============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. TYR 6 0.840 30.371 54.901 39.303 -99.200 -91.000 TYR 18 0.840 36.340 46.572 44.178 -99.200 -91.000 PHE 27 1.000 33.684 52.364 26.596 -99.200 -91.000 PHE 50 1.000 36.069 57.732 66.046 -99.200 -91.000 TYR 53 0.840 40.831 56.645 69.119 -99.200 -91.000 TYR 103 0.840 40.651 45.042 57.649 -99.200 -91.000 TYR 108 0.840 35.149 47.278 70.780 -99.200 -91.000 TYR 124 0.840 32.739 54.662 66.535 -99.200 -91.000 TYR 152 0.840 14.076 43.814 29.873 -99.200 -91.000 HIS 156 0.900 12.328 40.453 27.080 -99.200 -91.000 HIS 158 0.900 8.268 42.268 36.844 -99.200 -91.000 TRP 163 1.040 -1.359 39.358 45.223 -99.200 -91.000 TRP6 163 1.020 -1.753 39.910 47.485 -99.200 -91.000 HIS 170 0.900 -4.089 41.124 58.941 -99.200 -91.000 HIS 173 0.900 -3.966 51.123 60.678 -99.200 -91.000 PHE 179 1.000 6.225 59.037 66.066 -99.200 -91.000 TYR 180 0.840 -3.147 60.086 60.825 -99.200 -91.000 PHE 233 1.000 -0.400 48.078 66.815 -99.200 -91.000 HIS 251 0.900 6.740 44.566 56.865 -99.200 -91.000 PHE 265 1.000 13.804 45.459 65.679 -99.200 -91.000 PHE 272 1.000 7.767 37.009 69.724 -99.200 -91.000 TYR 273 0.840 12.088 37.336 71.252 -99.200 -91.000 HIS 280 0.900 16.549 33.432 81.575 -99.200 -91.000 PHE 289 1.000 18.863 41.773 74.720 -99.200 -91.000 TYR 299 0.840 19.227 33.566 70.010 -99.200 -91.000 TYR 321 0.840 11.760 32.371 68.791 -99.200 -91.000 HIS 340 0.900 17.177 36.248 65.234 -99.200 -91.000 TRP 362 1.040 10.862 33.576 51.815 -99.200 -91.000 TRP6 362 1.020 10.470 31.812 50.294 -99.200 -91.000 HIS 369 0.900 3.868 29.374 55.967 -99.200 -91.000 TYR 380 0.840 4.011 58.303 55.668 -99.200 -91.000 TYR 384 0.840 3.591 50.068 52.193 -99.200 -91.000 HIS 394 0.900 -10.398 44.883 40.828 -99.200 -91.000 PHE 397 1.000 -0.469 45.816 41.484 -99.200 -91.000 TYR 418 0.840 14.252 60.320 54.080 -99.200 -91.000 HIS 421 0.900 17.025 61.068 61.616 -99.200 -91.000 PHE 425 1.000 15.066 65.973 71.836 -99.200 -91.000 TRP 454 1.040 7.663 66.249 71.426 -99.200 -91.000 TRP6 454 1.020 9.384 67.525 70.439 -99.200 -91.000 TRP 467 1.040 7.287 68.500 46.089 -99.200 -91.000 TRP6 467 1.020 5.354 68.790 47.410 -99.200 -91.000 PHE 484 1.000 1.257 68.759 44.565 -99.200 -91.000 TRP 485 1.040 0.092 60.244 46.273 -99.200 -91.000 TRP6 485 1.020 0.226 57.929 46.755 -99.200 -91.000 HIS 492 0.900 4.500 68.475 57.552 -99.200 -91.000 TYR 503 0.840 4.493 78.535 47.019 -99.200 -91.000 TYR 507 0.840 5.393 77.187 38.989 -99.200 -91.000 PHE 525 1.000 -7.002 59.863 39.896 -99.200 -91.000 TYR 547 0.840 7.231 54.238 53.623 -99.200 -91.000 PHE 552 1.000 2.021 52.365 42.920 -99.200 -91.000 PHE 576 1.000 22.876 63.690 36.866 -99.200 -91.000 HIS 587 0.900 21.333 41.367 44.304 -99.200 -91.000 PHE 591 1.000 31.501 38.060 43.671 -99.200 -91.000 TYR 596 0.840 24.617 34.627 38.610 -99.200 -91.000 TRP 599 1.040 24.055 45.882 41.522 -99.200 -91.000 TRP6 599 1.020 22.910 46.804 43.371 -99.200 -91.000 PHE 605 1.000 24.616 49.130 32.490 -99.200 -91.000 HIS 614 0.900 24.028 68.774 35.166 -99.200 -91.000 TYR 619 0.840 31.081 72.280 32.643 -99.200 -91.000 HIS 658 0.900 29.199 45.765 35.299 -99.200 -91.000 PHE 659 1.000 31.454 41.212 26.038 -99.200 -91.000 TYR 660 0.840 26.849 40.442 25.796 -99.200 -91.000 TYR 664 0.840 25.153 44.798 22.685 -99.200 -91.000 TRP 665 1.040 29.350 53.858 25.504 -99.200 -91.000 TRP6 665 1.020 30.057 54.391 27.688 -99.200 -91.000 PHE 682 1.000 35.677 54.416 22.738 -99.200 -91.000 TYR 713 0.840 29.004 42.243 53.895 -99.200 -91.000 TYR 714 0.840 29.802 45.628 57.253 -99.200 -91.000 HIS 715 0.900 38.890 48.890 54.781 -99.200 -91.000 PHE 731 1.000 35.540 43.531 28.874 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j1wB1 THR 3 HA -0.01 -0.07 0.03 -0.75 4.39 3.59 1j1wB1 THR 3 HB 0.01 -0.01 -0.02 -0.04 4.32 4.26 1j1wB1 THR 3 HG23 0.01 -0.02 -0.17 -0.04 1.22 0.99 1j1wB1 PRO 4 HA -0.05 -0.09 0.40 -0.51 4.44 4.19 1j1wB1 PRO 4 HB2 -0.16 -0.00 0.14 -0.04 2.28 2.22 1j1wB1 PRO 4 HB3 -0.41 0.03 0.08 -0.04 2.02 1.68 1j1wB1 PRO 4 HG2 -0.07 0.02 0.10 -0.04 2.03 2.04 1j1wB1 PRO 4 HG3 -0.02 -0.04 0.11 -0.04 2.03 2.04 1j1wB1 PRO 4 HD2 -0.02 0.30 0.17 -0.04 3.68 4.09 1j1wB1 PRO 4 HD3 0.00 0.02 0.16 -0.04 3.65 3.79 1j1wB1 LYS 5 H -0.01 -0.03 0.18 -0.55 8.42 8.01 1j1wB1 LYS 5 HA -0.00 0.30 0.70 -0.75 4.32 4.56 1j1wB1 LYS 5 HB2 0.03 -0.02 0.09 -0.04 1.87 1.92 1j1wB1 LYS 5 HB3 0.02 -0.09 -0.06 -0.04 1.79 1.62 1j1wB1 LYS 5 HG2 0.01 0.08 -0.00 -0.04 1.46 1.50 1j1wB1 LYS 5 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 1j1wB1 LYS 5 HD2 0.02 -0.05 -0.07 -0.04 1.69 1.55 1j1wB1 LYS 5 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.58 1j1wB1 LYS 5 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 1j1wB1 LYS 5 HE3 0.03 0.03 -0.07 -0.04 2.99 2.95 1j1wB1 ILE 6 H 0.02 0.35 0.29 -0.55 8.25 8.36 1j1wB1 ILE 6 HA 0.05 0.27 0.77 -0.75 4.18 4.52 1j1wB1 ILE 6 HB 0.02 0.08 0.11 -0.04 1.89 2.07 1j1wB1 ILE 6 HG12 0.02 0.05 0.01 -0.04 1.49 1.52 1j1wB1 ILE 6 HG13 -0.02 0.11 -0.32 -0.04 1.21 0.95 1j1wB1 ILE 6 HG23 0.07 -0.05 -0.23 -0.04 0.93 0.68 1j1wB1 ILE 6 HD13 -0.00 -0.03 -0.18 -0.04 0.88 0.62 1j1wB1 ILE 7 H 0.07 0.55 0.31 -0.55 8.25 8.62 1j1wB1 ILE 7 HA 0.06 0.27 0.91 -0.75 4.18 4.67 1j1wB1 ILE 7 HB 0.04 -0.10 0.15 -0.04 1.89 1.94 1j1wB1 ILE 7 HG12 0.04 0.10 -0.08 -0.04 1.49 1.51 1j1wB1 ILE 7 HG13 0.03 -0.05 -0.11 -0.04 1.21 1.04 1j1wB1 ILE 7 HG23 0.02 -0.02 -0.32 -0.04 0.93 0.57 1j1wB1 ILE 7 HD13 0.03 0.01 -0.26 -0.04 0.88 0.63 1j1wB1 TYR 8 H 0.15 0.72 0.29 -0.55 8.29 8.90 1j1wB1 TYR 8 HA 0.02 0.11 0.81 -0.75 4.56 4.75 1j1wB1 TYR 8 HB2 0.01 0.05 0.01 -0.04 3.06 3.09 1j1wB1 TYR 8 HB3 -0.01 -0.03 0.07 -0.04 2.98 2.97 1j1wB1 TYR 8 HD2 -0.01 -0.00 -0.12 -0.04 7.15 6.98 1j1wB1 TYR 8 HE2 0.00 -0.04 -0.08 -0.04 6.85 6.69 1j1wB1 THR 9 H -0.24 0.52 0.25 -0.55 8.28 8.27 1j1wB1 THR 9 HA -0.04 0.07 0.72 -0.75 4.39 4.38 1j1wB1 THR 9 HB -0.06 -0.02 0.04 -0.04 4.32 4.24 1j1wB1 THR 9 HG23 -0.06 0.16 0.00 -0.04 1.22 1.28 1j1wB1 LEU 10 H -0.04 0.64 0.42 -0.55 8.37 8.84 1j1wB1 LEU 10 HA -0.06 0.14 0.78 -0.75 4.35 4.46 1j1wB1 LEU 10 HB2 -0.03 -0.14 0.18 -0.04 1.64 1.61 1j1wB1 LEU 10 HB3 -0.04 0.05 0.05 -0.04 1.64 1.65 1j1wB1 LEU 10 HG -0.01 -0.02 -0.08 -0.04 1.64 1.49 1j1wB1 LEU 10 HD13 -0.05 0.01 -0.09 -0.04 0.93 0.75 1j1wB1 LEU 10 HD23 0.01 0.04 -0.25 -0.04 0.89 0.64 1j1wB1 THR 11 H -0.07 0.15 -0.01 -0.55 8.28 7.80 1j1wB1 THR 11 HA -0.05 0.17 1.05 -0.75 4.39 4.81 1j1wB1 THR 11 HB -0.06 -0.09 0.15 -0.04 4.32 4.28 1j1wB1 THR 11 HG23 -0.08 0.09 -0.44 -0.04 1.22 0.75 1j1wB1 ASP 12 H -0.08 0.11 0.19 -0.55 8.40 8.07 1j1wB1 ASP 12 HA -0.07 0.52 1.58 -0.75 4.63 5.90 1j1wB1 ASP 12 HB2 -0.05 -0.16 0.26 -0.04 2.71 2.72 1j1wB1 ASP 12 HB3 -0.03 0.12 0.08 -0.04 2.70 2.83 1j1wB1 GLU 13 H -0.16 -0.04 0.11 -0.55 8.60 7.96 1j1wB1 GLU 13 HA -0.31 0.46 0.85 -0.75 4.29 4.53 1j1wB1 GLU 13 HB2 -0.11 -0.18 0.16 -0.04 2.09 1.92 1j1wB1 GLU 13 HB3 -0.11 0.08 0.07 -0.04 1.99 1.99 1j1wB1 GLU 13 HG2 -0.32 0.14 -0.04 -0.04 2.34 2.07 1j1wB1 GLU 13 HG3 -0.29 -0.01 -0.23 -0.04 2.34 1.77 1j1wB1 ALA 14 H -0.20 -0.04 0.07 -0.55 8.40 7.68 1j1wB1 ALA 14 HA -0.29 0.17 0.35 -0.75 4.34 3.82 1j1wB1 ALA 14 HB3 -0.31 0.02 0.10 -0.04 1.41 1.18 1j1wB1 PRO 15 HA -0.88 0.12 0.28 -0.51 4.44 3.45 1j1wB1 PRO 15 HB2 -0.28 -0.06 -0.06 -0.04 2.28 1.84 1j1wB1 PRO 15 HB3 -0.23 0.13 -0.00 -0.04 2.02 1.88 1j1wB1 PRO 15 HG2 -0.27 0.05 -0.03 -0.04 2.03 1.74 1j1wB1 PRO 15 HG3 -1.02 0.17 0.00 -0.04 2.03 1.15 1j1wB1 PRO 15 HD2 -0.44 -0.15 -0.15 -0.04 3.68 2.90 1j1wB1 PRO 15 HD3 -0.99 -0.05 0.19 -0.04 3.65 2.76 1j1wB1 ALA 16 H -0.27 -0.08 -0.63 -0.55 8.40 6.87 1j1wB1 ALA 16 HA -0.05 -0.05 0.16 -0.75 4.34 3.65 1j1wB1 ALA 16 HB3 -0.07 0.06 -0.28 -0.04 1.41 1.08 1j1wB1 LEU 17 H -0.18 0.41 -0.08 -0.55 8.37 7.97 1j1wB1 LEU 17 HA -0.04 0.03 0.35 -0.75 4.35 3.94 1j1wB1 LEU 17 HB2 -0.31 0.00 0.15 -0.04 1.64 1.45 1j1wB1 LEU 17 HB3 -0.39 0.03 -0.02 -0.04 1.64 1.22 1j1wB1 LEU 17 HG -0.18 0.05 -0.01 -0.04 1.64 1.46 1j1wB1 LEU 17 HD13 -0.39 -0.02 -0.04 -0.04 0.93 0.44 1j1wB1 LEU 17 HD23 -0.15 0.01 -0.05 -0.04 0.89 0.65 1j1wB1 ALA 18 H -0.26 0.62 -0.08 -0.55 8.40 8.13 1j1wB1 ALA 18 HA 0.07 -0.03 0.28 -0.75 4.34 3.91 1j1wB1 ALA 18 HB3 -0.06 0.02 0.04 -0.04 1.41 1.37 1j1wB1 THR 19 H 0.02 0.52 -0.39 -0.55 8.28 7.88 1j1wB1 THR 19 HA 0.07 -0.10 0.39 -0.75 4.39 4.00 1j1wB1 THR 19 HB -0.07 0.11 0.03 -0.04 4.32 4.34 1j1wB1 THR 19 HG23 0.21 -0.02 -0.04 -0.04 1.22 1.33 1j1wB1 TYR 20 H 0.31 0.62 -0.03 -0.55 8.29 8.64 1j1wB1 TYR 20 HA -0.02 -0.00 0.36 -0.75 4.56 4.15 1j1wB1 TYR 20 HB2 -0.02 0.11 0.04 -0.04 3.06 3.14 1j1wB1 TYR 20 HB3 -0.00 -0.01 -0.01 -0.04 2.98 2.91 1j1wB1 TYR 20 HD2 -0.02 0.16 0.08 -0.04 7.15 7.33 1j1wB1 TYR 20 HE2 -0.01 -0.04 -0.11 -0.04 6.85 6.66 1j1wB1 SER 21 H 0.09 0.27 -0.50 -0.55 8.46 7.77 1j1wB1 SER 21 HA 0.05 0.21 0.73 -0.75 4.49 4.73 1j1wB1 SER 21 HB2 0.15 0.08 0.03 -0.04 3.95 4.16 1j1wB1 SER 21 HB3 0.22 0.03 0.15 -0.04 3.93 4.29 1j1wB1 LEU 22 H -0.20 0.53 0.19 -0.55 8.37 8.34 1j1wB1 LEU 22 HA -0.33 0.11 0.58 -0.75 4.35 3.96 1j1wB1 LEU 22 HB2 -1.26 -0.04 0.06 -0.04 1.64 0.35 1j1wB1 LEU 22 HB3 -0.21 0.03 0.05 -0.04 1.64 1.47 1j1wB1 LEU 22 HG -0.12 0.00 -0.29 -0.04 1.64 1.18 1j1wB1 LEU 22 HD13 0.09 -0.00 0.01 -0.04 0.93 0.98 1j1wB1 LEU 22 HD23 0.20 -0.01 -0.10 -0.04 0.89 0.94 1j1wB1 LEU 23 H -0.12 0.50 -0.01 -0.55 8.37 8.19 1j1wB1 LEU 23 HA -0.33 -0.04 0.28 -0.75 4.35 3.51 1j1wB1 LEU 23 HB2 -0.13 -0.07 0.11 -0.04 1.64 1.52 1j1wB1 LEU 23 HB3 -0.12 0.14 0.03 -0.04 1.64 1.64 1j1wB1 LEU 23 HG -0.07 -0.05 -0.10 -0.04 1.64 1.38 1j1wB1 LEU 23 HD13 -0.09 0.00 -0.27 -0.04 0.93 0.53 1j1wB1 LEU 23 HD23 -0.44 -0.02 -0.05 -0.04 0.89 0.33 1j1wB1 PRO 24 HA -0.06 0.04 0.38 -0.51 4.44 4.29 1j1wB1 PRO 24 HB2 -0.08 0.05 -0.07 -0.04 2.28 2.14 1j1wB1 PRO 24 HB3 -0.06 -0.01 0.03 -0.04 2.02 1.95 1j1wB1 PRO 24 HG2 -0.07 0.19 -0.06 -0.04 2.03 2.05 1j1wB1 PRO 24 HG3 -0.04 0.14 0.03 -0.04 2.03 2.13 1j1wB1 PRO 24 HD2 -0.08 0.03 -0.43 -0.04 3.68 3.17 1j1wB1 PRO 24 HD3 -0.07 0.06 -0.04 -0.04 3.65 3.56 1j1wB1 ILE 25 H -0.06 0.27 -0.35 -0.55 8.25 7.56 1j1wB1 ILE 25 HA 0.10 0.03 0.30 -0.75 4.18 3.85 1j1wB1 ILE 25 HB -0.03 0.15 0.22 -0.04 1.89 2.19 1j1wB1 ILE 25 HG12 0.03 -0.02 0.02 -0.04 1.49 1.48 1j1wB1 ILE 25 HG13 -0.05 0.14 0.09 -0.04 1.21 1.35 1j1wB1 ILE 25 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.77 1j1wB1 ILE 25 HD13 0.16 -0.02 -0.03 -0.04 0.88 0.95 1j1wB1 ILE 26 H -0.04 0.68 0.02 -0.55 8.25 8.36 1j1wB1 ILE 26 HA 0.17 -0.06 0.30 -0.75 4.18 3.84 1j1wB1 ILE 26 HB -0.19 0.12 0.07 -0.04 1.89 1.85 1j1wB1 ILE 26 HG12 0.02 -0.05 -0.02 -0.04 1.49 1.39 1j1wB1 ILE 26 HG13 -0.10 0.26 -0.03 -0.04 1.21 1.29 1j1wB1 ILE 26 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 1j1wB1 ILE 26 HD13 -0.34 -0.04 -0.13 -0.04 0.88 0.33 1j1wB1 LYS 27 H -0.03 0.65 -0.48 -0.55 8.42 8.01 1j1wB1 LYS 27 HA -0.00 -0.06 0.34 -0.75 4.32 3.84 1j1wB1 LYS 27 HB2 -0.05 0.17 0.13 -0.04 1.87 2.08 1j1wB1 LYS 27 HB3 -0.02 0.01 0.04 -0.04 1.79 1.78 1j1wB1 LYS 27 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.40 1j1wB1 LYS 27 HG3 -0.03 -0.02 0.06 -0.04 1.46 1.43 1j1wB1 LYS 27 HD2 -0.06 -0.01 -0.12 -0.04 1.69 1.46 1j1wB1 LYS 27 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.52 1j1wB1 LYS 27 HE2 -0.02 -0.02 0.04 -0.04 2.99 2.95 1j1wB1 LYS 27 HE3 -0.03 0.11 0.02 -0.04 2.99 3.05 1j1wB1 ALA 28 H 0.12 0.73 0.01 -0.55 8.40 8.70 1j1wB1 ALA 28 HA -0.04 0.04 0.65 -0.75 4.34 4.25 1j1wB1 ALA 28 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 1j1wB1 PHE 29 H 0.36 0.42 -0.07 -0.55 8.34 8.50 1j1wB1 PHE 29 HA 0.14 0.14 0.66 -0.75 4.62 4.81 1j1wB1 PHE 29 HB2 -0.61 0.08 0.08 -0.04 3.15 2.66 1j1wB1 PHE 29 HB3 -1.16 -0.05 -0.02 -0.04 3.06 1.80 1j1wB1 PHE 29 HD2 -1.08 0.07 -0.03 -0.04 7.28 6.20 1j1wB1 PHE 29 HE2 0.01 -0.05 -0.10 -0.04 7.38 7.20 1j1wB1 PHE 29 HZ 0.18 0.13 0.10 -0.04 7.32 7.69 1j1wB1 THR 30 H 0.07 0.46 -0.03 -0.55 8.28 8.23 1j1wB1 THR 30 HA 0.01 0.08 0.55 -0.75 4.39 4.27 1j1wB1 THR 30 HB 0.02 -0.01 -0.03 -0.04 4.32 4.25 1j1wB1 THR 30 HG23 0.10 -0.02 -0.09 -0.04 1.22 1.18 1j1wB1 GLY 31 H 0.01 0.13 -0.64 -0.55 8.43 7.38 1j1wB1 GLY 31 HA2 -0.01 0.11 0.41 -0.51 4.01 4.01 1j1wB1 GLY 31 HA3 -0.03 0.12 0.32 -0.51 4.01 3.92 1j1wB1 SER 32 H -0.01 0.29 -0.10 -0.55 8.46 8.09 1j1wB1 SER 32 HA -0.02 0.10 0.52 -0.75 4.49 4.33 1j1wB1 SER 32 HB2 -0.01 -0.06 0.18 -0.04 3.95 4.02 1j1wB1 SER 32 HB3 -0.05 0.02 0.12 -0.04 3.93 3.99 1j1wB1 SER 33 H -0.01 0.32 -0.86 -0.55 8.46 7.36 1j1wB1 SER 33 HA -0.01 0.15 0.87 -0.75 4.49 4.75 1j1wB1 SER 33 HB2 -0.01 0.12 -0.07 -0.04 3.95 3.94 1j1wB1 SER 33 HB3 -0.01 -0.11 0.04 -0.04 3.93 3.80 1j1wB1 GLY 34 H -0.01 0.25 -0.18 -0.55 8.43 7.94 1j1wB1 GLY 34 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 1j1wB1 GLY 34 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.81 1j1wB1 ILE 35 H -0.01 0.33 -0.07 -0.55 8.25 7.95 1j1wB1 ILE 35 HA -0.03 0.21 0.85 -0.75 4.18 4.46 1j1wB1 ILE 35 HB -0.00 0.10 0.01 -0.04 1.89 1.95 1j1wB1 ILE 35 HG12 -0.04 0.05 -0.16 -0.04 1.49 1.30 1j1wB1 ILE 35 HG13 -0.01 0.07 -0.45 -0.04 1.21 0.77 1j1wB1 ILE 35 HG23 -0.01 -0.01 -0.25 -0.04 0.93 0.62 1j1wB1 ILE 35 HD13 0.00 -0.05 -0.08 -0.04 0.88 0.71 1j1wB1 ALA 36 H -0.02 0.52 -0.10 -0.55 8.40 8.26 1j1wB1 ALA 36 HA -0.01 0.10 0.86 -0.75 4.34 4.55 1j1wB1 ALA 36 HB3 -0.00 0.08 -0.08 -0.04 1.41 1.36 1j1wB1 VAL 37 H -0.00 0.22 0.04 -0.55 8.24 7.95 1j1wB1 VAL 37 HA 0.03 0.30 0.95 -0.75 4.13 4.66 1j1wB1 VAL 37 HB -0.01 -0.02 0.14 -0.04 2.12 2.19 1j1wB1 VAL 37 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.79 1j1wB1 VAL 37 HG23 0.01 0.03 -0.22 -0.04 0.95 0.72 1j1wB1 GLU 38 H 0.03 0.34 0.16 -0.55 8.60 8.58 1j1wB1 GLU 38 HA 0.01 0.14 0.78 -0.75 4.29 4.48 1j1wB1 GLU 38 HB2 0.02 -0.03 -0.05 -0.04 2.09 2.00 1j1wB1 GLU 38 HB3 0.02 -0.00 0.08 -0.04 1.99 2.04 1j1wB1 GLU 38 HG2 0.01 0.01 -0.10 -0.04 2.34 2.23 1j1wB1 GLU 38 HG3 0.01 0.05 -0.15 -0.04 2.34 2.22 1j1wB1 THR 39 H 0.02 0.15 0.18 -0.55 8.28 8.08 1j1wB1 THR 39 HA 0.06 0.46 1.08 -0.75 4.39 5.24 1j1wB1 THR 39 HB 0.02 -0.05 0.03 -0.04 4.32 4.29 1j1wB1 THR 39 HG23 0.03 0.02 -0.14 -0.04 1.22 1.10 1j1wB1 ARG 40 H 0.01 0.36 0.22 -0.55 8.46 8.50 1j1wB1 ARG 40 HA 0.00 0.15 0.69 -0.75 4.34 4.44 1j1wB1 ARG 40 HB2 -0.00 -0.03 -0.03 -0.04 1.90 1.80 1j1wB1 ARG 40 HB3 -0.00 -0.03 -0.11 -0.04 1.80 1.61 1j1wB1 ARG 40 HG2 0.01 0.04 -0.44 -0.04 1.67 1.24 1j1wB1 ARG 40 HG3 0.01 0.00 -0.13 -0.04 1.67 1.50 1j1wB1 ARG 40 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.10 1j1wB1 ARG 40 HD3 0.00 -0.09 0.05 -0.04 3.22 3.15 1j1wB1 ASP 41 H -0.01 0.23 0.07 -0.55 8.40 8.15 1j1wB1 ASP 41 HA -0.02 0.11 0.90 -0.75 4.63 4.86 1j1wB1 ASP 41 HB2 -0.01 0.06 0.05 -0.04 2.71 2.77 1j1wB1 ASP 41 HB3 -0.01 0.07 0.19 -0.04 2.70 2.91 1j1wB1 ILE 42 H -0.03 0.54 0.32 -0.55 8.25 8.53 1j1wB1 ILE 42 HA -0.02 0.18 0.94 -0.75 4.18 4.53 1j1wB1 ILE 42 HB -0.03 -0.04 0.12 -0.04 1.89 1.90 1j1wB1 ILE 42 HG12 -0.04 0.06 0.01 -0.04 1.49 1.48 1j1wB1 ILE 42 HG13 -0.04 -0.01 -0.23 -0.04 1.21 0.89 1j1wB1 ILE 42 HG23 -0.02 -0.01 -0.22 -0.04 0.93 0.63 1j1wB1 ILE 42 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.66 1j1wB1 SER 43 H -0.04 0.10 0.01 -0.55 8.46 7.98 1j1wB1 SER 43 HA -0.04 -0.08 0.35 -0.75 4.49 3.97 1j1wB1 SER 43 HB2 -0.03 0.02 0.01 -0.04 3.95 3.91 1j1wB1 SER 43 HB3 -0.03 0.17 0.05 -0.04 3.93 4.08 1j1wB1 LEU 44 H -0.02 0.04 0.14 -0.55 8.37 7.98 1j1wB1 LEU 44 HA -0.05 0.22 0.43 -0.75 4.35 4.19 1j1wB1 LEU 44 HB2 -0.03 -0.11 0.18 -0.04 1.64 1.64 1j1wB1 LEU 44 HB3 -0.09 -0.04 0.14 -0.04 1.64 1.61 1j1wB1 LEU 44 HG -0.10 -0.00 0.01 -0.04 1.64 1.51 1j1wB1 LEU 44 HD13 -0.35 -0.02 -0.12 -0.04 0.93 0.40 1j1wB1 LEU 44 HD23 -0.13 0.03 -0.14 -0.04 0.89 0.61 1j1wB1 ALA 45 H -0.06 0.12 0.01 -0.55 8.40 7.92 1j1wB1 ALA 45 HA -0.13 0.09 0.30 -0.75 4.34 3.85 1j1wB1 ALA 45 HB3 -0.17 0.02 -0.00 -0.04 1.41 1.21 1j1wB1 GLY 46 H -0.11 0.04 -0.29 -0.55 8.43 7.53 1j1wB1 GLY 46 HA2 -0.11 0.11 0.32 -0.51 4.01 3.81 1j1wB1 GLY 46 HA3 -0.07 0.03 0.18 -0.51 4.01 3.65 1j1wB1 ARG 47 H -0.04 0.40 -0.44 -0.55 8.46 7.82 1j1wB1 ARG 47 HA -0.01 -0.06 0.32 -0.75 4.34 3.84 1j1wB1 ARG 47 HB2 -0.03 0.42 0.13 -0.04 1.90 2.38 1j1wB1 ARG 47 HB3 -0.02 0.07 0.08 -0.04 1.80 1.89 1j1wB1 ARG 47 HG2 -0.01 0.04 0.04 -0.04 1.67 1.71 1j1wB1 ARG 47 HG3 -0.01 -0.12 0.12 -0.04 1.67 1.62 1j1wB1 ARG 47 HD2 -0.02 -0.07 0.02 -0.04 3.22 3.12 1j1wB1 ARG 47 HD3 -0.02 -0.13 0.09 -0.04 3.22 3.12 1j1wB1 LEU 48 H -0.02 0.36 -0.39 -0.55 8.37 7.77 1j1wB1 LEU 48 HA 0.14 0.09 0.64 -0.75 4.35 4.46 1j1wB1 LEU 48 HB2 -0.02 0.05 0.12 -0.04 1.64 1.75 1j1wB1 LEU 48 HB3 0.11 -0.05 0.04 -0.04 1.64 1.71 1j1wB1 LEU 48 HG -0.02 0.08 -0.03 -0.04 1.64 1.64 1j1wB1 LEU 48 HD13 -0.13 -0.05 -0.15 -0.04 0.93 0.56 1j1wB1 LEU 48 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 1j1wB1 ILE 49 H -0.02 0.66 0.15 -0.55 8.25 8.50 1j1wB1 ILE 49 HA 0.05 -0.03 0.33 -0.75 4.18 3.78 1j1wB1 ILE 49 HB -0.02 0.05 0.06 -0.04 1.89 1.95 1j1wB1 ILE 49 HG12 -0.01 -0.08 0.05 -0.04 1.49 1.41 1j1wB1 ILE 49 HG13 -0.10 0.34 0.04 -0.04 1.21 1.45 1j1wB1 ILE 49 HG23 0.06 -0.04 0.02 -0.04 0.93 0.93 1j1wB1 ILE 49 HD13 -0.12 -0.02 -0.07 -0.04 0.88 0.63 1j1wB1 ALA 50 H 0.03 0.30 -0.73 -0.55 8.40 7.46 1j1wB1 ALA 50 HA 0.03 0.08 0.64 -0.75 4.34 4.33 1j1wB1 ALA 50 HB3 0.01 -0.02 0.02 -0.04 1.41 1.38 1j1wB1 THR 51 H 0.10 0.40 -0.16 -0.55 8.28 8.07 1j1wB1 THR 51 HA -0.07 0.03 0.57 -0.75 4.39 4.17 1j1wB1 THR 51 HB 0.32 0.02 0.14 -0.04 4.32 4.76 1j1wB1 THR 51 HG23 -0.34 -0.02 0.01 -0.04 1.22 0.83 1j1wB1 PHE 52 H 0.30 0.31 -0.24 -0.55 8.34 8.16 1j1wB1 PHE 52 HA 0.04 0.21 0.97 -0.75 4.62 5.09 1j1wB1 PHE 52 HB2 0.01 0.05 0.11 -0.04 3.15 3.27 1j1wB1 PHE 52 HB3 0.25 -0.12 0.12 -0.04 3.06 3.26 1j1wB1 PHE 52 HD2 -0.02 0.03 -0.06 -0.04 7.28 7.18 1j1wB1 PHE 52 HE2 -0.42 -0.01 -0.07 -0.04 7.38 6.84 1j1wB1 PHE 52 HZ -1.02 0.01 -0.06 -0.04 7.32 6.22 1j1wB1 PRO 53 HA 0.08 0.10 0.32 -0.51 4.44 4.43 1j1wB1 PRO 53 HB2 0.01 -0.00 -0.04 -0.04 2.28 2.21 1j1wB1 PRO 53 HB3 0.03 -0.01 0.04 -0.04 2.02 2.04 1j1wB1 PRO 53 HG2 -0.01 -0.00 0.02 -0.04 2.03 1.99 1j1wB1 PRO 53 HG3 0.01 0.17 -0.03 -0.04 2.03 2.15 1j1wB1 PRO 53 HD2 -0.02 0.00 0.06 -0.04 3.68 3.68 1j1wB1 PRO 53 HD3 -0.04 0.32 -0.76 -0.04 3.65 3.14 1j1wB1 GLU 54 H 0.06 0.09 -0.29 -0.55 8.60 7.92 1j1wB1 GLU 54 HA -0.02 0.08 0.32 -0.75 4.29 3.92 1j1wB1 GLU 54 HB2 -0.13 0.00 0.03 -0.04 2.09 1.95 1j1wB1 GLU 54 HB3 -0.04 -0.02 0.06 -0.04 1.99 1.95 1j1wB1 GLU 54 HG2 0.04 -0.08 -0.06 -0.04 2.34 2.20 1j1wB1 GLU 54 HG3 -0.48 0.00 -0.12 -0.04 2.34 1.70 1j1wB1 TYR 55 H 0.34 0.18 -0.28 -0.55 8.29 7.98 1j1wB1 TYR 55 HA 0.05 0.08 0.53 -0.75 4.56 4.47 1j1wB1 TYR 55 HB2 0.08 0.01 0.00 -0.04 3.06 3.11 1j1wB1 TYR 55 HB3 0.03 0.19 0.06 -0.04 2.98 3.23 1j1wB1 TYR 55 HD2 0.17 0.04 0.03 -0.04 7.15 7.35 1j1wB1 TYR 55 HE2 0.17 -0.03 -0.03 -0.04 6.85 6.92 1j1wB1 LEU 56 H 0.14 0.26 -0.35 -0.55 8.37 7.89 1j1wB1 LEU 56 HA 0.10 0.05 0.70 -0.75 4.35 4.45 1j1wB1 LEU 56 HB2 0.08 0.07 -0.10 -0.04 1.64 1.64 1j1wB1 LEU 56 HB3 0.09 -0.12 -0.03 -0.04 1.64 1.53 1j1wB1 LEU 56 HG 0.16 0.21 -0.01 -0.04 1.64 1.96 1j1wB1 LEU 56 HD13 0.09 0.02 -0.07 -0.04 0.93 0.94 1j1wB1 LEU 56 HD23 0.10 -0.03 -0.13 -0.04 0.89 0.79 1j1wB1 THR 57 H 0.06 0.04 0.10 -0.55 8.28 7.93 1j1wB1 THR 57 HA 0.03 0.26 0.68 -0.75 4.39 4.61 1j1wB1 THR 57 HB 0.03 -0.12 0.16 -0.04 4.32 4.34 1j1wB1 THR 57 HG23 0.04 0.04 -0.02 -0.04 1.22 1.25 1j1wB1 ASP 58 H 0.02 0.16 0.14 -0.55 8.40 8.17 1j1wB1 ASP 58 HA 0.02 0.11 0.36 -0.75 4.63 4.37 1j1wB1 ASP 58 HB2 0.02 -0.03 0.18 -0.04 2.71 2.84 1j1wB1 ASP 58 HB3 0.02 0.04 -0.02 -0.04 2.70 