.89 2dkiA1 VAL 445 H -0.06 0.45 -0.08 -0.55 8.24 7.99 2dkiA1 VAL 445 HA -0.02 0.20 0.90 -0.75 4.13 4.45 2dkiA1 VAL 445 HB -0.16 0.07 0.16 -0.04 2.12 2.15 2dkiA1 VAL 445 HG13 -0.10 0.02 -0.16 -0.04 0.97 0.69 2dkiA1 VAL 445 HG23 -0.16 0.02 -0.05 -0.04 0.95 0.72 2dkiA1 GLY 446 H 0.05 0.05 -0.17 -0.55 8.43 7.81 2dkiA1 GLY 446 HA2 -0.11 0.20 0.55 -0.51 4.01 4.14 2dkiA1 GLY 446 HA3 -0.00 -0.04 0.14 -0.51 4.01 3.60 2dkiA1 THR 447 H 0.11 0.04 -0.30 -0.55 8.28 7.59 2dkiA1 THR 447 HA 0.05 -0.00 0.33 -0.75 4.39 4.01 2dkiA1 THR 447 HB 0.11 0.02 0.03 -0.04 4.32 4.44 2dkiA1 THR 447 HG23 -0.55 0.01 -0.19 -0.04 1.22 0.45 2dkiA1 HIS 448 H 0.00 0.11 0.07 -0.55 8.41 8.04 2dkiA1 HIS 448 HA -0.08 0.29 0.62 -0.75 4.63 4.70 2dkiA1 HIS 448 HB2 -0.02 0.07 -0.26 -0.04 3.26 3.01 2dkiA1 HIS 448 HB3 -0.01 -0.09 0.09 -0.04 3.20 3.15 2dkiA1 HIS 448 HD2 -0.02 -0.06 -0.08 -0.04 6.97 6.76 2dkiA1 HIS 448 HE1 0.03 0.02 -0.07 -0.04 7.75 7.69 2dkiA1 TYR 449 H -0.04 0.65 0.16 -0.55 8.29 8.50 2dkiA1 TYR 449 HA 0.02 -0.04 0.52 -0.75 4.56 4.31 2dkiA1 TYR 449 HB2 0.05 0.01 0.10 -0.04 3.06 3.19 2dkiA1 TYR 449 HB3 0.01 0.03 0.02 -0.04 2.98 3.00 2dkiA1 TYR 449 HD2 -0.07 0.03 -0.03 -0.04 7.15 7.04 2dkiA1 TYR 449 HE2 -0.53 -0.01 -0.17 -0.04 6.85 6.10 2dkiA1 ALA 450 H 0.12 0.03 0.17 -0.55 8.40 8.18 2dkiA1 ALA 450 HA 0.03 0.15 0.55 -0.75 4.34 4.32 2dkiA1 ALA 450 HB3 0.00 -0.01 0.11 -0.04 1.41 1.46 2dkiA1 PRO 451 HA 0.07 0.24 0.27 -0.51 4.44 4.50 2dkiA1 PRO 451 HB2 0.03 -0.07 0.01 -0.04 2.28 2.20 2dkiA1 PRO 451 HB3 0.04 -0.02 -0.06 -0.04 2.02 1.93 2dkiA1 PRO 451 HG2 0.03 -0.05 0.07 -0.04 2.03 2.04 2dkiA1 PRO 451 HG3 0.05 0.20 0.07 -0.04 2.03 2.31 2dkiA1 PRO 451 HD2 0.01 0.02 0.18 -0.04 3.68 3.85 2dkiA1 PRO 451 HD3 0.04 0.17 0.19 -0.04 3.65 4.00 2dkiA1 SER 452 H 0.06 0.75 0.30 -0.55 8.46 9.03 2dkiA1 SER 452 HA 0.02 0.09 0.46 -0.75 4.49 4.31 2dkiA1 SER 452 HB2 -0.01 -0.15 0.20 -0.04 3.95 3.95 2dkiA1 SER 452 HB3 0.00 0.32 -0.26 -0.04 3.93 3.95 2dkiA1 LEU 453 H -0.00 0.14 0.13 -0.55 8.37 8.09 2dkiA1 LEU 453 HA 0.06 0.11 0.40 -0.75 4.35 4.16 2dkiA1 LEU 453 HB2 -0.00 0.01 0.08 -0.04 1.64 1.69 2dkiA1 LEU 453 HB3 -0.04 -0.09 0.12 -0.04 1.64 1.58 2dkiA1 LEU 453 HG -0.19 0.03 -0.34 -0.04 1.64 1.10 2dkiA1 LEU 453 HD13 0.09 0.03 -0.03 -0.04 0.93 0.98 2dkiA1 LEU 453 HD23 -0.06 -0.00 -0.09 -0.04 0.89 0.70 2dkiA1 LEU 454 H 0.01 -0.04 -0.12 -0.55 8.37 7.68 2dkiA1 LEU 454 HA 0.24 0.24 0.71 -0.75 4.35 4.79 2dkiA1 LEU 454 HB2 0.04 -0.03 -0.01 -0.04 1.64 1.60 2dkiA1 LEU 454 HB3 0.23 0.01 -0.04 -0.04 1.64 1.81 2dkiA1 LEU 454 HG -0.16 -0.08 -0.10 -0.04 1.64 1.25 2dkiA1 LEU 454 HD13 0.05 0.00 -0.06 -0.04 0.93 0.88 2dkiA1 LEU 454 HD23 -0.32 0.03 -0.09 -0.04 0.89 0.47 2dkiA1 THR 455 H 0.08 -0.08 -0.19 -0.55 8.28 7.55 2dkiA1 THR 455 HA 0.11 0.26 1.01 -0.75 4.39 5.01 2dkiA1 THR 455 HB 0.09 0.03 -0.05 -0.04 4.32 4.36 2dkiA1 THR 455 HG23 0.15 0.12 -0.30 -0.04 1.22 1.14 2dkiA1 GLY 456 H 0.03 0.63 0.29 -0.55 8.43 8.83 2dkiA1 GLY 456 HA2 0.02 0.09 0.43 -0.51 4.01 4.04 2dkiA1 GLY 456 HA3 0.00 -0.10 0.42 -0.51 4.01 3.82 2dkiA1 GLN 457 H 0.03 0.06 0.19 -0.55 8.47 8.19 2dkiA1 GLN 457 HA 0.04 0.29 0.68 -0.75 4.36 4.62 2dkiA1 GLN 457 HB2 0.02 0.06 0.09 -0.04 2.15 2.28 2dkiA1 GLN 457 HB3 0.01 -0.12 0.07 -0.04 2.02 1.94 2dkiA1 GLN 457 HG2 0.01 -0.01 0.09 -0.04 2.40 2.45 2dkiA1 GLN 457 HG3 0.02 0.08 0.10 -0.04 2.39 2.54 2dkiA1 GLN 457 HE21 0.00 -0.02 0.00 -0.04 6.97 6.92 2dkiA1 GLN 457 HE22 0.00 0.04 0.02 -0.04 7.69 7.71 2dkiA1 ALA 458 H 0.04 0.00 -0.12 -0.55 8.40 7.77 2dkiA1 ALA 458 HA 0.04 -0.03 0.30 -0.75 4.34 3.89 2dkiA1 ALA 458 HB3 0.05 0.12 0.05 -0.04 1.41 1.59 2dkiA1 LYS 459 H -0.03 0.05 -0.05 -0.55 8.42 7.83 2dkiA1 LYS 459 HA -0.09 0.21 0.57 -0.75 4.32 4.25 2dkiA1 LYS 459 HB2 -0.21 -0.05 0.08 -0.04 1.87 1.66 2dkiA1 LYS 459 HB3 -0.30 0.02 0.08 -0.04 1.79 1.55 2dkiA1 LYS 459 HG2 -0.07 0.07 -0.00 -0.04 1.46 1.42 2dkiA1 LYS 459 HG3 -0.05 -0.02 -0.07 -0.04 1.46 1.28 2dkiA1 LYS 459 HD2 -0.08 -0.00 0.02 -0.04 1.69 1.58 2dkiA1 LYS 459 HD3 -0.04 0.04 0.00 -0.04 1.68 1.64 2dkiA1 LYS 459 HE2 -0.07 -0.03 0.01 -0.04 2.99 2.85 2dkiA1 LYS 459 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 2dkiA1 HIS 460 H 0.02 0.07 -0.21 -0.55 8.41 7.74 2dkiA1 HIS 460 HA 0.01 0.22 0.91 -0.75 4.63 5.02 2dkiA1 HIS 460 HB2 0.02 0.27 0.18 -0.04 3.26 3.69 2dkiA1 HIS 460 HB3 0.02 -0.05 0.16 -0.04 3.20 3.29 2dkiA1 HIS 460 HD2 0.01 0.01 0.02 -0.04 6.97 6.96 2dkiA1 HIS 460 HE1 0.00 0.01 0.00 -0.04 7.75 7.72 2dkiA1 GLN 461 H 0.02 0.38 -0.43 -0.55 8.47 7.90 2dkiA1 GLN 461 HA 0.06 0.10 0.30 -0.75 4.36 4.07 2dkiA1 GLN 461 HB2 0.03 0.04 0.12 -0.04 2.15 2.30 2dkiA1 GLN 461 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 2dkiA1 GLN 461 HG2 0.01 0.04 -0.02 -0.04 2.40 2.39 2dkiA1 GLN 461 HG3 0.00 -0.01 -0.21 -0.04 2.39 2.14 2dkiA1 GLN 461 HE21 0.06 0.30 -0.24 -0.04 6.97 7.05 2dkiA1 GLN 461 HE22 0.02 -0.08 -0.17 -0.04 7.69 7.42 2dkiA1 ALA 462 H 0.03 0.11 -0.33 -0.55 8.40 7.66 2dkiA1 ALA 462 HA 0.00 0.12 0.36 -0.75 4.34 4.07 2dkiA1 ALA 462 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 2dkiA1 LEU 463 H 0.06 0.39 -0.55 -0.55 8.37 7.73 2dkiA1 LEU 463 HA 0.04 -0.05 0.49 -0.75 4.35 4.08 2dkiA1 LEU 463 HB2 0.07 0.15 -0.01 -0.04 1.64 1.82 2dkiA1 LEU 463 HB3 0.06 0.05 0.05 -0.04 1.64 1.75 2dkiA1 LEU 463 HG 0.11 -0.02 0.02 -0.04 1.64 1.72 2dkiA1 LEU 463 HD13 0.00 -0.00 -0.12 -0.04 0.93 0.77 2dkiA1 LEU 463 HD23 0.05 0.01 0.01 -0.04 0.89 0.92 2dkiA1 ALA 464 H 0.03 0.36 -0.45 -0.55 8.40 7.79 2dkiA1 ALA 464 HA -0.09 0.15 0.42 -0.75 4.34 4.06 2dkiA1 ALA 464 HB3 0.08 -0.01 -0.09 -0.04 1.41 1.35 2dkiA1 SER 465 H -0.07 0.50 0.01 -0.55 8.46 8.35 2dkiA1 SER 465 HA -0.04 0.07 0.31 -0.75 4.49 4.08 2dkiA1 SER 465 HB2 -0.06 -0.06 0.01 -0.04 3.95 3.80 2dkiA1 SER 465 HB3 -0.05 -0.01 0.11 -0.04 3.93 3.94 2dkiA1 GLY 466 H -0.28 0.78 -0.28 -0.55 8.43 8.11 2dkiA1 GLY 466 HA2 -0.25 0.05 0.42 -0.51 4.01 3.72 2dkiA1 GLY 466 HA3 -0.51 -0.03 0.29 -0.51 4.01 3.25 2dkiA1 PHE 467 H -0.11 0.51 -0.55 -0.55 8.34 7.64 2dkiA1 PHE 467 HA -0.10 0.19 0.86 -0.75 4.62 4.82 2dkiA1 PHE 467 HB2 -0.05 0.03 0.06 -0.04 3.15 3.15 2dkiA1 PHE 467 HB3 0.05 -0.04 0.01 -0.04 3.06 3.05 2dkiA1 PHE 467 HD2 -0.31 -0.03 -0.06 -0.04 7.28 6.83 2dkiA1 PHE 467 HE2 -1.03 0.03 -0.20 -0.04 7.38 6.14 2dkiA1 PHE 467 HZ -0.47 -0.07 -0.16 -0.04 7.32 6.57 2dkiA1 THR 468 H -0.04 0.20 -0.22 -0.55 8.28 7.67 2dkiA1 THR 468 HA -0.01 -0.05 0.31 -0.75 4.39 3.89 2dkiA1 THR 468 HB -0.15 -0.00 0.03 -0.04 4.32 4.16 2dkiA1 THR 468 HG23 -0.26 0.03 -0.18 -0.04 1.22 0.77 2dkiA1 VAL 469 H 0.03 0.01 0.13 -0.55 8.24 7.86 2dkiA1 VAL 469 HA 0.08 0.02 0.24 -0.75 4.13 3.72 2dkiA1 VAL 469 HB 0.07 -0.01 0.01 -0.04 2.12 2.15 2dkiA1 VAL 469 HG13 0.08 0.00 -0.28 -0.04 0.97 0.73 2dkiA1 VAL 469 HG23 0.07 -0.05 -0.06 -0.04 0.95 0.86 2dkiA1 GLY 470 H 0.13 0.42 0.14 -0.55 8.43 8.58 2dkiA1 GLY 470 HA2 0.24 -0.01 0.34 -0.51 4.01 4.08 2dkiA1 GLY 470 HA3 0.21 0.28 0.62 -0.51 4.01 4.61 2dkiA1 MET 471 H 0.01 0.45 -0.16 -0.55 8.47 8.22 2dkiA1 MET 471 HA 0.10 0.30 0.94 -0.75 4.52 5.10 2dkiA1 MET 471 HB2 -0.10 0.07 -0.01 -0.04 2.15 2.07 2dkiA1 MET 471 HB3 -0.06 -0.01 0.10 -0.04 2.03 2.02 2dkiA1 MET 471 HG2 -0.17 0.15 -0.08 -0.04 2.63 2.49 2dkiA1 MET 471 HG3 -0.70 -0.02 -0.31 -0.04 2.56 1.49 