============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 88 rings ring int. center anis. iso. TYR 20 0.840 -19.218 -5.911 -1.219 -99.200 -91.000 TYR 30 0.840 -12.746 -23.825 -3.607 -99.200 -91.000 TYR 43 0.840 -8.560 -1.089 9.333 -99.200 -91.000 PHE 55 1.000 -12.801 -12.796 5.892 -99.200 -91.000 HIS 68 0.900 -19.483 -14.769 15.619 -99.200 -91.000 PHE 69 1.000 -11.652 -15.832 11.706 -99.200 -91.000 HIS 70 0.900 -15.622 -10.661 15.216 -99.200 -91.000 TYR 72 0.840 -12.353 -7.674 17.949 -99.200 -91.000 PHE 90 1.000 -14.759 -23.807 17.679 -99.200 -91.000 TYR 92 0.840 -9.918 -22.496 20.503 -99.200 -91.000 TYR 104 0.840 0.850 10.798 10.847 -99.200 -91.000 PHE 110 1.000 -7.038 3.016 2.798 -99.200 -91.000 PHE 127 1.000 2.083 -11.589 11.974 -99.200 -91.000 PHE 141 1.000 -5.257 -24.455 13.848 -99.200 -91.000 PHE 143 1.000 -9.249 -20.267 10.240 -99.200 -91.000 TYR 166 0.840 -19.479 -8.323 17.238 -99.200 -91.000 PHE 168 1.000 -14.697 -0.877 8.044 -99.200 -91.000 TYR 178 0.840 -2.332 -15.037 0.538 -99.200 -91.000 TYR 196 0.840 -0.145 5.908 8.873 -99.200 -91.000 PHE 201 1.000 15.151 6.051 23.529 -99.200 -91.000 TYR 202 0.840 14.426 -0.801 17.203 -99.200 -91.000 TYR 211 0.840 7.345 -4.838 27.662 -99.200 -91.000 PHE 212 1.000 12.474 1.175 24.887 -99.200 -91.000 TYR 233 0.840 16.067 -3.207 30.675 -99.200 -91.000 HIS 237 0.900 3.840 -4.249 36.475 -99.200 -91.000 PHE 247 1.000 21.540 11.249 25.394 -99.200 -91.000 TRP 257 1.040 15.445 10.129 16.359 -99.200 -91.000 TRP6 257 1.020 15.632 11.849 17.974 -99.200 -91.000 PHE 266 1.000 21.299 1.558 40.399 -99.200 -91.000 TYR 269 0.840 16.967 -8.554 40.202 -99.200 -91.000 TRP 276 1.040 5.804 -8.665 33.320 -99.200 -91.000 TRP6 276 1.020 7.988 -9.246 34.041 -99.200 -91.000 TYR 293 0.840 20.004 5.218 38.143 -99.200 -91.000 PHE 308 1.000 23.780 20.580 33.927 -99.200 -91.000 PHE 310 1.000 19.053 17.479 36.599 -99.200 -91.000 PHE 329 1.000 22.323 12.463 51.329 -99.200 -91.000 TYR 337 0.840 30.173 13.902 55.564 -99.200 -91.000 TRP 342 1.040 28.647 -5.131 58.823 -99.200 -91.000 TRP6 342 1.020 30.090 -5.431 56.973 -99.200 -91.000 HIS 343 0.900 26.980 -7.949 55.403 -99.200 -91.000 TYR 350 0.840 20.059 2.410 57.395 -99.200 -91.000 TYR 352 0.840 29.669 1.094 59.755 -99.200 -91.000 TYR 361 0.840 35.930 9.138 58.135 -99.200 -91.000 PHE 371 1.000 34.416 -2.862 54.021 -99.200 -91.000 TYR 377 0.840 27.577 7.321 45.406 -99.200 -91.000 TYR 380 0.840 36.556 0.275 44.075 -99.200 -91.000 HIS 382 0.900 44.215 -3.225 52.129 -99.200 -91.000 TYR 391 0.840 19.443 -12.109 42.966 -99.200 -91.000 TYR 393 0.840 14.483 -9.865 34.691 -99.200 -91.000 PHE 395 1.000 6.114 -13.614 34.936 -99.200 -91.000 PHE 414 1.000 22.084 4.031 45.899 -99.200 -91.000 TYR 415 0.840 23.833 -3.278 42.412 -99.200 -91.000 PHE 420 1.000 29.995 -0.898 54.961 -99.200 -91.000 PHE 423 1.000 16.201 5.563 55.630 -99.200 -91.000 TYR 427 0.840 19.071 7.862 48.530 -99.200 -91.000 TYR 432 0.840 29.784 17.463 34.328 -99.200 -91.000 TRP 440 1.040 26.054 10.738 29.447 -99.200 -91.000 TRP6 440 1.020 24.442 12.460 29.697 -99.200 -91.000 PHE 449 1.000 17.756 19.027 47.140 -99.200 -91.000 PHE 456 1.000 6.225 10.540 46.782 -99.200 -91.000 TYR 481 0.840 5.686 13.876 41.812 -99.200 -91.000 PHE 490 1.000 9.032 24.752 41.025 -99.200 -91.000 TYR 492 0.840 17.512 28.343 43.823 -99.200 -91.000 HIS 496 0.900 27.078 29.147 35.057 -99.200 -91.000 TRP 500 1.040 21.918 21.029 41.133 -99.200 -91.000 TRP6 500 1.020 20.538 21.854 39.400 -99.200 -91.000 TYR 502 0.840 12.669 20.826 48.442 -99.200 -91.000 TYR 529 0.840 0.727 26.696 32.479 -99.200 -91.000 TRP 549 1.040 7.529 28.568 42.740 -99.200 -91.000 TRP6 549 1.020 7.481 28.740 40.382 -99.200 -91.000 TYR 563 0.840 -7.012 8.513 35.943 -99.200 -91.000 TYR 572 0.840 7.491 28.052 17.735 -99.200 -91.000 TRP 599 1.040 -4.859 21.987 24.549 -99.200 -91.000 TRP6 599 1.020 -7.054 22.877 24.501 -99.200 -91.000 TYR 614 0.840 4.270 38.864 31.205 -99.200 -91.000 TRP 618 1.040 -4.035 27.957 27.807 -99.200 -91.000 TRP6 618 1.020 -1.953 26.978 27.246 -99.200 -91.000 TYR 620 0.840 -4.586 29.302 16.823 -99.200 -91.000 TYR 622 0.840 -2.940 18.816 14.858 -99.200 -91.000 TYR 631 0.840 -1.130 12.565 23.262 -99.200 -91.000 TYR 633 0.840 3.372 10.168 32.595 -99.200 -91.000 TYR 648 0.840 2.105 10.334 20.584 -99.200 -91.000 TYR 651 0.840 0.796 2.546 27.044 -99.200 -91.000 TRP 654 1.040 -4.957 5.323 36.020 -99.200 -91.000 TRP6 654 1.020 -3.454 6.111 37.671 -99.200 -91.000 HIS 660 0.900 2.851 -5.639 31.929 -99.200 -91.000 PHE 667 1.000 10.537 13.024 16.702 -99.200 -91.000 TYR 670 0.840 1.701 16.579 14.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sliA1 ILE 81 HA -0.28 -0.05 0.20 -0.75 4.18 3.30 1sliA1 ILE 81 HB 0.02 -0.06 0.08 -0.04 1.89 1.89 1sliA1 ILE 81 HG12 0.24 -0.02 0.04 -0.04 1.49 1.70 1sliA1 ILE 81 HG13 0.13 -0.01 0.03 -0.04 1.21 1.32 1sliA1 ILE 81 HG23 0.00 0.02 -0.10 -0.04 0.93 0.81 1sliA1 ILE 81 HD13 0.11 -0.00 -0.06 -0.04 0.88 0.89 1sliA1 PRO 82 HA -0.11 0.06 0.47 -0.51 4.44 4.35 1sliA1 PRO 82 HB2 -0.13 0.05 -0.08 -0.04 2.28 2.07 1sliA1 PRO 82 HB3 -0.18 0.02 0.07 -0.04 2.02 1.89 1sliA1 PRO 82 HG2 -0.33 -0.01 -0.10 -0.04 2.03 1.56 1sliA1 PRO 82 HG3 -0.47 0.04 0.00 -0.04 2.03 1.56 1sliA1 PRO 82 HD2 -1.16 0.06 0.15 -0.04 3.68 2.69 1sliA1 PRO 82 HD3 -0.79 0.14 0.09 -0.04 3.65 3.05 1sliA1 GLU 83 H -0.05 0.13 0.13 -0.55 8.60 8.26 1sliA1 GLU 83 HA -0.01 0.09 0.69 -0.75 4.29 4.30 1sliA1 GLU 83 HB2 -0.02 -0.00 0.16 -0.04 2.09 2.19 1sliA1 GLU 83 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.88 1sliA1 GLU 83 HG2 -0.02 0.06 -0.01 -0.04 2.34 2.33 1sliA1 GLU 83 HG3 -0.02 -0.00 0.01 -0.04 2.34 2.29 1sliA1 GLY 84 H 0.04 0.05 0.20 -0.55 8.43 8.17 1sliA1 GLY 84 HA2 0.13 -0.02 0.30 -0.51 4.01 3.91 1sliA1 GLY 84 HA3 0.03 0.27 0.96 -0.51 4.01 4.76 1sliA1 ILE 85 H -0.02 0.16 0.13 -0.55 8.25 7.97 1sliA1 ILE 85 HA -0.30 0.15 0.72 -0.75 4.18 3.99 1sliA1 ILE 85 HB -0.11 0.02 0.13 -0.04 1.89 1.89 1sliA1 ILE 85 HG12 -0.92 0.01 -0.04 -0.04 1.49 0.50 1sliA1 ILE 85 HG13 -0.11 -0.09 0.05 -0.04 1.21 1.02 1sliA1 ILE 85 HG23 -0.21 0.00 -0.17 -0.04 0.93 0.51 1sliA1 ILE 85 HD13 -0.08 0.01 -0.01 -0.04 0.88 0.76 1sliA1 LEU 86 H -0.08 0.66 0.47 -0.55 8.37 8.88 1sliA1 LEU 86 HA 0.02 0.14 0.64 -0.75 4.35 4.38 1sliA1 LEU 86 HB2 0.06 0.00 0.01 -0.04 1.64 1.68 1sliA1 LEU 86 HB3 0.14 -0.03 0.04 -0.04 1.64 1.75 1sliA1 LEU 86 HG 0.03 -0.01 -0.03 -0.04 1.64 1.58 1sliA1 LEU 86 HD13 0.12 -0.01 -0.18 -0.04 0.93 0.82 1sliA1 LEU 86 HD23 -0.07 0.04 -0.15 -0.04 0.89 0.67 1sliA1 MET 87 H -0.07 0.30 0.19 -0.55 8.47 8.34 1sliA1 MET 87 HA 0.02 0.08 0.59 -0.75 4.52 4.45 1sliA1 MET 87 HB2 0.08 0.09 -0.37 -0.04 2.15 1.92 1sliA1 MET 87 HB3 0.04 -0.04 -0.08 -0.04 2.03 1.91 1sliA1 MET 87 HG2 0.05 0.03 -0.22 -0.04 2.63 2.45 1sliA1 MET 87 HG3 0.07 -0.04 0.02 -0.04 2.56 2.58 1sliA1 MET 87 HE3 0.12 0.03 -0.11 -0.04 2.10 2.10 1sliA1 GLU 88 H 0.00 0.28 0.18 -0.55 8.60 8.52 1sliA1 GLU 88 HA -0.05 0.37 0.80 -0.75 4.29 4.66 1sliA1 GLU 88 HB2 -0.09 0.00 0.11 -0.04 2.09 2.08 1sliA1 GLU 88 HB3 -0.04 -0.06 0.02 -0.04 1.99 1.88 1sliA1 GLU 88 HG2 -0.02 -0.05 -0.21 -0.04 2.34 2.02 1sliA1 GLU 88 HG3 -0.03 0.11 0.07 -0.04 2.34 2.45 1sliA1 LYS 89 H -0.01 0.50 0.37 -0.55 8.42 8.72 1sliA1 LYS 89 HA 0.01 0.14 0.78 -0.75 4.32 4.50 1sliA1 LYS 89 HB2 0.04 -0.05 -0.17 -0.04 1.87 1.64 1sliA1 LYS 89 HB3 0.00 -0.03 -0.05 -0.04 1.79 1.67 1sliA1 LYS 89 HG2 -0.03 -0.02 -0.07 -0.04 1.46 1.30 1sliA1 LYS 89 HG3 -0.04 0.08 0.00 -0.04 1.46 1.47 1sliA1 LYS 89 HD2 0.05 0.06 0.18 -0.04 1.69 1.93 1sliA1 LYS 89 HD3 0.10 -0.06 0.01 -0.04 1.68 1.69 1sliA1 LYS 89 HE2 0.14 -0.02 0.03 -0.04 2.99 3.09 1sliA1 LYS 89 HE3 0.21 -0.01 -0.01 -0.04 2.99 3.15 1sliA1 ASN 90 H -0.01 0.25 0.17 -0.55 8.53 8.40 1sliA1 ASN 90 HA -0.00 0.23 1.04 -0.75 4.76 5.27 1sliA1 ASN 90 HB2 -0.00 -0.02 0.03 -0.04 2.88 2.85 1sliA1 ASN 90 HB3 -0.01 0.07 0.11 -0.04 2.79 2.93 1sliA1 ASN 90 HD21 -0.01 0.01 -0.15 -0.04 7.03 6.83 1sliA1 ASN 90 HD22 -0.00 -0.00 -0.09 -0.04 7.74 7.60 1sliA1 ASN 91 H 0.01 0.63 0.29 -0.55 8.53 8.92 1sliA1 ASN 91 HA 0.06 0.03 0.37 -0.75 4.76 4.47 1sliA1 ASN 91 HB2 0.01 0.06 0.09 -0.04 2.88 3.00 1sliA1 ASN 91 HB3 0.04 -0.03 0.13 -0.04 2.79 2.89 1sliA1 ASN 91 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 1sliA1 ASN 91 HD22 0.00 0.01 -0.16 -0.04 7.74 7.56 1sliA1 VAL 92 H 0.02 0.57 0.01 -0.55 8.24 8.29 1sliA1 VAL 92 HA -0.10 0.19 0.87 -0.75 4.13 4.35 1sliA1 VAL 92 HB -0.12 -0.09 0.07 -0.04 2.12 1.94 1sliA1 VAL 92 HG13 -0.63 0.00 -0.21 -0.04 0.97 0.09 1sliA1 VAL 92 HG23 -0.22 0.00 -0.25 -0.04 0.95 0.43 1sliA1 ASP 93 H 0.01 0.22 0.15 -0.55 8.40 8.23 1sliA1 ASP 93 HA 0.09 0.14 0.82 -0.75 4.63 4.93 1sliA1 ASP 93 HB2 0.05 -0.01 0.14 -0.04 2.71 2.85 1sliA1 ASP 93 HB3 0.05 0.01 -0.04 -0.04 2.70 2.68 1sliA1 ILE 94 H 0.13 0.70 0.29 -0.55 8.25 8.82 1sliA1 ILE 94 HA 0.14 0.20 0.94 -0.75 4.18 4.70 1sliA1 ILE 94 HB 0.35 -0.10 -0.09 -0.04 1.89 2.01 1sliA1 ILE 94 HG12 0.18 0.11 -0.38 -0.04 1.49 1.35 1sliA1 ILE 94 HG13 0.15 -0.00 -0.53 -0.04 1.21 0.79 1sliA1 ILE 94 HG23 0.21 0.07 -0.24 -0.04 0.93 0.93 1sliA1 ILE 94 HD13 0.18 0.00 -0.36 -0.04 0.88 0.66 1sliA1 ALA 95 H 0.08 0.21 0.12 -0.55 8.40 8.26 1sliA1 ALA 95 HA 0.01 0.02 0.61 -0.75 4.34 4.22 1sliA1 ALA 95 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 1sliA1 GLU 96 H -0.03 0.08 0.21 -0.55 8.60 8.31 1sliA1 GLU 96 HA -0.02 0.31 0.41 -0.75 4.29 4.23 1sliA1 GLU 96 HB2 -0.05 -0.04 0.17 -0.04 2.09 2.13 1sliA1 GLU 96 HB3 -0.02 0.01 0.11 -0.04 1.99 2.05 1sliA1 GLU 96 HG2 -0.02 0.05 -0.15 -0.04 2.34 2.19 1sliA1 GLU 96 HG3 -0.06 -0.01 -0.13 -0.04 2.34 2.10 1sliA1 GLY 97 H 0.04 0.27 0.13 -0.55 8.43 8.31 1sliA1 GLY 97 HA2 0.02 -0.01 0.32 -0.51 4.01 3.83 1sliA1 GLY 97 HA3 0.01 0.10 0.47 -0.51 4.01 4.07 1sliA1 GLN 98 H 0.04 0.61 -0.20 -0.55 8.47 8.38 1sliA1 GLN 98 HA 0.02 0.10 0.68 -0.75 4.36 4.40 1sliA1 GLN 98 HB2 0.06 0.07 0.16 -0.04 2.15 2.40 1sliA1 GLN 98 HB3 0.05 -0.00 0.04 -0.04 2.02 2.07 1sliA1 GLN 98 HG2 0.02 0.08 -0.18 -0.04 2.40 2.28 1sliA1 GLN 98 HG3 0.03 -0.10 0.00 -0.04 2.39 2.29 1sliA1 GLN 98 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 1sliA1 GLN 98 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 1sliA1 GLY 99 H 0.10 0.07 0.01 -0.55 8.43 8.06 1sliA1 GLY 99 HA2 0.13 0.12 0.25 -0.51 4.01 4.01 1sliA1 GLY 99 HA3 0.07 0.01 0.29 -0.51 4.01 3.87 1sliA1 TYR 100 H 0.15 0.32 0.17 -0.55 8.29 8.38 1sliA1 TYR 100 HA 0.04 0.11 0.58 -0.75 4.56 4.54 1sliA1 TYR 100 HB2 0.07 0.10 -0.23 -0.04 3.06 2.96 1sliA1 TYR 100 HB3 0.07 -0.10 0.01 -0.04 2.98 2.91 1sliA1 TYR 100 HD2 0.06 -0.02 -0.19 -0.04 7.15 6.96 1sliA1 TYR 100 HE2 0.05 -0.02 -0.03 -0.04 6.85 6.81 1sliA1 SER 101 H -0.37 0.19 0.13 -0.55 8.46 7.87 1sliA1 SER 101 HA -0.02 0.15 0.84 -0.75 4.49 4.71 1sliA1 SER 101 HB2 -0.10 0.08 0.10 -0.04 3.95 3.99 1sliA1 SER 101 HB3 -0.19 0.03 0.18 -0.04 3.93 3.91 1sliA1 LEU 102 H 0.04 0.76 0.42 -0.55 8.37 9.04 1sliA1 LEU 102 HA 0.11 0.17 0.84 -0.75 4.35 4.72 1sliA1 LEU 102 HB2 0.13 0.08 -0.01 -0.04 1.64 1.81 1sliA1 LEU 102 HB3 0.15 -0.07 0.15 -0.04 1.64 1.83 1sliA1 LEU 102 HG 0.28 0.05 -0.24 -0.04 1.64 1.69 1sliA1 LEU 102 HD13 0.27 -0.01 -0.16 -0.04 0.93 0.99 1sliA1 LEU 102 HD23 0.27 0.02 -0.10 -0.04 0.89 1.04 1sliA1 ASP 103 H -0.01 0.10 -0.09 -0.55 8.40 7.85 1sliA1 ASP 103 HA 0.01 0.11 0.54 -0.75 4.63 4.54 1sliA1 ASP 103 HB2 -0.02 0.00 0.08 -0.04 2.71 2.73 1sliA1 ASP 103 HB3 -0.02 0.09 0.06 -0.04 2.70 2.79 1sliA1 GLN 104 H -0.00 0.09 -0.22 -0.55 8.47 7.79 1sliA1 GLN 104 HA -0.00 0.24 0.78 -0.75 4.36 4.63 1sliA1 GLN 104 HB2 0.00 0.03 0.13 -0.04 2.15 2.26 1sliA1 GLN 104 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.98 1sliA1 GLN 104 HG2 -0.00 0.02 -0.01 -0.04 2.40 2.37 1sliA1 GLN 104 HG3 -0.01 -0.02 -0.02 -0.04 2.39 2.29 1sliA1 GLN 104 HE21 0.06 -0.03 -0.12 -0.04 6.97 6.84 1sliA1 GLN 104 HE22 0.05 0.03 -0.09 -0.04 7.69 7.64 1sliA1 GLU 105 H 0.04 0.23 -0.44 -0.55 8.60 7.88 1sliA1 GLU 105 HA 0.05 0.07 0.54 -0.75 4.29 4.19 1sliA1 GLU 105 HB2 0.07 0.12 0.12 -0.04 2.09 2.36 1sliA1 GLU 105 HB3 0.07 -0.09 0.06 -0.04 1.99 1.98 1sliA1 GLU 105 HG2 0.09 -0.06 0.06 -0.04 2.34 2.40 1sliA1 GLU 105 HG3 0.11 -0.01 0.05 -0.04 2.34 2.45 1sliA1 ALA 106 H 0.04 0.15 0.22 -0.55 8.40 8.25 1sliA1 ALA 106 HA 0.02 0.11 0.34 -0.75 4.34 4.05 1sliA1 ALA 106 HB3 0.05 0.01 0.15 -0.04 1.41 1.58 1sliA1 GLY 107 H 0.07 0.03 -0.26 -0.55 8.43 7.72 1sliA1 GLY 107 HA2 0.18 0.14 0.64 -0.51 4.01 4.47 1sliA1 GLY 107 HA3 0.18 0.36 0.40 -0.51 4.01 4.44 1sliA1 ALA 108 H 0.02 0.66 -0.25 -0.55 8.40 8.29 1sliA1 ALA 108 HA 0.06 -0.04 0.32 -0.75 4.34 3.93 1sliA1 ALA 108 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 1sliA1 LYS 109 H -0.15 0.24 -0.23 -0.55 8.42 7.72 1sliA1 LYS 109 HA -0.08 0.06 0.28 -0.75 4.32 3.82 1sliA1 LYS 109 HB2 -0.21 0.03 0.02 -0.04 1.87 1.67 1sliA1 LYS 109 HB3 -0.17 0.01 0.06 -0.04 1.79 1.66 1sliA1 LYS 109 HG2 -0.56 0.00 0.03 -0.04 1.46 0.90 1sliA1 LYS 109 HG3 -1.13 0.03 -0.12 -0.04 1.46 0.20 1sliA1 LYS 109 HD2 -0.24 -0.01 -0.01 -0.04 1.69 1.38 1sliA1 LYS 109 HD3 -0.19 -0.01 0.03 -0.04 1.68 1.47 1sliA1 LYS 109 HE2 -0.26 0.18 0.09 -0.04 2.99 2.97 1sliA1 LYS 109 HE3 -0.35 -0.02 0.01 -0.04 2.99 2.59 1sliA1 TYR 110 H -0.19 0.29 -0.36 -0.55 8.29 7.48 1sliA1 TYR 110 HA 0.04 0.14 0.55 -0.75 4.56 4.54 1sliA1 TYR 110 HB2 0.04 0.09 0.14 -0.04 3.06 3.29 1sliA1 TYR 110 HB3 0.04 -0.02 0.02 -0.04 2.98 2.98 1sliA1 TYR 110 HD2 0.03 0.03 0.05 -0.04 7.15 7.22 1sliA1 TYR 110 HE2 0.02 0.02 -0.01 -0.04 6.85 6.84 1sliA1 VAL 111 H 0.15 0.47 0.01 -0.55 8.24 8.32 1sliA1 VAL 111 HA 0.17 0.01 0.39 -0.75 4.13 3.94 1sliA1 VAL 111 HB 0.13 0.07 0.08 -0.04 2.12 2.36 1sliA1 VAL 111 HG13 0.28 -0.02 -0.11 -0.04 0.97 1.08 1sliA1 VAL 111 HG23 0.17 0.02 -0.10 -0.04 0.95 0.99 1sliA1 LYS 112 H 0.06 0.59 -0.27 -0.55 8.42 8.24 1sliA1 LYS 112 HA 0.03 -0.02 0.31 -0.75 4.32 3.88 1sliA1 LYS 112 HB2 0.01 0.13 -0.04 -0.04 1.87 1.92 1sliA1 LYS 112 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.73 1sliA1 LYS 112 HG2 0.00 -0.10 -0.16 -0.04 1.46 1.16 1sliA1 LYS 112 HG3 0.02 0.05 -0.09 -0.04 1.46 1.40 1sliA1 LYS 112 HD2 -0.02 0.02 -0.24 -0.04 1.69 1.41 1sliA1 LYS 112 HD3 -0.01 0.05 -0.19 -0.04 1.68 1.49 1sliA1 LYS 112 HE2 -0.01 -0.15 -0.39 -0.04 2.99 2.40 1sliA1 LYS 112 HE3 -0.00 -0.04 -0.18 -0.04 2.99 2.72 1sliA1 ALA 113 H 0.08 0.37 -0.71 -0.55 8.40 7.59 1sliA1 ALA 113 HA 0.04 0.19 0.72 -0.75 4.34 4.54 1sliA1 ALA 113 HB3 0.07 0.01 0.03 -0.04 1.41 1.48 1sliA1 MET 114 H 0.09 0.30 -0.10 -0.55 8.47 8.21 1sliA1 MET 114 HA 0.16 0.05 0.43 -0.75 4.52 4.40 1sliA1 MET 114 HB2 0.15 -0.08 0.14 -0.04 2.15 2.32 1sliA1 MET 114 HB3 0.38 0.12 0.06 -0.04 2.03 2.55 1sliA1 MET 114 HG2 0.17 0.00 0.05 -0.04 2.63 2.81 1sliA1 MET 114 HG3 0.16 0.12 0.20 -0.04 2.56 2.99 1sliA1 MET 114 HE3 0.23 -0.01 -0.01 -0.04 2.10 2.27 1sliA1 THR 115 H 0.16 0.18 0.28 -0.55 8.28 8.35 1sliA1 THR 115 HA 0.20 0.04 0.64 -0.75 4.39 4.52 1sliA1 THR 115 HB 0.13 -0.02 0.08 -0.04 4.32 4.47 1sliA1 THR 115 HG23 0.09 0.04 0.05 -0.04 1.22 1.36 1sliA1 GLN 116 H 0.19 0.31 0.13 -0.55 8.47 8.56 1sliA1 GLN 116 HA -0.37 0.05 0.34 -0.75 4.36 3.63 1sliA1 GLN 116 HB2 -0.10 0.14 0.30 -0.04 2.15 2.45 1sliA1 GLN 116 HB3 0.05 0.10 -0.02 -0.04 2.02 2.10 1sliA1 GLN 116 HG2 0.01 -0.04 -0.11 -0.04 2.40 2.21 1sliA1 GLN 116 HG3 -0.01 0.28 -0.21 -0.04 2.39 2.41 1sliA1 GLN 116 HE21 -0.06 -0.20 0.12 -0.04 6.97 6.79 1sliA1 GLN 116 HE22 -0.02 0.37 0.13 -0.04 7.69 8.13 1sliA1 GLY 117 H -0.21 0.51 0.30 -0.55 8.43 8.49 1sliA1 GLY 117 HA2 -0.00 0.04 -0.19 -0.51 4.01 3.35 1sliA1 GLY 117 HA3 0.04 0.25 0.90 -0.51 4.01 4.69 1sliA1 THR 118 H 0.11 0.60 0.32 -0.55 8.28 8.76 1sliA1 THR 118 HA 0.04 0.28 1.12 -0.75 4.39 5.08 1sliA1 THR 118 HB 0.04 -0.07 0.10 -0.04 4.32 4.34 1sliA1 THR 118 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.07 1sliA1 ILE 119 H 0.10 0.62 0.39 -0.55 8.25 8.81 1sliA1 ILE 119 HA 0.01 0.31 1.15 -0.75 4.18 4.89 1sliA1 ILE 119 HB 0.12 -0.07 0.16 -0.04 1.89 2.07 1sliA1 ILE 119 HG12 -0.14 -0.01 -0.07 -0.04 1.49 1.23 1sliA1 ILE 119 HG13 0.02 0.08 -0.14 -0.04 1.21 1.13 1sliA1 ILE 119 HG23 -0.31 -0.00 -0.10 -0.04 0.93 0.48 1sliA1 ILE 119 HD13 0.34 -0.00 -0.19 -0.04 0.88 0.99 1sliA1 ILE 120 H 0.03 0.59 0.35 -0.55 8.25 8.67 1sliA1 ILE 120 HA 0.05 0.30 1.03 -0.75 4.18 4.80 1sliA1 ILE 120 HB 0.03 -0.03 0.01 -0.04 1.89 1.85 1sliA1 ILE 120 HG12 0.04 -0.06 -0.23 -0.04 1.49 1.20 1sliA1 ILE 120 HG13 0.04 0.24 0.05 -0.04 1.21 1.49 1sliA1 ILE 120 HG23 0.15 -0.02 0.03 -0.04 0.93 1.05 1sliA1 ILE 120 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.64 1sliA1 LEU 121 H 0.07 0.62 0.33 -0.55 8.37 8.83 1sliA1 LEU 121 HA 0.04 0.22 0.72 -0.75 4.35 4.58 1sliA1 LEU 121 HB2 0.06 0.10 0.19 -0.04 1.64 1.95 1sliA1 LEU 121 HB3 -0.01 -0.04 0.11 -0.04 1.64 1.66 1sliA1 LEU 121 HG 0.07 -0.01 -0.09 -0.04 1.64 1.58 1sliA1 LEU 121 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 1sliA1 LEU 121 HD23 -0.00 -0.01 -0.20 -0.04 0.89 0.64 1sliA1 SER 122 H 0.09 0.57 0.43 -0.55 8.46 9.01 1sliA1 SER 122 HA 0.14 0.36 1.06 -0.75 4.49 5.31 1sliA1 SER 122 HB2 0.03 0.04 0.08 -0.04 3.95 4.06 1sliA1 SER 122 HB3 0.05 -0.18 0.24 -0.04 3.93 4.00 1sliA1 TYR 123 H 0.03 0.64 0.47 -0.55 8.29 8.88 1sliA1 TYR 123 HA 0.28 0.08 1.06 -0.75 4.56 5.23 1sliA1 TYR 123 HB2 0.09 0.03 0.02 -0.04 3.06 3.17 1sliA1 TYR 123 HB3 0.02 -0.04 -0.23 -0.04 2.98 2.69 1sliA1 TYR 123 HD2 0.18 -0.01 -0.26 -0.04 7.15 7.01 1sliA1 TYR 123 HE2 0.10 0.00 -0.07 -0.04 6.85 6.84 1sliA1 LYS 124 H 0.16 0.57 0.29 -0.55 8.42 8.89 1sliA1 LYS 124 HA -0.38 0.33 0.87 -0.75 4.32 4.39 1sliA1 LYS 124 HB2 -1.74 0.01 -0.21 -0.04 1.87 -0.11 1sliA1 LYS 124 HB3 -0.66 -0.11 0.13 -0.04 1.79 1.11 1sliA1 LYS 124 HG2 -0.22 -0.09 -0.30 -0.04 1.46 0.80 1sliA1 LYS 124 HG3 -0.31 0.16 -0.23 -0.04 1.46 1.04 1sliA1 LYS 124 HD2 -0.17 0.03 -0.14 -0.04 1.69 1.37 1sliA1 LYS 124 HD3 -0.43 0.05 -0.21 -0.04 1.68 1.05 1sliA1 LYS 124 HE2 -0.31 -0.06 -0.07 -0.04 2.99 2.51 1sliA1 LYS 124 HE3 -0.13 -0.07 -0.08 -0.04 2.99 2.68 1sliA1 SER 125 H 0.15 0.28 0.18 -0.55 8.46 8.52 1sliA1 SER 125 HA -0.10 0.11 0.93 -0.75 4.49 4.69 1sliA1 SER 125 HB2 0.48 -0.02 0.06 -0.04 3.95 4.42 1sliA1 SER 125 HB3 0.20 0.06 0.16 -0.04 3.93 4.31 1sliA1 THR 126 H -0.27 0.66 0.44 -0.55 8.28 8.56 1sliA1 THR 126 HA -0.08 0.22 0.86 -0.75 4.39 4.65 1sliA1 THR 126 HB -0.08 -0.00 0.13 -0.04 4.32 4.33 1sliA1 THR 126 HG23 -0.09 0.01 -0.12 -0.04 1.22 0.99 1sliA1 SER 127 H -0.15 0.13 0.06 -0.55 8.46 7.95 1sliA1 SER 127 HA -0.07 0.18 0.82 -0.75 4.49 4.67 1sliA1 SER 127 HB2 -0.14 -0.02 0.04 -0.04 3.95 3.79 1sliA1 SER 127 HB3 -0.16 -0.00 0.17 -0.04 3.93 3.89 1sliA1 GLU 128 H -0.03 0.15 0.11 -0.55 8.60 8.29 1sliA1 GLU 128 HA 0.00 0.23 0.79 -0.75 4.29 4.57 1sliA1 GLU 128 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 1sliA1 GLU 128 HB3 0.00 -0.01 0.14 -0.04 1.99 2.08 1sliA1 GLU 128 HG2 -0.02 0.03 -0.10 -0.04 2.34 2.21 1sliA1 GLU 128 HG3 -0.01 0.01 0.01 -0.04 2.34 2.30 1sliA1 ASN 129 H -0.00 0.00 -0.29 -0.55 8.53 7.69 1sliA1 ASN 129 HA 0.02 0.01 0.41 -0.75 4.76 4.45 1sliA1 ASN 129 HB2 0.03 0.06 -0.05 -0.04 2.88 2.88 1sliA1 ASN 129 HB3 0.05 0.03 -0.11 -0.04 2.79 2.71 1sliA1 ASN 129 HD21 0.00 -0.07 -0.06 -0.04 7.03 6.87 1sliA1 ASN 129 HD22 0.03 0.60 0.04 -0.04 7.74 8.36 1sliA1 GLY 130 H 0.03 0.10 0.13 -0.55 8.43 8.16 1sliA1 GLY 130 HA2 0.04 0.01 0.34 -0.51 4.01 3.88 1sliA1 GLY 130 HA3 0.04 0.01 0.32 -0.51 4.01 3.87 1sliA1 ILE 131 H 0.06 0.12 -0.07 -0.55 8.25 7.81 1sliA1 ILE 131 HA 0.05 0.25 0.87 -0.75 4.18 4.60 1sliA1 ILE 131 HB 0.03 -0.07 0.00 -0.04 1.89 1.81 1sliA1 ILE 131 HG12 -0.09 0.07 -0.19 -0.04 1.49 1.24 1sliA1 ILE 131 HG13 -0.01 -0.12 -0.29 -0.04 1.21 0.74 1sliA1 ILE 131 HG23 -0.46 0.01 -0.28 -0.04 0.93 0.15 1sliA1 ILE 131 HD13 -0.19 0.01 -0.13 -0.04 0.88 0.53 1sliA1 GLN 132 H 0.14 0.74 0.10 -0.55 8.47 8.91 1sliA1 GLN 132 HA 0.18 0.26 0.49 -0.75 4.36 4.54 1sliA1 GLN 132 HB2 0.20 -0.03 -0.05 -0.04 2.15 2.22 1sliA1 GLN 132 HB3 0.37 -0.06 -0.20 -0.04 2.02 2.09 1sliA1 GLN 132 HG2 0.11 0.29 -0.39 -0.04 2.40 2.37 1sliA1 GLN 132 HG3 0.11 0.02 -0.73 -0.04 2.39 1.75 1sliA1 GLN 132 HE21 0.03 0.25 -0.16 -0.04 6.97 7.05 1sliA1 GLN 132 HE22 0.06 0.44 -0.28 -0.04 7.69 7.87 1sliA1 SER 133 H 0.21 0.69 0.04 -0.55 8.46 8.85 1sliA1 SER 133 HA 0.20 0.05 0.53 -0.75 4.49 4.52 1sliA1 SER 133 HB2 0.14 -0.05 -0.18 -0.04 3.95 3.81 1sliA1 SER 133 HB3 0.16 0.03 -0.31 -0.04 3.93 3.77 1sliA1 LEU 134 H -0.03 0.70 0.44 -0.55 8.37 8.93 1sliA1 LEU 134 HA -0.43 0.06 0.64 -0.75 4.35 3.87 1sliA1 LEU 134 HB2 -0.13 0.10 0.09 -0.04 1.64 1.66 1sliA1 LEU 134 HB3 -0.12 -0.02 -0.06 -0.04 1.64 1.40 1sliA1 LEU 134 HG -0.49 -0.03 -0.09 -0.04 1.64 0.99 1sliA1 LEU 134 HD13 -0.75 0.02 -0.18 -0.04 0.93 -0.02 1sliA1 LEU 134 HD23 -0.42 0.00 -0.15 -0.04 0.89 0.28 1sliA1 PHE 135 H 0.10 0.34 0.28 -0.55 8.34 8.51 1sliA1 PHE 135 HA 0.02 0.26 0.92 -0.75 4.62 5.07 1sliA1 PHE 135 HB2 0.02 0.03 -0.17 -0.04 3.15 2.99 1sliA1 PHE 135 HB3 0.04 -0.08 0.02 -0.04 3.06 3.01 1sliA1 PHE 135 HD2 0.17 -0.03 -0.14 -0.04 7.28 7.23 1sliA1 PHE 135 HE2 0.21 -0.02 -0.14 -0.04 7.38 7.39 1sliA1 PHE 135 HZ 0.13 0.00 -0.11 -0.04 7.32 7.30 1sliA1 SER 136 H -0.55 0.64 0.39 -0.55 8.46 8.40 1sliA1 SER 136 HA -0.23 0.22 0.95 -0.75 4.49 4.67 1sliA1 SER 136 HB2 -0.11 0.05 0.08 -0.04 3.95 3.93 1sliA1 SER 136 HB3 -0.05 -0.06 -0.19 -0.04 3.93 3.59 1sliA1 VAL 137 H -0.01 0.67 0.39 -0.55 8.24 8.75 1sliA1 VAL 137 HA -0.10 0.24 0.97 -0.75 4.13 4.48 1sliA1 VAL 137 HB 0.06 -0.05 0.15 -0.04 2.12 2.24 1sliA1 VAL 137 HG13 -0.00 0.05 -0.02 -0.04 0.97 0.96 1sliA1 VAL 137 HG23 -0.13 -0.02 -0.16 -0.04 0.95 0.61 1sliA1 GLY 138 H -0.02 0.40 0.33 -0.55 8.43 8.60 1sliA1 GLY 138 HA2 0.04 0.11 0.39 -0.51 4.01 4.03 1sliA1 GLY 138 HA3 0.07 0.12 0.64 -0.51 4.01 4.33 1sliA1 ASN 139 H 0.03 0.81 0.31 -0.55 8.53 9.14 1sliA1 ASN 139 HA -0.01 0.03 0.84 -0.75 4.76 4.86 1sliA1 ASN 139 HB2 -0.01 0.08 -0.12 -0.04 2.88 2.79 1sliA1 ASN 139 HB3 -0.01 0.09 0.29 -0.04 2.79 3.12 1sliA1 ASN 139 HD21 -0.02 -0.11 0.00 -0.04 7.03 6.86 1sliA1 ASN 139 HD22 -0.03 0.34 0.10 -0.04 7.74 8.11 1sliA1 SER 140 H -0.02 0.16 0.11 -0.55 8.46 8.16 1sliA1 SER 140 HA -0.03 0.27 0.28 -0.75 4.49 4.25 1sliA1 SER 140 HB2 -0.04 -0.12 -0.05 -0.04 3.95 3.70 1sliA1 SER 140 HB3 -0.04 0.03 -0.07 -0.04 3.93 3.80 1sliA1 THR 141 H -0.02 0.12 -0.34 -0.55 8.28 7.49 1sliA1 THR 141 HA -0.02 0.12 0.46 -0.75 4.39 4.19 1sliA1 THR 141 HB -0.02 -0.03 0.12 -0.04 4.32 4.35 1sliA1 THR 141 HG23 -0.02 0.00 -0.01 -0.04 1.22 1.16 1sliA1 ALA 142 H -0.02 0.14 0.13 -0.55 8.40 8.10 1sliA1 ALA 142 HA -0.03 0.01 0.48 -0.75 4.34 4.05 1sliA1 ALA 142 HB3 -0.02 0.03 0.10 -0.04 1.41 1.49 1sliA1 GLY 143 H -0.02 0.13 0.19 -0.55 8.43 8.17 1sliA1 GLY 143 HA2 -0.02 -0.00 0.35 -0.51 4.01 3.83 1sliA1 GLY 143 HA3 -0.02 0.14 0.42 -0.51 4.01 4.04 1sliA1 ASN 144 H -0.03 0.43 -0.44 -0.55 8.53 7.94 1sliA1 ASN 144 HA -0.04 0.16 0.82 -0.75 4.76 4.95 1sliA1 ASN 144 HB2 -0.02 0.06 -0.06 -0.04 2.88 2.82 1sliA1 ASN 144 HB3 -0.03 0.02 0.16 -0.04 2.79 2.90 1sliA1 ASN 144 HD21 -0.02 -0.01 -0.12 -0.04 7.03 6.84 1sliA1 ASN 144 HD22 -0.02 -0.12 -0.20 -0.04 7.74 7.36 1sliA1 GLN 145 H -0.02 0.09 -0.25 -0.55 8.47 7.73 1sliA1 GLN 145 HA 0.02 0.16 0.26 -0.75 4.36 4.04 1sliA1 GLN 145 HB2 -0.02 0.05 0.02 -0.04 2.15 2.16 1sliA1 GLN 145 HB3 -0.03 -0.04 -0.01 -0.04 2.02 1.90 1sliA1 GLN 145 HG2 -0.02 0.01 -0.19 -0.04 2.40 2.16 1sliA1 GLN 145 HG3 -0.02 0.04 -0.10 -0.04 2.39 2.26 1sliA1 GLN 145 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.89 1sliA1 GLN 145 HE22 -0.02 0.03 -0.05 -0.04 7.69 7.60 1sliA1 ASP 146 H -0.05 0.10 -0.45 -0.55 8.40 7.45 1sliA1 ASP 146 HA -0.15 0.26 0.81 -0.75 4.63 4.79 1sliA1 ASP 146 HB2 -0.09 0.01 0.06 -0.04 2.71 2.64 1sliA1 ASP 146 HB3 -0.13 -0.09 0.18 -0.04 2.70 2.62 1sliA1 ARG 147 H -0.06 0.49 -0.33 -0.55 8.46 8.01 1sliA1 ARG 147 HA -0.21 0.24 0.84 -0.75 4.34 4.46 1sliA1 ARG 147 HB2 -0.04 0.15 0.31 -0.04 1.90 2.28 1sliA1 ARG 147 HB3 -0.07 0.02 0.17 -0.04 1.80 1.88 1sliA1 ARG 147 HG2 -0.15 -0.05 -0.18 -0.04 1.67 1.24 1sliA1 ARG 147 HG3 -0.09 -0.17 -0.20 -0.04 1.67 1.17 1sliA1 ARG 147 HD2 -0.05 0.04 0.06 -0.04 3.22 3.22 1sliA1 ARG 147 HD3 -0.08 0.01 0.08 -0.04 3.22 3.19 1sliA1 HIS 148 H -0.28 0.43 0.14 -0.55 8.41 8.15 1sliA1 HIS 148 HA 0.02 0.08 0.66 -0.75 4.63 4.64 1sliA1 HIS 148 HB2 -0.02 -0.01 -0.02 -0.04 3.26 3.18 1sliA1 HIS 148 HB3 -0.04 0.13 -0.08 -0.04 3.20 3.18 1sliA1 HIS 148 HD2 -0.06 0.08 -0.38 -0.04 6.97 6.56 1sliA1 HIS 148 HE1 0.03 -0.05 -0.19 -0.04 7.75 7.49 1sliA1 PHE 149 H 0.24 0.67 0.43 -0.55 8.34 9.12 1sliA1 PHE 149 HA 0.19 0.36 1.11 -0.75 4.62 5.53 1sliA1 PHE 149 HB2 -0.04 -0.01 0.03 -0.04 3.15 3.09 1sliA1 PHE 149 HB3 -0.05 0.02 0.18 -0.04 3.06 3.17 1sliA1 PHE 149 HD2 0.08 -0.03 -0.10 -0.04 7.28 7.19 1sliA1 PHE 149 HE2 0.36 -0.03 -0.18 -0.04 7.38 7.49 1sliA1 PHE 149 HZ 0.29 -0.03 -0.16 -0.04 7.32 7.37 1sliA1 HIS 150 H -0.37 0.47 0.33 -0.55 8.41 8.30 1sliA1 HIS 150 HA -0.49 0.23 0.72 -0.75 4.63 4.33 1sliA1 HIS 150 HB2 -0.11 0.06 0.03 -0.04 3.26 3.21 1sliA1 HIS 150 HB3 -0.11 -0.00 -0.26 -0.04 3.20 2.78 1sliA1 HIS 150 HD2 0.08 0.11 -0.01 -0.04 6.97 7.11 1sliA1 HIS 150 HE1 -0.87 -0.03 -0.28 -0.04 7.75 6.53 1sliA1 ILE 151 H -0.10 0.57 0.38 -0.55 8.25 8.56 1sliA1 ILE 151 HA -0.27 0.27 0.97 -0.75 4.18 4.39 1sliA1 ILE 151 HB 0.04 -0.13 0.19 -0.04 1.89 1.95 1sliA1 ILE 151 HG12 0.14 0.05 -0.04 -0.04 1.49 1.60 1sliA1 ILE 151 HG13 0.07 -0.04 -0.11 -0.04 1.21 1.08 1sliA1 ILE 151 HG23 -0.06 0.02 -0.07 -0.04 0.93 0.77 1sliA1 ILE 151 HD13 0.26 -0.01 -0.06 -0.04 0.88 1.03 1sliA1 TYR 152 H -0.58 0.73 0.33 -0.55 8.29 8.23 1sliA1 TYR 152 HA -0.12 0.10 1.04 -0.75 4.56 4.82 1sliA1 TYR 152 