2.70 1j1wB1 THR 59 H 0.03 0.05 -0.19 -0.55 8.28 7.62 1j1wB1 THR 59 HA 0.03 0.25 0.79 -0.75 4.39 4.71 1j1wB1 THR 59 HB 0.03 0.05 0.18 -0.04 4.32 4.53 1j1wB1 THR 59 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.16 1j1wB1 GLN 60 H 0.05 0.38 -0.37 -0.55 8.47 7.98 1j1wB1 GLN 60 HA 0.08 0.26 0.98 -0.75 4.36 4.92 1j1wB1 GLN 60 HB2 0.10 -0.00 0.15 -0.04 2.15 2.35 1j1wB1 GLN 60 HB3 0.08 0.03 0.01 -0.04 2.02 2.10 1j1wB1 GLN 60 HG2 0.06 -0.11 -0.04 -0.04 2.40 2.27 1j1wB1 GLN 60 HG3 0.07 0.12 0.04 -0.04 2.39 2.58 1j1wB1 GLN 60 HE21 0.08 0.10 -0.04 -0.04 6.97 7.07 1j1wB1 GLN 60 HE22 0.08 0.05 -0.05 -0.04 7.69 7.72 1j1wB1 LYS 61 H 0.05 0.14 -0.10 -0.55 8.42 7.95 1j1wB1 LYS 61 HA 0.05 0.17 0.46 -0.75 4.32 4.25 1j1wB1 LYS 61 HB2 0.04 0.10 0.04 -0.04 1.87 2.01 1j1wB1 LYS 61 HB3 0.03 0.02 0.00 -0.04 1.79 1.80 1j1wB1 LYS 61 HG2 0.03 -0.56 0.07 -0.04 1.46 0.96 1j1wB1 LYS 61 HG3 0.03 0.05 0.02 -0.04 1.46 1.52 1j1wB1 LYS 61 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.59 1j1wB1 LYS 61 HD3 0.02 0.04 -0.03 -0.04 1.68 1.66 1j1wB1 LYS 61 HE2 0.02 0.07 -0.15 -0.04 2.99 2.89 1j1wB1 LYS 61 HE3 0.02 -0.16 -0.17 -0.04 2.99 2.64 1j1wB1 ILE 62 H 0.03 0.19 -0.05 -0.55 8.25 7.87 1j1wB1 ILE 62 HA 0.02 -0.02 0.44 -0.75 4.18 3.87 1j1wB1 ILE 62 HB 0.04 0.25 -0.32 -0.04 1.89 1.81 1j1wB1 ILE 62 HG12 0.01 0.02 -0.10 -0.04 1.49 1.38 1j1wB1 ILE 62 HG13 0.02 -0.02 0.06 -0.04 1.21 1.24 1j1wB1 ILE 62 HG23 0.01 0.00 -0.14 -0.04 0.93 0.76 1j1wB1 ILE 62 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.81 1j1wB1 SER 63 H 0.01 0.11 0.07 -0.55 8.46 8.10 1j1wB1 SER 63 HA 0.01 0.01 0.35 -0.75 4.49 4.10 1j1wB1 SER 63 HB2 0.00 0.02 -0.09 -0.04 3.95 3.84 1j1wB1 SER 63 HB3 0.01 0.05 0.09 -0.04 3.93 4.03 1j1wB1 ASP 64 H -0.00 0.13 0.13 -0.55 8.40 8.12 1j1wB1 ASP 64 HA -0.00 0.17 0.67 -0.75 4.63 4.71 1j1wB1 ASP 64 HB2 -0.01 0.19 0.15 -0.04 2.71 3.00 1j1wB1 ASP 64 HB3 -0.01 -0.03 0.24 -0.04 2.70 2.86 1j1wB1 ASP 65 H -0.00 0.42 0.18 -0.55 8.40 8.45 1j1wB1 ASP 65 HA -0.00 0.09 0.45 -0.75 4.63 4.41 1j1wB1 ASP 65 HB2 -0.01 0.21 -0.02 -0.04 2.71 2.85 1j1wB1 ASP 65 HB3 -0.00 -0.05 -0.05 -0.04 2.70 2.56 1j1wB1 LEU 66 H -0.01 0.20 -0.05 -0.55 8.37 7.96 1j1wB1 LEU 66 HA -0.01 0.06 0.40 -0.75 4.35 4.04 1j1wB1 LEU 66 HB2 -0.01 0.04 0.15 -0.04 1.64 1.77 1j1wB1 LEU 66 HB3 -0.01 0.01 0.06 -0.04 1.64 1.66 1j1wB1 LEU 66 HG -0.01 -0.06 0.03 -0.04 1.64 1.56 1j1wB1 LEU 66 HD13 -0.01 0.04 -0.07 -0.04 0.93 0.85 1j1wB1 LEU 66 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 1j1wB1 ALA 67 H -0.01 0.10 -0.21 -0.55 8.40 7.73 1j1wB1 ALA 67 HA -0.01 0.07 0.28 -0.75 4.34 3.93 1j1wB1 ALA 67 HB3 -0.01 0.06 0.04 -0.04 1.41 1.45 1j1wB1 GLU 68 H -0.00 0.15 -0.45 -0.55 8.60 7.75 1j1wB1 GLU 68 HA 0.00 0.07 0.49 -0.75 4.29 4.10 1j1wB1 GLU 68 HB2 0.00 0.07 0.06 -0.04 2.09 2.18 1j1wB1 GLU 68 HB3 0.00 0.01 0.11 -0.04 1.99 2.08 1j1wB1 GLU 68 HG2 0.01 -0.04 -0.04 -0.04 2.34 2.22 1j1wB1 GLU 68 HG3 0.01 -0.00 -0.02 -0.04 2.34 2.28 1j1wB1 LEU 69 H -0.00 0.72 0.04 -0.55 8.37 8.59 1j1wB1 LEU 69 HA 0.00 -0.01 0.36 -0.75 4.35 3.95 1j1wB1 LEU 69 HB2 -0.01 0.11 0.16 -0.04 1.64 1.86 1j1wB1 LEU 69 HB3 -0.00 -0.04 -0.06 -0.04 1.64 1.49 1j1wB1 LEU 69 HG -0.00 0.09 0.04 -0.04 1.64 1.73 1j1wB1 LEU 69 HD13 -0.01 -0.04 -0.13 -0.04 0.93 0.71 1j1wB1 LEU 69 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.76 1j1wB1 GLY 70 H -0.00 0.72 -0.23 -0.55 8.43 8.38 1j1wB1 GLY 70 HA2 -0.01 -0.02 0.19 -0.51 4.01 3.66 1j1wB1 GLY 70 HA3 -0.00 0.05 0.18 -0.51 4.01 3.72 1j1wB1 LYS 71 H 0.00 0.36 -0.48 -0.55 8.42 7.75 1j1wB1 LYS 71 HA 0.00 0.06 0.60 -0.75 4.32 4.22 1j1wB1 LYS 71 HB2 0.01 0.12 0.19 -0.04 1.87 2.14 1j1wB1 LYS 71 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.70 1j1wB1 LYS 71 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.38 1j1wB1 LYS 71 HG3 0.00 0.15 0.06 -0.04 1.46 1.63 1j1wB1 LYS 71 HD2 0.00 -0.01 0.01 -0.04 1.69 1.66 1j1wB1 LYS 71 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.61 1j1wB1 LYS 71 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.90 1j1wB1 LYS 71 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.92 1j1wB1 LEU 72 H 0.01 0.50 0.11 -0.55 8.37 8.44 1j1wB1 LEU 72 HA 0.02 -0.04 0.31 -0.75 4.35 3.88 1j1wB1 LEU 72 HB2 0.02 -0.03 0.06 -0.04 1.64 1.64 1j1wB1 LEU 72 HB3 0.01 0.05 0.12 -0.04 1.64 1.79 1j1wB1 LEU 72 HG 0.03 0.01 -0.23 -0.04 1.64 1.41 1j1wB1 LEU 72 HD13 0.04 0.01 -0.05 -0.04 0.93 0.88 1j1wB1 LEU 72 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.75 1j1wB1 ALA 73 H 0.00 0.50 -0.65 -0.55 8.40 7.70 1j1wB1 ALA 73 HA -0.00 -0.04 0.39 -0.75 4.34 3.94 1j1wB1 ALA 73 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.36 1j1wB1 THR 74 H 0.01 0.55 -0.09 -0.55 8.28 8.20 1j1wB1 THR 74 HA 0.00 0.08 0.59 -0.75 4.39 4.31 1j1wB1 THR 74 HB 0.01 -0.08 0.13 -0.04 4.32 4.33 1j1wB1 THR 74 HG23 0.00 0.02 0.08 -0.04 1.22 1.28 1j1wB1 THR 75 H 0.02 0.26 -0.32 -0.55 8.28 7.69 1j1wB1 THR 75 HA 0.02 0.11 0.72 -0.75 4.39 4.50 1j1wB1 THR 75 HB 0.04 -0.08 0.05 -0.04 4.32 4.29 1j1wB1 THR 75 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 1j1wB1 PRO 76 HA 0.06 0.51 0.36 -0.51 4.44 4.86 1j1wB1 PRO 76 HB2 0.04 -0.03 0.01 -0.04 2.28 2.26 1j1wB1 PRO 76 HB3 0.04 0.01 -0.01 -0.04 2.02 2.01 1j1wB1 PRO 76 HG2 0.02 -0.03 0.05 -0.04 2.03 2.04 1j1wB1 PRO 76 HG3 0.03 0.03 -0.02 -0.04 2.03 2.03 1j1wB1 PRO 76 HD2 0.03 0.02 0.19 -0.04 3.68 3.88 1j1wB1 PRO 76 HD3 0.03 0.15 0.27 -0.04 3.65 4.05 1j1wB1 ASP 77 H 0.08 0.01 -0.21 -0.55 8.40 7.74 1j1wB1 ASP 77 HA 0.20 0.28 0.61 -0.75 4.63 4.97 1j1wB1 ASP 77 HB2 0.11 -0.07 0.03 -0.04 2.71 2.74 1j1wB1 ASP 77 HB3 0.22 0.02 0.15 -0.04 2.70 3.05 1j1wB1 ALA 78 H 0.09 0.32 -0.67 -0.55 8.40 7.60 1j1wB1 ALA 78 HA 0.07 -0.05 0.37 -0.75 4.34 3.97 1j1wB1 ALA 78 HB3 0.03 0.05 0.10 -0.04 1.41 1.55 1j1wB1 ASN 79 H 0.08 0.08 -0.04 -0.55 8.53 8.10 1j1wB1 ASN 79 HA 0.17 0.12 0.67 -0.75 4.76 4.97 1j1wB1 ASN 79 HB2 0.20 0.19 -0.23 -0.04 2.88 2.99 1j1wB1 ASN 79 HB3 0.10 0.07 0.29 -0.04 2.79 3.20 1j1wB1 ASN 79 HD21 0.11 0.08 -0.01 -0.04 7.03 7.17 1j1wB1 ASN 79 HD22 0.22 0.08 -0.09 -0.04 7.74 7.91 1j1wB1 ILE 80 H 0.11 0.87 0.35 -0.55 8.25 9.03 1j1wB1 ILE 80 HA 0.08 0.14 1.23 -0.75 4.18 4.88 1j1wB1 ILE 80 HB 0.01 -0.05 0.08 -0.04 1.89 1.89 1j1wB1 ILE 80 HG12 0.03 0.03 -0.17 -0.04 1.49 1.34 1j1wB1 ILE 80 HG13 0.03 -0.06 -0.20 -0.04 1.21 0.94 1j1wB1 ILE 80 HG23 0.01 -0.02 -0.23 -0.04 0.93 0.65 1j1wB1 ILE 80 HD13 0.00 0.00 -0.13 -0.04 0.88 0.71 1j1wB1 ILE 81 H 0.07 0.82 0.30 -0.55 8.25 8.90 1j1wB1 ILE 81 HA 0.13 0.31 0.88 -0.75 4.18 4.75 1j1wB1 ILE 81 HB 0.07 -0.06 0.19 -0.04 1.89 2.05 1j1wB1 ILE 81 HG12 0.09 0.09 -0.14 -0.04 1.49 1.49 1j1wB1 ILE 81 HG13 0.12 0.01 -0.17 -0.04 1.21 1.12 1j1wB1 ILE 81 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.80 1j1wB1 ILE 81 HD13 0.19 -0.01 -0.14 -0.04 0.88 0.87 1j1wB1 LYS 82 H 0.01 0.57 -0.03 -0.55 8.42 8.42 1j1wB1 LYS 82 HA -0.09 0.05 0.86 -0.75 4.32 4.38 1j1wB1 LYS 82 HB2 -0.03 0.02 -0.19 -0.04 1.87 1.63 1j1wB1 LYS 82 HB3 -0.02 0.02 -0.11 -0.04 1.79 1.63 1j1wB1 LYS 82 HG2 -0.03 -0.04 -0.18 -0.04 1.46 1.18 1j1wB1 LYS 82 HG3 -0.03 -0.02 -0.41 -0.04 1.46 0.96 1j1wB1 LYS 82 HD2 -0.05 0.04 -0.08 -0.04 1.69 1.56 1j1wB1 LYS 82 HD3 -0.03 -0.00 -0.12 -0.04 1.68 1.48 1j1wB1 LYS 82 HE2 -0.03 -0.05 -0.12 -0.04 2.99 2.75 1j1wB1 LYS 82 HE3 -0.02 -0.06 -0.16 -0.04 2.99 2.71 1j1wB1 LEU 83 H -0.14 0.15 0.06 -0.55 8.37 7.90 1j1wB1 LEU 83 HA -0.01 0.09 0.72 -0.75 4.35 4.40 1j1wB1 LEU 83 HB2 -0.14 0.00 -0.03 -0.04 1.64 1.44 1j1wB1 LEU 83 HB3 -0.04 -0.05 0.04 -0.04 1.64 1.55 1j1wB1 LEU 83 HG -0.10 0.00 -0.11 -0.04 1.64 1.39 1j1wB1 LEU 83 HD13 -0.71 0.07 -0.11 -0.04 0.93 0.14 1j1wB1 LEU 83 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 1j1wB1 PRO 84 HA 0.03 0.12 0.41 -0.51 4.44 4.48 1j1wB1 PRO 84 HB2 0.11 -0.18 -0.28 -0.04 2.28 1.89 1j1wB1 PRO 84 HB3 0.11 0.02 0.09 -0.04 2.02 2.20 1j1wB1 PRO 84 HG2 0.42 0.07 -0.21 -0.04 2.03 2.27 1j1wB1 PRO 84 HG3 0.14 0.28 0.00 -0.04 2.03 2.41 1j1wB1 PRO 84 HD2 0.14 0.01 0.10 -0.04 3.68 3.89 1j1wB1 PRO 84 HD3 0.13 0.13 0.22 -0.04 3.65 4.09 1j1wB1 ASN 85 H 0.01 0.30 0.21 -0.55 8.53 8.50 1j1wB1 ASN 85 HA -0.03 -0.09 0.86 -0.75 4.76 4.74 1j1wB1 ASN 85 HB2 -0.03 0.00 0.03 -0.04 2.88 2.85 1j1wB1 ASN 85 HB3 -0.03 0.16 -0.22 -0.04 2.79 2.65 1j1wB1 ASN 85 HD21 -0.02 -0.18 -0.03 -0.04 7.03 6.76 1j1wB1 ASN 85 HD22 -0.02 0.15 -0.11 -0.04 7.74 7.71 1j1wB1 ILE 86 H -0.01 0.03 0.17 -0.55 8.25 7.88 1j1wB1 ILE 86 HA 0.01 -0.00 0.36 -0.75 4.18 3.79 1j1wB1 ILE 86 HB 0.01 -0.00 0.15 -0.04 1.89 2.01 1j1wB1 ILE 86 HG12 0.06 0.02 0.02 -0.04 1.49 1.55 1j1wB1 ILE 86 HG13 0.02 -0.17 0.14 -0.04 1.21 1.15 1j1wB1 ILE 86 HG23 0.03 0.01 -0.38 -0.04 0.93 0.55 1j1wB1 ILE 86 HD13 0.20 0.02 -0.01 -0.04 0.88 1.06 1j1wB1 SER 87 H -0.01 0.12 0.11 -0.55 8.46 8.13 1j1wB1 SER 87 HA -0.04 0.33 0.76 -0.75 4.49 4.78 1j1wB1 SER 87 HB2 -0.03 -0.11 0.11 -0.04 3.95 3.87 1j1wB1 SER 87 HB3 -0.07 0.02 -0.26 -0.04 3.93 3.59 1j1wB1 ALA 88 H -0.05 0.37 0.00 -0.55 8.40 8.17 1j1wB1 ALA 88 HA -0.05 -0.07 0.33 -0.75 4.34 3.81 1j1wB1 ALA 88 HB3 -0.10 0.03 -0.00 -0.04 1.41 1.30 1j1wB1 SER 89 H -0.06 0.09 0.24 -0.55 8.46 8.19 1j1wB1 SER 89 HA -0.08 0.24 0.89 -0.75 4.49 4.78 1j1wB1 SER 89 HB2 -0.08 0.08 0.05 -0.04 3.95 3.95 1j1wB1 SER 89 HB3 -0.06 -0.14 0.10 -0.04 3.93 3.78 1j1wB1 VAL 90 H -0.08 0.23 0.18 -0.55 8.24 8.02 1j1wB1 VAL 90 HA -0.09 0.02 0.36 -0.75 4.13 3.67 1j1wB1 VAL 90 HB -0.06 0.02 0.18 -0.04 2.12 2.22 1j1wB1 VAL 90 HG13 -0.05 -0.00 -0.16 -0.04 0.97 0.72 1j1wB1 VAL 90 HG23 -0.05 0.02 0.09 -0.04 0.95 0.96 1j1wB1 PRO 91 HA -0.02 0.14 0.35 -0.51 4.44 4.40 1j1wB1 PRO 91 HB2 -0.02 -0.12 0.05 -0.04 2.28 2.16 1j1wB1 PRO 91 HB3 0.00 0.08 0.22 -0.04 2.02 2.28 1j1wB1 PRO 91 HG2 -0.04 0.03 0.16 -0.04 2.03 2.14 1j1wB1 PRO 91 HG3 -0.02 0.14 0.20 -0.04 2.03 2.31 1j1wB1 PRO 91 HD2 -0.07 -0.06 -0.22 -0.04 3.68 3.29 1j1wB1 PRO 91 HD3 -0.06 0.15 0.13 -0.04 3.65 3.83 1j1wB1 GLN 92 H 0.01 0.20 0.13 -0.55 8.47 8.27 1j1wB1 GLN 92 HA 0.00 -0.01 0.37 -0.75 4.36 3.97 1j1wB1 GLN 92 HB2 0.07 0.02 -0.07 -0.04 2.15 2.14 1j1wB1 GLN 92 HB3 0.04 0.08 0.10 -0.04 2.02 2.21 1j1wB1 GLN 92 HG2 0.03 -0.11 0.06 -0.04 2.40 2.34 1j1wB1 GLN 92 HG3 0.03 0.06 -0.00 -0.04 2.39 2.44 1j1wB1 GLN 92 HE21 0.03 0.09 -0.01 -0.04 6.97 7.04 1j1wB1 GLN 92 HE22 0.03 0.02 0.02 -0.04 7.69 7.72 1j1wB1 LEU 93 H -0.01 -0.09 -0.79 -0.55 8.37 6.93 1j1wB1 LEU 93 HA -0.01 -0.02 0.32 -0.75 4.35 3.89 1j1wB1 LEU 93 HB2 -0.05 0.44 0.31 -0.04 1.64 2.29 1j1wB1 LEU 93 HB3 -0.06 -0.06 0.15 -0.04 1.64 1.62 1j1wB1 LEU 93 HG 0.03 -0.03 -0.02 -0.04 1.64 1.57 1j1wB1 LEU 93 HD13 -0.01 0.02 0.03 -0.04 0.93 0.93 1j1wB1 LEU 93 HD23 0.17 0.01 -0.07 -0.04 0.89 0.95 1j1wB1 LYS 94 H -0.12 0.49 -0.01 -0.55 8.42 8.23 1j1wB1 LYS 94 HA -0.23 -0.02 0.30 -0.75 4.32 3.61 1j1wB1 LYS 94 HB2 -0.14 -0.12 -0.14 -0.04 1.87 1.43 1j1wB1 LYS 94 HB3 -0.16 0.11 0.09 -0.04 1.79 1.78 1j1wB1 LYS 94 HG2 -0.37 0.02 -0.14 -0.04 1.46 0.93 1j1wB1 LYS 94 HG3 -0.19 0.02 -0.08 -0.04 1.46 1.17 1j1wB1 LYS 94 HD2 -0.16 0.03 -0.14 -0.04 1.69 1.38 1j1wB1 LYS 94 HD3 -0.12 -0.06 -0.09 -0.04 1.68 1.37 1j1wB1 LYS 94 HE2 -0.20 0.03 -0.05 -0.04 2.99 2.72 1j1wB1 LYS 94 HE3 -0.48 0.04 -0.12 -0.04 2.99 2.40 1j1wB1 ALA 95 H -0.14 0.78 -0.06 -0.55 8.40 8.44 1j1wB1 ALA 95 HA -0.21 0.02 0.37 -0.75 4.34 3.76 1j1wB1 ALA 95 HB3 -0.07 -0.05 -0.11 -0.04 1.41 1.15 1j1wB1 ALA 96 H -0.06 0.09 -0.03 -0.55 8.40 7.85 1j1wB1 ALA 96 HA -0.02 -0.01 0.35 -0.75 4.34 3.90 1j1wB1 ALA 96 HB3 0.10 0.06 0.16 -0.04 1.41 1.68 1j1wB1 ILE 97 H -0.34 0.60 -0.20 -0.55 8.25 7.77 1j1wB1 ILE 97 HA -0.02 -0.02 0.62 -0.75 4.18 4.00 1j1wB1 ILE 97 HB -0.47 -0.16 0.08 -0.04 1.89 1.30 1j1wB1 ILE 97 HG12 -0.23 -0.03 -0.48 -0.04 1.49 0.71 1j1wB1 ILE 97 HG13 -0.30 -0.14 -0.17 -0.04 1.21 0.56 1j1wB1 ILE 97 HG23 -1.48 0.14 0.10 -0.04 0.93 -0.35 1j1wB1 ILE 97 HD13 -0.30 -0.01 0.01 -0.04 0.88 0.53 1j1wB1 LYS 98 H -0.26 0.53 -0.17 -0.55 8.42 7.98 1j1wB1 LYS 98 HA -0.26 0.00 0.41 -0.75 4.32 3.72 1j1wB1 LYS 98 HB2 -0.41 0.19 0.22 -0.04 1.87 1.83 1j1wB1 LYS 98 HB3 -0.36 0.05 0.13 -0.04 1.79 1.56 1j1wB1 LYS 98 HG2 -0.56 -0.03 -0.11 -0.04 1.46 0.72 1j1wB1 LYS 98 HG3 -0.37 -0.10 0.11 -0.04 1.46 1.06 1j1wB1 LYS 98 HD2 -0.69 -0.09 0.03 -0.04 1.69 0.90 1j1wB1 LYS 98 HD3 -0.75 0.19 0.11 -0.04 1.68 1.19 1j1wB1 LYS 98 HE2 -0.74 -0.06 0.02 -0.04 2.99 2.17 1j1wB1 LYS 98 HE3 -0.58 0.22 0.01 -0.04 2.99 2.59 1j1wB1 GLU 99 H -0.14 0.31 -0.23 -0.55 8.60 7.99 1j1wB1 GLU 99 HA -0.10 0.10 0.69 -0.75 4.29 4.22 1j1wB1 GLU 99 HB2 0.02 -0.02 0.02 -0.04 2.09 2.07 1j1wB1 GLU 99 HB3 -0.04 0.02 -0.03 -0.04 1.99 1.91 1j1wB1 GLU 99 HG2 -0.02 0.03 0.02 -0.04 2.34 2.34 1j1wB1 GLU 99 HG3 0.01 0.03 -0.22 -0.04 2.34 2.12 1j1wB1 LEU 100 H -0.06 0.40 -0.15 -0.55 8.37 8.01 1j1wB1 LEU 100 HA -0.00 0.00 0.33 -0.75 4.35 3.92 1j1wB1 LEU 100 HB2 0.13 0.03 0.16 -0.04 1.64 1.92 1j1wB1 LEU 100 HB3 0.01 0.08 0.19 -0.04 1.64 1.87 1j1wB1 LEU 100 HG -0.09 0.11 -0.09 -0.04 1.64 1.53 1j1wB1 LEU 100 HD13 0.11 0.03 0.13 -0.04 0.93 1.16 1j1wB1 LEU 100 HD23 0.30 -0.08 0.12 -0.04 0.89 1.18 1j1wB1 GLN 101 H -0.19 0.13 -1.20 -0.55 8.47 6.68 1j1wB1 GLN 101 HA -0.74 0.04 0.50 -0.75 4.36 3.40 1j1wB1 GLN 101 HB2 -0.14 0.15 0.22 -0.04 2.15 2.34 1j1wB1 GLN 101 HB3 -0.09 -0.09 0.07 -0.04 2.02 1.86 1j1wB1 GLN 101 HG2 -0.19 0.09 -0.02 -0.04 2.40 2.24 1j1wB1 GLN 101 HG3 -0.15 -0.02 0.06 -0.04 2.39 2.24 1j1wB1 GLN 101 HE21 0.54 -0.00 -0.05 -0.04 6.97 7.42 1j1wB1 GLN 101 HE22 -0.24 -0.00 -0.17 -0.04 7.69 7.24 1j1wB1 GLN 102 H -0.09 0.28 0.06 -0.55 8.47 8.17 1j1wB1 GLN 102 HA 0.03 0.22 -0.09 -0.75 4.36 3.77 1j1wB1 GLN 102 HB2 0.00 -0.18 0.07 -0.04 2.15 2.01 1j1wB1 GLN 102 HB3 0.03 0.07 -0.07 -0.04 2.02 2.00 1j1wB1 GLN 102 HG2 -0.10 -0.05 -0.08 -0.04 2.40 2.14 1j1wB1 GLN 102 HG3 -0.14 0.35 0.15 -0.04 2.39 2.70 1j1wB1 GLN 102 HE21 -0.48 -0.09 -0.32 -0.04 6.97 6.04 1j1wB1 GLN 102 HE22 -0.20 0.01 -0.56 -0.04 7.69 6.90 1j1wB1 GLN 103 H 0.02 0.07 -0.17 -0.55 8.47 7.84 1j1wB1 GLN 103 HA 0.06 -0.10 0.28 -0.75 4.36 3.85 1j1wB1 GLN 103 HB2 0.04 -0.02 -0.06 -0.04 2.15 2.07 1j1wB1 GLN 103 HB3 0.10 -0.00 0.00 -0.04 2.02 2.08 1j1wB1 GLN 103 HG2 0.10 -0.02 -0.06 -0.04 2.40 2.38 1j1wB1 GLN 103 HG3 0.07 -0.01 -0.09 -0.04 2.39 2.31 1j1wB1 GLN 103 HE21 0.05 -0.07 -0.06 -0.04 6.97 6.84 1j1wB1 GLN 103 HE22 0.08 0.03 -0.04 -0.04 7.69 7.73 1j1wB1 GLY 104 H 0.30 0.15 0.04 -0.55 8.43 8.37 1j1wB1 GLY 104 HA2 0.08 0.16 1.00 -0.51 4.01 4.74 1j1wB1 GLY 104 HA3 0.11 -0.13 0.37 -0.51 4.01 3.85 1j1wB1 TYR 105 H 0.44 0.58 -0.08 -0.55 8.29 8.68 1j1wB1 TYR 105 HA 0.01 0.09 0.78 -0.75 4.56 4.69 1j1wB1 TYR 105 HB2 0.04 -0.13 0.04 -0.04 3.06 2.97 1j1wB1 TYR 105 HB3 0.03 -0.07 0.14 -0.04 2.98 3.04 1j1wB1 TYR 105 HD2 -0.04 -0.14 0.10 -0.04 7.15 7.02 1j1wB1 TYR 105 HE2 -0.28 0.01 0.11 -0.04 6.85 6.65 1j1wB1 LYS 106 H 0.23 -0.05 -0.09 -0.55 8.42 7.96 1j1wB1 LYS 106 HA 0.10 0.11 0.38 -0.75 4.32 4.16 1j1wB1 LYS 106 HB2 0.06 -0.07 0.13 -0.04 1.87 1.95 1j1wB1 LYS 106 HB3 0.10 0.02 0.12 -0.04 1.79 1.98 1j1wB1 LYS 106 HG2 0.24 -0.09 0.12 -0.04 1.46 1.69 1j1wB1 LYS 106 HG3 0.10 -0.05 0.03 -0.04 1.46 1.51 1j1wB1 LYS 106 HD2 0.13 0.04 0.05 -0.04 1.69 1.87 1j1wB1 LYS 106 HD3 0.14 -0.01 0.05 -0.04 1.68 1.82 1j1wB1 LYS 106 HE2 0.29 -0.02 0.03 -0.04 2.99 3.25 1j1wB1 LYS 106 HE3 0.42 -0.04 0.03 -0.04 2.99 3.35 1j1wB1 LEU 107 H 0.06 0.06 0.01 -0.55 8.37 7.95 1j1wB1 LEU 107 HA 0.03 0.11 0.59 -0.75 4.35 4.32 1j1wB1 LEU 107 HB2 0.12 0.06 0.26 -0.04 1.64 2.03 1j1wB1 LEU 107 HB3 0.08 -0.01 0.18 -0.04 1.64 1.84 1j1wB1 LEU 107 HG 0.07 0.19 -0.40 -0.04 1.64 1.46 1j1wB1 LEU 107 HD13 0.08 0.02 -0.01 -0.04 0.93 0.98 1j1wB1 LEU 107 HD23 0.07 -0.02 0.01 -0.04 0.89 0.91 1j1wB1 PRO 108 HA -0.36 0.09 0.45 -0.51 4.44 4.11 1j1wB1 PRO 108 HB2 -0.26 0.05 0.17 -0.04 2.28 2.20 1j1wB1 PRO 108 HB3 -0.37 0.03 0.17 -0.04 2.02 1.81 1j1wB1 PRO 108 HG2 -0.12 0.04 0.07 -0.04 2.03 1.98 1j1wB1 PRO 108 HG3 -0.09 0.07 0.01 -0.04 2.03 1.98 1j1wB1 PRO 108 HD2 -0.10 0.07 0.08 -0.04 3.68 3.70 1j1wB1 PRO 108 HD3 -0.02 -0.09 0.07 -0.04 3.65 3.57 1j1wB1 ASP 109 H -0.35 0.23 0.17 -0.55 8.40 7.90 1j1wB1 ASP 109 HA -0.11 0.13 0.58 -0.75 4.63 4.48 1j1wB1 ASP 109 HB2 -0.10 -0.01 0.04 -0.04 2.71 2.60 1j1wB1 ASP 109 HB3 -0.26 0.11 0.00 -0.04 2.70 2.51 1j1wB1 TYR 110 H 0.18 0.09 0.10 -0.55 8.29 8.11 1j1wB1 TYR 110 HA -0.09 0.21 0.76 -0.75 4.56 4.68 1j1wB1 TYR 110 HB2 -0.02 -0.03 0.07 -0.04 3.06 3.05 1j1wB1 TYR 110 HB3 -0.03 0.03 0.07 -0.04 2.98 3.01 1j1wB1 TYR 110 HD2 -0.05 -0.02 -0.04 -0.04 7.15 7.00 1j1wB1 TYR 110 HE2 -0.04 0.02 -0.10 -0.04 6.85 6.68 1j1wB1 PRO 111 HA 0.08 0.19 0.67 -0.51 4.44 4.87 1j1wB1 PRO 111 HB2 0.01 0.05 0.16 -0.04 2.28 2.46 1j1wB1 PRO 111 HB3 -0.04 0.00 0.17 -0.04 2.02 2.11 1j1wB1 PRO 111 HG2 -0.15 0.04 0.02 -0.04 2.03 1.89 1j1wB1 PRO 111 HG3 -0.27 0.11 -0.08 -0.04 2.03 1.75 1j1wB1 PRO 111 HD2 0.17 0.13 0.16 -0.04 3.68 4.09 1j1wB1 PRO 111 HD3 -0.23 0.22 0.20 -0.04 3.65 3.80 1j1wB1 GLU 112 H 0.01 0.06 0.09 -0.55 8.60 8.21 1j1wB1 GLU 112 HA 0.01 -0.00 0.39 -0.75 4.29 3.94 1j1wB1 GLU 112 HB2 0.00 0.05 0.02 -0.04 2.09 2.12 1j1wB1 GLU 112 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.99 1j1wB1 GLU 112 HG2 0.03 -0.06 -0.30 -0.04 2.34 1.96 1j1wB1 GLU 112 HG3 0.01 0.04 0.00 -0.04 2.34 2.35 1j1wB1 GLU 113 H 0.02 0.15 0.05 -0.55 8.60 8.26 1j1wB1 GLU 113 HA 0.02 0.18 0.84 -0.75 4.29 4.57 1j1wB1 GLU 113 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 1j1wB1 GLU 113 HB3 0.01 0.00 0.17 -0.04 1.99 2.13 1j1wB1 GLU 113 HG2 0.02 -0.02 -0.10 -0.04 2.34 2.20 1j1wB1 GLU 113 HG3 0.02 0.10 -0.08 -0.04 2.34 2.33 1j1wB1 PRO 114 HA 0.04 -0.03 0.47 -0.51 4.44 4.41 1j1wB1 PRO 114 HB2 0.03 0.01 -0.04 -0.04 2.28 2.24 1j1wB1 PRO 114 HB3 0.04 -0.16 -0.29 -0.04 2.02 1.58 1j1wB1 PRO 114 HG2 0.04 0.01 -0.01 -0.04 2.03 2.03 1j1wB1 PRO 114 HG3 0.05 0.14 -0.15 -0.04 2.03 2.03 1j1wB1 PRO 114 HD2 0.03 0.02 0.21 -0.04 3.68 3.90 1j1wB1 PRO 114 HD3 0.03 0.77 0.43 -0.04 3.65 4.83 1j1wB1 LYS 115 H 0.03 -0.02 0.27 -0.55 8.42 8.15 1j1wB1 LYS 115 HA 0.02 0.22 0.81 -0.75 4.32 4.62 1j1wB1 LYS 115 HB2 0.02 -0.00 0.07 -0.04 1.87 1.91 1j1wB1 LYS 115 HB3 0.02 -0.02 0.13 -0.04 1.79 1.88 1j1wB1 LYS 115 HG2 0.02 0.15 -0.37 -0.04 1.46 1.21 1j1wB1 LYS 115 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 1j1wB1 LYS 115 HD2 0.02 -0.07 0.06 -0.04 1.69 1.66 1j1wB1 LYS 115 HD3 0.02 0.18 0.19 -0.04 1.68 2.03 1j1wB1 LYS 115 HE2 0.02 0.03 -0.11 -0.04 2.99 2.88 1j1wB1 LYS 115 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1j1wB1 THR 116 H 0.03 -0.02 0.23 -0.55 8.28 7.98 1j1wB1 THR 116 HA 0.02 0.34 1.02 -0.75 4.39 5.01 1j1wB1 THR 116 HB 0.03 0.03 0.14 -0.04 4.32 4.48 1j1wB1 THR 116 HG23 0.02 0.05 -0.12 -0.04 1.22 1.14 1j1wB1 ASP 117 H 0.02 0.28 0.17 -0.55 8.40 8.32 1j1wB1 ASP 117 HA 0.03 0.09 0.35 -0.75 4.63 4.34 1j1wB1 ASP 117 HB2 0.02 0.01 0.09 -0.04 2.71 2.79 1j1wB1 ASP 117 HB3 0.02 0.06 0.09 -0.04 2.70 2.83 1j1wB1 THR 118 H 0.04 -0.01 -0.48 -0.55 8.28 7.28 1j1wB1 THR 118 HA 0.06 0.19 0.62 -0.75 4.39 4.50 1j1wB1 THR 118 HB 0.06 -0.04 0.03 -0.04 4.32 4.33 1j1wB1 THR 118 HG23 0.11 0.03 -0.08 -0.04 1.22 1.24 1j1wB1 GLU 119 H 0.05 0.03 -0.02 -0.55 8.60 8.12 1j1wB1 GLU 119 HA 0.08 0.17 0.47 -0.75 4.29 4.25 1j1wB1 GLU 119 HB2 0.04 -0.22 0.28 -0.04 2.09 2.15 1j1wB1 GLU 119 HB3 0.05 0.16 0.07 -0.04 1.99 2.24 1j1wB1 GLU 119 HG2 0.06 0.11 0.02 -0.04 2.34 2.50 1j1wB1 GLU 119 HG3 0.05 -0.09 0.10 -0.04 2.34 2.35 1j1wB1 LYS 120 H 0.04 0.47 -0.13 -0.55 8.42 8.25 1j1wB1 LYS 120 HA 0.04 0.09 0.41 -0.75 4.32 4.11 1j1wB1 LYS 120 HB2 0.03 0.01 0.04 -0.04 1.87 1.91 1j1wB1 LYS 120 HB3 0.03 0.04 -0.05 -0.04 1.79 1.77 