2dkiA1 MET 471 HE3 -0.08 0.01 -0.07 -0.04 2.10 1.91 2dkiA1 ARG 472 H 0.04 0.17 0.12 -0.55 8.46 8.24 2dkiA1 ARG 472 HA -0.41 0.08 0.48 -0.75 4.34 3.74 2dkiA1 ARG 472 HB2 -0.37 0.06 0.05 -0.04 1.90 1.60 2dkiA1 ARG 472 HB3 -0.38 -0.03 0.10 -0.04 1.80 1.45 2dkiA1 ARG 472 HG2 -0.10 -0.04 0.01 -0.04 1.67 1.49 2dkiA1 ARG 472 HG3 -0.10 0.01 0.03 -0.04 1.67 1.57 2dkiA1 ARG 472 HD2 -0.04 -0.08 -0.95 -0.04 3.22 2.11 2dkiA1 ARG 472 HD3 -0.05 0.09 -0.29 -0.04 3.22 2.92 2dkiA1 PHE 473 H 0.05 0.66 0.30 -0.55 8.34 8.80 2dkiA1 PHE 473 HA 0.09 0.03 0.43 -0.75 4.62 4.42 2dkiA1 PHE 473 HB2 -0.06 0.02 0.01 -0.04 3.15 3.07 2dkiA1 PHE 473 HB3 -0.06 -0.01 0.17 -0.04 3.06 3.12 2dkiA1 PHE 473 HD2 -0.25 -0.02 -0.11 -0.04 7.28 6.85 2dkiA1 PHE 473 HE2 -1.04 -0.07 -0.23 -0.04 7.38 5.99 2dkiA1 PHE 473 HZ -1.12 -0.05 -0.17 -0.04 7.32 5.93 2dkiA1 HIS 474 H 0.08 0.24 0.20 -0.55 8.41 8.39 2dkiA1 HIS 474 HA -0.12 -0.01 0.46 -0.75 4.63 4.21 2dkiA1 HIS 474 HB2 -0.16 0.06 0.18 -0.04 3.26 3.30 2dkiA1 HIS 474 HB3 -0.33 0.03 0.23 -0.04 3.20 3.09 2dkiA1 HIS 474 HD2 -0.12 -0.16 -0.03 -0.04 6.97 6.61 2dkiA1 HIS 474 HE1 -0.14 0.06 0.09 -0.04 7.75 7.71 2dkiA1 SER 475 H 0.01 0.15 0.22 -0.55 8.46 8.30 2dkiA1 SER 475 HA -0.24 0.00 0.28 -0.75 4.49 3.77 2dkiA1 SER 475 HB2 0.04 0.12 0.09 -0.04 3.95 4.17 2dkiA1 SER 475 HB3 -0.06 0.00 0.02 -0.04 3.93 3.86 2dkiA1 ALA 476 H -0.17 0.10 0.24 -0.55 8.40 8.02 2dkiA1 ALA 476 HA -0.22 0.16 0.54 -0.75 4.34 4.07 2dkiA1 ALA 476 HB3 -0.21 0.04 -0.04 -0.04 1.41 1.17 2dkiA1 PRO 477 HA -0.09 0.24 0.71 -0.51 4.44 4.80 2dkiA1 PRO 477 HB2 -0.03 0.01 0.06 -0.04 2.28 2.28 2dkiA1 PRO 477 HB3 -0.07 0.01 0.09 -0.04 2.02 2.01 2dkiA1 PRO 477 HG2 -0.04 0.10 0.18 -0.04 2.03 2.22 2dkiA1 PRO 477 HG3 -0.06 0.04 0.10 -0.04 2.03 2.08 2dkiA1 PRO 477 HD2 -0.13 0.12 0.23 -0.04 3.68 3.86 2dkiA1 PRO 477 HD3 -0.12 0.13 0.14 -0.04 3.65 3.76 2dkiA1 VAL 478 H -0.02 0.68 0.50 -0.55 8.24 8.85 2dkiA1 VAL 478 HA 0.08 -0.01 0.72 -0.75 4.13 4.17 2dkiA1 VAL 478 HB 0.14 0.08 0.12 -0.04 2.12 2.42 2dkiA1 VAL 478 HG13 -0.03 -0.01 -0.19 -0.04 0.97 0.70 2dkiA1 VAL 478 HG23 -0.18 -0.00 -0.21 -0.04 0.95 0.52 2dkiA1 VAL 479 H 0.19 0.77 0.22 -0.55 8.24 8.86 2dkiA1 VAL 479 HA 0.05 0.28 0.92 -0.75 4.13 4.63 2dkiA1 VAL 479 HB 0.10 -0.02 -0.07 -0.04 2.12 2.08 2dkiA1 VAL 479 HG13 -0.35 0.02 -0.28 -0.04 0.97 0.32 2dkiA1 VAL 479 HG23 0.02 -0.04 -0.28 -0.04 0.95 0.62 2dkiA1 ARG 480 H 0.07 0.64 0.15 -0.55 8.46 8.78 2dkiA1 ARG 480 HA -0.21 0.18 0.64 -0.75 4.34 4.19 2dkiA1 ARG 480 HB2 0.10 0.13 0.09 -0.04 1.90 2.18 2dkiA1 ARG 480 HB3 -0.04 -0.24 0.17 -0.04 1.80 1.65 2dkiA1 ARG 480 HG2 -0.13 -0.20 0.01 -0.04 1.67 1.31 2dkiA1 ARG 480 HG3 -0.48 0.13 0.12 -0.04 1.67 1.39 2dkiA1 ARG 480 HD2 -0.06 0.03 -0.01 -0.04 3.22 3.14 2dkiA1 ARG 480 HD3 0.07 0.07 -0.03 -0.04 3.22 3.29 2dkiA1 VAL 481 H -0.15 0.64 0.42 -0.55 8.24 8.60 2dkiA1 VAL 481 HA 0.10 0.01 0.46 -0.75 4.13 3.94 2dkiA1 VAL 481 HB 0.01 0.05 0.08 -0.04 2.12 2.22 2dkiA1 VAL 481 HG13 0.08 0.02 -0.05 -0.04 0.97 0.98 2dkiA1 VAL 481 HG23 0.15 -0.03 -0.10 -0.04 0.95 0.93 2dkiA1 CYS 482 H -0.07 0.18 0.02 -0.55 8.50 8.09 2dkiA1 CYS 482 HA -0.00 0.08 0.43 -0.75 4.58 4.33 2dkiA1 CYS 482 HB2 -0.08 -0.02 0.14 -0.04 2.97 2.96 2dkiA1 CYS 482 HB3 0.05 0.16 0.25 -0.04 2.97 3.39 2dkiA1 ASP 483 H -0.06 0.00 -0.30 -0.55 8.40 7.49 2dkiA1 ASP 483 HA -0.04 0.22 0.74 -0.75 4.63 4.80 2dkiA1 ASP 483 HB2 -0.04 0.01 0.11 -0.04 2.71 2.75 2dkiA1 ASP 483 HB3 -0.06 0.08 -0.17 -0.04 2.70 2.50 2dkiA1 ALA 484 H -0.13 0.30 -0.01 -0.55 8.40 8.01 2dkiA1 ALA 484 HA -0.51 0.08 0.29 -0.75 4.34 3.44 2dkiA1 ALA 484 HB3 -0.36 0.03 -0.01 -0.04 1.41 1.02 2dkiA1 LYS 485 H -0.08 -0.01 -0.20 -0.55 8.42 7.58 2dkiA1 LYS 485 HA -0.05 0.23 0.73 -0.75 4.32 4.48 2dkiA1 LYS 485 HB2 -0.01 0.04 -0.03 -0.04 1.87 1.82 2dkiA1 LYS 485 HB3 0.01 -0.10 0.01 -0.04 1.79 1.67 2dkiA1 LYS 485 HG2 0.03 0.19 -0.28 -0.04 1.46 1.35 2dkiA1 LYS 485 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 2dkiA1 LYS 485 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.62 2dkiA1 LYS 485 HD3 0.05 -0.03 -0.09 -0.04 1.68 1.57 2dkiA1 LYS 485 HE2 0.05 0.05 -0.01 -0.04 2.99 3.04 2dkiA1 LYS 485 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.95 2dkiA1 PRO 486 HA 0.01 0.16 0.72 -0.51 4.44 4.82 2dkiA1 PRO 486 HB2 -0.00 0.01 0.11 -0.04 2.28 2.35 2dkiA1 PRO 486 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.07 2dkiA1 PRO 486 HG2 -0.01 0.01 0.11 -0.04 2.03 2.10 2dkiA1 PRO 486 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 2dkiA1 PRO 486 HD2 -0.00 0.08 0.26 -0.04 3.68 3.97 2dkiA1 PRO 486 HD3 -0.03 0.27 0.36 -0.04 3.65 4.20 2dkiA1 VAL 487 H 0.03 0.54 0.38 -0.55 8.24 8.65 2dkiA1 VAL 487 HA 0.00 0.18 0.69 -0.75 4.13 4.24 2dkiA1 VAL 487 HB 0.07 0.03 -0.02 -0.04 2.12 2.16 2dkiA1 VAL 487 HG13 0.10 0.05 -0.41 -0.04 0.97 0.67 2dkiA1 VAL 487 HG23 0.16 -0.01 -0.35 -0.04 0.95 0.71 2dkiA1 GLN 488 H -0.13 0.23 0.07 -0.55 8.47 8.09 2dkiA1 GLN 488 HA -0.20 0.13 0.53 -0.75 4.36 4.06 2dkiA1 GLN 488 HB2 -0.99 0.06 0.11 -0.04 2.15 1.29 2dkiA1 GLN 488 HB3 -0.66 -0.07 -0.07 -0.04 2.02 1.18 2dkiA1 GLN 488 HG2 -0.27 0.01 -0.11 -0.04 2.40 1.99 2dkiA1 GLN 488 HG3 -0.51 0.04 -0.07 -0.04 2.39 1.81 2dkiA1 GLN 488 HE21 -0.15 0.03 -0.11 -0.04 6.97 6.70 2dkiA1 GLN 488 HE22 -0.15 0.02 -0.12 -0.04 7.69 7.39 2dkiA1 LEU 489 H -0.15 0.67 0.23 -0.55 8.37 8.57 2dkiA1 LEU 489 HA -0.27 0.09 0.21 -0.75 4.35 3.63 2dkiA1 LEU 489 HB2 -0.18 0.04 0.02 -0.04 1.64 1.48 2dkiA1 LEU 489 HB3 -0.09 -0.08 0.10 -0.04 1.64 1.53 2dkiA1 LEU 489 HG -0.24 0.02 -0.30 -0.04 1.64 1.08 2dkiA1 LEU 489 HD13 -0.36 0.00 -0.10 -0.04 0.93 0.43 2dkiA1 LEU 489 HD23 -0.08 -0.00 -0.15 -0.04 0.89 0.61 2dkiA1 GLY 490 H -0.03 -0.02 -0.20 -0.55 8.43 7.63 2dkiA1 GLY 490 HA2 0.25 0.11 0.32 -0.51 4.01 4.19 2dkiA1 GLY 490 HA3 0.23 0.06 0.26 -0.51 4.01 4.04 2dkiA1 HIS 491 H 0.07 0.47 -0.52 -0.55 8.41 7.87 2dkiA1 HIS 491 HA 0.07 0.18 0.48 -0.75 4.63 4.61 2dkiA1 HIS 491 HB2 0.05 0.12 0.05 -0.04 3.26 3.43 2dkiA1 HIS 491 HB3 0.06 0.04 0.07 -0.04 3.20 3.33 2dkiA1 HIS 491 HD2 0.10 0.02 -0.34 -0.04 6.97 6.71 2dkiA1 HIS 491 HE1 -0.11 -0.00 -0.06 -0.04 7.75 7.52 2dkiA1 CYS 492 H 0.14 0.31 -0.48 -0.55 8.50 7.92 2dkiA1 CYS 492 HA 0.10 0.07 0.43 -0.75 4.58 4.43 2dkiA1 CYS 492 HB2 0.16 0.02 -0.02 -0.04 2.97 3.08 2dkiA1 CYS 492 HB3 0.04 -0.01 -0.03 -0.04 2.97 2.94 2dkiA1 GLY 493 H 0.11 0.25 -0.40 -0.55 8.43 7.84 2dkiA1 GLY 493 HA2 -0.04 0.10 0.53 -0.51 4.01 4.09 2dkiA1 GLY 493 HA3 0.01 -0.02 0.28 -0.51 4.01 3.77 2dkiA1 LYS 494 H -0.03 0.22 0.17 -0.55 8.42 8.23 2dkiA1 LYS 494 HA -0.07 0.14 0.84 -0.75 4.32 4.47 2dkiA1 LYS 494 HB2 -0.03 -0.05 0.06 -0.04 1.87 1.82 2dkiA1 LYS 494 HB3 -0.06 0.08 0.10 -0.04 1.79 1.87 2dkiA1 LYS 494 HG2 0.01 0.07 -0.16 -0.04 1.46 1.34 2dkiA1 LYS 494 HG3 0.00 -0.05 -0.01 -0.04 1.46 1.37 2dkiA1 LYS 494 HD2 -0.05 0.08 0.08 -0.04 1.69 1.76 2dkiA1 LYS 494 HD3 -0.04 -0.01 -0.14 -0.04 1.68 1.46 2dkiA1 LYS 494 HE2 0.04 0.11 -0.02 -0.04 2.99 3.08 2dkiA1 LYS 494 HE3 0.01 -0.08 0.00 -0.04 2.99 2.88 2dkiA1 ALA 495 H -0.24 0.61 0.16 -0.55 8.40 8.38 2dkiA1 ALA 495 HA -0.05 0.09 0.54 -0.75 4.34 4.18 2dkiA1 ALA 495 HB3 -0.79 -0.00 0.07 -0.04 1.41 0.64 2dkiA1 ASP 496 H -0.04 0.57 -0.15 -0.55 8.40 8.22 2dkiA1 ASP 496 HA 0.01 0.27 0.93 -0.75 4.63 