HB2 -0.08 0.02 -0.35 -0.04 3.06 2.62 1sliA1 TYR 152 HB3 -0.22 -0.06 -0.42 -0.04 2.98 2.24 1sliA1 TYR 152 HD2 -0.50 0.05 -0.50 -0.04 7.15 6.16 1sliA1 TYR 152 HE2 -0.12 0.01 -0.42 -0.04 6.85 6.28 1sliA1 ILE 153 H 0.10 0.64 0.27 -0.55 8.25 8.71 1sliA1 ILE 153 HA -0.04 0.27 0.97 -0.75 4.18 4.62 1sliA1 ILE 153 HB 0.06 0.09 0.08 -0.04 1.89 2.08 1sliA1 ILE 153 HG12 -0.17 -0.03 -0.05 -0.04 1.49 1.20 1sliA1 ILE 153 HG13 0.08 -0.07 -0.05 -0.04 1.21 1.14 1sliA1 ILE 153 HG23 -0.15 -0.01 -0.12 -0.04 0.93 0.60 1sliA1 ILE 153 HD13 0.15 0.00 -0.14 -0.04 0.88 0.85 1sliA1 THR 154 H 0.10 0.49 0.22 -0.55 8.28 8.54 1sliA1 THR 154 HA 0.12 0.40 1.10 -0.75 4.39 5.25 1sliA1 THR 154 HB 0.09 0.11 0.15 -0.04 4.32 4.63 1sliA1 THR 154 HG23 0.19 0.02 -0.25 -0.04 1.22 1.14 1sliA1 ASN 155 H 0.07 0.50 0.21 -0.55 8.53 8.77 1sliA1 ASN 155 HA 0.07 0.13 0.34 -0.75 4.76 4.55 1sliA1 ASN 155 HB2 0.04 -0.08 0.05 -0.04 2.88 2.85 1sliA1 ASN 155 HB3 0.05 0.22 -0.19 -0.04 2.79 2.83 1sliA1 ASN 155 HD21 0.03 -0.08 -0.06 -0.04 7.03 6.88 1sliA1 ASN 155 HD22 0.03 0.36 -0.15 -0.04 7.74 7.94 1sliA1 SER 156 H 0.08 -0.00 -0.51 -0.55 8.46 7.48 1sliA1 SER 156 HA 0.07 0.21 0.47 -0.75 4.49 4.49 1sliA1 SER 156 HB2 0.08 0.06 0.20 -0.04 3.95 4.26 1sliA1 SER 156 HB3 0.07 0.02 0.02 -0.04 3.93 4.00 1sliA1 GLY 157 H 0.09 0.47 -0.31 -0.55 8.43 8.14 1sliA1 GLY 157 HA2 0.10 0.08 0.25 -0.51 4.01 3.94 1sliA1 GLY 157 HA3 0.10 0.22 0.47 -0.51 4.01 4.28 1sliA1 GLY 158 H 0.09 -0.05 -0.20 -0.55 8.43 7.72 1sliA1 GLY 158 HA2 0.05 0.22 0.77 -0.51 4.01 4.54 1sliA1 GLY 158 HA3 0.07 -0.00 0.28 -0.51 4.01 3.85 1sliA1 ILE 159 H -0.03 0.48 0.28 -0.55 8.25 8.43 1sliA1 ILE 159 HA -0.23 0.23 0.89 -0.75 4.18 4.31 1sliA1 ILE 159 HB -0.01 0.02 -0.14 -0.04 1.89 1.72 1sliA1 ILE 159 HG12 -0.17 -0.02 -0.00 -0.04 1.49 1.26 1sliA1 ILE 159 HG13 -0.15 0.09 0.10 -0.04 1.21 1.21 1sliA1 ILE 159 HG23 -0.03 0.03 -0.05 -0.04 0.93 0.84 1sliA1 ILE 159 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 1sliA1 GLY 160 H -0.81 0.60 0.36 -0.55 8.43 8.04 1sliA1 GLY 160 HA2 -0.23 0.08 0.51 -0.51 4.01 3.86 1sliA1 GLY 160 HA3 -0.39 0.04 0.57 -0.51 4.01 3.71 1sliA1 ILE 161 H -0.06 0.66 0.42 -0.55 8.25 8.72 1sliA1 ILE 161 HA -0.24 0.29 1.06 -0.75 4.18 4.53 1sliA1 ILE 161 HB 0.10 0.02 0.01 -0.04 1.89 1.98 1sliA1 ILE 161 HG12 0.07 -0.00 -0.04 -0.04 1.49 1.48 1sliA1 ILE 161 HG13 0.12 -0.08 -0.13 -0.04 1.21 1.07 1sliA1 ILE 161 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.80 1sliA1 ILE 161 HD13 0.27 -0.00 -0.21 -0.04 0.88 0.90 1sliA1 GLU 162 H -0.07 0.46 0.27 -0.55 8.60 8.71 1sliA1 GLU 162 HA 0.18 0.27 0.87 -0.75 4.29 4.86 1sliA1 GLU 162 HB2 0.43 -0.05 0.04 -0.04 2.09 2.47 1sliA1 GLU 162 HB3 0.22 0.03 -0.07 -0.04 1.99 2.13 1sliA1 GLU 162 HG2 0.16 0.09 -0.12 -0.04 2.34 2.43 1sliA1 GLU 162 HG3 0.19 -0.07 -0.40 -0.04 2.34 2.03 1sliA1 LEU 163 H 0.25 0.78 0.25 -0.55 8.37 9.10 1sliA1 LEU 163 HA 0.38 0.11 0.88 -0.75 4.35 4.97 1sliA1 LEU 163 HB2 0.35 -0.01 -0.00 -0.04 1.64 1.94 1sliA1 LEU 163 HB3 0.21 -0.08 0.09 -0.04 1.64 1.82 1sliA1 LEU 163 HG 0.33 -0.05 -0.11 -0.04 1.64 1.78 1sliA1 LEU 163 HD13 -0.03 0.01 -0.24 -0.04 0.93 0.63 1sliA1 LEU 163 HD23 0.16 -0.01 -0.28 -0.04 0.89 0.71 1sliA1 ARG 164 H 0.10 0.73 0.25 -0.55 8.46 8.99 1sliA1 ARG 164 HA -0.11 0.27 1.04 -0.75 4.34 4.78 1sliA1 ARG 164 HB2 -0.40 -0.06 -0.03 -0.04 1.90 1.37 1sliA1 ARG 164 HB3 -0.24 0.02 0.10 -0.04 1.80 1.64 1sliA1 ARG 164 HG2 0.04 0.02 -0.56 -0.04 1.67 1.13 1sliA1 ARG 164 HG3 -0.04 -0.00 -0.28 -0.04 1.67 1.31 1sliA1 ARG 164 HD2 -0.09 -0.01 -0.01 -0.04 3.22 3.07 1sliA1 ARG 164 HD3 0.02 -0.02 -0.09 -0.04 3.22 3.09 1sliA1 ASN 165 H -0.66 0.49 0.24 -0.55 8.53 8.04 1sliA1 ASN 165 HA -0.34 0.03 0.76 -0.75 4.76 4.45 1sliA1 ASN 165 HB2 -0.98 0.05 -0.14 -0.04 2.88 1.77 1sliA1 ASN 165 HB3 -1.13 -0.01 0.18 -0.04 2.79 1.78 1sliA1 ASN 165 HD21 -0.09 -0.07 0.12 -0.04 7.03 6.95 1sliA1 ASN 165 HD22 -0.16 0.05 0.12 -0.04 7.74 7.72 1sliA1 THR 166 H -0.26 0.58 0.10 -0.55 8.28 8.14 1sliA1 THR 166 HA -0.14 -0.01 0.39 -0.75 4.39 3.88 1sliA1 THR 166 HB -0.09 -0.07 0.16 -0.04 4.32 4.28 1sliA1 THR 166 HG23 -0.11 0.00 -0.18 -0.04 1.22 0.89 1sliA1 ASP 167 H -0.07 0.13 0.12 -0.55 8.40 8.03 1sliA1 ASP 167 HA -0.05 0.13 0.23 -0.75 4.63 4.19 1sliA1 ASP 167 HB2 -0.02 -0.01 0.06 -0.04 2.71 2.69 1sliA1 ASP 167 HB3 -0.00 0.06 0.02 -0.04 2.70 2.74 1sliA1 GLY 168 H -0.06 0.01 -0.30 -0.55 8.43 7.53 1sliA1 GLY 168 HA2 -0.01 0.09 0.39 -0.51 4.01 3.97 1sliA1 GLY 168 HA3 -0.03 -0.01 0.23 -0.51 4.01 3.69 1sliA1 VAL 169 H -0.12 0.27 -0.33 -0.55 8.24 7.52 1sliA1 VAL 169 HA 0.00 0.11 0.77 -0.75 4.13 4.25 1sliA1 VAL 169 HB -0.35 0.16 0.17 -0.04 2.12 2.06 1sliA1 VAL 169 HG13 0.05 -0.01 -0.03 -0.04 0.97 0.93 1sliA1 VAL 169 HG23 -0.08 -0.06 0.01 -0.04 0.95 0.78 1sliA1 PHE 170 H -0.35 0.44 0.06 -0.55 8.34 7.93 1sliA1 PHE 170 HA -0.07 0.09 0.22 -0.75 4.62 4.10 1sliA1 PHE 170 HB2 -0.80 -0.08 0.03 -0.04 3.15 2.27 1sliA1 PHE 170 HB3 -0.25 0.24 0.10 -0.04 3.06 3.11 1sliA1 PHE 170 HD2 -0.26 0.10 -0.33 -0.04 7.28 6.75 1sliA1 PHE 170 HE2 -0.12 0.05 -0.34 -0.04 7.38 6.94 1sliA1 PHE 170 HZ -0.11 0.03 -0.48 -0.04 7.32 6.71 1sliA1 ASN 171 H 0.20 0.21 -0.10 -0.55 8.53 8.30 1sliA1 ASN 171 HA 0.09 0.17 0.64 -0.75 4.76 4.91 1sliA1 ASN 171 HB2 0.01 -0.02 -0.12 -0.04 2.88 2.71 1sliA1 ASN 171 HB3 0.09 0.01 0.11 -0.04 2.79 2.96 1sliA1 ASN 171 HD21 0.06 -0.01 -0.05 -0.04 7.03 6.98 1sliA1 ASN 171 HD22 0.05 -0.00 -0.00 -0.04 7.74 7.75 1sliA1 TYR 172 H 0.27 0.64 0.20 -0.55 8.29 8.84 1sliA1 TYR 172 HA 0.08 0.13 0.88 -0.75 4.56 4.90 1sliA1 TYR 172 HB2 0.10 -0.02 0.14 -0.04 3.06 3.24 1sliA1 TYR 172 HB3 0.06 0.02 -0.02 -0.04 2.98 2.99 1sliA1 TYR 172 HD2 -0.02 -0.00 -0.24 -0.04 7.15 6.85 1sliA1 TYR 172 HE2 -0.09 0.04 0.01 -0.04 6.85 6.77 1sliA1 THR 173 H 0.13 0.26 0.22 -0.55 8.28 8.34 1sliA1 THR 173 HA 0.15 0.31 0.98 -0.75 4.39 5.08 1sliA1 THR 173 HB 0.11 0.02 0.05 -0.04 4.32 4.46 1sliA1 THR 173 HG23 0.12 -0.01 -0.26 -0.04 1.22 1.03 1sliA1 LEU 174 H 0.08 0.50 0.27 -0.55 8.37 8.67 1sliA1 LEU 174 HA 0.03 0.12 0.59 -0.75 4.35 4.33 1sliA1 LEU 174 HB2 0.04 0.08 -0.21 -0.04 1.64 1.50 1sliA1 LEU 174 HB3 0.05 -0.08 -0.07 -0.04 1.64 1.50 1sliA1 LEU 174 HG -0.01 0.02 -0.28 -0.04 1.64 1.33 1sliA1 LEU 174 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1sliA1 LEU 174 HD23 0.00 -0.00 -0.34 -0.04 0.89 0.50 1sliA1 ASP 175 H 0.01 0.34 0.21 -0.55 8.40 8.41 1sliA1 ASP 175 HA -0.06 0.17 0.77 -0.75 4.63 4.76 1sliA1 ASP 175 HB2 0.00 0.05 0.02 -0.04 2.71 2.74 1sliA1 ASP 175 HB3 0.05 -0.05 -0.27 -0.04 2.70 2.39 1sliA1 ARG 176 H -0.03 0.48 0.26 -0.55 8.46 8.62 1sliA1 ARG 176 HA 0.01 0.16 0.62 -0.75 4.34 4.38 1sliA1 ARG 176 HB2 -0.02 -0.09 -0.25 -0.04 1.90 1.51 1sliA1 ARG 176 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.78 1sliA1 ARG 176 HG2 0.01 0.05 0.14 -0.04 1.67 1.83 1sliA1 ARG 176 HG3 0.00 0.02 0.15 -0.04 1.67 1.80 1sliA1 ARG 176 HD2 0.01 -0.05 0.12 -0.04 3.22 3.26 1sliA1 ARG 176 HD3 -0.01 -0.06 0.09 -0.04 3.22 3.20 1sliA1 PRO 177 HA 0.06 -0.12 0.55 -0.51 4.44 4.41 1sliA1 PRO 177 HB2 0.08 0.09 0.01 -0.04 2.28 2.41 1sliA1 PRO 177 HB3 0.08 -0.07 0.10 -0.04 2.02 2.09 1sliA1 PRO 177 HG2 0.05 0.33 0.14 -0.04 2.03 2.51 1sliA1 PRO 177 HG3 0.05 -0.07 0.04 -0.04 2.03 2.01 1sliA1 PRO 177 HD2 0.03 0.21 0.20 -0.04 3.68 4.08 1sliA1 PRO 177 HD3 0.03 0.10 0.10 -0.04 3.65 3.84 1sliA1 ALA 178 H 0.09 0.04 0.00 -0.55 8.40 7.98 1sliA1 ALA 178 HA 0.10 0.04 0.39 -0.75 4.34 4.11 1sliA1 ALA 178 HB3 0.12 0.04 0.10 -0.04 1.41 1.64 1sliA1 SER 179 H 0.06 0.39 0.06 -0.55 8.46 8.43 1sliA1 SER 179 HA 0.04 0.22 0.78 -0.75 4.49 4.78 1sliA1 SER 179 HB2 0.04 -0.07 0.01 -0.04 3.95 3.89 1sliA1 SER 179 HB3 0.04 -0.10 -0.00 -0.04 3.93 3.83 1sliA1 VAL 180 H 0.09 0.39 0.25 -0.55 8.24 8.42 1sliA1 VAL 180 HA 0.10 0.21 0.82 -0.75 4.13 4.50 1sliA1 VAL 180 HB 0.17 0.03 0.13 -0.04 2.12 2.42 1sliA1 VAL 180 HG13 0.17 -0.02 -0.17 -0.04 0.97 0.91 1sliA1 VAL 180 HG23 0.16 -0.00 -0.12 -0.04 0.95 0.95 1sliA1 ARG 181 H 0.06 0.22 0.16 -0.55 8.46 8.35 1sliA1 ARG 181 HA 0.08 0.14 0.80 -0.75 4.34 4.60 1sliA1 ARG 181 HB2 0.06 -0.06 0.11 -0.04 1.90 1.97 1sliA1 ARG 181 HB3 0.07 0.11 -0.12 -0.04 1.80 1.82 1sliA1 ARG 181 HG2 -0.04 0.01 -0.10 -0.04 1.67 1.49 1sliA1 ARG 181 HG3 -0.14 -0.04 -0.44 -0.04 1.67 1.02 1sliA1 ARG 181 HD2 0.02 0.06 -0.09 -0.04 3.22 3.16 1sliA1 ARG 181 HD3 -0.41 -0.02 -0.16 -0.04 3.22 2.58 1sliA1 ALA 182 H 0.03 0.01 0.20 -0.55 8.40 8.09 1sliA1 ALA 182 HA -0.00 0.27 1.08 -0.75 4.34 4.93 1sliA1 ALA 182 HB3 0.02 -0.01 0.07 -0.04 1.41 1.46 1sliA1 LEU 183 H 0.00 0.00 0.23 -0.55 8.37 8.07 1sliA1 LEU 183 HA -0.04 0.32 0.91 -0.75 4.35 4.78 1sliA1 LEU 183 HB2 -0.03 -0.02 -0.28 -0.04 1.64 1.27 1sliA1 LEU 183 HB3 -0.02 -0.11 -0.06 -0.04 1.64 1.41 1sliA1 LEU 183 HG -0.04 0.05 -0.43 -0.04 1.64 1.18 1sliA1 LEU 183 HD13 -0.06 0.02 -0.30 -0.04 0.93 0.55 1sliA1 LEU 183 HD23 -0.09 0.01 -0.35 -0.04 0.89 0.42 1sliA1 TYR 184 H 0.03 0.74 0.17 -0.55 8.29 8.67 1sliA1 TYR 184 HA 0.03 0.19 0.77 -0.75 4.56 4.80 1sliA1 TYR 184 HB2 -0.25 0.02 -0.11 -0.04 3.06 2.68 1sliA1 TYR 184 HB3 -0.20 0.03 0.07 -0.04 2.98 2.84 1sliA1 TYR 184 HD2 0.15 0.05 0.02 -0.04 7.15 7.33 1sliA1 TYR 184 HE2 0.11 0.01 0.01 -0.04 6.85 6.94 1sliA1 LYS 185 H -0.04 0.25 0.10 -0.55 8.42 8.17 1sliA1 LYS 185 HA 0.15 0.04 0.34 -0.75 4.32 4.10 1sliA1 LYS 185 HB2 -0.31 0.13 -0.09 -0.04 1.87 1.55 1sliA1 LYS 185 HB3 -0.09 0.00 0.21 -0.04 1.79 1.88 1sliA1 LYS 185 HG2 -0.10 0.01 0.07 -0.04 1.46 1.40 1sliA1 LYS 185 HG3 -1.27 -0.03 -0.04 -0.04 1.46 0.07 1sliA1 LYS 185 HD2 -0.34 0.01 0.02 -0.04 1.69 1.34 1sliA1 LYS 185 HD3 -0.18 -0.03 0.06 -0.04 1.68 1.49 1sliA1 LYS 185 HE2 -0.77 0.01 0.09 -0.04 2.99 2.28 1sliA1 LYS 185 HE3 -0.40 -0.05 0.09 -0.04 2.99 2.59 1sliA1 GLY 186 H -0.06 0.13 -0.19 -0.55 8.43 7.76 1sliA1 GLY 186 HA2 -0.10 0.01 0.24 -0.51 4.01 3.65 1sliA1 GLY 186 HA3 -0.03 0.11 0.41 -0.51 4.01 3.99 1sliA1 GLU 187 H -0.02 0.36 -0.50 -0.55 8.60 7.89 1sliA1 GLU 187 HA -0.03 0.12 0.84 -0.75 4.29 4.47 1sliA1 GLU 187 HB2 0.01 0.07 -0.03 -0.04 2.09 2.10 1sliA1 GLU 187 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 1sliA1 GLU 187 HG2 -0.00 -0.05 0.07 -0.04 2.34 2.32 1sliA1 GLU 187 HG3 -0.01 0.12 -0.47 -0.04 2.34 1.93 1sliA1 ARG 188 H -0.03 0.10 0.14 -0.55 8.46 8.12 1sliA1 ARG 188 HA -0.07 0.28 0.72 -0.75 4.34 4.52 1sliA1 ARG 188 HB2 -0.07 -0.08 0.12 -0.04 1.90 1.83 1sliA1 ARG 188 HB3 -0.11 0.06 0.00 -0.04 1.80 1.71 1sliA1 ARG 188 HG2 -0.05 -0.07 0.06 -0.04 1.67 1.57 1sliA1 ARG 188 HG3 -0.06 -0.05 0.03 -0.04 1.67 1.55 1sliA1 ARG 188 HD2 -0.06 0.31 0.12 -0.04 3.22 3.55 1sliA1 ARG 188 HD3 -0.05 0.08 -0.04 -0.04 3.22 3.16 1sliA1 VAL 189 H -0.13 0.45 0.29 -0.55 8.24 8.30 1sliA1 VAL 189 HA 0.01 0.15 0.97 -0.75 4.13 4.50 1sliA1 VAL 189 HB -0.16 0.04 0.05 -0.04 2.12 2.01 1sliA1 VAL 189 HG13 -0.02 0.04 -0.12 -0.04 0.97 0.83 1sliA1 VAL 189 HG23 -0.58 -0.00 -0.24 -0.04 0.95 0.09 1sliA1 PHE 190 H 0.34 0.10 0.15 -0.55 8.34 8.37 1sliA1 PHE 190 HA -0.15 0.27 0.77 -0.75 4.62 4.77 1sliA1 PHE 190 HB2 0.04 -0.01 0.10 -0.04 3.15 3.24 1sliA1 PHE 190 HB3 -0.03 0.00 -0.03 -0.04 3.06 2.96 1sliA1 PHE 190 HD2 0.01 -0.01 -0.12 -0.04 7.28 7.12 1sliA1 PHE 190 HE2 0.05 -0.03 -0.11 -0.04 7.38 7.25 1sliA1 PHE 190 HZ 0.04 -0.01 -0.10 -0.04 7.32 7.21 1sliA1 ASN 191 H -0.36 0.54 0.52 -0.55 8.53 8.68 1sliA1 ASN 191 HA 0.08 0.22 0.92 -0.75 4.76 5.22 1sliA1 ASN 191 HB2 -0.52 -0.06 0.16 -0.04 2.88 2.42 1sliA1 ASN 191 HB3 0.04 0.01 0.14 -0.04 2.79 2.94 1sliA1 ASN 191 HD21 -0.09 0.32 0.05 -0.04 7.03 7.27 1sliA1 ASN 191 HD22 -0.36 -0.03 0.07 -0.04 7.74 7.38 1sliA1 THR 192 H 0.07 0.28 0.33 -0.55 8.28 8.41 1sliA1 THR 192 HA 0.11 0.26 1.22 -0.75 4.39 5.22 1sliA1 THR 192 HB 0.04 0.08 0.35 -0.04 4.32 4.75 1sliA1 THR 192 HG23 0.04 0.02 -0.10 -0.04 1.22 1.14 1sliA1 VAL 193 H 0.15 0.64 0.41 -0.55 8.24 8.89 1sliA1 VAL 193 HA 0.13 0.24 1.09 -0.75 4.13 4.84 1sliA1 VAL 193 HB 0.11 0.07 0.19 -0.04 2.12 2.45 1sliA1 VAL 193 HG13 0.25 0.00 -0.15 -0.04 0.97 1.03 1sliA1 VAL 193 HG23 0.11 0.01 -0.08 -0.04 0.95 0.95 1sliA1 ALA 194 H 0.16 0.57 0.38 -0.55 8.40 8.96 1sliA1 ALA 194 HA 0.09 0.24 0.87 -0.75 4.34 4.79 1sliA1 ALA 194 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.34 1sliA1 LEU 195 H 0.13 0.60 0.42 -0.55 8.37 8.97 1sliA1 LEU 195 HA 0.20 0.33 1.10 -0.75 4.35 5.23 1sliA1 LEU 195 HB2 0.20 0.01 0.02 -0.04 1.64 1.82 1sliA1 LEU 195 HB3 0.26 -0.06 0.13 -0.04 1.64 1.93 1sliA1 LEU 195 HG 0.18 0.01 -0.46 -0.04 1.64 1.33 1sliA1 LEU 195 HD13 0.17 0.05 -0.08 -0.04 0.93 1.03 1sliA1 LEU 195 HD23 0.55 -0.01 -0.16 -0.04 0.89 1.23 1sliA1 LYS 196 H 0.18 0.63 0.33 -0.55 8.42 9.00 1sliA1 LYS 196 HA 0.03 0.19 1.06 -0.75 4.32 4.85 1sliA1 LYS 196 HB2 0.09 -0.01 -0.07 -0.04 1.87 1.84 1sliA1 LYS 196 HB3 0.24 -0.00 0.18 -0.04 1.79 2.16 1sliA1 LYS 196 HG2 0.03 -0.04 -0.25 -0.04 1.46 1.17 1sliA1 LYS 196 HG3 -0.01 -0.04 -0.06 -0.04 1.46 1.31 1sliA1 LYS 196 HD2 0.03 0.06 -0.16 -0.04 1.69 1.58 1sliA1 LYS 196 HD3 0.18 -0.05 -0.09 -0.04 1.68 1.69 1sliA1 LYS 196 HE2 0.01 -0.05 -0.10 -0.04 2.99 2.81 1sliA1 LYS 196 HE3 -0.03 0.05 -0.15 -0.04 2.99 2.82 1sliA1 ALA 197 H -0.11 0.82 0.29 -0.55 8.40 8.85 1sliA1 ALA 197 HA 0.03 0.19 0.92 -0.75 4.34 4.73 1sliA1 ALA 197 HB3 -0.64 -0.00 0.08 -0.04 1.41 0.80 1sliA1 ASP 198 H 0.04 0.82 0.20 -0.55 8.40 8.90 1sliA1 ASP 198 HA -0.16 0.02 0.73 -0.75 4.63 4.47 1sliA1 ASP 198 HB2 -0.04 0.04 -0.01 -0.04 2.71 2.65 1sliA1 ASP 198 HB3 -0.07 0.10 0.19 -0.04 2.70 2.88 1sliA1 ALA 199 H -0.36 0.22 0.19 -0.55 8.40 7.90 1sliA1 ALA 199 HA -2.08 0.12 0.36 -0.75 4.34 1.98 1sliA1 ALA 199 HB3 -0.27 0.05 0.08 -0.04 1.41 1.22 1sliA1 ALA 200 H -0.24 0.04 -0.02 -0.55 8.40 7.64 1sliA1 ALA 200 HA -0.14 0.12 0.36 -0.75 4.34 3.92 1sliA1 ALA 200 HB3 -0.10 -0.00 0.06 -0.04 1.41 1.33 1sliA1 ASN 201 H -0.19 0.01 -0.37 -0.55 8.53 7.43 1sliA1 ASN 201 HA -0.08 0.24 0.87 -0.75 4.76 5.03 1sliA1 ASN 201 HB2 -0.08 -0.05 0.00 -0.04 2.88 2.71 1sliA1 ASN 201 HB3 -0.05 0.03 0.08 -0.04 2.79 2.81 1sliA1 ASN 201 HD21 -0.05 0.01 -0.07 -0.04 7.03 6.88 1sliA1 ASN 201 HD22 -0.07 -0.05 -0.06 -0.04 7.74 7.53 1sliA1 LYS 202 H -0.33 0.26 -0.31 -0.55 8.42 7.49 1sliA1 LYS 202 HA -0.17 -0.03 0.34 -0.75 4.32 3.71 1sliA1 LYS 202 HB2 -0.01 0.01 -0.18 -0.04 1.87 1.65 1sliA1 LYS 202 HB3 0.09 0.25 0.26 -0.04 1.79 2.35 1sliA1 LYS 202 HG2 0.06 -0.08 0.11 -0.04 1.46 1.51 1sliA1 LYS 202 HG3 -0.13 0.19 0.03 -0.04 1.46 1.51 1sliA1 LYS 202 HD2 -0.00 -0.03 0.07 -0.04 1.69 1.69 1sliA1 LYS 202 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.55 1sliA1 LYS 202 HE2 0.02 -0.07 0.04 -0.04 2.99 2.94 1sliA1 LYS 202 HE3 0.06 0.22 0.26 -0.04 2.99 3.50 1sliA1 GLN 203 H -0.03 0.37 0.06 -0.55 8.47 8.33 1sliA1 GLN 203 HA 0.08 0.30 1.05 -0.75 4.36 5.04 1sliA1 GLN 203 HB2 -0.00 0.22 -0.34 -0.04 2.15 1.98 1sliA1 GLN 203 HB3 -0.01 -0.15 -0.11 -0.04 2.02 1.70 1sliA1 GLN 203 HG2 0.02 -0.06 -0.26 -0.04 2.40 2.06 1sliA1 GLN 203 HG3 0.00 0.06 -0.05 -0.04 2.39 2.36 1sliA1 GLN 203 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.83 1sliA1 GLN 203 HE22 -0.01 0.01 -0.09 -0.04 7.69 7.56 1sliA1 CYS 204 H 0.06 0.68 0.42 -0.55 8.50 9.11 1sliA1 CYS 204 HA 0.09 0.34 1.11 -0.75 4.58 5.37 1sliA1 CYS 204 HB2 0.06 -0.03 0.15 -0.04 2.97 3.11 1sliA1 CYS 204 HB3 0.10 -0.01 0.00 -0.04 2.97 3.03 1sliA1 ARG 205 H 0.09 0.50 0.38 -0.55 8.46 8.87 1sliA1 ARG 205 HA -0.07 0.32 1.07 -0.75 4.34 4.91 1sliA1 ARG 205 HB2 0.14 -0.07 0.07 -0.04 1.90 2.00 1sliA1 ARG 205 HB3 -0.31 0.03 0.02 -0.04 1.80 1.50 1sliA1 ARG 205 HG2 -0.08 0.11 0.12 -0.04 1.67 1.78 1sliA1 ARG 205 HG3 0.01 -0.06 -0.33 -0.04 1.67 1.25 1sliA1 ARG 205 HD2 0.07 -0.06 -0.08 -0.04 3.22 3.10 1sliA1 ARG 205 HD3 -0.07 -0.00 -0.05 -0.04 3.22 3.05 1sliA1 LEU 206 H -0.19 0.50 0.34 -0.55 8.37 8.47 1sliA1 LEU 206 HA 0.08 0.31 1.14 -0.75 4.35 5.13 1sliA1 LEU 206 HB2 -0.08 -0.04 0.10 -0.04 1.64 1.58 1sliA1 LEU 206 HB3 -0.04 0.07 -0.07 -0.04 1.64 1.56 1sliA1 LEU 206 HG 0.01 -0.06 -0.20 -0.04 1.64 1.36 1sliA1 LEU 206 HD13 -0.06 -0.00 -0.23 -0.04 0.93 0.60 1sliA1 LEU 206 HD23 0.02 0.03 -0.04 -0.04 0.89 0.86 1sliA1 PHE 207 H 0.24 0.58 0.46 -0.55 8.34 9.07 1sliA1 PHE 207 HA 0.01 0.30 1.16 -0.75 4.62 5.34 1sliA1 PHE 207 HB2 0.01 -0.09 0.01 -0.04 3.15 3.04 1sliA1 PHE 207 HB3 0.01 0.04 -0.08 -0.04 3.06 2.99 1sliA1 PHE 207 HD2 0.00 0.11 -0.32 -0.04 7.28 7.03 1sliA1 PHE 207 HE2 -0.01 -0.01 -0.15 -0.04 7.38 7.17 1sliA1 PHE 207 HZ -0.01 -0.07 -0.10 -0.04 7.32 7.10 1sliA1 ALA 208 H 0.14 0.59 0.30 -0.55 8.40 8.89 1sliA1 ALA 208 HA 0.12 0.18 0.82 -0.75 4.34 4.71 1sliA1 ALA 208 HB3 0.09 0.03 0.03 -0.04 1.41 1.52 1sliA1 ASN 209 H 0.08 0.58 0.41 -0.55 8.53 9.06 1sliA1 ASN 209 HA 0.03 0.28 0.47 -0.75 4.76 4.78 1sliA1 ASN 209 HB2 0.05 0.09 -0.03 -0.04 2.88 2.95 1sliA1 ASN 209 HB3 0.02 0.12 0.38 -0.04 2.79 3.27 1sliA1 ASN 209 HD21 0.13 -0.14 0.13 -0.04 7.03 7.11 1sliA1 ASN 209 HD22 0.11 0.10 0.08 -0.04 7.74 7.99 1sliA1 GLY 210 H 0.05 -0.08 -0.43 -0.55 8.43 7.43 1sliA1 GLY 210 HA2 0.03 0.12 0.32 -0.51 4.01 3.97 1sliA1 GLY 210 HA3 0.00 0.16 0.62 -0.51 4.01 4.29 1sliA1 GLU 211 H 0.08 0.39 -0.17 -0.55 8.60 8.36 1sliA1 GLU 211 HA 0.05 0.16 1.01 -0.75 4.29 4.77 1sliA1 GLU 211 HB2 0.03 0.10 0.07 -0.04 2.09 2.26 1sliA1 GLU 211 HB3 0.01 0.03 -0.08 -0.04 1.99 1.91 1sliA1 GLU 211 HG2 0.02 0.07 -0.26 -0.04 2.34 2.13 1sliA1 GLU 211 HG3 0.02 0.09 -0.02 -0.04 2.34 2.38 1sliA1 LEU 212 H 0.02 0.20 0.14 -0.55 8.37 8.18 1sliA1 LEU 212 HA -0.50 0.08 0.73 -0.75 4.35 3.90 1sliA1 LEU 212 HB2 -0.03 -0.06 0.06 -0.04 1.64 1.57 1sliA1 LEU 212 HB3 -0.05 0.02 0.18 -0.04 1.64 1.75 1sliA1 LEU 212 HG -0.18 0.04 -0.25 -0.04 1.64 1.21 1sliA1 LEU 212 HD13 -0.72 0.03 0.00 -0.04 0.93 0.20 1sliA1 LEU 212 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.73 1sliA1 LEU 213 H -0.26 0.60 0.36 -0.55 8.37 8.53 1sliA1 LEU 213 HA -0.06 0.20 0.78 -0.75 4.35 4.52 1sliA1 LEU 213 HB2 -0.08 -0.09 -0.04 -0.04 1.64 1.40 1sliA1 LEU 213 HB3 -0.04 0.02 -0.04 -0.04 1.64 1.55 1sliA1 LEU 213 HG -0.03 0.01 -0.10 -0.04 1.64 1.48 1sliA1 LEU 213 HD13 0.01 -0.02 -0.20 -0.04 0.93 0.68 1sliA1 LEU 213 HD23 0.00 0.05 -0.08 -0.04 0.89 0.82 1sliA1 ALA 214 H -0.18 0.22 0.26 -0.55 8.40 8.15 1sliA1 ALA 214 HA -0.06 0.16 0.60 -0.75 4.34 4.28 1sliA1 ALA 214 HB3 -0.04 0.03 -0.08 -0.04 1.41 1.28 1sliA1 THR 215 H -0.05 0.27 0.22 -0.55 8.28 8.18 1sliA1 THR 215 HA -0.05 0.30 1.11 -0.75 4.39 5.00 1sliA1 THR 215 HB -0.04 -0.01 0.08 -0.04 4.32 4.31 1sliA1 THR 215 HG23 -0.02 -0.00 -0.10 -0.04 1.22 1.05 1sliA1 LEU 216 H -0.01 0.66 0.37 -0.55 8.37 8.85 1sliA1 LEU 216 HA -0.03 0.15 0.96 -0.75 4.35 4.68 1sliA1 LEU 216 HB2 -0.01 0.02 -0.02 -0.04 1.64 1.60 1sliA1 LEU 216 HB3 0.00 -0.08 0.14 -0.04 1.64 1.67 1sliA1 LEU 216 HG -0.11 0.02 -0.28 -0.04 1.64 1.23 1sliA1 LEU 216 HD13 -0.07 0.01 0.13 -0.04 0.93 0.96 1sliA1 LEU 216 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.69 1sliA1 ASP 217 H -0.04 0.20 0.19 -0.55 8.40 8.20 1sliA1 ASP 217 HA -0.00 0.31 1.07 -0.75 4.63 5.25 1sliA1 ASP 217 HB2 -0.03 -0.06 0.15 -0.04 2.71 2.73 1sliA1 ASP 217 HB3 -0.02 0.07 0.06 -0.04 2.70 2.78 1sliA1 LYS 218 H 0.02 0.65 0.21 -0.55 8.42 8.74 1sliA1 LYS 218 HA -0.09 0.09 0.81 -0.75 4.32 4.37 1sliA1 LYS 218 HB2 -0.08 -0.00 -0.09 -0.04 1.87 1.65 1sliA1 LYS 218 HB3 -0.16 0.05 -0.19 -0.04 1.79 1.45 1sliA1 LYS 218 HG2 -0.33 -0.03 -0.47 -0.04 1.46 0.59 1sliA1 LYS 218 HG3 -1.09 -0.02 -0.10 -0.04 1.46 0.21 1sliA1 LYS 218 HD2 -0.48 -0.02 0.04 -0.04 1.69 1.19 1sliA1 LYS 218 HD3 -0.25 0.10 0.17 -0.04 1.68 1.65 1sliA1 LYS 218 HE2 -0.35 0.00 0.03 -0.04 2.99 2.63 1sliA1 LYS 218 HE3 -1.19 -0.04 0.02 -0.04 2.99 1.74 1sliA1 ASP 219 H -0.01 0.13 0.10 -0.55 8.40 8.07 1sliA1 ASP 219 HA 0.03 0.13 0.47 -0.75 4.63 4.51 1sliA1 ASP 219 HB2 0.02 -0.03 0.12 -0.04 2.71 2.78 1sliA1 ASP 219 HB3 0.03 0.03 0.04 -0.04 2.70 2.75 1sliA1 ALA 220 H 0.06 0.05 -0.18 -0.55 8.40 7.79 1sliA1 ALA 220 HA 0.09 0.16 0.74 -0.75 4.34 4.58 1sliA1 ALA 220 HB3 0.11 0.00 0.08 -0.04 1.41 1.57 1sliA1 PHE 221 H 0.21 0.27 -0.09 -0.55 8.34 8.17 1sliA1 PHE 221 HA 0.07 0.01 0.44 -0.75 4.62 4.39 1sliA1 PHE 221 HB2 0.00 0.09 0.10 -0.04 3.15 3.30 1sliA1 PHE 221 HB3 0.00 -0.02 0.09 -0.04 3.06 3.09 1sliA1 PHE 221 HD2 -0.01 0.01 -0.18 -0.04 7.28 7.06 1sliA1 PHE 221 HE2 -0.06 0.14 -0.15 -0.04 7.38 7.26 1sliA1 PHE 221 HZ -0.26 -0.15 -0.33 -0.04 7.32 6.55 1sliA1 LYS 222 H -0.60 0.17 0.15 -0.55 8.42 7.59 1sliA1 LYS 222 HA -0.26 0.18 0.78 -0.75 4.32 4.27 1sliA1 LYS 222 HB2 -0.85 -0.07 -0.06 -0.04 1.87 0.85 1sliA1 LYS 222 HB3 -1.06 0.02 -0.03 -0.04 1.79 0.67 1sliA1 LYS 222 HG2 -0.24 0.17 -0.43 -0.04 1.46 0.91 1sliA1 LYS 222 HG3 -1.17 -0.04 -0.13 -0.04 1.46 0.08 1sliA1 LYS 222 HD2 -0.40 -0.01 -0.06 -0.04 1.69 1.17 1sliA1 LYS 222 HD3 -0.18 0.16 -0.09 -0.04 1.68 1.52 1sliA1 LYS 222 HE2 -0.02 -0.03 -0.17 -0.04 2.99 2.72 1sliA1 LYS 222 HE3 -0.05 0.03 -0.08 -0.04 2.99 2.85 1sliA1 PHE 223 H -0.13 0.19 0.07 -0.55 8.34 7.92 1sliA1 PHE 223 HA -0.26 0.11 0.31 -0.75 4.62 4.02 1sliA1 PHE 223 HB2 -0.17 0.13 -0.34 -0.04 3.15 2.73 1sliA1 PHE 223 HB3 -0.04 0.08 -0.15 -0.04 3.06 2.91 1sliA1 PHE 223 HD2 -0.14 0.09 -0.23 -0.04 7.28 6.96 1sliA1 PHE 223 HE2 -0.32 0.03 -0.17 -0.04 7.38 6.88 1sliA1 PHE 223 HZ -0.39 -0.02 -0.18 -0.04 7.32 6.69 1sliA1 ILE 224 H -1.14 0.18 0.04 -0.55 8.25 6.78 1sliA1 ILE 224 HA -0.22 0.01 0.32 -0.75 4.18 3.53 1sliA1 ILE 224 HB -0.25 0.09 0.10 -0.04 1.89 1.79 1sliA1 ILE 224 HG12 -0.44 -0.02 0.01 -0.04 1.49 1.00 1sliA1 ILE 224 HG13 -1.76 -0.10 0.02 -0.04 1.21 -0.66 1sliA1 ILE 224 HG23 -0.06 0.07 -0.15 -0.04 0.93 0.75 1sliA1 ILE 224 HD13 -0.23 0.00 -0.02 -0.04 0.88 0.60 1sliA1 SER 225 H 0.03 0.46 -0.28 -0.55 8.46 8.11 1sliA1 SER 225 HA 0.03 0.10 0.25 -0.75 4.49 4.11 1sliA1 SER 225 HB2 0.06 -0.03 -0.01 -0.04 3.95 3.93 1sliA1 SER 225 HB3 0.08 0.26 -0.26 -0.04 3.93 3.97 1sliA1 ASP 226 H 0.02 0.35 -0.57 -0.55 8.40 7.64 1sliA1 ASP 226 HA 0.08 0.15 0.70 -0.75 4.63 4.80 1sliA1 ASP 226 HB2 -0.06 0.09 0.03 -0.04 2.71 2.73 1sliA1 ASP 226 HB3 0.17 -0.02 0.08 -0.04 2.70 2.89 1sliA1 ILE 227 H 0.06 0.52 -0.19 -0.55 8.25 8.09 1sliA1 ILE 227 HA 0.02 0.05 0.67 -0.75 4.18 4.17 1sliA1 ILE 227 HB 0.02 0.09 0.05 -0.04 1.89 2.01 1sliA1 ILE 227 HG12 0.11 0.10 -0.16 -0.04 1.49 1.50 1sliA1 ILE 227 HG13 0.13 0.02 -0.15 -0.04 1.21 1.17 1sliA1 ILE 227 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.69 1sliA1 ILE 227 HD13 0.08 -0.05 -0.17 -0.04 0.88 0.70 1sliA1 THR 228 H -0.05 0.11 0.16 -0.55 8.28 7.95 1sliA1 THR 228 HA -0.00 0.14 0.67 -0.75 4.39 4.45 1sliA1 THR 228 HB -0.05 -0.04 0.12 -0.04 4.32 4.32 1sliA1 THR 228 HG23 -0.02 -0.00 -0.07 -0.04 1.22 1.09 1sliA1 GLY 229 H -0.01 0.19 0.15 -0.55 8.43 8.22 1sliA1 GLY 229 HA2 -0.01 0.05 0.29 -0.51 4.01 3.83 1sliA1 GLY 229 HA3 -0.01 0.01 0.37 -0.51 4.01 3.87 1sliA1 VAL 230 H -0.00 0.19 -0.21 -0.55 8.24 7.66 1sliA1 VAL 230 HA -0.00 -0.05 -0.04 -0.75 4.13 3.29 1sliA1 VAL 230 HB 0.00 0.09 0.09 -0.04 2.12 2.25 1sliA1 VAL 230 HG13 -0.00 -0.03 -0.05 -0.04 0.97 0.85 1sliA1 VAL 230 HG23 0.00 0.03 -0.12 -0.04 0.95 0.82 1sliA1 ASP 231 H -0.01 0.54 0.43 -0.55 8.40 8.81 1sliA1 ASP 231 HA -0.01 0.19 0.75 -0.75 4.63 4.81 1sliA1 ASP 231 HB2 -0.02 -0.04 0.21 -0.04 2.71 2.83 1sliA1 ASP 231 HB3 -0.01 0.14 -0.09 -0.04 2.70 2.69 1sliA1 ASN 232 H -0.02 0.27 0.30 -0.55 8.53 8.54 1sliA1 ASN 232 HA -0.02 0.10 0.57 -0.75 4.76 4.65 1sliA1 ASN 232 HB2 -0.03 -0.04 0.03 -0.04 2.88 2.80 1sliA1 ASN 232 HB3 -0.03 0.10 -0.27 -0.04 2.79 2.55 1sliA1 ASN 232 HD21 -0.04 0.01 -0.35 -0.04 7.03 6.61 1sliA1 ASN 232 HD22 -0.03 -0.08 -0.09 -0.04 7.74 7.50 1sliA1 VAL 233 H -0.02 0.19 0.11 -0.55 8.24 7.98 1sliA1 VAL 233 HA -0.11 0.29 0.95 -0.75 4.13 4.51 1sliA1 VAL 233 HB 0.05 -0.12 -0.01 -0.04 2.12 2.00 1sliA1 VAL 233 HG13 0.11 0.01 -0.08 -0.04 0.97 0.97 1sliA1 VAL 233 HG23 0.04 0.01 -0.16 -0.04 0.95 0.80 1sliA1 THR 234 H -0.19 0.77 0.30 -0.55 8.28 8.62 1sliA1 THR 234 HA 0.03 0.19 1.13 -0.75 4.39 4.99 1sliA1 THR 234 HB -0.07 0.06 -0.09 -0.04 4.32 4.18 1sliA1 THR 234 HG23 0.01 0.00 -0.31 -0.04 1.22 0.88 1sliA1 LEU 235 H 0.14 0.66 0.35 -0.55 8.37 8.97 1sliA1 LEU 235 HA 0.12 0.23 0.90 -0.75 4.35 4.84 1sliA1 LEU 235 HB2 0.24 0.03 0.09 -0.04 1.64 1.97 1sliA1 LEU 235 HB3 0.14 -0.01 -0.06 -0.04 1.64 1.66 1sliA1 LEU 235 HG 0.05 0.04 0.01 -0.04 1.64 1.69 1sliA1 LEU 235 HD13 0.29 0.01 -0.03 -0.04 0.93 1.16 1sliA1 LEU 235 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.76 1sliA1 GLY 236 H -0.03 0.56 0.05 -0.55 8.43 8.46 1sliA1 GLY 236 HA2 0.04 0.13 0.34 -0.51 4.01 4.01 1sliA1 GLY 236 HA3 0.21 -0.02 0.35 -0.51 4.01 4.04 1sliA1 GLY 237 H 0.04 0.19 -0.42 -0.55 8.43 7.70 1sliA1 GLY 237 HA2 0.09 0.25 0.23 -0.51 4.01 4.06 1sliA1 GLY 237 HA3 0.04 0.05 0.20 -0.51 4.01 3.79 1sliA1 THR 238 H -0.09 0.65 0.02 -0.55 8.28 8.31 1sliA1 THR 238 HA -0.15 0.11 0.65 -0.75 4.39 4.25 1sliA1 THR 238 HB -0.34 -0.04 -0.13 -0.04 4.32 3.76 1sliA1 THR 238 HG23 -0.74 0.02 -0.35 -0.04 1.22 0.11 1sliA1 LYS 239 H -0.12 0.10 -0.15 -0.55 8.42 7.70 1sliA1 LYS 239 HA -0.11 0.38 0.55 -0.75 4.32 4.39 1sliA1 LYS 239 HB2 -0.07 -0.06 -0.07 -0.04 1.87 1.63 1sliA1 LYS 239 HB3 -0.06 -0.03 -0.16 -0.04 1.79 1.50 1sliA1 LYS 239 HG2 -0.06 0.10 -0.30 -0.04 1.46 1.16 1sliA1 LYS 239 HG3 -0.06 -0.06 -0.24 -0.04 1.46 1.06 1sliA1 LYS 239 HD2 -0.04 -0.06 -0.16 -0.04 1.69 1.38 1sliA1 LYS 239 HD3 -0.04 0.02 -0.16 -0.04 1.68 1.46 1sliA1 LYS 239 HE2 -0.04 0.09 -0.19 -0.04 2.99 2.82 1sliA1 LYS 239 HE3 -0.03 -0.05 -0.19 -0.04 2.99 2.68 1sliA1 ARG 240 H -0.12 0.70 0.18 -0.55 8.46 8.66 1sliA1 ARG 240 HA -0.06 0.19 0.70 -0.75 4.34 4.41 1sliA1 ARG 240 HB2 -0.16 -0.02 0.05 -0.04 1.90 1.73 1sliA1 ARG 240 HB3 -0.09 -0.06 0.00 -0.04 1.80 1.61 1sliA1 ARG 240 HG2 -0.19 0.15 -0.27 -0.04 1.67 1.32 1sliA1 ARG 240 HG3 -0.32 0.08 -0.50 -0.04 1.67 0.89 