1j1wB1 LYS 120 HG2 0.03 0.06 -0.06 -0.04 1.46 1.45 1j1wB1 LYS 120 HG3 0.03 -0.10 -0.15 -0.04 1.46 1.20 1j1wB1 LYS 120 HD2 0.03 -0.06 -0.20 -0.04 1.69 1.42 1j1wB1 LYS 120 HD3 0.02 0.03 -0.10 -0.04 1.68 1.60 1j1wB1 LYS 120 HE2 0.02 0.08 -0.16 -0.04 2.99 2.90 1j1wB1 LYS 120 HE3 0.03 -0.10 -0.46 -0.04 2.99 2.42 1j1wB1 ASP 121 H 0.04 0.35 -0.19 -0.55 8.40 8.05 1j1wB1 ASP 121 HA 0.02 0.02 0.36 -0.75 4.63 4.28 1j1wB1 ASP 121 HB2 0.05 0.12 0.23 -0.04 2.71 3.06 1j1wB1 ASP 121 HB3 0.04 0.01 -0.04 -0.04 2.70 2.67 1j1wB1 VAL 122 H 0.07 0.31 -0.51 -0.55 8.24 7.57 1j1wB1 VAL 122 HA 0.09 0.07 0.55 -0.75 4.13 4.08 1j1wB1 VAL 122 HB 0.10 0.07 0.18 -0.04 2.12 2.43 1j1wB1 VAL 122 HG13 0.07 -0.02 -0.17 -0.04 0.97 0.81 1j1wB1 VAL 122 HG23 0.14 0.05 0.01 -0.04 0.95 1.12 1j1wB1 LYS 123 H 0.09 0.80 0.13 -0.55 8.42 8.88 1j1wB1 LYS 123 HA 0.17 -0.03 0.43 -0.75 4.32 4.12 1j1wB1 LYS 123 HB2 0.08 0.13 0.08 -0.04 1.87 2.12 1j1wB1 LYS 123 HB3 0.06 0.03 0.13 -0.04 1.79 1.97 1j1wB1 LYS 123 HG2 0.06 -0.15 0.01 -0.04 1.46 1.35 1j1wB1 LYS 123 HG3 0.05 0.24 -0.00 -0.04 1.46 1.70 1j1wB1 LYS 123 HD2 0.04 0.02 -0.14 -0.04 1.69 1.58 1j1wB1 LYS 123 HD3 0.05 -0.09 -0.25 -0.04 1.68 1.35 1j1wB1 LYS 123 HE2 0.03 0.11 0.03 -0.04 2.99 3.12 1j1wB1 LYS 123 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 1j1wB1 ALA 124 H 0.05 0.56 -0.26 -0.55 8.40 8.20 1j1wB1 ALA 124 HA 0.04 -0.00 0.40 -0.75 4.34 4.02 1j1wB1 ALA 124 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 1j1wB1 ARG 125 H 0.02 0.29 -0.39 -0.55 8.46 7.82 1j1wB1 ARG 125 HA -0.05 0.09 0.62 -0.75 4.34 4.24 1j1wB1 ARG 125 HB2 -0.11 0.10 0.20 -0.04 1.90 2.05 1j1wB1 ARG 125 HB3 -0.33 -0.02 -0.02 -0.04 1.80 1.38 1j1wB1 ARG 125 HG2 -0.14 -0.05 0.03 -0.04 1.67 1.47 1j1wB1 ARG 125 HG3 -0.11 0.19 0.10 -0.04 1.67 1.81 1j1wB1 ARG 125 HD2 -0.68 0.03 0.02 -0.04 3.22 2.55 1j1wB1 ARG 125 HD3 -0.27 -0.03 0.04 -0.04 3.22 2.92 1j1wB1 TYR 126 H 0.14 0.55 0.01 -0.55 8.29 8.44 1j1wB1 TYR 126 HA 0.10 0.08 0.52 -0.75 4.56 4.51 1j1wB1 TYR 126 HB2 0.03 0.10 0.14 -0.04 3.06 3.29 1j1wB1 TYR 126 HB3 -0.02 -0.10 -0.07 -0.04 2.98 2.76 1j1wB1 TYR 126 HD2 0.00 -0.00 -0.08 -0.04 7.15 7.03 1j1wB1 TYR 126 HE2 -0.30 0.03 -0.13 -0.04 6.85 6.41 1j1wB1 ASP 127 H 0.12 0.60 -0.11 -0.55 8.40 8.47 1j1wB1 ASP 127 HA 0.03 -0.09 0.33 -0.75 4.63 4.15 1j1wB1 ASP 127 HB2 0.03 0.16 0.09 -0.04 2.71 2.95 1j1wB1 ASP 127 HB3 0.01 -0.05 -0.06 -0.04 2.70 2.56 1j1wB1 LYS 128 H 0.03 0.27 -0.52 -0.55 8.42 7.65 1j1wB1 LYS 128 HA -0.01 -0.02 0.34 -0.75 4.32 3.88 1j1wB1 LYS 128 HB2 -0.01 0.23 0.09 -0.04 1.87 2.14 1j1wB1 LYS 128 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 1j1wB1 LYS 128 HG2 -0.01 -0.07 0.05 -0.04 1.46 1.40 1j1wB1 LYS 128 HG3 -0.00 0.07 0.07 -0.04 1.46 1.56 1j1wB1 LYS 128 HD2 -0.03 0.04 0.06 -0.04 1.69 1.72 1j1wB1 LYS 128 HD3 -0.02 -0.04 0.04 -0.04 1.68 1.62 1j1wB1 LYS 128 HE2 -0.00 -0.05 0.02 -0.04 2.99 2.92 1j1wB1 LYS 128 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 1j1wB1 ILE 129 H 0.06 0.60 -0.51 -0.55 8.25 7.86 1j1wB1 ILE 129 HA 0.01 0.06 0.69 -0.75 4.18 4.19 1j1wB1 ILE 129 HB 0.12 -0.03 0.07 -0.04 1.89 2.01 1j1wB1 ILE 129 HG12 0.13 0.22 0.24 -0.04 1.49 2.03 1j1wB1 ILE 129 HG13 0.26 -0.11 0.05 -0.04 1.21 1.37 1j1wB1 ILE 129 HG23 0.05 -0.05 -0.05 -0.04 0.93 0.83 1j1wB1 ILE 129 HD13 0.03 0.00 -0.10 -0.04 0.88 0.76 1j1wB1 LYS 130 H -0.00 0.28 -0.00 -0.55 8.42 8.15 1j1wB1 LYS 130 HA -0.06 -0.08 0.51 -0.75 4.32 3.93 1j1wB1 LYS 130 HB2 -0.08 -0.10 0.01 -0.04 1.87 1.67 1j1wB1 LYS 130 HB3 -0.06 -0.07 -0.01 -0.04 1.79 1.61 1j1wB1 LYS 130 HG2 -0.03 0.17 0.14 -0.04 1.46 1.70 1j1wB1 LYS 130 HG3 -0.07 0.04 -0.31 -0.04 1.46 1.08 1j1wB1 LYS 130 HD2 -0.07 -0.12 0.04 -0.04 1.69 1.50 1j1wB1 LYS 130 HD3 -0.05 -0.07 0.00 -0.04 1.68 1.53 1j1wB1 LYS 130 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.95 1j1wB1 LYS 130 HE3 -0.06 0.02 -0.03 -0.04 2.99 2.87 1j1wB1 GLY 131 H -0.09 0.59 0.20 -0.55 8.43 8.59 1j1wB1 GLY 131 HA2 -0.13 0.19 0.36 -0.51 4.01 3.91 1j1wB1 GLY 131 HA3 -0.17 0.06 0.46 -0.51 4.01 3.85 1j1wB1 SER 132 H -0.21 0.18 0.21 -0.55 8.46 8.09 1j1wB1 SER 132 HA -0.07 0.01 0.72 -0.75 4.49 4.40 1j1wB1 SER 132 HB2 -0.15 -0.15 0.20 -0.04 3.95 3.82 1j1wB1 SER 132 HB3 -0.11 0.11 0.30 -0.04 3.93 4.19 1j1wB1 ALA 133 H -0.04 0.17 0.15 -0.55 8.40 8.12 1j1wB1 ALA 133 HA -0.03 0.24 0.92 -0.75 4.34 4.72 1j1wB1 ALA 133 HB3 -0.03 0.07 0.01 -0.04 1.41 1.42 1j1wB1 VAL 134 H -0.02 -0.00 0.09 -0.55 8.24 7.76 1j1wB1 VAL 134 HA -0.01 0.17 0.58 -0.75 4.13 4.11 1j1wB1 VAL 134 HB -0.01 -0.15 0.16 -0.04 2.12 2.07 1j1wB1 VAL 134 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.77 1j1wB1 VAL 134 HG23 -0.02 0.02 0.05 -0.04 0.95 0.96 1j1wB1 ASN 135 H 0.00 0.04 -0.01 -0.55 8.53 8.02 1j1wB1 ASN 135 HA 0.00 0.04 0.22 -0.75 4.76 4.26 1j1wB1 ASN 135 HB2 0.05 -0.02 0.04 -0.04 2.88 2.91 1j1wB1 ASN 135 HB3 0.05 0.05 -0.10 -0.04 2.79 2.74 1j1wB1 ASN 135 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 1j1wB1 ASN 135 HD22 0.03 -0.03 0.01 -0.04 7.74 7.70 1j1wB1 PRO 136 HA 0.06 -0.00 0.34 -0.51 4.44 4.32 1j1wB1 PRO 136 HB2 0.04 0.10 -0.04 -0.04 2.28 2.34 1j1wB1 PRO 136 HB3 0.08 0.04 0.08 -0.04 2.02 2.17 1j1wB1 PRO 136 HG2 0.05 0.27 0.10 -0.04 2.03 2.40 1j1wB1 PRO 136 HG3 0.17 -0.07 0.06 -0.04 2.03 2.15 1j1wB1 PRO 136 HD2 0.02 0.11 -0.62 -0.04 3.68 3.15 1j1wB1 PRO 136 HD3 0.05 -0.10 -0.09 -0.04 3.65 3.48 1j1wB1 VAL 137 H 0.01 0.28 -0.54 -0.55 8.24 7.44 1j1wB1 VAL 137 HA -0.00 0.04 0.42 -0.75 4.13 3.84 1j1wB1 VAL 137 HB -0.01 0.06 0.23 -0.04 2.12 2.36 1j1wB1 VAL 137 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 1j1wB1 VAL 137 HG23 -0.00 -0.00 0.05 -0.04 0.95 0.96 1j1wB1 LEU 138 H -0.01 0.27 -0.01 -0.55 8.37 8.07 1j1wB1 LEU 138 HA -0.02 0.04 0.20 -0.75 4.35 3.81 1j1wB1 LEU 138 HB2 -0.02 -0.04 -0.06 -0.04 1.64 1.48 1j1wB1 LEU 138 HB3 -0.03 -0.03 -0.14 -0.04 1.64 1.40 1j1wB1 LEU 138 HG -0.01 0.02 -0.05 -0.04 1.64 1.55 1j1wB1 LEU 138 HD13 -0.02 -0.03 -0.15 -0.04 0.93 0.68 1j1wB1 LEU 138 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.71 1j1wB1 ARG 139 H -0.02 0.59 -0.46 -0.55 8.46 8.01 1j1wB1 ARG 139 HA -0.06 0.01 0.31 -0.75 4.34 3.85 1j1wB1 ARG 139 HB2 -0.04 0.06 0.04 -0.04 1.90 1.92 1j1wB1 ARG 139 HB3 -0.08 -0.08 -0.01 -0.04 1.80 1.59 1j1wB1 ARG 139 HG2 -0.06 -0.01 -0.15 -0.04 1.67 1.41 1j1wB1 ARG 139 HG3 -0.03 0.08 -0.07 -0.04 1.67 1.60 1j1wB1 ARG 139 HD2 -0.01 -0.06 -0.27 -0.04 3.22 2.83 1j1wB1 ARG 139 HD3 -0.10 -0.04 -0.14 -0.04 3.22 2.90 1j1wB1 GLU 140 H -0.05 0.53 0.20 -0.55 8.60 8.74 1j1wB1 GLU 140 HA -0.04 -0.04 0.83 -0.75 4.29 4.29 1j1wB1 GLU 140 HB2 -0.03 0.13 0.12 -0.04 2.09 2.27 1j1wB1 GLU 140 HB3 -0.02 -0.06 0.17 -0.04 1.99 2.03 1j1wB1 GLU 140 HG2 -0.02 0.25 -0.15 -0.04 2.34 2.38 1j1wB1 GLU 140 HG3 -0.01 0.00 -0.07 -0.04 2.34 2.21 1j1wB1 GLY 141 H -0.06 0.42 -0.26 -0.55 8.43 7.98 1j1wB1 GLY 141 HA2 -0.04 0.02 0.36 -0.51 4.01 3.84 1j1wB1 GLY 141 HA3 -0.06 0.26 0.19 -0.51 4.01 3.89 1j1wB1 ASN 142 H -0.03 0.32 0.12 -0.55 8.53 8.40 1j1wB1 ASN 142 HA -0.08 -0.06 1.04 -0.75 4.76 4.91 1j1wB1 ASN 142 HB2 0.05 0.09 0.03 -0.04 2.88 3.01 1j1wB1 ASN 142 HB3 0.08 0.29 0.07 -0.04 2.79 3.19 1j1wB1 ASN 142 HD21 0.06 0.25 0.04 -0.04 7.03 7.34 1j1wB1 ASN 142 HD22 0.11 0.09 -0.41 -0.04 7.74 7.49 1j1wB1 SER 143 H -0.08 0.16 0.17 -0.55 8.46 8.16 1j1wB1 SER 143 HA -0.07 0.17 0.53 -0.75 4.49 4.36 1j1wB1 SER 143 HB2 -0.10 -0.02 -0.03 -0.04 3.95 3.75 1j1wB1 SER 143 HB3 -0.11 -0.05 0.07 -0.04 3.93 3.80 1j1wB1 ASP 144 H -0.06 0.27 0.09 -0.55 8.40 8.16 1j1wB1 ASP 144 HA -0.04 0.10 0.75 -0.75 4.63 4.69 1j1wB1 ASP 144 HB2 -0.04 0.04 -0.03 -0.04 2.71 2.64 1j1wB1 ASP 144 HB3 -0.04 0.20 0.19 -0.04 2.70 3.01 1j1wB1 ARG 145 H -0.05 0.40 0.19 -0.55 8.46 8.45 1j1wB1 ARG 145 HA -0.03 0.37 1.11 -0.75 4.34 5.04 1j1wB1 ARG 145 HB2 -0.05 -0.02 0.13 -0.04 1.90 1.92 1j1wB1 ARG 145 HB3 -0.03 0.03 0.02 -0.04 1.80 1.78 1j1wB1 ARG 145 HG2 -0.04 0.07 -0.01 -0.04 1.67 1.65 1j1wB1 ARG 145 HG3 -0.05 -0.15 -0.21 -0.04 1.67 1.22 1j1wB1 ARG 145 HD2 -0.06 0.01 -0.05 -0.04 3.22 3.08 1j1wB1 ARG 145 HD3 -0.04 0.02 -0.07 -0.04 3.22 3.09 1j1wB1 ARG 146 H -0.02 0.66 0.22 -0.55 8.46 8.77 1j1wB1 ARG 146 HA -0.02 -0.02 0.49 -0.75 4.34 4.04 1j1wB1 ARG 146 HB2 -0.02 0.06 -0.10 -0.04 1.90 1.80 1j1wB1 ARG 146 HB3 -0.03 0.09 -0.12 -0.04 1.80 1.70 1j1wB1 ARG 146 HG2 -0.01 -0.01 -0.23 -0.04 1.67 1.38 1j1wB1 ARG 146 HG3 -0.01 -0.00 -0.17 -0.04 1.67 1.45 1j1wB1 ARG 146 HD2 -0.02 0.02 -0.16 -0.04 3.22 3.02 1j1wB1 ARG 146 HD3 -0.02 -0.03 -0.31 -0.04 3.22 2.81 1j1wB1 ALA 147 H -0.01 0.14 0.05 -0.55 8.40 8.02 1j1wB1 ALA 147 HA -0.01 0.02 0.61 -0.75 4.34 4.21 1j1wB1 ALA 147 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 1j1wB1 PRO 148 HA 0.00 0.06 0.44 -0.51 4.44 4.43 1j1wB1 PRO 148 HB2 -0.00 -0.11 0.06 -0.04 2.28 2.19 1j1wB1 PRO 148 HB3 -0.00 0.06 0.07 -0.04 2.02 2.11 1j1wB1 PRO 148 HG2 -0.01 0.05 0.06 -0.04 2.03 2.10 1j1wB1 PRO 148 HG3 0.00 0.11 0.10 -0.04 2.03 2.20 1j1wB1 PRO 148 HD2 -0.01 0.14 0.28 -0.04 3.68 4.04 1j1wB1 PRO 148 HD3 -0.01 0.09 0.50 -0.04 3.65 4.19 1j1wB1 LEU 149 H 0.00 0.18 0.15 -0.55 8.37 8.15 1j1wB1 LEU 149 HA 0.01 0.13 0.30 -0.75 4.35 4.04 1j1wB1 LEU 149 HB2 0.00 0.05 0.16 -0.04 1.64 1.82 1j1wB1 LEU 149 HB3 0.01 -0.12 0.13 -0.04 1.64 1.62 1j1wB1 LEU 149 HG 0.02 -0.01 -0.15 -0.04 1.64 1.46 1j1wB1 LEU 149 HD13 0.00 0.02 0.01 -0.04 0.93 0.93 1j1wB1 LEU 149 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1j1wB1 SER 150 H 0.01 0.10 -0.11 -0.55 8.46 7.91 1j1wB1 SER 150 HA 0.04 0.06 0.33 -0.75 4.49 4.17 1j1wB1 SER 150 HB2 0.01 0.05 -0.04 -0.04 3.95 3.94 1j1wB1 SER 150 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 1j1wB1 VAL 151 H 0.02 0.22 -0.28 -0.55 8.24 7.66 1j1wB1 VAL 151 HA 0.07 -0.00 0.43 -0.75 4.13 3.87 1j1wB1 VAL 151 HB 0.02 0.06 0.07 -0.04 2.12 2.22 1j1wB1 VAL 151 HG13 0.02 0.08 0.03 -0.04 0.97 1.06 1j1wB1 VAL 151 HG23 -0.02 -0.04 0.04 -0.04 0.95 0.90 1j1wB1 LYS 152 H 0.04 0.42 -0.13 -0.55 8.42 8.20 1j1wB1 LYS 152 HA 0.06 0.05 0.36 -0.75 4.32 4.04 1j1wB1 LYS 152 HB2 0.02 -0.08 -0.06 -0.04 1.87 1.71 1j1wB1 LYS 152 HB3 0.03 0.03 0.06 -0.04 1.79 1.87 1j1wB1 LYS 152 HG2 0.01 -0.06 -0.12 -0.04 1.46 1.25 1j1wB1 LYS 152 HG3 0.02 0.05 -0.22 -0.04 1.46 1.28 1j1wB1 LYS 152 HD2 0.04 0.04 0.01 -0.04 1.69 1.74 1j1wB1 LYS 152 HD3 0.02 -0.15 -0.11 -0.04 1.68 1.40 1j1wB1 LYS 152 HE2 -0.00 -0.14 -0.27 -0.04 2.99 2.53 1j1wB1 LYS 152 HE3 0.02 0.12 -0.12 -0.04 2.99 2.97 1j1wB1 ASN 153 H 0.06 0.65 -0.18 -0.55 8.53 8.51 1j1wB1 ASN 153 HA 0.04 0.07 0.41 -0.75 4.76 4.54 1j1wB1 ASN 153 HB2 0.06 -0.01 0.01 -0.04 2.88 2.90 1j1wB1 ASN 153 HB3 0.06 -0.02 -0.06 -0.04 2.79 2.73 1j1wB1 ASN 153 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 1j1wB1 ASN 153 HD22 0.02 0.05 0.03 -0.04 7.74 7.80 1j1wB1 TYR 154 H 0.19 0.49 -0.11 -0.55 8.29 8.32 1j1wB1 TYR 154 HA 0.10 0.03 0.45 -0.75 4.56 4.39 1j1wB1 TYR 154 HB2 0.01 -0.07 0.10 -0.04 3.06 3.06 1j1wB1 TYR 154 HB3 0.02 0.11 0.26 -0.04 2.98 3.32 1j1wB1 TYR 154 HD2 -0.05 0.15 0.03 -0.04 7.15 7.25 1j1wB1 TYR 154 HE2 -0.25 -0.02 0.01 -0.04 6.85 6.55 1j1wB1 ALA 155 H 0.18 0.64 -0.06 -0.55 8.40 8.62 1j1wB1 ALA 155 HA 0.02 0.01 0.31 -0.75 4.34 3.92 1j1wB1 ALA 155 HB3 0.14 0.06 0.19 -0.04 1.41 1.76 1j1wB1 ARG 156 H 0.04 0.38 -0.31 -0.55 8.46 8.01 1j1wB1 ARG 156 HA -0.00 0.14 0.30 -0.75 4.34 4.02 1j1wB1 ARG 156 HB2 0.02 0.00 0.18 -0.04 1.90 2.07 1j1wB1 ARG 156 HB3 -0.00 -0.10 0.00 -0.04 1.80 1.66 1j1wB1 ARG 156 HG2 0.00 -0.07 0.19 -0.04 1.67 1.75 1j1wB1 ARG 156 HG3 0.02 0.08 0.03 -0.04 1.67 1.76 1j1wB1 ARG 156 HD2 0.00 -0.10 0.04 -0.04 3.22 3.12 1j1wB1 ARG 156 HD3 0.00 0.09 -0.06 -0.04 3.22 3.21 1j1wB1 LYS 157 H -0.04 0.37 -0.33 -0.55 8.42 7.86 1j1wB1 LYS 157 HA -0.12 0.11 0.88 -0.75 4.32 4.44 1j1wB1 LYS 157 HB2 -0.01 0.10 0.11 -0.04 1.87 2.04 1j1wB1 LYS 157 HB3 -0.19 -0.10 0.13 -0.04 1.79 1.59 1j1wB1 LYS 157 HG2 -0.01 0.09 -0.04 -0.04 1.46 1.45 1j1wB1 LYS 157 HG3 -0.01 -0.10 0.02 -0.04 1.46 1.33 1j1wB1 LYS 157 HD2 -0.07 -0.07 0.05 -0.04 1.69 1.56 1j1wB1 LYS 157 HD3 -0.05 0.16 -0.12 -0.04 1.68 1.62 1j1wB1 LYS 157 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1j1wB1 LYS 157 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 1j1wB1 HIS 158 H -0.13 0.37 -0.30 -0.55 8.41 7.80 1j1wB1 HIS 158 HA -0.14 0.08 0.76 -0.75 4.63 4.58 1j1wB1 HIS 158 HB2 -0.94 0.10 0.09 -0.04 3.26 2.48 1j1wB1 HIS 158 HB3 -0.28 -0.11 0.13 -0.04 3.20 2.90 1j1wB1 HIS 158 HD2 -0.04 -0.07 0.01 -0.04 6.97 6.82 1j1wB1 HIS 158 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 1j1wB1 PRO 159 HA -0.07 0.09 0.44 -0.51 4.44 4.38 1j1wB1 PRO 159 HB2 -0.08 -0.11 -0.01 -0.04 2.28 2.04 1j1wB1 PRO 159 HB3 -0.15 -0.01 0.03 -0.04 2.02 1.85 1j1wB1 PRO 159 HG2 -0.07 -0.07 -0.02 -0.04 2.03 1.83 1j1wB1 PRO 159 HG3 -0.07 0.21 -0.08 -0.04 2.03 2.06 1j1wB1 PRO 159 HD2 -0.10 0.01 -0.10 -0.04 3.68 3.45 1j1wB1 PRO 159 HD3 -0.12 0.05 -0.75 -0.04 3.65 2.79 1j1wB1 HIS 160 H -0.35 0.16 0.16 -0.55 8.41 7.84 1j1wB1 HIS 160 HA 0.04 0.01 0.58 -0.75 4.63 4.50 1j1wB1 HIS 160 HB2 0.05 -0.03 0.05 -0.04 3.26 3.29 1j1wB1 HIS 160 HB3 0.05 0.01 0.08 -0.04 3.20 3.29 1j1wB1 HIS 160 HD2 0.06 0.02 -0.03 -0.04 6.97 6.97 1j1wB1 HIS 160 HE1 0.03 0.48 -0.21 -0.04 7.75 8.01 1j1wB1 LYS 161 H 0.09 0.01 0.14 -0.55 8.42 8.10 1j1wB1 LYS 161 HA 0.00 0.07 0.30 -0.75 4.32 3.94 1j1wB1 LYS 161 HB2 0.03 -0.02 0.04 -0.04 1.87 1.88 1j1wB1 LYS 161 HB3 0.04 0.01 0.11 -0.04 1.79 1.91 1j1wB1 LYS 161 HG2 0.08 -0.02 0.05 -0.04 1.46 1.53 1j1wB1 LYS 161 HG3 0.08 0.01 -0.21 -0.04 1.46 1.29 1j1wB1 LYS 161 HD2 0.04 -0.00 -0.07 -0.04 1.69 1.62 1j1wB1 LYS 161 HD3 0.05 0.00 -0.00 -0.04 1.68 1.69 1j1wB1 LYS 161 HE2 0.08 -0.01 -0.06 -0.04 2.99 2.96 1j1wB1 LYS 161 HE3 0.08 -0.03 -0.03 -0.04 2.99 2.96 1j1wB1 MET 162 H 0.02 0.17 0.15 -0.55 8.47 8.27 1j1wB1 MET 162 HA 0.11 0.10 0.82 -0.75 4.52 4.80 1j1wB1 MET 162 HB2 0.05 -0.07 0.12 -0.04 2.15 2.21 1j1wB1 MET 162 HB3 0.15 0.01 0.06 -0.04 2.03 2.22 1j1wB1 MET 162 HG2 -0.10 0.21 -0.30 -0.04 2.63 2.41 1j1wB1 MET 162 HG3 0.02 0.08 0.06 -0.04 2.56 2.67 1j1wB1 MET 162 HE3 0.30 0.00 0.09 -0.04 2.10 2.46 1j1wB1 GLY 163 H 0.07 0.26 0.16 -0.55 8.43 8.38 1j1wB1 GLY 163 HA2 -0.05 -0.08 0.46 -0.51 4.01 3.83 1j1wB1 GLY 163 HA3 -0.10 0.01 0.49 -0.51 4.01 3.90 1j1wB1 ALA 164 H -0.06 0.02 0.23 -0.55 8.40 8.04 1j1wB1 ALA 164 HA 0.06 0.08 0.51 -0.75 4.34 4.24 1j1wB1 ALA 164 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.46 1j1wB1 TRP 165 H 0.22 0.11 0.24 -0.55 7.97 7.98 1j1wB1 TRP 165 HA -0.03 0.21 1.01 -0.75 4.62 5.06 1j1wB1 TRP 165 HB2 -0.05 -0.17 0.15 -0.04 3.23 3.12 1j1wB1 TRP 165 HB3 -0.04 0.06 -0.26 -0.04 3.23 2.95 1j1wB1 TRP 165 HD1 -0.02 0.10 0.01 -0.04 7.22 7.27 1j1wB1 TRP 165 HE1 0.04 0.10 -0.05 -0.04 10.20 10.26 1j1wB1 TRP 165 HE3 -0.02 0.05 -0.16 -0.04 7.59 7.42 1j1wB1 TRP 165 HZ2 0.02 -0.01 0.08 -0.04 7.44 7.49 1j1wB1 TRP 165 HZ3 0.01 0.02 -0.03 -0.04 7.13 7.09 1j1wB1 TRP 165 HH2 0.01 -0.07 -0.02 -0.04 7.19 7.07 1j1wB1 SER 166 H 0.04 0.23 0.13 -0.55 8.46 8.31 1j1wB1 SER 166 HA 0.07 0.16 0.87 -0.75 4.49 4.84 1j1wB1 SER 166 HB2 -0.02 0.05 -0.02 -0.04 3.95 3.92 1j1wB1 SER 166 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 1j1wB1 ALA 167 H 0.05 0.16 0.17 -0.55 8.40 8.24 1j1wB1 ALA 167 HA 0.08 0.28 0.63 -0.75 4.34 4.58 1j1wB1 ALA 167 HB3 0.01 -0.02 0.15 -0.04 1.41 1.51 1j1wB1 ASP 168 H 0.04 -0.02 -0.38 -0.55 8.40 7.48 1j1wB1 ASP 168 HA 0.03 0.28 0.91 -0.75 4.63 5.09 1j1wB1 ASP 168 HB2 0.01 0.02 0.15 -0.04 2.71 2.85 1j1wB1 ASP 168 HB3 0.01 -0.02 0.01 -0.04 2.70 2.66 1j1wB1 SER 169 H 0.09 0.29 -0.41 -0.55 8.46 7.87 1j1wB1 SER 169 HA 0.02 0.01 0.56 -0.75 4.49 4.32 1j1wB1 SER 169 HB2 0.09 0.08 0.17 -0.04 3.95 4.25 1j1wB1 SER 169 HB3 0.20 0.06 0.07 -0.04 3.93 4.22 1j1wB1 LYS 170 H 0.03 0.04 0.24 -0.55 8.42 8.17 1j1wB1 LYS 170 HA 0.03 0.17 0.60 -0.75 4.32 4.36 1j1wB1 LYS 170 HB2 0.05 -0.10 0.06 -0.04 1.87 1.83 1j1wB1 LYS 170 HB3 0.04 0.04 0.01 -0.04 1.79 1.83 1j1wB1 LYS 170 HG2 0.01 -0.05 0.10 -0.04 1.46 1.48 1j1wB1 LYS 170 HG3 0.02 0.04 0.05 -0.04 1.46 1.53 1j1wB1 LYS 170 HD2 0.00 0.03 -0.09 -0.04 1.69 1.59 1j1wB1 LYS 170 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1j1wB1 LYS 170 HE2 0.01 0.16 0.06 -0.04 2.99 3.17 1j1wB1 LYS 170 HE3 0.00 -0.06 0.02 -0.04 2.99 2.92 1j1wB1 SER 171 H 0.08 -0.05 0.09 -0.55 8.46 8.03 1j1wB1 SER 171 HA 0.19 0.30 0.50 -0.75 4.49 4.72 1j1wB1 SER 171 HB2 0.18 -0.02 0.09 -0.04 3.95 4.17 1j1wB1 SER 171 HB3 0.13 -0.05 0.17 -0.04 3.93 4.14 1j1wB1 HIS 172 H 0.06 0.44 0.42 -0.55 8.41 8.79 1j1wB1 HIS 172 HA 0.09 0.03 0.38 -0.75 4.63 4.38 1j1wB1 HIS 172 HB2 0.08 -0.11 0.12 -0.04 3.26 3.31 1j1wB1 HIS 172 HB3 0.07 0.32 0.01 -0.04 3.20 3.56 1j1wB1 HIS 172 HD2 0.08 -0.00 -0.22 -0.04 6.97 6.78 1j1wB1 HIS 172 HE1 0.03 -0.01 -0.16 -0.04 7.75 7.56 1j1wB1 VAL 173 H 0.14 0.18 0.15 -0.55 8.24 8.16 1j1wB1 VAL 173 HA -0.02 0.29 1.03 -0.75 4.13 4.67 1j1wB1 VAL 173 HB 0.04 -0.05 0.04 -0.04 2.12 2.11 1j1wB1 VAL 173 HG13 0.06 -0.00 -0.12 -0.04 0.97 0.86 1j1wB1 VAL 173 HG23 0.05 -0.01 -0.20 -0.04 0.95 0.75 1j1wB1 ALA 174 H 0.09 0.76 0.25 -0.55 8.40 8.95 1j1wB1 ALA 174 HA 0.32 0.19 0.94 -0.75 4.34 5.03 1j1wB1 ALA 174 HB3 0.11 0.00 -0.10 -0.04 1.41 1.38 1j1wB1 HIS 175 H 0.58 0.28 0.12 -0.55 8.41 8.85 1j1wB1 HIS 175 HA 0.07 0.08 0.71 -0.75 4.63 4.74 1j1wB1 HIS 175 HB2 -0.03 0.15 0.07 -0.04 3.26 3.42 1j1wB1 HIS 175 HB3 0.07 0.02 -0.08 -0.04 3.20 3.16 1j1wB1 HIS 175 HD2 0.14 -0.07 0.04 -0.04 6.97 7.04 1j1wB1 HIS 175 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.63 1j1wB1 MET 176 H -0.48 0.48 0.25 -0.55 8.47 8.17 1j1wB1 MET 176 HA -0.10 0.05 0.47 -0.75 4.52 4.18 1j1wB1 MET 176 HB2 -0.24 -0.09 0.04 -0.04 2.15 1.82 1j1wB1 MET 176 HB3 -0.18 0.03 0.07 -0.04 2.03 1.91 1j1wB1 MET 176 HG2 -0.96 0.01 0.07 -0.04 2.63 1.71 1j1wB1 MET 176 HG3 -1.24 0.04 0.21 -0.04 2.56 1.53 1j1wB1 MET 176 HE3 -0.08 0.10 -0.11 -0.04 2.10 1.96 1j1wB1 ASP 177 H -0.00 0.07 0.21 -0.55 8.40 8.13 1j1wB1 ASP 177 HA -0.11 0.20 0.86 -0.75 4.63 4.83 1j1wB1 ASP 177 HB2 0.00 -0.02 0.12 -0.04 2.71 2.78 1j1wB1 ASP 177 HB3 -0.01 0.00 0.02 -0.04 2.70 2.66 1j1wB1 ASN 178 H -0.01 0.08 0.13 -0.55 8.53 8.19 1j1wB1 ASN 178 HA 0.02 0.20 0.84 -0.75 4.76 5.06 1j1wB1 ASN 178 HB2 0.02 -0.01 0.10 -0.04 2.88 2.94 1j1wB1 ASN 178 HB3 0.02 0.09 -0.11 -0.04 2.79 2.74 1j1wB1 ASN 178 HD21 0.02 0.01 -0.08 -0.04 7.03 6.94 1j1wB1 ASN 178 HD22 0.01 -0.01 -0.17 -0.04 7.74 7.53 1j1wB1 GLY 179 H 0.01 0.21 0.10 -0.55 8.43 8.21 1j1wB1 GLY 179 HA2 -0.01 0.12 0.36 -0.51 4.01 3.96 1j1wB1 GLY 179 HA3 -0.02 0.02 0.38 -0.51 4.01 3.88 1j1wB1 ASP 180 H -0.01 0.13 -0.03 -0.55 8.40 7.94 1j1wB1 ASP 180 HA -0.19 0.12 0.76 -0.75 4.63 4.57 1j1wB1 ASP 180 HB2 -0.02 -0.21 0.12 -0.04 2.71 2.56 1j1wB1 ASP 180 HB3 -0.08 0.28 -0.20 -0.04 2.70 2.66 1j1wB1 PHE 181 H -0.07 0.12 0.06 -0.55 8.34 7.90 1j1wB1 PHE 181 HA -0.03 0.11 0.30 -0.75 4.62 4.24 1j1wB1 PHE 181 HB2 -0.00 -0.18 0.16 -0.04 3.15 3.09 1j1wB1 PHE 181 HB3 -0.05 0.07 -0.04 -0.04 3.06 3.00 1j1wB1 PHE 181 HD2 -0.05 -0.03 -0.09 -0.04 7.28 7.06 1j1wB1 PHE 181 HE2 -0.03 0.10 -0.10 -0.04 7.38 7.31 1j1wB1 PHE 181 HZ 0.01 0.06 -0.05 -0.04 7.32 7.29 1j1wB1 TYR 182 H 0.27 -0.05 0.01 -0.55 8.29 7.96 1j1wB1 TYR 182 HA 0.01 0.06 0.36 -0.75 4.56 4.23 1j1wB1 TYR 182 HB2 -0.02 -0.27 0.15 -0.04 3.06 2.87 1j1wB1 TYR 182 HB3 0.01 -0.02 0.09 -0.04 2.98 3.03 1j1wB1 TYR 182 HD2 -0.03 -0.06 -0.15 -0.04 7.15 6.87 1j1wB1 TYR 182 HE2 0.01 0.05 -0.07 -0.04 6.85 6.80 1j1wB1 GLY 183 H 0.27 -0.02 -0.26 -0.55 8.43 7.87 1j1wB1 GLY 183 HA2 0.06 0.12 0.30 -0.51 4.01 3.98 1j1wB1 GLY 183 HA3 0.12 -0.04 0.26 -0.51 4.01 3.85 1j1wB1 SER 184 H 0.01 0.27 -0.58 -0.55 8.46 7.62 1j1wB1 SER 184 HA -0.00 0.19 0.91 -0.75 4.49 4.83 1j1wB1 SER 184 HB2 -0.03 -0.03 0.13 -0.04 3.95 3.99 1j1wB1 SER 184 HB3 -0.04 -0.04 0.28 -0.04 3.93 4.09 1j1wB1 GLU 185 H -0.06 0.32 0.09 -0.55 8.60 8.41 1j1wB1 GLU 185 HA -0.03 0.08 0.38 -0.75 4.29 3.96 1j1wB1 GLU 185 HB2 -0.11 0.13 0.23 -0.04 2.09 2.30 1j1wB1 GLU 185 HB3 -0.09 -0.07 0.07 -0.04 1.99 1.87 1j1wB1 GLU 185 HG2 -0.01 -0.09 -0.07 -0.04 2.34 2.13 1j1wB1 GLU 185 HG3 -0.04 0.05 -0.01 -0.04 2.34 2.30 1j1wB1 LYS 186 H -0.01 0.03 0.16 -0.55 8.42 8.05 1j1wB1 LYS 186 HA 0.01 0.07 0.70 -0.75 4.32 4.34 1j1wB1 LYS 186 HB2 0.04 0.03 0.19 -0.04 1.87 2.08 1j1wB1 LYS 186 HB3 0.04 0.02 0.13 -0.04 1.79 1.94 1j1wB1 LYS 186 HG2 0.02 -0.04 0.23 -0.04 1.46 1.64 1j1wB1 LYS 186 HG3 0.02 0.44 -0.03 -0.04 1.46 1.85 1j1wB1 LYS 186 HD2 0.07 -0.06 0.03 -0.04 1.69 1.69 1j1wB1 LYS 186 HD3 0.06 -0.05 0.09 -0.04 1.68 1.74 1j1wB1 LYS 186 HE2 0.05 -0.05 0.20 -0.04 2.99 3.15 1j1wB1 LYS 186 HE3 0.03 -0.03 0.14 -0.04 2.99 3.09 1j1wB1 ALA 187 H 0.02 0.16 0.19 -0.55 8.40 8.22 1j1wB1 ALA 187 HA 0.04 0.26 1.25 -0.75 4.34 5.14 1j1wB1 ALA 187 HB3 0.04 -0.03 -0.13 -0.04 1.41 1.25 1j1wB1 ALA 188 H 0.04 0.59 0.40 -0.55 8.40 8.88 1j1wB1 ALA 188 HA 0.02 0.10 0.75 -0.75 4.34 4.46 1j1wB1 ALA 188 HB3 0.04 0.04 -0.06 -0.04 1.41 1.39 1j1wB1 LEU 189 H 0.02 0.20 0.13 -0.55 8.37 8.18 1j1wB1 LEU 189 HA 0.02 0.19 0.90 -0.75 4.35 4.71 1j1wB1 LEU 189 HB2 0.01 -0.03 0.05 -0.04 1.64 1.62 1j1wB1 LEU 189 HB3 0.01 -0.03 0.18 -0.04 1.64 1.77 1j1wB1 LEU 189 HG 0.01 0.05 -0.26 -0.04 1.64 1.39 1j1wB1 LEU 189 HD13 0.02 0.04 -0.11 -0.04 0.93 0.83 1j1wB1 LEU 189 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 1j1wB1 ILE 190 H 0.02 0.58 0.21 -0.55 8.25 8.51 1j1wB1 ILE 190 HA 0.02 -0.05 0.35 -0.75 4.18 3.74 1j1wB1 ILE 190 HB 0.02 0.00 0.09 -0.04 1.89 1.96 1j1wB1 ILE 190 HG12 0.03 0.06 -0.08 -0.04 1.49 1.46 1j1wB1 ILE 190 HG13 0.03 -0.04 -0.12 -0.04 1.21 1.04 1j1wB1 ILE 190 HG23 0.02 -0.05 -0.35 -0.04 0.93 0.51 1j1wB1 ILE 190 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.71 1j1wB1 GLY 191 H 0.02 0.03 0.20 -0.55 8.43 8.13 1j1wB1 GLY 191 HA2 0.01 0.15 0.76 -0.51 4.01 4.42 1j1wB1 GLY 191 HA3 0.01 0.02 0.37 -0.51 4.01 3.90 1j1wB1 ALA 192 H 0.02 0.04 0.12 -0.55 8.40 8.03 1j1wB1 ALA 192 HA 0.01 0.28 1.01 -0.75 4.34 4.90 1j1wB1 ALA 192 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 1j1wB1 PRO 193 HA 0.02 0.18 0.49 -0.51 4.44 4.61 1j1wB1 PRO 193 HB2 0.01 0.03 0.19 -0.04 2.28 2.47 1j1wB1 PRO 193 HB3 0.01 0.03 0.13 -0.04 2.02 2.15 1j1wB1 PRO 193 HG2 0.01 0.07 0.13 -0.04 2.03 2.20 1j1wB1 PRO 193 HG3 0.02 -0.10 0.13 -0.04 2.03 2.03 1j1wB1 PRO 193 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 1j1wB1 PRO 193 HD3 0.01 0.20 0.28 -0.04 3.65 4.10 1j1wB1 GLY 194 H 0.02 0.49 0.30 -0.55 8.43 8.69 1j1wB1 GLY 194 HA2 0.01 0.13 0.60 -0.51 4.01 4.25 1j1wB1 GLY 194 HA3 0.01 -0.08 0.42 -0.51 4.01 3.85 1j1wB1 SER 195 H 0.02 0.25 0.28 -0.55 8.46 8.46 1j1wB1 SER 195 HA 0.03 0.14 0.56 -0.75 4.49 4.46 1j1wB1 SER 195 HB2 0.02 -0.12 -0.14 -0.04 3.95 3.68 1j1wB1 SER 195 HB3 0.02 0.07 -0.27 -0.04 3.93 3.71 1j1wB1 VAL 196 H 0.04 0.50 0.22 -0.55 8.24 8.46 1j1wB1 VAL 196 HA 0.03 0.24 1.19 -0.75 4.13 4.82 1j1wB1 VAL 196 HB 0.05 0.06 -0.05 -0.04 2.12 2.14 1j1wB1 VAL 196 HG13 0.04 -0.06 -0.27 -0.04 0.97 0.64 1j1wB1 VAL 196 HG23 0.07 0.06 -0.10 -0.04 0.95 0.94 1j1wB1 LYS 197 H 0.01 0.61 0.34 -0.55 8.42 8.83 1j1wB1 LYS 197 HA 0.00 0.27 0.87 -0.75 4.32 4.71 1j1wB1 LYS 197 HB2 -0.01 0.10 0.06 -0.04 1.87 1.98 1j1wB1 LYS 197 HB3 -0.02 -0.10 0.14 -0.04 1.79 1.77 1j1wB1 LYS 197 HG2 -0.06 0.01 -0.22 -0.04 1.46 1.16 1j1wB1 LYS 197 HG3 -0.03 -0.07 0.09 -0.04 1.46 1.41 1j1wB1 LYS 197 HD2 -0.04 -0.03 -0.11 -0.04 1.69 1.47 1j1wB1 LYS 197 HD3 -0.05 -0.06 -0.13 -0.04 1.68 1.40 1j1wB1 LYS 197 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1j1wB1 LYS 197 HE3 -0.02 0.04 -0.05 -0.04 2.99 2.92 1j1wB1 ILE 198 H -0.04 0.98 0.32 -0.55 8.25 8.96 1j1wB1 ILE 198 HA -0.11 0.15 0.86 -0.75 4.18 4.34 1j1wB1 ILE 198 HB -0.13 -0.01 0.17 -0.04 1.89 1.88 1j1wB1 ILE 198 HG12 0.22 -0.03 -0.16 -0.04 1.49 1.48 1j1wB1 ILE 198 HG13 0.11 0.01 -0.26 -0.04 1.21 1.04 1j1wB1 ILE 198 HG23 -0.56 -0.02 -0.23 -0.04 0.93 0.07 1j1wB1 ILE 198 HD13 0.46 0.01 -0.10 -0.04 0.88 1.21 1j1wB1 GLU 199 H -0.18 0.69 0.28 -0.55 8.60 8.84 1j1wB1 GLU 199 HA -0.23 0.08 1.18 -0.75 4.29 4.56 1j1wB1 GLU 199 HB2 -0.11 -0.05 -0.21 -0.04 2.09 1.69 1j1wB1 GLU 199 HB3 -0.11 0.04 0.00 -0.04 1.99 1.89 1j1wB1 GLU 199 HG2 -0.11 0.14 -0.30 -0.04 2.34 2.03 1j1wB1 GLU 199 HG3 -0.11 -0.04 -0.34 -0.04 2.34 1.81 1j1wB1 LEU 200 H -0.20 0.86 0.36 -0.55 8.37 8.85 1j1wB1 LEU 200 HA -0.21 0.16 0.86 -0.75 4.35 4.40 1j1wB1 LEU 200 HB2 -0.24 -0.03 -0.05 -0.04 1.64 1.28 1j1wB1 LEU 200 HB3 -0.15 0.05 0.15 -0.04 1.64 1.64 1j1wB1 LEU 200 HG -0.09 -0.05 -0.42 -0.04 1.64 1.04 1j1wB1 LEU 200 HD13 -0.12 0.03 -0.26 -0.04 0.93 0.54 1j1wB1 LEU 200 HD23 -0.08 0.01 -0.13 -0.04 0.89 0.65 1j1wB1 ILE 201 H -0.10 0.75 0.30 -0.55 8.25 8.65 1j1wB1 ILE 201 HA -0.06 0.24 1.03 -0.75 4.18 4.63 1j1wB1 ILE 201 HB -0.05 -0.07 0.19 -0.04 1.89 1.93 1j1wB1 ILE 201 HG12 -0.07 0.02 -0.19 -0.04 1.49 1.20 1j1wB1 ILE 201 HG13 -0.04 -0.02 -0.09 -0.04 1.21 1.02 1j1wB1 ILE 201 HG23 -0.03 0.03 -0.13 -0.04 0.93 0.76 1j1wB1 ILE 201 HD13 -0.06 0.07 -0.24 -0.04 0.88 0.61 1j1wB1 ALA 202 H -0.04 0.41 0.04 -0.55 8.40 8.25 1j1wB1 ALA 202 HA -0.03 0.12 0.56 -0.75 4.34 4.24 1j1wB1 ALA 202 HB3 -0.03 -0.02 -0.04 -0.04 1.41 1.28 1j1wB1 LYS 203 H -0.02 0.34 0.13 -0.55 8.42 8.32 1j1wB1 LYS 203 HA -0.01 0.11 0.38 -0.75 4.32 4.04 1j1wB1 LYS 203 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.87 1j1wB1 LYS 203 HB3 -0.01 0.04 0.02 -0.04 1.79 1.80 1j1wB1 LYS 203 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.28 1j1wB1 LYS 203 HG3 -0.00 -0.03 0.00 -0.04 1.46 1.39 1j1wB1 LYS 203 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1j1wB1 LYS 203 HD3 -0.01 0.04 0.02 -0.04 1.68 1.70 1j1wB1 LYS 203 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1j1wB1 LYS 203 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 1j1wB1 ASP 204 H -0.01 0.02 -0.36 -0.55 8.40 7.50 1j1wB1 ASP 204 HA -0.01 0.15 0.43 -0.75 4.63 4.45 1j1wB1 ASP 204 HB2 -0.01 0.05 0.17 -0.04 2.71 2.88 1j1wB1 ASP 204 HB3 -0.01 0.00 0.06 -0.04 2.70 2.72 1j1wB1 GLY 205 H -0.01 0.40 -0.94 -0.55 8.43 7.32 1j1wB1 GLY 205 HA2 -0.02 0.03 0.30 -0.51 4.01 3.81 1j1wB1 GLY 205 HA3 -0.01 0.02 0.35 -0.51 4.01 3.86 1j1wB1 SER 206 H -0.02 0.05 -0.78 -0.55 8.46 7.17 1j1wB1 SER 206 HA -0.02 0.13 0.48 -0.75 4.49 4.32 1j1wB1 SER 206 HB2 -0.02 -0.00 0.09 -0.04 3.95 3.97 1j1wB1 SER 206 HB3 -0.02 0.07 0.04 -0.04 3.93 3.98 1j1wB1 SER 207 H -0.03 0.21 0.16 -0.55 8.46 8.25 1j1wB1 SER 207 HA -0.05 0.14 0.99 -0.75 4.49 4.81 1j1wB1 SER 207 HB2 -0.06 0.14 0.04 -0.04 3.95 4.03 1j1wB1 SER 207 HB3 -0.04 0.02 -0.15 -0.04 3.93 3.71 1j1wB1 THR 208 H -0.08 0.41 0.22 -0.55 8.28 8.28 1j1wB1 THR 208 HA -0.06 0.17 0.95 -0.75 4.39 4.70 1j1wB1 THR 208 HB -0.08 -0.08 0.05 -0.04 4.32 4.17 1j1wB1 THR 208 HG23 -0.07 0.01 -0.19 -0.04 1.22 0.93 1j1wB1 VAL 209 H -0.07 0.18 0.15 -0.55 8.24 7.95 1j1wB1 VAL 209 HA -0.14 0.08 0.69 -0.75 4.13 4.01 1j1wB1 VAL 209 HB -0.06 0.01 0.09 -0.04 2.12 2.12 1j1wB1 VAL 209 HG13 -0.07 0.02 -0.31 -0.04 0.97 0.57 1j1wB1 VAL 209 HG23 -0.06 0.02 -0.07 -0.04 0.95 0.80 1j1wB1 LEU 210 H -0.28 0.61 0.37 -0.55 8.37 8.52 1j1wB1 LEU 210 HA -0.29 0.16 0.82 -0.75 4.35 4.29 1j1wB1 LEU 210 HB2 -0.99 0.08 -0.02 -0.04 1.64 0.66 1j1wB1 LEU 210 HB3 -2.06 -0.01 -0.04 -0.04 1.64 -0.52 1j1wB1 LEU 210 HG -0.44 -0.02 -0.17 -0.04 1.64 0.98 1j1wB1 LEU 210 HD13 -0.67 -0.03 -0.22 -0.04 0.93 -0.03 1j1wB1 LEU 210 HD23 -0.23 0.02 -0.23 -0.04 0.89 0.41 1j1wB1 LYS 211 H -0.19 0.30 0.14 -0.55 8.42 8.11 1j1wB1 LYS 211 HA 0.04 0.08 0.53 -0.75 4.32 4.22 1j1wB1 LYS 211 HB2 0.19 0.07 -0.32 -0.04 1.87 1.77 1j1wB1 LYS 211 HB3 0.08 -0.10 0.04 -0.04 1.79 1.77 1j1wB1 LYS 211 HG2 0.11 -0.02 -0.07 -0.04 1.46 1.44 1j1wB1 LYS 211 HG3 0.18 0.07 0.14 -0.04 1.46 1.81 1j1wB1 LYS 211 HD2 0.39 0.20 0.11 -0.04 1.69 2.35 1j1wB1 LYS 211 HD3 0.21 -0.12 -0.07 -0.04 1.68 1.67 1j1wB1 LYS 211 HE2 0.13 0.01 0.06 -0.04 2.99 3.15 1j1wB1 LYS 211 HE3 0.12 -0.07 -0.10 -0.04 2.99 2.91 1j1wB1 ALA 212 H 0.01 0.17 0.09 -0.55 8.40 8.12 1j1wB1 ALA 212 HA -0.02 0.07 0.72 -0.75 4.34 4.35 1j1wB1 ALA 212 HB3 -0.01 0.01 0.04 -0.04 1.41 1.42 1j1wB1 LYS 213 H 0.02 0.10 0.06 -0.55 8.42 8.05 1j1wB1 LYS 213 HA 0.02 0.25 0.94 -0.75 4.32 4.78 1j1wB1 LYS 213 HB2 0.02 -0.00 -0.05 -0.04 1.87 1.79 1j1wB1 LYS 213 HB3 0.01 0.04 -0.09 -0.04 1.79 1.71 1j1wB1 LYS 213 HG2 0.02 -0.10 0.07 -0.04 1.46 1.40 1j1wB1 LYS 213 HG3 0.03 0.03 0.14 -0.04 1.46 1.61 1j1wB1 LYS 213 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1j1wB1 LYS 213 HD3 0.01 0.02 -0.03 -0.04 1.68 1.63 1j1wB1 LYS 213 HE2 0.01 0.02 -0.01 -0.04 2.99 2.98 1j1wB1 LYS 213 HE3 0.01 -0.03 0.00 -0.04 2.99 2.94 1j1wB1 THR 214 H 0.03 0.24 0.08 -0.55 8.28 8.09 1j1wB1 THR 214 HA 0.05 0.14 0.74 -0.75 4.39 4.56 1j1wB1 THR 214 HB 0.07 -0.00 0.07 -0.04 4.32 4.42 1j1wB1 THR 214 HG23 0.07 0.01 -0.14 -0.04 1.22 1.11 1j1wB1 SER 215 H 0.03 0.15 0.07 -0.55 8.46 8.17 1j1wB1 SER 215 HA 0.02 0.10 0.71 -0.75 4.49 4.57 1j1wB1 SER 215 HB2 0.02 0.04 0.01 -0.04 3.95 3.98 1j1wB1 SER 215 HB3 0.02 -0.00 0.12 -0.04 3.93 4.03 1j1wB1 VAL 216 H 0.02 0.39 0.05 -0.55 8.24 8.15 1j1wB1 VAL 216 HA 0.02 0.14 0.81 -0.75 4.13 4.34 1j1wB1 VAL 216 HB 0.03 0.04 -0.08 -0.04 2.12 2.07 1j1wB1 VAL 216 HG13 0.04 0.04 -0.25 -0.04 0.97 0.77 1j1wB1 VAL 216 HG23 0.03 -0.03 -0.14 -0.04 0.95 0.77 1j1wB1 GLN 217 H 0.02 0.11 0.06 -0.55 8.47 8.11 1j1wB1 GLN 217 HA 0.02 0.12 0.64 -0.75 4.36 4.39 1j1wB1 GLN 217 HB2 0.02 -0.02 0.01 -0.04 2.15 2.11 1j1wB1 GLN 217 HB3 0.02 0.00 0.14 -0.04 2.02 2.14 1j1wB1 GLN 217 HG2 0.01 0.05 -0.05 -0.04 2.40 2.37 1j1wB1 GLN 217 HG3 0.01 -0.02 -0.03 -0.04 2.39 2.31 1j1wB1 GLN 217 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 1j1wB1 GLN 217 HE22 0.01 0.04 -0.03 -0.04 7.69 7.66 1j1wB1 ALA 218 H 0.02 0.11 0.11 -0.55 8.40 8.09 1j1wB1 ALA 218 HA 0.02 0.15 0.17 -0.75 4.34 3.93 1j1wB1 ALA 218 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1j1wB1 GLY 219 H 0.03 0.44 0.18 -0.55 8.43 8.53 1j1wB1 GLY 219 HA2 0.04 0.07 0.35 -0.51 4.01 3.95 1j1wB1 GLY 219 HA3 0.05 -0.01 0.37 -0.51 4.01 3.91 1j1wB1 GLU 220 H 0.03 0.27 -0.71 -0.55 8.60 7.63 1j1wB1 GLU 220 HA 0.02 0.00 0.56 -0.75 4.29 4.12 1j1wB1 GLU 220 HB2 0.02 -0.04 -0.05 -0.04 2.09 1.98 1j1wB1 GLU 220 HB3 0.03 0.01 -0.04 -0.04 1.99 1.94 1j1wB1 GLU 220 HG2 0.02 0.03 -0.29 -0.04 2.34 2.06 1j1wB1 GLU 220 HG3 0.02 -0.06 -0.26 -0.04 2.34 2.00 1j1wB1 ILE 221 H 0.02 0.66 0.29 -0.55 8.25 8.68 1j1wB1 ILE 221 HA 0.02 0.25 1.11 -0.75 4.18 4.81 1j1wB1 ILE 221 HB -0.01 -0.10 0.25 -0.04 1.89 1.99 1j1wB1 ILE 221 HG12 -0.01 0.04 -0.10 -0.04 1.49 1.37 1j1wB1 ILE 221 HG13 0.01 0.13 -0.08 -0.04 1.21 1.22 1j1wB1 ILE 221 HG23 -0.08 -0.02 -0.15 -0.04 0.93 0.64 1j1wB1 ILE 221 HD13 -0.07 -0.02 -0.18 -0.04 0.88 0.57 1j1wB1 ILE 222 H 0.04 0.72 0.38 -0.55 8.25 8.84 1j1wB1 ILE 222 HA 0.05 0.37 1.32 -0.75 4.18 5.17 1j1wB1 ILE 222 HB 0.05 0.04 -0.01 -0.04 1.89 1.92 1j1wB1 ILE 222 HG12 0.05 0.02 -0.00 -0.04 1.49 1.52 1j1wB1 ILE 222 HG13 0.06 -0.01 -0.25 -0.04 1.21 0.96 1j1wB1 ILE 222 HG23 0.04 0.01 -0.27 -0.04 0.93 0.66 1j1wB1 ILE 222 HD13 0.07 -0.00 -0.18 -0.04 0.88 0.73 1j1wB1 ASP 223 H 0.01 0.59 0.41 -0.55 8.40 8.87 1j1wB1 ASP 223 HA 0.03 0.42 1.06 -0.75 4.63 5.38 1j1wB1 ASP 223 HB2 0.01 -0.09 -0.10 -0.04 2.71 2.49 1j1wB1 ASP 223 HB3 0.13 -0.02 -0.18 -0.04 2.70 2.59 1j1wB1 SER 224 H -0.03 0.61 0.38 -0.55 8.46 8.88 1j1wB1 SER 224 HA -0.38 0.27 1.15 -0.75 4.49 4.78 1j1wB1 SER 224 HB2 -0.50 0.09 0.08 -0.04 3.95 3.58 1j1wB1 SER 224 HB3 0.01 -0.03 -0.10 -0.04 3.93 3.76 1j1wB1 SER 225 H -0.44 0.45 0.32 -0.55 8.46 8.25 1j1wB1 SER 225 HA -0.06 0.32 0.52 -0.75 4.49 4.53 1j1wB1 SER 225 HB2 0.08 -0.05 0.15 -0.04 3.95 4.08 1j1wB1 SER 225 HB3 -0.01 0.03 -0.13 -0.04 3.93 3.77 1j1wB1 VAL 226 H -0.08 0.24 0.06 -0.55 8.24 7.91 1j1wB1 VAL 226 HA -0.13 0.28 0.88 -0.75 4.13 4.41 1j1wB1 VAL 226 HB 0.21 0.05 -0.15 -0.04 2.12 2.18 1j1wB1 VAL 226 HG13 0.06 0.02 -0.10 -0.04 0.97 0.91 1j1wB1 VAL 226 HG23 0.05 -0.01 -0.48 -0.04 0.95 0.47 1j1wB1 MET 227 H -0.61 0.49 0.26 -0.55 8.47 8.07 1j1wB1 MET 227 HA -0.52 -0.03 0.56 -0.75 4.52 3.77 1j1wB1 MET 227 HB2 -1.31 -0.11 0.10 -0.04 2.15 0.79 1j1wB1 MET 227 HB3 -0.29 0.03 0.20 -0.04 2.03 1.92 1j1wB1 MET 227 HG2 -0.01 -0.01 -0.03 -0.04 2.63 2.53 1j1wB1 MET 227 HG3 -0.10 0.06 -0.29 -0.04 2.56 2.20 1j1wB1 MET 227 HE3 0.03 -0.11 0.00 -0.04 2.10 1.99 1j1wB1 SER 228 H -0.13 0.38 0.17 -0.55 8.46 8.33 1j1wB1 SER 228 HA -0.03 0.10 0.72 -0.75 4.49 4.53 1j1wB1 SER 228 HB2 -0.04 0.12 0.06 -0.04 3.95 4.06 1j1wB1 SER 228 HB3 -0.03 0.01 0.21 -0.04 3.93 4.09 1j1wB1 LYS 229 H 0.01 0.24 0.12 -0.55 8.42 8.23 1j1wB1 LYS 229 HA 0.02 0.08 0.30 -0.75 4.32 3.97 1j1wB1 LYS 229 HB2 0.03 0.15 -0.18 -0.04 1.87 1.83 1j1wB1 LYS 229 HB3 0.03 0.00 0.07 -0.04 1.79 1.85 1j1wB1 LYS 229 HG2 0.04 -0.03 -0.30 -0.04 1.46 1.12 1j1wB1 LYS 229 HG3 0.04 0.01 -0.03 -0.04 1.46 1.44 1j1wB1 LYS 229 HD2 0.04 0.03 0.02 -0.04 1.69 1.73 1j1wB1 LYS 229 HD3 0.03 0.04 -0.03 -0.04 1.68 1.68 1j1wB1 LYS 229 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.90 1j1wB1 LYS 229 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1j1wB1 ASN 230 H 0.02 0.15 -0.06 -0.55 8.53 8.10 1j1wB1 ASN 230 HA 0.04 0.13 0.48 -0.75 4.76 4.65 1j1wB1 ASN 230 HB2 0.03 0.07 0.03 -0.04 2.88 2.97 1j1wB1 ASN 230 HB3 0.02 0.07 0.07 -0.04 2.79 2.92 1j1wB1 ASN 230 HD21 0.02 0.01 -0.01 -0.04 7.03 7.00 1j1wB1 ASN 230 HD22 0.02 0.07 0.01 -0.04 7.74 7.80 1j1wB1 ALA 231 H 0.02 0.07 -0.43 -0.55 8.40 7.51 1j1wB1 ALA 231 HA 0.04 0.12 0.52 -0.75 4.34 4.28 1j1wB1 ALA 231 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 1j1wB1 LEU 232 H 0.02 0.52 -0.05 -0.55 8.37 8.32 1j1wB1 LEU 232 HA 0.07 0.02 0.48 -0.75 4.35 4.17 1j1wB1 LEU 232 HB2 0.00 -0.03 0.09 -0.04 1.64 1.66 1j1wB1 LEU 232 HB3 0.05 0.16 0.15 -0.04 1.64 1.96 1j1wB1 LEU 232 HG 0.11 0.04 -0.17 -0.04 1.64 1.59 1j1wB1 LEU 232 HD13 0.04 -0.03 0.05 -0.04 0.93 0.95 1j1wB1 LEU 232 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.88 1j1wB1 ARG 233 H 0.07 0.56 -0.05 -0.55 8.46 8.48 1j1wB1 ARG 233 HA 0.08 0.05 0.42 -0.75 4.34 4.13 1j1wB1 ARG 233 HB2 0.05 0.06 0.12 -0.04 1.90 2.09 1j1wB1 ARG 233 HB3 0.05 0.02 0.20 -0.04 1.80 2.03 1j1wB1 ARG 233 HG2 0.04 0.03 -0.10 -0.04 1.67 1.60 1j1wB1 ARG 233 HG3 0.05 0.00 0.03 -0.04 1.67 1.71 1j1wB1 ARG 233 HD2 0.04 0.00 -0.01 -0.04 3.22 3.21 1j1wB1 ARG 233 HD3 0.04 -0.06 -0.05 -0.04 3.22 3.11 1j1wB1 ASN 234 H 0.07 0.46 -0.26 -0.55 8.53 8.26 1j1wB1 ASN 234 HA 0.04 0.05 0.41 -0.75 4.76 4.51 1j1wB1 ASN 234 HB2 0.06 0.10 0.19 -0.04 2.88 3.19 1j1wB1 ASN 234 HB3 0.06 -0.03 0.02 -0.04 2.79 2.79 1j1wB1 ASN 234 HD21 0.02 -0.02 0.01 -0.04 7.03 7.01 1j1wB1 ASN 234 HD22 0.03 -0.03 0.02 -0.04 7.74 7.72 1j1wB1 PHE 235 H 0.22 0.21 -0.60 -0.55 8.34 7.62 1j1wB1 PHE 235 HA 0.02 0.08 0.61 -0.75 4.62 4.57 1j1wB1 PHE 235 HB2 0.02 0.01 0.14 -0.04 3.15 3.27 1j1wB1 PHE 235 HB3 0.03 0.09 0.30 -0.04 3.06 3.43 1j1wB1 PHE 235 HD2 0.03 -0.00 -0.06 -0.04 7.28 7.21 1j1wB1 PHE 235 HE2 0.05 0.12 -0.44 -0.04 7.38 7.06 1j1wB1 PHE 235 HZ 0.09 0.15 -0.67 -0.04 7.32 6.85 1j1wB1 ILE 236 H 0.28 0.68 0.13 -0.55 8.25 8.80 1j1wB1 ILE 236 HA -0.12 -0.01 0.30 -0.75 4.18 3.59 1j1wB1 ILE 236 HB 0.10 0.10 0.04 -0.04 1.89 2.09 1j1wB1 ILE 236 HG12 0.30 -0.08 0.01 -0.04 1.49 1.68 1j1wB1 ILE 236 HG13 0.38 0.16 0.16 -0.04 1.21 1.87 1j1wB1 ILE 236 HG23 0.09 -0.01 -0.06 -0.04 0.93 0.91 1j1wB1 ILE 236 HD13 0.13 -0.03 -0.15 -0.04 0.88 0.79 1j1wB1 ALA 237 H 0.02 0.38 -0.39 -0.55 8.40 7.86 1j1wB1 ALA 237 HA -0.01 0.10 0.46 -0.75 4.34 4.13 1j1wB1 ALA 237 HB3 0.00 0.02 0.08 -0.04 1.41 1.48 1j1wB1 ALA 238 H -0.08 0.34 -0.24 -0.55 8.40 7.88 1j1wB1 ALA 238 HA -0.05 0.04 0.52 -0.75 4.34 4.09 1j1wB1 ALA 238 HB3 -0.08 0.03 0.15 -0.04 1.41 1.47 1j1wB1 GLU 239 H -0.31 0.58 -0.03 -0.55 8.60 8.29 1j1wB1 GLU 239 HA -0.13 0.02 0.27 -0.75 4.29 3.70 1j1wB1 GLU 239 HB2 -0.33 0.03 -0.02 -0.04 2.09 1.74 1j1wB1 GLU 239 HB3 -0.17 -0.00 -0.05 -0.04 1.99 1.72 1j1wB1 GLU 239 HG2 -1.21 0.15 -0.09 -0.04 2.34 1.15 1j1wB1 GLU 239 HG3 -0.85 -0.08 -0.17 -0.04 2.34 1.21 1j1wB1 ILE 240 H -0.07 0.39 -0.49 -0.55 8.25 7.53 1j1wB1 ILE 240 HA 0.01 0.03 0.45 -0.75 4.18 3.91 1j1wB1 ILE 240 HB -0.04 0.06 0.21 -0.04 1.89 2.07 1j1wB1 ILE 240 HG12 0.11 -0.11 -0.02 -0.04 1.49 1.43 1j1wB1 ILE 240 HG13 0.01 0.45 0.13 -0.04 1.21 1.75 1j1wB1 ILE 240 HG23 -0.07 0.00 -0.07 -0.04 0.93 0.75 1j1wB1 ILE 240 HD13 0.07 -0.03 -0.07 -0.04 0.88 0.80 1j1wB1 GLU 241 H -0.05 0.43 0.05 -0.55 8.60 8.49 1j1wB1 GLU 241 HA -0.05 0.04 0.39 -0.75 4.29 3.92 1j1wB1 GLU 241 HB2 -0.04 0.11 0.26 -0.04 2.09 2.37 1j1wB1 GLU 241 HB3 -0.04 0.02 0.25 -0.04 1.99 2.18 1j1wB1 GLU 241 HG2 -0.03 -0.04 0.04 -0.04 2.34 2.26 1j1wB1 GLU 241 HG3 -0.03 -0.02 -0.09 -0.04 2.34 2.16 1j1wB1 ASP 242 H -0.04 0.73 -0.06 -0.55 8.40 8.49 1j1wB1 ASP 242 HA -0.01 -0.02 0.43 -0.75 4.63 4.28 1j1wB1 ASP 242 HB2 -0.02 -0.04 0.06 -0.04 2.71 2.67 1j1wB1 ASP 242 HB3 -0.02 0.05 -0.00 -0.04 2.70 2.69 1j1wB1 ALA 243 H -0.01 0.45 -0.40 -0.55 8.40 7.90 1j1wB1 ALA 243 HA 0.05 -0.06 0.39 -0.75 4.34 3.97 1j1wB1 ALA 243 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1j1wB1 LYS 244 H -0.01 0.49 -0.42 -0.55 8.42 7.92 1j1wB1 LYS 244 HA -0.01 0.03 0.54 -0.75 4.32 4.12 1j1wB1 LYS 244 HB2 -0.03 0.04 0.15 -0.04 1.87 1.98 1j1wB1 LYS 244 HB3 -0.02 0.01 0.12 -0.04 1.79 1.85 1j1wB1 LYS 244 HG2 -0.02 -0.04 -0.01 -0.04 1.46 1.35 1j1wB1 LYS 244 HG3 -0.03 -0.04 -0.05 -0.04 1.46 1.30 1j1wB1 LYS 244 HD2 -0.04 -0.02 0.04 -0.04 1.69 1.63 1j1wB1 LYS 244 HD3 -0.03 -0.07 -0.04 -0.04 1.68 1.51 1j1wB1 LYS 244 HE2 -0.05 0.23 -0.24 -0.04 2.99 2.88 1j1wB1 LYS 244 HE3 -0.04 -0.07 -0.01 -0.04 2.99 2.83 1j1wB1 LYS 245 H -0.01 0.26 0.01 -0.55 8.42 8.13 1j1wB1 LYS 245 HA -0.01 0.03 0.42 -0.75 4.32 4.01 1j1wB1 LYS 245 HB2 -0.01 -0.04 0.14 -0.04 1.87 1.93 1j1wB1 LYS 245 HB3 -0.01 0.09 0.20 -0.04 1.79 2.03 1j1wB1 LYS 245 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.34 1j1wB1 LYS 245 HG3 -0.01 0.04 -0.19 -0.04 1.46 1.26 1j1wB1 LYS 245 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1j1wB1 LYS 245 HD3 -0.01 -0.05 0.00 -0.04 1.68 1.58 1j1wB1 LYS 245 HE2 -0.01 0.09 0.18 -0.04 2.99 3.21 1j1wB1 LYS 245 HE3 -0.01 -0.04 0.03 -0.04 2.99 2.93 1j1wB1 GLN 246 H 0.01 0.49 -0.07 -0.55 8.47 8.35 1j1wB1 GLN 246 HA -0.00 0.00 0.32 -0.75 4.36 3.93 1j1wB1 GLN 246 HB2 0.04 0.04 0.02 -0.04 2.15 2.22 1j1wB1 GLN 246 HB3 0.04 -0.02 -0.10 -0.04 2.02 1.90 1j1wB1 GLN 246 HG2 0.00 0.01 0.02 -0.04 2.40 2.38 1j1wB1 GLN 246 HG3 0.03 -0.04 -0.07 -0.04 2.39 2.26 1j1wB1 GLN 246 HE21 -0.13 0.01 -0.01 -0.04 6.97 6.80 1j1wB1 GLN 246 HE22 -0.24 0.00 -0.05 -0.04 7.69 7.36 1j1wB1 GLY 247 H 0.00 0.27 -0.72 -0.55 8.43 7.43 1j1wB1 GLY 247 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 1j1wB1 GLY 247 HA3 -0.01 0.02 0.48 -0.51 4.01 4.00 1j1wB1 VAL 248 H 0.02 0.32 -0.05 -0.55 8.24 7.98 1j1wB1 VAL 248 HA 0.01 0.19 0.88 -0.75 4.13 4.46 1j1wB1 VAL 248 HB 0.06 -0.06 -0.22 -0.04 2.12 1.86 1j1wB1 VAL 248 HG13 0.07 0.03 -0.40 -0.04 0.97 0.63 1j1wB1 VAL 248 HG23 0.09 -0.01 -0.18 -0.04 0.95 0.80 1j1wB1 LEU 249 H 0.02 0.48 0.23 -0.55 8.37 8.54 1j1wB1 LEU 249 HA -0.01 0.31 0.61 -0.75 4.35 4.50 1j1wB1 LEU 249 HB2 0.01 -0.08 0.04 -0.04 1.64 1.57 1j1wB1 LEU 249 HB3 0.00 -0.07 -0.14 -0.04 1.64 1.39 1j1wB1 LEU 249 HG 0.01 0.05 -0.01 -0.04 1.64 1.65 