5.09 2dkiA1 ASP 496 HB2 0.06 0.04 0.16 -0.04 2.71 2.92 2dkiA1 ASP 496 HB3 -0.00 0.01 -0.08 -0.04 2.70 2.59 2dkiA1 GLY 497 H 0.04 0.11 -0.02 -0.55 8.43 8.02 2dkiA1 GLY 497 HA2 0.08 -0.10 0.28 -0.51 4.01 3.77 2dkiA1 GLY 497 HA3 0.24 0.12 0.41 -0.51 4.01 4.27 2dkiA1 ARG 498 H -0.07 0.01 -0.24 -0.55 8.46 7.61 2dkiA1 ARG 498 HA -0.04 0.25 0.86 -0.75 4.34 4.65 2dkiA1 ARG 498 HB2 -0.06 -0.10 -0.04 -0.04 1.90 1.66 2dkiA1 ARG 498 HB3 -0.05 0.08 -0.18 -0.04 1.80 1.61 2dkiA1 ARG 498 HG2 -0.02 0.19 -0.23 -0.04 1.67 1.56 2dkiA1 ARG 498 HG3 0.01 0.02 -0.18 -0.04 1.67 1.49 2dkiA1 ARG 498 HD2 -0.02 0.05 -0.28 -0.04 3.22 2.93 2dkiA1 ARG 498 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.09 2dkiA1 TRP 499 H 0.11 0.51 0.29 -0.55 7.97 8.33 2dkiA1 TRP 499 HA -0.23 0.09 0.58 -0.75 4.62 4.31 2dkiA1 TRP 499 HB2 -0.29 0.06 0.14 -0.04 3.23 3.10 2dkiA1 TRP 499 HB3 0.08 -0.04 0.00 -0.04 3.23 3.24 2dkiA1 TRP 499 HD1 -0.29 0.15 0.07 -0.04 7.22 7.11 2dkiA1 TRP 499 HE1 0.14 0.02 -0.05 -0.04 10.20 10.27 2dkiA1 TRP 499 HE3 0.32 0.03 -0.21 -0.04 7.59 7.69 2dkiA1 TRP 499 HZ2 0.48 -0.01 -0.06 -0.04 7.44 7.81 2dkiA1 TRP 499 HZ3 0.35 -0.05 -0.15 -0.04 7.13 7.25 2dkiA1 TRP 499 HH2 0.26 -0.00 -0.06 -0.04 7.19 7.34 2dkiA1 ARG 500 H 0.02 0.72 0.32 -0.55 8.46 8.97 2dkiA1 ARG 500 HA -0.14 0.32 1.02 -0.75 4.34 4.79 2dkiA1 ARG 500 HB2 -0.26 -0.00 0.03 -0.04 1.90 1.63 2dkiA1 ARG 500 HB3 -0.84 -0.09 -0.11 -0.04 1.80 0.72 2dkiA1 ARG 500 HG2 -0.30 -0.09 -0.20 -0.04 1.67 1.04 2dkiA1 ARG 500 HG3 -0.31 0.11 -0.05 -0.04 1.67 1.38 2dkiA1 ARG 500 HD2 -0.15 0.02 -0.81 -0.04 3.22 2.24 2dkiA1 ARG 500 HD3 -0.17 -0.01 -0.18 -0.04 3.22 2.82 2dkiA1 LEU 501 H -0.26 0.75 0.19 -0.55 8.37 8.50 2dkiA1 LEU 501 HA -0.02 0.14 0.84 -0.75 4.35 4.56 2dkiA1 LEU 501 HB2 -0.06 -0.04 0.06 -0.04 1.64 1.56 2dkiA1 LEU 501 HB3 -0.00 -0.06 -0.10 -0.04 1.64 1.44 2dkiA1 LEU 501 HG 0.13 0.02 -0.47 -0.04 1.64 1.29 2dkiA1 LEU 501 HD13 -0.11 -0.00 -0.16 -0.04 0.93 0.61 2dkiA1 LEU 501 HD23 0.26 0.06 -0.16 -0.04 0.89 1.00 2dkiA1 TYR 502 H -0.01 0.69 0.15 -0.55 8.29 8.57 2dkiA1 TYR 502 HA -0.21 0.28 0.89 -0.75 4.56 4.76 2dkiA1 TYR 502 HB2 -0.07 0.00 0.21 -0.04 3.06 3.16 2dkiA1 TYR 502 HB3 -0.32 -0.04 -0.03 -0.04 2.98 2.55 2dkiA1 TYR 502 HD2 -0.46 0.05 -0.10 -0.04 7.15 6.60 2dkiA1 TYR 502 HE2 -0.62 0.05 -0.13 -0.04 6.85 6.12 2dkiA1 ALA 503 H -0.13 0.72 0.28 -0.55 8.40 8.74 2dkiA1 ALA 503 HA 0.05 0.18 0.97 -0.75 4.34 4.79 2dkiA1 ALA 503 HB3 -0.05 -0.02 0.04 -0.04 1.41 1.33 2dkiA1 PHE 504 H 0.30 0.71 0.32 -0.55 8.34 9.11 2dkiA1 PHE 504 HA 0.02 0.18 0.83 -0.75 4.62 4.89 2dkiA1 PHE 504 HB2 0.00 -0.03 0.20 -0.04 3.15 3.28 2dkiA1 PHE 504 HB3 -0.15 0.00 -0.00 -0.04 3.06 2.87 2dkiA1 PHE 504 HD2 -0.43 0.05 -0.09 -0.04 7.28 6.77 2dkiA1 PHE 504 HE2 -0.16 -0.01 -0.15 -0.04 7.38 7.02 2dkiA1 PHE 504 HZ -0.03 0.02 -0.16 -0.04 7.32 7.11 2dkiA1 ALA 505 H 0.14 0.77 0.36 -0.55 8.40 9.13 2dkiA1 ALA 505 HA 0.11 -0.08 0.54 -0.75 4.34 4.15 2dkiA1 ALA 505 HB3 0.03 -0.02 0.14 -0.04 1.41 1.52 2dkiA1 ALA 506 H 0.12 -0.06 0.19 -0.55 8.40 8.11 2dkiA1 ALA 506 HA 0.13 0.25 0.34 -0.75 4.34 4.30 2dkiA1 ALA 506 HB3 0.08 0.07 -0.09 -0.04 1.41 1.42 2dkiA1 GLN 507 H 0.04 0.57 0.30 -0.55 8.47 8.83 2dkiA1 GLN 507 HA -0.02 0.07 0.38 -0.75 4.36 4.03 2dkiA1 GLN 507 HB2 -0.01 0.05 0.08 -0.04 2.15 2.23 2dkiA1 GLN 507 HB3 0.01 -0.06 0.12 -0.04 2.02 2.06 2dkiA1 GLN 507 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.31 2dkiA1 GLN 507 HG3 -0.00 -0.00 -0.23 -0.04 2.39 2.11 2dkiA1 GLN 507 HE21 -0.10 0.00 -0.01 -0.04 6.97 6.82 2dkiA1 GLN 507 HE22 -0.07 -0.00 0.02 -0.04 7.69 7.60 2dkiA1 ASN 508 H 0.04 0.13 -0.15 -0.55 8.53 8.00 2dkiA1 ASN 508 HA 0.03 0.21 0.78 -0.75 4.76 5.02 2dkiA1 ASN 508 HB2 0.03 0.03 0.02 -0.04 2.88 2.92 2dkiA1 ASN 508 HB3 0.02 0.01 0.12 -0.04 2.79 2.90 2dkiA1 ASN 508 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 2dkiA1 ASN 508 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 2dkiA1 ASP 509 H 0.09 0.44 -0.37 -0.55 8.40 8.01 2dkiA1 ASP 509 HA 0.09 0.19 0.35 -0.75 4.63 4.50 2dkiA1 ASP 509 HB2 0.20 0.23 0.15 -0.04 2.71 3.25 2dkiA1 ASP 509 HB3 0.20 -0.03 0.04 -0.04 2.70 2.87 2dkiA1 LEU 510 H 0.13 0.17 -0.17 -0.55 8.37 7.95 2dkiA1 LEU 510 HA 0.03 0.09 0.35 -0.75 4.35 4.07 2dkiA1 LEU 510 HB2 -0.06 -0.05 0.08 -0.04 1.64 1.57 2dkiA1 LEU 510 HB3 -0.07 0.03 -0.02 -0.04 1.64 1.54 2dkiA1 LEU 510 HG -0.20 0.05 -0.01 -0.04 1.64 1.44 2dkiA1 LEU 510 HD13 -0.74 0.00 -0.01 -0.04 0.93 0.15 2dkiA1 LEU 510 HD23 -0.38 -0.01 -0.03 -0.04 0.89 0.42 2dkiA1 ALA 511 H 0.02 0.06 -0.38 -0.55 8.40 7.55 2dkiA1 ALA 511 HA -0.01 0.15 0.64 -0.75 4.34 4.37 2dkiA1 ALA 511 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 2dkiA1 GLN 512 H 0.04 0.37 -0.19 -0.55 8.47 8.15 2dkiA1 GLN 512 HA 0.02 0.21 0.97 -0.75 4.36 4.81 2dkiA1 GLN 512 HB2 0.03 -0.05 0.13 -0.04 2.15 2.22 2dkiA1 GLN 512 HB3 0.02 -0.08 0.06 -0.04 2.02 1.98 2dkiA1 GLN 512 HG2 0.01 0.10 -0.19 -0.04 2.40 2.28 2dkiA1 GLN 512 HG3 0.02 0.01 -0.20 -0.04 2.39 2.17 2dkiA1 GLN 512 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 2dkiA1 GLN 512 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 2dkiA1 PRO 513 HA 0.06 0.09 0.51 -0.51 4.44 4.58 2dkiA1 PRO 513 HB2 0.03 0.00 -0.03 -0.04 2.28 2.24 2dkiA1 PRO 513 HB3 0.04 0.00 0.05 -0.04 2.02 2.07 2dkiA1 PRO 513 HG2 0.02 0.06 0.01 -0.04 2.03 2.08 2dkiA1 PRO 513 HG3 0.03 0.13 -0.04 -0.04 2.03 2.11 2dkiA1 PRO 513 HD2 0.02 0.06 0.12 -0.04 3.68 3.83 2dkiA1 PRO 513 HD3 0.02 0.26 -0.45 -0.04 3.65 3.45 2dkiA1 GLU 514 H 0.03 0.08 -0.34 -0.55 8.60 7.83 2dkiA1 GLU 514 HA 0.03 0.06 0.31 -0.75 4.29 3.94 2dkiA1 GLU 514 HB2 0.02 -0.01 -0.09 -0.04 2.09 1.96 2dkiA1 GLU 514 HB3 0.02 0.00 0.07 -0.04 1.99 2.03 2dkiA1 GLU 514 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 2dkiA1 GLU 514 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 2dkiA1 SER 515 H 0.04 0.31 -0.39 -0.55 8.46 7.87 2dkiA1 SER 515 HA 0.04 0.17 0.61 -0.75 4.49 4.55 2dkiA1 SER 515 HB2 0.01 -0.15 0.14 -0.04 3.95 3.91 2dkiA1 SER 515 HB3 0.01 0.10 -0.13 -0.04 3.93 3.86 2dkiA1 GLY 516 H 0.04 0.12 0.10 -0.55 8.43 8.15 2dkiA1 GLY 516 HA2 0.06 0.06 0.33 -0.51 4.01 3.96 2dkiA1 GLY 516 HA3 0.07 0.09 0.58 -0.51 4.01 4.24 2dkiA1 LEU 517 H 0.09 0.10 0.20 -0.55 8.37 8.21 2dkiA1 LEU 517 HA 0.05 0.10 0.35 -0.75 4.35 4.10 2dkiA1 LEU 517 HB2 0.02 -0.04 0.08 -0.04 1.64 1.66 2dkiA1 LEU 517 HB3 0.08 0.01 0.07 -0.04 1.64 1.76 2dkiA1 LEU 517 HG -0.04 0.00 -0.03 -0.04 1.64 1.53 2dkiA1 LEU 517 HD13 -0.33 0.00 -0.11 -0.04 0.93 0.45 2dkiA1 LEU 517 HD23 0.01 0.01 -0.33 -0.04 0.89 0.54 2dkiA1 LEU 518 H 0.12 0.18 -0.09 -0.55 8.37 8.04 2dkiA1 LEU 518 HA 0.09 0.07 0.43 -0.75 4.35 4.18 2dkiA1 LEU 518 HB2 0.09 0.10 0.09 -0.04 1.64 1.87 2dkiA1 LEU 518 HB3 0.07 0.04 0.04 -0.04 1.64 1.76 2dkiA1 LEU 518 HG 0.20 -0.14 -0.05 -0.04 1.64 1.61 2dkiA1 LEU 518 HD13 0.07 0.05 -0.00 -0.04 0.93 1.01 2dkiA1 LEU 518 HD23 0.17 0.00 -0.01 -0.04 0.89 1.02 2dkiA1 ALA 519 H 0.09 0.17 -0.59 -0.55 8.40 7.52 2dkiA1 ALA 519 HA 0.09 0.10 0.37 -0.75 4.34 4.14 2dkiA1 ALA 519 HB3 0.11 0.06 -0.17 -0.04 1.41 1.36 2dkiA1 LEU 520 H 0.11 0.41 -0.25 -0.55 8.37 8.09 2dkiA1 LEU 520 HA -0.19 0.01 0.37 -0.75 4.35 3.78 2dkiA1 LEU 520 HB2 0.11 0.08 0.07 -0.04 1.64 1.85 2dkiA1 LEU 520 HB3 0.04 0.15 0.15 -0.04 