1sliA1 ARG 240 HD2 -0.58 -0.05 -0.16 -0.04 3.22 2.39 1sliA1 ARG 240 HD3 -0.34 -0.07 -0.09 -0.04 3.22 2.68 1sliA1 GLN 241 H -0.04 0.27 -0.15 -0.55 8.47 8.00 1sliA1 GLN 241 HA -0.03 0.07 0.03 -0.75 4.36 3.68 1sliA1 GLN 241 HB2 -0.05 0.14 -0.09 -0.04 2.15 2.11 1sliA1 GLN 241 HB3 -0.03 -0.02 0.14 -0.04 2.02 2.06 1sliA1 GLN 241 HG2 -0.03 0.03 0.05 -0.04 2.40 2.41 1sliA1 GLN 241 HG3 -0.04 -0.02 -0.16 -0.04 2.39 2.13 1sliA1 GLN 241 HE21 -0.03 0.04 -0.01 -0.04 6.97 6.93 1sliA1 GLN 241 HE22 -0.04 0.05 -0.07 -0.04 7.69 7.59 1sliA1 GLY 242 H -0.04 0.33 -0.16 -0.55 8.43 8.01 1sliA1 GLY 242 HA2 -0.04 -0.04 0.20 -0.51 4.01 3.63 1sliA1 GLY 242 HA3 -0.03 0.05 0.33 -0.51 4.01 3.84 1sliA1 LYS 243 H -0.07 0.40 -0.54 -0.55 8.42 7.66 1sliA1 LYS 243 HA -0.05 0.19 0.82 -0.75 4.32 4.53 1sliA1 LYS 243 HB2 -0.08 0.07 -0.05 -0.04 1.87 1.76 1sliA1 LYS 243 HB3 -0.07 -0.00 -0.06 -0.04 1.79 1.62 1sliA1 LYS 243 HG2 -0.05 0.16 -0.14 -0.04 1.46 1.39 1sliA1 LYS 243 HG3 -0.05 -0.05 -0.04 -0.04 1.46 1.27 1sliA1 LYS 243 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 1sliA1 LYS 243 HD3 -0.04 0.08 -0.12 -0.04 1.68 1.56 1sliA1 LYS 243 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 1sliA1 LYS 243 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1sliA1 ILE 244 H -0.05 0.22 0.06 -0.55 8.25 7.93 1sliA1 ILE 244 HA -0.08 0.04 0.43 -0.75 4.18 3.83 1sliA1 ILE 244 HB -0.03 0.09 0.13 -0.04 1.89 2.05 1sliA1 ILE 244 HG12 -0.03 -0.07 -0.11 -0.04 1.49 1.24 1sliA1 ILE 244 HG13 -0.00 0.21 -0.23 -0.04 1.21 1.15 1sliA1 ILE 244 HG23 0.00 -0.05 -0.37 -0.04 0.93 0.47 1sliA1 ILE 244 HD13 -0.02 -0.03 -0.32 -0.04 0.88 0.46 1sliA1 ALA 245 H -0.19 0.71 0.20 -0.55 8.40 8.57 1sliA1 ALA 245 HA -0.22 0.13 0.75 -0.75 4.34 4.25 1sliA1 ALA 245 HB3 -0.60 0.01 0.01 -0.04 1.41 0.79 1sliA1 TYR 246 H -0.24 0.11 0.08 -0.55 8.29 7.69 1sliA1 TYR 246 HA -0.02 0.14 0.27 -0.75 4.56 4.20 1sliA1 TYR 246 HB2 -0.06 0.00 -0.04 -0.04 3.06 2.93 1sliA1 TYR 246 HB3 0.01 -0.06 -0.22 -0.04 2.98 2.68 1sliA1 TYR 246 HD2 -0.28 0.01 -0.16 -0.04 7.15 6.68 1sliA1 TYR 246 HE2 -0.33 0.03 -0.14 -0.04 6.85 6.36 1sliA1 PRO 247 HA 0.10 0.19 0.46 -0.51 4.44 4.69 1sliA1 PRO 247 HB2 0.03 -0.06 0.02 -0.04 2.28 2.24 1sliA1 PRO 247 HB3 0.03 -0.02 0.06 -0.04 2.02 2.05 1sliA1 PRO 247 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 1sliA1 PRO 247 HG3 -0.01 0.27 -0.11 -0.04 2.03 2.14 1sliA1 PRO 247 HD2 0.06 0.07 0.10 -0.04 3.68 3.87 1sliA1 PRO 247 HD3 0.02 -0.10 0.10 -0.04 3.65 3.63 1sliA1 PHE 248 H 0.24 0.66 0.28 -0.55 8.34 8.96 1sliA1 PHE 248 HA 0.03 0.05 0.48 -0.75 4.62 4.43 1sliA1 PHE 248 HB2 0.03 0.12 -0.15 -0.04 3.15 3.11 1sliA1 PHE 248 HB3 0.04 0.01 0.12 -0.04 3.06 3.20 1sliA1 PHE 248 HD2 0.01 0.01 -0.23 -0.04 7.28 7.04 1sliA1 PHE 248 HE2 0.07 -0.01 -0.35 -0.04 7.38 7.05 1sliA1 PHE 248 HZ 0.15 0.02 -0.30 -0.04 7.32 7.15 1sliA1 GLY 249 H -0.96 0.25 0.13 -0.55 8.43 7.30 1sliA1 GLY 249 HA2 -0.26 0.29 0.58 -0.51 4.01 4.11 1sliA1 GLY 249 HA3 -0.26 -0.04 0.34 -0.51 4.01 3.54 1sliA1 GLY 250 H -0.22 0.63 0.27 -0.55 8.43 8.56 1sliA1 GLY 250 HA2 -0.15 0.03 0.36 -0.51 4.01 3.74 1sliA1 GLY 250 HA3 -0.32 0.25 1.04 -0.51 4.01 4.46 1sliA1 THR 251 H 0.19 0.65 0.34 -0.55 8.28 8.92 1sliA1 THR 251 HA 0.21 0.27 1.12 -0.75 4.39 5.23 1sliA1 THR 251 HB 0.07 -0.03 0.06 -0.04 4.32 4.37 1sliA1 THR 251 HG23 0.25 -0.01 -0.44 -0.04 1.22 0.98 1sliA1 ILE 252 H 0.17 0.79 0.22 -0.55 8.25 8.88 1sliA1 ILE 252 HA 0.20 0.14 0.91 -0.75 4.18 4.68 1sliA1 ILE 252 HB 0.03 -0.04 0.14 -0.04 1.89 1.97 1sliA1 ILE 252 HG12 0.06 0.00 -0.11 -0.04 1.49 1.40 1sliA1 ILE 252 HG13 -0.03 -0.01 -0.05 -0.04 1.21 1.08 1sliA1 ILE 252 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 1sliA1 ILE 252 HD13 -0.29 0.01 -0.08 -0.04 0.88 0.48 1sliA1 GLY 253 H 0.37 0.45 0.19 -0.55 8.43 8.89 1sliA1 GLY 253 HA2 0.13 -0.02 0.50 -0.51 4.01 4.11 1sliA1 GLY 253 HA3 0.06 0.04 0.29 -0.51 4.01 3.89 1sliA1 ASP 254 H 0.08 0.40 0.19 -0.55 8.40 8.52 1sliA1 ASP 254 HA 0.01 0.28 0.78 -0.75 4.63 4.95 1sliA1 ASP 254 HB2 -0.02 0.11 -0.10 -0.04 2.71 2.66 1sliA1 ASP 254 HB3 -0.01 -0.08 -0.03 -0.04 2.70 2.54 1sliA1 ILE 255 H -0.01 0.57 0.37 -0.55 8.25 8.63 1sliA1 ILE 255 HA -0.02 0.32 0.97 -0.75 4.18 4.70 1sliA1 ILE 255 HB -0.01 0.01 0.01 -0.04 1.89 1.85 1sliA1 ILE 255 HG12 -0.17 -0.01 -0.33 -0.04 1.49 0.95 1sliA1 ILE 255 HG13 -0.16 0.06 -0.00 -0.04 1.21 1.07 1sliA1 ILE 255 HG23 0.01 -0.01 -0.01 -0.04 0.93 0.87 1sliA1 ILE 255 HD13 -0.36 -0.01 -0.13 -0.04 0.88 0.34 1sliA1 LYS 256 H -0.05 0.66 0.36 -0.55 8.42 8.84 1sliA1 LYS 256 HA -0.15 0.25 1.02 -0.75 4.32 4.69 1sliA1 LYS 256 HB2 0.02 -0.01 0.14 -0.04 1.87 1.98 1sliA1 LYS 256 HB3 -0.38 -0.02 0.03 -0.04 1.79 1.38 1sliA1 LYS 256 HG2 -0.11 0.04 0.08 -0.04 1.46 1.44 1sliA1 LYS 256 HG3 -0.03 -0.04 -0.29 -0.04 1.46 1.06 1sliA1 LYS 256 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.57 1sliA1 LYS 256 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 1sliA1 LYS 256 HE2 0.03 0.00 -0.11 -0.04 2.99 2.87 1sliA1 LYS 256 HE3 0.13 -0.03 -0.06 -0.04 2.99 2.99 1sliA1 VAL 257 H -0.20 0.62 0.33 -0.55 8.24 8.45 1sliA1 VAL 257 HA -0.05 0.31 1.17 -0.75 4.13 4.81 1sliA1 VAL 257 HB -0.02 -0.13 0.18 -0.04 2.12 2.11 1sliA1 VAL 257 HG13 0.08 0.02 -0.05 -0.04 0.97 0.99 1sliA1 VAL 257 HG23 -0.20 0.01 -0.15 -0.04 0.95 0.56 1sliA1 TYR 258 H 0.20 0.80 0.40 -0.55 8.29 9.14 1sliA1 TYR 258 HA -0.00 0.21 0.96 -0.75 4.56 4.98 1sliA1 TYR 258 HB2 -0.02 0.05 0.16 -0.04 3.06 3.21 1sliA1 TYR 258 HB3 -0.02 -0.14 0.03 -0.04 2.98 2.81 1sliA1 TYR 258 HD2 -0.03 0.03 -0.15 -0.04 7.15 6.96 1sliA1 TYR 258 HE2 -0.03 0.02 -0.10 -0.04 6.85 6.70 1sliA1 SER 259 H 0.09 0.53 0.36 -0.55 8.46 8.90 1sliA1 SER 259 HA 0.09 0.16 0.60 -0.75 4.49 4.58 1sliA1 SER 259 HB2 0.03 0.02 0.08 -0.04 3.95 4.04 1sliA1 SER 259 HB3 0.03 0.06 0.11 -0.04 3.93 4.09 1sliA1 ASN 260 H 0.09 -0.05 -0.02 -0.55 8.53 8.01 1sliA1 ASN 260 HA -0.01 0.20 0.71 -0.75 4.76 4.91 1sliA1 ASN 260 HB2 -0.04 0.05 -0.03 -0.04 2.88 2.82 1sliA1 ASN 260 HB3 -0.00 0.03 0.02 -0.04 2.79 2.80 1sliA1 ASN 260 HD21 -0.09 -0.01 -0.14 -0.04 7.03 6.74 1sliA1 ASN 260 HD22 -0.08 0.08 -0.28 -0.04 7.74 7.42 1sliA1 ALA 261 H -0.06 0.15 0.08 -0.55 8.40 8.02 1sliA1 ALA 261 HA -0.07 0.13 0.57 -0.75 4.34 4.22 1sliA1 ALA 261 HB3 -0.08 0.02 0.05 -0.04 1.41 1.36 1sliA1 LEU 262 H -0.15 0.15 0.02 -0.55 8.37 7.85 1sliA1 LEU 262 HA -0.16 0.06 0.42 -0.75 4.35 3.91 1sliA1 LEU 262 HB2 -0.24 0.03 -0.06 -0.04 1.64 1.33 1sliA1 LEU 262 HB3 -0.24 -0.04 0.01 -0.04 1.64 1.33 1sliA1 LEU 262 HG -0.45 0.04 -0.04 -0.04 1.64 1.15 1sliA1 LEU 262 HD13 -0.68 0.01 -0.11 -0.04 0.93 0.11 1sliA1 LEU 262 HD23 -0.44 -0.01 -0.14 -0.04 0.89 0.26 1sliA1 SER 263 H -0.12 0.08 0.11 -0.55 8.46 7.97 1sliA1 SER 263 HA -0.06 0.21 0.49 -0.75 4.49 4.38 1sliA1 SER 263 HB2 -0.04 0.01 0.10 -0.04 3.95 3.97 1sliA1 SER 263 HB3 -0.06 0.13 0.10 -0.04 3.93 4.05 1sliA1 ASP 264 H -0.00 0.22 0.12 -0.55 8.40 8.19 1sliA1 ASP 264 HA -0.04 0.12 0.25 -0.75 4.63 4.20 1sliA1 ASP 264 HB2 0.07 -0.02 0.09 -0.04 2.71 2.80 1sliA1 ASP 264 HB3 0.22 0.08 -0.01 -0.04 2.70 2.94 1sliA1 GLU 265 H -0.03 0.07 -0.20 -0.55 8.60 7.89 1sliA1 GLU 265 HA -0.02 0.14 0.32 -0.75 4.29 3.98 1sliA1 GLU 265 HB2 -0.04 -0.05 0.02 -0.04 2.09 1.98 1sliA1 GLU 265 HB3 -0.03 0.09 -0.00 -0.04 1.99 2.01 1sliA1 GLU 265 HG2 -0.01 0.09 0.00 -0.04 2.34 2.38 1sliA1 GLU 265 HG3 0.00 0.03 -0.00 -0.04 2.34 2.33 1sliA1 GLU 266 H -0.10 0.04 -0.31 -0.55 8.60 7.68 1sliA1 GLU 266 HA -0.10 0.08 0.30 -0.75 4.29 3.82 1sliA1 GLU 266 HB2 -0.17 0.13 0.03 -0.04 2.09 2.04 1sliA1 GLU 266 HB3 -0.15 0.03 -0.06 -0.04 1.99 1.77 1sliA1 GLU 266 HG2 -0.09 0.07 0.00 -0.04 2.34 2.29 1sliA1 GLU 266 HG3 -0.09 -0.08 0.04 -0.04 2.34 2.16 1sliA1 LEU 267 H -0.29 0.42 -0.37 -0.55 8.37 7.58 1sliA1 LEU 267 HA -0.28 0.02 0.41 -0.75 4.35 3.75 1sliA1 LEU 267 HB2 -1.28 0.09 -0.05 -0.04 1.64 0.35 1sliA1 LEU 267 HB3 -1.08 -0.02 -0.12 -0.04 1.64 0.38 1sliA1 LEU 267 HG -0.37 0.08 -0.23 -0.04 1.64 1.08 1sliA1 LEU 267 HD13 -0.37 -0.01 -0.24 -0.04 0.93 0.27 1sliA1 LEU 267 HD23 -0.24 -0.01 -0.18 -0.04 0.89 0.42 1sliA1 ILE 268 H -0.17 0.55 -0.15 -0.55 8.25 7.92 1sliA1 ILE 268 HA 0.05 -0.01 0.20 -0.75 4.18 3.67 1sliA1 ILE 268 HB -0.01 0.04 0.13 -0.04 1.89 2.01 1sliA1 ILE 268 HG12 0.13 0.15 -0.04 -0.04 1.49 1.69 1sliA1 ILE 268 HG13 0.09 -0.05 -0.08 -0.04 1.21 1.13 1sliA1 ILE 268 HG23 0.01 0.07 -0.12 -0.04 0.93 0.85 1sliA1 ILE 268 HD13 0.23 0.03 -0.23 -0.04 0.88 0.88 1sliA1 GLN 269 H -0.07 0.47 -0.21 -0.55 8.47 8.10 1sliA1 GLN 269 HA -0.04 0.07 0.31 -0.75 4.36 3.95 1sliA1 GLN 269 HB2 -0.05 -0.00 0.06 -0.04 2.15 2.12 1sliA1 GLN 269 HB3 -0.07 0.08 0.13 -0.04 2.02 2.12 1sliA1 GLN 269 HG2 -0.04 -0.06 -0.07 -0.04 2.40 2.19 1sliA1 GLN 269 HG3 -0.04 0.02 -0.28 -0.04 2.39 2.04 1sliA1 GLN 269 HE21 -0.03 0.01 -0.05 -0.04 6.97 6.86 1sliA1 GLN 269 HE22 -0.03 -0.01 -0.09 -0.04 7.69 7.52 1sliA1 ALA 270 H -0.09 0.57 -0.10 -0.55 8.40 8.23 1sliA1 ALA 270 HA -0.04 0.03 0.35 -0.75 4.34 3.93 1sliA1 ALA 270 HB3 -0.07 -0.02 0.01 -0.04 1.41 1.29 1sliA1 THR 271 H -0.06 0.62 -0.19 -0.55 8.28 8.11 1sliA1 THR 271 HA 0.01 0.06 0.55 -0.75 4.39 4.25 1sliA1 THR 271 HB 0.06 0.06 0.07 -0.04 4.32 4.48 1sliA1 THR 271 HG23 0.03 -0.01 -0.29 -0.04 1.22 0.91 1sliA1 GLY 272 H -0.02 0.45 -0.36 -0.55 8.43 7.96 1sliA1 GLY 272 HA2 -0.02 0.08 -0.09 -0.51 4.01 3.46 1sliA1 GLY 272 HA3 -0.03 0.09 0.26 -0.51 4.01 3.83 1sliA1 VAL 273 H -0.03 0.18 -0.85 -0.55 8.24 6.99 1sliA1 VAL 273 HA -0.05 0.04 0.38 -0.75 4.13 3.74 1sliA1 VAL 273 HB -0.03 0.01 -0.02 -0.04 2.12 2.05 1sliA1 VAL 273 HG13 -0.04 -0.03 -0.01 -0.04 0.97 0.85 1sliA1 VAL 273 HG23 -0.03 0.01 0.01 -0.04 0.95 0.89 1sliA1 THR 274 H -0.04 0.33 -0.25 -0.55 8.28 7.77 1sliA1 THR 274 HA -0.17 0.18 0.99 -0.75 4.39 4.63 1sliA1 THR 274 HB 0.10 0.17 0.09 -0.04 4.32 4.63 1sliA1 THR 274 HG23 0.06 -0.04 -0.20 -0.04 1.22 0.99 1sliA1 THR 275 H -0.45 0.27 0.13 -0.55 8.28 7.68 1sliA1 THR 275 HA -0.21 0.17 0.73 -0.75 4.39 4.32 1sliA1 THR 275 HB -0.14 0.03 0.07 -0.04 4.32 4.25 1sliA1 THR 275 HG23 -0.09 0.05 -0.12 -0.04 1.22 1.02 1sliA1 TYR 276 H -0.11 0.29 0.13 -0.55 8.29 8.05 1sliA1 TYR 276 HA -0.33 0.08 0.84 -0.75 4.56 4.39 1sliA1 TYR 276 HB2 -0.35 0.01 0.03 -0.04 3.06 2.71 1sliA1 TYR 276 HB3 -1.36 -0.05 0.02 -0.04 2.98 1.56 1sliA1 TYR 276 HD2 -0.22 -0.01 -0.08 -0.04 7.15 6.80 1sliA1 TYR 276 HE2 0.03 0.04 -0.05 -0.04 6.85 6.83 1sliA1 GLY 277 H -0.11 0.05 0.14 -0.55 8.43 7.97 1sliA1 GLY 277 HA2 0.06 -0.01 0.42 -0.51 4.01 3.98 1sliA1 GLY 277 HA3 0.06 0.08 0.50 -0.51 4.01 4.14 1sliA1 GLU 278 H 0.11 0.50 0.38 -0.55 8.60 9.04 1sliA1 GLU 278 HA 0.02 0.19 0.65 -0.75 4.29 4.40 1sliA1 GLU 278 HB2 0.10 0.04 0.13 -0.04 2.09 2.31 1sliA1 GLU 278 HB3 0.09 0.04 -0.03 -0.04 1.99 2.05 1sliA1 GLU 278 HG2 0.27 -0.04 -0.03 -0.04 2.34 2.50 1sliA1 GLU 278 HG3 0.39 -0.06 -0.14 -0.04 2.34 2.48 1sliA1 ASN 279 H -0.01 0.18 0.14 -0.55 8.53 8.29 1sliA1 ASN 279 HA -0.06 0.23 0.92 -0.75 4.76 5.10 1sliA1 ASN 279 HB2 -0.03 -0.04 -0.07 -0.04 2.88 2.69 1sliA1 ASN 279 HB3 -0.01 0.17 -0.09 -0.04 2.79 2.83 1sliA1 ASN 279 HD21 -0.04 0.09 -0.04 -0.04 7.03 7.00 1sliA1 ASN 279 HD22 -0.10 -0.04 -0.03 -0.04 7.74 7.53 1sliA1 ILE 280 H -0.31 0.13 0.08 -0.55 8.25 7.60 1sliA1 ILE 280 HA -0.63 0.15 0.67 -0.75 4.18 3.62 1sliA1 ILE 280 HB -0.95 -0.07 0.02 -0.04 1.89 0.85 1sliA1 ILE 280 HG12 -2.34 0.03 -0.22 -0.04 1.49 -1.08 1sliA1 ILE 280 HG13 -0.82 0.01 -0.24 -0.04 1.21 0.12 1sliA1 ILE 280 HG23 -1.41 -0.01 -0.25 -0.04 0.93 -0.78 1sliA1 ILE 280 HD13 -1.61 -0.00 -0.18 -0.04 0.88 -0.96 1sliA1 PHE 281 H -0.41 0.08 0.09 -0.55 8.34 7.54 1sliA1 PHE 281 HA -0.41 0.14 0.66 -0.75 4.62 4.26 1sliA1 PHE 281 HB2 -1.20 -0.01 -0.05 -0.04 3.15 1.85 1sliA1 PHE 281 HB3 -1.65 0.01 -0.06 -0.04 3.06 1.31 1sliA1 PHE 281 HD2 -0.32 -0.00 -0.13 -0.04 7.28 6.79 1sliA1 PHE 281 HE2 -0.15 0.05 -0.39 -0.04 7.38 6.86 1sliA1 PHE 281 HZ -0.14 0.07 -0.51 -0.04 7.32 6.70 1sliA1 TYR 282 H -0.37 0.20 0.12 -0.55 8.29 7.68 1sliA1 TYR 282 HA 0.03 0.09 0.54 -0.75 4.56 4.46 1sliA1 TYR 282 HB2 0.00 0.04 0.04 -0.04 3.06 3.10 1sliA1 TYR 282 HB3 -0.06 0.09 -0.31 -0.04 2.98 2.66 1sliA1 TYR 282 HD2 -0.03 0.20 -0.43 -0.04 7.15 6.85 1sliA1 TYR 282 HE2 0.00 0.05 -0.19 -0.04 6.85 6.67 1sliA1 ALA 283 H 0.23 0.15 0.14 -0.55 8.40 8.37 1sliA1 ALA 283 HA 0.05 0.22 0.55 -0.75 4.34 4.40 1sliA1 ALA 283 HB3 -0.02 0.06 0.19 -0.04 1.41 1.60 1sliA1 GLY 284 H -0.01 0.18 0.21 -0.55 8.43 8.27 1sliA1 GLY 284 HA2 0.05 -0.02 0.32 -0.51 4.01 3.84 1sliA1 GLY 284 HA3 0.16 0.21 0.86 -0.51 4.01 4.73 1sliA1 ASP 285 H -0.39 0.42 0.06 -0.55 8.40 7.94 1sliA1 ASP 285 HA -0.20 0.18 0.62 -0.75 4.63 4.47 1sliA1 ASP 285 HB2 -0.29 -0.01 0.21 -0.04 2.71 2.58 1sliA1 ASP 285 HB3 -1.46 0.07 0.10 -0.04 2.70 1.36 1sliA1 VAL 286 H -0.03 0.18 0.16 -0.55 8.24 8.01 1sliA1 VAL 286 HA 0.03 0.13 0.33 -0.75 4.13 3.87 1sliA1 VAL 286 HB 0.05 0.03 0.13 -0.04 2.12 2.30 1sliA1 VAL 286 HG13 0.04 -0.00 0.07 -0.04 0.97 1.03 1sliA1 VAL 286 HG23 0.06 0.01 0.01 -0.04 0.95 0.99 1sliA1 THR 287 H 0.05 0.02 -0.49 -0.55 8.28 7.32 1sliA1 THR 287 HA 0.13 0.15 0.36 -0.75 4.39 4.27 1sliA1 THR 287 HB 0.12 0.03 -0.04 -0.04 4.32 4.39 1sliA1 THR 287 HG23 0.17 0.01 -0.10 -0.04 1.22 1.25 1sliA1 GLU 288 H 0.07 0.38 -0.28 -0.55 8.60 8.22 1sliA1 GLU 288 HA 0.07 0.03 0.14 -0.75 4.29 3.79 1sliA1 GLU 288 HB2 0.19 0.22 -0.22 -0.04 2.09 2.24 1sliA1 GLU 288 HB3 0.14 -0.12 -0.07 -0.04 1.99 1.90 1sliA1 GLU 288 HG2 0.06 -0.04 -0.06 -0.04 2.34 2.26 1sliA1 GLU 288 HG3 0.08 0.12 -0.30 -0.04 2.34 2.19 1sliA1 SER 289 H -0.03 0.02 -0.42 -0.55 8.46 7.48 1sliA1 SER 289 HA -0.22 0.26 0.76 -0.75 4.49 4.54 1sliA1 SER 289 HB2 -1.32 0.08 -0.22 -0.04 3.95 2.45 1sliA1 SER 289 HB3 -0.76 -0.06 -0.13 -0.04 3.93 2.94 1sliA1 ASN 290 H -0.26 0.28 0.19 -0.55 8.53 8.19 1sliA1 ASN 290 HA -0.28 0.02 0.67 -0.75 4.76 4.41 1sliA1 ASN 290 HB2 -0.43 0.12 0.20 -0.04 2.88 2.73 1sliA1 ASN 290 HB3 -1.09 0.03 0.02 -0.04 2.79 1.71 1sliA1 ASN 290 HD21 -0.03 -0.00 -0.26 -0.04 7.03 6.70 1sliA1 ASN 290 HD22 -0.04 0.18 -0.40 -0.04 7.74 7.43 1sliA1 TYR 291 H -0.55 0.18 -0.08 -0.55 8.29 7.29 1sliA1 TYR 291 HA -0.22 0.13 0.96 -0.75 4.56 4.67 1sliA1 TYR 291 HB2 -0.31 0.37 -0.05 -0.04 3.06 3.03 1sliA1 TYR 291 HB3 -0.20 -0.01 -0.07 -0.04 2.98 2.66 1sliA1 TYR 291 HD2 -0.15 0.25 -0.14 -0.04 7.15 7.07 1sliA1 TYR 291 HE2 0.05 0.22 -0.15 -0.04 6.85 6.92 1sliA1 PHE 292 H 0.06 0.26 0.20 -0.55 8.34 8.31 1sliA1 PHE 292 HA -0.12 0.26 0.91 -0.75 4.62 4.93 1sliA1 PHE 292 HB2 -0.04 -0.09 -0.03 -0.04 3.15 2.95 1sliA1 PHE 292 HB3 -0.12 0.07 0.00 -0.04 3.06 2.98 1sliA1 PHE 292 HD2 -0.20 0.05 -0.22 -0.04 7.28 6.87 1sliA1 PHE 292 HE2 -0.17 -0.05 -0.38 -0.04 7.38 6.74 1sliA1 PHE 292 HZ -0.13 -0.03 -0.16 -0.04 7.32 6.96 1sliA1 ARG 293 H 0.05 0.57 0.31 -0.55 8.46 8.84 1sliA1 ARG 293 HA 0.08 0.08 0.52 -0.75 4.34 4.27 1sliA1 ARG 293 HB2 -0.03 0.00 -0.08 -0.04 1.90 1.74 1sliA1 ARG 293 HB3 -0.05 -0.04 0.10 -0.04 1.80 1.77 1sliA1 ARG 293 HG2 0.07 0.30 0.11 -0.04 1.67 2.11 1sliA1 ARG 293 HG3 -0.01 0.07 -0.08 -0.04 1.67 1.60 1sliA1 ARG 293 HD2 -0.02 -0.15 0.15 -0.04 3.22 3.17 1sliA1 ARG 293 HD3 0.23 -0.00 0.08 -0.04 3.22 3.48 1sliA1 ILE 294 H 0.02 0.10 0.15 -0.55 8.25 7.97 1sliA1 ILE 294 HA 0.20 0.07 0.39 -0.75 4.18 4.08 1sliA1 ILE 294 HB 0.06 -0.05 0.27 -0.04 1.89 2.14 1sliA1 ILE 294 HG12 -0.02 -0.11 -0.41 -0.04 1.49 0.91 1sliA1 ILE 294 HG13 0.01 -0.04 0.00 -0.04 1.21 1.14 1sliA1 ILE 294 HG23 0.21 0.03 0.04 -0.04 0.93 1.17 1sliA1 ILE 294 HD13 -0.20 0.03 0.07 -0.04 0.88 0.73 1sliA1 PRO 295 HA 0.10 0.23 0.57 -0.51 4.44 4.83 1sliA1 PRO 295 HB2 0.13 0.07 -0.22 -0.04 2.28 2.23 1sliA1 PRO 295 HB3 0.11 -0.05 -0.18 -0.04 2.02 1.85 1sliA1 PRO 295 HG2 0.17 0.04 -0.24 -0.04 2.03 1.96 1sliA1 PRO 295 HG3 0.15 0.07 -0.23 -0.04 2.03 1.98 1sliA1 PRO 295 HD2 0.24 -0.02 0.05 -0.04 3.68 3.91 1sliA1 PRO 295 HD3 0.13 0.03 -0.10 -0.04 3.65 3.66 1sliA1 SER 296 H 0.12 0.48 0.33 -0.55 8.46 8.84 1sliA1 SER 296 HA 0.15 0.14 0.78 -0.75 4.49 4.80 1sliA1 SER 296 HB2 0.14 0.14 -0.14 -0.04 3.95 4.06 1sliA1 SER 296 HB3 0.16 -0.16 0.06 -0.04 3.93 3.94 1sliA1 LEU 297 H 0.16 0.31 0.11 -0.55 8.37 8.40 1sliA1 LEU 297 HA 0.14 0.24 0.86 -0.75 4.35 4.84 1sliA1 LEU 297 HB2 0.14 -0.02 -0.24 -0.04 1.64 1.49 1sliA1 LEU 297 HB3 0.19 0.05 -0.22 -0.04 1.64 1.62 1sliA1 LEU 297 HG 0.24 -0.04 -0.33 -0.04 1.64 1.46 1sliA1 LEU 297 HD13 0.08 0.02 -0.14 -0.04 0.93 0.85 1sliA1 LEU 297 HD23 0.41 -0.01 -0.33 -0.04 0.89 0.91 1sliA1 LEU 298 H 0.18 0.66 0.23 -0.55 8.37 8.90 1sliA1 LEU 298 HA 0.17 0.14 0.85 -0.75 4.35 4.76 1sliA1 LEU 298 HB2 0.20 0.08 -0.32 -0.04 1.64 1.56 1sliA1 LEU 298 HB3 0.21 -0.07 -0.07 -0.04 1.64 1.66 1sliA1 LEU 298 HG 0.17 0.03 -0.40 -0.04 1.64 1.40 1sliA1 LEU 298 HD13 0.17 0.00 0.10 -0.04 0.93 1.16 1sliA1 LEU 298 HD23 0.23 -0.02 -0.28 -0.04 0.89 0.78 1sliA1 THR 299 H 0.14 0.19 0.17 -0.55 8.28 8.23 1sliA1 THR 299 HA 0.10 0.11 0.88 -0.75 4.39 4.73 1sliA1 THR 299 HB 0.09 0.01 0.18 -0.04 4.32 4.56 1sliA1 THR 299 HG23 0.05 0.04 -0.15 -0.04 1.22 1.13 1sliA1 LEU 300 H 0.07 0.83 0.30 -0.55 8.37 9.02 1sliA1 LEU 300 HA 0.09 0.12 0.63 -0.75 4.35 4.44 1sliA1 LEU 300 HB2 0.05 -0.10 0.11 -0.04 1.64 1.66 1sliA1 LEU 300 HB3 0.06 -0.05 0.11 -0.04 1.64 1.71 1sliA1 LEU 300 HG 0.11 0.14 -0.03 -0.04 1.64 1.81 1sliA1 LEU 300 HD13 0.08 -0.00 -0.05 -0.04 0.93 0.92 1sliA1 LEU 300 HD23 0.15 0.01 -0.18 -0.04 0.89 0.82 1sliA1 SER 301 H 0.06 0.16 0.14 -0.55 8.46 8.27 1sliA1 SER 301 HA 0.04 0.15 0.35 -0.75 4.49 4.27 1sliA1 SER 301 HB2 0.03 0.06 0.12 -0.04 3.95 4.11 1sliA1 SER 301 HB3 0.05 0.01 0.14 -0.04 3.93 4.08 1sliA1 THR 302 H 0.03 -0.04 -0.44 -0.55 8.28 7.28 1sliA1 THR 302 HA 0.01 0.18 0.55 -0.75 4.39 4.38 1sliA1 THR 302 HB -0.00 0.05 0.10 -0.04 4.32 4.42 1sliA1 THR 302 HG23 0.01 0.00 -0.00 -0.04 1.22 1.19 1sliA1 GLY 303 H 0.02 0.61 -0.28 -0.55 8.43 8.23 1sliA1 GLY 303 HA2 0.01 0.07 0.27 -0.51 4.01 3.84 1sliA1 GLY 303 HA3 -0.00 0.16 0.66 -0.51 4.01 4.31 1sliA1 THR 304 H 0.00 -0.03 -0.26 -0.55 8.28 7.45 1sliA1 THR 304 HA -0.06 0.15 0.62 -0.75 4.39 4.35 1sliA1 THR 304 HB 0.02 -0.11 0.04 -0.04 4.32 4.23 1sliA1 THR 304 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.02 1sliA1 VAL 305 H -0.13 0.57 0.42 -0.55 8.24 8.55 1sliA1 VAL 305 HA 0.07 0.22 1.05 -0.75 4.13 4.71 1sliA1 VAL 305 HB -0.23 -0.13 0.11 -0.04 2.12 1.84 1sliA1 VAL 305 HG13 0.25 0.03 -0.22 -0.04 0.97 0.98 1sliA1 VAL 305 HG23 -0.02 0.02 -0.07 -0.04 0.95 0.84 1sliA1 ILE 306 H 0.15 0.78 0.35 -0.55 8.25 8.98 1sliA1 ILE 306 HA 0.06 0.20 1.15 -0.75 4.18 4.84 1sliA1 ILE 306 HB 0.14 0.05 0.05 -0.04 1.89 2.08 1sliA1 ILE 306 HG12 0.20 0.09 0.02 -0.04 1.49 1.75 1sliA1 ILE 306 HG13 0.24 -0.04 -0.12 -0.04 1.21 1.26 1sliA1 ILE 306 HG23 0.20 -0.03 -0.19 -0.04 0.93 0.88 1sliA1 ILE 306 HD13 0.39 -0.02 -0.13 -0.04 0.88 1.08 1sliA1 SER 307 H -0.23 0.57 0.40 -0.55 8.46 8.65 1sliA1 SER 307 HA 0.09 0.21 0.76 -0.75 4.49 4.80 1sliA1 SER 307 HB2 -0.12 0.08 0.10 -0.04 3.95 3.98 1sliA1 SER 307 HB3 -0.21 -0.03 -0.15 -0.04 3.93 3.50 1sliA1 ALA 308 H 0.15 0.58 0.38 -0.55 8.40 8.96 1sliA1 ALA 308 HA 0.20 0.28 0.80 -0.75 4.34 4.87 1sliA1 ALA 308 HB3 0.20 -0.02 -0.03 -0.04 1.41 1.52 1sliA1 ALA 309 H -0.16 0.47 0.29 -0.55 8.40 8.46 1sliA1 ALA 309 HA -0.01 0.37 0.53 -0.75 4.34 4.47 1sliA1 ALA 309 HB3 -0.23 0.01 -0.12 -0.04 1.41 1.03 1sliA1 ASP 310 H -0.01 0.60 0.37 -0.55 8.40 8.81 1sliA1 ASP 310 HA -0.04 0.15 0.68 -0.75 4.63 4.66 1sliA1 ASP 310 HB2 -0.03 0.00 0.14 -0.04 2.71 2.79 1sliA1 ASP 310 HB3 -0.06 0.03 -0.14 -0.04 2.70 2.49 1sliA1 ALA 311 H -0.08 0.81 0.31 -0.55 8.40 8.89 1sliA1 ALA 311 HA -0.44 0.16 0.76 -0.75 4.34 4.08 1sliA1 ALA 311 HB3 -0.22 -0.04 0.05 -0.04 1.41 1.15 1sliA1 ARG 312 H -0.39 0.36 -0.08 -0.55 8.46 7.80 1sliA1 ARG 312 HA -0.16 0.09 0.90 -0.75 4.34 4.41 1sliA1 ARG 312 HB2 -0.17 -0.11 -0.11 -0.04 1.90 1.46 1sliA1 ARG 312 HB3 -0.20 0.28 -0.03 -0.04 1.80 1.82 1sliA1 ARG 312 HG2 -0.11 -0.01 -0.17 -0.04 1.67 1.35 1sliA1 ARG 312 HG3 -0.12 -0.11 -0.27 -0.04 1.67 1.13 1sliA1 ARG 312 HD2 -0.10 -0.06 -0.19 -0.04 3.22 2.83 1sliA1 ARG 312 HD3 -0.13 0.30 -0.32 -0.04 3.22 3.03 1sliA1 TYR 313 H 0.05 0.42 0.30 -0.55 8.29 8.51 1sliA1 TYR 313 HA -0.01 -0.08 0.62 -0.75 4.56 4.34 1sliA1 TYR 313 HB2 -0.05 0.03 0.21 -0.04 3.06 3.21 1sliA1 TYR 313 HB3 0.14 0.04 0.17 -0.04 2.98 3.29 1sliA1 TYR 313 HD2 -0.00 0.20 0.02 -0.04 7.15 7.33 1sliA1 TYR 313 HE2 -0.00 0.02 -0.24 -0.04 6.85 6.59 1sliA1 GLY 314 H -0.22 0.19 0.09 -0.55 8.43 7.94 1sliA1 GLY 314 HA2 -0.85 0.13 0.65 -0.51 4.01 3.42 1sliA1 GLY 314 HA3 -0.88 -0.11 0.42 -0.51 4.01 2.93 1sliA1 GLY 315 H -0.43 0.34 -0.23 -0.55 8.43 7.57 1sliA1 GLY 315 HA2 -1.35 0.01 0.32 -0.51 4.01 2.48 1sliA1 GLY 315 HA3 -1.37 0.17 0.63 -0.51 4.01 2.92 1sliA1 THR 316 H -0.09 0.08 0.14 -0.55 8.28 7.85 1sliA1 THR 316 HA -0.24 0.20 0.58 -0.75 4.39 4.18 1sliA1 THR 316 HB -0.09 0.04 0.16 -0.04 4.32 4.39 1sliA1 THR 316 HG23 -0.19 0.00 -0.00 -0.04 1.22 0.99 1sliA1 HIS 317 H -0.41 0.15 -0.42 -0.55 8.41 7.19 1sliA1 HIS 317 HA -0.13 -0.01 0.35 -0.75 4.63 4.09 1sliA1 HIS 317 HB2 -0.25 -0.01 0.01 -0.04 3.26 2.97 1sliA1 HIS 317 HB3 -0.14 0.17 -0.02 -0.04 3.20 3.17 1sliA1 HIS 317 HD2 -0.44 0.10 0.13 -0.04 6.97 6.72 1sliA1 HIS 317 HE1 0.15 0.11 0.09 -0.04 7.75 8.06 1sliA1 ASP 318 H -0.02 0.06 0.12 -0.55 8.40 8.01 1sliA1 ASP 318 HA -0.07 0.02 0.42 -0.75 4.63 4.25 1sliA1 ASP 318 HB2 -0.07 0.05 -0.02 -0.04 2.71 2.64 1sliA1 ASP 318 HB3 -0.06 -0.12 0.05 -0.04 2.70 2.53 1sliA1 SER 319 H -0.07 -0.01 0.02 -0.55 8.46 7.85 1sliA1 SER 319 HA -0.10 0.02 -0.10 -0.75 4.49 3.55 1sliA1 SER 319 HB2 -0.09 -0.15 0.01 -0.04 3.95 3.68 1sliA1 SER 319 HB3 -0.10 0.28 -0.12 -0.04 3.93 3.95 1sliA1 LYS 320 H -0.13 -0.00 -0.14 -0.55 8.42 7.59 1sliA1 LYS 320 HA -0.15 0.05 0.07 -0.75 4.32 3.53 1sliA1 LYS 320 HB2 -0.11 -0.07 -0.03 -0.04 1.87 1.61 1sliA1 LYS 320 HB3 -0.13 0.05 -0.01 -0.04 1.79 1.66 1sliA1 LYS 320 HG2 -0.14 0.08 -0.03 -0.04 1.46 1.33 1sliA1 LYS 320 HG3 -0.14 0.03 -0.05 -0.04 1.46 1.26 1sliA1 LYS 320 HD2 -0.10 0.03 -0.00 -0.04 1.69 1.58 1sliA1 LYS 320 HD3 -0.11 -0.08 -0.02 -0.04 1.68 1.43 1sliA1 LYS 320 HE2 -0.10 -0.08 -0.01 -0.04 2.99 2.76 1sliA1 LYS 320 HE3 -0.10 0.15 0.11 -0.04 2.99 3.11 1sliA1 SER 321 H -0.19 0.36 0.14 -0.55 8.46 8.23 1sliA1 SER 321 HA -0.25 -0.00 0.15 -0.75 4.49 3.63 1sliA1 SER 321 HB2 -0.16 0.42 0.03 -0.04 3.95 4.19 1sliA1 SER 321 HB3 -0.15 -0.09 -0.36 -0.04 3.93 3.30 1sliA1 LYS 322 H -0.25 0.16 0.10 -0.55 8.42 7.88 1sliA1 LYS 322 HA -0.15 0.28 0.84 -0.75 4.32 4.54 1sliA1 LYS 322 HB2 -0.37 -0.07 0.01 -0.04 1.87 1.40 1sliA1 LYS 322 HB3 -0.17 -0.08 0.21 -0.04 1.79 1.70 1sliA1 LYS 322 HG2 -0.09 0.03 0.04 -0.04 1.46 1.40 1sliA1 LYS 322 HG3 -0.04 0.03 -0.10 -0.04 1.46 1.31 1sliA1 LYS 322 HD2 -0.35 -0.08 -0.06 -0.04 1.69 1.16 1sliA1 LYS 322 HD3 -0.05 0.00 -0.27 -0.04 1.68 1.32 1sliA1 LYS 322 HE2 -0.21 0.18 -0.51 -0.04 2.99 2.41 1sliA1 LYS 322 HE3 -0.73 -0.08 -0.10 -0.04 2.99 2.04 1sliA1 ILE 323 H 0.03 0.32 0.19 -0.55 8.25 8.23 1sliA1 ILE 323 HA 0.15 0.23 0.93 -0.75 4.18 4.74 1sliA1 ILE 323 HB 0.02 0.02 0.05 -0.04 1.89 1.94 1sliA1 ILE 323 HG12 -0.07 0.03 -0.09 -0.04 1.49 1.32 1sliA1 ILE 323 HG13 -0.07 -0.19 -0.71 -0.04 1.21 0.20 1sliA1 ILE 323 HG23 -0.02 0.00 -0.10 -0.04 0.93 0.78 1sliA1 ILE 323 HD13 -0.07 0.04 -0.19 -0.04 0.88 0.62 1sliA1 ASN 324 H 0.16 0.47 0.37 -0.55 8.53 8.98 1sliA1 ASN 324 HA 0.14 0.12 0.92 -0.75 4.76 5.18 1sliA1 ASN 324 HB2 0.28 -0.01 0.08 -0.04 2.88 3.19 1sliA1 ASN 324 HB3 0.07 0.12 0.14 -0.04 2.79 3.08 1sliA1 ASN 324 HD21 -0.03 0.06 0.02 -0.04 7.03 7.05 1sliA1 ASN 324 HD22 0.24 0.05 0.00 -0.04 7.74 7.99 1sliA1 ILE 325 H -0.10 0.74 0.29 -0.55 8.25 8.62 1sliA1 ILE 325 HA -0.06 0.20 1.06 -0.75 4.18 4.62 1sliA1 ILE 325 HB -0.24 -0.11 0.11 -0.04 1.89 1.61 1sliA1 ILE 325 HG12 -0.07 -0.03 -0.26 -0.04 1.49 1.09 1sliA1 ILE 325 HG13 -0.11 0.01 -0.24 -0.04 1.21 0.83 1sliA1 ILE 325 HG23 -0.08 0.02 -0.16 -0.04 0.93 0.67 1sliA1 ILE 325 HD13 0.01 0.02 -0.39 -0.04 0.88 0.48 1sliA1 ALA 326 H -0.15 0.63 0.31 -0.55 8.40 8.64 1sliA1 ALA 326 HA 0.01 0.32 0.92 -0.75 4.34 4.83 1sliA1 ALA 326 HB3 -0.35 -0.02 0.00 -0.04 1.41 1.00 1sliA1 PHE 327 H 0.30 0.52 0.35 -0.55 8.34 8.96 1sliA1 PHE 327 HA 0.27 0.32 0.96 -0.75 4.62 5.42 1sliA1 PHE 327 HB2 0.03 0.01 -0.20 -0.04 3.15 2.95 1sliA1 PHE 327 HB3 0.13 -0.07 -0.02 -0.04 3.06 3.06 1sliA1 PHE 327 HD2 0.24 -0.00 -0.15 -0.04 7.28 7.33 1sliA1 PHE 327 HE2 0.29 0.01 -0.14 -0.04 7.38 7.50 1sliA1 PHE 327 HZ 0.22 -0.05 -0.24 -0.04 7.32 7.21 1sliA1 ALA 328 H -0.45 0.63 0.32 -0.55 8.40 8.36 1sliA1 ALA 328 HA -0.04 0.12 0.51 -0.75 4.34 4.17 1sliA1 ALA 328 HB3 -0.24 0.02 -0.13 -0.04 1.41 1.01 1sliA1 LYS 329 H 0.03 0.17 0.21 -0.55 8.42 8.28 1sliA1 LYS 329 HA 0.09 0.29 1.04 -0.75 4.32 4.99 1sliA1 LYS 329 HB2 -0.02 0.03 0.06 -0.04 1.87 1.89 1sliA1 LYS 329 HB3 -0.06 0.02 -0.10 -0.04 1.79 1.61 1sliA1 LYS 329 HG2 0.07 -0.05 0.01 -0.04 1.46 1.45 1sliA1 LYS 329 HG3 -0.01 -0.08 -0.15 -0.04 1.46 1.18 1sliA1 LYS 329 HD2 0.05 -0.07 -0.06 -0.04 1.69 1.57 1sliA1 LYS 329 HD3 0.20 0.23 0.00 -0.04 1.68 2.08 1sliA1 LYS 329 HE2 0.13 -0.01 -0.06 -0.04 2.99 3.01 1sliA1 LYS 329 HE3 0.04 -0.08 -0.06 -0.04 2.99 2.85 1sliA1 SER 330 H -0.35 0.80 0.41 -0.55 8.46 8.78 1sliA1 SER 330 HA -0.52 0.22 1.02 -0.75 4.49 4.46 1sliA1 SER 330 HB2 -2.68 0.17 -0.09 -0.04 3.95 1.31 1sliA1 SER 330 HB3 -1.30 0.01 0.15 -0.04 3.93 2.75 1sliA1 THR 331 H -0.24 0.24 0.16 -0.55 8.28 7.90 1sliA1 THR 331 HA -0.13 0.20 0.88 -0.75 4.39 4.59 1sliA1 THR 331 HB -0.07 0.06 0.16 -0.04 4.32 4.43 1sliA1 THR 331 HG23 -0.07 0.01 -0.10 -0.04 1.22 1.02 1sliA1 ASP 332 H -0.26 0.00 -0.08 -0.55 8.40 7.52 1sliA1 ASP 332 HA -0.09 0.33 0.93 -0.75 4.63 5.05 1sliA1 ASP 332 HB2 -0.08 0.08 0.18 -0.04 2.71 2.85 1sliA1 ASP 332 HB3 -0.09 