1j1wB1 LEU 249 HD13 0.09 -0.05 -0.14 -0.04 0.93 0.79 1j1wB1 LEU 249 HD23 -0.07 -0.01 -0.17 -0.04 0.89 0.60 1j1wB1 LEU 250 H 0.01 0.55 0.20 -0.55 8.37 8.57 1j1wB1 LEU 250 HA 0.01 0.16 0.76 -0.75 4.35 4.52 1j1wB1 LEU 250 HB2 0.06 0.12 -0.03 -0.04 1.64 1.75 1j1wB1 LEU 250 HB3 0.05 -0.03 -0.00 -0.04 1.64 1.62 1j1wB1 LEU 250 HG 0.01 -0.14 -0.28 -0.04 1.64 1.19 1j1wB1 LEU 250 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 1j1wB1 LEU 250 HD23 0.16 -0.00 -0.10 -0.04 0.89 0.91 1j1wB1 SER 251 H -0.02 0.56 0.26 -0.55 8.46 8.71 1j1wB1 SER 251 HA -0.09 0.07 0.78 -0.75 4.49 4.50 1j1wB1 SER 251 HB2 -0.23 -0.03 -0.09 -0.04 3.95 3.56 1j1wB1 SER 251 HB3 -0.04 0.05 -0.21 -0.04 3.93 3.69 1j1wB1 VAL 252 H -0.15 0.19 0.12 -0.55 8.24 7.84 1j1wB1 VAL 252 HA -0.04 0.22 1.05 -0.75 4.13 4.60 1j1wB1 VAL 252 HB 0.04 0.02 0.13 -0.04 2.12 2.27 1j1wB1 VAL 252 HG13 0.13 -0.03 -0.12 -0.04 0.97 0.90 1j1wB1 VAL 252 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.78 1j1wB1 HIS 253 H 0.05 0.73 0.18 -0.55 8.41 8.82 1j1wB1 HIS 253 HA 0.02 0.19 0.95 -0.75 4.63 5.04 1j1wB1 HIS 253 HB2 -0.03 0.05 0.01 -0.04 3.26 3.26 1j1wB1 HIS 253 HB3 -0.09 -0.10 0.03 -0.04 3.20 2.99 1j1wB1 HIS 253 HD2 -0.04 -0.07 -0.23 -0.04 6.97 6.58 1j1wB1 HIS 253 HE1 -0.04 0.07 -0.27 -0.04 7.75 7.47 1j1wB1 LEU 254 H 0.10 0.36 0.03 -0.55 8.37 8.31 1j1wB1 LEU 254 HA 0.13 0.15 0.84 -0.75 4.35 4.72 1j1wB1 LEU 254 HB2 0.15 0.14 0.05 -0.04 1.64 1.94 1j1wB1 LEU 254 HB3 0.11 -0.18 0.11 -0.04 1.64 1.65 1j1wB1 LEU 254 HG 0.15 0.07 -0.17 -0.04 1.64 1.65 1j1wB1 LEU 254 HD13 0.26 0.05 -0.08 -0.04 0.93 1.12 1j1wB1 LEU 254 HD23 0.14 -0.02 0.02 -0.04 0.89 1.00 1j1wB1 LYS 255 H 0.08 0.16 0.07 -0.55 8.42 8.17 1j1wB1 LYS 255 HA 0.03 0.25 0.96 -0.75 4.32 4.80 1j1wB1 LYS 255 HB2 0.13 0.06 -0.01 -0.04 1.87 2.00 1j1wB1 LYS 255 HB3 0.06 -0.01 0.21 -0.04 1.79 2.01 1j1wB1 LYS 255 HG2 -0.02 -0.30 0.23 -0.04 1.46 1.34 1j1wB1 LYS 255 HG3 0.03 0.09 0.11 -0.04 1.46 1.66 1j1wB1 LYS 255 HD2 0.21 0.03 0.02 -0.04 1.69 1.90 1j1wB1 LYS 255 HD3 -0.01 0.00 0.05 -0.04 1.68 1.69 1j1wB1 LYS 255 HE2 0.14 0.10 0.02 -0.04 2.99 3.21 1j1wB1 LYS 255 HE3 -0.01 -0.00 0.05 -0.04 2.99 2.99 1j1wB1 ALA 256 H -0.03 0.33 -0.29 -0.55 8.40 7.87 1j1wB1 ALA 256 HA -0.04 0.06 0.24 -0.75 4.34 3.85 1j1wB1 ALA 256 HB3 -0.15 0.07 -0.06 -0.04 1.41 1.23 1j1wB1 THR 257 H -0.06 0.18 -0.89 -0.55 8.28 6.96 1j1wB1 THR 257 HA -0.09 0.29 0.76 -0.75 4.39 4.61 1j1wB1 THR 257 HB -0.06 0.16 -0.02 -0.04 4.32 4.36 1j1wB1 THR 257 HG23 -0.05 -0.01 -0.23 -0.04 1.22 0.89 1j1wB1 MET 258 H -0.08 0.06 0.12 -0.55 8.47 8.02 1j1wB1 MET 258 HA -0.18 0.09 0.52 -0.75 4.52 4.20 1j1wB1 MET 258 HB2 -0.18 0.03 0.15 -0.04 2.15 2.11 1j1wB1 MET 258 HB3 -0.18 -0.08 0.18 -0.04 2.03 1.91 1j1wB1 MET 258 HG2 -0.35 0.10 0.14 -0.04 2.63 2.49 1j1wB1 MET 258 HG3 -0.90 0.04 0.04 -0.04 2.56 1.70 1j1wB1 MET 258 HE3 -0.41 -0.03 -0.06 -0.04 2.10 1.56 1j1wB1 MET 259 H -0.07 0.32 0.03 -0.55 8.47 8.21 1j1wB1 MET 259 HA 0.15 0.14 0.53 -0.75 4.52 4.58 1j1wB1 MET 259 HB2 -0.01 0.08 0.11 -0.04 2.15 2.29 1j1wB1 MET 259 HB3 0.00 -0.19 0.18 -0.04 2.03 1.98 1j1wB1 MET 259 HG2 -0.03 0.03 0.11 -0.04 2.63 2.69 1j1wB1 MET 259 HG3 -0.01 -0.09 0.05 -0.04 2.56 2.46 1j1wB1 MET 259 HE3 -0.17 -0.02 -0.01 -0.04 2.10 1.86 1j1wB1 LYS 260 H -0.33 0.63 -0.31 -0.55 8.42 7.86 1j1wB1 LYS 260 HA -0.11 0.06 0.10 -0.75 4.32 3.62 1j1wB1 LYS 260 HB2 -0.14 0.05 0.00 -0.04 1.87 1.75 1j1wB1 LYS 260 HB3 -0.21 0.05 0.10 -0.04 1.79 1.69 1j1wB1 LYS 260 HG2 -0.86 0.06 0.18 -0.04 1.46 0.80 1j1wB1 LYS 260 HG3 -0.28 -0.08 -0.04 -0.04 1.46 1.02 1j1wB1 LYS 260 HD2 -0.25 0.07 -0.02 -0.04 1.69 1.45 1j1wB1 LYS 260 HD3 -0.38 -0.01 0.01 -0.04 1.68 1.26 1j1wB1 LYS 260 HE2 -0.10 -0.11 -0.13 -0.04 2.99 2.62 1j1wB1 LYS 260 HE3 -0.10 0.09 -0.13 -0.04 2.99 2.82 1j1wB1 VAL 261 H 0.04 -0.13 -0.56 -0.55 8.24 7.04 1j1wB1 VAL 261 HA -0.01 0.32 0.93 -0.75 4.13 4.62 1j1wB1 VAL 261 HB 0.04 -0.18 0.10 -0.04 2.12 2.04 1j1wB1 VAL 261 HG13 -0.01 0.07 -0.18 -0.04 0.97 0.80 1j1wB1 VAL 261 HG23 -0.00 0.08 -0.03 -0.04 0.95 0.95 1j1wB1 SER 262 H 0.04 0.00 0.06 -0.55 8.46 8.01 1j1wB1 SER 262 HA 0.09 0.23 0.61 -0.75 4.49 4.67 1j1wB1 SER 262 HB2 0.22 -0.03 -0.02 -0.04 3.95 4.08 1j1wB1 SER 262 HB3 0.10 0.10 0.00 -0.04 3.93 4.09 1j1wB1 ASP 263 H 0.04 0.21 0.05 -0.55 8.40 8.15 1j1wB1 ASP 263 HA 0.12 -0.00 0.47 -0.75 4.63 4.46 1j1wB1 ASP 263 HB2 0.02 0.22 -0.03 -0.04 2.71 2.87 1j1wB1 ASP 263 HB3 0.04 -0.03 -0.14 -0.04 2.70 2.54 1j1wB1 PRO 264 HA 0.06 0.04 0.49 -0.51 4.44 4.52 1j1wB1 PRO 264 HB2 0.01 0.12 -0.00 -0.04 2.28 2.37 1j1wB1 PRO 264 HB3 -0.01 0.14 0.16 -0.04 2.02 2.26 1j1wB1 PRO 264 HG2 -0.04 0.28 -0.01 -0.04 2.03 2.22 1j1wB1 PRO 264 HG3 -0.07 0.03 0.02 -0.04 2.03 1.97 1j1wB1 PRO 264 HD2 0.01 0.16 -0.59 -0.04 3.68 3.22 1j1wB1 PRO 264 HD3 -0.01 0.09 -0.08 -0.04 3.65 3.61 1j1wB1 ILE 265 H 0.08 0.27 -0.53 -0.55 8.25 7.51 1j1wB1 ILE 265 HA 0.07 0.04 0.43 -0.75 4.18 3.97 1j1wB1 ILE 265 HB 0.09 0.15 0.21 -0.04 1.89 2.31 1j1wB1 ILE 265 HG12 0.05 -0.04 0.04 -0.04 1.49 1.49 1j1wB1 ILE 265 HG13 0.05 0.13 0.10 -0.04 1.21 1.45 1j1wB1 ILE 265 HG23 0.07 -0.02 -0.12 -0.04 0.93 0.83 1j1wB1 ILE 265 HD13 0.07 -0.02 -0.01 -0.04 0.88 0.88 1j1wB1 MET 266 H 0.13 0.45 0.03 -0.55 8.47 8.54 1j1wB1 MET 266 HA 0.10 0.03 0.39 -0.75 4.52 4.29 1j1wB1 MET 266 HB2 0.16 0.02 0.12 -0.04 2.15 2.41 1j1wB1 MET 266 HB3 0.13 -0.02 0.00 -0.04 2.03 2.10 1j1wB1 MET 266 HG2 0.12 -0.00 -0.00 -0.04 2.63 2.71 1j1wB1 MET 266 HG3 0.16 0.21 0.01 -0.04 2.56 2.90 1j1wB1 MET 266 HE3 0.09 -0.01 -0.03 -0.04 2.10 2.12 1j1wB1 PHE 267 H 0.25 0.77 -0.16 -0.55 8.34 8.65 1j1wB1 PHE 267 HA 0.05 -0.03 0.36 -0.75 4.62 4.25 1j1wB1 PHE 267 HB2 0.03 -0.01 0.12 -0.04 3.15 3.25 1j1wB1 PHE 267 HB3 0.02 0.23 0.21 -0.04 3.06 3.48 1j1wB1 PHE 267 HD2 0.02 0.01 -0.08 -0.04 7.28 7.19 1j1wB1 PHE 267 HE2 0.02 0.03 -0.15 -0.04 7.38 7.23 1j1wB1 PHE 267 HZ 0.04 -0.05 -0.29 -0.04 7.32 6.98 1j1wB1 GLY 268 H 0.18 0.62 -0.16 -0.55 8.43 8.52 1j1wB1 GLY 268 HA2 -0.02 0.08 0.21 -0.51 4.01 3.78 1j1wB1 GLY 268 HA3 0.04 0.03 0.09 -0.51 4.01 3.66 1j1wB1 GLN 269 H 0.06 0.52 -0.18 -0.55 8.47 8.32 1j1wB1 GLN 269 HA 0.05 0.01 0.36 -0.75 4.36 4.03 1j1wB1 GLN 269 HB2 0.07 0.10 0.07 -0.04 2.15 2.36 1j1wB1 GLN 269 HB3 0.06 -0.05 0.03 -0.04 2.02 2.03 1j1wB1 GLN 269 HG2 0.05 -0.03 0.02 -0.04 2.40 2.40 1j1wB1 GLN 269 HG3 0.06 0.28 0.08 -0.04 2.39 2.77 1j1wB1 GLN 269 HE21 0.05 -0.08 -0.06 -0.04 6.97 6.84 1j1wB1 GLN 269 HE22 0.06 0.07 -0.05 -0.04 7.69 7.72 1j1wB1 ILE 270 H -0.00 0.43 -0.54 -0.55 8.25 7.58 1j1wB1 ILE 270 HA 0.07 0.05 0.47 -0.75 4.18 4.01 1j1wB1 ILE 270 HB -0.18 0.29 0.25 -0.04 1.89 2.22 1j1wB1 ILE 270 HG12 0.09 -0.05 -0.03 -0.04 1.49 1.45 1j1wB1 ILE 270 HG13 0.05 0.31 0.03 -0.04 1.21 1.57 1j1wB1 ILE 270 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 1j1wB1 ILE 270 HD13 0.07 -0.04 -0.05 -0.04 0.88 0.82 1j1wB1 VAL 271 H -0.18 0.55 0.13 -0.55 8.24 8.20 1j1wB1 VAL 271 HA 0.14 -0.02 0.33 -0.75 4.13 3.83 1j1wB1 VAL 271 HB -0.04 0.10 0.06 -0.04 2.12 2.20 1j1wB1 VAL 271 HG13 -0.07 -0.03 0.06 -0.04 0.97 0.88 1j1wB1 VAL 271 HG23 -0.47 0.09 0.05 -0.04 0.95 0.58 1j1wB1 SER 272 H 0.07 0.32 -0.96 -0.55 8.46 7.35 1j1wB1 SER 272 HA 0.15 0.02 0.50 -0.75 4.49 4.41 1j1wB1 SER 272 HB2 0.07 0.02 0.14 -0.04 3.95 4.14 1j1wB1 SER 272 HB3 0.08 -0.02 -0.04 -0.04 3.93 3.91 1j1wB1 GLU 273 H 0.10 0.69 0.12 -0.55 8.60 8.96 1j1wB1 GLU 273 HA 0.07 -0.03 0.30 -0.75 4.29 3.87 1j1wB1 GLU 273 HB2 0.07 -0.04 0.19 -0.04 2.09 2.27 1j1wB1 GLU 273 HB3 0.09 0.03 0.11 -0.04 1.99 2.17 1j1wB1 GLU 273 HG2 0.04 -0.02 0.05 -0.04 2.34 2.36 1j1wB1 GLU 273 HG3 0.03 0.04 0.15 -0.04 2.34 2.52 1j1wB1 PHE 274 H 0.27 0.15 -1.18 -0.55 8.34 7.03 1j1wB1 PHE 274 HA -0.05 0.19 0.79 -0.75 4.62 4.79 1j1wB1 PHE 274 HB2 -0.01 0.03 -0.10 -0.04 3.15 3.03 1j1wB1 PHE 274 HB3 0.07 -0.07 0.07 -0.04 3.06 3.09 1j1wB1 PHE 274 HD2 -0.85 -0.03 -0.17 -0.04 7.28 6.19 1j1wB1 PHE 274 HE2 -0.13 0.02 -0.11 -0.04 7.38 7.11 1j1wB1 PHE 274 HZ -0.03 0.17 -0.08 -0.04 7.32 7.34 1j1wB1 TYR 275 H 0.65 0.37 0.08 -0.55 8.29 8.84 1j1wB1 TYR 275 HA 0.08 0.12 0.55 -0.75 4.56 4.55 1j1wB1 TYR 275 HB2 0.09 0.09 0.16 -0.04 3.06 3.35 1j1wB1 TYR 275 HB3 0.02 -0.09 0.21 -0.04 2.98 3.08 1j1wB1 TYR 275 HD2 0.08 0.21 0.16 -0.04 7.15 7.56 1j1wB1 TYR 275 HE2 -0.00 -0.02 0.04 -0.04 6.85 6.82 1j1wB1 LYS 276 H 0.07 0.26 -0.94 -0.55 8.42 7.26 1j1wB1 LYS 276 HA 0.08 0.01 0.24 -0.75 4.32 3.89 1j1wB1 LYS 276 HB2 0.02 -0.06 -0.06 -0.04 1.87 1.73 1j1wB1 LYS 276 HB3 0.05 0.13 -0.05 -0.04 1.79 1.88 1j1wB1 LYS 276 HG2 -0.03 0.15 -0.05 -0.04 1.46 1.49 1j1wB1 LYS 276 HG3 -0.02 -0.05 -0.07 -0.04 1.46 1.27 1j1wB1 LYS 276 HD2 -0.00 -0.06 -0.05 -0.04 1.69 1.53 1j1wB1 LYS 276 HD3 0.00 0.05 0.00 -0.04 1.68 1.69 1j1wB1 LYS 276 HE2 -0.05 0.09 0.03 -0.04 2.99 3.02 1j1wB1 LYS 276 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1j1wB1 ASP 277 H -0.03 0.24 -0.13 -0.55 8.40 7.93 1j1wB1 ASP 277 HA -0.04 0.05 0.34 -0.75 4.63 4.23 1j1wB1 ASP 277 HB2 -0.06 0.02 0.06 -0.04 2.71 2.69 1j1wB1 ASP 277 HB3 -0.06 0.03 -0.00 -0.04 2.70 2.63 1j1wB1 ALA 278 H -0.01 0.19 -0.25 -0.55 8.40 7.78 1j1wB1 ALA 278 HA -0.11 0.09 0.48 -0.75 4.34 4.04 1j1wB1 ALA 278 HB3 0.03 0.05 -0.01 -0.04 1.41 1.44 1j1wB1 LEU 279 H 0.04 0.70 -0.01 -0.55 8.37 8.55 1j1wB1 LEU 279 HA 0.01 0.03 0.43 -0.75 4.35 4.06 1j1wB1 LEU 279 HB2 0.07 0.09 -0.05 -0.04 1.64 1.72 1j1wB1 LEU 279 HB3 0.07 -0.07 0.00 -0.04 1.64 1.61 1j1wB1 LEU 279 HG 0.12 0.19 0.00 -0.04 1.64 1.91 1j1wB1 LEU 279 HD13 0.17 -0.02 -0.06 -0.04 0.93 0.98 1j1wB1 LEU 279 HD23 -0.16 -0.03 -0.09 -0.04 0.89 0.57 1j1wB1 THR 280 H -0.03 0.47 -0.36 -0.55 8.28 7.80 1j1wB1 THR 280 HA -0.01 0.04 0.60 -0.75 4.39 4.27 1j1wB1 THR 280 HB -0.04 0.11 0.10 -0.04 4.32 4.44 1j1wB1 THR 280 HG23 -0.02 -0.03 -0.07 -0.04 1.22 1.06 1j1wB1 LYS 281 H -0.17 0.39 -0.15 -0.55 8.42 7.94 1j1wB1 LYS 281 HA -0.15 0.04 0.45 -0.75 4.32 3.90 1j1wB1 LYS 281 HB2 -0.22 0.03 0.16 -0.04 1.87 1.80 1j1wB1 LYS 281 HB3 -0.53 0.12 0.19 -0.04 1.79 1.53 1j1wB1 LYS 281 HG2 -0.98 -0.03 -0.20 -0.04 1.46 0.20 1j1wB1 LYS 281 HG3 -0.21 -0.04 0.09 -0.04 1.46 1.26 1j1wB1 LYS 281 HD2 -0.14 0.01 0.02 -0.04 1.69 1.53 1j1wB1 LYS 281 HD3 -0.24 0.01 -0.00 -0.04 1.68 1.41 1j1wB1 LYS 281 HE2 0.19 -0.03 -0.04 -0.04 2.99 3.07 1j1wB1 LYS 281 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1j1wB1 HIS 282 H -0.15 0.22 -0.61 -0.55 8.41 7.33 1j1wB1 HIS 282 HA -0.02 0.15 0.84 -0.75 4.63 4.84 1j1wB1 HIS 282 HB2 -0.06 0.06 0.06 -0.04 3.26 3.28 1j1wB1 HIS 282 HB3 -0.05 -0.14 0.14 -0.04 3.20 3.11 1j1wB1 HIS 282 HD2 -0.02 0.05 -0.09 -0.04 6.97 6.86 1j1wB1 HIS 282 HE1 -0.04 0.05 -0.07 -0.04 7.75 7.65 1j1wB1 ALA 283 H 0.01 0.40 -0.39 -0.55 8.40 7.87 1j1wB1 ALA 283 HA 0.04 0.16 0.40 -0.75 4.34 4.19 1j1wB1 ALA 283 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 1j1wB1 GLU 284 H 0.04 0.11 -0.23 -0.55 8.60 7.97 1j1wB1 GLU 284 HA 0.03 0.18 0.72 -0.75 4.29 4.47 1j1wB1 GLU 284 HB2 0.02 0.03 0.03 -0.04 2.09 2.13 1j1wB1 GLU 284 HB3 0.02 0.01 0.03 -0.04 1.99 2.02 1j1wB1 GLU 284 HG2 0.02 -0.05 -0.13 -0.04 2.34 2.13 1j1wB1 GLU 284 HG3 0.02 0.03 0.00 -0.04 2.34 2.35 1j1wB1 VAL 285 H 0.04 0.13 -0.06 -0.55 8.24 7.80 1j1wB1 VAL 285 HA 0.00 0.06 0.38 -0.75 4.13 3.82 1j1wB1 VAL 285 HB -0.00 0.00 0.13 -0.04 2.12 2.20 1j1wB1 VAL 285 HG13 -0.04 0.04 0.02 -0.04 0.97 0.94 1j1wB1 VAL 285 HG23 -0.06 0.01 -0.00 -0.04 0.95 0.86 1j1wB1 LEU 286 H 0.02 0.43 -0.30 -0.55 8.37 7.97 1j1wB1 LEU 286 HA -0.01 0.05 0.37 -0.75 4.35 4.00 1j1wB1 LEU 286 HB2 0.05 0.20 0.04 -0.04 1.64 1.89 1j1wB1 LEU 286 HB3 0.12 -0.09 -0.09 -0.04 1.64 1.54 1j1wB1 LEU 286 HG -0.37 -0.08 -0.04 -0.04 1.64 1.10 1j1wB1 LEU 286 HD13 -0.12 0.01 -0.08 -0.04 0.93 0.69 1j1wB1 LEU 286 HD23 -0.05 0.04 -0.07 -0.04 0.89 0.76 1j1wB1 LYS 287 H 0.05 0.27 -0.16 -0.55 8.42 8.03 1j1wB1 LYS 287 HA 0.06 -0.02 0.42 -0.75 4.32 4.03 1j1wB1 LYS 287 HB2 0.04 0.08 0.21 -0.04 1.87 2.17 1j1wB1 LYS 287 HB3 0.03 0.04 0.31 -0.04 1.79 2.14 1j1wB1 LYS 287 HG2 0.02 -0.06 -0.00 -0.04 1.46 1.38 1j1wB1 LYS 287 HG3 0.02 0.04 -0.25 -0.04 1.46 1.24 1j1wB1 LYS 287 HD2 0.03 0.00 0.12 -0.04 1.69 1.80 1j1wB1 LYS 287 HD3 0.03 -0.03 0.04 -0.04 1.68 1.68 1j1wB1 LYS 287 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1j1wB1 LYS 287 HE3 0.02 -0.02 0.01 -0.04 2.99 2.97 1j1wB1 GLN 288 H 0.02 0.56 -0.29 -0.55 8.47 8.21 1j1wB1 GLN 288 HA 0.01 0.02 0.41 -0.75 4.36 4.05 1j1wB1 GLN 288 HB2 0.01 0.16 0.20 -0.04 2.15 2.48 1j1wB1 GLN 288 HB3 0.00 -0.01 0.01 -0.04 2.02 1.98 1j1wB1 GLN 288 HG2 0.01 -0.03 0.02 -0.04 2.40 2.36 1j1wB1 GLN 288 HG3 0.01 0.07 -0.00 -0.04 2.39 2.43 1j1wB1 GLN 288 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.87 1j1wB1 GLN 288 HE22 0.01 -0.04 -0.14 -0.04 7.69 7.48 1j1wB1 ILE 289 H 0.01 0.33 0.01 -0.55 8.25 8.06 1j1wB1 ILE 289 HA 0.01 0.02 0.33 -0.75 4.18 3.78 1j1wB1 ILE 289 HB 0.01 0.01 0.06 -0.04 1.89 1.93 1j1wB1 ILE 289 HG12 0.00 0.28 0.21 -0.04 1.49 1.94 1j1wB1 ILE 289 HG13 0.04 0.03 -0.17 -0.04 1.21 1.06 1j1wB1 ILE 289 HG23 -0.01 -0.01 0.05 -0.04 0.93 0.91 1j1wB1 ILE 289 HD13 -0.04 -0.07 -0.21 -0.04 0.88 0.52 1j1wB1 GLY 290 H 0.04 0.08 -1.44 -0.55 8.43 6.57 1j1wB1 GLY 290 HA2 0.05 0.05 0.30 -0.51 4.01 3.90 1j1wB1 GLY 290 HA3 0.03 -0.03 0.35 -0.51 4.01 3.85 1j1wB1 PHE 291 H 0.18 0.27 -0.09 -0.55 8.34 8.14 1j1wB1 PHE 291 HA -0.02 0.10 0.40 -0.75 4.62 4.35 1j1wB1 PHE 291 HB2 -0.03 0.05 -0.05 -0.04 3.15 3.08 1j1wB1 PHE 291 HB3 -0.02 -0.02 -0.09 -0.04 3.06 2.89 1j1wB1 PHE 291 HD2 -0.04 0.09 -0.19 -0.04 7.28 7.09 1j1wB1 PHE 291 HE2 -0.09 -0.04 -0.11 -0.04 7.38 7.10 1j1wB1 PHE 291 HZ -0.16 0.01 -0.17 -0.04 7.32 6.97 1j1wB1 ASP 292 H -0.58 0.16 -0.06 -0.55 8.40 7.36 1j1wB1 ASP 292 HA -0.32 0.21 0.81 -0.75 4.63 4.57 1j1wB1 ASP 292 HB2 -0.12 0.18 -0.16 -0.04 2.71 2.57 1j1wB1 ASP 292 HB3 -0.17 -0.01 0.11 -0.04 2.70 2.59 1j1wB1 VAL 293 H -0.69 0.29 -0.11 -0.55 8.24 7.18 1j1wB1 VAL 293 HA -0.61 0.08 0.16 -0.75 4.13 3.01 1j1wB1 VAL 293 HB -0.11 0.07 -0.01 -0.04 2.12 2.04 1j1wB1 VAL 293 HG13 -0.06 0.01 -0.15 -0.04 0.97 0.73 1j1wB1 VAL 293 HG23 0.05 0.00 -0.13 -0.04 0.95 0.82 1j1wB1 ASN 294 H -0.14 0.12 -0.51 -0.55 8.53 7.46 1j1wB1 ASN 294 HA 0.10 0.03 0.44 -0.75 4.76 4.58 1j1wB1 ASN 294 HB2 -0.03 0.03 -0.04 -0.04 2.88 2.80 1j1wB1 ASN 294 HB3 0.03 -0.02 0.03 -0.04 2.79 2.79 1j1wB1 ASN 294 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1j1wB1 ASN 294 HD22 -0.02 0.04 -0.05 -0.04 7.74 7.68 1j1wB1 ASN 295 H -0.10 0.50 -0.62 -0.55 8.53 7.77 1j1wB1 ASN 295 HA 0.01 0.08 0.90 -0.75 4.76 4.99 1j1wB1 ASN 295 HB2 -0.09 0.20 0.11 -0.04 2.88 3.05 1j1wB1 ASN 295 HB3 -0.01 -0.11 0.21 -0.04 2.79 2.84 1j1wB1 ASN 295 HD21 -0.05 -0.01 -0.04 -0.04 7.03 6.89 1j1wB1 ASN 295 HD22 -0.05 0.03 0.00 -0.04 7.74 7.69 1j1wB1 GLY 296 H 0.19 0.48 -0.12 -0.55 8.43 8.43 1j1wB1 GLY 296 HA2 0.26 0.05 0.25 -0.51 4.01 4.06 1j1wB1 GLY 296 HA3 0.30 0.17 0.30 -0.51 4.01 4.26 1j1wB1 ILE 297 H -0.01 0.57 0.31 -0.55 8.25 8.57 1j1wB1 ILE 297 HA -0.04 0.03 0.42 -0.75 4.18 3.84 1j1wB1 ILE 297 HB -0.71 0.04 0.21 -0.04 1.89 1.40 1j1wB1 ILE 297 HG12 -0.91 0.06 0.05 -0.04 1.49 0.64 1j1wB1 ILE 297 HG13 -0.66 -0.07 0.08 -0.04 1.21 0.52 1j1wB1 ILE 297 HG23 -0.03 0.05 -0.12 -0.04 0.93 0.79 1j1wB1 ILE 297 HD13 -0.65 0.01 0.07 -0.04 0.88 0.27 1j1wB1 GLY 298 H -0.02 0.20 -0.17 -0.55 8.43 7.90 1j1wB1 GLY 298 HA2 -0.16 0.00 0.37 -0.51 4.01 3.71 1j1wB1 GLY 298 HA3 -0.04 0.18 0.33 -0.51 4.01 3.98 1j1wB1 ASP 299 H 0.11 0.51 -0.39 -0.55 8.40 8.08 1j1wB1 ASP 299 HA 0.09 0.02 0.35 -0.75 4.63 4.33 1j1wB1 ASP 299 HB2 0.07 0.08 0.02 -0.04 2.71 2.84 1j1wB1 ASP 299 HB3 0.26 0.02 -0.08 -0.04 2.70 2.86 1j1wB1 LEU 300 H 0.14 0.31 -0.28 -0.55 8.37 8.00 1j1wB1 LEU 300 HA -0.32 0.02 0.39 -0.75 4.35 3.68 1j1wB1 LEU 300 HB2 -1.44 -0.06 0.09 -0.04 1.64 0.19 1j1wB1 LEU 300 HB3 -0.61 0.26 0.22 -0.04 1.64 1.46 1j1wB1 LEU 300 HG -0.58 -0.03 -0.06 -0.04 1.64 0.93 1j1wB1 LEU 300 HD13 -0.61 -0.00 -0.04 -0.04 0.93 0.24 1j1wB1 LEU 300 HD23 -0.55 -0.00 -0.36 -0.04 0.89 -0.07 1j1wB1 TYR 301 H -0.28 0.34 -0.05 -0.55 8.29 7.75 1j1wB1 TYR 301 HA -0.08 -0.02 0.30 -0.75 4.56 4.00 1j1wB1 TYR 301 HB2 -0.10 0.17 0.12 -0.04 3.06 3.20 1j1wB1 TYR 301 HB3 -0.04 0.01 0.01 -0.04 2.98 2.91 1j1wB1 TYR 301 HD2 -0.18 -0.03 -0.01 -0.04 7.15 6.89 1j1wB1 TYR 301 HE2 0.07 -0.03 -0.04 -0.04 6.85 6.81 1j1wB1 ALA 302 H 0.06 0.25 -0.71 -0.55 8.40 7.46 1j1wB1 ALA 302 HA 0.05 0.14 0.81 -0.75 4.34 4.58 1j1wB1 ALA 302 HB3 0.05 -0.00 0.04 -0.04 1.41 1.46 1j1wB1 ARG 303 H 0.02 0.49 0.10 -0.55 8.46 8.52 1j1wB1 ARG 303 HA 0.02 0.13 0.67 -0.75 4.34 4.41 1j1wB1 ARG 303 HB2 0.02 -0.03 0.08 -0.04 1.90 1.93 1j1wB1 ARG 303 HB3 0.04 0.04 0.00 -0.04 1.80 1.84 1j1wB1 ARG 303 HG2 0.07 -0.08 -0.01 -0.04 1.67 1.61 1j1wB1 ARG 303 HG3 0.17 -0.13 -0.08 -0.04 1.67 1.59 1j1wB1 ARG 303 HD2 0.07 0.27 -0.10 -0.04 3.22 3.41 1j1wB1 ARG 303 HD3 0.04 -0.05 0.01 -0.04 3.22 3.18 1j1wB1 ILE 304 H -0.02 0.38 -0.08 -0.55 8.25 7.97 1j1wB1 ILE 304 HA -0.04 0.14 0.62 -0.75 4.18 4.16 1j1wB1 ILE 304 HB -0.07 -0.06 0.02 -0.04 1.89 1.74 1j1wB1 ILE 304 HG12 0.00 0.13 -0.06 -0.04 1.49 1.52 1j1wB1 ILE 304 HG13 0.00 0.05 -0.35 -0.04 1.21 0.87 1j1wB1 ILE 304 HG23 -0.14 0.08 -0.06 -0.04 0.93 0.77 1j1wB1 ILE 304 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.73 1j1wB1 LYS 305 H 0.01 0.23 -0.33 -0.55 8.42 7.77 1j1wB1 LYS 305 HA 0.00 0.02 0.26 -0.75 4.32 3.84 1j1wB1 LYS 305 HB2 0.01 0.07 -0.06 -0.04 1.87 1.85 1j1wB1 LYS 305 HB3 0.00 -0.02 0.11 -0.04 1.79 1.84 1j1wB1 LYS 305 HG2 0.02 -0.02 0.08 -0.04 1.46 1.50 1j1wB1 LYS 305 HG3 0.02 0.10 0.09 -0.04 1.46 1.62 1j1wB1 LYS 305 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 1j1wB1 LYS 305 HD3 0.01 -0.05 0.04 -0.04 1.68 1.65 1j1wB1 LYS 305 HE2 0.03 0.04 0.08 -0.04 2.99 3.11 1j1wB1 LYS 305 HE3 0.03 0.00 0.05 -0.04 2.99 3.03 1j1wB1 THR 306 H -0.01 0.02 -1.26 -0.55 8.28 6.48 1j1wB1 THR 306 HA -0.01 0.14 0.75 -0.75 4.39 4.52 1j1wB1 THR 306 HB -0.01 -0.02 -0.03 -0.04 4.32 4.22 1j1wB1 THR 306 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 1j1wB1 LEU 307 H -0.02 0.87 0.13 -0.55 8.37 8.80 1j1wB1 LEU 307 HA -0.02 0.07 0.53 -0.75 4.35 4.18 1j1wB1 LEU 307 HB2 -0.04 0.13 0.12 -0.04 1.64 1.80 1j1wB1 LEU 307 HB3 -0.04 -0.09 0.02 -0.04 1.64 1.49 1j1wB1 LEU 307 HG -0.06 -0.07 -0.01 -0.04 1.64 1.46 1j1wB1 LEU 307 HD13 -0.03 -0.00 0.05 -0.04 0.93 0.91 1j1wB1 LEU 307 HD23 -0.03 -0.03 0.04 -0.04 0.89 0.84 1j1wB1 PRO 308 HA -0.01 0.10 0.45 -0.51 4.44 4.47 1j1wB1 PRO 308 HB2 -0.02 -0.18 0.15 -0.04 2.28 2.18 1j1wB1 PRO 308 HB3 -0.01 0.06 0.14 -0.04 2.02 2.16 1j1wB1 PRO 308 HG2 -0.02 0.05 0.12 -0.04 2.03 2.14 1j1wB1 PRO 308 HG3 -0.01 0.12 0.12 -0.04 2.03 2.22 1j1wB1 PRO 308 HD2 -0.03 0.04 0.22 -0.04 3.68 3.87 1j1wB1 PRO 308 HD3 -0.02 0.22 0.24 -0.04 3.65 4.05 1j1wB1 GLU 309 H -0.01 0.19 0.19 -0.55 8.60 8.43 1j1wB1 GLU 309 HA -0.01 0.15 0.36 -0.75 4.29 4.04 1j1wB1 GLU 309 HB2 -0.01 0.07 0.17 -0.04 2.09 2.28 1j1wB1 GLU 309 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.97 1j1wB1 GLU 309 HG2 -0.00 0.02 0.01 -0.04 2.34 2.32 1j1wB1 GLU 309 HG3 -0.01 -0.03 -0.06 -0.04 2.34 2.20 1j1wB1 ALA 310 H -0.01 0.03 -0.38 -0.55 8.40 7.49 1j1wB1 ALA 310 HA -0.01 0.15 0.64 -0.75 4.34 4.36 1j1wB1 ALA 310 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 1j1wB1 LYS 311 H -0.03 0.19 -0.14 -0.55 8.42 7.89 1j1wB1 LYS 311 HA -0.05 0.04 0.40 -0.75 4.32 3.95 1j1wB1 LYS 311 HB2 -0.04 -0.06 0.14 -0.04 1.87 1.87 1j1wB1 LYS 311 HB3 -0.05 0.10 0.01 -0.04 1.79 1.81 1j1wB1 LYS 311 HG2 -0.10 -0.01 -0.04 -0.04 1.46 1.26 1j1wB1 LYS 311 HG3 -0.07 -0.01 0.07 -0.04 1.46 1.41 1j1wB1 LYS 311 HD2 -0.03 -0.01 0.07 -0.04 1.69 1.68 1j1wB1 