1.64 1.95 2dkiA1 LEU 520 HG -0.01 0.01 -0.27 -0.04 1.64 1.32 2dkiA1 LEU 520 HD13 -0.05 0.01 -0.00 -0.04 0.93 0.85 2dkiA1 LEU 520 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2dkiA1 CYS 521 H 0.03 0.46 -0.24 -0.55 8.50 8.21 2dkiA1 CYS 521 HA -0.03 0.03 0.34 -0.75 4.58 4.17 2dkiA1 CYS 521 HB2 0.03 0.19 0.17 -0.04 2.97 3.32 2dkiA1 CYS 521 HB3 0.00 -0.09 -0.03 -0.04 2.97 2.81 2dkiA1 ARG 522 H 0.04 0.51 -0.19 -0.55 8.46 8.27 2dkiA1 ARG 522 HA -0.00 -0.02 0.39 -0.75 4.34 3.95 2dkiA1 ARG 522 HB2 0.05 0.12 0.16 -0.04 1.90 2.19 2dkiA1 ARG 522 HB3 0.08 0.11 0.12 -0.04 1.80 2.07 2dkiA1 ARG 522 HG2 0.04 -0.04 -0.05 -0.04 1.67 1.58 2dkiA1 ARG 522 HG3 0.02 -0.03 0.05 -0.04 1.67 1.67 2dkiA1 ARG 522 HD2 0.05 0.00 -0.02 -0.04 3.22 3.21 2dkiA1 ARG 522 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 2dkiA1 PHE 523 H 0.10 0.55 -0.23 -0.55 8.34 8.21 2dkiA1 PHE 523 HA -0.07 -0.04 0.50 -0.75 4.62 4.26 2dkiA1 PHE 523 HB2 -0.11 -0.05 0.09 -0.04 3.15 3.05 2dkiA1 PHE 523 HB3 -0.43 0.18 0.23 -0.04 3.06 2.99 2dkiA1 PHE 523 HD2 -0.22 0.04 0.01 -0.04 7.28 7.06 2dkiA1 PHE 523 HE2 -0.08 -0.02 -0.08 -0.04 7.38 7.17 2dkiA1 PHE 523 HZ -0.04 0.08 -0.13 -0.04 7.32 7.19 2dkiA1 LEU 524 H -0.10 0.72 0.05 -0.55 8.37 8.49 2dkiA1 LEU 524 HA -0.60 -0.09 0.35 -0.75 4.35 3.26 2dkiA1 LEU 524 HB2 -0.13 0.07 0.11 -0.04 1.64 1.65 2dkiA1 LEU 524 HB3 -0.21 -0.00 0.02 -0.04 1.64 1.40 2dkiA1 LEU 524 HG -0.02 0.13 0.03 -0.04 1.64 1.75 2dkiA1 LEU 524 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.67 2dkiA1 LEU 524 HD23 -0.21 -0.03 -0.01 -0.04 0.89 0.60 2dkiA1 GLU 525 H -0.15 0.36 -0.33 -0.55 8.60 7.94 2dkiA1 GLU 525 HA -0.15 0.21 0.84 -0.75 4.29 4.44 2dkiA1 GLU 525 HB2 -0.07 -0.02 0.01 -0.04 2.09 1.97 2dkiA1 GLU 525 HB3 -0.08 -0.04 0.02 -0.04 1.99 1.84 2dkiA1 GLU 525 HG2 -0.06 0.32 0.16 -0.04 2.34 2.71 2dkiA1 GLU 525 HG3 -0.06 0.01 0.00 -0.04 2.34 2.25 2dkiA1 GLY 526 H -0.12 0.47 0.06 -0.55 8.43 8.29 2dkiA1 GLY 526 HA2 -0.08 0.14 0.67 -0.51 4.01 4.22 2dkiA1 GLY 526 HA3 -0.06 -0.03 0.32 -0.51 4.01 3.73 2dkiA1 ASP 527 H -0.25 0.54 0.11 -0.55 8.40 8.25 2dkiA1 ASP 527 HA -0.06 0.04 0.70 -0.75 4.63 4.56 2dkiA1 ASP 527 HB2 0.04 -0.00 0.16 -0.04 2.71 2.87 2dkiA1 ASP 527 HB3 -0.57 0.07 0.16 -0.04 2.70 2.32 2dkiA1 ALA 528 H -0.07 0.17 0.19 -0.55 8.40 8.13 2dkiA1 ALA 528 HA -0.13 0.17 0.30 -0.75 4.34 3.92 2dkiA1 ALA 528 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 2dkiA1 ALA 529 H -0.07 -0.04 -0.44 -0.55 8.40 7.30 2dkiA1 ALA 529 HA -0.10 0.20 0.56 -0.75 4.34 4.25 2dkiA1 ALA 529 HB3 0.03 -0.02 0.00 -0.04 1.41 1.38 2dkiA1 SER 530 H -0.32 0.58 -0.37 -0.55 8.46 7.80 2dkiA1 SER 530 HA -0.29 0.02 0.42 -0.75 4.49 3.89 2dkiA1 SER 530 HB2 -1.00 -0.11 0.03 -0.04 3.95 2.83 2dkiA1 SER 530 HB3 -1.05 0.15 0.10 -0.04 3.93 3.08 2dkiA1 PRO 531 HA -0.24 0.12 0.37 -0.51 4.44 4.18 2dkiA1 PRO 531 HB2 -0.54 0.07 -0.07 -0.04 2.28 1.70 2dkiA1 PRO 531 HB3 0.16 0.07 0.08 -0.04 2.02 2.29 2dkiA1 PRO 531 HG2 -0.47 -0.01 0.02 -0.04 2.03 1.53 2dkiA1 PRO 531 HG3 -0.01 0.03 -0.10 -0.04 2.03 1.91 2dkiA1 PRO 531 HD2 -0.10 0.04 0.18 -0.04 3.68 3.76 2dkiA1 PRO 531 HD3 0.10 0.11 0.15 -0.04 3.65 3.97 2dkiA1 LEU 532 H -0.43 0.06 -0.24 -0.55 8.37 7.21 2dkiA1 LEU 532 HA -0.11 0.06 0.34 -0.75 4.35 3.89 2dkiA1 LEU 532 HB2 -0.37 -0.10 0.06 -0.04 1.64 1.19 2dkiA1 LEU 532 HB3 -0.29 0.17 0.13 -0.04 1.64 1.61 2dkiA1 LEU 532 HG -0.12 0.06 -0.18 -0.04 1.64 1.36 2dkiA1 LEU 532 HD13 0.05 0.05 0.15 -0.04 0.93 1.14 2dkiA1 LEU 532 HD23 -0.12 -0.02 -0.10 -0.04 0.89 0.61 2dkiA1 ARG 533 H -0.27 0.10 -0.27 -0.55 8.46 7.47 2dkiA1 ARG 533 HA -0.13 0.11 0.55 -0.75 4.34 4.11 2dkiA1 ARG 533 HB2 -0.23 0.07 0.03 -0.04 1.90 1.73 2dkiA1 ARG 533 HB3 -0.16 -0.06 -0.02 -0.04 1.80 1.52 2dkiA1 ARG 533 HG2 -0.18 -0.01 -0.04 -0.04 1.67 1.40 2dkiA1 ARG 533 HG3 -0.24 0.07 -0.21 -0.04 1.67 1.24 2dkiA1 ARG 533 HD2 -0.11 -0.07 -0.01 -0.04 3.22 2.99 2dkiA1 ARG 533 HD3 -0.13 0.51 -0.04 -0.04 3.22 3.53 2dkiA1 ARG 534 H -0.35 0.51 -0.12 -0.55 8.46 7.95 2dkiA1 ARG 534 HA -0.32 0.01 0.39 -0.75 4.34 3.66 2dkiA1 ARG 534 HB2 -0.97 -0.02 0.00 -0.04 1.90 0.87 2dkiA1 ARG 534 HB3 -1.18 -0.07 -0.11 -0.04 1.80 0.40 2dkiA1 ARG 534 HG2 -0.30 0.24 0.01 -0.04 1.67 1.58 2dkiA1 ARG 534 HG3 -0.34 -0.02 -0.23 -0.04 1.67 1.03 2dkiA1 ARG 534 HD2 -0.25 -0.02 0.02 -0.04 3.22 2.93 2dkiA1 ARG 534 HD3 -0.17 -0.08 -0.01 -0.04 3.22 2.92 2dkiA1 PHE 535 H -0.23 0.51 -0.22 -0.55 8.34 7.84 2dkiA1 PHE 535 HA -0.04 0.25 0.97 -0.75 4.62 5.05 2dkiA1 PHE 535 HB2 0.06 0.01 -0.03 -0.04 3.15 3.15 2dkiA1 PHE 535 HB3 -0.08 0.03 0.08 -0.04 3.06 3.05 2dkiA1 PHE 535 HD2 -0.05 0.13 -0.36 -0.04 7.28 6.96 2dkiA1 PHE 535 HE2 -0.05 -0.08 -0.32 -0.04 7.38 6.89 2dkiA1 PHE 535 HZ -0.07 -0.05 -0.20 -0.04 7.32 6.97 2dkiA1 THR 536 H 0.01 0.27 -0.25 -0.55 8.28 7.76 2dkiA1 THR 536 HA 0.02 0.09 0.67 -0.75 4.39 4.42 2dkiA1 THR 536 HB -0.01 0.04 0.15 -0.04 4.32 4.46 2dkiA1 THR 536 HG23 -0.00 -0.01 -0.20 -0.04 1.22 0.97 2dkiA1 PRO 537 HA 0.00 -0.02 0.39 -0.51 4.44 4.30 2dkiA1 PRO 537 HB2 -0.00 -0.06 0.04 -0.04 2.28 2.21 2dkiA1 PRO 537 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 2dkiA1 PRO 537 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 2dkiA1 PRO 537 HG3 0.01 0.12 0.08 -0.04 2.03 2.20 2dkiA1 PRO 537 HD2 -0.01 -0.02 0.16 -0.04 3.68 3.76 2dkiA1 PRO 537 HD3 0.00 0.41 0.36 -0.04 3.65 4.38 2dkiA1 ALA 538 H -0.01 0.07 0.18 -0.55 8.40 8.09 2dkiA1 ALA 538 HA -0.02 0.05 0.43 -0.75 4.34 4.05 2dkiA1 ALA 538 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.46 2dkiA1 GLY 539 H -0.01 0.11 0.17 -0.55 8.43 8.15 2dkiA1 GLY 539 HA2 -0.01 -0.05 0.34 -0.51 4.01 3.78 2dkiA1 GLY 539 HA3 -0.00 0.07 0.47 -0.51 4.01 4.04 2dkiA1 GLN 540 H -0.01 0.50 -0.30 -0.55 8.47 8.12 2dkiA1 GLN 540 HA 0.00 0.08 0.78 -0.75 4.36 4.48 2dkiA1 GLN 540 HB2 -0.00 0.29 -0.00 -0.04 2.15 2.39 2dkiA1 GLN 540 HB3 0.00 -0.05 0.04 -0.04 2.02 1.97 2dkiA1 GLN 540 HG2 0.01 -0.07 0.02 -0.04 2.40 2.31 2dkiA1 GLN 540 HG3 0.00 0.03 -0.17 -0.04 2.39 2.22 2dkiA1 GLN 540 HE21 -0.00 0.03 0.01 -0.04 6.97 6.97 2dkiA1 GLN 540 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 2dkiA1 ASP 541 H 0.00 0.10 0.14 -0.55 8.40 8.10 2dkiA1 ASP 541 HA -0.01 0.08 0.45 -0.75 4.63 4.40 2dkiA1 ASP 541 HB2 0.00 0.04 0.09 -0.04 2.71 2.80 2dkiA1 ASP 541 HB3 -0.00 0.00 0.05 -0.04 2.70 2.71 2dkiA1 ILE 542 H -0.02 0.20 0.20 -0.55 8.25 8.08 2dkiA1 ILE 542 HA -0.01 0.15 0.34 -0.75 4.18 3.90 2dkiA1 ILE 542 HB -0.03 0.01 0.16 -0.04 1.89 2.00 2dkiA1 ILE 542 HG12 -0.04 -0.01 0.07 -0.04 1.49 1.48 2dkiA1 ILE 542 HG13 -0.04 0.06 0.11 -0.04 1.21 1.30 2dkiA1 ILE 542 HG23 -0.03 0.01 -0.05 -0.04 0.93 0.83 2dkiA1 ILE 542 HD13 -0.05 -0.01 0.00 -0.04 0.88 0.78 2dkiA1 ASP 543 H -0.00 -0.01 -0.58 -0.55 8.40 7.25 2dkiA1 ASP 543 HA 0.02 0.35 0.92 -0.75 4.63 5.17 2dkiA1 ASP 543 HB2 -0.00 0.01 0.19 -0.04 2.71 2.87 2dkiA1 ASP 543 HB3 -0.01 -0.00 0.00 -0.04 2.70 2.65 2dkiA1 SER 544 H 0.00 0.64 -0.18 -0.55 8.46 8.37 2dkiA1 SER 544 HA 0.00 0.11 0.46 -0.75 4.49 4.30 2dkiA1 SER 544 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 2dkiA1 SER 544 HB3 0.00 -0.18 0.12 -0.04 3.93 3.83 2dkiA1 ILE 545 H -0.03 -0.05 -0.29 -0.55 8.25 7.32 2dkiA1 ILE 545 HA -0.15 0.26 0.91 -0.75 4.18 4.45 2dkiA1 ILE 545 HB -0.19 -0.04 -0.03 -0.04 1.89 1.59 