0.08 -0.06 -0.04 2.70 2.59 1sliA1 GLY 333 H -0.14 0.22 -0.18 -0.55 8.43 7.79 1sliA1 GLY 333 HA2 -0.05 0.12 0.29 -0.51 4.01 3.87 1sliA1 GLY 333 HA3 -0.03 0.10 0.34 -0.51 4.01 3.91 1sliA1 GLY 334 H -0.39 -0.06 -0.18 -0.55 8.43 7.26 1sliA1 GLY 334 HA2 -0.71 0.02 0.14 -0.51 4.01 2.96 1sliA1 GLY 334 HA3 0.20 0.16 0.40 -0.51 4.01 4.26 1sliA1 ASN 335 H -0.16 0.05 -0.39 -0.55 8.53 7.48 1sliA1 ASN 335 HA 0.11 0.16 0.52 -0.75 4.76 4.79 1sliA1 ASN 335 HB2 -0.07 -0.07 0.08 -0.04 2.88 2.78 1sliA1 ASN 335 HB3 -0.01 0.00 -0.05 -0.04 2.79 2.70 1sliA1 ASN 335 HD21 -0.00 -0.06 -0.01 -0.04 7.03 6.92 1sliA1 ASN 335 HD22 -0.03 -0.00 0.05 -0.04 7.74 7.72 1sliA1 THR 336 H -0.29 -0.02 0.02 -0.55 8.28 7.45 1sliA1 THR 336 HA 0.03 0.30 0.85 -0.75 4.39 4.83 1sliA1 THR 336 HB -0.03 0.08 0.01 -0.04 4.32 4.34 1sliA1 THR 336 HG23 -0.02 0.01 -0.18 -0.04 1.22 0.99 1sliA1 TRP 337 H 0.17 0.27 0.12 -0.55 7.97 7.98 1sliA1 TRP 337 HA -0.12 0.19 0.96 -0.75 4.62 4.90 1sliA1 TRP 337 HB2 -0.19 0.10 0.02 -0.04 3.23 3.13 1sliA1 TRP 337 HB3 -0.26 0.00 -0.07 -0.04 3.23 2.87 1sliA1 TRP 337 HD1 -0.12 0.08 -0.30 -0.04 7.22 6.84 1sliA1 TRP 337 HE1 -0.28 0.24 -0.33 -0.04 10.20 9.79 1sliA1 TRP 337 HE3 -0.30 -0.04 -0.51 -0.04 7.59 6.70 1sliA1 TRP 337 HZ2 -1.19 0.04 -0.17 -0.04 7.44 6.08 1sliA1 TRP 337 HZ3 -0.24 0.06 -0.39 -0.04 7.13 6.51 1sliA1 TRP 337 HH2 -0.31 -0.01 -0.27 -0.04 7.19 6.56 1sliA1 SER 338 H 0.07 0.45 0.29 -0.55 8.46 8.72 1sliA1 SER 338 HA 0.04 0.02 0.45 -0.75 4.49 4.25 1sliA1 SER 338 HB2 0.06 0.06 0.12 -0.04 3.95 4.15 1sliA1 SER 338 HB3 0.02 0.00 0.16 -0.04 3.93 4.07 1sliA1 GLU 339 H 0.06 0.06 0.17 -0.55 8.60 8.34 1sliA1 GLU 339 HA 0.06 0.07 0.54 -0.75 4.29 4.21 1sliA1 GLU 339 HB2 0.06 -0.04 0.19 -0.04 2.09 2.25 1sliA1 GLU 339 HB3 0.07 -0.01 0.15 -0.04 1.99 2.17 1sliA1 GLU 339 HG2 0.06 0.12 0.01 -0.04 2.34 2.48 1sliA1 GLU 339 HG3 0.05 -0.04 0.11 -0.04 2.34 2.43 1sliA1 PRO 340 HA 0.18 0.28 0.62 -0.51 4.44 5.01 1sliA1 PRO 340 HB2 0.27 0.01 -0.02 -0.04 2.28 2.49 1sliA1 PRO 340 HB3 0.28 0.02 0.01 -0.04 2.02 2.29 1sliA1 PRO 340 HG2 0.08 -0.10 0.06 -0.04 2.03 2.03 1sliA1 PRO 340 HG3 0.06 -0.04 0.08 -0.04 2.03 2.09 1sliA1 PRO 340 HD2 0.03 -0.05 0.30 -0.04 3.68 3.93 1sliA1 PRO 340 HD3 -0.01 0.32 0.24 -0.04 3.65 4.16 1sliA1 THR 341 H 0.29 0.53 0.39 -0.55 8.28 8.95 1sliA1 THR 341 HA 0.13 0.19 0.81 -0.75 4.39 4.77 1sliA1 THR 341 HB 0.15 -0.08 0.04 -0.04 4.32 4.39 1sliA1 THR 341 HG23 0.19 0.04 -0.08 -0.04 1.22 1.33 1sliA1 LEU 342 H 0.05 0.17 0.00 -0.55 8.37 8.05 1sliA1 LEU 342 HA -0.01 0.36 0.91 -0.75 4.35 4.85 1sliA1 LEU 342 HB2 0.04 -0.03 0.06 -0.04 1.64 1.67 1sliA1 LEU 342 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.60 1sliA1 LEU 342 HG 0.09 -0.04 -0.07 -0.04 1.64 1.58 1sliA1 LEU 342 HD13 0.08 0.01 -0.24 -0.04 0.93 0.74 1sliA1 LEU 342 HD23 0.12 0.03 -0.04 -0.04 0.89 0.96 1sliA1 PRO 343 HA -0.40 0.04 0.31 -0.51 4.44 3.88 1sliA1 PRO 343 HB2 -0.91 0.03 -0.14 -0.04 2.28 1.21 1sliA1 PRO 343 HB3 -1.86 -0.02 -0.06 -0.04 2.02 0.04 1sliA1 PRO 343 HG2 -0.58 0.03 -0.14 -0.04 2.03 1.30 1sliA1 PRO 343 HG3 -0.36 0.01 -0.11 -0.04 2.03 1.52 1sliA1 PRO 343 HD2 -0.20 0.29 -0.03 -0.04 3.68 3.70 1sliA1 PRO 343 HD3 0.00 0.12 -0.41 -0.04 3.65 3.32 1sliA1 LEU 344 H -0.37 0.31 -0.20 -0.55 8.37 7.56 1sliA1 LEU 344 HA -0.66 0.17 0.78 -0.75 4.35 3.88 1sliA1 LEU 344 HB2 -0.55 -0.03 0.01 -0.04 1.64 1.03 1sliA1 LEU 344 HB3 -1.32 -0.03 -0.09 -0.04 1.64 0.16 1sliA1 LEU 344 HG -1.08 -0.01 -0.19 -0.04 1.64 0.32 1sliA1 LEU 344 HD13 -0.55 0.04 -0.13 -0.04 0.93 0.24 1sliA1 LEU 344 HD23 -0.39 0.00 -0.31 -0.04 0.89 0.15 1sliA1 LYS 345 H -0.35 0.32 0.09 -0.55 8.42 7.93 1sliA1 LYS 345 HA 0.02 0.07 0.64 -0.75 4.32 4.29 1sliA1 LYS 345 HB2 0.04 0.05 0.07 -0.04 1.87 1.99 1sliA1 LYS 345 HB3 -0.04 0.06 -0.21 -0.04 1.79 1.56 1sliA1 LYS 345 HG2 -0.08 0.10 -0.16 -0.04 1.46 1.29 1sliA1 LYS 345 HG3 0.00 -0.07 -0.25 -0.04 1.46 1.11 1sliA1 LYS 345 HD2 0.03 0.02 -0.10 -0.04 1.69 1.60 1sliA1 LYS 345 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1sliA1 LYS 345 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 1sliA1 LYS 345 HE3 0.04 -0.07 -0.10 -0.04 2.99 2.82 1sliA1 PHE 346 H 0.20 0.28 0.18 -0.55 8.34 8.45 1sliA1 PHE 346 HA 0.25 0.16 0.83 -0.75 4.62 5.11 1sliA1 PHE 346 HB2 0.09 0.12 -0.02 -0.04 3.15 3.30 1sliA1 PHE 346 HB3 0.18 -0.19 0.04 -0.04 3.06 3.06 1sliA1 PHE 346 HD2 0.11 -0.01 -0.16 -0.04 7.28 7.18 1sliA1 PHE 346 HE2 -0.32 0.09 -0.10 -0.04 7.38 7.00 1sliA1 PHE 346 HZ -0.53 0.01 -0.13 -0.04 7.32 6.63 1sliA1 ASP 347 H 0.48 0.12 0.12 -0.55 8.40 8.57 1sliA1 ASP 347 HA 0.08 0.37 0.94 -0.75 4.63 5.28 1sliA1 ASP 347 HB2 0.20 -0.02 0.03 -0.04 2.71 2.88 1sliA1 ASP 347 HB3 0.08 0.02 0.10 -0.04 2.70 2.86 1sliA1 ASP 348 H -0.33 0.03 0.01 -0.55 8.40 7.57 1sliA1 ASP 348 HA -0.36 0.10 0.42 -0.75 4.63 4.04 1sliA1 ASP 348 HB2 -0.36 0.04 0.10 -0.04 2.71 2.44 1sliA1 ASP 348 HB3 -2.16 -0.03 0.13 -0.04 2.70 0.60 1sliA1 TYR 349 H 0.08 0.13 -0.25 -0.55 8.29 7.71 1sliA1 TYR 349 HA 0.07 0.18 0.90 -0.75 4.56 4.95 1sliA1 TYR 349 HB2 -0.09 -0.06 0.02 -0.04 3.06 2.88 1sliA1 TYR 349 HB3 0.06 0.13 -0.08 -0.04 2.98 3.05 1sliA1 TYR 349 HD2 -0.10 -0.07 -0.34 -0.04 7.15 6.60 1sliA1 TYR 349 HE2 -0.26 0.06 -0.18 -0.04 6.85 6.43 1sliA1 ILE 350 H 0.09 0.52 0.18 -0.55 8.25 8.48 1sliA1 ILE 350 HA 0.00 0.05 0.42 -0.75 4.18 3.90 1sliA1 ILE 350 HB -0.04 0.01 0.05 -0.04 1.89 1.88 1sliA1 ILE 350 HG12 -0.03 0.18 -0.18 -0.04 1.49 1.42 1sliA1 ILE 350 HG13 -0.02 -0.03 0.05 -0.04 1.21 1.16 1sliA1 ILE 350 HG23 -0.10 -0.01 -0.05 -0.04 0.93 0.73 1sliA1 ILE 350 HD13 -0.05 -0.02 -0.04 -0.04 0.88 0.72 1sliA1 ALA 351 H -0.06 0.13 0.17 -0.55 8.40 8.09 1sliA1 ALA 351 HA -0.56 0.09 0.77 -0.75 4.34 3.88 1sliA1 ALA 351 HB3 -0.26 0.03 0.11 -0.04 1.41 1.25 1sliA1 LYS 352 H 0.16 0.27 0.19 -0.55 8.42 8.49 1sliA1 LYS 352 HA 0.09 0.10 0.66 -0.75 4.32 4.42 1sliA1 LYS 352 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 1sliA1 LYS 352 HB3 -0.03 0.00 -0.28 -0.04 1.79 1.44 1sliA1 LYS 352 HG2 -0.09 0.01 -0.13 -0.04 1.46 1.20 1sliA1 LYS 352 HG3 0.06 0.01 -0.46 -0.04 1.46 1.03 1sliA1 LYS 352 HD2 -0.10 0.02 -0.09 -0.04 1.69 1.48 1sliA1 LYS 352 HD3 -0.24 -0.06 -0.09 -0.04 1.68 1.25 1sliA1 LYS 352 HE2 -1.01 -0.04 0.01 -0.04 2.99 1.91 1sliA1 LYS 352 HE3 -0.13 -0.01 -0.07 -0.04 2.99 2.74 1sliA1 ASN 353 H 0.07 0.09 0.13 -0.55 8.53 8.28 1sliA1 ASN 353 HA 0.08 0.03 0.58 -0.75 4.76 4.70 1sliA1 ASN 353 HB2 0.04 -0.02 0.14 -0.04 2.88 3.00 1sliA1 ASN 353 HB3 0.01 -0.00 -0.07 -0.04 2.79 2.69 1sliA1 ASN 353 HD21 -0.00 -0.11 -0.31 -0.04 7.03 6.56 1sliA1 ASN 353 HD22 -0.05 0.01 -0.41 -0.04 7.74 7.25 1sliA1 ILE 354 H 0.19 0.26 0.25 -0.55 8.25 8.41 1sliA1 ILE 354 HA 0.14 0.12 0.82 -0.75 4.18 4.50 1sliA1 ILE 354 HB 0.19 0.03 -0.13 -0.04 1.89 1.93 1sliA1 ILE 354 HG12 0.39 0.04 -0.45 -0.04 1.49 1.43 1sliA1 ILE 354 HG13 0.17 -0.05 0.04 -0.04 1.21 1.32 1sliA1 ILE 354 HG23 0.62 0.03 0.03 -0.04 0.93 1.57 1sliA1 ILE 354 HD13 0.31 -0.01 -0.03 -0.04 0.88 1.11 1sliA1 ASP 355 H 0.12 0.13 0.08 -0.55 8.40 8.20 1sliA1 ASP 355 HA 0.25 0.09 0.68 -0.75 4.63 4.90 1sliA1 ASP 355 HB2 0.05 -0.05 0.17 -0.04 2.71 2.84 1sliA1 ASP 355 HB3 0.08 0.09 0.03 -0.04 2.70 2.85 1sliA1 TRP 356 H 0.55 0.16 0.19 -0.55 7.97 8.31 1sliA1 TRP 356 HA -0.03 0.09 0.55 -0.75 4.62 4.48 1sliA1 TRP 356 HB2 -0.23 -0.06 0.13 -0.04 3.23 3.02 1sliA1 TRP 356 HB3 -0.56 0.03 0.02 -0.04 3.23 2.68 1sliA1 TRP 356 HD1 -0.94 0.07 -0.04 -0.04 7.22 6.26 1sliA1 TRP 356 HE1 0.20 0.57 0.07 -0.04 10.20 11.00 1sliA1 TRP 356 HE3 0.19 0.02 -0.14 -0.04 7.59 7.63 1sliA1 TRP 356 HZ2 0.08 -0.02 -0.28 -0.04 7.44 7.17 1sliA1 TRP 356 HZ3 0.34 -0.00 -0.10 -0.04 7.13 7.34 1sliA1 TRP 356 HH2 -0.02 -0.10 -0.15 -0.04 7.19 6.87 1sliA1 PRO 357 HA -0.17 0.02 0.51 -0.51 4.44 4.28 1sliA1 PRO 357 HB2 -0.35 -0.19 -0.02 -0.04 2.28 1.68 1sliA1 PRO 357 HB3 -0.52 0.04 0.11 -0.04 2.02 1.61 1sliA1 PRO 357 HG2 -0.79 0.15 -0.14 -0.04 2.03 1.22 1sliA1 PRO 357 HG3 -1.89 0.04 0.04 -0.04 2.03 0.18 1sliA1 PRO 357 HD2 -1.83 0.12 0.17 -0.04 3.68 2.10 1sliA1 PRO 357 HD3 -1.16 0.15 0.17 -0.04 3.65 2.76 1sliA1 ARG 358 H -0.04 0.07 0.19 -0.55 8.46 8.13 1sliA1 ARG 358 HA 0.13 0.27 0.85 -0.75 4.34 4.84 1sliA1 ARG 358 HB2 0.02 -0.08 0.10 -0.04 1.90 1.90 1sliA1 ARG 358 HB3 0.04 0.03 0.16 -0.04 1.80 1.99 1sliA1 ARG 358 HG2 0.16 0.09 -0.28 -0.04 1.67 1.60 1sliA1 ARG 358 HG3 0.07 -0.05 0.06 -0.04 1.67 1.71 1sliA1 ARG 358 HD2 0.05 0.27 0.00 -0.04 3.22 3.50 1sliA1 ARG 358 HD3 0.09 0.18 0.07 -0.04 3.22 3.52 1sliA1 ASP 359 H -0.05 -0.03 -0.03 -0.55 8.40 7.74 1sliA1 ASP 359 HA -0.01 0.17 0.57 -0.75 4.63 4.62 1sliA1 ASP 359 HB2 -0.03 -0.02 0.16 -0.04 2.71 2.79 1sliA1 ASP 359 HB3 -0.05 0.09 0.15 -0.04 2.70 2.85 1sliA1 SER 360 H -0.00 0.13 0.16 -0.55 8.46 8.20 1sliA1 SER 360 HA 0.01 0.18 0.25 -0.75 4.49 4.17 1sliA1 SER 360 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 1sliA1 SER 360 HB3 0.01 0.02 0.14 -0.04 3.93 4.06 1sliA1 VAL 361 H -0.01 -0.10 -0.38 -0.55 8.24 7.21 1sliA1 VAL 361 HA 0.02 0.27 0.91 -0.75 4.13 4.57 1sliA1 VAL 361 HB -0.01 -0.11 0.10 -0.04 2.12 2.05 1sliA1 VAL 361 HG13 0.02 0.03 -0.11 -0.04 0.97 0.87 1sliA1 VAL 361 HG23 0.00 -0.00 -0.05 -0.04 0.95 0.85 1sliA1 GLY 362 H -0.05 -0.05 -0.00 -0.55 8.43 7.78 1sliA1 GLY 362 HA2 -0.02 0.13 0.38 -0.51 4.01 3.99 1sliA1 GLY 362 HA3 -0.23 -0.02 0.28 -0.51 4.01 3.53 1sliA1 LYS 363 H 0.05 0.30 -0.40 -0.55 8.42 7.82 1sliA1 LYS 363 HA 0.42 0.24 0.34 -0.75 4.32 4.57 1sliA1 LYS 363 HB2 0.14 -0.05 -0.00 -0.04 1.87 1.92 1sliA1 LYS 363 HB3 0.11 -0.03 -0.10 -0.04 1.79 1.73 1sliA1 LYS 363 HG2 0.06 -0.02 -0.25 -0.04 1.46 1.21 1sliA1 LYS 363 HG3 0.10 -0.00 -0.33 -0.04 1.46 1.18 1sliA1 LYS 363 HD2 -0.01 0.06 -0.03 -0.04 1.69 1.66 1sliA1 LYS 363 HD3 0.02 0.01 -0.22 -0.04 1.68 1.46 1sliA1 LYS 363 HE2 0.01 0.05 0.01 -0.04 2.99 3.02 1sliA1 LYS 363 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 1sliA1 ASN 364 H 0.15 0.27 -0.47 -0.55 8.53 7.92 1sliA1 ASN 364 HA 0.23 0.08 0.50 -0.75 4.76 4.80 1sliA1 ASN 364 HB2 0.07 0.11 0.06 -0.04 2.88 3.08 1sliA1 ASN 364 HB3 0.04 -0.06 0.07 -0.04 2.79 2.79 1sliA1 ASN 364 HD21 0.02 -0.01 0.08 -0.04 7.03 7.08 1sliA1 ASN 364 HD22 0.03 0.01 0.13 -0.04 7.74 7.87 1sliA1 VAL 365 H 0.27 0.36 -0.22 -0.55 8.24 8.09 1sliA1 VAL 365 HA 0.09 0.02 0.54 -0.75 4.13 4.02 1sliA1 VAL 365 HB 0.46 0.08 0.10 -0.04 2.12 2.72 1sliA1 VAL 365 HG13 0.11 -0.04 -0.07 -0.04 0.97 0.93 1sliA1 VAL 365 HG23 0.16 0.04 0.06 -0.04 0.95 1.17 1sliA1 GLN 366 H 0.01 0.17 0.20 -0.55 8.47 8.31 1sliA1 GLN 366 HA 0.15 0.16 0.77 -0.75 4.36 4.69 1sliA1 GLN 366 HB2 -0.25 0.04 0.12 -0.04 2.15 2.01 1sliA1 GLN 366 HB3 -0.82 0.05 -0.14 -0.04 2.02 1.07 1sliA1 GLN 366 HG2 -0.18 -0.13 0.01 -0.04 2.40 2.06 1sliA1 GLN 366 HG3 -0.17 0.13 -0.25 -0.04 2.39 2.06 1sliA1 GLN 366 HE21 -0.16 -0.13 -0.10 -0.04 6.97 6.54 1sliA1 GLN 366 HE22 -0.18 0.51 -0.04 -0.04 7.69 7.93 1sliA1 ILE 367 H -0.14 0.14 0.09 -0.55 8.25 7.79 1sliA1 ILE 367 HA -0.05 -0.01 0.42 -0.75 4.18 3.79 1sliA1 ILE 367 HB -0.31 -0.09 0.01 -0.04 1.89 1.46 1sliA1 ILE 367 HG12 -0.18 0.01 -0.07 -0.04 1.49 1.22 1sliA1 ILE 367 HG13 -0.12 0.06 0.03 -0.04 1.21 1.14 1sliA1 ILE 367 HG23 -0.49 -0.03 -0.27 -0.04 0.93 0.10 1sliA1 ILE 367 HD13 -0.72 -0.02 0.00 -0.04 0.88 0.10 1sliA1 GLN 368 H -0.11 0.04 0.15 -0.55 8.47 8.01 1sliA1 GLN 368 HA -0.14 0.30 0.65 -0.75 4.36 4.41 1sliA1 GLN 368 HB2 -0.07 -0.08 0.10 -0.04 2.15 2.06 1sliA1 GLN 368 HB3 -0.08 0.05 0.03 -0.04 2.02 1.97 1sliA1 GLN 368 HG2 -0.06 0.09 0.08 -0.04 2.40 2.47 1sliA1 GLN 368 HG3 -0.05 -0.03 0.05 -0.04 2.39 2.32 1sliA1 GLN 368 HE21 -0.07 -0.01 -0.04 -0.04 6.97 6.81 1sliA1 GLN 368 HE22 -0.06 0.25 -0.03 -0.04 7.69 7.81 1sliA1 GLY 369 H -0.24 0.01 0.01 -0.55 8.43 7.67 1sliA1 GLY 369 HA2 -0.20 0.34 0.86 -0.51 4.01 4.50 1sliA1 GLY 369 HA3 -0.18 0.00 0.32 -0.51 4.01 3.64 1sliA1 SER 370 H -0.54 0.18 -0.28 -0.55 8.46 7.28 1sliA1 SER 370 HA -0.56 0.09 0.83 -0.75 4.49 4.09 1sliA1 SER 370 HB2 -1.74 -0.09 -0.13 -0.04 3.95 1.95 1sliA1 SER 370 HB3 -0.61 0.07 -0.25 -0.04 3.93 3.10 1sliA1 ALA 371 H -0.26 -0.04 0.20 -0.55 8.40 7.76 1sliA1 ALA 371 HA -0.23 0.36 0.37 -0.75 4.34 4.09 1sliA1 ALA 371 HB3 -0.57 0.00 0.07 -0.04 1.41 0.87 1sliA1 SER 372 H -0.10 0.71 0.31 -0.55 8.46 8.83 1sliA1 SER 372 HA 0.20 0.09 0.60 -0.75 4.49 4.62 1sliA1 SER 372 HB2 0.00 0.05 0.08 -0.04 3.95 4.04 1sliA1 SER 372 HB3 -0.06 0.15 -0.15 -0.04 3.93 3.83 1sliA1 TYR 373 H 0.15 0.61 0.22 -0.55 8.29 8.73 1sliA1 TYR 373 HA -0.02 0.37 0.87 -0.75 4.56 5.02 1sliA1 TYR 373 HB2 -0.08 -0.03 -0.07 -0.04 3.06 2.84 1sliA1 TYR 373 HB3 -0.09 -0.01 -0.17 -0.04 2.98 2.67 1sliA1 TYR 373 HD2 -0.22 0.04 -0.30 -0.04 7.15 6.63 1sliA1 TYR 373 HE2 -0.82 0.03 -0.26 -0.04 6.85 5.76 1sliA1 ILE 374 H 0.08 0.56 0.18 -0.55 8.25 8.52 1sliA1 ILE 374 HA 0.03 0.07 0.58 -0.75 4.18 4.10 1sliA1 ILE 374 HB -0.02 0.09 -0.27 -0.04 1.89 1.66 1sliA1 ILE 374 HG12 0.00 0.05 -0.15 -0.04 1.49 1.35 1sliA1 ILE 374 HG13 -0.01 -0.01 0.06 -0.04 1.21 1.20 1sliA1 ILE 374 HG23 -0.03 -0.00 -0.14 -0.04 0.93 0.71 1sliA1 ILE 374 HD13 -0.05 0.01 0.00 -0.04 0.88 0.81 1sliA1 ASP 375 H 0.03 0.11 0.09 -0.55 8.40 8.09 1sliA1 ASP 375 HA 0.08 0.08 0.41 -0.75 4.63 4.45 1sliA1 ASP 375 HB2 0.05 0.07 0.01 -0.04 2.71 2.79 1sliA1 ASP 375 HB3 0.10 0.09 0.05 -0.04 2.70 2.90 1sliA1 PRO 376 HA 0.09 0.39 0.78 -0.51 4.44 5.20 1sliA1 PRO 376 HB2 0.10 0.02 -0.11 -0.04 2.28 2.24 1sliA1 PRO 376 HB3 0.03 -0.03 -0.05 -0.04 2.02 1.92 1sliA1 PRO 376 HG2 0.10 0.11 -0.06 -0.04 2.03 2.14 1sliA1 PRO 376 HG3 0.04 -0.05 -0.14 -0.04 2.03 1.84 1sliA1 PRO 376 HD2 0.08 0.12 0.23 -0.04 3.68 4.07 1sliA1 PRO 376 HD3 0.04 -0.03 0.07 -0.04 3.65 3.69 1sliA1 VAL 377 H 0.19 0.55 0.32 -0.55 8.24 8.74 1sliA1 VAL 377 HA 0.18 0.36 0.83 -0.75 4.13 4.74 1sliA1 VAL 377 HB 0.24 -0.13 0.02 -0.04 2.12 2.21 1sliA1 VAL 377 HG13 0.12 -0.01 -0.29 -0.04 0.97 0.74 1sliA1 VAL 377 HG23 0.07 0.03 -0.31 -0.04 0.95 0.70 1sliA1 LEU 378 H 0.23 0.50 0.40 -0.55 8.37 8.95 1sliA1 LEU 378 HA 0.34 0.34 1.09 -0.75 4.35 5.37 1sliA1 LEU 378 HB2 0.25 0.02 0.04 -0.04 1.64 1.91 1sliA1 LEU 378 HB3 0.31 -0.04 -0.04 -0.04 1.64 1.83 1sliA1 LEU 378 HG 0.25 -0.01 -0.24 -0.04 1.64 1.60 1sliA1 LEU 378 HD13 0.28 -0.02 -0.37 -0.04 0.93 0.78 1sliA1 LEU 378 HD23 0.42 0.02 -0.06 -0.04 0.89 1.23 1sliA1 LEU 379 H 0.41 0.46 0.33 -0.55 8.37 9.02 1sliA1 LEU 379 HA 0.31 0.12 0.70 -0.75 4.35 4.72 1sliA1 LEU 379 HB2 0.39 0.05 -0.23 -0.04 1.64 1.81 1sliA1 LEU 379 HB3 0.65 -0.02 -0.10 -0.04 1.64 2.12 1sliA1 LEU 379 HG 0.42 0.00 -0.37 -0.04 1.64 1.65 1sliA1 LEU 379 HD13 0.24 -0.06 -0.17 -0.04 0.93 0.90 1sliA1 LEU 379 HD23 0.32 0.00 -0.18 -0.04 0.89 0.99 1sliA1 GLU 380 H 0.28 0.23 0.14 -0.55 8.60 8.70 1sliA1 GLU 380 HA 0.29 0.31 1.04 -0.75 4.29 5.18 1sliA1 GLU 380 HB2 0.18 -0.00 -0.08 -0.04 2.09 2.15 1sliA1 GLU 380 HB3 0.17 -0.00 0.05 -0.04 1.99 2.16 1sliA1 GLU 380 HG2 0.13 0.02 -0.48 -0.04 2.34 1.98 1sliA1 GLU 380 HG3 0.10 0.11 -0.18 -0.04 2.34 2.33 1sliA1 ASP 381 H 0.28 0.79 0.14 -0.55 8.40 9.06 1sliA1 ASP 381 HA 0.25 0.16 0.80 -0.75 4.63 5.08 1sliA1 ASP 381 HB2 0.56 0.10 0.02 -0.04 2.71 3.35 1sliA1 ASP 381 HB3 0.25 -0.08 0.23 -0.04 2.70 3.05 1sliA1 LYS 382 H 0.14 0.30 0.03 -0.55 8.42 8.33 1sliA1 LYS 382 HA 0.08 0.06 0.40 -0.75 4.32 4.11 1sliA1 LYS 382 HB2 0.08 0.03 0.08 -0.04 1.87 2.02 1sliA1 LYS 382 HB3 0.06 0.06 0.08 -0.04 1.79 1.95 1sliA1 LYS 382 HG2 0.08 -0.07 0.01 -0.04 1.46 1.44 1sliA1 LYS 382 HG3 0.11 0.05 0.01 -0.04 1.46 1.59 1sliA1 LYS 382 HD2 0.07 0.04 0.04 -0.04 1.69 1.79 1sliA1 LYS 382 HD3 0.05 0.02 0.04 -0.04 1.68 1.75 1sliA1 LYS 382 HE2 0.06 0.04 0.03 -0.04 2.99 3.08 1sliA1 LYS 382 HE3 0.07 -0.06 0.03 -0.04 2.99 2.99 1sliA1 LEU 383 H 0.10 0.02 -0.29 -0.55 8.37 7.65 1sliA1 LEU 383 HA 0.02 0.16 0.52 -0.75 4.35 4.29 1sliA1 LEU 383 HB2 0.07 -0.08 0.11 -0.04 1.64 1.70 1sliA1 LEU 383 HB3 -0.05 0.06 -0.00 -0.04 1.64 1.60 1sliA1 LEU 383 HG 0.06 0.05 0.01 -0.04 1.64 1.71 1sliA1 LEU 383 HD13 0.07 0.00 -0.08 -0.04 0.93 0.87 1sliA1 LEU 383 HD23 0.23 0.02 0.02 -0.04 0.89 1.12 1sliA1 THR 384 H 0.02 0.02 -0.05 -0.55 8.28 7.71 1sliA1 THR 384 HA -0.06 0.22 0.69 -0.75 4.39 4.48 1sliA1 THR 384 HB -0.07 0.03 0.12 -0.04 4.32 4.36 1sliA1 THR 384 HG23 -0.23 0.01 -0.02 -0.04 1.22 0.94 1sliA1 LYS 385 H 0.03 0.34 -0.15 -0.55 8.42 8.09 1sliA1 LYS 385 HA 0.03 -0.02 0.26 -0.75 4.32 3.83 1sliA1 LYS 385 HB2 -0.02 0.24 0.16 -0.04 1.87 2.21 1sliA1 LYS 385 HB3 -0.01 -0.11 0.16 -0.04 1.79 1.80 1sliA1 LYS 385 HG2 -0.00 0.07 -0.41 -0.04 1.46 1.08 1sliA1 LYS 385 HG3 -0.01 -0.02 -0.07 -0.04 1.46 1.31 1sliA1 LYS 385 HD2 0.02 -0.14 -0.01 -0.04 1.69 1.52 1sliA1 LYS 385 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1sliA1 LYS 385 HE2 0.01 0.11 -0.02 -0.04 2.99 3.05 1sliA1 LYS 385 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 1sliA1 ARG 386 H -0.02 -0.04 -0.43 -0.55 8.46 7.41 1sliA1 ARG 386 HA -0.15 0.14 0.52 -0.75 4.34 4.10 1sliA1 ARG 386 HB2 -0.17 0.04 0.02 -0.04 1.90 1.75 1sliA1 ARG 386 HB3 -0.14 -0.09 0.07 -0.04 1.80 1.60 1sliA1 ARG 386 HG2 -1.15 0.03 -0.23 -0.04 1.67 0.28 1sliA1 ARG 386 HG3 -0.33 -0.04 -0.05 -0.04 1.67 1.21 1sliA1 ARG 386 HD2 -0.26 0.08 -0.03 -0.04 3.22 2.96 1sliA1 ARG 386 HD3 -0.87 -0.02 -0.07 -0.04 3.22 2.22 1sliA1 ILE 387 H -0.24 0.58 0.46 -0.55 8.25 8.51 1sliA1 ILE 387 HA 0.07 0.27 1.20 -0.75 4.18 4.97 1sliA1 ILE 387 HB 0.18 0.06 0.12 -0.04 1.89 2.20 1sliA1 ILE 387 HG12 -0.28 0.04 0.17 -0.04 1.49 1.37 1sliA1 ILE 387 HG13 -0.22 -0.02 -0.17 -0.04 1.21 0.76 1sliA1 ILE 387 HG23 0.06 0.01 -0.06 -0.04 0.93 0.90 1sliA1 ILE 387 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 1sliA1 PHE 388 H 0.42 0.64 0.40 -0.55 8.34 9.24 1sliA1 PHE 388 HA 0.21 0.24 1.10 -0.75 4.62 5.41 1sliA1 PHE 388 HB2 0.23 -0.05 -0.05 -0.04 3.15 3.24 1sliA1 PHE 388 HB3 -0.41 0.05 -0.07 -0.04 3.06 2.59 1sliA1 PHE 388 HD2 0.26 0.06 -0.25 -0.04 7.28 7.31 1sliA1 PHE 388 HE2 0.21 -0.02 -0.17 -0.04 7.38 7.36 1sliA1 PHE 388 HZ 0.14 0.22 -0.14 -0.04 7.32 7.49 1sliA1 LEU 389 H 0.05 0.58 0.32 -0.55 8.37 8.77 1sliA1 LEU 389 HA 0.12 0.31 1.03 -0.75 4.35 5.06 1sliA1 LEU 389 HB2 -0.13 -0.04 -0.08 -0.04 1.64 1.35 1sliA1 LEU 389 HB3 -0.48 -0.04 0.10 -0.04 1.64 1.18 1sliA1 LEU 389 HG -0.24 0.01 -0.32 -0.04 1.64 1.05 1sliA1 LEU 389 HD13 0.05 0.03 -0.06 -0.04 0.93 0.91 1sliA1 LEU 389 HD23 -0.64 -0.01 -0.18 -0.04 0.89 0.02 1sliA1 PHE 390 H 0.27 0.64 0.33 -0.55 8.34 9.04 1sliA1 PHE 390 HA -0.02 0.35 1.10 -0.75 4.62 5.30 1sliA1 PHE 390 HB2 0.00 -0.03 0.02 -0.04 3.15 3.10 1sliA1 PHE 390 HB3 -0.06 0.03 0.05 -0.04 3.06 3.04 1sliA1 PHE 390 HD2 -0.08 0.11 -0.18 -0.04 7.28 7.10 1sliA1 PHE 390 HE2 -0.42 -0.03 -0.24 -0.04 7.38 6.65 1sliA1 PHE 390 HZ -0.29 -0.04 -0.22 -0.04 7.32 6.72 1sliA1 ALA 391 H 0.12 0.52 0.29 -0.55 8.40 8.79 1sliA1 ALA 391 HA 0.09 0.36 0.49 -0.75 4.34 4.52 1sliA1 ALA 391 HB3 0.05 -0.02 -0.25 -0.04 1.41 1.15 1sliA1 ASP 392 H 0.06 0.69 0.34 -0.55 8.40 8.94 1sliA1 ASP 392 HA 0.02 0.18 0.84 -0.75 4.63 4.92 1sliA1 ASP 392 HB2 -0.02 -0.06 0.14 -0.04 2.71 2.73 1sliA1 ASP 392 HB3 -0.04 0.03 0.03 -0.04 2.70 2.68 1sliA1 LEU 393 H -0.01 0.64 0.26 -0.55 8.37 8.71 1sliA1 LEU 393 HA -0.33 0.22 0.96 -0.75 4.35 4.43 1sliA1 LEU 393 HB2 -0.21 -0.01 -0.08 -0.04 1.64 1.29 1sliA1 LEU 393 HB3 -0.06 -0.07 -0.05 -0.04 1.64 1.42 1sliA1 LEU 393 HG -0.54 -0.01 -0.09 -0.04 1.64 0.95 1sliA1 LEU 393 HD13 -0.95 0.01 -0.34 -0.04 0.93 -0.38 1sliA1 LEU 393 HD23 -0.33 -0.02 -0.13 -0.04 0.89 0.37 1sliA1 MET 394 H -0.19 0.72 0.23 -0.55 8.47 8.68 1sliA1 MET 394 HA -0.09 0.20 0.87 -0.75 4.52 4.74 1sliA1 MET 394 HB2 -0.11 -0.13 0.11 -0.04 2.15 1.97 1sliA1 MET 394 HB3 -0.11 0.29 -0.12 -0.04 2.03 2.05 1sliA1 MET 394 HG2 -0.09 -0.06 -0.31 -0.04 2.63 2.13 1sliA1 MET 394 HG3 -0.09 -0.09 -0.18 -0.04 2.56 2.16 1sliA1 MET 394 HE3 -0.11 -0.04 -0.16 -0.04 2.10 1.75 1sliA1 PRO 395 HA -0.07 -0.04 0.45 -0.51 4.44 4.28 1sliA1 PRO 395 HB2 0.02 0.09 -0.09 -0.04 2.28 2.26 1sliA1 PRO 395 HB3 0.17 -0.00 0.06 -0.04 2.02 2.21 1sliA1 PRO 395 HG2 0.23 0.21 0.09 -0.04 2.03 2.52 1sliA1 PRO 395 HG3 0.29 -0.09 0.02 -0.04 2.03 2.21 1sliA1 PRO 395 HD2 -0.02 0.08 0.06 -0.04 3.68 3.76 1sliA1 PRO 395 HD3 0.03 0.22 0.28 -0.04 3.65 4.14 1sliA1 ALA 396 H -0.05 0.47 0.20 -0.55 8.40 8.48 1sliA1 ALA 396 HA -0.18 -0.01 -0.26 -0.75 4.34 3.14 1sliA1 ALA 396 HB3 -0.09 0.01 0.03 -0.04 1.41 1.32 1sliA1 GLY 397 H -0.20 0.37 -0.08 -0.55 8.43 7.96 1sliA1 GLY 397 HA2 -0.17 0.06 0.32 -0.51 4.01 3.71 1sliA1 GLY 397 HA3 -0.12 0.03 0.42 -0.51 4.01 3.82 1sliA1 ILE 398 H -0.12 0.46 -0.34 -0.55 8.25 7.69 1sliA1 ILE 398 HA -0.09 0.18 0.83 -0.75 4.18 4.35 1sliA1 ILE 398 HB -0.08 0.01 -0.14 -0.04 1.89 1.64 1sliA1 ILE 398 HG12 -0.07 0.17 -0.40 -0.04 1.49 1.14 1sliA1 ILE 398 HG13 -0.07 -0.06 -0.17 -0.04 1.21 0.87 1sliA1 ILE 398 HG23 -0.08 -0.02 -0.31 -0.04 0.93 0.48 1sliA1 ILE 398 HD13 -0.09 0.04 -0.13 -0.04 0.88 0.66 1sliA1 GLY 399 H -0.08 0.29 0.08 -0.55 8.43 8.18 1sliA1 GLY 399 HA2 -0.10 0.05 0.29 -0.51 4.01 3.73 1sliA1 GLY 399 HA3 -0.10 0.30 0.12 -0.51 4.01 3.82 1sliA1 SER 400 H -0.15 0.15 0.04 -0.55 8.46 7.95 1sliA1 SER 400 HA -0.16 0.11 0.34 -0.75 4.49 4.02 1sliA1 SER 400 HB2 -0.31 -0.02 0.06 -0.04 3.95 3.64 1sliA1 SER 400 HB3 -0.91 0.06 -0.05 -0.04 3.93 2.99 1sliA1 SER 401 H -0.09 0.07 -0.21 -0.55 8.46 7.68 1sliA1 SER 401 HA 0.04 0.13 0.47 -0.75 4.49 4.36 1sliA1 SER 401 HB2 -0.01 0.02 0.05 -0.04 3.95 3.98 1sliA1 SER 401 HB3 -0.03 -0.04 0.04 -0.04 3.93 3.86 1sliA1 ASN 402 H -0.05 0.14 -0.35 -0.55 8.53 7.72 1sliA1 ASN 402 HA -0.01 0.25 0.94 -0.75 4.76 5.19 1sliA1 ASN 402 HB2 -0.04 -0.00 0.17 -0.04 2.88 2.97 1sliA1 ASN 402 HB3 -0.04 -0.05 -0.06 -0.04 2.79 2.59 1sliA1 ASN 402 HD21 -0.08 0.51 0.22 -0.04 7.03 7.64 1sliA1 ASN 402 HD22 -0.06 -0.08 0.08 -0.04 7.74 7.63 1sliA1 ALA 403 H 0.00 0.15 -0.21 -0.55 8.40 7.80 1sliA1 ALA 403 HA -0.07 0.15 0.54 -0.75 4.34 4.21 1sliA1 ALA 403 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 1sliA1 SER 404 H -0.16 0.56 0.31 -0.55 8.46 8.62 1sliA1 SER 404 HA -0.04 0.02 0.60 -0.75 4.49 4.32 1sliA1 SER 404 HB2 -0.59 -0.05 -0.19 -0.04 3.95 3.08 1sliA1 SER 404 HB3 -0.11 -0.01 -0.04 -0.04 3.93 3.73 1sliA1 VAL 405 H 0.05 0.01 0.14 -0.55 8.24 7.90 1sliA1 VAL 405 HA 0.04 0.30 0.61 -0.75 4.13 4.33 1sliA1 VAL 405 HB 0.05 -0.11 0.10 -0.04 2.12 2.13 1sliA1 VAL 405 HG13 0.01 0.02 -0.34 -0.04 0.97 0.62 1sliA1 VAL 405 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.89 1sliA1 GLY 406 H 0.05 0.66 0.24 -0.55 8.43 8.84 1sliA1 GLY 406 HA2 -0.01 0.12 0.43 -0.51 4.01 4.04 1sliA1 GLY 406 HA3 0.01 0.04 0.72 -0.51 4.01 4.27 1sliA1 SER 407 H -0.06 0.02 0.18 -0.55 8.46 8.05 1sliA1 SER 407 HA 0.00 0.22 0.49 -0.75 4.49 4.44 1sliA1 SER 407 HB2 0.04 0.06 0.04 -0.04 3.95 4.06 1sliA1 SER 407 HB3 -0.00 0.08 -0.01 -0.04 3.93 3.95 1sliA1 GLY 408 H -0.16 0.07 0.03 -0.55 8.43 7.83 1sliA1 GLY 408 HA2 0.00 -0.01 0.29 -0.51 4.01 3.78 1sliA1 GLY 408 HA3 0.26 0.24 0.70 -0.51 4.01 4.70 1sliA1 PHE 409 H 0.20 0.02 -0.11 -0.55 8.34 7.90 1sliA1 PHE 409 HA 0.05 0.19 0.98 -0.75 4.62 5.09 1sliA1 PHE 409 HB2 -0.01 0.03 -0.07 -0.04 3.15 3.06 1sliA1 PHE 409 HB3 0.01 -0.07 -0.08 -0.04 3.06 2.88 1sliA1 PHE 409 HD2 0.06 0.03 -0.52 -0.04 7.28 6.80 1sliA1 PHE 409 HE2 0.16 0.04 -0.16 -0.04 7.38 7.38 1sliA1 PHE 409 HZ 0.08 -0.03 -0.17 -0.04 7.32 7.17 1sliA1 LYS 410 H 0.18 0.68 0.34 -0.55 8.42 9.07 1sliA1 LYS 410 HA 0.05 0.11 0.81 -0.75 4.32 4.54 1sliA1 LYS 410 HB2 0.04 0.05 -0.08 -0.04 1.87 1.84 1sliA1 LYS 410 HB3 0.10 0.02 0.02 -0.04 1.79 1.89 1sliA1 LYS 410 HG2 0.08 0.04 -0.40 -0.04 1.46 1.14 1sliA1 LYS 410 HG3 0.04 -0.01 0.02 -0.04 1.46 1.47 1sliA1 LYS 410 HD2 0.08 -0.05 -0.19 -0.04 1.69 1.50 1sliA1 LYS 410 HD3 0.05 -0.02 -0.11 -0.04 1.68 1.56 1sliA1 LYS 410 HE2 0.04 -0.03 -0.00 -0.04 2.99 2.96 1sliA1 LYS 410 HE3 0.07 0.02 -0.03 -0.04 2.99 3.01 1sliA1 GLU 411 H 0.04 0.16 0.10 -0.55 8.60 8.36 1sliA1 GLU 411 HA -0.00 0.30 0.73 -0.75 4.29 4.56 1sliA1 GLU 411 HB2 0.00 0.01 -0.08 -0.04 2.09 1.99 1sliA1 GLU 411 HB3 0.01 -0.02 0.06 -0.04 1.99 2.01 1sliA1 GLU 411 HG2 -0.00 -0.18 -0.37 -0.04 2.34 1.74 1sliA1 GLU 411 HG3 -0.04 0.04 -0.63 -0.04 2.34 1.66 1sliA1 VAL 412 H 0.03 0.86 0.25 -0.55 8.24 8.83 1sliA1 VAL 412 HA 0.07 0.12 0.78 -0.75 4.13 4.34 1sliA1 VAL 412 HB 0.30 0.03 0.03 -0.04 2.12 2.45 1sliA1 VAL 412 HG13 0.06 0.00 -0.09 -0.04 0.97 0.90 1sliA1 VAL 412 HG23 0.11 0.01 -0.29 -0.04 0.95 0.74 1sliA1 ASN 413 H 0.04 0.19 0.11 -0.55 8.53 8.33 1sliA1 ASN 413 HA 0.03 0.05 0.33 -0.75 4.76 4.42 1sliA1 ASN 413 HB2 0.10 0.20 0.11 -0.04 2.88 3.25 1sliA1 ASN 413 HB3 0.04 0.01 0.22 -0.04 2.79 3.02 1sliA1 ASN 413 HD21 0.01 0.04 -0.06 -0.04 7.03 6.97 1sliA1 ASN 413 HD22 0.05 0.03 -0.10 -0.04 7.74 7.68 1sliA1 GLY 414 H 0.01 0.04 -0.31 -0.55 8.43 7.63 1sliA1 GLY 414 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.68 1sliA1 GLY 414 HA3 -0.01 0.10 0.35 -0.51 4.01 3.94 1sliA1 LYS 415 H -0.06 0.41 -0.65 -0.55 8.42 7.56 1sliA1 LYS 415 HA -0.15 0.15 0.91 -0.75 4.32 4.47 1sliA1 LYS 415 HB2 -0.11 0.04 -0.05 -0.04 1.87 1.71 1sliA1 LYS 415 HB3 -0.50 0.04 0.02 -0.04 1.79 1.31 1sliA1 LYS 415 HG2 -0.42 0.12 -0.02 -0.04 1.46 1.10 1sliA1 LYS 415 HG3 -0.14 -0.02 0.06 -0.04 1.46 1.32 1sliA1 LYS 415 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 1sliA1 LYS 415 HD3 -0.05 -0.03 -0.03 -0.04 1.68 1.53 1sliA1 LYS 415 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1sliA1 LYS 415 HE3 0.09 -0.07 0.00 -0.04 2.99 2.98 1sliA1 LYS 416 H -0.19 0.15 0.13 -0.55 8.42 7.95 1sliA1 LYS 416 HA -0.06 0.16 0.61 -0.75 4.32 4.27 1sliA1 LYS 416 HB2 -0.11 -0.03 0.10 -0.04 1.87 1.80 1sliA1 LYS 416 HB3 0.03 0.03 -0.09 -0.04 1.79 1.72 1sliA1 LYS 416 HG2 -0.01 -0.04 -0.18 -0.04 1.46 1.18 1sliA1 LYS 416 HG3 -0.06 -0.04 -0.08 -0.04 1.46 1.24 1sliA1 LYS 416 HD2 -0.09 -0.05 -0.07 -0.04 1.69 1.44 1sliA1 LYS 416 HD3 -0.14 0.19 -0.02 -0.04 1.68 1.68 1sliA1 LYS 416 HE2 -0.02 0.05 -0.04 -0.04 2.99 2.93 1sliA1 LYS 416 HE3 -0.01 -0.05 -0.08 -0.04 2.99 2.81 1sliA1 TYR 417 H 0.18 0.65 0.38 -0.55 8.29 8.95 1sliA1 TYR 417 HA 0.20 0.16 0.93 -0.75 4.56 5.10 1sliA1 TYR 417 HB2 0.05 -0.04 0.01 -0.04 3.06 3.04 1sliA1 TYR 417 HB3 0.04 0.24 0.04 -0.04 2.98 3.25 1sliA1 TYR 417 HD2 0.03 0.04 0.03 -0.04 7.15 7.21 1sliA1 TYR 417 HE2 -0.02 0.00 -0.02 -0.04 6.85 6.78 1sliA1 LEU 418 H 0.12 0.19 0.22 -0.55 8.37 8.35 1sliA1 LEU 418 HA -0.82 0.18 0.58 -0.75 4.35 3.53 1sliA1 LEU 418 HB2 -0.16 -0.02 0.19 -0.04 1.64 1.61 1sliA1 LEU 418 HB3 -0.11 -0.08 0.12 -0.04 1.64 1.52 1sliA1 LEU 418 HG -0.73 0.06 0.04 -0.04 1.64 0.97 1sliA1 LEU 418 HD13 -0.29 -0.02 -0.00 -0.04 0.93 0.57 1sliA1 LEU 418 HD23 -0.31 0.03 -0.03 -0.04 0.89 0.53 1sliA1 LYS 419 H -0.16 0.51 0.39 -0.55 8.42 8.61 1sliA1 LYS 419 HA 0.08 0.19 0.99 -0.75 4.32 4.81 1sliA1 LYS 419 HB2 0.15 0.07 0.06 -0.04 1.87 2.11 1sliA1 LYS 419 HB3 0.04 -0.06 -0.02 -0.04 1.79 1.71 1sliA1 LYS 419 HG2 -0.10 0.18 -0.14 -0.04 1.46 1.36 1sliA1 LYS 419 HG3 -0.05 -0.04 -0.12 -0.04 1.46 1.21 1sliA1 LYS 419 HD2 -0.04 0.06 -0.06 -0.04 1.69 1.61 1sliA1 LYS 419 HD3 -0.12 0.04 -0.31 -0.04 1.68 1.24 1sliA1 LYS 419 HE2 -0.80 -0.10 -0.08 -0.04 2.99 1.98 1sliA1 LYS 419 HE3 -0.78 0.01 -0.06 -0.04 2.99 2.12 1sliA1 LEU 420 H 0.22 0.58 0.15 -0.55 8.37 8.78 1sliA1 LEU 420 HA 0.26 0.38 0.88 -0.75 4.35 5.12 1sliA1 LEU 420 HB2 0.11 -0.11 -0.23 -0.04 1.64 1.37 1sliA1 LEU 420 HB3 0.22 -0.04 -0.26 -0.04 1.64 1.52 1sliA1 LEU 420 HG -0.02 0.01 -0.56 -0.04 1.64 1.03 1sliA1 LEU 420 HD13 -0.24 -0.03 -0.27 -0.04 0.93 0.35 1sliA1 LEU 420 HD23 -0.06 0.05 -0.36 -0.04 0.89 0.48 1sliA1 ARG 421 H 0.17 0.60 0.18 -0.55 8.46 8.85 1sliA1 ARG 421 HA 0.05 0.09 1.02 -0.75 4.34 4.75 1sliA1 ARG 421 HB2 -1.41 -0.03 -0.20 -0.04 1.90 0.22 1sliA1 ARG 421 HB3 -0.27 0.08 0.07 -0.04 1.80 1.63 1sliA1 ARG 421 HG2 -0.17 0.04 -0.48 -0.04 1.67 1.02 1sliA1 ARG 421 HG3 -0.32 0.13 -0.11 -0.04 1.67 1.33 1sliA1 ARG 421 HD2 -0.43 0.06 -0.22 -0.04 3.22 2.59 1sliA1 ARG 421 HD3 -0.21 -0.02 -0.15 -0.04 3.22 2.80 1sliA1 TRP 422 H 0.33 0.11 0.19 -0.55 7.97 8.05 1sliA1 TRP 422 HA -0.64 0.18 0.71 -0.75 4.62 4.12 1sliA1 TRP 422 HB2 -0.51 -0.00 0.11 -0.04 3.23 2.78 1sliA1 TRP 422 HB3 -0.05 -0.03 0.20 -0.04 3.23 3.30 1sliA1 TRP 422 HD1 -0.18 0.01 -0.13 -0.04 7.22 6.89 1sliA1 TRP 422 HE1 -0.28 0.06 -0.03 -0.04 10.20 9.90 1sliA1 TRP 422 HE3 -2.51 -0.01 -0.01 -0.04 7.59 5.01 1sliA1 TRP 422 HZ2 -0.08 0.01 -0.01 -0.04 7.44 7.33 1sliA1 TRP 422 HZ3 -1.11 -0.06 -0.08 -0.04 7.13 5.84 1sliA1 TRP 422 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.13 1sliA1 HIS 423 H -0.82 0.75 0.34 -0.55 8.41 8.13 1sliA1 HIS 423 HA -0.38 0.11 0.19 -0.75 4.63 3.79 1sliA1 HIS 423 HB2 -0.39 0.01 0.10 -0.04 3.26 2.94 1sliA1 HIS 423 HB3 -0.54 0.16 0.13 -0.04 3.20 2.90 1sliA1 HIS 423 HD2 -0.34 0.01 -0.09 -0.04 6.97 6.51 1sliA1 HIS 423 HE1 -1.18 -0.06 0.02 -0.04 7.75 6.48 1sliA1 LYS 424 H -1.37 -0.05 -0.55 -0.55 8.42 5.90 1sliA1 LYS 424 HA -0.31 0.25 0.92 -0.75 4.32 4.42 1sliA1 LYS 424 HB2 0.13 -0.07 0.01 -0.04 1.87 1.90 1sliA1 LYS 424 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.85 1sliA1 LYS 424 HG2 -0.25 0.03 0.01 -0.04 1.46 1.21 1sliA1 LYS 424 HG3 -1.13 -0.01 -0.20 -0.04 1.46 0.09 1sliA1 LYS 424 HD2 -0.08 0.00 -0.02 -0.04 1.69 1.55 1sliA1 LYS 424 HD3 0.05 -0.04 -0.02 -0.04 1.68 1.63 1sliA1 LYS 424 HE2 0.22 -0.00 -0.00 -0.04 2.99 3.17 1sliA1 LYS 424 HE3 0.05 0.01 0.01 -0.04 2.99 3.01 1sliA1 ASP 425 H -0.06 0.58 -0.03 -0.55 8.40 8.34 1sliA1 ASP 425 HA 0.07 0.07 0.68 -0.75 4.63 4.69 1sliA1 ASP 425 HB2 0.06 0.22 0.17 -0.04 2.71 3.11 1sliA1 ASP 425 HB3 0.07 -0.18 0.26 -0.04 2.70 2.81 1sliA1 ALA 426 H 0.02 0.03 0.16 -0.55 8.40 8.06 1sliA1 ALA 426 HA -0.00 0.12 0.49 -0.75 4.34 4.19 1sliA1 ALA 426 HB3 0.02 -0.00 0.07 -0.04 1.41 1.46 1sliA1 GLY 427 H -0.00 0.12 0.14 -0.55 8.43 8.14 1sliA1 GLY 427 HA2 -0.02 0.15 0.26 -0.51 4.01 3.88 1sliA1 GLY 427 HA3 0.01 0.02 0.31 -0.51 4.01 3.84 1sliA1 ARG 428 H 0.06 -0.02 -0.41 -0.55 8.46 7.53 1sliA1 ARG 428 HA 0.34 0.30 0.85 -0.75 4.34 5.07 1sliA1 ARG 428 HB2 0.26 0.02 0.17 -0.04 1.90 2.30 1sliA1 ARG 428 HB3 0.18 0.06 -0.06 -0.04 1.80 1.94 1sliA1 ARG 428 HG2 0.08 -0.07 -0.05 -0.04 1.67 1.59 1sliA1 ARG 428 HG3 0.11 -0.02 -0.10 -0.04 1.67 1.62 1sliA1 ARG 428 HD2 0.10 0.04 -0.01 -0.04 3.22 3.31 1sliA1 ARG 428 HD3 0.07 -0.03 -0.02 -0.04 3.22 3.20 1sliA1 ALA 429 H -0.04 0.68 -0.22 -0.55 8.40 8.27 1sliA1 ALA 429 HA 0.11 0.15 0.80 -0.75 4.34 4.64 1sliA1 ALA 429 HB3 0.03 -0.01 0.13 -0.04 1.41 1.52 1sliA1 TYR 430 H 0.34 0.30 -0.07 -0.55 8.29 8.31 1sliA1 TYR 430 HA 0.19 0.20 0.71 -0.75 4.56 4.90 1sliA1 TYR 430 HB2 0.06 -0.01 0.10 -0.04 3.06 3.17 1sliA1 TYR 430 HB3 0.11 -0.01 -0.11 -0.04 2.98 2.93 1sliA1 TYR 430 HD2 0.15 0.02 -0.39 -0.04 7.15 6.88 1sliA1 TYR 430 HE2 0.21 0.09 -0.26 -0.04 6.85 6.85 1sliA1 ASP 431 H 0.18 0.24 -0.00 -0.55 8.40 8.27 1sliA1 ASP 431 HA 0.01 0.21 0.78 -0.75 4.63 4.88 1sliA1 ASP 431 HB2 -0.24 0.00 0.11 -0.04 2.71 2.55 1sliA1 ASP 431 HB3 -0.19 -0.11 0.21 -0.04 2.70 2.57 1sliA1 TYR 432 H 0.28 0.41 -0.13 -0.55 8.29 8.30 1sliA1 TYR 432 HA 0.08 0.13 1.05 -0.75 4.56 5.07 1sliA1 TYR 432 HB2 0.14 0.01 -0.06 -0.04 3.06 3.11 1sliA1 TYR 432 HB3 -0.00 0.07 0.04 -0.04 2.98 3.05 1sliA1 TYR 432 HD2 0.15 0.11 -0.14 -0.04 7.15 7.22 1sliA1 TYR 432 HE2 0.09 -0.02 -0.01 -0.04 6.85 6.88 1sliA1 THR 433 H 0.15 0.40 0.26 -0.55 8.28 8.54 1sliA1 THR 433 HA 0.08 0.32 0.87 -0.75 4.39 4.90 1sliA1 THR 433 HB 0.03 0.07 -0.17 -0.04 4.32 4.21 1sliA1 THR 433 HG23 0.12 0.02 -0.29 -0.04 1.22 1.03 1sliA1 ILE 434 H 0.03 0.67 0.18 -0.55 8.25 8.59 1sliA1 ILE 434 HA -0.01 0.13 0.70 -0.75 4.18 4.24 1sliA1 ILE 434 HB 0.08 -0.07 0.21 -0.04 1.89 2.07 1sliA1 ILE 434 HG12 -0.04 -0.01 -0.13 -0.04 1.49 1.27 1sliA1 ILE 434 HG13 -0.03 0.05 -0.16 -0.04 1.21 1.03 1sliA1 ILE 434 HG23 0.06 0.02 -0.12 -0.04 0.93 0.85 1sliA1 ILE 434 HD13 0.08 -0.01 -0.07 -0.04 0.88 0.84 1sliA1 ARG 435 H -0.06 0.78 0.10 -0.55 8.46 8.72 1sliA1 ARG 435 HA -0.42 0.20 0.86 -0.75 4.34 4.23 1sliA1 ARG 435 HB2 -0.39 0.10 0.05 -0.04 1.90 1.61 1sliA1 ARG 435 HB3 -0.69 -0.16 0.16 -0.04 1.80 1.06 1sliA1 ARG 435 HG2 -1.53 0.05 -0.26 -0.04 1.67 -0.11 1sliA1 ARG 435 HG3 -0.48 -0.00 -0.30 -0.04 1.67 0.84 1sliA1 ARG 435 HD2 -1.67 0.01 -0.10 -0.04 3.22 1.42 1sliA1 ARG 435 HD3 -0.96 0.02 -0.08 -0.04 3.22 2.17 1sliA1 GLU 436 H -0.13 0.13 0.11 -0.55 8.60 8.17 1sliA1 GLU 436 HA 0.06 0.01 0.42 -0.75 4.29 4.04 1sliA1 GLU 436 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 1sliA1 GLU 436 HB3 0.04 0.03 0.01 -0.04 1.99 2.03 1sliA1 GLU 436 HG2 0.06 0.03 0.05 -0.04 2.34 2.44 1sliA1 GLU 436 HG3 0.10 0.01 0.07 -0.04 2.34 2.48 1sliA1 LYS 437 H 0.03 0.13 0.21 -0.55 8.42 8.25 1sliA1 LYS 437 HA -0.00 0.02 0.36 -0.75 4.32 3.94 1sliA1 LYS 437 HB2 0.01 0.17 0.12 -0.04 1.87 2.12 1sliA1 LYS 437 HB3 -0.02 0.00 0.20 -0.04 1.79 1.93 1sliA1 LYS 437 HG2 0.02 -0.04 -0.31 -0.04 1.46 1.09 1sliA1 LYS 437 HG3 0.01 0.02 -0.04 -0.04 1.46 1.41 1sliA1 LYS 437 HD2 0.02 -0.05 0.09 -0.04 1.69 1.71 1sliA1 LYS 437 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 1sliA1 LYS 437 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1sliA1 LYS 437 HE3 -0.01 0.02 0.07 -0.04 2.99 3.03 1sliA1 GLY 438 H 0.00 0.29 -0.13 -0.55 8.43 8.04 1sliA1 GLY 438 HA2 -0.03 0.01 0.27 -0.51 4.01 3.75 1sliA1 GLY 438 HA3 -0.06 0.27 0.47 -0.51 4.01 4.18 1sliA1 VAL 439 H 0.02 0.31 -0.58 -0.55 8.24 7.44 1sliA1 VAL 439 HA 0.02 0.09 0.61 -0.75 4.13 4.09 1sliA1 VAL 439 HB 0.15 0.01 0.02 -0.04 2.12 2.26 1sliA1 VAL 439 HG13 0.01 0.00 -0.13 -0.04 0.97 0.81 1sliA1 VAL 439 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 1sliA1 ILE 440 H 0.02 0.55 0.36 -0.55 8.25 8.62 1sliA1 ILE 440 HA 0.02 0.29 0.94 -0.75 4.18 4.67 1sliA1 ILE 440 HB -0.12 -0.02 0.06 -0.04 1.89 1.77 1sliA1 ILE 440 HG12 -0.18 0.03 -0.17 -0.04 1.49 1.13 1sliA1 ILE 440 HG13 -0.08 0.08 -0.14 -0.04 1.21 1.03 1sliA1 ILE 440 HG23 -0.44 -0.02 -0.19 -0.04 0.93 0.24 1sliA1 ILE 440 HD13 -0.44 -0.03 -0.22 -0.04 0.88 0.14 1sliA1 TYR 441 H 0.20 0.62 0.32 -0.55 8.29 8.87 1sliA1 TYR 441 HA 0.03 0.13 0.86 -0.75 4.56 4.82 1sliA1 TYR 441 HB2 -0.08 0.01 -0.03 -0.04 3.06 2.93 1sliA1 TYR 441 HB3 -0.03 0.02 -0.32 -0.04 2.98 2.61 1sliA1 TYR 441 HD2 -0.05 0.02 -0.46 -0.04 7.15 6.62 1sliA1 TYR 441 HE2 -0.04 0.08 -0.11 -0.04 6.85 6.74 1sliA1 ASN 442 H 0.06 0.74 0.20 -0.55 8.53 8.98 1sliA1 ASN 442 HA -0.20 0.17 0.84 -0.75 4.76 4.82 1sliA1 ASN 442 HB2 0.11 0.06 0.10 -0.04 2.88 3.11 1sliA1 ASN 442 HB3 -0.00 -0.04 0.25 -0.04 2.79 2.95 1sliA1 ASN 442 HD21 -0.10 0.02 0.04 -0.04 7.03 6.94 1sliA1 ASN 442 HD22 0.06 0.04 0.03 -0.04 7.74 7.83 1sliA1 ASP 443 H -0.16 0.68 0.30 -0.55 8.40 8.66 1sliA1 ASP 443 HA 0.03 0.06 0.36 -0.75 4.63 4.33 1sliA1 ASP 443 HB2 -0.05 0.08 0.03 -0.04 2.71 2.72 1sliA1 ASP 443 HB3 0.01 0.01 -0.02 -0.04 2.70 2.65 1sliA1 ALA 444 H -0.12 0.10 -0.10 -0.55 8.40 7.74 1sliA1 ALA 444 HA -0.02 0.13 0.45 -0.75 4.34 4.14 1sliA1 ALA 444 HB3 -0.06 -0.00 0.08 -0.04 1.41 1.38 1sliA1 THR 445 H -0.04 0.01 -0.12 -0.55 8.28 7.59 1sliA1 THR 445 HA -0.00 0.19 0.67 -0.75 4.39 4.50 1sliA1 THR 445 HB -0.01 0.04 0.08 -0.04 4.32 4.40 1sliA1 THR 445 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.14 1sliA1 ASN 446 H 0.03 0.25 -0.28 -0.55 8.53 7.98 1sliA1 ASN 446 HA 0.14 -0.01 0.24 -0.75 4.76 4.38 1sliA1 ASN 446 HB2 0.05 0.05 -0.19 -0.04 2.88 2.75 1sliA1 ASN 446 HB3 0.06 0.15 0.06 -0.04 2.79 3.02 1sliA1 ASN 446 HD21 0.06 -0.06 0.03 -0.04 7.03 7.02 1sliA1 ASN 446 HD22 0.06 0.03 0.05 -0.04 7.74 7.83 1sliA1 GLN 447 H 0.03 0.07 -0.16 -0.55 8.47 7.86 1sliA1 GLN 447 HA -0.07 0.23 0.88 -0.75 4.36 4.65 1sliA1 GLN 447 HB2 -0.04 -0.14 -0.01 -0.04 2.15 1.92 1sliA1 GLN 447 HB3 -0.07 0.10 0.02 -0.04 2.02 2.02 1sliA1 GLN 447 HG2 0.00 0.29 -0.33 -0.04 2.40 2.32 1sliA1 GLN 447 HG3 -0.01 -0.07 -0.04 -0.04 2.39 2.22 1sliA1 GLN 447 HE21 0.01 -0.06 0.01 -0.04 6.97 6.89 1sliA1 GLN 447 HE22 0.01 0.06 -0.02 -0.04 7.69 7.70 1sliA1 PRO 448 HA -0.72 0.04 0.56 -0.51 4.44 3.82 1sliA1 PRO 448 HB2 -0.27 0.15 0.04 -0.04 2.28 2.15 1sliA1 PRO 448 HB3 -0.80 -0.01 0.06 -0.04 2.02 1.22 1sliA1 PRO 448 HG2 -0.19 0.02 0.10 -0.04 2.03 1.93 1sliA1 PRO 448 HG3 -0.20 0.03 0.07 -0.04 2.03 1.89 1sliA1 PRO 448 HD2 -0.19 0.09 0.25 -0.04 3.68 3.79 1sliA1 PRO 448 HD3 -0.50 0.15 0.14 -0.04 3.65 3.41 1sliA1 THR 449 H -0.08 0.66 0.40 -0.55 8.28 8.71 1sliA1 THR 449 HA 0.02 0.17 0.79 -0.75 4.39 4.62 1sliA1 THR 449 HB 0.16 0.02 0.04 -0.04 4.32 4.49 1sliA1 THR 449 HG23 0.17 -0.02 0.08 -0.04 1.22 1.41 1sliA1 GLU 450 H 0.11 0.13 0.17 -0.55 8.60 8.45 1sliA1 GLU 450 HA -0.05 0.21 0.71 -0.75 4.29 4.41 1sliA1 GLU 450 HB2 -0.26 -0.00 0.13 -0.04 2.09 1.91 1sliA1 GLU 450 HB3 -0.20 -0.08 0.21 -0.04 1.99 1.89 1sliA1 GLU 450 HG2 0.02 0.05 0.04 -0.04 2.34 2.40 1sliA1 GLU 450 HG3 -0.02 0.00 0.02 -0.04 2.34 2.29 1sliA1 PHE 451 H 0.26 0.04 -0.28 -0.55 8.34 7.81 1sliA1 PHE 451 HA 0.07 0.37 1.20 -0.75 4.62 5.51 1sliA1 PHE 451 HB2 -0.10 -0.04 0.04 -0.04 3.15 3.01 1sliA1 PHE 451 HB3 0.03 0.04 0.06 -0.04 3.06 3.15 1sliA1 PHE 451 HD2 0.18 -0.03 -0.04 -0.04 7.28 7.35 1sliA1 PHE 451 HE2 0.09 0.01 -0.04 -0.04 7.38 7.39 1sliA1 PHE 451 HZ 0.15 0.03 -0.03 -0.04 7.32 7.43 1sliA1 ARG 452 H 0.20 0.53 0.43 -0.55 8.46 9.06 1sliA1 ARG 452 HA 0.03 0.20 0.78 -0.75 4.34 4.60 1sliA1 ARG 452 HB2 -0.03 0.15 -0.04 -0.04 1.90 1.93 1sliA1 ARG 452 HB3 -0.01 0.02 -0.08 -0.04 1.80 1.69 1sliA1 ARG 452 HG2 0.00 -0.06 -0.23 -0.04 1.67 1.34 1sliA1 ARG 452 HG3 0.04 -0.06 -0.07 -0.04 1.67 1.54 1sliA1 ARG 452 HD2 -0.08 0.06 -0.10 -0.04 3.22 3.05 1sliA1 ARG 452 HD3 -0.11 -0.10 -0.10 -0.04 3.22 2.87 1sliA1 VAL 453 H -0.01 0.63 0.34 -0.55 8.24 8.66 1sliA1 VAL 453 HA 0.17 0.37 1.02 -0.75 4.13 4.93 1sliA1 VAL 453 HB -0.06 -0.14 0.05 -0.04 2.12 1.93 1sliA1 VAL 453 HG13 0.04 -0.01 -0.26 -0.04 0.97 0.69 1sliA1 VAL 453 HG23 -0.09 0.04 0.04 -0.04 0.95 0.91 1sliA1 ASP 454 H 0.13 0.20 0.20 -0.55 8.40 8.38 1sliA1 ASP 454 HA -0.11 0.29 0.80 -0.75 4.63 4.85 1sliA1 ASP 454 HB2 -0.02 -0.08 0.21 -0.04 2.71 2.78 1sliA1 ASP 454 HB3 -0.09 0.12 0.05 -0.04 2.70 2.74 1sliA1 GLY 455 H -0.04 0.20 0.16 -0.55 8.43 8.20 1sliA1 GLY 455 HA2 -0.13 0.19 0.41 -0.51 4.01 3.97 1sliA1 GLY 455 HA3 -0.03 0.04 0.40 -0.51 4.01 3.91 1sliA1 GLU 456 H 0.00 -0.06 -0.51 -0.55 8.60 7.49 1sliA1 GLU 456 HA 0.13 0.23 0.91 -0.75 4.29 4.81 1sliA1 GLU 456 HB2 0.09 -0.09 0.01 -0.04 2.09 2.06 1sliA1 GLU 456 HB3 0.12 0.07 0.12 -0.04 1.99 2.25 1sliA1 GLU 456 HG2 0.05 -0.11 -0.14 -0.04 2.34 2.11 1sliA1 GLU 456 HG3 0.07 0.04 -0.01 -0.04 2.34 2.40 1sliA1 TYR 457 H -0.16 0.41 -0.11 -0.55 8.29 7.87 1sliA1 TYR 457 HA 0.03 0.10 0.31 -0.75 4.56 4.24 1sliA1 TYR 457 HB2 0.15 0.20 -0.18 -0.04 3.06 3.19 1sliA1 TYR 457 HB3 -0.06 -0.12 0.22 -0.04 2.98 2.98 1sliA1 TYR 457 HD2 0.02 -0.03 -0.14 -0.04 7.15 6.96 1sliA1 TYR 457 HE2 0.05 0.08 -0.03 -0.04 6.85 6.92 1sliA1 ASN 458 H 0.10 -0.10 -0.18 -0.55 8.53 7.80 1sliA1 ASN 458 HA -0.02 0.21 0.78 -0.75 4.76 4.98 1sliA1 ASN 458 HB2 0.06 -0.13 0.03 -0.04 2.88 2.80 1sliA1 ASN 458 HB3 -0.07 0.11 -0.01 -0.04 2.79 2.78 1sliA1 ASN 458 HD21 0.10 0.05 -0.05 -0.04 7.03 7.08 1sliA1 ASN 458 HD22 0.07 -0.05 -0.04 -0.04 7.74 7.68 1sliA1 LEU 459 H -0.03 0.74 0.35 -0.55 8.37 8.89 1sliA1 LEU 459 HA 0.13 0.20 0.76 -0.75 4.35 4.69 1sliA1 LEU 459 HB2 0.04 0.02 0.13 -0.04 1.64 1.80 1sliA1 LEU 459 HB3 0.19 -0.02 -0.11 -0.04 1.64 1.66 1sliA1 LEU 459 HG 0.20 -0.09 -0.06 -0.04 1.64 1.66 1sliA1 LEU 459 HD13 0.11 0.01 -0.10 -0.04 0.93 0.90 1sliA1 LEU 459 HD23 0.00 0.02 -0.14 -0.04 0.89 0.73 1sliA1 TYR 460 H 0.29 0.51 0.40 -0.55 8.29 8.93 1sliA1 TYR 460 HA 0.05 0.28 0.92 -0.75 4.56 5.06 1sliA1 TYR 460 HB2 0.01 0.04 0.04 -0.04 3.06 3.11 1sliA1 TYR 460 HB3 -0.00 -0.12 -0.25 -0.04 2.98 2.57 1sliA1 TYR 460 HD2 0.01 0.10 -0.42 -0.04 7.15 6.80 1sliA1 TYR 460 HE2 0.00 -0.08 -0.08 -0.04 6.85 6.65 1sliA1 GLN 461 H 0.08 0.69 0.19 -0.55 8.47 8.89 1sliA1 GLN 461 HA -0.34 0.22 0.98 -0.75 4.36 4.45 1sliA1 GLN 461 HB2 -0.02 -0.04 -0.01 -0.04 2.15 2.04 1sliA1 GLN 461 HB3 -0.02 0.03 0.15 -0.04 2.02 2.14 1sliA1 GLN 461 HG2 -0.23 0.04 -0.15 -0.04 2.40 2.01 1sliA1 GLN 461 HG3 -1.06 -0.04 -0.02 -0.04 2.39 1.24 1sliA1 GLN 461 HE21 0.10 0.01 -0.01 -0.04 6.97 7.02 1sliA1 GLN 461 HE22 -0.16 -0.02 -0.02 -0.04 7.69 7.45 1sliA1 HIS 462 H -0.11 0.79 0.27 -0.55 8.41 8.82 1sliA1 HIS 462 HA -0.08 0.05 0.38 -0.75 4.63 4.23 1sliA1 HIS 462 HB2 -0.13 -0.04 -0.07 -0.04 3.26 2.98 1sliA1 HIS 462 HB3 -0.06 0.11 0.16 -0.04 3.20 3.36 1sliA1 HIS 462 HD2 -0.07 -0.00 0.06 -0.04 6.97 6.90 1sliA1 HIS 462 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.68 1sliA1 ASP 463 H -0.02 0.10 -0.23 -0.55 8.40 7.70 1sliA1 ASP 463 HA 0.02 -0.01 0.14 -0.75 4.63 4.02 1sliA1 ASP 463 HB2 -0.07 0.18 -0.14 -0.04 2.71 2.64 1sliA1 ASP 463 HB3 -0.04 -0.02 0.11 -0.04 2.70 2.71 1sliA1 THR 464 H 0.10 0.40 -0.71 -0.55 8.28 7.52 1sliA1 THR 464 HA 0.11 0.12 0.81 -0.75 4.39 4.67 1sliA1 THR 464 HB 0.05 0.04 0.09 -0.04 4.32 4.46 1sliA1 THR 464 HG23 0.03 0.02 -0.05 -0.04 1.22 1.18 1sliA1 ASN 465 H 0.03 0.14 0.13 -0.55 8.53 8.28 1sliA1 ASN 465 HA -0.67 0.13 0.61 -0.75 4.76 4.07 1sliA1 ASN 465 HB2 -0.11 -0.02 0.13 -0.04 2.88 2.84 1sliA1 ASN 465 HB3 -0.12 -0.01 0.08 -0.04 2.79 2.70 1sliA1 ASN 465 HD21 -0.11 -0.06 -0.02 -0.04 7.03 6.80 1sliA1 ASN 465 HD22 -0.03 -0.01 -0.00 -0.04 7.74 7.66 1sliA1 LEU 466 H -0.20 0.67 0.42 -0.55 8.37 8.71 1sliA1 LEU 466 HA -0.01 0.10 0.68 -0.75 4.35 4.37 1sliA1 LEU 466 HB2 0.02 0.08 0.05 -0.04 1.64 1.75 1sliA1 LEU 466 HB3 0.02 -0.03 0.00 -0.04 1.64 1.60 1sliA1 LEU 466 HG 0.09 0.04 0.06 -0.04 1.64 1.78 1sliA1 LEU 466 HD13 0.08 0.00 -0.07 -0.04 0.93 0.90 1sliA1 LEU 466 HD23 0.30 -0.03 -0.10 -0.04 0.89 1.02 1sliA1 THR 467 H -0.00 0.24 0.24 -0.55 8.28 8.21 1sliA1 THR 467 HA 0.01 0.05 0.99 -0.75 4.39 4.69 1sliA1 THR 467 HB 0.01 0.09 0.06 -0.04 4.32 4.45 1sliA1 THR 467 HG23 -0.01 -0.01 -0.40 -0.04 1.22 0.76 1sliA1 CYS 468 H 0.04 0.60 0.29 -0.55 8.50 8.89 1sliA1 CYS 468 HA -0.01 0.12 0.57 -0.75 4.58 4.52 1sliA1 CYS 468 HB2 0.03 0.02 0.13 -0.04 2.97 3.11 1sliA1 CYS 468 HB3 0.01 0.11 0.01 -0.04 2.97 3.07 1sliA1 LYS 469 H -0.04 0.12 0.13 -0.55 8.42 8.08 1sliA1 LYS 469 HA -0.06 0.26 0.72 -0.75 4.32 4.49 1sliA1 LYS 469 HB2 -0.17 -0.07 0.12 -0.04 1.87 1.71 1sliA1 LYS 469 HB3 -0.18 0.11 -0.01 -0.04 1.79 1.68 1sliA1 LYS 469 HG2 -0.07 -0.10 -0.02 -0.04 1.46 1.24 1sliA1 LYS 469 HG3 -0.10 0.03 0.01 -0.04 1.46 1.36 1sliA1 LYS 469 HD2 -0.08 0.02 -0.26 -0.04 1.69 1.33 1sliA1 LYS 469 HD3 -0.05 -0.01 -0.37 -0.04 1.68 1.21 1sliA1 LYS 469 HE2 -0.04 -0.05 -0.09 -0.04 2.99 2.76 1sliA1 LYS 469 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 1sliA1 GLN 470 H -0.08 0.62 0.27 -0.55 8.47 8.74 1sliA1 GLN 470 HA -0.05 0.19 0.62 -0.75 4.36 4.38 1sliA1 GLN 470 HB2 -0.03 0.01 -0.02 -0.04 2.15 2.07 1sliA1 GLN 470 HB3 -0.07 -0.16 0.06 -0.04 2.02 1.81 1sliA1 GLN 470 HG2 -0.06 0.04 -0.19 -0.04 2.40 2.14 1sliA1 GLN 470 HG3 -0.04 0.17 -0.33 -0.04 2.39 2.15 1sliA1 GLN 470 HE21 0.01 -0.10 -0.06 -0.04 6.97 6.78 1sliA1 GLN 470 HE22 0.01 0.55 -0.12 -0.04 7.69 8.09 1sliA1 TYR 471 H -0.11 0.67 0.41 -0.55 8.29 8.71 1sliA1 TYR 471 HA -0.27 0.17 0.82 -0.75 4.56 4.53 1sliA1 TYR 471 HB2 -1.59 0.01 0.10 -0.04 3.06 1.54 1sliA1 TYR 471 HB3 -0.90 0.04 -0.10 -0.04 2.98 1.97 1sliA1 TYR 471 HD2 -0.23 0.05 -0.22 -0.04 7.15 6.71 1sliA1 TYR 471 HE2 -0.07 0.03 -0.04 -0.04 6.85 6.73 1sliA1 ASP 472 H -0.10 0.76 0.35 -0.55 8.40 8.86 1sliA1 ASP 472 HA -0.11 0.12 0.83 -0.75 4.63 4.71 1sliA1 ASP 472 HB2 -0.12 -0.03 -0.04 -0.04 2.71 2.48 1sliA1 ASP 472 HB3 -0.10 0.03 0.01 -0.04 2.70 2.61 1sliA1 TYR 473 H -0.50 0.24 0.12 -0.55 8.29 7.60 1sliA1 TYR 473 HA 0.01 0.42 0.98 -0.75 4.56 5.22 1sliA1 TYR 473 HB2 0.12 0.01 -0.14 -0.04 3.06 3.01 1sliA1 TYR 473 HB3 0.19 -0.02 -0.15 -0.04 2.98 2.96 1sliA1 TYR 473 HD2 0.32 -0.02 -0.22 -0.04 7.15 7.19 1sliA1 TYR 473 HE2 0.22 0.11 -0.05 -0.04 6.85 7.09 1sliA1 ASN 474 H -0.03 0.60 0.28 -0.55 8.53 8.83 1sliA1 ASN 474 HA -0.03 0.15 0.78 -0.75 4.76 4.91 1sliA1 ASN 474 HB2 -0.04 -0.02 -0.03 -0.04 2.88 2.75 1sliA1 ASN 474 HB3 -0.02 0.06 0.04 -0.04 2.79 2.82 1sliA1 ASN 474 HD21 -0.09 -0.01 -0.18 -0.04 7.03 6.70 1sliA1 ASN 474 HD22 -0.06 0.02 -0.20 -0.04 7.74 7.45 1sliA1 PHE 475 H 0.09 0.15 0.14 -0.55 8.34 8.17 1sliA1 PHE 475 HA -0.12 0.22 0.74 -0.75 4.62 4.72 1sliA1 PHE 475 HB2 -0.20 -0.05 0.14 -0.04 3.15 3.00 1sliA1 PHE 475 HB3 -0.16 0.17 -0.06 -0.04 3.06 2.97 1sliA1 PHE 475 HD2 -0.36 0.00 -0.27 -0.04 7.28 6.61 1sliA1 PHE 475 HE2 -1.59 0.05 -0.12 -0.04 7.38 5.68 1sliA1 PHE 475 HZ -0.73 0.17 -0.09 -0.04 7.32 6.63 1sliA1 SER 476 H 0.04 0.83 0.12 -0.55 8.46 8.89 1sliA1 SER 476 HA 0.02 0.11 0.74 -0.75 4.49 4.60 1sliA1 SER 476 HB2 -0.01 0.03 -0.01 -0.04 3.95 3.92 1sliA1 SER 476 HB3 -0.01 -0.01 0.20 -0.04 3.93 4.07 1sliA1 GLY 477 H 0.02 0.20 -0.06 -0.55 8.43 8.05 1sliA1 GLY 477 HA2 -0.01 0.05 0.34 -0.51 4.01 3.88 1sliA1 GLY 477 HA3 0.01 0.06 0.59 -0.51 4.01 4.15 1sliA1 ASN 478 H 0.02 0.15 0.20 -0.55 8.53 8.36 1sliA1 ASN 478 HA 0.02 0.13 0.54 -0.75 4.76 4.69 1sliA1 ASN 478 HB2 0.02 0.03 0.05 -0.04 2.88 2.95 1sliA1 ASN 478 HB3 0.03 0.03 0.06 -0.04 2.79 2.87 1sliA1 ASN 478 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 1sliA1 ASN 478 HD22 0.00 0.06 0.01 -0.04 7.74 7.78 1sliA1 ASN 479 H 0.08 0.32 -0.23 -0.55 8.53 8.14 1sliA1 ASN 479 HA 0.03 0.15 0.75 -0.75 4.76 4.94 1sliA1 ASN 479 HB2 -0.00 0.05 0.08 -0.04 2.88 2.97 1sliA1 ASN 479 HB3 -0.02 0.04 -0.04 -0.04 2.79 2.73 1sliA1 ASN 479 HD21 0.01 -0.03 0.03 -0.04 7.03 7.00 1sliA1 ASN 479 HD22 0.01 0.22 0.14 -0.04 7.74 8.07 1sliA1 LEU 480 H -0.13 0.20 0.10 -0.55 8.37 8.00 1sliA1 LEU 480 HA -0.76 0.11 0.52 -0.75 4.35 3.47 1sliA1 LEU 480 HB2 -0.47 0.05 -0.03 -0.04 1.64 1.14 1sliA1 LEU 480 HB3 -0.19 -0.01 0.05 -0.04 1.64 1.45 1sliA1 LEU 480 HG -1.00 0.06 -0.24 -0.04 1.64 0.41 1sliA1 LEU 480 HD13 0.13 -0.00 -0.31 -0.04 0.93 0.71 1sliA1 LEU 480 HD23 -0.26 -0.00 -0.39 -0.04 0.89 0.20 1sliA1 ILE 481 H -0.19 0.80 0.30 -0.55 8.25 8.62 1sliA1 ILE 481 HA -0.04 0.12 0.79 -0.75 4.18 4.29 1sliA1 ILE 481 HB -0.04 -0.00 0.14 -0.04 1.89 1.94 1sliA1 ILE 481 HG12 -0.07 0.10 -0.01 -0.04 1.49 1.48 1sliA1 ILE 481 HG13 -0.03 -0.03 -0.05 -0.04 1.21 1.06 1sliA1 ILE 481 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1sliA1 ILE 481 HD13 -0.03 0.00 -0.24 -0.04 0.88 0.56 1sliA1 GLU 482 H 0.04 0.23 0.15 -0.55 8.60 8.47 1sliA1 GLU 482 HA 0.17 0.35 1.01 -0.75 4.29 5.06 1sliA1 GLU 482 HB2 0.11 0.00 0.20 -0.04 2.09 2.36 1sliA1 GLU 482 HB3 0.24 -0.00 0.03 -0.04 1.99 2.22 1sliA1 GLU 482 HG2 0.32 0.03 -0.10 -0.04 2.34 2.55 1sliA1 GLU 482 HG3 0.09 0.02 -0.28 -0.04 2.34 2.13 1sliA1 SER 483 H 0.04 0.50 0.23 -0.55 8.46 8.68 1sliA1 SER 483 HA 0.00 0.17 1.01 -0.75 4.49 4.92 1sliA1 SER 483 HB2 -0.09 0.07 0.05 -0.04 3.95 3.94 1sliA1 SER 483 HB3 -0.02 -0.02 -0.13 -0.04 3.93 3.72 1sliA1 LYS 484 H -0.35 0.11 0.16 -0.55 8.42 7.78 1sliA1 LYS 484 HA -0.82 0.10 0.44 -0.75 4.32 3.30 1sliA1 LYS 484 HB2 -0.30 -0.03 0.10 -0.04 1.87 1.60 1sliA1 LYS 484 HB3 -0.39 0.09 0.05 -0.04 1.79 1.50 1sliA1 LYS 484 HG2 -1.76 0.00 -0.03 -0.04 1.46 -0.37 1sliA1 LYS 484 HG3 -0.41 -0.03 0.08 -0.04 1.46 1.06 1sliA1 LYS 484 HD2 -0.30 0.01 0.02 -0.04 1.69 1.38 1sliA1 LYS 484 HD3 -0.14 -0.00 0.02 -0.04 1.68 1.52 1sliA1 LYS 484 HE2 -0.17 0.02 0.02 -0.04 2.99 2.83 1sliA1 LYS 484 HE3 -0.11 -0.03 0.03 -0.04 2.99 2.84 1sliA1 THR 485 H -0.27 0.59 0.25 -0.55 8.28 8.31 1sliA1 THR 485 HA -0.13 0.18 0.79 -0.75 4.39 4.48 1sliA1 THR 485 HB -0.09 -0.12 0.21 -0.04 4.32 4.27 1sliA1 THR 485 HG23 -0.13 0.03 -0.09 -0.04 1.22 0.99 1sliA1 ASP 486 H -0.08 0.12 0.15 -0.55 8.40 8.05 1sliA1 ASP 486 HA -0.07 0.25 0.89 -0.75 4.63 4.94 1sliA1 ASP 486 HB2 -0.05 0.02 0.13 -0.04 2.71 2.77 1sliA1 ASP 486 HB3 -0.06 0.00 -0.00 -0.04 2.70 2.60 1sliA1 VAL 487 H -0.07 0.02 -0.03 -0.55 8.24 7.61 1sliA1 VAL 487 HA -0.03 0.10 0.58 -0.75 4.13 4.02 1sliA1 VAL 487 HB -0.05 -0.03 0.12 -0.04 2.12 2.11 1sliA1 VAL 487 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.76 1sliA1 VAL 487 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.88 1sliA1 ASP 488 H -0.02 0.14 0.21 -0.55 8.40 8.19 1sliA1 ASP 488 HA -0.02 0.26 0.74 -0.75 4.63 4.86 1sliA1 ASP 488 HB2 -0.01 -0.04 0.13 -0.04 2.71 2.75 1sliA1 ASP 488 HB3 -0.00 0.01 -0.05 -0.04 2.70 2.61 1sliA1 VAL 489 H 0.02 0.64 0.35 -0.55 8.24 8.70 1sliA1 VAL 489 HA 0.05 0.15 0.79 -0.75 4.13 4.36 1sliA1 VAL 489 HB 0.12 -0.07 0.02 -0.04 2.12 2.15 1sliA1 VAL 489 HG13 0.03 0.06 -0.21 -0.04 0.97 0.81 1sliA1 VAL 489 HG23 0.07 0.04 -0.28 -0.04 0.95 0.75 1sliA1 ASN 490 H 0.09 0.11 0.10 -0.55 8.53 8.28 1sliA1 ASN 490 HA 0.01 0.23 0.63 -0.75 4.76 4.87 1sliA1 ASN 490 HB2 0.07 -0.05 0.10 -0.04 2.88 2.95 1sliA1 ASN 490 HB3 -0.02 0.03 -0.00 -0.04 2.79 2.76 1sliA1 ASN 490 HD21 0.02 0.02 -0.00 -0.04 7.03 7.03 1sliA1 ASN 490 HD22 0.05 -0.02 0.02 -0.04 7.74 7.74 1sliA1 MET 491 H -0.00 0.67 0.22 -0.55 8.47 8.81 1sliA1 MET 491 HA 0.12 0.03 0.44 -0.75 4.52 4.36 1sliA1 MET 491 HB2 0.02 0.03 -0.28 -0.04 2.15 1.88 1sliA1 MET 491 HB3 -0.01 -0.03 0.02 -0.04 2.03 1.96 1sliA1 MET 491 HG2 -0.03 -0.01 -0.26 -0.04 2.63 2.29 1sliA1 MET 491 HG3 0.02 0.06 -0.11 -0.04 2.56 2.49 1sliA1 MET 491 HE3 -0.04 0.05 -0.05 -0.04 2.10 2.03 1sliA1 ASN 492 H -0.47 0.15 0.24 -0.55 8.53 7.90 1sliA1 ASN 492 HA -0.20 0.26 0.99 -0.75 4.76 5.06 1sliA1 ASN 492 HB2 -0.56 0.08 -0.03 -0.04 2.88 2.33 1sliA1 ASN 492 HB3 -1.98 -0.11 0.10 -0.04 2.79 0.76 1sliA1 ASN 492 HD21 0.32 0.20 0.05 -0.04 7.03 7.57 1sliA1 ASN 492 HD22 0.09 -0.08 -0.14 -0.04 7.74 7.58 1sliA1 ILE 493 H -0.20 0.55 0.29 -0.55 8.25 8.34 1sliA1 ILE 493 HA -0.18 0.23 0.42 -0.75 4.18 3.90 1sliA1 ILE 493 HB -0.37 -0.01 0.07 -0.04 1.89 1.54 1sliA1 ILE 493 HG12 -0.34 0.10 0.16 -0.04 1.49 1.36 1sliA1 ILE 493 HG13 -1.56 0.01 -0.15 -0.04 1.21 -0.54 1sliA1 ILE 493 HG23 -0.09 0.03 -0.01 -0.04 0.93 0.82 1sliA1 ILE 493 HD13 -0.56 -0.00 -0.05 -0.04 0.88 0.23 1sliA1 PHE 494 H -0.32 -0.01 -0.51 -0.55 8.34 6.95 1sliA1 PHE 494 HA -0.15 0.26 0.87 -0.75 4.62 4.85 1sliA1 PHE 494 HB2 -0.51 -0.05 -0.01 -0.04 3.15 2.55 1sliA1 PHE 494 HB3 -0.37 -0.01 0.13 -0.04 3.06 2.76 1sliA1 PHE 494 HD2 -0.06 0.03 -0.04 -0.04 7.28 7.17 1sliA1 PHE 494 HE2 -0.56 0.06 -0.07 -0.04 7.38 6.76 1sliA1 PHE 494 HZ -0.74 -0.01 -0.07 -0.04 7.32 6.46 1sliA1 TYR 495 H -0.09 0.50 -0.07 -0.55 8.29 8.08 1sliA1 TYR 495 HA -0.13 0.09 0.78 -0.75 4.56 4.55 1sliA1 TYR 495 HB2 -0.05 0.10 0.11 -0.04 3.06 3.18 1sliA1 TYR 495 HB3 -0.03 -0.06 0.08 -0.04 2.98 2.93 1sliA1 TYR 495 HD2 -0.13 0.07 -0.15 -0.04 7.15 6.90 1sliA1 TYR 495 HE2 -0.13 0.20 0.01 -0.04 6.85 6.89 1sliA1 LYS 496 H -0.01 0.16 0.20 -0.55 8.42 8.22 1sliA1 LYS 496 HA -0.03 0.20 0.38 -0.75 4.32 4.12 1sliA1 LYS 496 HB2 -0.06 0.05 0.09 -0.04 1.87 1.90 1sliA1 LYS 496 HB3 -0.08 0.06 0.10 -0.04 1.79 1.83 1sliA1 LYS 496 HG2 -0.12 -0.02 0.15 -0.04 1.46 1.42 1sliA1 LYS 496 HG3 -0.06 -0.01 -0.11 -0.04 1.46 1.24 1sliA1 LYS 496 HD2 -0.11 0.01 -0.02 -0.04 1.69 1.53 1sliA1 LYS 496 HD3 -0.15 0.03 0.06 -0.04 1.68 1.57 1sliA1 LYS 496 HE2 -0.53 0.03 0.01 -0.04 2.99 2.45 1sliA1 LYS 496 HE3 -0.56 -0.02 -0.02 -0.04 2.99 2.35 1sliA1 ASN 497 H 0.04 -0.02 -0.19 -0.55 8.53 7.82 1sliA1 ASN 497 HA -0.06 0.30 0.80 -0.75 4.76 5.05 1sliA1 ASN 497 HB2 0.07 -0.04 0.06 -0.04 2.88 2.93 1sliA1 ASN 497 HB3 -0.01 -0.01 0.18 -0.04 2.79 2.91 1sliA1 ASN 497 HD21 0.31 0.01 -0.01 -0.04 7.03 7.30 1sliA1 ASN 497 HD22 0.24 0.01 0.03 -0.04 7.74 7.98 1sliA1 SER 498 H -0.04 0.36 -0.51 -0.55 8.46 7.73 1sliA1 SER 498 HA -0.09 0.00 0.54 -0.75 4.49 4.18 1sliA1 