LYS 311 HD3 -0.04 0.03 0.05 -0.04 1.68 1.67 1j1wB1 LYS 311 HE2 -0.02 0.02 0.04 -0.04 2.99 2.99 1j1wB1 LYS 311 HE3 -0.05 -0.04 0.03 -0.04 2.99 2.89 1j1wB1 GLN 312 H -0.04 0.53 -0.32 -0.55 8.47 8.10 1j1wB1 GLN 312 HA -0.06 -0.00 0.29 -0.75 4.36 3.83 1j1wB1 GLN 312 HB2 -0.01 0.10 0.02 -0.04 2.15 2.22 1j1wB1 GLN 312 HB3 -0.00 -0.04 -0.10 -0.04 2.02 1.83 1j1wB1 GLN 312 HG2 -0.03 -0.04 -0.19 -0.04 2.40 2.10 1j1wB1 GLN 312 HG3 -0.03 0.16 -0.28 -0.04 2.39 2.19 1j1wB1 GLN 312 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.84 1j1wB1 GLN 312 HE22 -0.01 0.23 -0.31 -0.04 7.69 7.55 1j1wB1 LYS 313 H -0.02 0.34 -0.18 -0.55 8.42 8.01 1j1wB1 LYS 313 HA 0.01 -0.01 0.31 -0.75 4.32 3.87 1j1wB1 LYS 313 HB2 -0.00 0.04 0.13 -0.04 1.87 2.00 1j1wB1 LYS 313 HB3 -0.01 0.11 0.15 -0.04 1.79 2.00 1j1wB1 LYS 313 HG2 0.01 -0.06 -0.04 -0.04 1.46 1.33 1j1wB1 LYS 313 HG3 0.00 -0.00 -0.01 -0.04 1.46 1.41 1j1wB1 LYS 313 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.60 1j1wB1 LYS 313 HD3 0.00 0.05 -0.65 -0.04 1.68 1.04 1j1wB1 LYS 313 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.85 1j1wB1 LYS 313 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.90 1j1wB1 GLU 314 H -0.03 0.42 -0.43 -0.55 8.60 8.01 1j1wB1 GLU 314 HA 0.00 0.00 0.35 -0.75 4.29 3.89 1j1wB1 GLU 314 HB2 -0.03 0.06 0.12 -0.04 2.09 2.20 1j1wB1 GLU 314 HB3 -0.10 0.12 0.15 -0.04 1.99 2.12 1j1wB1 GLU 314 HG2 0.07 -0.01 -0.13 -0.04 2.34 2.23 1j1wB1 GLU 314 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 1j1wB1 ILE 315 H -0.14 0.48 -0.02 -0.55 8.25 8.02 1j1wB1 ILE 315 HA -0.10 0.01 0.38 -0.75 4.18 3.72 1j1wB1 ILE 315 HB -0.13 0.07 0.18 -0.04 1.89 1.97 1j1wB1 ILE 315 HG12 -0.83 -0.05 0.03 -0.04 1.49 0.60 1j1wB1 ILE 315 HG13 -0.33 0.24 0.13 -0.04 1.21 1.21 1j1wB1 ILE 315 HG23 -0.15 -0.02 -0.12 -0.04 0.93 0.60 1j1wB1 ILE 315 HD13 -0.22 -0.03 -0.05 -0.04 0.88 0.54 1j1wB1 GLU 316 H -0.01 0.56 -0.02 -0.55 8.60 8.58 1j1wB1 GLU 316 HA 0.09 -0.05 0.35 -0.75 4.29 3.93 1j1wB1 GLU 316 HB2 0.14 -0.02 0.04 -0.04 2.09 2.20 1j1wB1 GLU 316 HB3 0.05 0.08 0.05 -0.04 1.99 2.13 1j1wB1 GLU 316 HG2 0.07 0.01 -0.05 -0.04 2.34 2.33 1j1wB1 GLU 316 HG3 0.07 0.04 -0.28 -0.04 2.34 2.13 1j1wB1 ALA 317 H 0.02 0.91 -0.14 -0.55 8.40 8.64 1j1wB1 ALA 317 HA 0.03 -0.04 0.40 -0.75 4.34 3.99 1j1wB1 ALA 317 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 1j1wB1 ASP 318 H 0.04 0.58 -0.25 -0.55 8.40 8.23 1j1wB1 ASP 318 HA 0.02 0.04 0.64 -0.75 4.63 4.58 1j1wB1 ASP 318 HB2 0.15 0.19 0.25 -0.04 2.71 3.26 1j1wB1 ASP 318 HB3 0.05 -0.13 0.01 -0.04 2.70 2.58 1j1wB1 ILE 319 H 0.01 0.62 0.05 -0.55 8.25 8.37 1j1wB1 ILE 319 HA -0.05 -0.05 0.42 -0.75 4.18 3.75 1j1wB1 ILE 319 HB 0.02 0.19 0.20 -0.04 1.89 2.25 1j1wB1 ILE 319 HG12 -0.05 0.29 -0.17 -0.04 1.49 1.51 1j1wB1 ILE 319 HG13 -0.18 -0.06 -0.08 -0.04 1.21 0.84 1j1wB1 ILE 319 HG23 -0.17 -0.03 -0.07 -0.04 0.93 0.63 1j1wB1 ILE 319 HD13 -0.10 -0.03 -0.03 -0.04 0.88 0.67 1j1wB1 GLN 320 H -0.00 0.60 -0.13 -0.55 8.47 8.39 1j1wB1 GLN 320 HA 0.02 0.00 0.39 -0.75 4.36 4.01 1j1wB1 GLN 320 HB2 0.04 0.19 0.08 -0.04 2.15 2.42 1j1wB1 GLN 320 HB3 0.07 -0.01 -0.00 -0.04 2.02 2.04 1j1wB1 GLN 320 HG2 0.08 0.19 0.07 -0.04 2.40 2.69 1j1wB1 GLN 320 HG3 0.07 -0.02 -0.01 -0.04 2.39 2.39 1j1wB1 GLN 320 HE21 0.20 0.01 -0.02 -0.04 6.97 7.12 1j1wB1 GLN 320 HE22 0.13 -0.01 -0.03 -0.04 7.69 7.74 1j1wB1 ALA 321 H -0.01 0.28 -0.46 -0.55 8.40 7.67 1j1wB1 ALA 321 HA 0.00 0.03 0.36 -0.75 4.34 3.98 1j1wB1 ALA 321 HB3 -0.01 0.08 0.14 -0.04 1.41 1.57 1j1wB1 VAL 322 H -0.09 0.45 -0.45 -0.55 8.24 7.59 1j1wB1 VAL 322 HA -0.11 0.07 0.65 -0.75 4.13 3.99 1j1wB1 VAL 322 HB -0.20 0.13 0.16 -0.04 2.12 2.18 1j1wB1 VAL 322 HG13 -0.32 -0.03 -0.03 -0.04 0.97 0.54 1j1wB1 VAL 322 HG23 -0.06 0.03 0.09 -0.04 0.95 0.96 1j1wB1 TYR 323 H -0.05 0.35 0.04 -0.55 8.29 8.08 1j1wB1 TYR 323 HA 0.07 0.06 0.38 -0.75 4.56 4.31 1j1wB1 TYR 323 HB2 0.08 0.12 0.15 -0.04 3.06 3.37 1j1wB1 TYR 323 HB3 0.08 -0.01 0.14 -0.04 2.98 3.14 1j1wB1 TYR 323 HD2 0.20 0.04 -0.03 -0.04 7.15 7.31 1j1wB1 TYR 323 HE2 0.21 -0.04 -0.03 -0.04 6.85 6.95 1j1wB1 ALA 324 H 0.05 -0.01 -1.11 -0.55 8.40 6.79 1j1wB1 ALA 324 HA 0.05 0.14 0.77 -0.75 4.34 4.55 1j1wB1 ALA 324 HB3 0.03 0.01 0.01 -0.04 1.41 1.42 1j1wB1 GLN 325 H -0.03 0.16 -0.02 -0.55 8.47 8.03 1j1wB1 GLN 325 HA -0.04 0.06 0.62 -0.75 4.36 4.25 1j1wB1 GLN 325 HB2 -0.06 0.10 0.22 -0.04 2.15 2.37 1j1wB1 GLN 325 HB3 -0.12 -0.00 0.18 -0.04 2.02 2.03 1j1wB1 GLN 325 HG2 -0.08 0.01 0.18 -0.04 2.40 2.46 1j1wB1 GLN 325 HG3 -0.06 -0.03 0.10 -0.04 2.39 2.37 1j1wB1 GLN 325 HE21 -0.06 -0.08 0.02 -0.04 6.97 6.81 1j1wB1 GLN 325 HE22 -0.05 0.02 0.03 -0.04 7.69 7.66 1j1wB1 ARG 326 H -0.05 0.27 -0.24 -0.55 8.46 7.88 1j1wB1 ARG 326 HA -0.12 0.17 0.90 -0.75 4.34 4.53 1j1wB1 ARG 326 HB2 -0.41 0.02 -0.02 -0.04 1.90 1.46 1j1wB1 ARG 326 HB3 -0.35 0.02 -0.05 -0.04 1.80 1.38 1j1wB1 ARG 326 HG2 -0.35 -0.01 0.01 -0.04 1.67 1.28 1j1wB1 ARG 326 HG3 -0.34 -0.03 -0.33 -0.04 1.67 0.93 1j1wB1 ARG 326 HD2 -0.92 -0.02 -0.02 -0.04 3.22 2.22 1j1wB1 ARG 326 HD3 -2.47 -0.09 -0.05 -0.04 3.22 0.57 1j1wB1 PRO 327 HA -0.00 0.05 0.33 -0.51 4.44 4.31 1j1wB1 PRO 327 HB2 0.05 -0.13 -0.09 -0.04 2.28 2.07 1j1wB1 PRO 327 HB3 0.01 0.30 0.00 -0.04 2.02 2.29 1j1wB1 PRO 327 HG2 0.00 0.11 -0.13 -0.04 2.03 1.97 1j1wB1 PRO 327 HG3 -0.01 0.01 -0.04 -0.04 2.03 1.95 1j1wB1 PRO 327 HD2 -0.03 -0.01 0.09 -0.04 3.68 3.68 1j1wB1 PRO 327 HD3 -0.06 0.15 0.15 -0.04 3.65 3.85 1j1wB1 GLN 328 H -0.02 0.14 0.14 -0.55 8.47 8.19 1j1wB1 GLN 328 HA -0.01 0.11 0.65 -0.75 4.36 4.36 1j1wB1 GLN 328 HB2 -0.07 -0.02 0.11 -0.04 2.15 2.13 1j1wB1 GLN 328 HB3 -0.06 0.00 0.08 -0.04 2.02 2.00 1j1wB1 GLN 328 HG2 -0.03 0.04 0.09 -0.04 2.40 2.45 1j1wB1 GLN 328 HG3 -0.03 0.07 0.07 -0.04 2.39 2.46 1j1wB1 GLN 328 HE21 -0.05 -0.05 0.03 -0.04 6.97 6.85 1j1wB1 GLN 328 HE22 -0.03 0.04 0.04 -0.04 7.69 7.70 1j1wB1 LEU 329 H -0.09 0.11 0.21 -0.55 8.37 8.05 1j1wB1 LEU 329 HA -0.03 0.17 0.74 -0.75 4.35 4.47 1j1wB1 LEU 329 HB2 -0.15 -0.05 0.14 -0.04 1.64 1.53 1j1wB1 LEU 329 HB3 -0.11 -0.08 0.17 -0.04 1.64 1.59 1j1wB1 LEU 329 HG -0.13 0.15 0.05 -0.04 1.64 1.68 1j1wB1 LEU 329 HD13 -0.35 -0.06 0.03 -0.04 0.93 0.51 1j1wB1 LEU 329 HD23 -0.31 -0.01 -0.06 -0.04 0.89 0.47 1j1wB1 ALA 330 H -0.03 0.40 0.19 -0.55 8.40 8.41 1j1wB1 ALA 330 HA 0.04 0.25 0.34 -0.75 4.34 4.21 1j1wB1 ALA 330 HB3 0.02 -0.04 -0.06 -0.04 1.41 1.29 1j1wB1 MET 331 H 0.11 0.71 0.12 -0.55 8.47 8.86 1j1wB1 MET 331 HA -0.03 -0.01 0.95 -0.75 4.52 4.68 1j1wB1 MET 331 HB2 0.08 0.01 -0.29 -0.04 2.15 1.91 1j1wB1 MET 331 HB3 -0.03 -0.01 -0.39 -0.04 2.03 1.57 1j1wB1 MET 331 HG2 0.00 0.15 -0.48 -0.04 2.63 2.26 1j1wB1 MET 331 HG3 -0.00 0.06 -0.52 -0.04 2.56 2.06 1j1wB1 MET 331 HE3 -0.10 0.04 -0.29 -0.04 2.10 1.70 1j1wB1 VAL 332 H -0.03 0.32 -0.00 -0.55 8.24 7.98 1j1wB1 VAL 332 HA 0.05 0.07 0.39 -0.75 4.13 3.89 1j1wB1 VAL 332 HB -0.01 0.06 -0.11 -0.04 2.12 2.01 1j1wB1 VAL 332 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.81 1j1wB1 VAL 332 HG23 0.03 -0.04 -0.26 -0.04 0.95 0.63 1j1wB1 ASN 333 H -0.05 0.48 -0.21 -0.55 8.53 8.21 1j1wB1 ASN 333 HA -0.10 0.14 0.55 -0.75 4.76 4.59 1j1wB1 ASN 333 HB2 -0.05 0.07 -0.17 -0.04 2.88 2.69 1j1wB1 ASN 333 HB3 -0.05 -0.08 0.08 -0.04 2.79 2.69 1j1wB1 ASN 333 HD21 -0.06 0.05 -0.01 -0.04 7.03 6.97 1j1wB1 ASN 333 HD22 -0.05 0.00 -0.01 -0.04 7.74 7.64 1j1wB1 SER 334 H -0.11 0.21 -0.09 -0.55 8.46 7.92 1j1wB1 SER 334 HA -0.03 0.10 0.24 -0.75 4.49 4.05 1j1wB1 SER 334 HB2 0.01 0.27 -0.17 -0.04 3.95 4.01 1j1wB1 SER 334 HB3 0.05 0.07 -0.09 -0.04 3.93 3.92 1j1wB1 ASP 335 H -0.09 0.02 -0.14 -0.55 8.40 7.64 1j1wB1 ASP 335 HA -0.04 0.24 0.48 -0.75 4.63 4.56 1j1wB1 ASP 335 HB2 -0.06 -0.07 0.03 -0.04 2.71 2.57 1j1wB1 ASP 335 HB3 -0.04 0.05 0.02 -0.04 2.70 2.68 1j1wB1 LYS 336 H -0.05 0.07 -0.23 -0.55 8.42 7.66 1j1wB1 LYS 336 HA -0.03 0.24 0.72 -0.75 4.32 4.49 1j1wB1 LYS 336 HB2 -0.03 -0.09 0.03 -0.04 1.87 1.74 1j1wB1 LYS 336 HB3 -0.03 0.02 0.15 -0.04 1.79 1.89 1j1wB1 LYS 336 HG2 -0.04 0.05 -0.13 -0.04 1.46 1.30 1j1wB1 LYS 336 HG3 -0.04 -0.05 -0.02 -0.04 1.46 1.31 1j1wB1 LYS 336 HD2 -0.03 0.05 -0.00 -0.04 1.69 1.67 1j1wB1 LYS 336 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.60 1j1wB1 LYS 336 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1j1wB1 LYS 336 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 1j1wB1 GLY 337 H -0.05 0.32 -0.53 -0.55 8.43 7.63 1j1wB1 GLY 337 HA2 -0.05 0.13 0.25 -0.51 4.01 3.83 1j1wB1 GLY 337 HA3 -0.03 0.08 0.40 -0.51 4.01 3.96 1j1wB1 ILE 338 H -0.07 0.06 -0.62 -0.55 8.25 7.07 1j1wB1 ILE 338 HA -0.47 -0.02 0.34 -0.75 4.18 3.28 1j1wB1 ILE 338 HB -0.06 -0.09 0.08 -0.04 1.89 1.78 1j1wB1 ILE 338 HG12 -0.02 0.04 -0.09 -0.04 1.49 1.38 1j1wB1 ILE 338 HG13 0.01 -0.03 -0.03 -0.04 1.21 1.12 1j1wB1 ILE 338 HG23 0.06 -0.00 -0.10 -0.04 0.93 0.85 1j1wB1 ILE 338 HD13 0.15 0.01 -0.04 -0.04 0.88 0.96 1j1wB1 THR 339 H -1.58 0.07 0.20 -0.55 8.28 6.42 1j1wB1 THR 339 HA -0.17 0.23 0.76 -0.75 4.39 4.46 1j1wB1 THR 339 HB -0.13 0.05 0.18 -0.04 4.32 4.38 1j1wB1 THR 339 HG23 -0.28 0.07 0.04 -0.04 1.22 1.02 1j1wB1 ASN 340 H -0.05 0.52 0.20 -0.55 8.53 8.65 1j1wB1 ASN 340 HA 0.04 0.04 0.41 -0.75 4.76 4.50 1j1wB1 ASN 340 HB2 -0.02 0.20 0.04 -0.04 2.88 3.06 1j1wB1 ASN 340 HB3 -0.04 0.04 0.14 -0.04 2.79 2.88 1j1wB1 ASN 340 HD21 -0.17 0.09 0.05 -0.04 7.03 6.96 1j1wB1 ASN 340 HD22 -0.05 0.09 -0.04 -0.04 7.74 7.69 1j1wB1 LEU 341 H 0.05 0.12 -0.27 -0.55 8.37 7.73 1j1wB1 LEU 341 HA 0.16 0.23 0.75 -0.75 4.35 4.74 1j1wB1 LEU 341 HB2 0.09 0.05 0.09 -0.04 1.64 1.83 1j1wB1 LEU 341 HB3 -0.06 -0.05 0.18 -0.04 1.64 1.67 1j1wB1 LEU 341 HG -0.14 -0.05 -0.11 -0.04 1.64 1.29 1j1wB1 LEU 341 HD13 -0.49 0.03 -0.07 -0.04 0.93 0.36 1j1wB1 LEU 341 HD23 -0.23 0.02 -0.11 -0.04 0.89 0.53 1j1wB1 HIS 342 H 0.29 0.38 -0.48 -0.55 8.41 8.05 1j1wB1 HIS 342 HA 0.14 -0.01 0.83 -0.75 4.63 4.83 1j1wB1 HIS 342 HB2 0.09 0.30 0.11 -0.04 3.26 3.73 1j1wB1 HIS 342 HB3 0.10 0.03 -0.06 -0.04 3.20 3.22 1j1wB1 HIS 342 HD2 0.07 0.06 -0.01 -0.04 6.97 7.04 1j1wB1 HIS 342 HE1 0.41 0.11 -0.04 -0.04 7.75 8.18 1j1wB1 VAL 343 H 0.22 0.22 0.04 -0.55 8.24 8.17 1j1wB1 VAL 343 HA 0.08 0.39 0.90 -0.75 4.13 4.74 1j1wB1 VAL 343 HB 0.06 -0.04 0.02 -0.04 2.12 2.12 1j1wB1 VAL 343 HG13 -0.01 -0.08 -0.11 -0.04 0.97 0.73 1j1wB1 VAL 343 HG23 0.09 0.02 -0.18 -0.04 0.95 0.84 1j1wB1 PRO 344 HA -1.55 0.06 0.33 -0.51 4.44 2.77 1j1wB1 PRO 344 HB2 -0.23 -0.04 0.09 -0.04 2.28 2.06 1j1wB1 PRO 344 HB3 -0.42 0.07 0.11 -0.04 2.02 1.74 1j1wB1 PRO 344 HG2 -0.12 0.05 0.16 -0.04 2.03 2.08 1j1wB1 PRO 344 HG3 -0.20 0.11 -0.01 -0.04 2.03 1.89 1j1wB1 PRO 344 HD2 -0.08 -0.01 0.16 -0.04 3.68 3.72 1j1wB1 PRO 344 HD3 0.00 0.45 0.01 -0.04 3.65 4.07 1j1wB1 SER 345 H -0.13 0.05 -0.30 -0.55 8.46 7.53 1j1wB1 SER 345 HA -0.11 0.25 0.72 -0.75 4.49 4.60 1j1wB1 SER 345 HB2 -0.05 -0.05 -0.02 -0.04 3.95 3.80 1j1wB1 SER 345 HB3 -0.03 0.00 0.07 -0.04 3.93 3.93 1j1wB1 ASP 346 H -0.03 0.44 -0.25 -0.55 8.40 8.01 1j1wB1 ASP 346 HA 0.02 0.05 0.49 -0.75 4.63 4.44 1j1wB1 ASP 346 HB2 0.05 0.07 0.15 -0.04 2.71 2.94 1j1wB1 ASP 346 HB3 0.04 0.04 -0.03 -0.04 2.70 2.71 1j1wB1 VAL 347 H 0.02 0.22 -0.02 -0.55 8.24 7.90 1j1wB1 VAL 347 HA 0.04 0.14 0.77 -0.75 4.13 4.33 1j1wB1 VAL 347 HB 0.03 0.07 0.25 -0.04 2.12 2.43 1j1wB1 VAL 347 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 1j1wB1 VAL 347 HG23 0.03 -0.00 -0.05 -0.04 0.95 0.89 1j1wB1 ILE 348 H 0.03 0.25 0.10 -0.55 8.25 8.08 1j1wB1 ILE 348 HA 0.02 0.32 1.05 -0.75 4.18 4.81 1j1wB1 ILE 348 HB 0.01 -0.01 0.14 -0.04 1.89 1.99 1j1wB1 ILE 348 HG12 -0.02 -0.07 -0.15 -0.04 1.49 1.21 1j1wB1 ILE 348 HG13 -0.00 0.09 -0.49 -0.04 1.21 0.76 1j1wB1 ILE 348 HG23 0.02 -0.08 -0.02 -0.04 0.93 0.81 1j1wB1 ILE 348 HD13 0.00 0.01 -0.02 -0.04 0.88 0.83 1j1wB1 VAL 349 H 0.04 0.61 0.08 -0.55 8.24 8.43 1j1wB1 VAL 349 HA -0.01 0.05 0.22 -0.75 4.13 3.63 1j1wB1 VAL 349 HB 0.05 0.08 -0.41 -0.04 2.12 1.81 1j1wB1 VAL 349 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.74 1j1wB1 VAL 349 HG23 -0.27 0.01 -0.21 -0.04 0.95 0.45 1j1wB1 ASP 350 H -0.05 0.02 -0.27 -0.55 8.40 7.56 1j1wB1 ASP 350 HA -0.21 0.09 0.32 -0.75 4.63 4.08 1j1wB1 ASP 350 HB2 0.08 0.12 -0.07 -0.04 2.71 2.81 1j1wB1 ASP 350 HB3 0.13 -0.11 0.02 -0.04 2.70 2.71 1j1wB1 ALA 351 H -0.03 0.30 -0.15 -0.55 8.40 7.97 1j1wB1 ALA 351 HA -0.02 0.26 0.82 -0.75 4.34 4.64 1j1wB1 ALA 351 HB3 0.00 -0.01 0.06 -0.04 1.41 1.42 1j1wB1 SER 352 H -0.01 0.41 0.06 -0.55 8.46 8.38 1j1wB1 SER 352 HA 0.04 0.05 0.29 -0.75 4.49 4.12 1j1wB1 SER 352 HB2 0.29 0.05 -0.13 -0.04 3.95 4.12 1j1wB1 SER 352 HB3 0.12 -0.12 -0.11 -0.04 3.93 3.78 1j1wB1 MET 353 H -0.30 0.33 -0.34 -0.55 8.47 7.62 1j1wB1 MET 353 HA -0.39 0.03 0.30 -0.75 4.52 3.71 1j1wB1 MET 353 HB2 -0.67 0.15 0.02 -0.04 2.15 1.61 1j1wB1 MET 353 HB3 -0.77 -0.00 -0.12 -0.04 2.03 1.09 1j1wB1 MET 353 HG2 -0.80 -0.05 -0.02 -0.04 2.63 1.72 1j1wB1 MET 353 HG3 -1.50 -0.05 -0.08 -0.04 2.56 0.89 1j1wB1 MET 353 HE3 -0.43 0.01 -0.14 -0.04 2.10 1.51 1j1wB1 PRO 354 HA 0.00 0.01 0.37 -0.51 4.44 4.32 1j1wB1 PRO 354 HB2 -0.02 0.01 0.10 -0.04 2.28 2.33 1j1wB1 PRO 354 HB3 -0.02 0.13 0.13 -0.04 2.02 2.22 1j1wB1 PRO 354 HG2 -0.02 0.19 -0.04 -0.04 2.03 2.12 1j1wB1 PRO 354 HG3 0.01 -0.08 0.04 -0.04 2.03 1.96 1j1wB1 PRO 354 HD2 -0.09 0.09 -0.36 -0.04 3.68 3.27 1j1wB1 PRO 354 HD3 -0.17 -0.00 -0.04 -0.04 3.65 3.40 1j1wB1 ALA 355 H -0.02 0.46 -0.29 -0.55 8.40 8.01 1j1wB1 ALA 355 HA 0.04 0.05 0.38 -0.75 4.34 4.06 1j1wB1 ALA 355 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 1j1wB1 MET 356 H -0.03 0.51 -0.03 -0.55 8.47 8.37 1j1wB1 MET 356 HA -0.04 0.14 0.37 -0.75 4.52 4.23 1j1wB1 MET 356 HB2 -0.01 -0.04 0.03 -0.04 2.15 2.09 1j1wB1 MET 356 HB3 -0.10 0.01 0.08 -0.04 2.03 1.97 1j1wB1 MET 356 HG2 -0.03 0.08 -0.26 -0.04 2.63 2.38 1j1wB1 MET 356 HG3 0.02 -0.13 -0.23 -0.04 2.56 2.18 1j1wB1 MET 356 HE3 -0.09 -0.04 -0.18 -0.04 2.10 1.74 1j1wB1 ILE 357 H 0.06 0.60 -0.38 -0.55 8.25 7.97 1j1wB1 ILE 357 HA 0.43 -0.00 0.48 -0.75 4.18 4.34 1j1wB1 ILE 357 HB 0.17 0.14 0.13 -0.04 1.89 2.29 1j1wB1 ILE 357 HG12 0.17 -0.04 -0.12 -0.04 1.49 1.46 1j1wB1 ILE 357 HG13 0.03 0.10 -0.19 -0.04 1.21 1.11 1j1wB1 ILE 357 HG23 0.35 -0.01 -0.15 -0.04 0.93 1.08 1j1wB1 ILE 357 HD13 0.13 -0.02 -0.14 -0.04 0.88 0.81 1j1wB1 ARG 358 H 0.16 0.62 0.09 -0.55 8.46 8.77 1j1wB1 ARG 358 HA 0.30 0.01 0.40 -0.75 4.34 4.29 1j1wB1 ARG 358 HB2 0.13 0.04 0.16 -0.04 1.90 2.18 1j1wB1 ARG 358 HB3 0.09 0.11 0.27 -0.04 1.80 2.22 1j1wB1 ARG 358 HG2 0.11 -0.14 -0.12 -0.04 1.67 1.48 1j1wB1 ARG 358 HG3 0.18 0.07 0.11 -0.04 1.67 1.98 1j1wB1 ARG 358 HD2 0.09 -0.01 0.01 -0.04 3.22 3.27 1j1wB1 ARG 358 HD3 0.09 -0.10 0.01 -0.04 3.22 3.18 1j1wB1 ASP 359 H 0.01 0.69 -0.10 -0.55 8.40 8.44 1j1wB1 ASP 359 HA -0.11 0.00 0.49 -0.75 4.63 4.26 1j1wB1 ASP 359 HB2 -0.15 0.15 0.14 -0.04 2.71 2.82 1j1wB1 ASP 359 HB3 -0.29 -0.09 0.16 -0.04 2.70 2.43 1j1wB1 SER 360 H -0.28 0.69 -0.05 -0.55 8.46 8.27 1j1wB1 SER 360 HA -1.50 0.08 0.20 -0.75 4.49 2.52 1j1wB1 SER 360 HB2 -0.42 0.04 -0.10 -0.04 3.95 3.42 1j1wB1 SER 360 HB3 -0.55 -0.02 0.18 -0.04 3.93 3.49 1j1wB1 GLY 361 H -0.33 0.38 -0.43 -0.55 8.43 7.50 1j1wB1 GLY 361 HA2 -0.00 0.15 0.33 -0.51 4.01 3.97 1j1wB1 GLY 361 HA3 -0.38 -0.10 0.43 -0.51 4.01 3.45 1j1wB1 LYS 362 H -0.24 0.38 -0.09 -0.55 8.42 7.91 1j1wB1 LYS 362 HA -0.14 0.20 0.91 -0.75 4.32 4.54 1j1wB1 LYS 362 HB2 -0.36 0.02 -0.09 -0.04 1.87 1.39 1j1wB1 LYS 362 HB3 -0.27 -0.26 0.01 -0.04 1.79 1.23 1j1wB1 LYS 362 HG2 -0.21 -0.02 -0.52 -0.04 1.46 0.66 1j1wB1 LYS 362 HG3 -0.35 0.24 -0.46 -0.04 1.46 0.85 1j1wB1 LYS 362 HD2 -0.32 -0.09 -0.27 -0.04 1.69 0.96 1j1wB1 LYS 362 HD3 -0.22 -0.11 -0.41 -0.04 1.68 0.91 1j1wB1 LYS 362 HE2 -0.28 0.05 -0.08 -0.04 2.99 2.63 1j1wB1 LYS 362 HE3 -0.20 -0.05 -0.09 -0.04 2.99 2.61 1j1wB1 MET 363 H -0.14 0.52 0.26 -0.55 8.47 8.57 1j1wB1 MET 363 HA -0.26 0.10 0.72 -0.75 4.52 4.33 1j1wB1 MET 363 HB2 -0.00 -0.00 -0.05 -0.04 2.15 2.06 1j1wB1 MET 363 HB3 0.03 -0.02 -0.00 -0.04 2.03 2.00 1j1wB1 MET 363 HG2 -0.00 0.10 -0.10 -0.04 2.63 2.59 1j1wB1 MET 363 HG3 -0.02 0.01 -0.55 -0.04 2.56 1.96 1j1wB1 MET 363 HE3 0.13 0.00 -0.11 -0.04 2.10 2.08 1j1wB1 TRP 364 H -0.25 0.12 0.07 -0.55 7.97 7.37 1j1wB1 TRP 364 HA -0.00 0.10 0.12 -0.75 4.62 4.08 1j1wB1 TRP 364 HB2 -0.00 0.04 0.01 -0.04 3.23 3.24 1j1wB1 TRP 364 HB3 -0.00 0.04 -0.12 -0.04 3.23 3.11 1j1wB1 TRP 364 HD1 -0.00 0.03 0.05 -0.04 7.22 7.25 1j1wB1 TRP 364 HE1 -0.00 0.01 -0.01 -0.04 10.20 10.16 1j1wB1 TRP 364 HE3 -0.03 0.01 -0.45 -0.04 7.59 7.08 1j1wB1 TRP 364 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.38 1j1wB1 TRP 364 HZ3 -0.04 0.05 0.07 -0.04 7.13 7.17 1j1wB1 TRP 364 HH2 -0.03 0.02 -0.01 -0.04 7.19 7.13 1j1wB1 GLY 365 H 0.32 0.42 0.22 -0.55 8.43 8.85 1j1wB1 GLY 365 HA2 0.11 0.22 0.69 -0.51 4.01 4.52 1j1wB1 GLY 365 HA3 0.21 0.03 0.35 -0.51 4.01 4.09 1j1wB1 PRO 366 HA -0.00 0.08 0.36 -0.51 4.44 4.36 1j1wB1 PRO 366 HB2 -0.01 0.01 0.05 -0.04 2.28 2.28 1j1wB1 PRO 366 HB3 -0.04 0.05 0.08 -0.04 2.02 2.07 1j1wB1 PRO 366 HG2 -0.05 0.07 0.11 -0.04 2.03 2.11 1j1wB1 PRO 366 HG3 -0.07 0.07 0.08 -0.04 2.03 2.08 1j1wB1 PRO 366 HD2 -0.06 0.06 0.17 -0.04 3.68 3.82 1j1wB1 PRO 366 HD3 -0.03 0.20 0.13 -0.04 3.65 3.91 1j1wB1 ASP 367 H 0.06 0.06 -0.16 -0.55 8.40 7.81 1j1wB1 ASP 367 HA 0.05 0.10 0.39 -0.75 4.63 4.41 1j1wB1 ASP 367 HB2 0.10 0.04 0.01 -0.04 2.71 2.82 1j1wB1 ASP 367 HB3 0.07 0.06 0.09 -0.04 2.70 2.87 1j1wB1 GLY 368 H 0.19 -0.28 0.06 -0.55 8.43 7.85 1j1wB1 GLY 368 HA2 0.12 0.04 0.19 -0.51 4.01 3.85 1j1wB1 GLY 368 HA3 0.07 0.12 0.47 -0.51 4.01 4.17 1j1wB1 LYS 369 H 0.23 -0.14 0.19 -0.55 8.42 8.14 1j1wB1 LYS 369 HA 0.32 0.24 0.94 -0.75 4.32 5.07 1j1wB1 LYS 369 HB2 -0.15 0.06 -0.00 -0.04 1.87 1.74 1j1wB1 LYS 369 HB3 -0.08 0.04 0.12 -0.04 1.79 1.83 1j1wB1 LYS 369 HG2 0.09 0.10 -0.23 -0.04 1.46 1.38 1j1wB1 LYS 369 HG3 0.10 -0.15 -0.17 -0.04 1.46 1.20 1j1wB1 LYS 369 HD2 0.01 0.03 -0.02 -0.04 1.69 1.68 1j1wB1 LYS 369 HD3 0.05 0.00 -0.06 -0.04 1.68 1.63 1j1wB1 LYS 369 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 1j1wB1 LYS 369 HE3 0.11 -0.07 -0.02 -0.04 2.99 2.97 1j1wB1 LEU 370 H -0.36 0.14 0.11 -0.55 8.37 7.72 1j1wB1 LEU 370 HA -0.50 0.06 0.23 -0.75 4.35 3.39 1j1wB1 LEU 370 HB2 -0.47 0.02 0.01 -0.04 1.64 1.15 1j1wB1 LEU 370 HB3 -0.53 0.09 -0.11 -0.04 1.64 1.05 1j1wB1 LEU 370 HG -1.41 -0.08 -0.02 -0.04 1.64 0.09 1j1wB1 LEU 370 HD13 -0.56 0.04 -0.05 -0.04 0.93 0.31 1j1wB1 LEU 370 HD23 -1.88 0.02 -0.25 -0.04 0.89 -1.27 1j1wB1 HIS 371 H -0.19 0.23 0.20 -0.55 8.41 8.10 1j1wB1 HIS 371 HA -0.10 0.12 0.72 -0.75 4.63 4.61 1j1wB1 HIS 371 HB2 -0.05 0.02 0.02 -0.04 3.26 3.22 1j1wB1 HIS 371 HB3 -0.04 0.06 0.15 -0.04 3.20 3.32 1j1wB1 HIS 371 HD2 -0.00 -0.03 -0.01 -0.04 6.97 6.88 1j1wB1 HIS 371 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 1j1wB1 ASP 372 H 0.03 0.12 0.22 -0.55 8.40 8.23 1j1wB1 ASP 372 HA -0.05 0.31 0.63 -0.75 4.63 4.77 1j1wB1 ASP 372 HB2 0.03 0.07 0.09 -0.04 2.71 2.87 1j1wB1 ASP 372 HB3 0.04 -0.09 0.16 -0.04 2.70 2.77 1j1wB1 THR 373 H 0.02 0.26 0.33 -0.55 8.28 8.35 1j1wB1 THR 373 HA 0.03 0.20 1.01 -0.75 4.39 4.87 1j1wB1 THR 373 HB 0.01 0.06 -0.21 -0.04 4.32 4.13 1j1wB1 THR 373 HG23 0.03 0.02 -0.20 -0.04 1.22 1.02 1j1wB1 LYS 374 H -0.01 0.63 0.14 -0.55 8.42 8.63 1j1wB1 LYS 374 HA -0.45 0.22 0.79 -0.75 4.32 4.12 1j1wB1 LYS 374 HB2 0.02 0.06 -0.06 -0.04 1.87 1.86 1j1wB1 LYS 374 HB3 -0.03 -0.08 0.22 -0.04 1.79 1.86 1j1wB1 LYS 374 HG2 -0.15 -0.11 -0.19 -0.04 1.46 0.97 1j1wB1 LYS 374 HG3 -0.48 0.06 -0.12 -0.04 1.46 0.88 1j1wB1 LYS 374 HD2 0.10 0.04 -0.06 -0.04 1.69 1.73 1j1wB1 LYS 374 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 