2dkiA1 ILE 545 HG12 -0.06 -0.14 -0.34 -0.04 1.49 0.92 2dkiA1 ILE 545 HG13 -0.06 0.15 -0.00 -0.04 1.21 1.26 2dkiA1 ILE 545 HG23 -0.74 0.00 -0.12 -0.04 0.93 0.03 2dkiA1 ILE 545 HD13 -0.09 0.03 0.02 -0.04 0.88 0.81 2dkiA1 PHE 546 H 0.03 0.05 -0.03 -0.55 8.34 7.84 2dkiA1 PHE 546 HA -0.03 0.22 0.81 -0.75 4.62 4.86 2dkiA1 PHE 546 HB2 -0.12 0.04 0.10 -0.04 3.15 3.13 2dkiA1 PHE 546 HB3 -0.12 -0.05 -0.14 -0.04 3.06 2.70 2dkiA1 PHE 546 HD2 -0.21 0.02 -0.14 -0.04 7.28 6.91 2dkiA1 PHE 546 HE2 -1.37 0.08 -0.20 -0.04 7.38 5.85 2dkiA1 PHE 546 HZ -1.04 0.02 -0.13 -0.04 7.32 6.12 2dkiA1 ASP 547 H 0.03 0.88 0.15 -0.55 8.40 8.92 2dkiA1 ASP 547 HA -0.02 0.12 0.74 -0.75 4.63 4.72 2dkiA1 ASP 547 HB2 -0.04 0.07 -0.03 -0.04 2.71 2.66 2dkiA1 ASP 547 HB3 -0.10 0.00 0.14 -0.04 2.70 2.71 2dkiA1 LEU 548 H -0.03 0.27 0.12 -0.55 8.37 8.19 2dkiA1 LEU 548 HA -0.12 0.11 0.80 -0.75 4.35 4.39 2dkiA1 LEU 548 HB2 -0.05 -0.04 -0.02 -0.04 1.64 1.49 2dkiA1 LEU 548 HB3 -0.04 0.08 0.11 -0.04 1.64 1.76 2dkiA1 LEU 548 HG -0.04 0.00 -0.33 -0.04 1.64 1.23 2dkiA1 LEU 548 HD13 -0.06 0.02 -0.06 -0.04 0.93 0.79 2dkiA1 LEU 548 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.67 2dkiA1 ARG 549 H -0.18 0.70 0.39 -0.55 8.46 8.81 2dkiA1 ARG 549 HA 0.07 0.27 0.96 -0.75 4.34 4.88 2dkiA1 ARG 549 HB2 -0.06 -0.14 0.03 -0.04 1.90 1.70 2dkiA1 ARG 549 HB3 0.22 0.02 -0.01 -0.04 1.80 1.99 2dkiA1 ARG 549 HG2 -0.41 0.01 -0.27 -0.04 1.67 0.96 2dkiA1 ARG 549 HG3 -0.14 -0.03 -0.14 -0.04 1.67 1.33 2dkiA1 ARG 549 HD2 -0.01 0.35 -0.58 -0.04 3.22 2.94 2dkiA1 ARG 549 HD3 -0.07 -0.00 -0.33 -0.04 3.22 2.77 2dkiA1 ALA 550 H 0.08 0.88 0.39 -0.55 8.40 9.20 2dkiA1 ALA 550 HA -0.16 0.17 1.11 -0.75 4.34 4.71 2dkiA1 ALA 550 HB3 -0.17 -0.02 0.08 -0.04 1.41 1.26 2dkiA1 VAL 551 H -0.29 0.71 0.33 -0.55 8.24 8.45 2dkiA1 VAL 551 HA 0.11 0.26 0.99 -0.75 4.13 4.73 2dkiA1 VAL 551 HB -0.49 -0.08 0.03 -0.04 2.12 1.54 2dkiA1 VAL 551 HG13 0.19 -0.01 -0.29 -0.04 0.97 0.82 2dkiA1 VAL 551 HG23 -0.36 0.02 -0.35 -0.04 0.95 0.22 2dkiA1 PHE 552 H 0.35 0.79 0.35 -0.55 8.34 9.28 2dkiA1 PHE 552 HA 0.21 0.10 0.92 -0.75 4.62 5.10 2dkiA1 PHE 552 HB2 0.11 0.13 0.11 -0.04 3.15 3.46 2dkiA1 PHE 552 HB3 0.06 -0.12 0.07 -0.04 3.06 3.03 2dkiA1 PHE 552 HD2 0.08 0.05 -0.00 -0.04 7.28 7.37 2dkiA1 PHE 552 HE2 0.05 -0.02 -0.10 -0.04 7.38 7.27 2dkiA1 PHE 552 HZ 0.04 0.03 -0.09 -0.04 7.32 7.26 2dkiA1 PRO 553 HA -0.31 0.05 0.51 -0.51 4.44 4.18 2dkiA1 PRO 553 HB2 -0.42 -0.02 0.02 -0.04 2.28 1.82 2dkiA1 PRO 553 HB3 -1.58 0.02 0.06 -0.04 2.02 0.48 2dkiA1 PRO 553 HG2 -0.10 0.01 0.04 -0.04 2.03 1.94 2dkiA1 PRO 553 HG3 -0.22 0.05 -0.05 -0.04 2.03 1.76 2dkiA1 PRO 553 HD2 0.19 0.03 0.19 -0.04 3.68 4.05 2dkiA1 PRO 553 HD3 -0.06 0.32 0.13 -0.04 3.65 4.00 2dkiA1 GLN 554 H 0.08 0.03 -0.25 -0.55 8.47 7.79 2dkiA1 GLN 554 HA -0.01 0.02 0.41 -0.75 4.36 4.03 2dkiA1 GLN 554 HB2 0.00 -0.02 -0.06 -0.04 2.15 2.04 2dkiA1 GLN 554 HB3 -0.03 0.07 -0.09 -0.04 2.02 1.93 2dkiA1 GLN 554 HG2 -0.05 0.06 -0.01 -0.04 2.40 2.36 2dkiA1 GLN 554 HG3 -0.03 -0.01 0.02 -0.04 2.39 2.33 2dkiA1 GLN 554 HE21 -0.00 0.33 0.17 -0.04 6.97 7.43 2dkiA1 GLN 554 HE22 -0.02 -0.04 0.02 -0.04 7.69 7.61 2dkiA1 ALA 555 H -0.00 0.08 0.13 -0.55 8.40 8.05 2dkiA1 ALA 555 HA 0.09 0.10 0.41 -0.75 4.34 4.19 2dkiA1 ALA 555 HB3 -0.06 0.01 0.08 -0.04 1.41 1.40 2dkiA1 TYR 556 H 0.33 0.17 0.17 -0.55 8.29 8.41 2dkiA1 TYR 556 HA 0.05 0.12 0.29 -0.75 4.56 4.27 2dkiA1 TYR 556 HB2 0.03 0.06 0.02 -0.04 3.06 3.13 2dkiA1 TYR 556 HB3 0.07 0.03 0.06 -0.04 2.98 3.09 2dkiA1 TYR 556 HD2 0.02 0.05 -0.04 -0.04 7.15 7.14 2dkiA1 TYR 556 HE2 0.01 0.02 -0.04 -0.04 6.85 6.80 2dkiA1 THR 557 H -0.78 0.01 -0.33 -0.55 8.28 6.63 2dkiA1 THR 557 HA -0.27 0.15 0.33 -0.75 4.39 3.85 2dkiA1 THR 557 HB -0.23 0.03 0.06 -0.04 4.32 4.14 2dkiA1 THR 557 HG23 -0.80 0.00 -0.00 -0.04 1.22 0.38 2dkiA1 GLU 558 H -0.11 0.77 -0.63 -0.55 8.60 8.10 2dkiA1 GLU 558 HA -0.08 0.16 0.75 -0.75 4.29 4.36 2dkiA1 GLU 558 HB2 -0.06 0.06 -0.08 -0.04 2.09 1.97 2dkiA1 GLU 558 HB3 -0.07 -0.04 0.10 -0.04 1.99 1.94 2dkiA1 GLU 558 HG2 -0.07 0.04 -0.11 -0.04 2.34 2.16 2dkiA1 GLU 558 HG3 -0.09 -0.09 -0.11 -0.04 2.34 2.01 2dkiA1 VAL 559 H -0.05 0.56 -0.22 -0.55 8.24 7.98 2dkiA1 VAL 559 HA -0.19 0.10 0.80 -0.75 4.13 4.09 2dkiA1 VAL 559 HB 0.00 0.09 0.12 -0.04 2.12 2.29 2dkiA1 VAL 559 HG13 -0.18 -0.02 -0.24 -0.04 0.97 0.49 2dkiA1 VAL 559 HG23 -0.10 0.01 -0.20 -0.04 0.95 0.62 2dkiA1 ALA 560 H -0.10 0.22 -0.01 -0.55 8.40 7.96 2dkiA1 ALA 560 HA -0.03 0.12 0.57 -0.75 4.34 4.25 2dkiA1 ALA 560 HB3 -0.04 0.02 0.04 -0.04 1.41 1.39 2dkiA1 LEU 561 H 0.01 0.29 0.13 -0.55 8.37 8.25 2dkiA1 LEU 561 HA 0.02 0.07 0.24 -0.75 4.35 3.93 2dkiA1 LEU 561 HB2 0.06 -0.05 0.11 -0.04 1.64 1.72 2dkiA1 LEU 561 HB3 0.09 0.07 -0.04 -0.04 1.64 1.72 2dkiA1 LEU 561 HG 0.05 0.09 0.02 -0.04 1.64 1.76 2dkiA1 LEU 561 HD13 0.14 -0.00 0.00 -0.04 0.93 1.03 2dkiA1 LEU 561 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 2dkiA1 GLU 562 H 0.02 0.06 -0.17 -0.55 8.60 7.96 2dkiA1 GLU 562 HA 0.02 0.12 0.31 -0.75 4.29 3.98 2dkiA1 GLU 562 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 2dkiA1 GLU 562 HB3 0.02 -0.01 0.07 -0.04 1.99 2.03 2dkiA1 GLU 562 HG2 -0.00 0.07 -0.26 -0.04 2.34 2.11 2dkiA1 GLU 562 HG3 0.00 0.00 -0.07 -0.04 2.34 2.23 2dkiA1 THR 563 H -0.01 0.34 -0.62 -0.55 8.28 7.44 2dkiA1 THR 563 HA -0.00 0.16 0.77 -0.75 4.39 4.56 2dkiA1 THR 563 HB -0.02 -0.03 0.15 -0.04 4.32 4.38 2dkiA1 THR 563 HG23 -0.02 -0.04 -0.08 -0.04 1.22 1.05 2dkiA1 LEU 564 H 0.01 0.54 -0.22 -0.55 8.37 8.15 2dkiA1 LEU 564 HA 0.03 0.13 0.87 -0.75 4.35 4.63 2dkiA1 LEU 564 HB2 0.03 0.15 0.03 -0.04 1.64 1.82 2dkiA1 LEU 564 HB3 0.07 -0.03 -0.00 -0.04 1.64 1.63 2dkiA1 LEU 564 HG -0.02 0.09 -0.21 -0.04 1.64 1.46 2dkiA1 LEU 564 HD13 0.08 -0.03 -0.13 -0.04 0.93 0.82 2dkiA1 LEU 564 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 2dkiA1 PRO 565 HA 0.01 0.08 0.40 -0.51 4.44 4.42 2dkiA1 PRO 565 HB2 0.01 -0.09 -0.00 -0.04 2.28 2.16 2dkiA1 PRO 565 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 2dkiA1 PRO 565 HG2 0.05 0.01 0.08 -0.04 2.03 2.13 2dkiA1 PRO 565 HG3 0.03 0.09 0.06 -0.04 2.03 2.18 2dkiA1 PRO 565 HD2 0.08 0.06 0.14 -0.04 3.68 3.92 2dkiA1 PRO 565 HD3 0.06 0.19 0.22 -0.04 3.65 4.09 2dkiA1 ALA 566 H -0.01 0.15 0.14 -0.55 8.40 8.13 2dkiA1 ALA 566 HA -0.03 0.19 0.32 -0.75 4.34 4.06 2dkiA1 ALA 566 HB3 -0.03 0.03 0.06 -0.04 1.41 1.42 2dkiA1 LEU 567 H -0.02 -0.00 -0.38 -0.55 8.37 7.42 2dkiA1 LEU 567 HA -0.04 0.12 0.31 -0.75 4.35 3.99 2dkiA1 LEU 567 HB2 -0.04 -0.01 0.02 -0.04 1.64 1.56 2dkiA1 LEU 567 HB3 -0.02 -0.06 -0.07 -0.04 1.64 1.44 2dkiA1 LEU 567 HG -0.04 0.03 -0.08 -0.04 1.64 1.51 2dkiA1 LEU 567 HD13 -0.05 0.03 -0.00 -0.04 0.93 0.86 2dkiA1 LEU 567 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.72 2dkiA1 LEU 568 H -0.01 0.33 -0.55 -0.55 8.37 7.60 2dkiA1 LEU 568 HA -0.01 0.15 0.58 -0.75 4.35 4.32 2dkiA1 LEU 568 HB2 0.04 0.17 -0.07 -0.04 1.64 1.73 2dkiA1 LEU 568 HB3 0.05 -0.07 -0.01 -0.04 1.64 1.57 2dkiA1 LEU 568 HG 0.04 -0.09 -0.11 -0.04 1.64 1.44 2dkiA1 LEU 568 HD13 0.16 -0.03 -0.06 -0.04 0.93 0.97 2dkiA1 LEU 568 HD23 0.01 0.02 -0.15 -0.04 0.89 0.74 2dkiA1 LEU 569 H -0.05 0.29 -0.46 -0.55 8.37 7.61 2dkiA1 LEU 569 HA -0.14 0.22 0.67 -0.75 4.35 4.34 2dkiA1 LEU 569 HB2 -0.07 0.01 -0.00 -0.04 1.64 1.53 2dkiA1 LEU 569 HB3 -0.19 -0.06 0.13 -0.04 1.64 1.48 2dkiA1 LEU 569 HG -0.12 -0.02 0.00 -0.04 1.64 1.46 2dkiA1 LEU 569 HD13 0.00 0.12 -0.42 -0.04 0.93 0.59 2dkiA1 LEU 569 HD23 -0.00 -0.03 -0.13 -0.04 0.89 0.69 2dkiA1 PRO 570 HA -0.06 0.10 0.51 -0.51 4.44 4.48 2dkiA1 PRO 570 HB2 -0.04 0.00 0.00 -0.04 2.28 2.21 2dkiA1 PRO 570 HB3 -0.04 0.05 0.11 -0.04 2.02 2.09 2dkiA1 PRO 570 HG2 -0.06 -0.11 0.09 -0.04 2.03 1.91 2dkiA1 PRO 570 HG3 -0.04 0.04 0.03 -0.04 2.03 2.02 2dkiA1 PRO 570 HD2 -0.08 0.21 -0.15 -0.04 3.68 3.62 2dkiA1 PRO 570 HD3 -0.05 0.17 -0.44 -0.04 3.65 3.29 2dkiA1 PRO 571 HA -0.06 0.27 0.37 -0.51 4.44 4.50 2dkiA1 PRO 571 HB2 -0.03 -0.03 0.04 -0.04 2.28 2.23 2dkiA1 PRO 571 HB3 -0.04 0.05 0.09 -0.04 2.02 2.08 2dkiA1 PRO 571 HG2 -0.03 -0.03 0.03 -0.04 2.03 1.96 2dkiA1 PRO 571 HG3 -0.03 -0.01 0.07 -0.04 2.03 2.01 2dkiA1 PRO 571 HD2 -0.04 0.02 0.23 -0.04 3.68 3.84 2dkiA1 PRO 571 HD3 -0.06 0.18 0.22 -0.04 3.65 3.95 2dkiA1 LYS 572 H -0.02 0.46 0.08 -0.55 8.42 8.39 2dkiA1 LYS 572 HA -0.01 0.05 0.47 -0.75 4.32 4.08 2dkiA1 LYS 572 HB2 -0.00 -0.13 0.09 -0.04 1.87 1.79 2dkiA1 LYS 572 HB3 -0.01 0.12 -0.12 -0.04 1.79 1.73 2dkiA1 LYS 572 HG2 -0.02 0.16 -0.25 -0.04 1.46 1.31 2dkiA1 LYS 572 HG3 -0.00 -0.05 -0.21 -0.04 1.46 1.15 2dkiA1 LYS 572 HD2 0.00 -0.03 -0.15 -0.04 1.69 1.47 2dkiA1 LYS 572 HD3 0.01 -0.04 -0.11 -0.04 1.68 1.49 2dkiA1 LYS 572 HE2 -0.01 -0.06 -0.10 -0.04 2.99 2.78 2dkiA1 LYS 572 HE3 -0.02 0.06 -0.11 -0.04 2.99 2.88 2dkiA1 GLY 573 H 0.01 0.11 0.11 -0.55 8.43 8.11 2dkiA1 GLY 573 HA2 0.02 0.08 0.36 -0.51 4.01 3.96 2dkiA1 GLY 573 HA3 0.02 0.08 0.37 -0.51 4.01 3.97 2dkiA1 GLN 574 H 0.02 0.14 0.14 -0.55 8.47 8.23 2dkiA1 GLN 574 HA 0.01 0.10 0.37 -0.75 4.36 4.09 2dkiA1 GLN 574 HB2 0.02 0.03 0.11 -0.04 2.15 2.27 2dkiA1 GLN 574 HB3 0.02 0.03 0.12 -0.04 2.02 2.14 2dkiA1 GLN 574 HG2 0.02 0.04 0.08 -0.04 2.40 2.50 2dkiA1 GLN 574 HG3 0.02 -0.10 0.15 -0.04 2.39 2.43 2dkiA1 GLN 574 HE21 0.03 0.04 0.04 -0.04 6.97 7.03 2dkiA1 GLN 574 HE22 0.02 0.00 0.05 -0.04 7.69 7.73 2dkiA1 LEU 575 H 0.02 0.11 -0.21 -0.55 8.37 7.75 2dkiA1 LEU 575 HA 0.01 0.21 0.88 -0.75 4.35 4.70 2dkiA1 LEU 575 HB2 0.03 0.04 0.07 -0.04 1.64 1.74 2dkiA1 LEU 575 HB3 0.02 -0.02 0.14 -0.04 1.64 1.73 2dkiA1 LEU 575 HG 0.03 -0.04 0.07 -0.04 1.64 1.66 2dkiA1 LEU 575 HD13 0.04 0.02 -0.14 -0.04 0.93 0.81 2dkiA1 LEU 575 HD23 0.02 0.02 -0.19 -0.04 0.89 0.70 2dkiA1 GLY 576 H 0.01 0.45 -0.24 -0.55 8.43 8.10 2dkiA1 GLY 576 HA2 -0.01 -0.00 0.25 -0.51 4.01 3.74 2dkiA1 GLY 576 HA3 -0.00 0.01 0.37 -0.51 4.01 3.88 2dkiA1 MET 577 H 0.01 0.06 -0.23 -0.55 8.47 7.76 2dkiA1 MET 577 HA 0.01 0.02 0.39 -0.75 4.52 4.19 2dkiA1 MET 577 HB2 0.02 0.01 0.07 -0.04 2.15 2.20 2dkiA1 MET 577 HB3 0.03 0.03 -0.04 -0.04 2.03 2.01 2dkiA1 MET 577 HG2 0.03 -0.04 0.01 -0.04 2.63 2.58 2dkiA1 MET 577 HG3 0.04 0.07 0.04 -0.04 2.56 2.67 2dkiA1 MET 577 HE3 0.03 0.01 -0.05 -0.04 2.10 2.05 2dkiA1 ILE 578 H -0.01 0.06 0.15 -0.55 8.25 7.90 2dkiA1 ILE 578 HA -0.14 0.26 0.57 -0.75 4.18 4.12 2dkiA1 ILE 578 HB -0.38 -0.11 0.03 -0.04 1.89 1.39 2dkiA1 ILE 578 HG12 -0.06 -0.06 0.06 -0.04 1.49 1.39 2dkiA1 ILE 578 HG13 -0.13 -0.06 -0.01 -0.04 1.21 0.97 2dkiA1 ILE 578 HG23 -0.67 0.04 -0.38 -0.04 0.93 -0.13 2dkiA1 ILE 578 HD13 -0.10 0.07 -0.10 -0.04 0.88 0.70 2dkiA1 ASP 579 H -0.15 0.70 0.07 -0.55 8.40 8.48 2dkiA1 ASP 579 HA -0.02 0.03 0.58 -0.75 4.63 4.47 2dkiA1 ASP 579 HB2 -0.04 0.08 0.03 -0.04 2.71 2.73 2dkiA1 ASP 579 HB3 -0.06 0.06 0.12 -0.04 2.70 2.78 2dkiA1 TYR 580 H 0.14 0.20 0.10 -0.55 8.29 8.18 2dkiA1 TYR 580 HA -0.04 0.24 0.79 -0.75 4.56 4.80 2dkiA1 TYR 580 HB2 -0.04 0.03 0.07 -0.04 3.06 3.09 2dkiA1 TYR 580 HB3 -0.05 -0.10 0.20 -0.04 2.98 3.00 2dkiA1 TYR 580 HD2 -0.02 0.02 0.00 -0.04 7.15 7.11 2dkiA1 TYR 580 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.75 2dkiA1 GLU 581 H 0.01 0.17 -0.31 -0.55 8.60 7.93 2dkiA1 GLU 581 HA -0.13 0.15 1.00 -0.75 4.29 4.55 2dkiA1 GLU 581 HB2 0.06 0.08 0.07 -0.04 2.09 2.25 2dkiA1 GLU 581 HB3 0.07 0.02 0.11 -0.04 1.99 2.15 2dkiA1 GLU 581 HG2 0.03 -0.01 -0.27 -0.04 2.34 2.05 2dkiA1 GLU 581 HG3 0.05 -0.10 -0.09 -0.04 2.34 2.16 2dkiA1 LYS 582 H -0.07 0.20 -0.21 -0.55 8.42 7.78 2dkiA1 LYS 582 HA 0.10 0.23 0.92 -0.75 4.32 4.82 2dkiA1 LYS 582 HB2 -0.01 0.32 0.13 -0.04 1.87 2.26 2dkiA1 LYS 582 HB3 0.01 0.00 0.23 -0.04 1.79 2.00 2dkiA1 LYS 582 HG2 -0.02 -0.15 -0.16 -0.04 1.46 1.08 2dkiA1 LYS 582 HG3 -0.02 0.09 -0.02 -0.04 1.46 1.46 2dkiA1 LYS 582 HD2 0.01 0.32 0.11 -0.04 1.69 2.09 2dkiA1 LYS 582 HD3 0.04 -0.00 -0.22 -0.04 1.68 1.45 2dkiA1 LYS 582 HE2 -0.00 -0.10 -0.09 -0.04 2.99 2.75 2dkiA1 LYS 582 HE3 -0.01 0.03 0.00 -0.04 2.99 2.96 2dkiA1 VAL 583 H -0.29 0.09 0.01 -0.55 8.24 7.51 2dkiA1 VAL 583 HA 0.07 0.29 1.21 -0.75 4.13 4.95 2dkiA1 VAL 583 HB -0.02 -0.08 0.12 -0.04 2.12 2.10 2dkiA1 VAL 583 HG13 0.28 -0.01 -0.11 -0.04 0.97 1.09 2dkiA1 VAL 583 HG23 0.07 0.03 -0.13 -0.04 0.95 0.87 2dkiA1 PHE 584 H 0.28 0.74 0.44 -0.55 8.34 9.25 2dkiA1 PHE 584 HA 0.11 0.10 1.18 -0.75 4.62 5.25 2dkiA1 PHE 584 HB2 0.04 -0.02 -0.02 -0.04 3.15 3.11 2dkiA1 PHE 584 HB3 0.07 -0.01 0.03 -0.04 3.06 3.11 2dkiA1 PHE 584 HD2 0.02 0.06 -0.36 -0.04 7.28 6.96 2dkiA1 PHE 584 HE2 0.03 0.04 -0.20 -0.04 7.38 7.21 2dkiA1 PHE 584 HZ 0.05 0.15 -0.11 -0.04 7.32 7.37 2dkiA1 SER 585 H 0.30 0.60 0.41 -0.55 8.46 9.23 2dkiA1 SER 585 HA 0.32 0.37 0.87 -0.75 4.49 5.30 2dkiA1 SER 585 HB2 0.27 -0.10 0.11 -0.04 3.95 4.19 2dkiA1 SER 585 HB3 0.23 0.07 0.17 -0.04 3.93 4.36 2dkiA1 PRO 586 HA 0.19 0.15 0.73 -0.51 4.44 4.99 2dkiA1 PRO 586 HB2 0.16 0.04 -0.16 -0.04 2.28 2.28 2dkiA1 PRO 586 HB3 0.27 -0.21 0.15 -0.04 2.02 2.20 2dkiA1 PRO 586 HG2 0.14 0.17 0.07 -0.04 2.03 2.37 2dkiA1 PRO 586 HG3 0.46 0.02 0.02 -0.04 2.03 2.48 2dkiA1 PRO 586 HD2 0.17 -0.02 -0.04 -0.04 3.68 3.75 2dkiA1 PRO 586 HD3 0.24 0.52 0.14 -0.04 3.65 4.51 2dkiA1 ASP 587 H 0.09 0.31 0.10 -0.55 8.40 8.35 2dkiA1 ASP 587 HA 0.08 0.08 0.57 -0.75 4.63 4.60 2dkiA1 ASP 587 HB2 0.03 0.07 -0.03 -0.04 2.71 2.74 2dkiA1 ASP 587 HB3 0.04 0.22 0.12 -0.04 2.70 3.04 2dkiA1 LEU 588 H 0.11 0.24 0.07 -0.55 8.37 8.24 2dkiA1 LEU 588 HA 0.06 0.18 0.71 -0.75 4.35 4.55 2dkiA1 LEU 588 HB2 0.09 -0.02 0.01 -0.04 1.64 1.68 2dkiA1 LEU 588 HB3 0.05 0.01 0.09 -0.04 1.64 1.75 2dkiA1 LEU 588 HG 0.11 0.04 -0.37 -0.04 1.64 1.38 2dkiA1 LEU 588 HD13 0.05 0.03 -0.04 -0.04 0.93 0.93 2dkiA1 LEU 588 HD23 0.06 0.03 -0.09 -0.04 0.89 0.85 2dkiA1 LYS 589 H 0.07 -0.00 -0.11 -0.55 8.42 7.82 2dkiA1 LYS 589 HA 0.05 0.14 0.57 -0.75 4.32 4.33 2dkiA1 LYS 589 HB2 0.08 -0.01 0.07 -0.04 1.87 1.97 2dkiA1 LYS 589 HB3 0.05 -0.03 0.09 -0.04 1.79 1.85 2dkiA1 LYS 589 HG2 0.03 0.01 -0.21 -0.04 1.46 1.26 2dkiA1 LYS 589 HG3 0.04 0.00 0.02 -0.04 1.46 1.49 2dkiA1 LYS 589 HD2 0.05 0.01 0.00 -0.04 1.69 1.71 2dkiA1 LYS 589 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 2dkiA1 LYS 589 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 2dkiA1 LYS 589 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2dkiA1 ASN 590 H 0.03 0.02 -0.13 -0.55 8.53 7.91 2dkiA1 ASN 590 HA 0.02 0.12 0.69 -0.75 4.76 4.83 2dkiA1 ASN 590 HB2 0.01 -0.01 0.02 -0.04 2.88 2.86 2dkiA1 ASN 590 HB3 0.01 0.10 -0.04 -0.04 2.79 2.82 2dkiA1 ASN 590 HD21 0.01 0.05 -0.02 -0.04 7.03 7.03 