SER 498 HB2 -0.04 0.01 0.01 -0.04 3.95 3.89 1sliA1 SER 498 HB3 -0.08 0.21 -0.10 -0.04 3.93 3.93 1sliA1 VAL 499 H -0.21 0.08 0.09 -0.55 8.24 7.66 1sliA1 VAL 499 HA -1.16 0.15 0.40 -0.75 4.13 2.77 1sliA1 VAL 499 HB -0.89 -0.04 0.09 -0.04 2.12 1.23 1sliA1 VAL 499 HG13 -0.42 0.02 0.03 -0.04 0.97 0.56 1sliA1 VAL 499 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.83 1sliA1 PHE 500 H -0.06 0.09 -0.28 -0.55 8.34 7.53 1sliA1 PHE 500 HA -0.11 0.25 0.74 -0.75 4.62 4.75 1sliA1 PHE 500 HB2 -0.11 -0.09 -0.01 -0.04 3.15 2.90 1sliA1 PHE 500 HB3 -0.09 0.04 -0.17 -0.04 3.06 2.79 1sliA1 PHE 500 HD2 -0.20 -0.01 -0.26 -0.04 7.28 6.77 1sliA1 PHE 500 HE2 -1.79 -0.03 -0.12 -0.04 7.38 5.41 1sliA1 PHE 500 HZ -0.82 -0.03 -0.07 -0.04 7.32 6.35 1sliA1 LYS 501 H 0.03 0.63 0.20 -0.55 8.42 8.71 1sliA1 LYS 501 HA -0.04 0.28 1.08 -0.75 4.32 4.88 1sliA1 LYS 501 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.83 1sliA1 LYS 501 HB3 0.01 0.12 0.02 -0.04 1.79 1.89 1sliA1 LYS 501 HG2 -0.07 0.02 -0.20 -0.04 1.46 1.17 1sliA1 LYS 501 HG3 -0.12 -0.08 -0.27 -0.04 1.46 0.95 1sliA1 LYS 501 HD2 -0.10 0.04 -0.02 -0.04 1.69 1.57 1sliA1 LYS 501 HD3 -0.07 -0.04 -0.05 -0.04 1.68 1.49 1sliA1 LYS 501 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1sliA1 LYS 501 HE3 -0.04 0.02 0.06 -0.04 2.99 2.98 1sliA1 ALA 502 H -0.11 0.52 0.29 -0.55 8.40 8.56 1sliA1 ALA 502 HA 0.07 0.16 0.60 -0.75 4.34 4.41 1sliA1 ALA 502 HB3 -0.25 -0.03 0.05 -0.04 1.41 1.14 1sliA1 PHE 503 H 0.26 0.16 0.21 -0.55 8.34 8.42 1sliA1 PHE 503 HA -0.07 0.10 0.41 -0.75 4.62 4.31 1sliA1 PHE 503 HB2 -0.37 -0.01 0.11 -0.04 3.15 2.84 1sliA1 PHE 503 HB3 0.01 -0.04 0.14 -0.04 3.06 3.13 1sliA1 PHE 503 HD2 -0.68 -0.01 -0.16 -0.04 7.28 6.39 1sliA1 PHE 503 HE2 -0.11 0.07 -0.30 -0.04 7.38 7.00 1sliA1 PHE 503 HZ -0.06 0.13 -0.10 -0.04 7.32 7.24 1sliA1 PRO 504 HA -0.05 0.15 0.47 -0.51 4.44 4.50 1sliA1 PRO 504 HB2 -0.18 0.03 0.23 -0.04 2.28 2.32 1sliA1 PRO 504 HB3 -0.10 0.05 0.10 -0.04 2.02 2.03 1sliA1 PRO 504 HG2 -0.63 -0.02 0.04 -0.04 2.03 1.39 1sliA1 PRO 504 HG3 -0.19 0.02 0.08 -0.04 2.03 1.90 1sliA1 PRO 504 HD2 -0.89 0.01 0.15 -0.04 3.68 2.91 1sliA1 PRO 504 HD3 -0.00 0.21 0.19 -0.04 3.65 4.01 1sliA1 THR 505 H -0.07 0.41 -0.16 -0.55 8.28 7.91 1sliA1 THR 505 HA -0.12 0.06 0.87 -0.75 4.39 4.44 1sliA1 THR 505 HB 0.04 -0.04 -0.15 -0.04 4.32 4.13 1sliA1 THR 505 HG23 -0.19 0.03 -0.30 -0.04 1.22 0.71 1sliA1 ASN 506 H -0.12 0.18 0.18 -0.55 8.53 8.22 1sliA1 ASN 506 HA -0.08 0.26 0.95 -0.75 4.76 5.14 1sliA1 ASN 506 HB2 -0.07 -0.03 0.02 -0.04 2.88 2.76 1sliA1 ASN 506 HB3 -0.07 -0.04 0.00 -0.04 2.79 2.65 1sliA1 ASN 506 HD21 -0.05 0.44 -0.11 -0.04 7.03 7.26 1sliA1 ASN 506 HD22 -0.05 0.09 -0.06 -0.04 7.74 7.67 1sliA1 TYR 507 H 0.04 0.53 0.37 -0.55 8.29 8.68 1sliA1 TYR 507 HA 0.00 0.23 0.90 -0.75 4.56 4.94 1sliA1 TYR 507 HB2 -0.14 -0.02 0.06 -0.04 3.06 2.92 1sliA1 TYR 507 HB3 0.01 -0.12 0.08 -0.04 2.98 2.91 1sliA1 TYR 507 HD2 0.07 -0.01 -0.04 -0.04 7.15 7.12 1sliA1 TYR 507 HE2 0.07 0.10 0.01 -0.04 6.85 6.98 1sliA1 LEU 508 H 0.10 0.11 0.19 -0.55 8.37 8.21 1sliA1 LEU 508 HA 0.04 0.24 0.99 -0.75 4.35 4.86 1sliA1 LEU 508 HB2 -0.06 -0.17 0.08 -0.04 1.64 1.45 1sliA1 LEU 508 HB3 0.01 0.05 -0.01 -0.04 1.64 1.65 1sliA1 LEU 508 HG -0.04 0.07 -0.20 -0.04 1.64 1.43 1sliA1 LEU 508 HD13 0.03 -0.02 -0.21 -0.04 0.93 0.70 1sliA1 LEU 508 HD23 -0.02 0.03 -0.11 -0.04 0.89 0.75 1sliA1 ALA 509 H 0.09 0.63 0.30 -0.55 8.40 8.88 1sliA1 ALA 509 HA 0.08 0.24 1.09 -0.75 4.34 4.99 1sliA1 ALA 509 HB3 0.13 -0.00 -0.05 -0.04 1.41 1.44 1sliA1 MET 510 H 0.04 0.37 0.33 -0.55 8.47 8.67 1sliA1 MET 510 HA -0.15 0.36 0.76 -0.75 4.52 4.73 1sliA1 MET 510 HB2 -0.67 0.02 0.06 -0.04 2.15 1.52 1sliA1 MET 510 HB3 -0.04 -0.04 -0.31 -0.04 2.03 1.59 1sliA1 MET 510 HG2 0.06 -0.03 -0.15 -0.04 2.63 2.47 1sliA1 MET 510 HG3 0.10 -0.02 -0.06 -0.04 2.56 2.54 1sliA1 MET 510 HE3 0.61 -0.01 -0.15 -0.04 2.10 2.51 1sliA1 ARG 511 H -0.10 0.51 0.38 -0.55 8.46 8.70 1sliA1 ARG 511 HA 0.07 0.21 0.64 -0.75 4.34 4.51 1sliA1 ARG 511 HB2 -0.17 -0.06 0.02 -0.04 1.90 1.65 1sliA1 ARG 511 HB3 0.18 -0.03 0.06 -0.04 1.80 1.98 1sliA1 ARG 511 HG2 -0.03 0.16 -0.11 -0.04 1.67 1.64 1sliA1 ARG 511 HG3 -0.18 -0.11 -0.29 -0.04 1.67 1.05 1sliA1 ARG 511 HD2 -0.39 -0.09 -0.07 -0.04 3.22 2.63 1sliA1 ARG 511 HD3 -0.03 0.17 -0.05 -0.04 3.22 3.28 1sliA1 TYR 512 H -0.05 0.13 0.24 -0.55 8.29 8.05 1sliA1 TYR 512 HA 0.04 0.34 1.18 -0.75 4.56 5.37 1sliA1 TYR 512 HB2 -0.47 0.08 0.13 -0.04 3.06 2.77 1sliA1 TYR 512 HB3 0.09 0.02 -0.03 -0.04 2.98 3.01 1sliA1 TYR 512 HD2 0.00 0.00 -0.21 -0.04 7.15 6.90 1sliA1 TYR 512 HE2 0.03 0.00 -0.05 -0.04 6.85 6.79 1sliA1 SER 513 H -0.20 0.65 0.38 -0.55 8.46 8.73 1sliA1 SER 513 HA -0.37 0.16 0.87 -0.75 4.49 4.40 1sliA1 SER 513 HB2 -2.07 0.18 -0.06 -0.04 3.95 1.95 1sliA1 SER 513 HB3 -1.19 0.01 0.06 -0.04 3.93 2.78 1sliA1 ASP 514 H -0.15 0.23 0.16 -0.55 8.40 8.10 1sliA1 ASP 514 HA -0.11 0.22 0.86 -0.75 4.63 4.85 1sliA1 ASP 514 HB2 -0.02 0.00 0.07 -0.04 2.71 2.71 1sliA1 ASP 514 HB3 -0.04 0.08 0.15 -0.04 2.70 2.85 1sliA1 ASP 515 H -0.24 -0.01 -0.06 -0.55 8.40 7.54 1sliA1 ASP 515 HA -0.08 0.34 0.91 -0.75 4.63 5.05 1sliA1 ASP 515 HB2 -0.08 0.06 0.18 -0.04 2.71 2.84 1sliA1 ASP 515 HB3 -0.08 0.11 -0.05 -0.04 2.70 2.63 1sliA1 GLU 516 H -0.17 0.20 -0.19 -0.55 8.60 7.89 1sliA1 GLU 516 HA -0.08 0.06 0.25 -0.75 4.29 3.77 1sliA1 GLU 516 HB2 -0.00 0.15 -0.13 -0.04 2.09 2.06 1sliA1 GLU 516 HB3 0.06 0.00 0.09 -0.04 1.99 2.11 1sliA1 GLU 516 HG2 -0.00 0.04 -0.04 -0.04 2.34 2.29 1sliA1 GLU 516 HG3 -0.03 -0.01 -0.26 -0.04 2.34 2.00 1sliA1 GLY 517 H -0.57 -0.04 -0.23 -0.55 8.43 7.04 1sliA1 GLY 517 HA2 -0.93 0.03 0.13 -0.51 4.01 2.73 1sliA1 GLY 517 HA3 0.07 0.21 0.48 -0.51 4.01 4.25 1sliA1 ALA 518 H -0.15 0.26 -0.33 -0.55 8.40 7.64 1sliA1 ALA 518 HA 0.02 0.11 0.46 -0.75 4.34 4.18 1sliA1 ALA 518 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.37 1sliA1 SER 519 H -0.31 0.03 -0.14 -0.55 8.46 7.49 1sliA1 SER 519 HA 0.00 0.20 0.52 -0.75 4.49 4.45 1sliA1 SER 519 HB2 -0.04 0.06 0.05 -0.04 3.95 3.98 1sliA1 SER 519 HB3 -0.04 0.10 -0.18 -0.04 3.93 3.76 1sliA1 TRP 520 H 0.13 0.27 0.14 -0.55 7.97 7.96 1sliA1 TRP 520 HA -0.19 0.21 1.00 -0.75 4.62 4.88 1sliA1 TRP 520 HB2 -0.14 0.04 0.01 -0.04 3.23 3.10 1sliA1 TRP 520 HB3 -0.19 0.05 0.01 -0.04 3.23 3.06 1sliA1 TRP 520 HD1 -0.14 0.02 -0.26 -0.04 7.22 6.80 1sliA1 TRP 520 HE1 -0.39 0.12 -0.14 -0.04 10.20 9.74 1sliA1 TRP 520 HE3 -0.18 -0.02 -0.53 -0.04 7.59 6.82 1sliA1 TRP 520 HZ2 -1.70 0.03 -0.17 -0.04 7.44 5.56 1sliA1 TRP 520 HZ3 -0.12 0.03 -0.27 -0.04 7.13 6.73 1sliA1 TRP 520 HH2 -0.23 0.01 -0.24 -0.04 7.19 6.69 1sliA1 SER 521 H -0.20 0.44 0.33 -0.55 8.46 8.49 1sliA1 SER 521 HA -0.19 0.03 0.48 -0.75 4.49 4.06 1sliA1 SER 521 HB2 -0.39 -0.04 0.19 -0.04 3.95 3.67 1sliA1 SER 521 HB3 -1.43 -0.01 0.16 -0.04 3.93 2.61 1sliA1 ASP 522 H -0.05 0.01 0.18 -0.55 8.40 7.99 1sliA1 ASP 522 HA 0.01 0.07 0.44 -0.75 4.63 4.40 1sliA1 ASP 522 HB2 0.03 -0.04 0.09 -0.04 2.71 2.75 1sliA1 ASP 522 HB3 0.03 0.17 0.20 -0.04 2.70 3.06 1sliA1 LEU 523 H 0.08 0.42 0.33 -0.55 8.37 8.66 1sliA1 LEU 523 HA 0.07 0.12 0.51 -0.75 4.35 4.30 1sliA1 LEU 523 HB2 0.14 -0.00 0.22 -0.04 1.64 1.96 1sliA1 LEU 523 HB3 0.34 -0.02 0.15 -0.04 1.64 2.07 1sliA1 LEU 523 HG 0.21 -0.05 -0.20 -0.04 1.64 1.56 1sliA1 LEU 523 HD13 0.04 0.02 -0.04 -0.04 0.93 0.91 1sliA1 LEU 523 HD23 0.32 -0.01 -0.08 -0.04 0.89 1.08 1sliA1 ASP 524 H 0.12 0.61 0.38 -0.55 8.40 8.96 1sliA1 ASP 524 HA 0.22 0.11 0.89 -0.75 4.63 5.10 1sliA1 ASP 524 HB2 0.20 0.02 -0.01 -0.04 2.71 2.88 1sliA1 ASP 524 HB3 0.17 0.02 0.16 -0.04 2.70 3.01 1sliA1 ILE 525 H 0.23 0.21 0.08 -0.55 8.25 8.23 1sliA1 ILE 525 HA 0.11 0.27 0.90 -0.75 4.18 4.70 1sliA1 ILE 525 HB 0.18 -0.01 0.18 -0.04 1.89 2.20 1sliA1 ILE 525 HG12 0.01 0.02 -0.09 -0.04 1.49 1.39 1sliA1 ILE 525 HG13 0.06 -0.03 -0.14 -0.04 1.21 1.06 1sliA1 ILE 525 HG23 0.24 -0.01 -0.05 -0.04 0.93 1.07 1sliA1 ILE 525 HD13 -0.40 0.01 -0.05 -0.04 0.88 0.40 1sliA1 VAL 526 H 0.03 0.43 0.16 -0.55 8.24 8.32 1sliA1 VAL 526 HA 0.02 0.16 0.67 -0.75 4.13 4.22 1sliA1 VAL 526 HB 0.04 -0.06 0.05 -0.04 2.12 2.12 1sliA1 VAL 526 HG13 0.05 0.05 -0.18 -0.04 0.97 0.85 1sliA1 VAL 526 HG23 -0.13 0.02 -0.21 -0.04 0.95 0.59 1sliA1 SER 527 H -0.09 0.18 -0.17 -0.55 8.46 7.83 1sliA1 SER 527 HA -1.31 0.14 0.56 -0.75 4.49 3.12 1sliA1 SER 527 HB2 -0.23 0.10 0.21 -0.04 3.95 3.99 1sliA1 SER 527 HB3 -0.20 0.01 0.09 -0.04 3.93 3.79 1sliA1 SER 528 H -0.61 0.29 -0.47 -0.55 8.46 7.13 1sliA1 SER 528 HA -1.99 0.11 0.34 -0.75 4.49 2.19 1sliA1 SER 528 HB2 -0.58 -0.04 0.02 -0.04 3.95 3.31 1sliA1 SER 528 HB3 -0.71 0.04 -0.00 -0.04 3.93 3.21 1sliA1 PHE 529 H -0.84 0.11 -0.34 -0.55 8.34 6.72 1sliA1 PHE 529 HA -0.11 0.13 0.51 -0.75 4.62 4.39 1sliA1 PHE 529 HB2 0.02 -0.03 0.10 -0.04 3.15 3.20 1sliA1 PHE 529 HB3 -0.02 0.01 0.05 -0.04 3.06 3.06 1sliA1 PHE 529 HD2 -0.14 0.08 -0.35 -0.04 7.28 6.83 1sliA1 PHE 529 HE2 -0.04 -0.02 -0.20 -0.04 7.38 7.07 1sliA1 PHE 529 HZ -0.03 -0.03 -0.23 -0.04 7.32 6.99 1sliA1 LYS 530 H -0.26 0.42 -0.51 -0.55 8.42 7.52 1sliA1 LYS 530 HA -0.09 0.00 0.35 -0.75 4.32 3.83 1sliA1 LYS 530 HB2 -0.15 -0.03 0.13 -0.04 1.87 1.78 1sliA1 LYS 530 HB3 -0.08 0.02 0.14 -0.04 1.79 1.83 1sliA1 LYS 530 HG2 -0.07 0.10 -0.32 -0.04 1.46 1.13 1sliA1 LYS 530 HG3 -0.11 -0.12 -0.08 -0.04 1.46 1.10 1sliA1 LYS 530 HD2 -0.15 -0.04 0.07 -0.04 1.69 1.54 1sliA1 LYS 530 HD3 -0.11 0.14 0.10 -0.04 1.68 1.78 1sliA1 LYS 530 HE2 -0.08 -0.27 -0.21 -0.04 2.99 2.40 1sliA1 LYS 530 HE3 -0.12 0.02 0.04 -0.04 2.99 2.89 1sliA1 PRO 531 HA 0.01 0.01 0.40 -0.51 4.44 4.34 1sliA1 PRO 531 HB2 -0.02 -0.05 0.06 -0.04 2.28 2.23 1sliA1 PRO 531 HB3 0.03 -0.02 0.08 -0.04 2.02 2.06 1sliA1 PRO 531 HG2 0.08 -0.02 0.03 -0.04 2.03 2.07 1sliA1 PRO 531 HG3 0.10 0.10 0.07 -0.04 2.03 2.26 1sliA1 PRO 531 HD2 -0.16 0.07 0.11 -0.04 3.68 3.66 1sliA1 PRO 531 HD3 -0.29 0.21 0.21 -0.04 3.65 3.74 1sliA1 GLU 532 H -0.00 0.14 0.18 -0.55 8.60 8.37 1sliA1 GLU 532 HA -0.02 0.01 0.42 -0.75 4.29 3.94 1sliA1 GLU 532 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.15 1sliA1 GLU 532 HB3 -0.03 0.03 0.15 -0.04 1.99 2.11 1sliA1 GLU 532 HG2 -0.02 -0.05 0.13 -0.04 2.34 2.35 1sliA1 GLU 532 HG3 -0.01 0.08 0.11 -0.04 2.34 2.48 1sliA1 VAL 533 H -0.01 -0.05 -0.46 -0.55 8.24 7.17 1sliA1 VAL 533 HA -0.01 0.21 0.57 -0.75 4.13 4.15 1sliA1 VAL 533 HB 0.00 -0.05 -0.01 -0.04 2.12 2.02 1sliA1 VAL 533 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.77 1sliA1 VAL 533 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 1sliA1 SER 534 H -0.03 0.48 -0.38 -0.55 8.46 7.99 1sliA1 SER 534 HA -0.08 0.15 0.87 -0.75 4.49 4.68 1sliA1 SER 534 HB2 -0.14 0.08 -0.04 -0.04 3.95 3.81 1sliA1 SER 534 HB3 -0.07 -0.22 0.01 -0.04 3.93 3.61 1sliA1 LYS 535 H -0.18 0.55 0.36 -0.55 8.42 8.60 1sliA1 LYS 535 HA -0.01 0.10 0.50 -0.75 4.32 4.15 1sliA1 LYS 535 HB2 -0.06 -0.04 0.10 -0.04 1.87 1.83 1sliA1 LYS 535 HB3 -0.21 -0.11 0.24 -0.04 1.79 1.67 1sliA1 LYS 535 HG2 0.17 0.01 -0.17 -0.04 1.46 1.42 1sliA1 LYS 535 HG3 0.04 0.14 -0.06 -0.04 1.46 1.54 1sliA1 LYS 535 HD2 0.04 -0.07 0.01 -0.04 1.69 1.63 1sliA1 LYS 535 HD3 0.10 -0.09 0.03 -0.04 1.68 1.68 1sliA1 LYS 535 HE2 0.11 -0.08 0.03 -0.04 2.99 3.01 1sliA1 LYS 535 HE3 0.20 0.15 0.05 -0.04 2.99 3.35 1sliA1 PHE 536 H -0.45 0.12 0.25 -0.55 8.34 7.71 1sliA1 PHE 536 HA -0.10 0.21 0.69 -0.75 4.62 4.66 1sliA1 PHE 536 HB2 -0.11 -0.06 0.01 -0.04 3.15 2.95 1sliA1 PHE 536 HB3 -0.07 0.17 -0.08 -0.04 3.06 3.03 1sliA1 PHE 536 HD2 -0.12 0.13 -0.21 -0.04 7.28 7.04 1sliA1 PHE 536 HE2 -0.02 0.04 -0.19 -0.04 7.38 7.17 1sliA1 PHE 536 HZ 0.14 0.20 -0.17 -0.04 7.32 7.46 1sliA1 LEU 537 H 0.03 0.31 -0.04 -0.55 8.37 8.13 1sliA1 LEU 537 HA -0.04 0.21 0.66 -0.75 4.35 4.42 1sliA1 LEU 537 HB2 -0.12 0.01 -0.09 -0.04 1.64 1.39 1sliA1 LEU 537 HB3 -0.09 0.02 0.06 -0.04 1.64 1.60 1sliA1 LEU 537 HG -0.05 -0.01 -0.24 -0.04 1.64 1.29 1sliA1 LEU 537 HD13 -0.08 0.03 -0.17 -0.04 0.93 0.66 1sliA1 LEU 537 HD23 -0.30 -0.02 -0.12 -0.04 0.89 0.41 1sliA1 VAL 538 H -0.15 0.60 0.19 -0.55 8.24 8.33 1sliA1 VAL 538 HA -0.09 0.17 0.87 -0.75 4.13 4.33 1sliA1 VAL 538 HB -0.19 -0.00 0.09 -0.04 2.12 1.98 1sliA1 VAL 538 HG13 -0.14 -0.03 -0.20 -0.04 0.97 0.56 1sliA1 VAL 538 HG23 -0.77 0.02 -0.16 -0.04 0.95 0.00 1sliA1 VAL 539 H -0.06 0.10 0.11 -0.55 8.24 7.84 1sliA1 VAL 539 HA -0.03 0.21 0.70 -0.75 4.13 4.26 1sliA1 VAL 539 HB -0.01 0.11 -0.07 -0.04 2.12 2.12 1sliA1 VAL 539 HG13 -0.01 -0.03 -0.14 -0.04 0.97 0.75 1sliA1 VAL 539 HG23 0.06 -0.01 -0.24 -0.04 0.95 0.71 1sliA1 GLY 540 H 0.04 0.61 0.09 -0.55 8.43 8.62 1sliA1 GLY 540 HA2 0.20 0.07 0.79 -0.51 4.01 4.56 1sliA1 GLY 540 HA3 0.08 -0.05 0.39 -0.51 4.01 3.91 1sliA1 PRO 541 HA 0.11 0.12 0.27 -0.51 4.44 4.42 1sliA1 PRO 541 HB2 0.17 0.08 -0.07 -0.04 2.28 2.41 1sliA1 PRO 541 HB3 0.15 -0.11 -0.04 -0.04 2.02 1.97 1sliA1 PRO 541 HG2 0.12 0.02 0.08 -0.04 2.03 2.22 1sliA1 PRO 541 HG3 0.29 -0.07 0.07 -0.04 2.03 2.27 1sliA1 PRO 541 HD2 0.16 -0.01 0.23 -0.04 3.68 4.02 1sliA1 PRO 541 HD3 0.18 0.21 0.06 -0.04 3.65 4.06 1sliA1 GLY 542 H 0.13 0.53 0.36 -0.55 8.43 8.90 1sliA1 GLY 542 HA2 0.13 0.07 0.55 -0.51 4.01 4.26 1sliA1 GLY 542 HA3 0.11 0.14 0.93 -0.51 4.01 4.68 1sliA1 ILE 543 H 0.13 0.25 0.37 -0.55 8.25 8.46 1sliA1 ILE 543 HA 0.19 0.06 1.19 -0.75 4.18 4.86 1sliA1 ILE 543 HB 0.18 0.03 0.34 -0.04 1.89 2.40 1sliA1 ILE 543 HG12 0.15 -0.08 0.27 -0.04 1.49 1.78 1sliA1 ILE 543 HG13 0.15 0.09 0.04 -0.04 1.21 1.45 1sliA1 ILE 543 HG23 0.18 -0.04 -0.00 -0.04 0.93 1.03 1sliA1 ILE 543 HD13 0.15 0.00 0.21 -0.04 0.88 1.20 1sliA1 GLY 544 H 0.21 0.40 0.37 -0.55 8.43 8.86 1sliA1 GLY 544 HA2 0.13 0.17 0.98 -0.51 4.01 4.77 1sliA1 GLY 544 HA3 0.16 -0.03 0.45 -0.51 4.01 4.07 1sliA1 LYS 545 H 0.17 0.61 0.39 -0.55 8.42 9.04 1sliA1 LYS 545 HA 0.15 0.11 0.91 -0.75 4.32 4.73 1sliA1 LYS 545 HB2 0.14 0.19 -0.18 -0.04 1.87 1.99 1sliA1 LYS 545 HB3 0.15 -0.05 -0.01 -0.04 1.79 1.84 1sliA1 LYS 545 HG2 0.12 -0.05 -0.30 -0.04 1.46 1.19 1sliA1 LYS 545 HG3 0.10 -0.05 -0.40 -0.04 1.46 1.07 1sliA1 LYS 545 HD2 0.09 -0.06 -0.04 -0.04 1.69 1.63 1sliA1 LYS 545 HD3 0.11 -0.08 0.16 -0.04 1.68 1.83 1sliA1 LYS 545 HE2 0.13 0.16 0.15 -0.04 2.99 3.39 1sliA1 LYS 545 HE3 0.12 -0.02 0.07 -0.04 2.99 3.12 1sliA1 GLN 546 H 0.12 0.22 0.21 -0.55 8.47 8.48 1sliA1 GLN 546 HA 0.10 0.38 1.08 -0.75 4.36 5.16 1sliA1 GLN 546 HB2 0.15 -0.00 0.09 -0.04 2.15 2.34 1sliA1 GLN 546 HB3 0.12 -0.05 0.17 -0.04 2.02 2.22 1sliA1 GLN 546 HG2 0.07 0.09 -0.31 -0.04 2.40 2.21 1sliA1 GLN 546 HG3 0.07 0.18 -0.25 -0.04 2.39 2.35 1sliA1 GLN 546 HE21 0.18 -0.28 0.09 -0.04 6.97 6.91 1sliA1 GLN 546 HE22 0.10 0.48 0.08 -0.04 7.69 8.31 1sliA1 ILE 547 H 0.03 0.57 0.17 -0.55 8.25 8.47 1sliA1 ILE 547 HA 0.02 0.02 0.49 -0.75 4.18 3.96 1sliA1 ILE 547 HB -0.02 0.06 0.12 -0.04 1.89 2.00 1sliA1 ILE 547 HG12 -0.01 -0.01 -0.08 -0.04 1.49 1.36 1sliA1 ILE 547 HG13 -0.00 0.10 -0.00 -0.04 1.21 1.27 1sliA1 ILE 547 HG23 -0.03 -0.04 -0.07 -0.04 0.93 0.75 1sliA1 ILE 547 HD13 -0.09 0.01 -0.05 -0.04 0.88 0.71 1sliA1 SER 548 H 0.02 0.14 0.24 -0.55 8.46 8.31 1sliA1 SER 548 HA 0.03 0.14 0.79 -0.75 4.49 4.69 1sliA1 SER 548 HB2 0.02 0.00 0.12 -0.04 3.95 4.05 1sliA1 SER 548 HB3 0.03 0.05 0.11 -0.04 3.93 4.08 1sliA1 THR 549 H -0.00 0.12 0.05 -0.55 8.28 7.90 1sliA1 THR 549 HA -0.00 0.21 0.73 -0.75 4.39 4.57 1sliA1 THR 549 HB 0.00 0.09 -0.21 -0.04 4.32 4.16 1sliA1 THR 549 HG23 -0.00 0.04 -0.24 -0.04 1.22 0.97 1sliA1 GLY 550 H -0.01 0.14 0.14 -0.55 8.43 8.15 1sliA1 GLY 550 HA2 -0.02 0.06 0.37 -0.51 4.01 3.91 1sliA1 GLY 550 HA3 -0.03 0.17 0.65 -0.51 4.01 4.29 1sliA1 GLU 551 H -0.04 0.16 0.16 -0.55 8.60 8.33 1sliA1 GLU 551 HA -0.03 0.10 0.36 -0.75 4.29 3.96 1sliA1 GLU 551 HB2 -0.06 -0.03 0.12 -0.04 2.09 2.09 1sliA1 GLU 551 HB3 -0.06 0.05 -0.01 -0.04 1.99 1.94 1sliA1 GLU 551 HG2 -0.03 -0.04 0.08 -0.04 2.34 2.30 1sliA1 GLU 551 HG3 -0.04 0.01 0.05 -0.04 2.34 2.32 1sliA1 ASN 552 H -0.07 0.07 -0.32 -0.55 8.53 7.67 1sliA1 ASN 552 HA -0.08 0.27 0.83 -0.75 4.76 5.02 1sliA1 ASN 552 HB2 -0.11 -0.02 -0.00 -0.04 2.88 2.71 1sliA1 ASN 552 HB3 -0.13 0.01 0.13 -0.04 2.79 2.75 1sliA1 ASN 552 HD21 -0.14 -0.00 -0.12 -0.04 7.03 6.72 1sliA1 ASN 552 HD22 -0.14 0.04 -0.04 -0.04 7.74 7.55 1sliA1 ALA 553 H -0.03 0.38 -0.56 -0.55 8.40 7.64 1sliA1 ALA 553 HA -0.01 -0.00 0.07 -0.75 4.34 3.64 1sliA1 ALA 553 HB3 -0.00 -0.00 -0.18 -0.04 1.41 1.18 1sliA1 GLY 554 H 0.01 0.73 0.27 -0.55 8.43 8.90 1sliA1 GLY 554 HA2 0.05 -0.08 0.37 -0.51 4.01 3.83 1sliA1 GLY 554 HA3 -0.00 0.15 0.74 -0.51 4.01 4.39 1sliA1 ARG 555 H -0.05 0.53 -0.09 -0.55 8.46 8.30 1sliA1 ARG 555 HA -0.10 0.12 0.64 -0.75 4.34 4.25 1sliA1 ARG 555 HB2 -0.11 0.00 0.10 -0.04 1.90 1.85 1sliA1 ARG 555 HB3 -0.08 -0.02 0.15 -0.04 1.80 1.82 1sliA1 ARG 555 HG2 -0.02 0.01 -0.33 -0.04 1.67 1.28 1sliA1 ARG 555 HG3 -0.03 -0.07 -0.05 -0.04 1.67 1.49 1sliA1 ARG 555 HD2 -0.26 -0.02 0.01 -0.04 3.22 2.92 1sliA1 ARG 555 HD3 -0.48 0.05 -0.06 -0.04 3.22 2.70 1sliA1 LEU 556 H -0.08 0.46 0.45 -0.55 8.37 8.65 1sliA1 LEU 556 HA 0.11 0.17 0.85 -0.75 4.35 4.72 1sliA1 LEU 556 HB2 -0.22 -0.07 0.23 -0.04 1.64 1.54 1sliA1 LEU 556 HB3 0.21 0.03 -0.10 -0.04 1.64 1.74 1sliA1 LEU 556 HG 0.15 0.02 -0.15 -0.04 1.64 1.61 1sliA1 LEU 556 HD13 0.14 0.04 -0.07 -0.04 0.93 1.00 1sliA1 LEU 556 HD23 -0.09 -0.02 -0.17 -0.04 0.89 0.57 1sliA1 LEU 557 H 0.20 0.55 0.38 -0.55 8.37 8.95 1sliA1 LEU 557 HA 0.36 0.29 1.11 -0.75 4.35 5.36 1sliA1 LEU 557 HB2 0.18 -0.01 0.06 -0.04 1.64 1.83 1sliA1 LEU 557 HB3 0.25 0.00 -0.06 -0.04 1.64 1.79 1sliA1 LEU 557 HG 0.17 0.07 -0.29 -0.04 1.64 1.55 1sliA1 LEU 557 HD13 0.05 0.00 -0.26 -0.04 0.93 0.69 1sliA1 LEU 557 HD23 0.08 0.02 -0.18 -0.04 0.89 0.77 1sliA1 VAL 558 H 0.24 0.58 0.31 -0.55 8.24 8.83 1sliA1 VAL 558 HA 0.02 0.19 0.95 -0.75 4.13 4.53 1sliA1 VAL 558 HB -0.33 -0.06 0.04 -0.04 2.12 1.74 1sliA1 VAL 558 HG13 -0.36 0.05 -0.16 -0.04 0.97 0.45 1sliA1 VAL 558 HG23 -0.81 -0.03 -0.26 -0.04 0.95 -0.18 1sliA1 PRO 559 HA -0.20 0.11 0.71 -0.51 4.44 4.55 1sliA1 PRO 559 HB2 -0.10 0.02 0.07 -0.04 2.28 2.24 1sliA1 PRO 559 HB3 0.02 -0.08 0.01 -0.04 2.02 1.94 1sliA1 PRO 559 HG2 0.02 0.06 0.29 -0.04 2.03 2.36 1sliA1 PRO 559 HG3 0.06 0.18 0.23 -0.04 2.03 2.46 1sliA1 PRO 559 HD2 0.03 0.09 0.29 -0.04 3.68 4.04 1sliA1 PRO 559 HD3 0.13 0.07 0.20 -0.04 3.65 4.00 1sliA1 LEU 560 H -0.37 0.72 0.40 -0.55 8.37 8.57 1sliA1 LEU 560 HA -0.03 0.17 0.85 -0.75 4.35 4.59 1sliA1 LEU 560 HB2 -0.01 -0.11 -0.42 -0.04 1.64 1.07 1sliA1 LEU 560 HB3 0.02 0.02 -0.15 -0.04 1.64 1.49 1sliA1 LEU 560 HG 0.00 0.04 -0.33 -0.04 1.64 1.31 1sliA1 LEU 560 HD13 -0.04 0.01 -0.40 -0.04 0.93 0.46 1sliA1 LEU 560 HD23 0.14 -0.04 -0.36 -0.04 0.89 0.59 1sliA1 TYR 561 H -0.10 0.66 0.26 -0.55 8.29 8.55 1sliA1 TYR 561 HA -0.05 0.31 0.59 -0.75 4.56 4.65 1sliA1 TYR 561 HB2 0.01 -0.09 -0.00 -0.04 3.06 2.93 1sliA1 TYR 561 HB3 -0.06 0.23 -0.21 -0.04 2.98 2.89 1sliA1 TYR 561 HD2 0.11 0.07 -0.40 -0.04 7.15 6.90 1sliA1 TYR 561 HE2 0.07 0.10 -0.16 -0.04 6.85 6.82 1sliA1 SER 562 H 0.15 0.38 0.28 -0.55 8.46 8.72 1sliA1 SER 562 HA -0.15 0.06 0.50 -0.75 4.49 4.15 1sliA1 SER 562 HB2 -0.23 0.06 0.12 -0.04 3.95 3.86 1sliA1 SER 562 HB3 -0.09 -0.04 -0.01 -0.04 3.93 3.75 1sliA1 LYS 563 H -0.92 0.40 0.22 -0.55 8.42 7.57 1sliA1 LYS 563 HA -0.23 0.04 0.79 -0.75 4.32 4.16 1sliA1 LYS 563 HB2 -0.55 0.09 0.12 -0.04 1.87 1.50 1sliA1 LYS 563 HB3 -0.98 -0.13 0.32 -0.04 1.79 0.96 1sliA1 LYS 563 HG2 -0.11 0.05 0.05 -0.04 1.46 1.41 1sliA1 LYS 563 HG3 -0.17 -0.05 -0.02 -0.04 1.46 1.18 1sliA1 LYS 563 HD2 -0.09 0.03 -0.09 -0.04 1.69 1.50 1sliA1 LYS 563 HD3 -0.04 0.05 -0.16 -0.04 1.68 1.49 1sliA1 LYS 563 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1sliA1 LYS 563 HE3 -0.04 -0.04 -0.04 -0.04 2.99 2.84 1sliA1 SER 564 H -0.10 0.34 -0.03 -0.55 8.46 8.13 1sliA1 SER 564 HA -0.07 0.18 0.22 -0.75 4.49 4.07 1sliA1 SER 564 HB2 -0.04 -0.10 0.05 -0.04 3.95 3.82 1sliA1 SER 564 HB3 -0.11 0.18 0.13 -0.04 3.93 4.09 1sliA1 SER 565 H 0.00 0.11 0.05 -0.55 8.46 8.07 1sliA1 SER 565 HA 0.00 0.10 0.42 -0.75 4.49 4.25 1sliA1 SER 565 HB2 0.04 -0.02 0.01 -0.04 3.95 3.95 1sliA1 SER 565 HB3 0.02 0.02 0.04 -0.04 3.93 3.97 1sliA1 ALA 566 H 0.02 0.08 -0.29 -0.55 8.40 7.66 1sliA1 ALA 566 HA 0.01 0.04 0.49 -0.75 4.34 4.13 1sliA1 ALA 566 HB3 0.04 0.00 -0.03 -0.04 1.41 1.38 1sliA1 GLU 567 H -0.00 -0.09 0.06 -0.55 8.60 8.03 1sliA1 GLU 567 HA 0.03 0.42 0.92 -0.75 4.29 4.90 1sliA1 GLU 567 HB2 -0.01 -0.14 0.20 -0.04 2.09 2.10 1sliA1 GLU 567 HB3 0.01 0.07 0.08 -0.04 1.99 2.10 1sliA1 GLU 567 HG2 0.03 0.20 0.12 -0.04 2.34 2.64 1sliA1 GLU 567 HG3 0.00 0.11 -0.18 -0.04 2.34 2.23 1sliA1 LEU 568 H -0.05 -0.02 0.14 -0.55 8.37 7.89 1sliA1 LEU 568 HA -0.12 0.31 0.65 -0.75 4.35 4.44 1sliA1 LEU 568 HB2 -0.15 0.03 0.09 -0.04 1.64 1.56 1sliA1 LEU 568 HB3 -0.14 -0.14 0.04 -0.04 1.64 1.36 1sliA1 LEU 568 HG -0.63 -0.01 -0.23 -0.04 1.64 0.73 1sliA1 LEU 568 HD13 -0.48 0.07 0.07 -0.04 0.93 0.55 1sliA1 LEU 568 HD23 -0.25 -0.01 -0.14 -0.04 0.89 0.44 1sliA1 GLY 569 H -0.36 0.77 0.33 -0.55 8.43 8.62 1sliA1 GLY 569 HA2 -0.15 0.04 0.69 -0.51 4.01 4.09 1sliA1 GLY 569 HA3 0.03 0.02 0.24 -0.51 4.01 3.78 1sliA1 PHE 570 H 0.03 0.55 0.35 -0.55 8.34 8.71 1sliA1 PHE 570 HA 0.03 0.22 0.78 -0.75 4.62 4.90 1sliA1 PHE 570 HB2 0.16 0.01 -0.07 -0.04 3.15 3.20 1sliA1 PHE 570 HB3 0.15 0.01 -0.02 -0.04 3.06 3.16 1sliA1 PHE 570 HD2 -0.07 -0.00 -0.28 -0.04 7.28 6.88 1sliA1 PHE 570 HE2 -0.94 -0.03 -0.21 -0.04 7.38 6.15 1sliA1 PHE 570 HZ -1.30 -0.03 -0.18 -0.04 7.32 5.77 1sliA1 MET 571 H 0.23 0.55 0.29 -0.55 8.47 9.00 1sliA1 MET 571 HA 0.05 0.37 0.85 -0.75 4.52 5.03 1sliA1 MET 571 HB2 0.22 -0.04 -0.10 -0.04 2.15 2.19 1sliA1 MET 571 HB3 0.06 -0.01 -0.15 -0.04 2.03 1.89 1sliA1 MET 571 HG2 -0.06 0.09 -0.03 -0.04 2.63 2.59 1sliA1 MET 571 HG3 -0.04 -0.05 -0.14 -0.04 2.56 2.28 1sliA1 MET 571 HE3 -0.67 0.00 -0.18 -0.04 2.10 1.22 1sliA1 TYR 572 H -0.06 0.54 0.32 -0.55 8.29 8.53 1sliA1 TYR 572 HA 0.32 0.34 0.99 -0.75 4.56 5.45 1sliA1 TYR 572 HB2 0.03 0.06 0.12 -0.04 3.06 3.22 1sliA1 TYR 572 HB3 0.12 -0.01 -0.11 -0.04 2.98 2.94 1sliA1 TYR 572 HD2 -0.01 -0.02 -0.35 -0.04 7.15 6.73 1sliA1 TYR 572 HE2 -0.03 -0.02 -0.15 -0.04 6.85 6.60 1sliA1 SER 573 H -0.07 0.54 0.35 -0.55 8.46 8.74 1sliA1 SER 573 HA -0.35 0.19 1.00 -0.75 4.49 4.58 1sliA1 SER 573 HB2 -2.30 0.18 -0.16 -0.04 3.95 1.64 1sliA1 SER 573 HB3 -1.31 -0.02 0.07 -0.04 3.93 2.62 1sliA1 ASP 574 H -0.14 0.22 0.16 -0.55 8.40 8.10 1sliA1 ASP 574 HA -0.16 0.23 0.89 -0.75 4.63 4.84 1sliA1 ASP 574 HB2 -0.03 0.00 0.05 -0.04 2.71 2.69 1sliA1 ASP 574 HB3 -0.08 0.06 0.10 -0.04 2.70 2.74 1sliA1 ASP 575 H -0.24 0.03 -0.05 -0.55 8.40 7.59 1sliA1 ASP 575 HA -0.17 0.34 0.95 -0.75 4.63 5.01 1sliA1 ASP 575 HB2 -0.01 0.07 0.17 -0.04 2.71 2.90 1sliA1 ASP 575 HB3 -0.06 0.08 -0.01 -0.04 2.70 2.67 1sliA1 HIS 576 H -0.46 0.25 -0.38 -0.55 8.41 7.27 1sliA1 HIS 576 HA -0.01 0.10 0.25 -0.75 4.63 4.21 1sliA1 HIS 576 HB2 0.02 0.14 -0.17 -0.04 3.26 3.21 1sliA1 HIS 576 HB3 0.08 -0.04 0.15 -0.04 3.20 3.35 1sliA1 HIS 576 HD2 0.05 -0.07 0.04 -0.04 6.97 6.94 1sliA1 HIS 576 HE1 -0.00 0.04 -0.02 -0.04 7.75 7.72 1sliA1 GLY 577 H -0.36 -0.03 -0.29 -0.55 8.43 7.21 1sliA1 GLY 577 HA2 -0.44 0.03 0.14 -0.51 4.01 3.23 1sliA1 GLY 577 HA3 0.19 0.20 0.58 -0.51 4.01 4.47 1sliA1 ASP 578 H -0.03 0.33 -0.31 -0.55 8.40 7.85 1sliA1 ASP 578 HA 0.15 0.09 0.36 -0.75 4.63 4.49 1sliA1 ASP 578 HB2 0.00 -0.05 0.08 -0.04 2.71 2.70 1sliA1 ASP 578 HB3 0.06 -0.01 -0.03 -0.04 2.70 2.68 1sliA1 ASN 579 H -0.22 -0.00 -0.12 -0.55 8.53 7.64 1sliA1 ASN 579 HA 0.14 0.23 0.75 -0.75 4.76 5.13 1sliA1 ASN 579 HB2 -0.06 -0.12 -0.02 -0.04 2.88 2.64 1sliA1 ASN 579 HB3 0.02 0.07 -0.03 -0.04 2.79 2.80 1sliA1 ASN 579 HD21 0.04 0.04 -0.13 -0.04 7.03 6.94 1sliA1 ASN 579 HD22 -0.00 -0.10 -0.16 -0.04 7.74 7.43 1sliA1 TRP 580 H 0.32 0.24 0.13 -0.55 7.97 8.11 1sliA1 TRP 580 HA -0.01 0.33 1.01 -0.75 4.62 5.20 1sliA1 TRP 580 HB2 0.29 0.02 -0.03 -0.04 3.23 3.47 1sliA1 TRP 580 HB3 0.16 0.00 -0.14 -0.04 3.23 3.22 1sliA1 TRP 580 HD1 0.15 0.01 -0.31 -0.04 7.22 7.03 1sliA1 TRP 580 HE1 0.16 0.27 -0.19 -0.04 10.20 10.40 1sliA1 TRP 580 HE3 0.04 -0.02 -0.56 -0.04 7.59 7.01 1sliA1 TRP 580 HZ2 -0.22 0.01 -0.18 -0.04 7.44 7.01 1sliA1 TRP 580 HZ3 -0.00 0.09 -0.39 -0.04 7.13 6.79 1sliA1 TRP 580 HH2 -0.06 -0.03 -0.25 -0.04 7.19 6.81 1sliA1 THR 581 H -0.20 0.62 0.36 -0.55 8.28 8.52 1sliA1 THR 581 HA -0.10 0.14 0.95 -0.75 4.39 4.63 1sliA1 THR 581 HB -1.31 -0.02 0.09 -0.04 4.32 3.04 1sliA1 THR 581 HG23 -0.19 0.03 -0.12 -0.04 1.22 0.90 1sliA1 TYR 582 H -0.27 0.13 0.16 -0.55 8.29 7.76 1sliA1 TYR 582 HA -0.46 0.26 0.84 -0.75 4.56 4.44 1sliA1 TYR 582 HB2 -1.99 -0.04 -0.02 -0.04 3.06 0.97 1sliA1 TYR 582 HB3 -0.49 -0.01 0.09 -0.04 2.98 2.53 1sliA1 TYR 582 HD2 -0.19 0.04 -0.10 -0.04 7.15 6.87 1sliA1 TYR 582 HE2 -0.04 -0.06 -0.14 -0.04 6.85 6.57 1sliA1 VAL 583 H -0.42 0.66 0.35 -0.55 8.24 8.28 1sliA1 VAL 583 HA -0.24 0.13 0.88 -0.75 4.13 4.15 1sliA1 VAL 583 HB 0.21 -0.06 0.03 -0.04 2.12 2.26 1sliA1 VAL 583 HG13 0.20 0.03 -0.25 -0.04 0.97 0.91 1sliA1 VAL 583 HG23 0.22 0.01 -0.25 -0.04 0.95 0.88 1sliA1 GLU 584 H -0.22 0.19 0.12 -0.55 8.60 8.14 1sliA1 GLU 584 HA -0.20 0.11 0.77 -0.75 4.29 4.22 1sliA1 GLU 584 HB2 -0.06 -0.01 0.15 -0.04 2.09 2.14 1sliA1 GLU 584 HB3 -0.02 0.11 0.04 -0.04 1.99 2.08 1sliA1 GLU 584 HG2 0.03 0.02 -0.08 -0.04 2.34 2.28 1sliA1 GLU 584 HG3 -0.15 -0.01 -0.07 -0.04 2.34 2.07 1sliA1 ALA 585 H -0.03 0.55 0.22 -0.55 8.40 8.60 1sliA1 ALA 585 HA 0.25 0.14 0.67 -0.75 4.34 4.64 1sliA1 ALA 585 HB3 -0.04 0.00 -0.17 -0.04 1.41 1.16 1sliA1 ASP 586 H 0.02 0.23 0.04 -0.55 8.40 8.14 1sliA1 ASP 586 HA 0.04 0.18 0.45 -0.75 4.63 4.55 1sliA1 ASP 586 HB2 0.01 -0.11 0.23 -0.04 2.71 