1j1wB1 LYS 374 HE2 0.04 0.04 -0.04 -0.04 2.99 2.99 1j1wB1 LYS 374 HE3 0.05 -0.12 -0.09 -0.04 2.99 2.78 1j1wB1 ALA 375 H -0.08 0.58 0.11 -0.55 8.40 8.46 1j1wB1 ALA 375 HA 0.16 0.04 0.51 -0.75 4.34 4.30 1j1wB1 ALA 375 HB3 0.08 -0.01 -0.02 -0.04 1.41 1.42 1j1wB1 VAL 376 H 0.07 0.77 0.42 -0.55 8.24 8.96 1j1wB1 VAL 376 HA 0.18 0.20 0.95 -0.75 4.13 4.71 1j1wB1 VAL 376 HB 0.11 -0.12 0.28 -0.04 2.12 2.35 1j1wB1 VAL 376 HG13 0.38 -0.02 -0.13 -0.04 0.97 1.16 1j1wB1 VAL 376 HG23 0.05 0.07 -0.01 -0.04 0.95 1.02 1j1wB1 ILE 377 H 0.20 0.60 0.16 -0.55 8.25 8.66 1j1wB1 ILE 377 HA 0.16 0.14 0.80 -0.75 4.18 4.53 1j1wB1 ILE 377 HB 0.13 0.08 0.09 -0.04 1.89 2.14 1j1wB1 ILE 377 HG12 0.14 0.14 0.02 -0.04 1.49 1.75 1j1wB1 ILE 377 HG13 0.11 0.01 -0.32 -0.04 1.21 0.97 1j1wB1 ILE 377 HG23 0.17 -0.02 -0.09 -0.04 0.93 0.96 1j1wB1 ILE 377 HD13 0.11 -0.01 -0.09 -0.04 0.88 0.85 1j1wB1 PRO 378 HA -0.36 0.05 0.45 -0.51 4.44 4.07 1j1wB1 PRO 378 HB2 0.06 -0.14 0.08 -0.04 2.28 2.24 1j1wB1 PRO 378 HB3 -0.07 0.03 0.05 -0.04 2.02 1.99 1j1wB1 PRO 378 HG2 0.13 0.00 -0.01 -0.04 2.03 2.11 1j1wB1 PRO 378 HG3 0.17 0.11 -0.01 -0.04 2.03 2.26 1j1wB1 PRO 378 HD2 0.14 0.04 0.10 -0.04 3.68 3.92 1j1wB1 PRO 378 HD3 0.17 0.37 -0.55 -0.04 3.65 3.60 1j1wB1 ASP 379 H 0.09 0.02 -0.16 -0.55 8.40 7.81 1j1wB1 ASP 379 HA 0.04 0.09 0.57 -0.75 4.63 4.58 1j1wB1 ASP 379 HB2 0.19 0.07 0.12 -0.04 2.71 3.05 1j1wB1 ASP 379 HB3 0.11 -0.00 0.04 -0.04 2.70 2.80 1j1wB1 ARG 380 H 0.05 -0.16 0.22 -0.55 8.46 8.02 1j1wB1 ARG 380 HA -0.01 0.35 0.99 -0.75 4.34 4.92 1j1wB1 ARG 380 HB2 -0.19 -0.15 0.01 -0.04 1.90 1.53 1j1wB1 ARG 380 HB3 -0.83 0.01 -0.03 -0.04 1.80 0.91 1j1wB1 ARG 380 HG2 0.21 -0.03 0.05 -0.04 1.67 1.86 1j1wB1 ARG 380 HG3 0.11 0.25 -0.13 -0.04 1.67 1.86 1j1wB1 ARG 380 HD2 -0.29 -0.06 -0.02 -0.04 3.22 2.81 1j1wB1 ARG 380 HD3 -0.09 0.18 0.02 -0.04 3.22 3.29 1j1wB1 CYS 381 H -0.07 -0.09 0.16 -0.55 8.50 7.95 1j1wB1 CYS 381 HA -0.05 0.14 0.40 -0.75 4.58 4.31 1j1wB1 CYS 381 HB2 -0.82 -0.04 0.11 -0.04 2.97 2.18 1j1wB1 CYS 381 HB3 -1.18 0.08 0.05 -0.04 2.97 1.88 1j1wB1 TYR 382 H -0.16 0.02 -0.25 -0.55 8.29 7.35 1j1wB1 TYR 382 HA 0.09 0.24 0.88 -0.75 4.56 5.01 1j1wB1 TYR 382 HB2 0.39 0.05 -0.09 -0.04 3.06 3.37 1j1wB1 TYR 382 HB3 0.17 0.09 0.04 -0.04 2.98 3.24 1j1wB1 TYR 382 HD2 0.09 0.11 -0.12 -0.04 7.15 7.19 1j1wB1 TYR 382 HE2 -0.03 0.03 -0.03 -0.04 6.85 6.78 1j1wB1 ALA 383 H 0.02 0.04 -0.34 -0.55 8.40 7.58 1j1wB1 ALA 383 HA 0.18 0.12 0.39 -0.75 4.34 4.28 1j1wB1 ALA 383 HB3 -0.09 0.06 0.03 -0.04 1.41 1.37 1j1wB1 GLY 384 H -0.07 0.17 -0.16 -0.55 8.43 7.83 1j1wB1 GLY 384 HA2 -0.08 0.13 0.28 -0.51 4.01 3.83 1j1wB1 GLY 384 HA3 -0.02 0.05 0.22 -0.51 4.01 3.74 1j1wB1 VAL 385 H 0.07 0.04 -0.35 -0.55 8.24 7.46 1j1wB1 VAL 385 HA 0.06 0.08 0.24 -0.75 4.13 3.75 1j1wB1 VAL 385 HB -0.03 0.09 -0.03 -0.04 2.12 2.11 1j1wB1 VAL 385 HG13 0.10 0.02 -0.13 -0.04 0.97 0.92 1j1wB1 VAL 385 HG23 0.31 0.02 -0.03 -0.04 0.95 1.21 1j1wB1 TYR 386 H 0.06 0.35 -0.46 -0.55 8.29 7.68 1j1wB1 TYR 386 HA 0.02 0.10 0.52 -0.75 4.56 4.44 1j1wB1 TYR 386 HB2 0.00 0.12 0.08 -0.04 3.06 3.22 1j1wB1 TYR 386 HB3 -0.02 0.01 -0.07 -0.04 2.98 2.86 1j1wB1 TYR 386 HD2 -0.02 0.03 -0.05 -0.04 7.15 7.07 1j1wB1 TYR 386 HE2 -0.26 -0.03 -0.11 -0.04 6.85 6.41 1j1wB1 GLN 387 H 0.08 0.43 -0.01 -0.55 8.47 8.43 1j1wB1 GLN 387 HA 0.08 0.03 0.42 -0.75 4.36 4.14 1j1wB1 GLN 387 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.14 1j1wB1 GLN 387 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 1j1wB1 GLN 387 HG2 0.05 -0.01 -0.01 -0.04 2.40 2.38 1j1wB1 GLN 387 HG3 0.05 0.03 -0.12 -0.04 2.39 2.32 1j1wB1 GLN 387 HE21 0.19 -0.09 0.17 -0.04 6.97 7.19 1j1wB1 GLN 387 HE22 0.12 0.03 0.07 -0.04 7.69 7.87 1j1wB1 VAL 388 H 0.04 0.43 -0.14 -0.55 8.24 8.02 1j1wB1 VAL 388 HA 0.02 0.06 0.27 -0.75 4.13 3.73 1j1wB1 VAL 388 HB 0.04 0.05 0.04 -0.04 2.12 2.21 1j1wB1 VAL 388 HG13 0.03 0.01 -0.34 -0.04 0.97 0.63 1j1wB1 VAL 388 HG23 0.01 0.01 -0.05 -0.04 0.95 0.87 1j1wB1 VAL 389 H 0.07 0.33 -0.21 -0.55 8.24 7.87 1j1wB1 VAL 389 HA 0.07 0.06 0.32 -0.75 4.13 3.83 1j1wB1 VAL 389 HB 0.11 0.04 0.10 -0.04 2.12 2.33 1j1wB1 VAL 389 HG13 0.15 0.00 -0.14 -0.04 0.97 0.93 1j1wB1 VAL 389 HG23 0.06 0.01 0.04 -0.04 0.95 1.02 1j1wB1 ILE 390 H 0.05 0.46 -0.38 -0.55 8.25 7.82 1j1wB1 ILE 390 HA -0.14 0.04 0.49 -0.75 4.18 3.81 1j1wB1 ILE 390 HB 0.08 0.02 0.17 -0.04 1.89 2.11 1j1wB1 ILE 390 HG12 0.16 -0.01 -0.06 -0.04 1.49 1.54 1j1wB1 ILE 390 HG13 0.11 0.21 -0.01 -0.04 1.21 1.47 1j1wB1 ILE 390 HG23 0.17 -0.02 -0.24 -0.04 0.93 0.81 1j1wB1 ILE 390 HD13 0.10 -0.05 -0.20 -0.04 0.88 0.70 1j1wB1 GLU 391 H -0.00 0.77 -0.02 -0.55 8.60 8.80 1j1wB1 GLU 391 HA -0.01 0.07 0.47 -0.75 4.29 4.06 1j1wB1 GLU 391 HB2 0.01 0.06 0.08 -0.04 2.09 2.20 1j1wB1 GLU 391 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1j1wB1 GLU 391 HG2 0.05 -0.03 -0.00 -0.04 2.34 2.32 1j1wB1 GLU 391 HG3 0.04 -0.10 -0.02 -0.04 2.34 2.22 1j1wB1 ASP 392 H -0.12 0.19 -0.73 -0.55 8.40 7.18 1j1wB1 ASP 392 HA -0.02 0.09 0.55 -0.75 4.63 4.49 1j1wB1 ASP 392 HB2 -0.01 -0.01 -0.06 -0.04 2.71 2.59 1j1wB1 ASP 392 HB3 -0.11 0.11 0.10 -0.04 2.70 2.77 1j1wB1 CYS 393 H -0.49 0.36 -0.07 -0.55 8.50 7.75 1j1wB1 CYS 393 HA -0.64 0.20 0.25 -0.75 4.58 3.65 1j1wB1 CYS 393 HB2 -1.82 0.11 0.15 -0.04 2.97 1.38 1j1wB1 CYS 393 HB3 -2.85 -0.05 -0.12 -0.04 2.97 -0.10 1j1wB1 LYS 394 H -0.31 0.40 -0.13 -0.55 8.42 7.83 1j1wB1 LYS 394 HA 0.18 0.01 0.13 -0.75 4.32 3.89 1j1wB1 LYS 394 HB2 0.12 0.02 0.18 -0.04 1.87 2.14 1j1wB1 LYS 394 HB3 0.33 -0.00 0.08 -0.04 1.79 2.16 1j1wB1 LYS 394 HG2 -0.02 0.21 0.09 -0.04 1.46 1.70 1j1wB1 LYS 394 HG3 -0.00 0.05 -0.20 -0.04 1.46 1.27 1j1wB1 LYS 394 HD2 0.06 -0.09 -0.04 -0.04 1.69 1.59 1j1wB1 LYS 394 HD3 0.07 0.04 0.00 -0.04 1.68 1.75 1j1wB1 LYS 394 HE2 0.23 -0.10 -0.01 -0.04 2.99 3.07 1j1wB1 LYS 394 HE3 0.23 -0.02 -0.09 -0.04 2.99 3.07 1j1wB1 GLN 395 H -0.13 0.20 -1.17 -0.55 8.47 6.83 1j1wB1 GLN 395 HA -0.11 0.13 0.88 -0.75 4.36 4.50 1j1wB1 GLN 395 HB2 -0.07 -0.03 -0.09 -0.04 2.15 1.92 1j1wB1 GLN 395 HB3 -0.07 0.18 0.03 -0.04 2.02 2.12 1j1wB1 GLN 395 HG2 -0.36 0.01 0.10 -0.04 2.40 2.11 1j1wB1 GLN 395 HG3 -0.18 -0.06 0.14 -0.04 2.39 2.25 1j1wB1 GLN 395 HE21 -0.02 -0.08 0.01 -0.04 6.97 6.84 1j1wB1 GLN 395 HE22 -0.07 -0.02 0.03 -0.04 7.69 7.60 1j1wB1 HIS 396 H -0.09 0.10 0.04 -0.55 8.41 7.91 1j1wB1 HIS 396 HA -0.07 0.02 0.56 -0.75 4.63 4.38 1j1wB1 HIS 396 HB2 -0.17 0.16 -0.08 -0.04 3.26 3.13 1j1wB1 HIS 396 HB3 -0.13 -0.02 0.08 -0.04 3.20 3.09 1j1wB1 HIS 396 HD2 -0.07 -0.06 -0.12 -0.04 6.97 6.67 1j1wB1 HIS 396 HE1 -0.03 -0.09 0.03 -0.04 7.75 7.62 1j1wB1 GLY 397 H -0.09 0.42 0.27 -0.55 8.43 8.48 1j1wB1 GLY 397 HA2 0.04 -0.06 0.43 -0.51 4.01 3.92 1j1wB1 GLY 397 HA3 -0.01 0.10 0.52 -0.51 4.01 4.12 1j1wB1 ALA 398 H 0.12 -0.02 0.19 -0.55 8.40 8.14 1j1wB1 ALA 398 HA -0.28 -0.06 0.39 -0.75 4.34 3.64 1j1wB1 ALA 398 HB3 0.29 0.04 0.10 -0.04 1.41 1.80 1j1wB1 PHE 399 H 0.00 0.00 0.15 -0.55 8.34 7.94 1j1wB1 PHE 399 HA 0.00 0.12 0.44 -0.75 4.62 4.43 1j1wB1 PHE 399 HB2 0.06 0.05 -0.13 -0.04 3.15 3.09 1j1wB1 PHE 399 HB3 0.03 -0.00 0.01 -0.04 3.06 3.06 1j1wB1 PHE 399 HD2 0.05 0.02 0.03 -0.04 7.28 7.34 1j1wB1 PHE 399 HE2 0.04 -0.03 -0.02 -0.04 7.38 7.32 1j1wB1 PHE 399 HZ -0.03 -0.06 -0.02 -0.04 7.32 7.17 1j1wB1 ASP 400 H 0.12 0.14 0.15 -0.55 8.40 8.26 1j1wB1 ASP 400 HA 0.05 0.30 0.91 -0.75 4.63 5.14 1j1wB1 ASP 400 HB2 0.03 0.09 0.12 -0.04 2.71 2.91 1j1wB1 ASP 400 HB3 0.03 -0.13 0.23 -0.04 2.70 2.79 1j1wB1 PRO 401 HA 0.06 0.07 0.35 -0.51 4.44 4.41 1j1wB1 PRO 401 HB2 -0.13 0.01 0.04 -0.04 2.28 2.15 1j1wB1 PRO 401 HB3 -0.02 0.15 0.11 -0.04 2.02 2.22 1j1wB1 PRO 401 HG2 -0.53 0.11 0.10 -0.04 2.03 1.66 1j1wB1 PRO 401 HG3 -0.13 0.20 0.13 -0.04 2.03 2.18 1j1wB1 PRO 401 HD2 -0.06 0.03 0.22 -0.04 3.68 3.83 1j1wB1 PRO 401 HD3 0.03 0.43 0.29 -0.04 3.65 4.35 1j1wB1 THR 402 H -0.01 -0.10 -0.64 -0.55 8.28 6.98 1j1wB1 THR 402 HA -0.01 0.20 0.63 -0.75 4.39 4.45 1j1wB1 THR 402 HB -0.02 0.02 0.13 -0.04 4.32 4.41 1j1wB1 THR 402 HG23 -0.04 0.03 0.04 -0.04 1.22 1.20 1j1wB1 THR 403 H 0.02 0.56 0.04 -0.55 8.28 8.35 1j1wB1 THR 403 HA 0.00 0.24 1.10 -0.75 4.39 4.97 1j1wB1 THR 403 HB 0.00 0.04 -0.00 -0.04 4.32 4.32 1j1wB1 THR 403 HG23 -0.00 -0.03 -0.13 -0.04 1.22 1.01 1j1wB1 MET 404 H 0.04 0.38 0.16 -0.55 8.47 8.51 1j1wB1 MET 404 HA 0.02 0.17 0.35 -0.75 4.52 4.31 1j1wB1 MET 404 HB2 0.04 -0.09 -0.07 -0.04 2.15 1.98 1j1wB1 MET 404 HB3 0.13 -0.17 -0.00 -0.04 2.03 1.94 1j1wB1 MET 404 HG2 0.06 0.13 -0.23 -0.04 2.63 2.54 1j1wB1 MET 404 HG3 0.03 0.15 -0.25 -0.04 2.56 2.44 1j1wB1 MET 404 HE3 -0.18 -0.01 -0.19 -0.04 2.10 1.68 1j1wB1 GLY 405 H -0.03 0.10 0.07 -0.55 8.43 8.03 1j1wB1 GLY 405 HA2 -0.03 0.22 0.43 -0.51 4.01 4.12 1j1wB1 GLY 405 HA3 -0.06 0.03 0.02 -0.51 4.01 3.50 1j1wB1 SER 406 H -0.07 0.17 0.05 -0.55 8.46 8.05 1j1wB1 SER 406 HA -0.09 0.17 0.71 -0.75 4.49 4.53 1j1wB1 SER 406 HB2 -0.04 -0.04 -0.04 -0.04 3.95 3.79 1j1wB1 SER 406 HB3 -0.04 -0.09 -0.10 -0.04 3.93 3.66 1j1wB1 VAL 407 H -0.13 0.18 -0.06 -0.55 8.24 7.68 1j1wB1 VAL 407 HA -0.13 0.32 0.89 -0.75 4.13 4.45 1j1wB1 VAL 407 HB -0.45 -0.10 0.16 -0.04 2.12 1.69 1j1wB1 VAL 407 HG13 -0.05 0.09 -0.01 -0.04 0.97 0.96 1j1wB1 VAL 407 HG23 -0.87 0.00 -0.23 -0.04 0.95 -0.18 1j1wB1 PRO 408 HA -0.04 0.10 0.45 -0.51 4.44 4.44 1j1wB1 PRO 408 HB2 -0.05 -0.09 0.06 -0.04 2.28 2.16 1j1wB1 PRO 408 HB3 -0.04 0.19 0.23 -0.04 2.02 2.36 1j1wB1 PRO 408 HG2 -0.03 0.07 -0.04 -0.04 2.03 1.99 1j1wB1 PRO 408 HG3 -0.03 0.01 -0.04 -0.04 2.03 1.92 1j1wB1 PRO 408 HD2 -0.04 0.04 -0.14 -0.04 3.68 3.50 1j1wB1 PRO 408 HD3 -0.06 0.18 -0.48 -0.04 3.65 3.26 1j1wB1 ASN 409 H -0.06 0.38 0.14 -0.55 8.53 8.45 1j1wB1 ASN 409 HA -0.11 0.34 0.61 -0.75 4.76 4.84 1j1wB1 ASN 409 HB2 -0.12 0.22 -0.06 -0.04 2.88 2.88 1j1wB1 ASN 409 HB3 -0.09 -0.08 0.00 -0.04 2.79 2.59 1j1wB1 ASN 409 HD21 -0.29 -0.24 -0.23 -0.04 7.03 6.23 1j1wB1 ASN 409 HD22 -0.34 0.06 -0.09 -0.04 7.74 7.33 1j1wB1 VAL 410 H -0.11 0.29 0.00 -0.55 8.24 7.87 1j1wB1 VAL 410 HA -0.03 0.33 0.86 -0.75 4.13 4.54 1j1wB1 VAL 410 HB -0.18 -0.09 0.11 -0.04 2.12 1.92 1j1wB1 VAL 410 HG13 -0.07 0.01 -0.22 -0.04 0.97 0.65 1j1wB1 VAL 410 HG23 -0.09 0.03 -0.05 -0.04 0.95 0.81 1j1wB1 GLY 411 H -0.02 0.30 0.02 -0.55 8.43 8.18 1j1wB1 GLY 411 HA2 0.12 0.31 0.90 -0.51 4.01 4.83 1j1wB1 GLY 411 HA3 -0.09 -0.05 0.24 -0.51 4.01 3.59 1j1wB1 LEU 412 H -0.41 0.42 0.19 -0.55 8.37 8.03 1j1wB1 LEU 412 HA -0.47 0.11 0.63 -0.75 4.35 3.86 1j1wB1 LEU 412 HB2 -2.88 0.11 -0.01 -0.04 1.64 -1.18 1j1wB1 LEU 412 HB3 -1.02 -0.20 0.07 -0.04 1.64 0.45 1j1wB1 LEU 412 HG -0.47 -0.01 -0.32 -0.04 1.64 0.80 1j1wB1 LEU 412 HD13 -0.36 -0.02 -0.28 -0.04 0.93 0.22 1j1wB1 LEU 412 HD23 -0.72 -0.03 -0.11 -0.04 0.89 -0.01 1j1wB1 MET 413 H -0.23 -0.01 0.21 -0.55 8.47 7.89 1j1wB1 MET 413 HA -0.28 0.04 0.58 -0.75 4.52 4.10 1j1wB1 MET 413 HB2 -0.28 0.00 0.01 -0.04 2.15 1.85 1j1wB1 MET 413 HB3 -0.34 0.02 -0.16 -0.04 2.03 1.52 1j1wB1 MET 413 HG2 -0.17 -0.13 0.01 -0.04 2.63 2.30 1j1wB1 MET 413 HG3 -0.15 0.31 0.02 -0.04 2.56 2.70 1j1wB1 MET 413 HE3 -0.10 0.04 -0.23 -0.04 2.10 1.76 1j1wB1 ALA 414 H -0.14 -0.06 0.09 -0.55 8.40 7.75 1j1wB1 ALA 414 HA -0.08 0.22 0.44 -0.75 4.34 4.16 1j1wB1 ALA 414 HB3 -0.06 -0.02 -0.08 -0.04 1.41 1.22 1j1wB1 GLN 415 H -0.04 0.26 0.27 -0.55 8.47 8.41 1j1wB1 GLN 415 HA -0.02 0.11 0.36 -0.75 4.36 4.06 1j1wB1 GLN 415 HB2 -0.04 0.06 -0.03 -0.04 2.15 2.10 1j1wB1 GLN 415 HB3 -0.02 0.01 0.18 -0.04 2.02 2.15 1j1wB1 GLN 415 HG2 -0.02 0.11 0.04 -0.04 2.40 2.49 1j1wB1 GLN 415 HG3 -0.03 -0.08 -0.17 -0.04 2.39 2.08 1j1wB1 GLN 415 HE21 -0.00 -0.06 -0.03 -0.04 6.97 6.83 1j1wB1 GLN 415 HE22 -0.01 -0.01 -0.09 -0.04 7.69 7.54 1j1wB1 LYS 416 H -0.03 0.21 0.04 -0.55 8.42 8.09 1j1wB1 LYS 416 HA 0.02 -0.03 0.24 -0.75 4.32 3.79 1j1wB1 LYS 416 HB2 -0.00 0.11 -0.14 -0.04 1.87 1.79 1j1wB1 LYS 416 HB3 0.01 -0.09 0.05 -0.04 1.79 1.72 1j1wB1 LYS 416 HG2 0.04 -0.01 0.00 -0.04 1.46 1.45 1j1wB1 LYS 416 HG3 0.03 0.10 0.04 -0.04 1.46 1.58 1j1wB1 LYS 416 HD2 0.00 -0.03 -0.16 -0.04 1.69 1.46 1j1wB1 LYS 416 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.52 1j1wB1 LYS 416 HE2 0.01 0.09 -0.31 -0.04 2.99 2.74 1j1wB1 LYS 416 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.86 1j1wB1 ALA 417 H -0.10 0.89 -0.27 -0.55 8.40 8.38 1j1wB1 ALA 417 HA -0.08 0.07 0.39 -0.75 4.34 3.97 1j1wB1 ALA 417 HB3 -0.18 0.00 -0.18 -0.04 1.41 1.01 1j1wB1 GLU 418 H -0.06 0.29 0.08 -0.55 8.60 8.37 1j1wB1 GLU 418 HA -0.11 -0.00 0.18 -0.75 4.29 3.61 1j1wB1 GLU 418 HB2 -0.12 0.08 -0.00 -0.04 2.09 2.01 1j1wB1 GLU 418 HB3 -0.17 -0.18 0.16 -0.04 1.99 1.75 1j1wB1 GLU 418 HG2 -0.01 0.07 -0.08 -0.04 2.34 2.27 1j1wB1 GLU 418 HG3 -0.12 0.05 -0.36 -0.04 2.34 1.86 1j1wB1 GLU 419 H -0.12 0.01 0.13 -0.55 8.60 8.07 1j1wB1 GLU 419 HA -0.18 0.05 0.31 -0.75 4.29 3.71 1j1wB1 GLU 419 HB2 -0.02 -0.04 0.12 -0.04 2.09 2.10 1j1wB1 GLU 419 HB3 -0.11 0.02 -0.03 -0.04 1.99 1.83 1j1wB1 GLU 419 HG2 -0.18 -0.00 0.01 -0.04 2.34 2.13 1j1wB1 GLU 419 HG3 -0.17 0.02 0.06 -0.04 2.34 2.21 1j1wB1 TYR 420 H 0.22 0.15 -0.32 -0.55 8.29 7.79 1j1wB1 TYR 420 HA -0.03 -0.09 0.29 -0.75 4.56 3.98 1j1wB1 TYR 420 HB2 -0.10 0.25 -0.08 -0.04 3.06 3.09 1j1wB1 TYR 420 HB3 -0.05 0.06 0.02 -0.04 2.98 2.97 1j1wB1 TYR 420 HD2 -0.08 -0.05 -0.03 -0.04 7.15 6.95 1j1wB1 TYR 420 HE2 -0.08 -0.05 -0.07 -0.04 6.85 6.60 1j1wB1 GLY 421 H -0.12 0.33 -0.87 -0.55 8.43 7.23 1j1wB1 GLY 421 HA2 -0.06 0.08 0.81 -0.51 4.01 4.33 1j1wB1 GLY 421 HA3 -0.04 0.18 0.38 -0.51 4.01 4.02 1j1wB1 SER 422 H -0.64 0.29 0.17 -0.55 8.46 7.73 1j1wB1 SER 422 HA -0.17 0.35 0.93 -0.75 4.49 4.86 1j1wB1 SER 422 HB2 -0.22 0.00 0.01 -0.04 3.95 3.70 1j1wB1 SER 422 HB3 -0.23 -0.07 -0.04 -0.04 3.93 3.54 1j1wB1 HIS 423 H -0.99 0.13 0.04 -0.55 8.41 7.05 1j1wB1 HIS 423 HA -0.10 -0.05 0.40 -0.75 4.63 4.12 1j1wB1 HIS 423 HB2 -0.06 0.10 0.09 -0.04 3.26 3.35 1j1wB1 HIS 423 HB3 -0.08 0.03 0.05 -0.04 3.20 3.16 1j1wB1 HIS 423 HD2 -0.10 -0.24 0.07 -0.04 6.97 6.65 1j1wB1 HIS 423 HE1 -0.17 0.12 0.05 -0.04 7.75 7.71 1j1wB1 ASP 424 H 0.02 0.16 -0.18 -0.55 8.40 7.85 1j1wB1 ASP 424 HA -0.05 0.13 0.46 -0.75 4.63 4.42 1j1wB1 ASP 424 HB2 0.04 0.04 0.16 -0.04 2.71 2.91 1j1wB1 ASP 424 HB3 0.03 0.01 0.08 -0.04 2.70 2.78 1j1wB1 LYS 425 H -0.10 0.41 -0.81 -0.55 8.42 7.37 1j1wB1 LYS 425 HA 0.26 0.16 0.68 -0.75 4.32 4.67 1j1wB1 LYS 425 HB2 0.03 0.09 0.11 -0.04 1.87 2.06 1j1wB1 LYS 425 HB3 0.25 -0.15 0.23 -0.04 1.79 2.07 1j1wB1 LYS 425 HG2 0.27 -0.03 -0.04 -0.04 1.46 1.62 1j1wB1 LYS 425 HG3 0.14 0.07 -0.50 -0.04 1.46 1.13 1j1wB1 LYS 425 HD2 0.09 -0.06 -0.08 -0.04 1.69 1.60 1j1wB1 LYS 425 HD3 0.09 -0.01 -0.09 -0.04 1.68 1.63 1j1wB1 LYS 425 HE2 0.02 -0.06 -0.12 -0.04 2.99 2.79 1j1wB1 LYS 425 HE3 -0.01 0.01 0.07 -0.04 2.99 3.01 1j1wB1 THR 426 H -0.41 0.49 0.03 -0.55 8.28 7.85 1j1wB1 THR 426 HA 0.08 0.30 1.13 -0.75 4.39 5.14 1j1wB1 THR 426 HB -0.10 0.07 0.18 -0.04 4.32 4.43 1j1wB1 THR 426 HG23 0.06 -0.06 -0.21 -0.04 1.22 0.97 1j1wB1 PHE 427 H 0.48 0.63 0.29 -0.55 8.34 9.18 1j1wB1 PHE 427 HA 0.12 0.21 0.93 -0.75 4.62 5.13 1j1wB1 PHE 427 HB2 0.14 -0.09 -0.12 -0.04 3.15 3.04 1j1wB1 PHE 427 HB3 0.07 0.06 -0.08 -0.04 3.06 3.06 1j1wB1 PHE 427 HD2 0.30 0.01 -0.17 -0.04 7.28 7.39 1j1wB1 PHE 427 HE2 0.23 0.10 -0.13 -0.04 7.38 7.53 1j1wB1 PHE 427 HZ 0.10 0.12 -0.13 -0.04 7.32 7.38 1j1wB1 GLN 428 H 0.18 0.23 0.10 -0.55 8.47 8.44 1j1wB1 GLN 428 HA 0.15 0.26 0.80 -0.75 4.36 4.81 1j1wB1 GLN 428 HB2 0.09 -0.03 0.04 -0.04 2.15 2.21 1j1wB1 GLN 428 HB3 0.09 -0.00 0.14 -0.04 2.02 2.21 1j1wB1 GLN 428 HG2 0.07 0.01 -0.17 -0.04 2.40 2.27 1j1wB1 GLN 428 HG3 0.08 0.17 -0.05 -0.04 2.39 2.55 1j1wB1 GLN 428 HE21 0.05 -0.06 0.01 -0.04 6.97 6.93 1j1wB1 GLN 428 HE22 0.06 0.20 0.07 -0.04 7.69 7.97 1j1wB1 ILE 429 H 0.13 0.64 0.09 -0.55 8.25 8.56 1j1wB1 ILE 429 HA 0.05 0.10 0.24 -0.75 4.18 3.81 1j1wB1 ILE 429 HB 0.06 -0.07 -0.04 -0.04 1.89 1.80 1j1wB1 ILE 429 HG12 0.15 0.14 -0.13 -0.04 1.49 1.60 1j1wB1 ILE 429 HG13 0.07 -0.13 -0.17 -0.04 1.21 0.94 1j1wB1 ILE 429 HG23 0.01 -0.08 -0.46 -0.04 0.93 0.35 1j1wB1 ILE 429 HD13 -0.00 0.01 -0.20 -0.04 0.88 0.65 1j1wB1 PRO 430 HA 0.02 0.14 0.56 -0.51 4.44 4.65 1j1wB1 PRO 430 HB2 -0.01 -0.00 -0.08 -0.04 2.28 2.14 1j1wB1 PRO 430 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1j1wB1 PRO 430 HG2 -0.04 0.02 -0.02 -0.04 2.03 1.95 1j1wB1 PRO 430 HG3 0.02 0.14 0.03 -0.04 2.03 2.18 1j1wB1 PRO 430 HD2 -0.03 0.07 0.08 -0.04 3.68 3.76 1j1wB1 PRO 430 HD3 -0.00 0.10 0.10 -0.04 3.65 3.81 1j1wB1 ALA 431 H -0.00 0.22 -0.19 -0.55 8.40 7.89 1j1wB1 ALA 431 HA 0.00 0.02 0.36 -0.75 4.34 3.98 1j1wB1 ALA 431 HB3 -0.01 0.06 -0.02 -0.04 1.41 1.40 1j1wB1 ASP 432 H 0.00 0.14 0.16 -0.55 8.40 8.15 1j1wB1 ASP 432 HA 0.00 -0.02 0.44 -0.75 4.63 4.30 1j1wB1 ASP 432 HB2 -0.00 -0.03 0.15 -0.04 2.71 2.79 1j1wB1 ASP 432 HB3 0.00 0.13 0.16 -0.04 2.70 2.94 1j1wB1 GLY 433 H -0.01 0.55 0.29 -0.55 8.43 8.72 1j1wB1 GLY 433 HA2 -0.02 0.02 0.34 -0.51 4.01 3.84 1j1wB1 GLY 433 HA3 -0.04 0.06 0.45 -0.51 4.01 3.97 1j1wB1 VAL 434 H -0.06 0.40 0.16 -0.55 8.24 8.19 1j1wB1 VAL 434 HA -0.03 0.01 0.79 -0.75 4.13 4.15 1j1wB1 VAL 434 HB -0.02 0.02 -0.17 -0.04 2.12 1.91 1j1wB1 VAL 434 HG13 -0.04 0.05 -0.07 -0.04 0.97 0.88 1j1wB1 VAL 434 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.76 1j1wB1 VAL 435 H -0.08 0.56 0.18 -0.55 8.24 8.35 1j1wB1 VAL 435 HA -0.27 0.23 0.92 -0.75 4.13 4.27 1j1wB1 VAL 435 HB -0.42 0.04 0.07 -0.04 2.12 1.77 1j1wB1 VAL 435 HG13 -1.27 -0.00 -0.30 -0.04 0.97 -0.64 1j1wB1 VAL 435 HG23 -0.56 -0.02 -0.19 -0.04 0.95 0.13 1j1wB1 ARG 436 H -0.19 0.80 0.33 -0.55 8.46 8.84 1j1wB1 ARG 436 HA -0.00 0.19 1.03 -0.75 4.34 4.80 1j1wB1 ARG 436 HB2 -0.07 0.02 0.10 -0.04 1.90 1.91 1j1wB1 ARG 436 HB3 -0.02 0.02 -0.06 -0.04 1.80 1.70 1j1wB1 ARG 436 HG2 -0.01 0.03 -0.05 -0.04 1.67 1.60 1j1wB1 ARG 436 HG3 -0.04 -0.07 -0.45 -0.04 1.67 1.07 1j1wB1 ARG 436 HD2 -0.04 0.01 -0.11 -0.04 3.22 3.04 1j1wB1 ARG 436 HD3 -0.02 0.00 -0.08 -0.04 3.22 3.08 1j1wB1 VAL 437 H 0.07 0.46 0.11 -0.55 8.24 8.32 1j1wB1 VAL 437 HA 0.03 0.32 0.94 -0.75 4.13 4.66 1j1wB1 VAL 437 HB 0.13 -0.15 0.14 -0.04 2.12 2.19 1j1wB1 VAL 437 HG13 0.12 0.01 -0.21 -0.04 0.97 0.86 1j1wB1 VAL 437 HG23 0.33 -0.00 -0.18 -0.04 0.95 1.05 1j1wB1 THR 438 H 0.01 0.64 0.37 -0.55 8.28 8.75 1j1wB1 THR 438 HA 0.02 0.17 1.03 -0.75 4.39 4.85 1j1wB1 THR 438 HB 0.00 -0.02 -0.07 -0.04 4.32 4.19 1j1wB1 THR 438 HG23 -0.01 0.03 -0.23 -0.04 1.22 0.97 1j1wB1 ASP 439 H 0.01 0.21 0.18 -0.55 8.40 8.26 1j1wB1 ASP 439 HA 0.02 0.36 1.16 -0.75 4.63 5.42 1j1wB1 ASP 439 HB2 0.02 -0.06 0.28 -0.04 2.71 2.91 1j1wB1 ASP 439 HB3 0.02 0.06 0.07 -0.04 2.70 2.81 1j1wB1 GLU 440 H 0.01 0.11 0.26 -0.55 8.60 8.44 1j1wB1 GLU 440 HA 0.01 0.15 0.42 -0.75 4.29 4.11 1j1wB1 GLU 440 HB2 0.01 -0.07 0.18 -0.04 2.09 2.17 1j1wB1 GLU 440 HB3 0.01 0.07 0.02 -0.04 1.99 2.04 1j1wB1 GLU 440 HG2 0.01 -0.11 0.25 -0.04 2.34 2.45 1j1wB1 GLU 440 HG3 0.01 0.06 0.14 -0.04 2.34 2.50 1j1wB1 SER 441 H 0.01 -0.06 -0.05 -0.55 8.46 7.81 1j1wB1 SER 441 HA 0.00 0.18 0.57 -0.75 4.49 4.50 1j1wB1 SER 441 HB2 0.00 0.08 0.02 -0.04 3.95 4.02 1j1wB1 SER 441 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 1j1wB1 GLY 442 H 0.01 -0.25 -0.08 -0.55 8.43 7.57 1j1wB1 GLY 442 HA2 0.00 0.11 0.19 -0.51 4.01 3.80 1j1wB1 GLY 442 HA3 0.00 0.25 0.79 -0.51 4.01 4.54 1j1wB1 LYS 443 H 0.01 -0.21 0.11 -0.55 8.42 7.78 1j1wB1 LYS 443 HA 0.01 0.14 0.51 -0.75 4.32 4.23 1j1wB1 LYS 443 HB2 0.01 0.01 0.08 -0.04 1.87 1.94 1j1wB1 LYS 443 HB3 0.01 -0.10 0.11 -0.04 1.79 1.76 1j1wB1 LYS 443 HG2 0.01 0.12 -0.28 -0.04 1.46 1.28 1j1wB1 LYS 443 HG3 0.01 0.04 0.02 -0.04 1.46 1.48 