2dkiA1 ASN 590 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 2dkiA1 ALA 591 H 0.01 0.14 0.11 -0.55 8.40 8.11 2dkiA1 ALA 591 HA 0.01 -0.01 0.32 -0.75 4.34 3.91 2dkiA1 ALA 591 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 2dkiA1 GLY 592 H 0.01 0.08 0.17 -0.55 8.43 8.14 2dkiA1 GLY 592 HA2 -0.00 -0.03 0.36 -0.51 4.01 3.82 2dkiA1 GLY 592 HA3 -0.01 0.10 0.39 -0.51 4.01 3.98 2dkiA1 GLN 593 H 0.01 0.23 -0.09 -0.55 8.47 8.07 2dkiA1 GLN 593 HA -0.02 0.25 0.92 -0.75 4.36 4.76 2dkiA1 GLN 593 HB2 0.01 0.12 0.02 -0.04 2.15 2.26 2dkiA1 GLN 593 HB3 -0.00 -0.09 0.16 -0.04 2.02 2.05 2dkiA1 GLN 593 HG2 -0.00 0.20 -0.48 -0.04 2.40 2.07 2dkiA1 GLN 593 HG3 -0.00 -0.12 -0.10 -0.04 2.39 2.13 2dkiA1 GLN 593 HE21 -0.03 -0.05 -0.01 -0.04 6.97 6.84 2dkiA1 GLN 593 HE22 -0.02 0.12 -0.22 -0.04 7.69 7.53 2dkiA1 ASP 594 H 0.03 0.01 -0.03 -0.55 8.40 7.87 2dkiA1 ASP 594 HA 0.10 0.04 0.63 -0.75 4.63 4.65 2dkiA1 ASP 594 HB2 0.07 0.12 0.10 -0.04 2.71 2.96 2dkiA1 ASP 594 HB3 0.07 -0.04 0.18 -0.04 2.70 2.86 2dkiA1 ILE 595 H 0.11 0.23 0.27 -0.55 8.25 8.30 2dkiA1 ILE 595 HA -0.07 0.10 0.29 -0.75 4.18 3.76 2dkiA1 ILE 595 HB 0.02 0.30 0.12 -0.04 1.89 2.29 2dkiA1 ILE 595 HG12 -0.10 -0.05 -0.23 -0.04 1.49 1.07 2dkiA1 ILE 595 HG13 -0.11 0.03 -0.04 -0.04 1.21 1.06 2dkiA1 ILE 595 HG23 0.09 -0.02 -0.10 -0.04 0.93 0.86 2dkiA1 ILE 595 HD13 0.21 0.03 -0.14 -0.04 0.88 0.94 2dkiA1 PHE 596 H 0.37 0.07 -0.30 -0.55 8.34 7.94 2dkiA1 PHE 596 HA -0.04 0.09 0.34 -0.75 4.62 4.26 2dkiA1 PHE 596 HB2 0.04 -0.04 0.00 -0.04 3.15 3.11 2dkiA1 PHE 596 HB3 0.02 0.05 -0.04 -0.04 3.06 3.05 2dkiA1 PHE 596 HD2 0.10 -0.06 -0.10 -0.04 7.28 7.18 2dkiA1 PHE 596 HE2 0.19 0.14 -0.33 -0.04 7.38 7.34 2dkiA1 PHE 596 HZ 0.19 0.18 -0.18 -0.04 7.32 7.47 2dkiA1 GLU 597 H 0.10 0.24 -0.33 -0.55 8.60 8.07 2dkiA1 GLU 597 HA 0.01 0.11 0.59 -0.75 4.29 4.25 2dkiA1 GLU 597 HB2 0.05 -0.11 0.08 -0.04 2.09 2.07 2dkiA1 GLU 597 HB3 0.00 0.09 0.06 -0.04 1.99 2.10 2dkiA1 GLU 597 HG2 0.00 -0.03 -0.00 -0.04 2.34 2.26 2dkiA1 GLU 597 HG3 -0.01 0.05 -0.02 -0.04 2.34 2.32 2dkiA1 LEU 598 H -0.05 0.49 0.01 -0.55 8.37 8.28 2dkiA1 LEU 598 HA -0.11 0.05 0.32 -0.75 4.35 3.86 2dkiA1 LEU 598 HB2 -0.15 -0.05 -0.02 -0.04 1.64 1.38 2dkiA1 LEU 598 HB3 -0.20 0.07 -0.04 -0.04 1.64 1.43 2dkiA1 LEU 598 HG -0.05 -0.05 -0.28 -0.04 1.64 1.22 2dkiA1 LEU 598 HD13 -0.10 0.00 -0.12 -0.04 0.93 0.68 2dkiA1 LEU 598 HD23 -0.08 0.06 0.01 -0.04 0.89 0.83 2dkiA1 ARG 599 H -0.23 0.41 -0.40 -0.55 8.46 7.70 2dkiA1 ARG 599 HA -0.41 0.28 0.91 -0.75 4.34 4.37 2dkiA1 ARG 599 HB2 -0.51 0.06 -0.05 -0.04 1.90 1.36 2dkiA1 ARG 599 HB3 -1.04 -0.09 -0.02 -0.04 1.80 0.61 2dkiA1 ARG 599 HG2 -0.44 -0.12 -0.32 -0.04 1.67 0.75 2dkiA1 ARG 599 HG3 -0.63 -0.04 -0.14 -0.04 1.67 0.82 2dkiA1 ARG 599 HD2 -1.48 0.04 -0.10 -0.04 3.22 1.64 2dkiA1 ARG 599 HD3 -0.62 0.05 -0.01 -0.04 3.22 2.60 2dkiA1 GLY 600 H -0.15 0.36 -0.39 -0.55 8.43 7.70 2dkiA1 GLY 600 HA2 -0.07 0.09 0.30 -0.51 4.01 3.81 2dkiA1 GLY 600 HA3 -0.12 -0.06 0.29 -0.51 4.01 3.62 2dkiA1 ILE 601 H -0.12 0.35 -0.01 -0.55 8.25 7.92 2dkiA1 ILE 601 HA -0.10 0.29 0.60 -0.75 4.18 4.22 2dkiA1 ILE 601 HB 0.08 -0.12 0.01 -0.04 1.89 1.83 2dkiA1 ILE 601 HG12 -0.44 0.00 -0.13 -0.04 1.49 0.88 2dkiA1 ILE 601 HG13 -0.95 -0.08 -0.14 -0.04 1.21 0.00 2dkiA1 ILE 601 HG23 0.05 0.02 -0.19 -0.04 0.93 0.77 2dkiA1 ILE 601 HD13 -0.69 0.01 -0.13 -0.04 0.88 0.03 2dkiA1 ASP 602 H 0.03 0.70 0.28 -0.55 8.40 8.86 2dkiA1 ASP 602 HA 0.05 0.06 0.58 -0.75 4.63 4.56 2dkiA1 ASP 602 HB2 0.04 0.23 0.19 -0.04 2.71 3.13 2dkiA1 ASP 602 HB3 0.06 0.03 0.29 -0.04 2.70 3.04 2dkiA1 ARG 603 H 0.07 0.24 0.21 -0.55 8.46 8.43 2dkiA1 ARG 603 HA 0.15 0.16 0.36 -0.75 4.34 4.25 2dkiA1 ARG 603 HB2 0.04 -0.02 0.16 -0.04 1.90 2.03 2dkiA1 ARG 603 HB3 0.01 -0.04 0.02 -0.04 1.80 1.75 2dkiA1 ARG 603 HG2 0.04 0.00 0.01 -0.04 1.67 1.67 2dkiA1 ARG 603 HG3 0.10 0.16 0.05 -0.04 1.67 1.93 2dkiA1 ARG 603 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 2dkiA1 ARG 603 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.12 2dkiA1 GLN 604 H 0.05 0.11 -0.08 -0.55 8.47 8.01 2dkiA1 GLN 604 HA 0.03 0.02 0.54 -0.75 4.36 4.20 2dkiA1 GLN 604 HB2 0.02 0.02 0.10 -0.04 2.15 2.25 2dkiA1 GLN 604 HB3 0.03 0.00 0.09 -0.04 2.02 2.10 2dkiA1 GLN 604 HG2 0.03 0.01 -0.15 -0.04 2.40 2.25 2dkiA1 GLN 604 HG3 0.02 0.00 0.03 -0.04 2.39 2.40 2dkiA1 GLN 604 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 2dkiA1 GLN 604 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.66 2dkiA1 GLN 605 H 0.06 0.08 -0.20 -0.55 8.47 7.86 2dkiA1 GLN 605 HA 0.05 0.12 0.86 -0.75 4.36 4.63 2dkiA1 GLN 605 HB2 0.05 0.12 0.12 -0.04 2.15 2.41 2dkiA1 GLN 605 HB3 0.04 -0.04 0.08 -0.04 2.02 2.06 2dkiA1 GLN 605 HG2 0.04 -0.12 -0.06 -0.04 2.40 2.22 2dkiA1 GLN 605 HG3 0.04 0.04 0.01 -0.04 2.39 2.44 2dkiA1 GLN 605 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 2dkiA1 GLN 605 HE22 0.02 -0.02 -0.06 -0.04 7.69 7.59 2dkiA1 GLY 606 H 0.12 0.56 0.05 -0.55 8.43 8.60 2dkiA1 GLY 606 HA2 0.23 0.15 0.10 -0.51 4.01 3.98 2dkiA1 GLY 606 HA3 0.15 -0.06 0.50 -0.51 4.01 4.08 2dkiA1 ALA 607 H 0.20 0.69 0.31 -0.55 8.40 9.04 2dkiA1 ALA 607 HA 0.09 0.01 0.54 -0.75 4.34 4.22 2dkiA1 ALA 607 HB3 0.08 0.04 -0.21 -0.04 1.41 1.28 2dkiA1 LEU 608 H 0.08 0.71 0.19 -0.55 8.37 8.80 2dkiA1 LEU 608 HA 0.12 0.20 0.89 -0.75 4.35 4.81 2dkiA1 LEU 608 HB2 0.07 -0.06 -0.12 -0.04 1.64 1.48 2dkiA1 LEU 608 HB3 0.06 -0.03 -0.00 -0.04 1.64 1.63 2dkiA1 LEU 608 HG 0.09 -0.05 -0.36 -0.04 1.64 1.28 2dkiA1 LEU 608 HD13 0.05 0.03 -0.24 -0.04 0.93 0.74 2dkiA1 LEU 608 HD23 0.07 0.00 -0.15 -0.04 0.89 0.77 2dkiA1 VAL 609 H 0.19 0.77 0.21 -0.55 8.24 8.86 2dkiA1 VAL 609 HA 0.11 0.25 1.09 -0.75 4.13 4.83 2dkiA1 VAL 609 HB 0.21 -0.02 0.19 -0.04 2.12 2.46 2dkiA1 VAL 609 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 2dkiA1 VAL 609 HG23 0.14 -0.00 -0.16 -0.04 0.95 0.89 2dkiA1 VAL 610 H 0.10 0.44 0.19 -0.55 8.24 8.42 2dkiA1 VAL 610 HA 0.17 0.23 0.80 -0.75 4.13 4.57 2dkiA1 VAL 610 HB 0.12 -0.19 0.19 -0.04 2.12 2.20 2dkiA1 VAL 610 HG13 0.55 0.03 -0.12 -0.04 0.97 1.39 2dkiA1 VAL 610 HG23 0.13 0.00 -0.12 -0.04 0.95 0.93 2dkiA1 VAL 611 H 0.11 0.85 0.39 -0.55 8.24 9.04 2dkiA1 VAL 611 HA 0.04 0.11 1.07 -0.75 4.13 4.59 2dkiA1 VAL 611 HB -0.14 -0.01 0.03 -0.04 2.12 1.95 2dkiA1 VAL 611 HG13 -0.14 0.07 -0.39 -0.04 0.97 0.47 2dkiA1 VAL 611 HG23 -0.27 0.01 -0.32 -0.04 0.95 0.33 2dkiA1 ARG 612 H -0.19 0.77 0.23 -0.55 8.46 8.71 2dkiA1 ARG 612 HA -1.88 0.13 0.44 -0.75 4.34 2.27 2dkiA1 ARG 612 HB2 -0.38 -0.20 0.04 -0.04 1.90 1.31 2dkiA1 ARG 612 HB3 -1.20 0.02 0.08 -0.04 1.80 0.66 2dkiA1 ARG 612 HG2 -0.46 0.02 -0.04 -0.04 1.67 1.15 2dkiA1 ARG 612 HG3 -0.15 -0.02 -0.01 -0.04 1.67 1.45 2dkiA1 ARG 612 HD2 0.13 0.01 -0.21 -0.04 3.22 3.11 2dkiA1 ARG 612 HD3 0.14 0.05 -0.29 -0.04 3.22 3.08 2dkiA1 PRO 613 HA -0.63 0.38 0.42 -0.51 4.44 4.10 2dkiA1 PRO 613 HB2 -1.45 -0.07 -0.08 -0.04 2.28 0.64 2dkiA1 PRO 613 HB3 -0.53 -0.10 -0.17 -0.04 2.02 1.18 2dkiA1 PRO 613 HG2 -1.25 0.08 -0.13 -0.04 2.03 0.70 2dkiA1 PRO 613 HG3 -1.09 0.11 -0.61 -0.04 2.03 0.39 2dkiA1 PRO 613 HD2 -3.85 0.04 0.09 -0.04 3.68 -0.08 2dkiA1 PRO 613 HD3 -3.48 0.10 0.11 -0.04 3.65 0.35 2dkiA1 ASP 614 H -0.86 0.02 -0.45 -0.55 8.40 6.56 2dkiA1 ASP 614 HA -1.13 0.24 0.69 -0.75 4.63 