2.80 1sliA1 ASP 586 HB3 0.02 0.22 -0.03 -0.04 2.70 2.87 1sliA1 ASN 587 H 0.02 0.12 0.14 -0.55 8.53 8.27 1sliA1 ASN 587 HA 0.01 0.46 1.01 -0.75 4.76 5.49 1sliA1 ASN 587 HB2 0.01 0.04 0.22 -0.04 2.88 3.11 1sliA1 ASN 587 HB3 0.02 0.01 0.01 -0.04 2.79 2.78 1sliA1 ASN 587 HD21 0.01 -0.01 0.02 -0.04 7.03 7.00 1sliA1 ASN 587 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 1sliA1 LEU 588 H 0.01 -0.06 -0.07 -0.55 8.37 7.70 1sliA1 LEU 588 HA 0.00 0.10 0.60 -0.75 4.35 4.29 1sliA1 LEU 588 HB2 -0.00 -0.10 0.13 -0.04 1.64 1.63 1sliA1 LEU 588 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 1sliA1 LEU 588 HG 0.00 -0.09 0.06 -0.04 1.64 1.57 1sliA1 LEU 588 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1sliA1 LEU 588 HD23 0.00 0.03 0.01 -0.04 0.89 0.89 1sliA1 THR 589 H -0.00 0.12 0.17 -0.55 8.28 8.03 1sliA1 THR 589 HA -0.02 0.48 0.74 -0.75 4.39 4.84 1sliA1 THR 589 HB -0.01 0.03 0.14 -0.04 4.32 4.44 1sliA1 THR 589 HG23 -0.00 0.03 -0.03 -0.04 1.22 1.18 1sliA1 GLY 590 H 0.00 -0.02 -0.13 -0.55 8.43 7.74 1sliA1 GLY 590 HA2 0.01 0.15 0.40 -0.51 4.01 4.06 1sliA1 GLY 590 HA3 0.01 -0.04 0.29 -0.51 4.01 3.76 1sliA1 GLY 591 H -0.00 0.10 -0.19 -0.55 8.43 7.80 1sliA1 GLY 591 HA2 -0.02 0.31 0.39 -0.51 4.01 4.19 1sliA1 GLY 591 HA3 0.01 0.07 0.42 -0.51 4.01 4.00 1sliA1 ALA 592 H 0.05 -0.13 -0.25 -0.55 8.40 7.53 1sliA1 ALA 592 HA 0.09 0.14 0.38 -0.75 4.34 4.20 1sliA1 ALA 592 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.34 1sliA1 THR 593 H 0.01 0.17 0.01 -0.55 8.28 7.92 1sliA1 THR 593 HA -0.21 0.13 0.43 -0.75 4.39 3.99 1sliA1 THR 593 HB -0.07 0.09 0.14 -0.04 4.32 4.43 1sliA1 THR 593 HG23 -0.19 -0.03 -0.10 -0.04 1.22 0.86 1sliA1 ALA 594 H -0.36 0.31 -0.03 -0.55 8.40 7.78 1sliA1 ALA 594 HA -0.22 0.47 0.45 -0.75 4.34 4.29 1sliA1 ALA 594 HB3 -0.09 -0.04 -0.00 -0.04 1.41 1.23 1sliA1 GLU 595 H -0.44 0.31 -0.23 -0.55 8.60 7.69 1sliA1 GLU 595 HA -0.10 0.05 0.44 -0.75 4.29 3.92 1sliA1 GLU 595 HB2 -0.18 -0.06 0.14 -0.04 2.09 1.95 1sliA1 GLU 595 HB3 -0.07 0.09 0.06 -0.04 1.99 2.03 1sliA1 GLU 595 HG2 0.10 0.09 0.05 -0.04 2.34 2.55 1sliA1 GLU 595 HG3 -0.49 -0.06 -0.10 -0.04 2.34 1.64 1sliA1 ALA 596 H -0.03 0.17 0.28 -0.55 8.40 8.27 1sliA1 ALA 596 HA -0.04 0.24 1.14 -0.75 4.34 4.93 1sliA1 ALA 596 HB3 -0.11 -0.02 -0.08 -0.04 1.41 1.15 1sliA1 GLN 597 H 0.07 0.55 0.43 -0.55 8.47 8.97 1sliA1 GLN 597 HA 0.10 0.19 0.89 -0.75 4.36 4.79 1sliA1 GLN 597 HB2 0.10 -0.07 0.12 -0.04 2.15 2.26 1sliA1 GLN 597 HB3 0.12 0.07 0.23 -0.04 2.02 2.40 1sliA1 GLN 597 HG2 0.05 0.03 -0.23 -0.04 2.40 2.21 1sliA1 GLN 597 HG3 0.07 -0.00 0.28 -0.04 2.39 2.70 1sliA1 GLN 597 HE21 0.10 0.04 0.21 -0.04 6.97 7.28 1sliA1 GLN 597 HE22 0.07 0.36 0.35 -0.04 7.69 8.43 1sliA1 ILE 598 H 0.15 0.27 0.24 -0.55 8.25 8.35 1sliA1 ILE 598 HA 0.18 0.18 1.06 -0.75 4.18 4.84 1sliA1 ILE 598 HB 0.17 0.01 -0.02 -0.04 1.89 2.01 1sliA1 ILE 598 HG12 0.27 0.00 -0.22 -0.04 1.49 1.50 1sliA1 ILE 598 HG13 0.20 -0.01 -0.12 -0.04 1.21 1.23 1sliA1 ILE 598 HG23 0.20 -0.01 -0.26 -0.04 0.93 0.82 1sliA1 ILE 598 HD13 0.30 0.00 -0.18 -0.04 0.88 0.96 1sliA1 VAL 599 H 0.19 0.65 0.35 -0.55 8.24 8.87 1sliA1 VAL 599 HA 0.14 0.10 0.85 -0.75 4.13 4.46 1sliA1 VAL 599 HB 0.26 0.02 -0.22 -0.04 2.12 2.14 1sliA1 VAL 599 HG13 0.21 0.02 -0.16 -0.04 0.97 1.00 1sliA1 VAL 599 HG23 0.14 0.02 -0.20 -0.04 0.95 0.88 1sliA1 GLU 600 H 0.07 0.15 0.15 -0.55 8.60 8.43 1sliA1 GLU 600 HA 0.03 0.19 1.03 -0.75 4.29 4.79 1sliA1 GLU 600 HB2 0.04 -0.02 0.00 -0.04 2.09 2.07 1sliA1 GLU 600 HB3 0.03 -0.01 0.10 -0.04 1.99 2.06 1sliA1 GLU 600 HG2 -0.02 0.26 -0.07 -0.04 2.34 2.47 1sliA1 GLU 600 HG3 -0.01 0.12 -0.04 -0.04 2.34 2.37 1sliA1 MET 601 H -0.06 0.75 0.19 -0.55 8.47 8.80 1sliA1 MET 601 HA -0.24 0.21 0.62 -0.75 4.52 4.35 1sliA1 MET 601 HB2 -0.15 -0.13 -0.05 -0.04 2.15 1.78 1sliA1 MET 601 HB3 -0.92 -0.01 0.00 -0.04 2.03 1.07 1sliA1 MET 601 HG2 -0.06 0.02 -0.29 -0.04 2.63 2.25 1sliA1 MET 601 HG3 -0.04 -0.04 -0.22 -0.04 2.56 2.22 1sliA1 MET 601 HE3 0.00 -0.00 -0.40 -0.04 2.10 1.65 1sliA1 PRO 602 HA -0.06 0.13 0.34 -0.51 4.44 4.34 1sliA1 PRO 602 HB2 0.05 -0.04 0.06 -0.04 2.28 2.31 1sliA1 PRO 602 HB3 0.00 0.08 0.07 -0.04 2.02 2.13 1sliA1 PRO 602 HG2 -0.11 0.07 0.05 -0.04 2.03 1.99 1sliA1 PRO 602 HG3 -0.11 0.10 0.09 -0.04 2.03 2.07 1sliA1 PRO 602 HD2 -1.18 0.05 0.11 -0.04 3.68 2.62 1sliA1 PRO 602 HD3 -0.39 0.19 0.16 -0.04 3.65 3.58 1sliA1 ASP 603 H 0.06 0.06 -0.23 -0.55 8.40 7.73 1sliA1 ASP 603 HA 0.04 0.21 0.63 -0.75 4.63 4.75 1sliA1 ASP 603 HB2 0.05 0.01 0.15 -0.04 2.71 2.88 1sliA1 ASP 603 HB3 0.14 0.04 0.04 -0.04 2.70 2.88 1sliA1 GLY 604 H -0.02 0.60 -0.38 -0.55 8.43 8.07 1sliA1 GLY 604 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.77 1sliA1 GLY 604 HA3 -0.02 0.21 0.62 -0.51 4.01 4.31 1sliA1 SER 605 H 0.01 -0.05 -0.25 -0.55 8.46 7.62 1sliA1 SER 605 HA -0.09 0.05 0.57 -0.75 4.49 4.26 1sliA1 SER 605 HB2 -0.03 0.16 0.15 -0.04 3.95 4.18 1sliA1 SER 605 HB3 0.00 -0.03 0.08 -0.04 3.93 3.95 1sliA1 LEU 606 H -0.14 0.50 0.36 -0.55 8.37 8.54 1sliA1 LEU 606 HA 0.03 0.26 1.17 -0.75 4.35 5.06 1sliA1 LEU 606 HB2 -0.09 -0.13 0.01 -0.04 1.64 1.38 1sliA1 LEU 606 HB3 0.18 0.12 -0.08 -0.04 1.64 1.82 1sliA1 LEU 606 HG -0.11 -0.08 -0.21 -0.04 1.64 1.20 1sliA1 LEU 606 HD13 -0.02 -0.01 -0.24 -0.04 0.93 0.62 1sliA1 LEU 606 HD23 0.03 0.04 -0.24 -0.04 0.89 0.67 1sliA1 LYS 607 H 0.12 0.75 0.30 -0.55 8.42 9.04 1sliA1 LYS 607 HA 0.14 0.23 1.05 -0.75 4.32 4.99 1sliA1 LYS 607 HB2 0.12 -0.02 0.02 -0.04 1.87 1.95 1sliA1 LYS 607 HB3 -0.11 0.05 -0.06 -0.04 1.79 1.62 1sliA1 LYS 607 HG2 0.05 0.03 -0.06 -0.04 1.46 1.44 1sliA1 LYS 607 HG3 0.06 -0.11 -0.28 -0.04 1.46 1.09 1sliA1 LYS 607 HD2 0.13 -0.02 -0.19 -0.04 1.69 1.58 1sliA1 LYS 607 HD3 0.08 0.04 -0.13 -0.04 1.68 1.62 1sliA1 LYS 607 HE2 0.12 -0.11 -0.22 -0.04 2.99 2.74 1sliA1 LYS 607 HE3 0.12 -0.00 -0.25 -0.04 2.99 2.82 1sliA1 THR 608 H 0.10 0.67 0.32 -0.55 8.28 8.82 1sliA1 THR 608 HA 0.08 0.23 1.07 -0.75 4.39 5.02 1sliA1 THR 608 HB -0.19 -0.05 0.05 -0.04 4.32 4.08 1sliA1 THR 608 HG23 -0.03 0.03 -0.21 -0.04 1.22 0.97 1sliA1 TYR 609 H 0.17 0.52 0.34 -0.55 8.29 8.77 1sliA1 TYR 609 HA 0.01 0.36 1.03 -0.75 4.56 5.21 1sliA1 TYR 609 HB2 0.03 -0.02 0.09 -0.04 3.06 3.13 1sliA1 TYR 609 HB3 -0.04 0.03 -0.01 -0.04 2.98 2.93 1sliA1 TYR 609 HD2 0.07 0.06 -0.13 -0.04 7.15 7.10 1sliA1 TYR 609 HE2 0.21 -0.02 -0.16 -0.04 6.85 6.84 1sliA1 LEU 610 H 0.02 0.54 0.29 -0.55 8.37 8.67 1sliA1 LEU 610 HA -0.04 0.25 1.04 -0.75 4.35 4.84 1sliA1 LEU 610 HB2 -0.11 0.15 -0.18 -0.04 1.64 1.46 1sliA1 LEU 610 HB3 -0.10 -0.05 -0.34 -0.04 1.64 1.12 1sliA1 LEU 610 HG -0.07 -0.13 -0.10 -0.04 1.64 1.30 1sliA1 LEU 610 HD13 -0.10 0.03 -0.14 -0.04 0.93 0.68 1sliA1 LEU 610 HD23 -0.09 -0.00 -0.33 -0.04 0.89 0.43 1sliA1 ARG 611 H -0.12 0.65 0.29 -0.55 8.46 8.73 1sliA1 ARG 611 HA -0.12 0.05 0.62 -0.75 4.34 4.14 1sliA1 ARG 611 HB2 -0.15 0.09 0.09 -0.04 1.90 1.89 1sliA1 ARG 611 HB3 -0.17 -0.06 0.23 -0.04 1.80 1.76 1sliA1 ARG 611 HG2 -0.14 0.13 -0.10 -0.04 1.67 1.52 1sliA1 ARG 611 HG3 -0.15 -0.13 0.10 -0.04 1.67 1.45 1sliA1 ARG 611 HD2 -0.13 -0.19 -0.40 -0.04 3.22 2.46 1sliA1 ARG 611 HD3 -0.15 -0.04 -0.04 -0.04 3.22 2.95 1sliA1 THR 612 H -0.12 0.32 0.25 -0.55 8.28 8.18 1sliA1 THR 612 HA -0.09 0.12 0.59 -0.75 4.39 4.26 1sliA1 THR 612 HB -0.06 -0.17 0.12 -0.04 4.32 4.16 1sliA1 THR 612 HG23 -0.07 0.03 -0.25 -0.04 1.22 0.89 1sliA1 GLY 613 H -0.05 0.04 0.07 -0.55 8.43 7.95 1sliA1 GLY 613 HA2 -0.05 0.33 0.74 -0.51 4.01 4.52 1sliA1 GLY 613 HA3 -0.02 -0.11 0.34 -0.51 4.01 3.71 1sliA1 SER 614 H -0.07 -0.04 -0.28 -0.55 8.46 7.52 1sliA1 SER 614 HA -0.05 0.15 0.82 -0.75 4.49 4.66 1sliA1 SER 614 HB2 -0.06 0.03 -0.08 -0.04 3.95 3.80 1sliA1 SER 614 HB3 -0.04 -0.04 0.07 -0.04 3.93 3.88 1sliA1 ASN 615 H -0.06 0.07 0.04 -0.55 8.53 8.03 1sliA1 ASN 615 HA -0.13 0.37 0.27 -0.75 4.76 4.51 1sliA1 ASN 615 HB2 -0.06 -0.08 0.11 -0.04 2.88 2.81 1sliA1 ASN 615 HB3 -0.08 0.02 0.20 -0.04 2.79 2.89 1sliA1 ASN 615 HD21 -0.09 -0.05 0.05 -0.04 7.03 6.90 1sliA1 ASN 615 HD22 -0.09 0.08 0.07 -0.04 7.74 7.76 1sliA1 CYS 616 H -0.10 0.34 -0.59 -0.55 8.50 7.60 1sliA1 CYS 616 HA -0.13 0.17 0.40 -0.75 4.58 4.27 1sliA1 CYS 616 HB2 -0.09 0.05 0.09 -0.04 2.97 2.98 1sliA1 CYS 616 HB3 -0.08 0.09 -0.21 -0.04 2.97 2.73 1sliA1 ILE 617 H -0.14 0.25 0.18 -0.55 8.25 7.99 1sliA1 ILE 617 HA -0.10 0.24 0.83 -0.75 4.18 4.39 1sliA1 ILE 617 HB -0.19 -0.02 0.15 -0.04 1.89 1.79 1sliA1 ILE 617 HG12 -0.14 0.04 -0.05 -0.04 1.49 1.29 1sliA1 ILE 617 HG13 -0.17 -0.05 -0.11 -0.04 1.21 0.84 1sliA1 ILE 617 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.73 1sliA1 ILE 617 HD13 -0.27 0.02 -0.10 -0.04 0.88 0.49 1sliA1 ALA 618 H -0.05 0.58 0.23 -0.55 8.40 8.62 1sliA1 ALA 618 HA -0.02 0.22 0.95 -0.75 4.34 4.74 1sliA1 ALA 618 HB3 -0.04 -0.03 -0.09 -0.04 1.41 1.21 1sliA1 GLU 619 H -0.01 0.51 0.33 -0.55 8.60 8.88 1sliA1 GLU 619 HA -0.25 0.38 1.04 -0.75 4.29 4.71 1sliA1 GLU 619 HB2 -0.01 -0.01 -0.08 -0.04 2.09 1.95 1sliA1 GLU 619 HB3 0.01 0.02 0.09 -0.04 1.99 2.07 1sliA1 GLU 619 HG2 -0.10 -0.03 -0.25 -0.04 2.34 1.92 1sliA1 GLU 619 HG3 -0.56 0.01 -0.05 -0.04 2.34 1.70 1sliA1 VAL 620 H -0.10 0.60 0.34 -0.55 8.24 8.53 1sliA1 VAL 620 HA 0.09 0.21 0.63 -0.75 4.13 4.30 1sliA1 VAL 620 HB 0.31 0.01 -0.01 -0.04 2.12 2.38 1sliA1 VAL 620 HG13 0.03 0.01 -0.31 -0.04 0.97 0.65 1sliA1 VAL 620 HG23 -0.07 -0.00 -0.10 -0.04 0.95 0.73 1sliA1 THR 621 H 0.18 0.13 0.23 -0.55 8.28 8.27 1sliA1 THR 621 HA 0.19 0.37 1.19 -0.75 4.39 5.38 1sliA1 THR 621 HB 0.03 -0.10 0.11 -0.04 4.32 4.32 1sliA1 THR 621 HG23 -0.00 0.03 -0.05 -0.04 1.22 1.15 1sliA1 SER 622 H -0.26 0.68 0.39 -0.55 8.46 8.72 1sliA1 SER 622 HA -0.55 0.22 0.98 -0.75 4.49 4.39 1sliA1 SER 622 HB2 -3.08 0.17 -0.08 -0.04 3.95 0.92 1sliA1 SER 622 HB3 -1.36 -0.01 0.10 -0.04 3.93 2.62 1sliA1 ILE 623 H -0.30 0.23 0.17 -0.55 8.25 7.80 1sliA1 ILE 623 HA -0.15 0.18 0.88 -0.75 4.18 4.33 1sliA1 ILE 623 HB -0.13 0.05 0.03 -0.04 1.89 1.80 1sliA1 ILE 623 HG12 -0.12 -0.01 -0.26 -0.04 1.49 1.07 1sliA1 ILE 623 HG13 -0.07 -0.13 -0.15 -0.04 1.21 0.82 1sliA1 ILE 623 HG23 -0.08 0.01 0.10 -0.04 0.93 0.92 1sliA1 ILE 623 HD13 -0.05 0.07 -0.26 -0.04 0.88 0.60 1sliA1 ASP 624 H -0.35 0.02 -0.02 -0.55 8.40 7.51 1sliA1 ASP 624 HA -0.17 0.32 0.98 -0.75 4.63 5.00 1sliA1 ASP 624 HB2 -0.16 0.10 0.15 -0.04 2.71 2.76 1sliA1 ASP 624 HB3 -0.15 0.06 -0.08 -0.04 2.70 2.49 1sliA1 GLY 625 H -0.25 0.17 -0.25 -0.55 8.43 7.56 1sliA1 GLY 625 HA2 -0.21 0.12 0.22 -0.51 4.01 3.63 1sliA1 GLY 625 HA3 -0.24 0.12 0.27 -0.51 4.01 3.66 1sliA1 GLY 626 H -0.58 -0.10 -0.27 -0.55 8.43 6.92 1sliA1 GLY 626 HA2 -0.90 0.01 0.11 -0.51 4.01 2.72 1sliA1 GLY 626 HA3 -0.15 0.20 0.39 -0.51 4.01 3.93 1sliA1 GLU 627 H -0.34 0.13 -0.39 -0.55 8.60 7.45 1sliA1 GLU 627 HA 0.00 0.16 0.42 -0.75 4.29 4.12 1sliA1 GLU 627 HB2 -0.17 -0.05 0.03 -0.04 2.09 1.86 1sliA1 GLU 627 HB3 -0.06 -0.01 -0.02 -0.04 1.99 1.86 1sliA1 GLU 627 HG2 -0.11 0.00 -0.10 -0.04 2.34 2.09 1sliA1 GLU 627 HG3 -0.33 0.08 -0.15 -0.04 2.34 1.90 1sliA1 THR 628 H -0.41 -0.02 -0.04 -0.55 8.28 7.26 1sliA1 THR 628 HA 0.01 0.30 0.71 -0.75 4.39 4.65 1sliA1 THR 628 HB -0.05 0.07 0.02 -0.04 4.32 4.32 1sliA1 THR 628 HG23 -0.05 0.01 -0.18 -0.04 1.22 0.96 1sliA1 TRP 629 H 0.18 0.32 0.13 -0.55 7.97 8.05 1sliA1 TRP 629 HA -0.04 0.20 0.93 -0.75 4.62 4.96 1sliA1 TRP 629 HB2 0.05 0.13 0.03 -0.04 3.23 3.40 1sliA1 TRP 629 HB3 0.03 0.03 -0.05 -0.04 3.23 3.20 1sliA1 TRP 629 HD1 0.03 0.06 -0.43 -0.04 7.22 6.83 1sliA1 TRP 629 HE1 -0.42 0.36 -0.26 -0.04 10.20 9.84 1sliA1 TRP 629 HE3 -0.03 -0.04 -0.54 -0.04 7.59 6.94 1sliA1 TRP 629 HZ2 -1.00 0.04 -0.17 -0.04 7.44 6.27 1sliA1 TRP 629 HZ3 -0.09 0.06 -0.30 -0.04 7.13 6.76 1sliA1 TRP 629 HH2 -0.28 0.00 -0.25 -0.04 7.19 6.63 1sliA1 SER 630 H 0.17 0.39 0.33 -0.55 8.46 8.81 1sliA1 SER 630 HA 0.06 0.05 0.59 -0.75 4.49 4.44 1sliA1 SER 630 HB2 0.04 0.01 0.20 -0.04 3.95 4.16 1sliA1 SER 630 HB3 0.03 -0.06 0.18 -0.04 3.93 4.04 1sliA1 ASP 631 H 0.04 0.03 0.19 -0.55 8.40 8.12 1sliA1 ASP 631 HA 0.05 0.07 0.50 -0.75 4.63 4.49 1sliA1 ASP 631 HB2 0.02 0.01 0.07 -0.04 2.71 2.77 1sliA1 ASP 631 HB3 0.02 0.03 0.11 -0.04 2.70 2.82 1sliA1 ARG 632 H 0.02 0.01 0.16 -0.55 8.46 8.10 1sliA1 ARG 632 HA 0.01 0.27 0.45 -0.75 4.34 4.32 1sliA1 ARG 632 HB2 -0.01 -0.06 0.06 -0.04 1.90 1.85 1sliA1 ARG 632 HB3 -0.02 0.01 -0.09 -0.04 1.80 1.66 1sliA1 ARG 632 HG2 -0.02 0.07 -0.10 -0.04 1.67 1.58 1sliA1 ARG 632 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.64 1sliA1 ARG 632 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.10 1sliA1 ARG 632 HD3 -0.03 0.04 -0.08 -0.04 3.22 3.10 1sliA1 VAL 633 H 0.00 0.44 0.36 -0.55 8.24 8.49 1sliA1 VAL 633 HA 0.01 0.15 0.84 -0.75 4.13 4.37 1sliA1 VAL 633 HB 0.02 -0.00 0.14 -0.04 2.12 2.24 1sliA1 VAL 633 HG13 0.03 0.04 -0.04 -0.04 0.97 0.96 1sliA1 VAL 633 HG23 0.02 0.02 -0.12 -0.04 0.95 0.84 1sliA1 PRO 634 HA -0.03 0.18 0.52 -0.51 4.44 4.59 1sliA1 PRO 634 HB2 -0.02 -0.03 -0.06 -0.04 2.28 2.12 1sliA1 PRO 634 HB3 -0.04 0.05 -0.05 -0.04 2.02 1.94 1sliA1 PRO 634 HG2 -0.02 0.02 -0.00 -0.04 2.03 1.99 1sliA1 PRO 634 HG3 -0.02 0.02 -0.07 -0.04 2.03 1.91 1sliA1 PRO 634 HD2 -0.00 0.08 0.18 -0.04 3.68 3.90 1sliA1 PRO 634 HD3 -0.01 0.17 0.12 -0.04 3.65 3.89 1sliA1 LEU 635 H -0.05 0.80 0.30 -0.55 8.37 8.88 1sliA1 LEU 635 HA 0.05 0.04 0.62 -0.75 4.35 4.30 1sliA1 LEU 635 HB2 0.05 0.01 -0.07 -0.04 1.64 1.59 1sliA1 LEU 635 HB3 -0.17 -0.01 0.21 -0.04 1.64 1.62 1sliA1 LEU 635 HG -0.54 -0.00 -0.15 -0.04 1.64 0.91 1sliA1 LEU 635 HD13 0.22 -0.01 -0.05 -0.04 0.93 1.05 1sliA1 LEU 635 HD23 -0.59 -0.00 -0.10 -0.04 0.89 0.15 1sliA1 GLN 636 H 0.01 0.22 0.09 -0.55 8.47 8.24 1sliA1 GLN 636 HA -0.06 0.00 0.43 -0.75 4.36 3.97 1sliA1 GLN 636 HB2 0.01 0.06 0.12 -0.04 2.15 2.31 1sliA1 GLN 636 HB3 0.02 0.01 0.03 -0.04 2.02 2.04 1sliA1 GLN 636 HG2 0.00 -0.01 -0.00 -0.04 2.40 2.35 1sliA1 GLN 636 HG3 -0.01 -0.01 -0.02 -0.04 2.39 2.31 1sliA1 GLN 636 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 1sliA1 GLN 636 HE22 0.00 0.04 -0.01 -0.04 7.69 7.68 1sliA1 GLY 637 H -0.09 0.12 0.12 -0.55 8.43 8.03 1sliA1 GLY 637 HA2 -0.06 -0.03 0.33 -0.51 4.01 3.74 1sliA1 GLY 637 HA3 -0.09 0.17 0.58 -0.51 4.01 4.16 1sliA1 ILE 638 H -0.34 0.32 -0.30 -0.55 8.25 7.38 1sliA1 ILE 638 HA -0.54 0.14 0.87 -0.75 4.18 3.90 1sliA1 ILE 638 HB -0.69 -0.01 0.05 -0.04 1.89 1.20 1sliA1 ILE 638 HG12 -2.44 0.06 -0.17 -0.04 1.49 -1.10 1sliA1 ILE 638 HG13 -1.09 -0.00 -0.33 -0.04 1.21 -0.26 1sliA1 ILE 638 HG23 -0.78 0.02 -0.15 -0.04 0.93 -0.01 1sliA1 ILE 638 HD13 -1.99 -0.02 -0.13 -0.04 0.88 -1.30 1sliA1 SER 639 H -0.09 0.14 0.03 -0.55 8.46 7.99 1sliA1 SER 639 HA -0.12 0.03 0.46 -0.75 4.49 4.11 1sliA1 SER 639 HB2 -0.03 0.23 0.04 -0.04 3.95 4.15 1sliA1 SER 639 HB3 -0.06 -0.02 0.02 -0.04 3.93 3.82 1sliA1 THR 640 H -0.12 0.23 0.15 -0.55 8.28 7.98 1sliA1 THR 640 HA -0.14 0.27 0.37 -0.75 4.39 4.14 1sliA1 THR 640 HB -0.17 0.14 -0.26 -0.04 4.32 3.99 1sliA1 THR 640 HG23 -0.16 0.05 -0.36 -0.04 1.22 0.70 1sliA1 THR 641 H -0.29 0.08 0.05 -0.55 8.28 7.56 1sliA1 THR 641 HA -0.28 0.30 0.64 -0.75 4.39 4.30 1sliA1 THR 641 HB -1.14 -0.17 0.04 -0.04 4.32 3.01 1sliA1 THR 641 HG23 -0.33 0.03 -0.41 -0.04 1.22 0.47 1sliA1 SER 642 H -0.32 0.11 0.12 -0.55 8.46 7.82 1sliA1 SER 642 HA -0.15 0.11 0.09 -0.75 4.49 3.80 1sliA1 SER 642 HB2 -0.03 0.09 -0.02 -0.04 3.95 3.95 1sliA1 SER 642 HB3 -0.07 -0.00 0.07 -0.04 3.93 3.89 1sliA1 TYR 643 H -0.45 -0.04 -0.00 -0.55 8.29 7.25 1sliA1 TYR 643 HA -0.19 0.08 0.46 -0.75 4.56 4.16 1sliA1 TYR 643 HB2 -0.97 0.07 0.04 -0.04 3.06 2.16 1sliA1 TYR 643 HB3 -0.28 -0.03 0.09 -0.04 2.98 2.72 1sliA1 TYR 643 HD2 -0.76 0.16 -0.03 -0.04 7.15 6.48 1sliA1 TYR 643 HE2 -0.34 -0.01 -0.03 -0.04 6.85 6.42 1sliA1 GLY 644 H -0.75 -0.20 -0.51 -0.55 8.43 6.43 1sliA1 GLY 644 HA2 -0.31 -0.00 0.23 -0.51 4.01 3.42 1sliA1 GLY 644 HA3 -0.21 0.23 0.41 -0.51 4.01 3.93 1sliA1 THR 645 H -0.16 0.34 0.20 -0.55 8.28 8.11 1sliA1 THR 645 HA 0.02 0.05 0.67 -0.75 4.39 4.38 1sliA1 THR 645 HB -0.05 0.12 0.05 -0.04 4.32 4.41 1sliA1 THR 645 HG23 0.13 0.03 0.02 -0.04 1.22 1.36 1sliA1 GLN 646 H -0.63 0.01 0.15 -0.55 8.47 7.46 1sliA1 GLN 646 HA -0.29 0.06 0.51 -0.75 4.36 3.89 1sliA1 GLN 646 HB2 -0.96 -0.03 0.18 -0.04 2.15 1.29 1sliA1 GLN 646 HB3 -1.78 -0.14 0.16 -0.04 2.02 0.22 1sliA1 GLN 646 HG2 -0.20 0.04 0.15 -0.04 2.40 2.35 1sliA1 GLN 646 HG3 -0.22 0.01 0.08 -0.04 2.39 2.22 1sliA1 GLN 646 HE21 0.06 0.35 0.13 -0.04 6.97 7.46 1sliA1 GLN 646 HE22 0.02 0.36 0.10 -0.04 7.69 8.13 1sliA1 LEU 647 H -0.13 0.19 0.23 -0.55 8.37 8.11 1sliA1 LEU 647 HA -0.04 0.26 0.99 -0.75 4.35 4.81 1sliA1 LEU 647 HB2 -0.06 0.03 0.08 -0.04 1.64 1.65 1sliA1 LEU 647 HB3 -0.09 0.06 -0.06 -0.04 1.64 1.50 1sliA1 LEU 647 HG -0.05 -0.04 -0.01 -0.04 1.64 1.50 1sliA1 LEU 647 HD13 0.03 0.00 -0.37 -0.04 0.93 0.55 1sliA1 LEU 647 HD23 -0.07 -0.01 -0.25 -0.04 0.89 0.52 1sliA1 SER 648 H 0.04 0.51 0.32 -0.55 8.46 8.78 1sliA1 SER 648 HA 0.07 0.21 0.99 -0.75 4.49 5.01 1sliA1 SER 648 HB2 0.10 0.33 -0.14 -0.04 3.95 4.20 1sliA1 SER 648 HB3 0.11 -0.08 0.05 -0.04 3.93 3.97 1sliA1 VAL 649 H 0.11 0.32 0.21 -0.55 8.24 8.32 1sliA1 VAL 649 HA 0.12 0.41 0.88 -0.75 4.13 4.78 1sliA1 VAL 649 HB 0.03 0.00 -0.08 -0.04 2.12 2.03 1sliA1 VAL 649 HG13 0.24 -0.01 -0.11 -0.04 0.97 1.05 1sliA1 VAL 649 HG23 0.12 -0.01 -0.18 -0.04 0.95 0.84 1sliA1 ILE 650 H 0.15 0.53 0.32 -0.55 8.25 8.71 1sliA1 ILE 650 HA 0.14 0.22 0.93 -0.75 4.18 4.73 1sliA1 ILE 650 HB 0.15 0.06 0.14 -0.04 1.89 2.19 1sliA1 ILE 650 HG12 0.15 0.03 -0.06 -0.04 1.49 1.57 1sliA1 ILE 650 HG13 0.16 -0.09 -0.23 -0.04 1.21 1.01 1sliA1 ILE 650 HG23 0.15 0.02 -0.12 -0.04 0.93 0.94 1sliA1 ILE 650 HD13 0.18 0.01 -0.25 -0.04 0.88 0.77 1sliA1 ASN 651 H 0.12 0.15 0.27 -0.55 8.53 8.52 1sliA1 ASN 651 HA 0.11 0.15 0.74 -0.75 4.76 5.00 1sliA1 ASN 651 HB2 0.08 -0.04 0.20 -0.04 2.88 3.09 1sliA1 ASN 651 HB3 0.06 0.10 0.04 -0.04 2.79 2.95 1sliA1 ASN 651 HD21 0.03 0.38 0.15 -0.04 7.03 7.55 1sliA1 ASN 651 HD22 0.04 0.07 0.11 -0.04 7.74 7.92 1sliA1 TYR 652 H 0.16 0.56 0.35 -0.55 8.29 8.81 1sliA1 TYR 652 HA 0.05 0.10 0.85 -0.75 4.56 4.81 1sliA1 TYR 652 HB2 0.04 -0.03 -0.10 -0.04 3.06 2.93 1sliA1 TYR 652 HB3 0.02 0.07 0.09 -0.04 2.98 3.12 1sliA1 TYR 652 HD2 0.03 0.22 -0.00 -0.04 7.15 7.36 1sliA1 TYR 652 HE2 0.02 0.08 -0.02 -0.04 6.85 6.90 1sliA1 SER 653 H -0.49 0.15 0.13 -0.55 8.46 7.70 1sliA1 SER 653 HA -0.08 0.08 0.37 -0.75 4.49 4.10 1sliA1 SER 653 HB2 -0.10 -0.00 0.07 -0.04 3.95 3.87 1sliA1 SER 653 HB3 -0.14 0.01 0.10 -0.04 3.93 3.86 1sliA1 GLN 654 H -0.50 0.04 -0.11 -0.55 8.47 7.36 1sliA1 GLN 654 HA -0.01 0.22 0.93 -0.75 4.36 4.74 1sliA1 GLN 654 HB2 0.09 -0.05 0.03 -0.04 2.15 2.18 1sliA1 GLN 654 HB3 0.05 0.07 0.08 -0.04 2.02 2.18 1sliA1 GLN 654 HG2 -0.15 -0.07 -0.14 -0.04 2.40 2.00 1sliA1 GLN 654 HG3 -0.02 -0.02 -0.02 -0.04 2.39 2.29 1sliA1 GLN 654 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 1sliA1 GLN 654 HE22 -0.06 -0.02 -0.10 -0.04 7.69 7.47 1sliA1 PRO 655 HA 0.08 0.24 0.55 -0.51 4.44 4.81 1sliA1 PRO 655 HB2 0.04 -0.15 -0.32 -0.04 2.28 1.81 1sliA1 PRO 655 HB3 0.03 0.05 -0.25 -0.04 2.02 1.81 1sliA1 PRO 655 HG2 0.04 -0.05 0.01 -0.04 2.03 1.99 1sliA1 PRO 655 HG3 0.03 0.06 -0.02 -0.04 2.03 2.06 1sliA1 PRO 655 HD2 0.03 0.05 0.21 -0.04 3.68 3.93 1sliA1 PRO 655 HD3 0.02 0.18 0.12 -0.04 3.65 3.93 1sliA1 ILE 656 H 0.06 0.66 0.22 -0.55 8.25 8.63 1sliA1 ILE 656 HA 0.03 0.09 0.78 -0.75 4.18 4.32 1sliA1 ILE 656 HB 0.02 0.04 0.05 -0.04 1.89 1.97 1sliA1 ILE 656 HG12 -0.07 -0.03 -0.07 -0.04 1.49 1.28 1sliA1 ILE 656 HG13 0.06 0.11 -0.35 -0.04 1.21 0.98 1sliA1 ILE 656 HG23 -0.01 -0.00 -0.11 -0.04 0.93 0.76 1sliA1 ILE 656 HD13 -0.29 -0.01 -0.09 -0.04 0.88 0.45 1sliA1 ASP 657 H 0.03 0.17 0.08 -0.55 8.40 8.14 1sliA1 ASP 657 HA 0.04 0.03 0.30 -0.75 4.63 4.25 1sliA1 ASP 657 HB2 0.08 0.16 -0.18 -0.04 2.71 2.73 1sliA1 ASP 657 HB3 0.06 0.02 0.20 -0.04 2.70 2.94 1sliA1 GLY 658 H 0.03 0.03 -0.55 -0.55 8.43 7.39 1sliA1 GLY 658 HA2 0.03 -0.02 0.15 -0.51 4.01 3.66 1sliA1 GLY 658 HA3 0.02 0.08 0.36 -0.51 4.01 3.96 1sliA1 LYS 659 H 0.03 0.43 -0.33 -0.55 8.42 8.00 1sliA1 LYS 659 HA 0.02 0.21 0.99 -0.75 4.32 4.78 1sliA1 LYS 659 HB2 0.01 -0.01 0.03 -0.04 1.87 1.85 1sliA1 LYS 659 HB3 0.00 0.18 0.16 -0.04 1.79 2.10 1sliA1 LYS 659 HG2 0.01 0.02 -0.13 -0.04 1.46 1.32 1sliA1 LYS 659 HG3 0.02 0.10 -0.26 -0.04 1.46 1.28 1sliA1 LYS 659 HD2 -0.00 -0.05 -0.05 -0.04 1.69 1.55 1sliA1 LYS 659 HD3 -0.00 0.07 -0.07 -0.04 1.68 1.64 1sliA1 LYS 659 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1sliA1 LYS 659 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1sliA1 PRO 660 HA 0.02 0.09 0.52 -0.51 4.44 4.56 1sliA1 PRO 660 HB2 -0.05 -0.06 0.11 -0.04 2.28 2.24 1sliA1 PRO 660 HB3 -0.03 0.06 0.11 -0.04 2.02 2.12 1sliA1 PRO 660 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.06 1sliA1 PRO 660 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 1sliA1 PRO 660 HD2 0.01 0.28 0.32 -0.04 3.68 4.25 1sliA1 PRO 660 HD3 0.02 0.15 0.26 -0.04 3.65 4.04 1sliA1 ALA 661 H 0.06 0.27 0.28 -0.55 8.40 8.46 1sliA1 ALA 661 HA -0.04 0.29 1.18 -0.75 4.34 5.02 1sliA1 ALA 661 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 1sliA1 ILE 662 H -0.08 0.67 0.41 -0.55 8.25 8.70 1sliA1 ILE 662 HA 0.09 0.22 0.95 -0.75 4.18 4.68 1sliA1 ILE 662 HB 0.11 0.04 0.02 -0.04 1.89 2.01 1sliA1 ILE 662 HG12 -0.24 0.05 -0.06 -0.04 1.49 1.20 1sliA1 ILE 662 HG13 -0.26 -0.08 -0.10 -0.04 1.21 0.74 1sliA1 ILE 662 HG23 0.04 -0.03 -0.19 -0.04 0.93 0.71 1sliA1 ILE 662 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.64 1sliA1 ILE 663 H 0.15 0.61 0.31 -0.55 8.25 8.78 1sliA1 ILE 663 HA 0.24 0.31 1.12 -0.75 4.18 5.09 1sliA1 ILE 663 HB 0.12 -0.06 0.01 -0.04 1.89 1.93 1sliA1 ILE 663 HG12 0.00 0.05 -0.18 -0.04 1.49 1.32 1sliA1 ILE 663 HG13 0.08 -0.07 -0.43 -0.04 1.21 0.75 1sliA1 ILE 663 HG23 0.08 0.02 -0.14 -0.04 0.93 0.85 1sliA1 ILE 663 HD13 -0.14 -0.01 -0.14 -0.04 0.88 0.55 1sliA1 LEU 664 H 0.33 0.62 0.33 -0.55 8.37 9.10 1sliA1 LEU 664 HA 0.10 0.39 1.24 -0.75 4.35 5.33 1sliA1 LEU 664 HB2 -0.01 -0.07 -0.12 -0.04 1.64 1.40 1sliA1 LEU 664 HB3 -0.17 -0.06 0.03 -0.04 1.64 1.40 1sliA1 LEU 664 HG -0.13 0.13 0.01 -0.04 1.64 1.61 1sliA1 LEU 664 HD13 -0.64 -0.02 -0.13 -0.04 0.93 0.10 1sliA1 LEU 664 HD23 -0.33 -0.00 -0.39 -0.04 0.89 0.13 1sliA1 SER 665 H 0.07 0.66 0.42 -0.55 8.46 9.06 1sliA1 SER 665 HA 0.13 0.36 1.11 -0.75 4.49 5.34 1sliA1 SER 665 HB2 0.13 -0.03 -0.10 -0.04 3.95 3.92 1sliA1 SER 665 HB3 0.14 -0.07 0.05 -0.04 3.93 4.01 1sliA1 SER 666 H 0.06 0.46 0.28 -0.55 8.46 8.71 1sliA1 SER 666 HA 0.14 0.14 0.43 -0.75 4.49 4.44 1sliA1 SER 666 HB2 -0.04 0.08 -0.06 -0.04 3.95 3.88 1sliA1 SER 666 HB3 -0.06 -0.05 -0.17 -0.04 3.93 3.61 1sliA1 PRO 667 HA -0.14 -0.04 0.38 -0.51 4.44 4.14 1sliA1 PRO 667 HB2 0.03 -0.07 0.09 -0.04 2.28 2.29 1sliA1 PRO 667 HB3 0.18 0.27 0.05 -0.04 2.02 2.48 1sliA1 PRO 667 HG2 -0.00 -0.01 0.13 -0.04 2.03 2.10 1sliA1 PRO 667 HG3 0.11 -0.05 0.15 -0.04 2.03 2.19 1sliA1 PRO 667 HD2 0.06 0.16 0.22 -0.04 3.68 4.08 1sliA1 PRO 667 HD3 0.29 0.27 0.05 -0.04 3.65 4.22 1sliA1 ASN 668 H -0.07 0.53 0.18 -0.55 8.53 8.62 1sliA1 ASN 668 HA -0.01 0.36 0.73 -0.75 4.76 5.08 1sliA1 ASN 668 HB2 0.06 0.00 0.06 -0.04 2.88 2.96 1sliA1 ASN 668 HB3 -0.01 0.00 0.10 -0.04 2.79 2.84 1sliA1 ASN 668 HD21 0.20 -0.20 0.10 -0.04 7.03 7.10 1sliA1 ASN 668 HD22 0.09 0.28 0.07 -0.04 7.74 8.13 1sliA1 ALA 669 H -0.03 0.30 0.02 -0.55 8.40 8.14 1sliA1 ALA 669 HA -0.02 0.02 0.43 -0.75 4.34 4.01 1sliA1 ALA 669 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.36 1sliA1 THR 670 H -0.03 0.09 0.09 -0.55 8.28 7.88 1sliA1 THR 670 HA -0.11 0.34 0.34 -0.75 4.39 4.21 1sliA1 THR 670 HB -0.06 -0.04 0.14 -0.04 4.32 4.32 1sliA1 THR 670 HG23 -0.06 0.05 0.01 -0.04 1.22 1.18 1sliA1 ASN 671 H -0.03 0.18 -0.28 -0.55 8.53 7.86 1sliA1 ASN 671 HA -0.02 -0.02 0.41 -0.75 4.76 4.38 1sliA1 ASN 671 HB2 0.01 -0.03 -0.12 -0.04 2.88 2.70 1sliA1 ASN 671 HB3 0.06 -0.02 -0.01 -0.04 2.79 2.78 1sliA1 ASN 671 HD21 0.03 -0.03 0.05 -0.04 7.03 7.04 1sliA1 ASN 671 HD22 0.02 -0.03 -0.04 -0.04 7.74 7.65 1sliA1 GLY 672 H 0.18 0.06 -0.03 -0.55 8.43 8.09 1sliA1 GLY 672 HA2 0.21 -0.06 0.30 -0.51 4.01 3.94 1sliA1 GLY 672 HA3 0.11 0.18 0.48 -0.51 4.01 4.26 1sliA1 ARG 673 H 0.15 0.02 0.07 -0.55 8.46 8.14 1sliA1 ARG 673 HA 0.06 0.23 0.78 -0.75 4.34 4.66 1sliA1 ARG 673 HB2 0.10 -0.26 0.28 -0.04 1.90 1.98 1sliA1 ARG 673 HB3 0.12 0.31 0.18 -0.04 1.80 2.38 1sliA1 ARG 673 HG2 0.09 0.16 -0.03 -0.04 1.67 1.85 1sliA1 ARG 673 HG3 0.23 -0.15 -0.03 -0.04 1.67 1.68 1sliA1 ARG 673 HD2 0.21 -0.24 0.03 -0.04 3.22 3.18 1sliA1 ARG 673 HD3 0.18 0.01 0.11 -0.04 3.22 3.47 1sliA1 LYS 674 H 0.05 0.38 0.06 -0.55 8.42 8.36 1sliA1 LYS 674 HA 0.14 0.04 0.52 -0.75 4.32 4.27 1sliA1 LYS 674 HB2 0.07 0.11 -0.27 -0.04 1.87 1.73 1sliA1 LYS 674 HB3 0.09 -0.03 -0.36 -0.04 1.79 1.45 1sliA1 LYS 674 HG2 0.05 -0.10 -0.46 -0.04 1.46 0.92 1sliA1 LYS 674 HG3 0.03 0.06 -0.19 -0.04 1.46 1.33 1sliA1 LYS 674 HD2 0.05 0.02 -0.03 -0.04 1.69 1.69 1sliA1 LYS 674 HD3 0.07 -0.12 -0.14 -0.04 1.68 1.45 1sliA1 LYS 674 HE2 0.04 0.39 0.09 -0.04 2.99 3.47 1sliA1 LYS 674 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 1sliA1 ASN 675 H 0.05 0.55 0.05 -0.55 8.53 8.64 1sliA1 ASN 675 HA -0.05 0.06 0.24 -0.75 4.76 4.26 1sliA1 ASN 675 HB2 -0.02 0.24 -0.05 -0.04 2.88 3.02 1sliA1 ASN 675 HB3 -0.04 -0.05 0.21 -0.04 2.79 2.87 1sliA1 ASN 675 HD21 -0.07 -0.01 -0.03 -0.04 7.03 6.88 1sliA1 ASN 675 HD22 -0.04 0.00 -0.05 -0.04 7.74 7.61 1sliA1 GLY 676 H -0.18 0.11 -0.07 -0.55 8.43 7.74 1sliA1 GLY 676 HA2 -0.69 0.17 0.47 -0.51 4.01 3.45 1sliA1 GLY 676 HA3 -2.18 0.01 0.18 -0.51 4.01 1.51 1sliA1 LYS 677 H -0.35 0.62 0.34 -0.55 8.42 8.48 1sliA1 LYS 677 HA -0.30 0.24 0.98 -0.75 4.32 4.49 1sliA1 LYS 677 HB2 -0.07 0.05 0.01 -0.04 1.87 1.83 1sliA1 LYS 677 HB3 -0.63 -0.07 -0.07 -0.04 1.79 0.98 1sliA1 LYS 677 HG2 -0.31 -0.06 -0.18 -0.04 1.46 0.86 1sliA1 LYS 677 HG3 -0.21 0.10 -0.50 -0.04 1.46 0.81 1sliA1 LYS 677 HD2 -0.07 0.04 -0.08 -0.04 1.69 1.54 1sliA1 LYS 677 HD3 -0.51 -0.05 -0.17 -0.04 1.68 0.91 1sliA1 LYS 677 HE2 -0.20 -0.06 -0.11 -0.04 2.99 2.57 1sliA1 LYS 677 HE3 -0.11 0.04 -0.08 -0.04 2.99 2.80 1sliA1 ILE 678 H -0.21 0.49 0.31 -0.55 8.25 8.30 1sliA1 ILE 678 HA 0.05 0.33 1.00 -0.75 4.18 4.81 1sliA1 ILE 678 HB -0.14 -0.06 0.11 -0.04 1.89 1.76 1sliA1 ILE 678 HG12 -0.00 0.03 -0.14 -0.04 1.49 1.34 1sliA1 ILE 678 HG13 -0.10 -0.06 -0.27 -0.04 1.21 0.74 1sliA1 ILE 678 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.66 1sliA1 ILE 678 HD13 -0.30 -0.01 -0.16 -0.04 0.88 0.37 1sliA1 TRP 679 H 0.36 0.78 0.37 -0.55 7.97 8.94 1sliA1 TRP 679 HA 0.11 0.35 1.05 -0.75 4.62 5.38 1sliA1 TRP 679 HB2 -0.03 -0.10 0.05 -0.04 3.23 3.11 1sliA1 TRP 679 HB3 0.28 0.03 -0.02 -0.04 3.23 3.48 1sliA1 TRP 679 HD1 -0.16 0.16 -0.18 -0.04 7.22 6.99 1sliA1 TRP 679 HE1 -0.18 0.07 -0.14 -0.04 10.20 9.92 1sliA1 TRP 679 HE3 0.12 0.05 -0.17 -0.04 7.59 7.55 1sliA1 TRP 679 HZ2 -0.13 -0.00 -0.01 -0.04 7.44 7.26 1sliA1 TRP 679 HZ3 0.01 0.04 -0.12 -0.04 7.13 7.02 1sliA1 TRP 679 HH2 -0.07 0.03 0.01 -0.04 7.19 7.12 1sliA1 ILE 680 H 0.43 0.50 0.24 -0.55 8.25 8.87 1sliA1 ILE 680 HA 0.22 0.25 1.05 -0.75 4.18 4.94 1sliA1 ILE 680 HB 0.32 -0.06 0.11 -0.04 1.89 2.23 1sliA1 ILE 680 HG12 -0.01 0.04 -0.13 -0.04 1.49 1.36 1sliA1 ILE 680 HG13 0.04 0.01 -0.37 -0.04 1.21 0.85 1sliA1 ILE 680 HG23 0.07 -0.01 -0.15 -0.04 0.93 0.80 1sliA1 ILE 680 HD13 -0.19 -0.02 -0.18 -0.04 0.88 0.45 1sliA1 GLY 681 H -0.06 0.77 0.30 -0.55 8.43 8.90 1sliA1 GLY 681 HA2 -0.45 0.21 0.96 -0.51 4.01 4.22 1sliA1 GLY 681 HA3 -1.48 -0.02 0.18 -0.51 4.01 2.17 1sliA1 LEU 682 H -0.25 0.64 0.29 -0.55 8.37 8.51 1sliA1 LEU 682 HA -0.10 0.26 0.93 -0.75 4.35 4.68 1sliA1 LEU 682 HB2 -0.08 -0.00 0.21 -0.04 1.64 1.73 1sliA1 LEU 682 HB3 -0.05 0.05 -0.03 -0.04 1.64 1.57 1sliA1 LEU 682 HG 0.01 0.11 -0.02 -0.04 1.64 1.70 1sliA1 LEU 682 HD13 0.04 -0.01 -0.23 -0.04 0.93 0.69 1sliA1 LEU 682 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 1sliA1 VAL 683 H -0.07 0.77 0.29 -0.55 8.24 8.68 1sliA1 VAL 683 HA -0.07 0.12 0.71 -0.75 4.13 4.13 1sliA1 VAL 683 HB -0.06 0.01 0.15 -0.04 2.12 2.17 1sliA1 VAL 683 HG13 -0.11 -0.04 -0.18 -0.04 0.97 0.60 1sliA1 VAL 683 HG23 -0.11 0.01 -0.16 -0.04 0.95 0.64 1sliA1 ASN 684 H 0.04 0.70 0.43 -0.55 8.53 9.15 1sliA1 ASN 684 HA 0.05 0.17 0.95 -0.75 4.76 5.18 1sliA1 ASN 684 HB2 0.01 -0.02 0.06 -0.04 2.88 2.89 1sliA1 ASN 684 HB3 0.01 0.06 -0.04 -0.04 2.79 2.78 1sliA1 ASN 684 HD21 -0.04 -0.02 -0.10 -0.04 7.03 6.83 1sliA1 ASN 684 HD22 -0.04 0.02 -0.09 -0.04 7.74 7.60 1sliA1 ASP 685 H 0.06 0.21 0.17 -0.55 8.40 8.28 1sliA1 ASP 685 HA -0.10 0.16 0.82 -0.75 4.63 4.76 1sliA1 ASP 685 HB2 0.06 -0.00 0.11 -0.04 2.71 2.83 1sliA1 ASP 685 HB3 -0.01 0.02 0.19 -0.04 2.70 2.86 1sliA1 THR 686 H -0.10 0.77 0.33 -0.55 8.28 8.73 1sliA1 THR 686 HA -0.02 0.10 0.47 -0.75 4.39 4.18 1sliA1 THR 686 HB -0.03 -0.04 0.03 -0.04 4.32 4.24 1sliA1 THR 686 HG23 -0.01 0.00 -0.15 -0.04 1.22 1.02 1sliA1 GLY 687 H -0.10 0.14 -0.06 -0.55 8.43 7.87 1sliA1 GLY 687 HA2 -0.06 -0.01 0.27 -0.51 4.01 3.71 1sliA1 GLY 687 HA3 -0.04 0.20 0.80 -0.51 4.01 4.45 1sliA1 ASN 688 H -0.08 0.04 -0.10 -0.55 8.53 7.85 1sliA1 ASN 688 HA -0.05 0.18 0.71 -0.75 4.76 4.84 1sliA1 ASN 688 HB2 -0.06 0.17 -0.18 -0.04 2.88 2.77 1sliA1 ASN 688 HB3 -0.05 -0.09 0.01 -0.04 2.79 2.62 1sliA1 ASN 688 HD21 -0.03 0.02 -0.11 -0.04 7.03 6.87 1sliA1 ASN 688 HD22 -0.04 0.05 -0.14 -0.04 7.74 7.58 1sliA1 THR 689 H -0.06 0.19 0.10 -0.55 8.28 7.96 1sliA1 THR 689 HA -0.11 0.22 0.88 -0.75 4.39 4.63 1sliA1 THR 689 HB -0.06 -0.05 0.09 -0.04 4.32 4.27 1sliA1 THR 689 HG23 -0.06 0.03 -0.21 -0.04 1.22 0.94 1sliA1 GLY 690 H -0.07 0.16 0.14 -0.55 8.43 8.11 1sliA1 GLY 690 HA2 -0.05 0.07 0.33 -0.51 4.01 3.85 1sliA1 GLY 690 HA3 -0.05 0.10 0.55 -0.51 4.01 4.10 1sliA1 ILE 691 H -0.04 0.18 0.15 -0.55 8.25 7.99 1sliA1 ILE 691 HA -0.02 0.04 0.27 -0.75 4.18 3.71 1sliA1 ILE 691 HB -0.02 0.02 0.10 -0.04 1.89 1.95 1sliA1 ILE 691 HG12 -0.05 -0.00 -0.05 -0.04 1.49 1.34 1sliA1 ILE 691 HG13 -0.05 -0.09 0.06 -0.04 1.21 1.09 1sliA1 ILE 691 HG23 0.01 0.02 -0.05 -0.04 0.93 0.86 1sliA1 ILE 691 HD13 -0.03 0.01 0.01 -0.04 0.88 0.84 1sliA1 ASP 692 H -0.03 0.15 -0.43 -0.55 8.40 7.54 1sliA1 ASP 692 HA -0.00 0.28 0.70 -0.75 4.63 4.85 1sliA1 ASP 692 HB2 -0.03 0.01 -0.04 -0.04 2.71 2.61 1sliA1 ASP 692 HB3 -0.02 0.03 0.07 -0.04 2.70 2.74 1sliA1 LYS 693 H -0.07 0.49 -0.56 -0.55 8.42 7.72 1sliA1 LYS 693 HA -0.19 0.02 0.09 -0.75 4.32 3.49 1sliA1 LYS 693 HB2 -0.19 -0.13 -0.03 -0.04 1.87 1.47 1sliA1 LYS 693 HB3 -0.29 -0.00 0.02 -0.04 1.79 1.47 1sliA1 LYS 693 HG2 -1.31 -0.03 -0.19 -0.04 1.46 -0.11 1sliA1 LYS 693 HG3 -0.40 0.17 0.08 -0.04 1.46 1.27 1sliA1 LYS 693 HD2 -0.18 -0.07 0.07 -0.04 1.69 1.46 1sliA1 LYS 693 HD3 -0.24 -0.05 -0.01 -0.04 1.68 1.35 1sliA1 LYS 693 HE2 -0.07 -0.02 0.01 -0.04 2.99 2.87 1sliA1 LYS 693 HE3 -0.32 -0.03 -0.02 -0.04 2.99 2.58 1sliA1 TYR 694 H 0.05 0.14 -0.16 -0.55 8.29 7.78 1sliA1 TYR 694 HA -0.01 0.30 1.22 -0.75 4.56 5.32 1sliA1 TYR 694 HB2 0.00 -0.04 -0.10 -0.04 3.06 2.88 1sliA1 TYR 694 HB3 -0.01 0.07 -0.04 -0.04 2.98 2.97 1sliA1 TYR 694 HD2 -0.01 0.09 -0.19 -0.04 7.15 6.99 1sliA1 TYR 694 HE2 -0.02 -0.02 -0.07 -0.04 6.85 6.70 1sliA1 SER 695 H 0.12 0.62 0.34 -0.55 8.46 9.00 1sliA1 SER 695 HA 0.07 0.13 0.75 -0.75 4.49 4.69 1sliA1 SER 695 HB2 0.03 0.04 -0.18 -0.04 3.95 3.79 1sliA1 SER 695 HB3 0.02 -0.02 -0.01 -0.04 3.93 3.88 1sliA1 VAL 696 H 0.02 0.20 0.09 -0.55 8.24 8.00 1sliA1 VAL 696 HA -0.18 0.36 1.02 -0.75 4.13 4.58 1sliA1 VAL 696 HB -0.15 -0.01 -0.00 -0.04 2.12 1.92 1sliA1 VAL 696 HG13 -1.12 -0.00 -0.43 -0.04 0.97 -0.62 1sliA1 VAL 696 HG23 -0.03 -0.00 -0.28 -0.04 0.95 0.59 1sliA1 GLU 697 H -0.22 0.73 0.22 -0.55 8.60 8.78 1sliA1 GLU 697 HA -0.07 0.14 0.78 -0.75 4.29 4.39 1sliA1 GLU 697 HB2 -0.06 0.01 0.02 -0.04 2.09 2.03 1sliA1 GLU 697 HB3 -0.10 -0.00 0.23 -0.04 1.99 2.08 1sliA1 GLU 697 HG2 -0.03 0.01 -0.34 -0.04 2.34 1.93 1sliA1 GLU 697 HG3 -0.01 0.02 -0.05 -0.04 2.34 2.26 1sliA1 TRP 698 H 0.11 0.26 0.03 -0.55 7.97 7.82 1sliA1 TRP 698 HA 0.09 0.12 0.63 -0.75 4.62 4.70 1sliA1 TRP 698 HB2 -0.02 0.04 0.14 -0.04 3.23 3.35 1sliA1 TRP 698 HB3 0.14 0.05 0.00 -0.04 3.23 3.38 1sliA1 TRP 698 HD1 -0.08 0.07 -0.01 -0.04 7.22 7.17 1sliA1 TRP 698 HE1 -0.05 -0.02 -0.09 -0.04 10.20 10.00 1sliA1 TRP 698 HE3 0.15 0.04 -0.43 -0.04 7.59 7.30 1sliA1 TRP 698 HZ2 -0.62 -0.00 -0.16 -0.04 7.44 6.62 1sliA1 TRP 698 HZ3 0.00 0.02 -0.29 -0.04 7.13 6.82 1sliA1 TRP 698 HH2 -0.32 -0.01 -0.23 -0.04 7.19 6.58 1sliA1 LYS 699 H 0.03 0.37 0.30 -0.55 8.42 8.57 1sliA1 LYS 699 HA -0.06 0.08 0.46 -0.75 4.32 4.05 1sliA1 LYS 699 HB2 -0.14 -0.01 0.06 -0.04 1.87 1.74 1sliA1 LYS 699 HB3 -0.31 0.01 0.08 -0.04 1.79 1.54 1sliA1 LYS 699 HG2 -1.02 0.01 -0.07 -0.04 1.46 0.34 1sliA1 LYS 699 HG3 -0.28 -0.02 0.06 -0.04 1.46 1.18 1sliA1 LYS 699 HD2 -0.13 -0.01 0.00 -0.04 1.69 1.51 1sliA1 LYS 699 HD3 -0.21 -0.01 -0.03 -0.04 1.68 1.38 1sliA1 LYS 699 HE2 -0.22 0.01 -0.01 -0.04 2.99 2.73 1sliA1 LYS 699 HE3 -0.12 -0.01 0.00 -0.04 2.99 2.82 1sliA1 TYR 700 H 0.26 0.30 0.12 -0.55 8.29 8.42 1sliA1 TYR 700 HA 0.01 0.24 1.05 -0.75 4.56 5.11 1sliA1 TYR 700 HB2 0.03 -0.13 0.06 -0.04 3.06 2.97 1sliA1 TYR 700 HB3 -0.03 0.19 0.04 -0.04 2.98 3.14 1sliA1 TYR 700 HD2 0.00 0.02 -0.03 -0.04 7.15 7.10 1sliA1 TYR 700 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 1sliA1 SER 701 H -0.07 0.28 0.21 -0.55 8.46 8.33 1sliA1 SER 701 HA -0.74 0.22 0.84 -0.75 4.49 4.06 1sliA1 SER 701 HB2 -1.64 -0.00 -0.04 -0.04 3.95 2.24 1sliA1 SER 701 HB3 -1.85 0.05 -0.14 -0.04 3.93 1.95 1sliA1 TYR 702 H -0.39 0.45 0.23 -0.55 8.29 8.03 1sliA1 TYR 702 HA -0.25 0.15 0.95 -0.75 4.56 4.65 1sliA1 TYR 702 HB2 -0.23 0.16 0.01 -0.04 3.06 2.95 1sliA1 TYR 702 HB3 -0.31 -0.08 0.19 -0.04 2.98 2.73 1sliA1 TYR 702 HD2 -0.32 0.02 -0.16 -0.04 7.15 6.65 1sliA1 TYR 702 HE2 -0.31 -0.01 -0.14 -0.04 6.85 6.35 1sliA1 ALA 703 H -0.56 0.18 0.09 -0.55 8.40 7.57 1sliA1 ALA 703 HA -0.32 0.21 0.79 -0.75 4.34 4.26 1sliA1 ALA 703 HB3 -0.27 0.02 0.06 -0.04 1.41 1.18 1sliA1 VAL 704 H -0.24 0.61 0.23 -0.55 8.24 8.29 1sliA1 VAL 704 HA -0.07 -0.01 0.42 -0.75 4.13 3.72 1sliA1 VAL 704 HB -0.15 0.19 0.04 -0.04 2.12 2.15 1sliA1 VAL 704 HG13 0.20 -0.02 -0.19 -0.04 0.97 0.92 1sliA1 VAL 704 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.75 1sliA1 ASP 705 H -0.08 0.22 -0.10 -0.55 8.40 7.88 1sliA1 ASP 705 HA 0.00 0.14 0.54 -0.75 4.63 4.55 1sliA1 ASP 705 HB2 0.13 0.07 -0.30 -0.04 2.71 2.57 1sliA1 ASP 705 HB3 0.07 0.08 0.05 -0.04 2.70 2.86 1sliA1 THR 706 H 0.01 0.02 0.18 -0.55 8.28 7.95 1sliA1 THR 706 HA -0.04 0.21 0.62 -0.75 4.39 4.43 1sliA1 THR 706 HB -0.01 0.05 0.11 -0.04 4.32 4.44 1sliA1 THR 706 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 1sliA1 PRO 707 HA -0.02 0.08 0.37 -0.51 4.44 4.36 1sliA1 PRO 707 HB2 -0.01 0.00 0.02 -0.04 2.28 2.26 1sliA1 PRO 707 HB3 -0.02 0.06 0.06 -0.04 2.02 2.08 1sliA1 PRO 707 HG2 -0.03 0.05 0.07 -0.04 2.03 2.08 1sliA1 PRO 707 HG3 -0.04 0.09 0.09 -0.04 2.03 2.12 1sliA1 PRO 707 HD2 -0.02 0.09 0.17 -0.04 3.68 3.88 1sliA1 PRO 707 HD3 -0.04 0.15 0.24 -0.04 3.65 3.96 1sliA1 GLN 708 H 0.02 0.10 -0.24 -0.55 8.47 7.81 1sliA1 GLN 708 HA 0.04 0.20 0.73 -0.75 4.36 4.58 1sliA1 GLN 708 HB2 0.05 0.25 -0.25 -0.04 2.15 2.15 1sliA1 GLN 708 HB3 0.05 -0.08 -0.02 -0.04 2.02 1.93 1sliA1 GLN 708 HG2 0.02 -0.03 -0.08 -0.04 2.40 2.27 1sliA1 GLN 708 HG3 0.03 -0.02 -0.11 -0.04 2.39 2.25 1sliA1 GLN 708 HE21 0.01 0.02 -0.11 -0.04 6.97 6.85 1sliA1 GLN 708 HE22 0.01 -0.02 -0.13 -0.04 7.69 7.50 1sliA1 MET 709 H 0.05 0.33 -0.15 -0.55 8.47 8.16 1sliA1 MET 709 HA 0.10 0.07 0.53 -0.75 4.52 4.46 1sliA1 MET 709 HB2 0.09 0.06 0.14 -0.04 2.15 2.41 1sliA1 MET 709 HB3 0.14 0.13 0.02 -0.04 2.03 2.27 1sliA1 MET 709 HG2 0.06 0.00 0.06 -0.04 2.63 2.71 1sliA1 MET 709 HG3 0.07 -0.25 0.15 -0.04 2.56 2.49 1sliA1 MET 709 HE3 0.08 -0.03 -0.21 -0.04 2.10 1.90 1sliA1 GLY 710 H 0.14 0.16 0.17 -0.55 8.43 8.35 1sliA1 GLY 710 HA2 0.14 0.16 0.40 -0.51 4.01 4.21 1sliA1 GLY 710 HA3 0.15 -0.13 0.15 -0.51 4.01 3.68 1sliA1 TYR 711 H 0.20 0.50 -0.07 -0.55 8.29 8.37 1sliA1 TYR 711 HA 0.25 0.24 0.75 -0.75 4.56 5.05 1sliA1 TYR 711 HB2 0.15 0.06 -0.39 -0.04 3.06 2.83 1sliA1 TYR 711 HB3 0.09 -0.11 -0.15 -0.04 2.98 2.77 1sliA1 TYR 711 HD2 0.11 0.07 -0.27 -0.04 7.15 7.01 1sliA1 TYR 711 HE2 -0.21 0.02 -0.24 -0.04 6.85 6.37 1sliA1 SER 712 H 0.06 0.53 0.28 -0.55 8.46 8.79 1sliA1 SER 712 HA 0.21 0.19 1.08 -0.75 4.49 5.22 1sliA1 SER 712 HB2 -0.00 0.01 0.33 -0.04 3.95 4.25 1sliA1 SER 712 HB3 0.17 -0.03 0.29 -0.04 3.93 4.31 1sliA1 TYR 713 H 0.36 0.00 0.26 -0.55 8.29 8.35 1sliA1 TYR 713 HA 0.08 0.20 0.48 -0.75 4.56 4.57 1sliA1 TYR 713 HB2 0.07 -0.14 0.23 -0.04 3.06 3.17 1sliA1 TYR 713 HB3 0.08 0.14 0.10 -0.04 2.98 3.26 1sliA1 TYR 713 HD2 0.06 -0.04 0.10 -0.04 7.15 7.23 1sliA1 TYR 713 HE2 0.07 0.05 0.09 -0.04 6.85 7.02 1sliA1 SER 714 H 0.10 0.30 0.16 -0.55 8.46 8.47 1sliA1 SER 714 HA 0.17 0.20 0.79 -0.75 4.49 4.90 1sliA1 SER 714 HB2 0.17 -0.06 -0.06 -0.04 3.95 3.96 1sliA1 SER 714 HB3 0.10 0.05 -0.32 -0.04 3.93 3.72 1sliA1 CYS 715 H 0.18 0.37 0.13 -0.55 8.50 8.64 1sliA1 CYS 715 HA 0.14 0.05 0.60 -0.75 4.58 4.61 1sliA1 CYS 715 HB2 0.15 0.32 -0.22 -0.04 2.97 3.17 1sliA1 CYS 715 HB3 0.16 -0.13 -0.09 -0.04 2.97 2.86 1sliA1 LEU 716 H 0.15 0.11 0.12 -0.55 8.37 8.20 1sliA1 LEU 716 HA 0.18 0.35 0.89 -0.75 4.35 5.01 1sliA1 LEU 716 HB2 0.14 -0.05 -0.02 -0.04 1.64 1.67 1sliA1 LEU 716 HB3 0.15 -0.00 -0.15 -0.04 1.64 1.60 1sliA1 LEU 716 HG 0.11 -0.01 -0.15 -0.04 1.64 1.55 1sliA1 LEU 716 HD13 0.13 0.02 -0.17 -0.04 0.93 0.86 1sliA1 LEU 716 HD23 0.12 0.01 -0.29 -0.04 0.89 0.70 1sliA1 ALA 717 H 0.19 0.46 0.22 -0.55 8.40 8.73 1sliA1 ALA 717 HA 0.17 0.10 0.66 -0.75 4.34 4.52 1sliA1 ALA 717 HB3 0.21 0.03 -0.27 -0.04 1.41 1.34 1sliA1 GLU 718 H 0.15 0.17 0.18 -0.55 8.60 8.55 1sliA1 GLU 718 HA 0.20 0.19 0.95 -0.75 4.29 4.88 1sliA1 GLU 718 HB2 0.20 -0.03 0.18 -0.04 2.09 2.41 1sliA1 GLU 718 HB3 0.08 -0.05 0.25 -0.04 1.99 2.22 1sliA1 GLU 718 HG2 0.02 0.21 -0.18 -0.04 2.34 2.35 1sliA1 GLU 718 HG3 0.15 0.15 0.07 -0.04 2.34 2.67 1sliA1 LEU 719 H 0.15 0.56 0.19 -0.55 8.37 8.72 1sliA1 LEU 719 HA 0.11 0.06 0.50 -0.75 4.35 4.26 1sliA1 LEU 719 HB2 0.10 -0.07 -0.08 -0.04 1.64 1.55 1sliA1 LEU 719 HB3 0.10 -0.02 0.03 -0.04 1.64 1.71 1sliA1 LEU 719 HG 0.19 -0.01 -0.15 -0.04 1.64 1.62 1sliA1 LEU 719 HD13 0.19 0.02 -0.16 -0.04 0.93 0.95 1sliA1 LEU 719 HD23 0.28 -0.01 -0.23 -0.04 0.89 0.90 1sliA1 PRO 720 HA 0.02 0.09 0.42 -0.51 4.44 4.46 1sliA1 PRO 720 HB2 0.01 -0.07 0.02 -0.04 2.28 2.19 1sliA1 PRO 720 HB3 0.00 0.03 0.07 -0.04 2.02 2.09 1sliA1 PRO 720 HG2 -0.01 0.15 0.15 -0.04 2.03 2.28 1sliA1 PRO 720 HG3 0.02 0.04 0.10 -0.04 2.03 2.14 1sliA1 PRO 720 HD2 0.03 -0.02 0.17 -0.04 3.68 3.82 1sliA1 PRO 720 HD3 0.05 0.11 0.15 -0.04 3.65 3.92 1sliA1 ASP 721 H 0.04 -0.03 -0.29 -0.55 8.40 7.57 1sliA1 ASP 721 HA 0.02 0.14 0.64 -0.75 4.63 4.68 1sliA1 ASP 721 HB2 0.02 -0.09 0.15 -0.04 2.71 2.76 1sliA1 ASP 721 HB3 0.02 0.05 0.06 -0.04 2.70 2.79 1sliA1 GLY 722 H 0.04 0.06 0.10 -0.55 8.43 8.08 1sliA1 GLY 722 HA2 0.09 0.19 0.38 -0.51 4.01 4.16 1sliA1 GLY 722 HA3 0.10 -0.08 0.35 -0.51 4.01 3.86 1sliA1 GLN 723 H 0.07 -0.07 -0.40 -0.55 8.47 7.52 1sliA1 GLN 723 HA 0.07 0.04 0.31 -0.75 4.36 4.03 1sliA1 GLN 723 HB2 0.06 -0.01 -0.09 -0.04 2.15 2.07 1sliA1 GLN 723 HB3 0.04 0.02 -0.10 -0.04 2.02 1.94 1sliA1 GLN 723 HG2 0.01 -0.06 -0.27 -0.04 2.40 2.03 1sliA1 GLN 723 HG3 0.03 -0.11 -0.05 -0.04 2.39 2.22 1sliA1 GLN 723 HE21 0.01 0.07 -0.08 -0.04 6.97 6.92 1sliA1 GLN 723 HE22 0.02 -0.05 -0.07 -0.04 7.69 7.55 1sliA1 VAL 724 H 0.07 0.64 0.31 -0.55 8.24 8.70 1sliA1 VAL 724 HA 0.16 0.26 1.07 -0.75 4.13 4.86 1sliA1 VAL 724 HB 0.05 -0.05 0.13 -0.04 2.12 2.21 1sliA1 VAL 724 HG13 0.10 0.01 -0.16 -0.04 0.97 0.88 1sliA1 VAL 724 HG23 0.03 -0.00 -0.10 -0.04 0.95 0.83 1sliA1 GLY 725 H 0.19 0.62 0.30 -0.55 8.43 9.00 1sliA1 GLY 725 HA2 0.01 0.16 0.82 -0.51 4.01 4.50 1sliA1 GLY 725 HA3 0.35 -0.01 0.28 -0.51 4.01 4.12 1sliA1 LEU 726 H -0.06 0.60 0.31 -0.55 8.37 8.67 1sliA1 LEU 726 HA 0.22 0.24 0.88 -0.75 4.35 4.94 1sliA1 LEU 726 HB2 0.18 -0.00 -0.29 -0.04 1.64 1.50 1sliA1 LEU 726 HB3 0.17 -0.08 0.07 -0.04 1.64 1.76 1sliA1 LEU 726 HG 0.10 -0.01 -0.19 -0.04 1.64 1.50 1sliA1 LEU 726 HD13 -0.15 -0.01 -0.20 -0.04 0.93 0.53 1sliA1 LEU 726 HD23 0.17 0.01 -0.31 -0.04 0.89 0.71 1sliA1 LEU 727 H 0.27 0.57 0.20 -0.55 8.37 8.86 1sliA1 LEU 727 HA 0.32 0.32 0.90 -0.75 4.35 5.13 1sliA1 LEU 727 HB2 0.20 -0.04 -0.06 -0.04 1.64 1.70 1sliA1 LEU 727 HB3 0.17 -0.02 0.05 -0.04 1.64 1.80 1sliA1 LEU 727 HG 0.09 -0.03 -0.24 -0.04 1.64 1.42 1sliA1 LEU 727 HD13 -0.04 0.03 -0.23 -0.04 0.93 0.65 1sliA1 LEU 727 HD23 -0.01 -0.03 -0.11 -0.04 0.89 0.71 1sliA1 TYR 728 H 0.16 0.68 0.27 -0.55 8.29 8.85 1sliA1 TYR 728 HA 0.02 0.19 0.87 -0.75 4.56 4.89 1sliA1 TYR 728 HB2 -0.38 0.11 -0.01 -0.04 3.06 2.74 1sliA1 TYR 728 HB3 -0.07 -0.08 -0.36 -0.04 2.98 2.43 1sliA1 TYR 728 HD2 -0.41 0.06 -0.25 -0.04 7.15 6.51 1sliA1 TYR 728 HE2 0.10 0.02 -0.16 -0.04 6.85 6.77 1sliA1 GLU 729 H 0.04 0.63 0.21 -0.55 8.60 8.94 1sliA1 GLU 729 HA -0.00 0.18 0.68 -0.75 4.29 4.39 1sliA1 GLU 729 HB2 0.08 -0.16 0.32 -0.04 2.09 2.30 1sliA1 GLU 729 HB3 0.24 0.03 0.07 -0.04 1.99 2.28 1sliA1 GLU 729 HG2 0.17 0.09 0.01 -0.04 2.34 2.57 1sliA1 GLU 729 HG3 0.12 0.06 0.00 -0.04 2.34 2.48 1sliA1 LYS 730 H -0.14 0.89 0.32 -0.55 8.42 8.93 1sliA1 LYS 730 HA 0.11 0.17 0.78 -0.75 4.32 4.63 1sliA1 LYS 730 HB2 -0.42 -0.05 0.07 -0.04 1.87 1.43 1sliA1 LYS 730 HB3 -0.03 0.06 0.25 -0.04 1.79 2.03 1sliA1 LYS 730 HG2 0.18 -0.00 0.04 -0.04 1.46 1.64 1sliA1 LYS 730 HG3 0.37 -0.02 0.02 -0.04 1.46 1.79 1sliA1 LYS 730 HD2 0.17 -0.02 -0.03 -0.04 1.69 1.76 1sliA1 LYS 730 HD3 0.09 0.07 -0.01 -0.04 1.68 1.80 1sliA1 LYS 730 HE2 0.15 -0.02 -0.06 -0.04 2.99 3.01 1sliA1 LYS 730 HE3 0.17 -0.04 -0.03 -0.04 2.99 3.05 1sliA1 TYR 731 H 0.18 0.43 -0.33 -0.55 8.29 8.02 1sliA1 TYR 731 HA 0.08 0.05 0.37 -0.75 4.56 4.31 1sliA1 TYR 731 HB2 0.04 -0.04 0.10 -0.04 3.06 3.13 1sliA1 TYR 731 HB3 0.03 0.25 -0.24 -0.04 2.98 2.98 1sliA1 TYR 731 HD2 0.00 -0.03 -0.23 -0.04 7.15 6.85 1sliA1 TYR 731 HE2 -0.04 0.05 -0.09 -0.04 6.85 6.73 1sliA1 ASP 732 H 0.09 0.21 0.12 -0.55 8.40 8.27 1sliA1 ASP 732 HA -0.09 0.21 0.91 -0.75 4.63 4.91 1sliA1 ASP 732 HB2 0.07 0.15 0.15 -0.04 2.71 3.04 1sliA1 ASP 732 HB3 0.05 0.01 0.27 -0.04 2.70 2.99 1sliA1 SER 733 H -0.40 0.24 0.08 -0.55 8.46 7.84 1sliA1 SER 733 HA -0.44 0.21 0.32 -0.75 4.49 3.83 1sliA1 SER 733 HB2 -0.15 0.08 0.17 -0.04 3.95 4.00 1sliA1 SER 733 HB3 -0.58 0.00 0.08 -0.04 3.93 3.40 1sliA1 TRP 734 H 0.13 -0.13 -0.42 -0.55 7.97 7.00 1sliA1 TRP 734 HA -0.10 0.24 0.79 -0.75 4.62 4.79 1sliA1 TRP 734 HB2 0.02 0.05 0.02 -0.04 3.23 3.27 1sliA1 TRP 734 HB3 -0.04 -0.15 0.05 -0.04 3.23 3.05 1sliA1 TRP 734 HD1 -0.40 -0.09 -0.15 -0.04 7.22 6.54 1sliA1 TRP 734 HE1 -0.69 -0.02 -0.02 -0.04 10.20 9.43 1sliA1 TRP 734 HE3 -0.02 0.00 0.01 -0.04 7.59 7.54 1sliA1 TRP 734 HZ2 -0.20 -0.02 0.01 -0.04 7.44 7.19 1sliA1 TRP 734 HZ3 0.01 0.01 0.00 -0.04 7.13 7.12 1sliA1 TRP 734 HH2 -0.02 0.02 0.01 -0.04 7.19 7.16 1sliA1 SER 735 H 0.12 -0.07 -0.04 -0.55 8.46 7.93 1sliA1 SER 735 HA 0.01 0.00 0.40 -0.75 4.49 4.15 1sliA1 SER 735 HB2 0.09 -0.02 0.14 -0.04 3.95 4.12 1sliA1 SER 735 HB3 0.05 0.26 0.18 -0.04 3.93 4.38 1sliA1 ARG 736 H -0.08 0.12 0.18 -0.55 8.46 8.14 1sliA1 ARG 736 HA -0.13 0.20 0.39 -0.75 4.34 4.05 1sliA1 ARG 736 HB2 -0.06 -0.07 0.08 -0.04 1.90 1.81 1sliA1 ARG 736 HB3 -0.06 0.05 0.11 -0.04 1.80 1.86 1sliA1 ARG 736 HG2 -0.23 0.05 0.06 -0.04 1.67 1.51 1sliA1 ARG 736 HG3 -0.12 -0.03 0.04 -0.04 1.67 1.53 1sliA1 ARG 736 HD2 -0.12 -0.01 0.01 -0.04 3.22 3.07 1sliA1 ARG 736 HD3 -0.08 0.01 0.04 -0.04 3.22 3.15 1sliA1 ASN 737 H -0.01 -0.08 -0.45 -0.55 8.53 7.44 1sliA1 ASN 737 HA -0.01 0.29 0.88 -0.75 4.76 5.16 1sliA1 ASN 737 HB2 0.03 -0.05 -0.02 -0.04 2.88 2.80 1sliA1 ASN 737 HB3 0.03 0.03 0.09 -0.04 2.79 2.90 1sliA1 ASN 737 HD21 0.02 0.02 -0.04 -0.04 7.03 6.98 1sliA1 ASN 737 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.68 1sliA1 GLU 738 H -0.00 0.31 -0.27 -0.55 8.60 8.09 1sliA1 GLU 738 HA 0.04 0.27 0.87 -0.75 4.29 4.73 1sliA1 GLU 738 HB2 0.16 0.22 0.12 -0.04 2.09 2.55 1sliA1 GLU 738 HB3 0.27 -0.01 0.13 -0.04 1.99 2.34 1sliA1 GLU 738 HG2 0.08 0.13 -0.36 -0.04 2.34 2.15 1sliA1 GLU 738 HG3 0.08 -0.12 -0.08 -0.04 2.34 2.18 1sliA1 LEU 739 H -0.13 0.10 -0.29 -0.55 8.37 7.51 1sliA1 LEU 739 HA -0.21 0.06 0.42 -0.75 4.35 3.87 1sliA1 LEU 739 HB2 -0.62 0.06 -0.05 -0.04 1.64 0.99 1sliA1 LEU 739 HB3 -1.26 -0.05 0.03 -0.04 1.64 0.31 1sliA1 LEU 739 HG -0.19 -0.05 -0.04 -0.04 1.64 1.32 1sliA1 LEU 739 HD13 -0.15 0.04 -0.06 -0.04 0.93 0.72 1sliA1 LEU 739 HD23 -0.25 -0.00 -0.12 -0.04 0.89 0.48 1sliA1 HIS 740 H -0.41 0.02 0.15 -0.55 8.41 7.63 1sliA1 HIS 740 HA -0.58 -0.08 0.33 -0.75 4.63 3.55 1sliA1 HIS 740 HB2 -0.05 0.19 -0.02 -0.04 3.26 3.34 1sliA1 HIS 740 HB3 -0.27 -0.06 0.12 -0.04 3.20 2.95 1sliA1 HIS 740 HD2 0.08 0.16 -0.17 -0.04 6.97 6.99 1sliA1 HIS 740 HE1 -1.54 0.07 0.04 -0.04 7.75 6.27 1sliA1 LEU 741 H -0.13 0.09 -0.06 -0.55 8.37 7.73 1sliA1 LEU 741 HA 0.06 0.19 0.83 -0.75 4.35 4.68 1sliA1 LEU 741 HB2 -0.36 -0.11 -0.02 -0.04 1.64 1.11 1sliA1 LEU 741 HB3 -0.10 0.14 -0.06 -0.04 1.64 1.58 1sliA1 LEU 741 HG -0.08 0.12 -0.41 -0.04 1.64 1.24 1sliA1 LEU 741 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1sliA1 LEU 741 HD23 0.01 0.03 -0.10 -0.04 0.89 0.79 1sliA1 LYS 742 H 0.05 0.20 0.17 -0.55 8.42 8.29 1sliA1 LYS 742 HA -0.02 0.12 0.79 -0.75 4.32 4.46 1sliA1 LYS 742 HB2 -0.02 0.05 0.10 -0.04 1.87 1.96 1sliA1 LYS 742 HB3 -0.07 -0.06 0.17 -0.04 1.79 1.78 1sliA1 LYS 742 HG2 -0.51 0.08 0.02 -0.04 1.46 1.01 1sliA1 LYS 742 HG3 -0.01 0.02 0.04 -0.04 1.46 1.47 1sliA1 LYS 742 HD2 -0.04 0.05 0.06 -0.04 1.69 1.72 1sliA1 LYS 742 HD3 -0.13 -0.06 0.06 -0.04 1.68 1.51 1sliA1 LYS 742 HE2 -0.10 -0.05 -0.01 -0.04 2.99 2.79 1sliA1 LYS 742 HE3 0.01 0.07 0.04 -0.04 2.99 3.07 1sliA1 ASP 743 H 0.05 0.09 0.23 -0.55 8.40 8.23 1sliA1 ASP 743 HA 0.06 -0.07 0.40 -0.75 4.63 4.28 1sliA1 ASP 743 HB2 0.01 0.18 -0.08 -0.04 2.71 2.78 1sliA1 ASP 743 HB3 0.02 0.06 0.19 -0.04 2.70 2.93 1sliA1 ILE 744 H -0.02 0.00 -0.04 -0.55 8.25 7.65 1sliA1 ILE 744 HA -0.04 0.35 0.85 -0.75 4.18 4.57 1sliA1 ILE 744 HB -0.05 -0.15 -0.08 -0.04 1.89 1.56 1sliA1 ILE 744 HG12 -0.83 0.02 -0.11 -0.04 1.49 0.53 1sliA1 ILE 744 HG13 -0.17 -0.02 -0.10 -0.04 1.21 0.88 1sliA1 ILE 744 HG23 -0.17 0.07 -0.25 -0.04 0.93 0.55 1sliA1 ILE 744 HD13 0.02 0.01 -0.16 -0.04 0.88 0.71 1sliA1 LEU 745 H 0.01 0.00 -0.00 -0.55 8.37 7.83 1sliA1 LEU 745 HA -0.08 0.25 0.75 -0.75 4.35 4.52 1sliA1 LEU 745 HB2 0.07 -0.04 -0.02 -0.04 1.64 1.61 1sliA1 LEU 745 HB3 -0.00 -0.02 0.13 -0.04 1.64 1.71 1sliA1 LEU 745 HG 0.01 0.06 -0.24 -0.04 1.64 1.43 1sliA1 LEU 745 HD13 0.06 0.02 -0.34 -0.04 0.93 0.63 1sliA1 LEU 745 HD23 0.09 -0.03 -0.18 -0.04 0.89 0.73 1sliA1 LYS 746 H -0.34 0.60 0.33 -0.55 8.42 8.46 1sliA1 LYS 746 HA -0.02 0.30 1.07 -0.75 4.32 4.91 1sliA1 LYS 746 HB2 -0.22 -0.07 -0.05 -0.04 1.87 1.49 1sliA1 LYS 746 HB3 0.04 0.03 -0.01 -0.04 1.79 1.81 1sliA1 LYS 746 HG2 -0.23 0.06 -0.22 -0.04 1.46 1.02 1sliA1 LYS 746 HG3 -0.06 0.02 -0.09 -0.04 1.46 1.29 1sliA1 LYS 746 HD2 -0.05 0.02 -0.66 -0.04 1.69 0.96 1sliA1 LYS 746 HD3 -0.04 0.14 -0.25 -0.04 1.68 1.49 1sliA1 LYS 746 HE2 0.01 0.04 -0.07 -0.04 2.99 2.93 1sliA1 LYS 746 HE3 0.01 -0.02 -0.19 -0.04 2.99 2.75 1sliA1 PHE 747 H 0.15 0.71 0.38 -0.55 8.34 9.04 1sliA1 PHE 747 HA 0.11 0.37 1.15 -0.75 4.62 5.50 1sliA1 PHE 747 HB2 -0.17 -0.08 -0.11 -0.04 3.15 2.75 1sliA1 PHE 747 HB3 -0.03 0.01 0.02 -0.04 3.06 3.01 1sliA1 PHE 747 HD2 0.15 0.02 -0.21 -0.04 7.28 7.20 1sliA1 PHE 747 HE2 0.26 0.09 -0.12 -0.04 7.38 7.56 1sliA1 PHE 747 HZ 0.27 -0.06 -0.13 -0.04 7.32 7.36 1sliA1 GLU 748 H -0.16 0.70 0.40 -0.55 8.60 9.00 1sliA1 GLU 748 HA -0.22 0.11 0.87 -0.75 4.29 4.30 1sliA1 GLU 748 HB2 0.17 0.02 0.00 -0.04 2.09 2.23 1sliA1 GLU 748 HB3 -0.16 -0.01 0.06 -0.04 1.99 1.84 1sliA1 GLU 748 HG2 0.22 -0.02 -0.02 -0.04 2.34 2.48 1sliA1 GLU 748 HG3 0.27 -0.04 -0.54 -0.04 2.34 1.99 1sliA1 LYS 749 H -0.41 0.23 0.20 -0.55 8.42 7.88 1sliA1 LYS 749 HA -0.19 0.30 0.95 -0.75 4.32 4.63 1sliA1 LYS 749 HB2 -0.17 -0.02 -0.00 -0.04 1.87 1.64 1sliA1 LYS 749 HB3 -0.08 -0.06 -0.11 -0.04 1.79 1.50 1sliA1 LYS 749 HG2 -0.26 0.03 -0.20 -0.04 1.46 0.99 1sliA1 LYS 749 HG3 -0.41 -0.03 -0.34 -0.04 1.46 0.64 1sliA1 LYS 749 HD2 0.09 -0.05 -0.11 -0.04 1.69 1.58 1sliA1 LYS 749 HD3 0.28 0.11 -0.13 -0.04 1.68 1.90 1sliA1 LYS 749 HE2 0.04 0.03 -0.10 -0.04 2.99 2.92 1sliA1 LYS 749 HE3 -0.01 -0.07 -0.09 -0.04 2.99 2.78 1sliA1 TYR 750 H 0.02 0.55 0.26 -0.55 8.29 8.57 1sliA1 TYR 750 HA -0.14 0.14 0.92 -0.75 4.56 4.73 1sliA1 TYR 750 HB2 -0.19 0.05 -0.01 -0.04 3.06 2.87 1sliA1 TYR 750 HB3 -0.34 -0.02 -0.03 -0.04 2.98 2.56 1sliA1 TYR 750 HD2 -0.20 0.03 -0.14 -0.04 7.15 6.80 1sliA1 TYR 750 HE2 -0.00 -0.02 -0.11 -0.04 6.85 6.68 1sliA1 SER 751 H -0.03 0.16 0.15 -0.55 8.46 8.19 1sliA1 SER 751 HA -0.01 0.18 0.66 -0.75 4.49 4.56 1sliA1 SER 751 HB2 -0.03 -0.00 0.10 -0.04 3.95 3.98 1sliA1 SER 751 HB3 -0.03 0.12 0.05 -0.04 3.93 4.04 1sliA1 ILE 752 H -0.06 0.23 0.08 -0.55 8.25 7.96 1sliA1 ILE 752 HA -0.20 0.14 0.33 -0.75 4.18 3.69 1sliA1 ILE 752 HB -0.09 -0.02 0.07 -0.04 1.89 1.81 1sliA1 ILE 752 HG12 -0.11 0.02 0.03 -0.04 1.49 1.39 1sliA1 ILE 752 HG13 -0.28 0.07 -0.01 -0.04 1.21 0.95 1sliA1 ILE 752 HG23 -0.20 0.02 -0.08 -0.04 0.93 0.64 1sliA1 ILE 752 HD13 -0.57 0.02 -0.09 -0.04 0.88 0.19 1sliA1 SER 753 H -0.07 0.03 -0.26 -0.55 8.46 7.61 1sliA1 SER 753 HA -0.10 0.13 0.20 -0.75 4.49 3.96 1sliA1 SER 753 HB2 -0.04 0.01 0.02 -0.04 3.95 3.90 1sliA1 SER 753 HB3 -0.05 -0.03 -0.06 -0.04 3.93 3.76 1sliA1 GLU 754 H -0.09 0.02 -0.35 -0.55 8.60 7.63 1sliA1 GLU 754 HA -0.04 0.02 0.31 -0.75 4.29 3.82 1sliA1 GLU 754 HB2 -0.14 0.04 0.14 -0.04 2.09 2.08 1sliA1 GLU 754 HB3 -0.13 0.07 -0.02 -0.04 1.99 1.87 1sliA1 GLU 754 HG2 -0.01 0.22 0.00 -0.04 2.34 2.51 1sliA1 GLU 754 HG3 -0.04 -0.15 0.04 -0.04 2.34 2.15 1sliA1 LEU 755 H -0.26 0.51 -0.16 -0.55 8.37 7.92 1sliA1 LEU 755 HA -0.49 0.04 0.25 -0.75 4.35 3.39 1sliA1 LEU 755 HB2 -0.26 0.01 0.03 -0.04 1.64 1.39 1sliA1 LEU 755 HB3 -0.23 0.01 -0.17 -0.04 1.64 1.21 1sliA1 LEU 755 HG -0.25 0.03 -0.15 -0.04 1.64 1.23 1sliA1 LEU 755 HD13 -0.78 -0.01 -0.12 -0.04 0.93 -0.03 1sliA1 LEU 755 HD23 -0.17 0.00 -0.24 -0.04 0.89 0.44 1sliA1 THR 756 H -0.25 0.43 -0.41 -0.55 8.28 7.51 1sliA1 THR 756 HA -0.59 0.17 0.71 -0.75 4.39 3.93 1sliA1 THR 756 HB -0.81 -0.01 0.15 -0.04 4.32 3.61 1sliA1 THR 756 HG23 -0.86 -0.01 -0.07 -0.04 1.22 0.23 1sliA1 GLY 757 H -0.04 0.48 -0.47 -0.55 8.43 7.86 1sliA1 GLY 757 HA2 0.03 0.03 0.34 -0.51 4.01 3.90 1sliA1 GLY 757 HA3 0.03 0.06 0.37 -0.51 4.01 3.96 1sliA1 GLN 758 H -0.08 0.31 -0.49 -0.55 8.47 7.67 1sliA1 GLN 758 HA -0.01 0.14 0.50 -0.75 4.36 4.23 1sliA1 GLN 758 HB2 -0.08 0.06 -0.02 -0.04 2.15 2.06 1sliA1 GLN 758 HB3 -0.06 -0.08 0.06 -0.04 2.02 1.88 1sliA1 GLN 758 HG2 -0.02 0.03 0.13 -0.04 2.40 2.50 1sliA1 GLN 758 HG3 -0.02 0.01 0.03 -0.04 2.39 2.36 1sliA1 GLN 758 HE21 -0.02 -0.05 0.01 -0.04 6.97 6.87 1sliA1 GLN 758 HE22 -0.02 0.05 0.11 -0.04 7.69 7.79 1sliA1 ALA 759 H -0.01 0.11 -0.73 -0.55 8.40 7.23 1sliA1 ALA 759 HA 0.01 0.07 0.05 -0.75 4.34 3.71 1sliA1 ALA 759 HB3 -0.00 0.08 0.02 -0.04 1.41 1.47