3.68 2dkiA1 ASP 614 HB2 -0.06 -0.05 -0.00 -0.04 2.71 2.56 2dkiA1 ASP 614 HB3 -0.26 0.27 -0.03 -0.04 2.70 2.64 2dkiA1 GLN 615 H -0.32 0.49 -0.58 -0.55 8.47 7.51 2dkiA1 GLN 615 HA -0.13 0.11 0.18 -0.75 4.36 3.77 2dkiA1 GLN 615 HB2 -0.08 0.17 0.08 -0.04 2.15 2.27 2dkiA1 GLN 615 HB3 -0.03 -0.09 0.17 -0.04 2.02 2.03 2dkiA1 GLN 615 HG2 0.01 0.08 -0.10 -0.04 2.40 2.35 2dkiA1 GLN 615 HG3 0.11 -0.02 -0.53 -0.04 2.39 1.90 2dkiA1 GLN 615 HE21 0.03 -0.02 -0.08 -0.04 6.97 6.85 2dkiA1 GLN 615 HE22 0.06 0.23 0.03 -0.04 7.69 7.97 2dkiA1 TYR 616 H 0.01 -0.01 -0.40 -0.55 8.29 7.34 2dkiA1 TYR 616 HA 0.08 0.18 0.76 -0.75 4.56 4.82 2dkiA1 TYR 616 HB2 0.09 -0.11 -0.12 -0.04 3.06 2.88 2dkiA1 TYR 616 HB3 0.19 0.11 -0.28 -0.04 2.98 2.96 2dkiA1 TYR 616 HD2 0.06 0.01 -0.41 -0.04 7.15 6.76 2dkiA1 TYR 616 HE2 0.04 0.01 -0.06 -0.04 6.85 6.80 2dkiA1 VAL 617 H 0.19 0.72 0.13 -0.55 8.24 8.72 2dkiA1 VAL 617 HA 0.12 0.09 0.56 -0.75 4.13 4.14 2dkiA1 VAL 617 HB 0.15 0.04 0.10 -0.04 2.12 2.37 2dkiA1 VAL 617 HG13 0.13 0.02 -0.28 -0.04 0.97 0.80 2dkiA1 VAL 617 HG23 0.26 0.01 -0.17 -0.04 0.95 1.01 2dkiA1 ALA 618 H 0.15 0.69 0.45 -0.55 8.40 9.14 2dkiA1 ALA 618 HA 0.15 0.11 0.83 -0.75 4.34 4.69 2dkiA1 ALA 618 HB3 0.31 0.06 0.06 -0.04 1.41 1.79 2dkiA1 GLN 619 H 0.07 0.41 0.34 -0.55 8.47 8.74 2dkiA1 GLN 619 HA -0.01 0.09 0.84 -0.75 4.36 4.53 2dkiA1 GLN 619 HB2 -0.07 -0.04 -0.04 -0.04 2.15 1.95 2dkiA1 GLN 619 HB3 -0.10 -0.07 -0.01 -0.04 2.02 1.80 2dkiA1 GLN 619 HG2 -0.47 -0.03 -0.51 -0.04 2.40 1.34 2dkiA1 GLN 619 HG3 -0.70 0.03 -0.11 -0.04 2.39 1.56 2dkiA1 GLN 619 HE21 -0.23 -0.03 -0.19 -0.04 6.97 6.48 2dkiA1 GLN 619 HE22 -0.93 0.18 -0.17 -0.04 7.69 6.72 2dkiA1 VAL 620 H 0.04 0.14 0.03 -0.55 8.24 7.90 2dkiA1 VAL 620 HA 0.09 0.30 0.84 -0.75 4.13 4.61 2dkiA1 VAL 620 HB 0.09 -0.18 0.05 -0.04 2.12 2.04 2dkiA1 VAL 620 HG13 0.09 -0.00 -0.14 -0.04 0.97 0.87 2dkiA1 VAL 620 HG23 0.11 0.03 -0.12 -0.04 0.95 0.93 2dkiA1 LEU 621 H 0.05 0.71 0.20 -0.55 8.37 8.79 2dkiA1 LEU 621 HA -0.02 0.18 1.06 -0.75 4.35 4.81 2dkiA1 LEU 621 HB2 0.02 0.02 -0.05 -0.04 1.64 1.58 2dkiA1 LEU 621 HB3 -0.03 0.03 0.08 -0.04 1.64 1.68 2dkiA1 LEU 621 HG -0.01 -0.08 -0.20 -0.04 1.64 1.30 2dkiA1 LEU 621 HD13 -0.01 0.02 -0.14 -0.04 0.93 0.76 2dkiA1 LEU 621 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.75 2dkiA1 PRO 622 HA -0.05 0.16 0.51 -0.51 4.44 4.55 2dkiA1 PRO 622 HB2 -0.15 -0.17 0.09 -0.04 2.28 2.01 2dkiA1 PRO 622 HB3 -0.13 0.08 0.12 -0.04 2.02 2.05 2dkiA1 PRO 622 HG2 -0.61 0.05 0.10 -0.04 2.03 1.53 2dkiA1 PRO 622 HG3 -0.55 0.11 0.09 -0.04 2.03 1.64 2dkiA1 PRO 622 HD2 -0.25 0.07 0.25 -0.04 3.68 3.70 2dkiA1 PRO 622 HD3 -0.46 0.19 0.27 -0.04 3.65 3.60 2dkiA1 LEU 623 H 0.02 0.26 0.09 -0.55 8.37 8.19 2dkiA1 LEU 623 HA 0.07 0.13 0.24 -0.75 4.35 4.03 2dkiA1 LEU 623 HB2 0.05 -0.04 0.02 -0.04 1.64 1.62 2dkiA1 LEU 623 HB3 0.08 0.03 -0.18 -0.04 1.64 1.53 2dkiA1 LEU 623 HG 0.07 0.03 -0.11 -0.04 1.64 1.59 2dkiA1 LEU 623 HD13 0.09 0.05 0.05 -0.04 0.93 1.08 2dkiA1 LEU 623 HD23 0.08 0.04 -0.22 -0.04 0.89 0.75 2dkiA1 GLY 624 H -0.03 0.04 -0.31 -0.55 8.43 7.58 2dkiA1 GLY 624 HA2 -0.24 0.16 0.50 -0.51 4.01 3.92 2dkiA1 GLY 624 HA3 -0.16 0.01 0.27 -0.51 4.01 3.62 2dkiA1 ASP 625 H -0.07 0.38 -0.40 -0.55 8.40 7.77 2dkiA1 ASP 625 HA -0.13 0.08 0.58 -0.75 4.63 4.40 2dkiA1 ASP 625 HB2 -0.12 -0.02 0.12 -0.04 2.71 2.65 2dkiA1 ASP 625 HB3 -0.07 0.11 0.21 -0.04 2.70 2.91 2dkiA1 HIS 626 H -0.32 0.62 -0.04 -0.55 8.41 8.13 2dkiA1 HIS 626 HA -0.25 0.11 0.33 -0.75 4.63 4.08 2dkiA1 HIS 626 HB2 -0.59 -0.02 0.09 -0.04 3.26 2.70 2dkiA1 HIS 626 HB3 -1.76 0.03 0.01 -0.04 3.20 1.43 2dkiA1 HIS 626 HD2 -0.17 0.02 -0.25 -0.04 6.97 6.52 2dkiA1 HIS 626 HE1 -0.05 0.02 -0.15 -0.04 7.75 7.52 2dkiA1 ALA 627 H -0.09 0.12 -0.10 -0.55 8.40 7.78 2dkiA1 ALA 627 HA 0.01 0.13 0.40 -0.75 4.34 4.13 2dkiA1 ALA 627 HB3 -0.02 0.02 0.04 -0.04 1.41 1.42 2dkiA1 ALA 628 H -0.00 0.08 -0.31 -0.55 8.40 7.62 2dkiA1 ALA 628 HA 0.05 0.07 0.37 -0.75 4.34 4.07 2dkiA1 ALA 628 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 2dkiA1 LEU 629 H 0.06 0.30 -0.28 -0.55 8.37 7.90 2dkiA1 LEU 629 HA 0.12 0.03 0.36 -0.75 4.35 4.11 2dkiA1 LEU 629 HB2 0.10 0.00 0.04 -0.04 1.64 1.74 2dkiA1 LEU 629 HB3 0.13 0.13 0.15 -0.04 1.64 2.02 2dkiA1 LEU 629 HG 0.21 0.02 -0.20 -0.04 1.64 1.63 2dkiA1 LEU 629 HD13 0.27 -0.01 -0.05 -0.04 0.93 1.10 2dkiA1 LEU 629 HD23 0.10 -0.00 -0.06 -0.04 0.89 0.88 2dkiA1 SER 630 H 0.14 0.52 -0.04 -0.55 8.46 8.53 2dkiA1 SER 630 HA 0.20 0.03 0.42 -0.75 4.49 4.38 2dkiA1 SER 630 HB2 0.12 -0.02 0.18 -0.04 3.95 4.19 2dkiA1 SER 630 HB3 0.12 0.07 0.01 -0.04 3.93 4.09 2dkiA1 ALA 631 H 0.09 0.64 -0.04 -0.55 8.40 8.54 2dkiA1 ALA 631 HA 0.07 0.00 0.32 -0.75 4.34 3.98 2dkiA1 ALA 631 HB3 0.07 -0.01 0.07 -0.04 1.41 1.50 2dkiA1 TYR 632 H 0.14 0.46 -0.35 -0.55 8.29 7.99 2dkiA1 TYR 632 HA -0.05 0.00 0.38 -0.75 4.56 4.14 2dkiA1 TYR 632 HB2 -0.11 -0.03 0.11 -0.04 3.06 2.99 2dkiA1 TYR 632 HB3 -0.32 0.15 0.18 -0.04 2.98 2.96 2dkiA1 TYR 632 HD2 -0.74 -0.02 -0.03 -0.04 7.15 6.32 2dkiA1 TYR 632 HE2 -0.19 0.06 -0.05 -0.04 6.85 6.62 2dkiA1 PHE 633 H -0.07 0.42 -0.02 -0.55 8.34 8.12 2dkiA1 PHE 633 HA -1.23 0.04 0.50 -0.75 4.62 3.18 2dkiA1 PHE 633 HB2 -0.04 0.06 0.13 -0.04 3.15 3.27 2dkiA1 PHE 633 HB3 -0.47 0.02 0.03 -0.04 3.06 2.60 2dkiA1 PHE 633 HD2 -0.58 0.07 -0.00 -0.04 7.28 6.72 2dkiA1 PHE 633 HE2 -1.06 -0.04 -0.08 -0.04 7.38 6.17 2dkiA1 PHE 633 HZ 0.16 -0.03 -0.11 -0.04 7.32 7.30 2dkiA1 GLU 634 H 0.04 0.56 -0.16 -0.55 8.60 8.50 2dkiA1 GLU 634 HA 0.20 0.08 0.41 -0.75 4.29 4.23 2dkiA1 GLU 634 HB2 0.06 0.06 0.08 -0.04 2.09 2.25 2dkiA1 GLU 634 HB3 0.08 -0.06 0.00 -0.04 1.99 1.97 2dkiA1 GLU 634 HG2 0.18 0.14 -0.08 -0.04 2.34 2.53 2dkiA1 GLU 634 HG3 0.09 -0.12 -0.12 -0.04 2.34 2.14 2dkiA1 SER 635 H -0.12 0.43 -0.37 -0.55 8.46 7.85 2dkiA1 SER 635 HA 0.02 -0.01 0.37 -0.75 4.49 4.11 2dkiA1 SER 635 HB2 0.08 -0.14 0.13 -0.04 3.95 3.98 2dkiA1 SER 635 HB3 0.04 0.06 0.15 -0.04 3.93 4.14 2dkiA1 PHE 636 H -0.48 0.23 -0.36 -0.55 8.34 7.19 2dkiA1 PHE 636 HA -0.07 0.08 0.63 -0.75 4.62 4.51 2dkiA1 PHE 636 HB2 -0.05 -0.14 0.11 -0.04 3.15 3.03 2dkiA1 PHE 636 HB3 -0.07 0.04 -0.20 -0.04 3.06 2.78 2dkiA1 PHE 636 HD2 -0.16 -0.01 -0.18 -0.04 7.28 6.89 2dkiA1 PHE 636 HE2 -0.75 0.01 -0.10 -0.04 7.38 6.49 2dkiA1 PHE 636 HZ -0.96 -0.05 -0.08 -0.04 7.32 6.18 2dkiA1 MET 637 H -0.74 0.52 0.23 -0.55 8.47 7.94 2dkiA1 MET 637 HA -0.33 0.18 0.98 -0.75 4.52 4.60 2dkiA1 MET 637 HB2 -1.90 0.02 0.06 -0.04 2.15 0.29 2dkiA1 MET 637 HB3 -1.32 0.12 0.08 -0.04 2.03 0.87 2dkiA1 MET 637 HG2 -0.49 0.02 -0.00 -0.04 2.63 2.11 2dkiA1 MET 637 HG3 -1.29 -0.09 0.07 -0.04 2.56 1.20 2dkiA1 MET 637 HE3 -0.74 -0.01 -0.05 -0.04 2.10 1.26 2dkiA1 ARG 638 H -0.17 0.71 0.10 -0.55 8.46 8.55 2dkiA1 ARG 638 HA 0.07 0.05 0.87 -0.75 4.34 4.58 2dkiA1 ARG 638 HB2 0.02 0.27 -0.02 -0.04 1.90 2.12 2dkiA1 ARG 638 HB3 0.04 -0.00 -0.06 -0.04 1.80 1.74 2dkiA1 ARG 638 HG2 0.00 -0.04 -0.34 -0.04 1.67 1.26 2dkiA1 ARG 638 HG3 -0.02 -0.12 -0.61 -0.04 1.67 0.88 2dkiA1 ARG 638 HD2 0.01 -0.12 -0.31 -0.04 3.22 2.77 2dkiA1 ARG 638 HD3 0.01 0.11 -0.32 -0.04 3.22 2.98 2dkiA1 ALA 639 H 0.20 0.02 0.02 -0.55 8.40 8.10 2dkiA1 ALA 639 HA 0.20 0.36 0.37 -0.75 4.34 4.52 2dkiA1 ALA 639 HB3 -0.03 -0.02 0.05 -0.04 1.41 1.37