1j1wB1 LYS 443 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1j1wB1 LYS 443 HD3 0.01 -0.07 -0.04 -0.04 1.68 1.54 1j1wB1 LYS 443 HE2 0.01 0.10 -0.06 -0.04 2.99 3.00 1j1wB1 LYS 443 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1j1wB1 LEU 444 H 0.01 0.16 0.16 -0.55 8.37 8.16 1j1wB1 LEU 444 HA 0.02 0.09 0.59 -0.75 4.35 4.29 1j1wB1 LEU 444 HB2 0.01 0.03 0.10 -0.04 1.64 1.73 1j1wB1 LEU 444 HB3 0.01 -0.02 0.17 -0.04 1.64 1.77 1j1wB1 LEU 444 HG 0.02 0.00 -0.29 -0.04 1.64 1.34 1j1wB1 LEU 444 HD13 0.01 0.03 -0.03 -0.04 0.93 0.90 1j1wB1 LEU 444 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1j1wB1 LEU 445 H 0.03 0.44 0.41 -0.55 8.37 8.70 1j1wB1 LEU 445 HA 0.03 0.08 0.59 -0.75 4.35 4.29 1j1wB1 LEU 445 HB2 0.05 0.14 0.09 -0.04 1.64 1.87 1j1wB1 LEU 445 HB3 0.05 -0.04 -0.10 -0.04 1.64 1.50 1j1wB1 LEU 445 HG 0.03 0.02 -0.08 -0.04 1.64 1.57 1j1wB1 LEU 445 HD13 0.04 -0.01 -0.16 -0.04 0.93 0.75 1j1wB1 LEU 445 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.77 1j1wB1 LEU 446 H 0.07 0.40 0.27 -0.55 8.37 8.55 1j1wB1 LEU 446 HA 0.07 0.23 0.71 -0.75 4.35 4.61 1j1wB1 LEU 446 HB2 0.17 -0.09 -0.04 -0.04 1.64 1.64 1j1wB1 LEU 446 HB3 0.16 -0.02 0.01 -0.04 1.64 1.75 1j1wB1 LEU 446 HG 0.08 -0.08 -0.59 -0.04 1.64 1.01 1j1wB1 LEU 446 HD13 0.10 -0.01 -0.26 -0.04 0.93 0.73 1j1wB1 LEU 446 HD23 0.06 0.06 -0.17 -0.04 0.89 0.80 1j1wB1 GLU 447 H 0.11 0.25 0.04 -0.55 8.60 8.46 1j1wB1 GLU 447 HA 0.08 0.32 0.76 -0.75 4.29 4.69 1j1wB1 GLU 447 HB2 0.03 0.12 -0.14 -0.04 2.09 2.06 1j1wB1 GLU 447 HB3 0.04 -0.03 -0.07 -0.04 1.99 1.89 1j1wB1 GLU 447 HG2 0.03 -0.06 -0.28 -0.04 2.34 1.98 1j1wB1 GLU 447 HG3 0.01 0.05 -0.09 -0.04 2.34 2.27 1j1wB1 GLN 448 H 0.13 0.49 0.24 -0.55 8.47 8.78 1j1wB1 GLN 448 HA 0.10 0.15 0.92 -0.75 4.36 4.78 1j1wB1 GLN 448 HB2 0.27 -0.06 -0.17 -0.04 2.15 2.15 1j1wB1 GLN 448 HB3 0.34 -0.05 -0.05 -0.04 2.02 2.22 1j1wB1 GLN 448 HG2 0.09 0.10 0.13 -0.04 2.40 2.68 1j1wB1 GLN 448 HG3 0.11 0.01 -0.03 -0.04 2.39 2.44 1j1wB1 GLN 448 HE21 0.05 -0.06 0.10 -0.04 6.97 7.02 1j1wB1 GLN 448 HE22 0.05 0.07 0.16 -0.04 7.69 7.92 1j1wB1 SER 449 H 0.06 0.15 0.17 -0.55 8.46 8.29 1j1wB1 SER 449 HA 0.02 0.05 0.63 -0.75 4.49 4.44 1j1wB1 SER 449 HB2 0.03 0.03 0.16 -0.04 3.95 4.13 1j1wB1 SER 449 HB3 0.03 -0.03 0.14 -0.04 3.93 4.03 1j1wB1 VAL 450 H 0.01 0.61 0.31 -0.55 8.24 8.63 1j1wB1 VAL 450 HA 0.06 0.19 0.86 -0.75 4.13 4.49 1j1wB1 VAL 450 HB 0.05 -0.07 -0.07 -0.04 2.12 1.99 1j1wB1 VAL 450 HG13 0.11 0.05 -0.34 -0.04 0.97 0.75 1j1wB1 VAL 450 HG23 -0.04 -0.02 -0.37 -0.04 0.95 0.49 1j1wB1 GLU 451 H 0.04 0.22 0.11 -0.55 8.60 8.43 1j1wB1 GLU 451 HA 0.02 0.08 0.82 -0.75 4.29 4.45 1j1wB1 GLU 451 HB2 0.02 -0.09 0.03 -0.04 2.09 2.02 1j1wB1 GLU 451 HB3 0.02 0.08 0.00 -0.04 1.99 2.05 1j1wB1 GLU 451 HG2 0.01 0.05 0.08 -0.04 2.34 2.44 1j1wB1 GLU 451 HG3 0.02 0.02 -0.34 -0.04 2.34 1.99 1j1wB1 ALA 452 H 0.02 0.09 -0.05 -0.55 8.40 7.91 1j1wB1 ALA 452 HA 0.03 0.09 0.05 -0.75 4.34 3.75 1j1wB1 ALA 452 HB3 0.02 0.01 -0.02 -0.04 1.41 1.37 1j1wB1 GLY 453 H 0.04 0.62 0.15 -0.55 8.43 8.70 1j1wB1 GLY 453 HA2 0.05 0.07 0.36 -0.51 4.01 3.98 1j1wB1 GLY 453 HA3 0.04 0.07 0.64 -0.51 4.01 4.24 1j1wB1 ASP 454 H 0.05 0.55 -0.33 -0.55 8.40 8.12 1j1wB1 ASP 454 HA 0.04 -0.09 0.53 -0.75 4.63 4.35 1j1wB1 ASP 454 HB2 0.07 0.07 0.14 -0.04 2.71 2.94 1j1wB1 ASP 454 HB3 0.07 0.05 -0.04 -0.04 2.70 2.74 1j1wB1 ILE 455 H 0.02 0.57 0.33 -0.55 8.25 8.62 1j1wB1 ILE 455 HA 0.18 0.36 1.07 -0.75 4.18 5.03 1j1wB1 ILE 455 HB 0.09 -0.25 0.25 -0.04 1.89 1.93 1j1wB1 ILE 455 HG12 0.11 0.17 -0.10 -0.04 1.49 1.64 1j1wB1 ILE 455 HG13 0.06 -0.01 0.03 -0.04 1.21 1.25 1j1wB1 ILE 455 HG23 0.25 0.00 -0.15 -0.04 0.93 0.99 1j1wB1 ILE 455 HD13 0.14 -0.04 -0.00 -0.04 0.88 0.94 1j1wB1 TRP 456 H 0.41 0.75 0.32 -0.55 7.97 8.90 1j1wB1 TRP 456 HA 0.13 0.24 1.14 -0.75 4.62 5.37 1j1wB1 TRP 456 HB2 0.08 -0.07 -0.10 -0.04 3.23 3.10 1j1wB1 TRP 456 HB3 0.17 0.01 0.06 -0.04 3.23 3.43 1j1wB1 TRP 456 HD1 0.05 -0.01 -0.16 -0.04 7.22 7.05 1j1wB1 TRP 456 HE1 0.04 -0.03 -0.15 -0.04 10.20 10.02 1j1wB1 TRP 456 HE3 0.43 -0.12 -0.44 -0.04 7.59 7.41 1j1wB1 TRP 456 HZ2 0.05 -0.05 -0.21 -0.04 7.44 7.19 1j1wB1 TRP 456 HZ3 0.39 0.12 -0.16 -0.04 7.13 7.44 1j1wB1 TRP 456 HH2 0.09 -0.00 -0.19 -0.04 7.19 7.04 1j1wB1 ARG 457 H -0.79 0.56 0.41 -0.55 8.46 8.09 1j1wB1 ARG 457 HA -0.20 0.55 1.04 -0.75 4.34 4.97 1j1wB1 ARG 457 HB2 -0.19 0.08 0.01 -0.04 1.90 1.76 1j1wB1 ARG 457 HB3 -0.04 -0.09 -0.26 -0.04 1.80 1.38 1j1wB1 ARG 457 HG2 -0.14 -0.04 -0.06 -0.04 1.67 1.39 1j1wB1 ARG 457 HG3 -0.28 0.03 -0.39 -0.04 1.67 0.99 1j1wB1 ARG 457 HD2 -0.34 0.03 -0.12 -0.04 3.22 2.75 1j1wB1 ARG 457 HD3 -0.46 -0.04 -0.14 -0.04 3.22 2.53 1j1wB1 MET 458 H -0.26 0.45 0.23 -0.55 8.47 8.34 1j1wB1 MET 458 HA -0.36 0.29 1.13 -0.75 4.52 4.83 1j1wB1 MET 458 HB2 -0.11 -0.03 -0.12 -0.04 2.15 1.85 1j1wB1 MET 458 HB3 0.07 0.03 0.08 -0.04 2.03 2.17 1j1wB1 MET 458 HG2 0.00 0.02 -0.17 -0.04 2.63 2.44 1j1wB1 MET 458 HG3 0.04 -0.03 -0.14 -0.04 2.56 2.39 1j1wB1 MET 458 HE3 0.07 -0.00 -0.20 -0.04 2.10 1.93 1j1wB1 CYS 459 H -0.13 0.65 0.37 -0.55 8.50 8.84 1j1wB1 CYS 459 HA -0.11 0.29 0.90 -0.75 4.58 4.90 1j1wB1 CYS 459 HB2 -0.20 -0.06 0.02 -0.04 2.97 2.69 1j1wB1 CYS 459 HB3 -0.17 -0.10 -0.11 -0.04 2.97 2.55 1j1wB1 GLN 460 H -0.05 0.32 0.12 -0.55 8.47 8.31 1j1wB1 GLN 460 HA 0.04 0.41 1.23 -0.75 4.36 5.28 1j1wB1 GLN 460 HB2 0.02 -0.02 -0.10 -0.04 2.15 2.01 1j1wB1 GLN 460 HB3 0.02 -0.01 -0.20 -0.04 2.02 1.79 1j1wB1 GLN 460 HG2 -0.01 0.02 0.13 -0.04 2.40 2.50 1j1wB1 GLN 460 HG3 -0.00 0.00 -0.01 -0.04 2.39 2.34 1j1wB1 GLN 460 HE21 0.04 0.05 -0.11 -0.04 6.97 6.90 1j1wB1 GLN 460 HE22 0.02 -0.07 -0.16 -0.04 7.69 7.45 1j1wB1 ALA 461 H 0.08 0.69 0.32 -0.55 8.40 8.94 1j1wB1 ALA 461 HA -0.02 0.11 0.94 -0.75 4.34 4.62 1j1wB1 ALA 461 HB3 0.05 -0.01 0.06 -0.04 1.41 1.47 1j1wB1 LYS 462 H -0.03 0.26 0.13 -0.55 8.42 8.23 1j1wB1 LYS 462 HA 0.01 0.06 0.68 -0.75 4.32 4.31 1j1wB1 LYS 462 HB2 -0.02 0.11 0.10 -0.04 1.87 2.02 1j1wB1 LYS 462 HB3 -0.00 -0.05 -0.03 -0.04 1.79 1.67 1j1wB1 LYS 462 HG2 0.01 -0.05 -0.00 -0.04 1.46 1.37 1j1wB1 LYS 462 HG3 0.00 -0.01 -0.12 -0.04 1.46 1.29 1j1wB1 LYS 462 HD2 -0.01 0.15 0.02 -0.04 1.69 1.82 1j1wB1 LYS 462 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.62 1j1wB1 LYS 462 HE2 0.00 0.07 -0.01 -0.04 2.99 3.01 1j1wB1 LYS 462 HE3 0.01 -0.08 -0.02 -0.04 2.99 2.85 1j1wB1 ASP 463 H 0.02 0.21 0.04 -0.55 8.40 8.12 1j1wB1 ASP 463 HA 0.05 0.05 0.34 -0.75 4.63 4.31 1j1wB1 ASP 463 HB2 0.06 0.22 0.05 -0.04 2.71 3.01 1j1wB1 ASP 463 HB3 0.04 -0.02 0.09 -0.04 2.70 2.77 1j1wB1 ALA 464 H 0.01 0.11 -0.06 -0.55 8.40 7.92 1j1wB1 ALA 464 HA -0.01 0.07 0.37 -0.75 4.34 4.02 1j1wB1 ALA 464 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1j1wB1 PRO 465 HA -0.01 0.04 0.38 -0.51 4.44 4.35 1j1wB1 PRO 465 HB2 -0.07 0.09 -0.00 -0.04 2.28 2.26 1j1wB1 PRO 465 HB3 -0.08 -0.05 -0.04 -0.04 2.02 1.81 1j1wB1 PRO 465 HG2 -0.04 0.10 -0.11 -0.04 2.03 1.95 1j1wB1 PRO 465 HG3 -0.03 0.02 -0.14 -0.04 2.03 1.85 1j1wB1 PRO 465 HD2 -0.01 0.07 -0.51 -0.04 3.68 3.19 1j1wB1 PRO 465 HD3 -0.01 0.06 -0.05 -0.04 3.65 3.60 1j1wB1 ILE 466 H 0.00 0.49 -0.17 -0.55 8.25 8.03 1j1wB1 ILE 466 HA 0.18 -0.05 0.36 -0.75 4.18 3.91 1j1wB1 ILE 466 HB 0.06 0.16 0.09 -0.04 1.89 2.16 1j1wB1 ILE 466 HG12 -0.06 -0.11 -0.05 -0.04 1.49 1.23 1j1wB1 ILE 466 HG13 -0.02 0.17 -0.12 -0.04 1.21 1.20 1j1wB1 ILE 466 HG23 0.34 -0.01 -0.14 -0.04 0.93 1.08 1j1wB1 ILE 466 HD13 0.05 -0.02 -0.11 -0.04 0.88 0.75 1j1wB1 GLN 467 H -0.05 0.56 -0.21 -0.55 8.47 8.22 1j1wB1 GLN 467 HA -0.28 0.02 0.42 -0.75 4.36 3.78 1j1wB1 GLN 467 HB2 -0.11 0.13 0.19 -0.04 2.15 2.32 1j1wB1 GLN 467 HB3 -0.11 0.00 -0.05 -0.04 2.02 1.82 1j1wB1 GLN 467 HG2 -1.42 -0.02 -0.03 -0.04 2.40 0.88 1j1wB1 GLN 467 HG3 -0.46 0.03 -0.05 -0.04 2.39 1.87 1j1wB1 GLN 467 HE21 0.15 0.01 -0.05 -0.04 6.97 7.04 1j1wB1 GLN 467 HE22 0.10 -0.04 -0.09 -0.04 7.69 7.62 1j1wB1 ASP 468 H 0.01 0.62 0.10 -0.55 8.40 8.58 1j1wB1 ASP 468 HA 0.03 0.02 0.35 -0.75 4.63 4.28 1j1wB1 ASP 468 HB2 0.02 0.02 0.11 -0.04 2.71 2.82 1j1wB1 ASP 468 HB3 0.04 0.01 0.06 -0.04 2.70 2.77 1j1wB1 TRP 469 H 0.23 0.25 -0.93 -0.55 7.97 6.97 1j1wB1 TRP 469 HA -0.07 0.01 0.32 -0.75 4.62 4.13 1j1wB1 TRP 469 HB2 -0.04 0.06 0.07 -0.04 3.23 3.28 1j1wB1 TRP 469 HB3 -0.02 0.42 0.22 -0.04 3.23 3.81 1j1wB1 TRP 469 HD1 -0.09 0.06 -0.38 -0.04 7.22 6.77 1j1wB1 TRP 469 HE1 -0.16 0.31 -0.02 -0.04 10.20 10.29 1j1wB1 TRP 469 HE3 0.10 0.15 0.07 -0.04 7.59 7.86 1j1wB1 TRP 469 HZ2 -0.07 -0.06 -0.39 -0.04 7.44 6.87 1j1wB1 TRP 469 HZ3 0.20 -0.00 -0.07 -0.04 7.13 7.22 1j1wB1 TRP 469 HH2 0.33 -0.07 -0.17 -0.04 7.19 7.23 1j1wB1 VAL 470 H 0.16 0.65 0.15 -0.55 8.24 8.65 1j1wB1 VAL 470 HA -0.32 -0.06 0.27 -0.75 4.13 3.27 1j1wB1 VAL 470 HB 0.01 0.08 0.05 -0.04 2.12 2.22 1j1wB1 VAL 470 HG13 0.04 -0.02 -0.16 -0.04 0.97 0.78 1j1wB1 VAL 470 HG23 0.09 0.08 0.03 -0.04 0.95 1.11 1j1wB1 LYS 471 H -0.11 0.57 -0.43 -0.55 8.42 7.89 1j1wB1 LYS 471 HA -0.86 0.00 0.37 -0.75 4.32 3.08 1j1wB1 LYS 471 HB2 -0.08 0.01 0.03 -0.04 1.87 1.79 1j1wB1 LYS 471 HB3 -0.09 0.07 0.15 -0.04 1.79 1.87 1j1wB1 LYS 471 HG2 -0.15 -0.01 -0.18 -0.04 1.46 1.08 1j1wB1 LYS 471 HG3 -0.38 -0.03 -0.02 -0.04 1.46 0.99 1j1wB1 LYS 471 HD2 0.07 -0.00 -0.02 -0.04 1.69 1.69 1j1wB1 LYS 471 HD3 0.13 -0.01 -0.02 -0.04 1.68 1.74 1j1wB1 LYS 471 HE2 0.00 0.03 0.05 -0.04 2.99 3.03 1j1wB1 LYS 471 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1j1wB1 LEU 472 H -0.10 0.44 0.06 -0.55 8.37 8.22 1j1wB1 LEU 472 HA -0.10 -0.06 0.32 -0.75 4.35 3.76 1j1wB1 LEU 472 HB2 -0.03 0.01 0.16 -0.04 1.64 1.74 1j1wB1 LEU 472 HB3 -0.03 0.15 0.14 -0.04 1.64 1.85 1j1wB1 LEU 472 HG -0.06 -0.04 -0.24 -0.04 1.64 1.26 1j1wB1 LEU 472 HD13 -0.04 -0.03 0.05 -0.04 0.93 0.86 1j1wB1 LEU 472 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.71 1j1wB1 ALA 473 H -0.25 0.49 -0.70 -0.55 8.40 7.39 1j1wB1 ALA 473 HA -0.25 -0.06 0.36 -0.75 4.34 3.63 1j1wB1 ALA 473 HB3 -0.46 0.04 0.02 -0.04 1.41 0.96 1j1wB1 VAL 474 H -0.21 0.57 0.15 -0.55 8.24 8.19 1j1wB1 VAL 474 HA -0.08 -0.05 0.35 -0.75 4.13 3.60 1j1wB1 VAL 474 HB -0.33 0.10 0.23 -0.04 2.12 2.08 1j1wB1 VAL 474 HG13 -0.05 -0.02 -0.12 -0.04 0.97 0.73 1j1wB1 VAL 474 HG23 -0.08 0.01 0.05 -0.04 0.95 0.88 1j1wB1 ASN 475 H -0.17 0.54 -0.20 -0.55 8.53 8.15 1j1wB1 ASN 475 HA -0.06 -0.04 0.30 -0.75 4.76 4.20 1j1wB1 ASN 475 HB2 -0.09 -0.05 -0.04 -0.04 2.88 2.65 1j1wB1 ASN 475 HB3 -0.08 0.18 0.11 -0.04 2.79 2.95 1j1wB1 ASN 475 HD21 -0.02 -0.01 -0.07 -0.04 7.03 6.89 1j1wB1 ASN 475 HD22 -0.04 0.04 -0.02 -0.04 7.74 7.68 1j1wB1 ARG 476 H -0.08 0.64 -0.13 -0.55 8.46 8.34 1j1wB1 ARG 476 HA -0.04 -0.04 0.37 -0.75 4.34 3.88 1j1wB1 ARG 476 HB2 -0.08 0.14 0.14 -0.04 1.90 2.06 1j1wB1 ARG 476 HB3 -0.05 -0.10 -0.03 -0.04 1.80 1.58 1j1wB1 ARG 476 HG2 -0.06 0.21 0.09 -0.04 1.67 1.87 1j1wB1 ARG 476 HG3 -0.06 -0.10 -0.02 -0.04 1.67 1.46 1j1wB1 ARG 476 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.06 1j1wB1 ARG 476 HD3 -0.03 -0.00 -0.05 -0.04 3.22 3.10 1j1wB1 ALA 477 H -0.07 0.56 -0.08 -0.55 8.40 8.26 1j1wB1 ALA 477 HA -0.02 -0.03 0.34 -0.75 4.34 3.87 1j1wB1 ALA 477 HB3 -0.03 0.00 0.08 -0.04 1.41 1.42 1j1wB1 ARG 478 H -0.03 0.59 -0.27 -0.55 8.46 8.20 1j1wB1 ARG 478 HA -0.01 0.04 0.44 -0.75 4.34 4.06 1j1wB1 ARG 478 HB2 -0.01 -0.02 0.03 -0.04 1.90 1.85 1j1wB1 ARG 478 HB3 -0.02 0.06 0.21 -0.04 1.80 2.01 1j1wB1 ARG 478 HG2 -0.00 -0.05 -0.07 -0.04 1.67 1.51 1j1wB1 ARG 478 HG3 -0.00 0.02 -0.14 -0.04 1.67 1.51 1j1wB1 ARG 478 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 1j1wB1 ARG 478 HD3 0.01 0.04 -0.06 -0.04 3.22 3.16 1j1wB1 ALA 479 H -0.02 0.50 0.15 -0.55 8.40 8.49 1j1wB1 ALA 479 HA -0.00 -0.03 0.33 -0.75 4.34 3.88 1j1wB1 ALA 479 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 1j1wB1 THR 480 H -0.01 0.40 -0.36 -0.55 8.28 7.76 1j1wB1 THR 480 HA -0.01 0.11 0.80 -0.75 4.39 4.54 1j1wB1 THR 480 HB -0.01 -0.04 -0.04 -0.04 4.32 4.18 1j1wB1 THR 480 HG23 -0.01 -0.03 -0.07 -0.04 1.22 1.06 1j1wB1 ASN 481 H -0.01 0.28 -0.07 -0.55 8.53 8.18 1j1wB1 ASN 481 HA -0.00 0.12 0.49 -0.75 4.76 4.61 1j1wB1 ASN 481 HB2 -0.00 0.04 -0.28 -0.04 2.88 2.59 1j1wB1 ASN 481 HB3 -0.00 0.02 0.36 -0.04 2.79 3.14 1j1wB1 ASN 481 HD21 0.01 -0.04 0.08 -0.04 7.03 7.04 1j1wB1 ASN 481 HD22 0.00 -0.03 0.16 -0.04 7.74 7.83 1j1wB1 THR 482 H -0.00 0.20 0.11 -0.55 8.28 8.04 1j1wB1 THR 482 HA 0.01 0.21 0.82 -0.75 4.39 4.66 1j1wB1 THR 482 HB -0.01 -0.09 -0.04 -0.04 4.32 4.14 1j1wB1 THR 482 HG23 -0.00 0.07 -0.16 -0.04 1.22 1.08 1j1wB1 PRO 483 HA 0.06 0.00 0.51 -0.51 4.44 4.50 1j1wB1 PRO 483 HB2 0.18 -0.01 0.05 -0.04 2.28 2.46 1j1wB1 PRO 483 HB3 0.17 0.07 0.15 -0.04 2.02 2.37 1j1wB1 PRO 483 HG2 0.07 0.06 0.10 -0.04 2.03 2.22 1j1wB1 PRO 483 HG3 0.07 -0.00 0.08 -0.04 2.03 2.13 1j1wB1 PRO 483 HD2 0.02 0.24 0.17 -0.04 3.68 4.07 1j1wB1 PRO 483 HD3 0.02 0.17 0.21 -0.04 3.65 4.01 1j1wB1 ALA 484 H 0.06 0.44 0.15 -0.55 8.40 8.51 1j1wB1 ALA 484 HA 0.06 0.29 0.82 -0.75 4.34 4.76 1j1wB1 ALA 484 HB3 -0.02 -0.01 -0.09 -0.04 1.41 1.24 1j1wB1 VAL 485 H 0.15 0.55 0.21 -0.55 8.24 8.60 1j1wB1 VAL 485 HA 0.13 0.39 1.15 -0.75 4.13 5.05 1j1wB1 VAL 485 HB 0.28 -0.03 -0.02 -0.04 2.12 2.31 1j1wB1 VAL 485 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 1j1wB1 VAL 485 HG23 0.06 0.02 -0.17 -0.04 0.95 0.81 1j1wB1 PHE 486 H 0.34 0.42 0.40 -0.55 8.34 8.96 1j1wB1 PHE 486 HA 0.19 0.44 0.92 -0.75 4.62 5.42 1j1wB1 PHE 486 HB2 0.04 -0.05 0.21 -0.04 3.15 3.31 1j1wB1 PHE 486 HB3 0.14 -0.09 -0.02 -0.04 3.06 3.05 1j1wB1 PHE 486 HD2 -0.02 -0.01 -0.12 -0.04 7.28 7.09 1j1wB1 PHE 486 HE2 -0.94 0.01 -0.10 -0.04 7.38 6.31 1j1wB1 PHE 486 HZ -0.57 0.04 -0.04 -0.04 7.32 6.70 1j1wB1 TRP 487 H 0.56 0.56 0.20 -0.55 7.97 8.74 1j1wB1 TRP 487 HA 0.12 0.24 0.61 -0.75 4.62 4.84 1j1wB1 TRP 487 HB2 0.12 -0.11 0.22 -0.04 3.23 3.41 1j1wB1 TRP 487 HB3 0.11 -0.15 0.07 -0.04 3.23 3.22 1j1wB1 TRP 487 HD1 0.06 0.08 -0.46 -0.04 7.22 6.85 1j1wB1 TRP 487 HE1 0.05 0.13 -0.14 -0.04 10.20 10.21 1j1wB1 TRP 487 HE3 0.09 -0.17 0.02 -0.04 7.59 7.48 1j1wB1 TRP 487 HZ2 0.14 0.15 -0.15 -0.04 7.44 7.53 1j1wB1 TRP 487 HZ3 0.05 -0.06 -0.02 -0.04 7.13 7.06 1j1wB1 TRP 487 HH2 0.26 0.06 -0.07 -0.04 7.19 7.40 1j1wB1 LEU 488 H 0.24 0.72 0.14 -0.55 8.37 8.94 1j1wB1 LEU 488 HA 0.26 -0.00 0.99 -0.75 4.35 4.84 1j1wB1 LEU 488 HB2 0.19 0.07 -0.00 -0.04 1.64 1.85 1j1wB1 LEU 488 HB3 0.18 0.02 -0.12 -0.04 1.64 1.68 1j1wB1 LEU 488 HG 0.47 -0.05 -0.54 -0.04 1.64 1.48 1j1wB1 LEU 488 HD13 0.33 0.03 -0.18 -0.04 0.93 1.07 1j1wB1 LEU 488 HD23 0.37 0.02 -0.09 -0.04 0.89 1.16 1j1wB1 ASP 489 H 0.18 0.08 0.14 -0.55 8.40 8.26 1j1wB1 ASP 489 HA 0.10 0.20 0.65 -0.75 4.63 4.82 1j1wB1 ASP 489 HB2 0.17 0.02 0.17 -0.04 2.71 3.03 1j1wB1 ASP 489 HB3 0.15 -0.08 0.22 -0.04 2.70 2.95 1j1wB1 PRO 490 HA 0.03 0.11 0.31 -0.51 4.44 4.38 1j1wB1 PRO 490 HB2 0.03 0.01 -0.01 -0.04 2.28 2.27 1j1wB1 PRO 490 HB3 0.02 0.09 0.04 -0.04 2.02 2.13 1j1wB1 PRO 490 HG2 0.03 0.07 0.06 -0.04 2.03 2.14 1j1wB1 PRO 490 HG3 0.03 0.12 0.00 -0.04 2.03 2.15 1j1wB1 PRO 490 HD2 0.06 0.02 0.23 -0.04 3.68 3.94 1j1wB1 PRO 490 HD3 0.06 0.38 0.36 -0.04 3.65 4.41 1j1wB1 ALA 491 H 0.07 0.02 -0.24 -0.55 8.40 7.70 1j1wB1 ALA 491 HA 0.01 0.15 0.35 -0.75 4.34 4.10 1j1wB1 ALA 491 HB3 0.11 -0.01 0.03 -0.04 1.41 1.49 1j1wB1 ARG 492 H -0.00 0.09 -0.34 -0.55 8.46 7.65 1j1wB1 ARG 492 HA -0.19 0.14 0.54 -0.75 4.34 4.08 1j1wB1 ARG 492 HB2 0.04 0.15 0.23 -0.04 1.90 2.28 1j1wB1 ARG 492 HB3 0.01 -0.22 0.09 -0.04 1.80 1.64 1j1wB1 ARG 492 HG2 -0.21 0.01 0.06 -0.04 1.67 1.49 1j1wB1 ARG 492 HG3 -0.25 0.04 -0.00 -0.04 1.67 1.41 1j1wB1 ARG 492 HD2 0.20 0.05 0.09 -0.04 3.22 3.52 1j1wB1 ARG 492 HD3 0.11 -0.01 0.14 -0.04 3.22 3.43 1j1wB1 ALA 493 H -0.06 0.28 0.18 -0.55 8.40 8.26 1j1wB1 ALA 493 HA -0.01 0.18 0.30 -0.75 4.34 4.07 1j1wB1 ALA 493 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46 1j1wB1 HIS 494 H 0.09 -0.08 -0.71 -0.55 8.41 7.16 1j1wB1 HIS 494 HA -0.01 0.19 0.53 -0.75 4.63 4.59 1j1wB1 HIS 494 HB2 -0.03 0.02 -0.04 -0.04 3.26 3.17 1j1wB1 HIS 494 HB3 -0.02 -0.15 0.07 -0.04 3.20 3.07 1j1wB1 HIS 494 HD2 0.01 -0.05 -0.14 -0.04 6.97 6.75 1j1wB1 HIS 494 HE1 -0.04 0.05 -0.09 -0.04 7.75 7.62 1j1wB1 ASP 495 H 0.18 0.02 0.04 -0.55 8.40 8.09 1j1wB1 ASP 495 HA 0.09 0.01 0.32 -0.75 4.63 4.29 1j1wB1 ASP 495 HB2 0.10 0.52 0.14 -0.04 2.71 3.43 1j1wB1 ASP 495 HB3 0.15 -0.08 -0.02 -0.04 2.70 2.70 1j1wB1 ALA 496 H 0.02 0.60 -0.53 -0.55 8.40 7.94 1j1wB1 ALA 496 HA 0.02 0.02 0.26 -0.75 4.34 3.88 1j1wB1 ALA 496 HB3 0.00 0.07 -0.07 -0.04 1.41 1.38 1j1wB1 GLN 497 H -0.05 0.40 -0.13 -0.55 8.47 8.14 1j1wB1 GLN 497 HA -0.02 0.07 0.49 -0.75 4.36 4.14 1j1wB1 GLN 497 HB2 -0.08 0.06 0.12 -0.04 2.15 2.20 1j1wB1 GLN 497 HB3 -0.04 -0.01 0.01 -0.04 2.02 1.94 1j1wB1 GLN 497 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.34 1j1wB1 GLN 497 HG3 -0.02 0.12 0.05 -0.04 2.39 2.50 1j1wB1 GLN 497 HE21 0.01 -0.14 -0.19 -0.04 6.97 6.60 1j1wB1 GLN 497 HE22 0.00 0.07 -0.16 -0.04 7.69 7.56 1j1wB1 VAL 498 H -0.09 0.36 -0.43 -0.55 8.24 7.54 1j1wB1 VAL 498 HA 0.02 0.08 0.46 -0.75 4.13 3.94 1j1wB1 VAL 498 HB 0.03 0.07 0.04 -0.04 2.12 2.22 1j1wB1 VAL 498 HG13 0.17 -0.02 -0.05 -0.04 0.97 1.04 1j1wB1 VAL 498 HG23 -0.36 0.05 -0.12 -0.04 0.95 0.47 1j1wB1 ILE 499 H 0.03 0.46 -0.30 -0.55 8.25 7.89 1j1wB1 ILE 499 HA 0.03 -0.02 0.37 -0.75 4.18 3.81 1j1wB1 ILE 499 HB 0.01 0.27 0.16 -0.04 1.89 2.30 1j1wB1 ILE 499 HG12 0.07 -0.07 -0.06 -0.04 1.49 1.39 1j1wB1 ILE 499 HG13 0.08 0.23 -0.09 -0.04 1.21 1.39 1j1wB1 ILE 499 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 1j1wB1 ILE 499 HD13 0.05 0.01 -0.25 -0.04 0.88 0.65 1j1wB1 ALA 500 H 0.00 0.31 -0.23 -0.55 8.40 7.94 1j1wB1 ALA 500 HA -0.03 0.03 0.35 -0.75 4.34 3.93 1j1wB1 ALA 500 HB3 -0.02 0.04 0.07 -0.04 1.41 1.47 1j1wB1 LYS 501 H 0.05 0.31 -0.34 -0.55 8.42 7.88 1j1wB1 LYS 501 HA 0.05 0.03 0.27 -0.75 4.32 3.92 1j1wB1 LYS 501 HB2 0.19 0.19 0.18 -0.04 1.87 2.39 1j1wB1 LYS 501 HB3 0.38 -0.04 -0.04 -0.04 1.79 2.05 1j1wB1 LYS 501 HG2 0.08 0.05 0.08 -0.04 1.46 1.64 1j1wB1 LYS 501 HG3 0.10 -0.07 0.04 -0.04 1.46 1.49 1j1wB1 LYS 501 HD2 0.31 -0.04 -0.02 -0.04 1.69 1.90 1j1wB1 LYS 501 HD3 0.25 -0.00 -0.00 -0.04 1.68 1.89 1j1wB1 LYS 501 HE2 0.08 -0.05 -0.01 -0.04 2.99 2.96 1j1wB1 LYS 501 HE3 0.12 -0.02 0.06 -0.04 2.99 3.11 1j1wB1 VAL 502 H 0.11 0.51 -0.09 -0.55 8.24 8.22 1j1wB1 VAL 502 HA 0.09 -0.00 0.33 -0.75 4.13 3.78 1j1wB1 VAL 502 HB -0.23 0.05 0.15 -0.04 2.12 2.05 1j1wB1 VAL 502 HG13 -1.07 -0.01 -0.18 -0.04 0.97 -0.33 1j1wB1 VAL 502 HG23 0.02 0.03 0.01 -0.04 0.95 0.97 1j1wB1 GLU 503 H -0.10 0.64 -0.03 -0.55 8.60 8.57 1j1wB1 GLU 503 HA -0.12 -0.03 0.35 -0.75 4.29 3.74 1j1wB1 GLU 503 HB2 -0.07 0.15 0.14 -0.04 2.09 2.27 1j1wB1 GLU 503 HB3 -0.07 -0.02 -0.01 -0.04 1.99 1.85 1j1wB1 GLU 503 HG2 -0.09 -0.03 0.05 -0.04 2.34 2.24 1j1wB1 GLU 503 HG3 -0.10 -0.01 0.06 -0.04 2.34 2.25 1j1wB1 ARG 504 H -0.09 0.53 -0.38 -0.55 8.46 7.96 1j1wB1 ARG 504 HA -0.11 0.04 0.54 -0.75 4.34 4.06 1j1wB1 ARG 504 HB2 -0.15 -0.00 0.07 -0.04 1.90 1.77 1j1wB1 ARG 504 HB3 -0.37 0.10 0.05 -0.04 1.80 1.54 1j1wB1 ARG 504 HG2 -0.19 -0.00 0.12 -0.04 1.67 1.56 1j1wB1 ARG 504 HG3 -0.15 -0.05 0.02 -0.04 1.67 1.45 1j1wB1 ARG 504 HD2 -0.54 0.02 -0.13 -0.04 3.22 2.52 1j1wB1 ARG 504 HD3 -0.21 -0.04 -0.03 -0.04 3.22 2.90 1j1wB1 TYR 505 H 0.04 0.50 -0.04 -0.55 8.29 8.24 1j1wB1 TYR 505 HA 0.01 0.16 0.72 -0.75 4.56 4.70 1j1wB1 TYR 505 HB2 0.05 0.04 0.07 -0.04 3.06 3.18 1j1wB1 TYR 505 HB3 0.16 -0.06 -0.03 -0.04 2.98 3.01 1j1wB1 TYR 505 HD2 0.05 0.02 -0.20 -0.04 7.15 6.97 1j1wB1 TYR 505 HE2 0.04 -0.05 -0.06 -0.04 6.85 6.74 1j1wB1 LEU 506 H 0.06 0.55 -0.02 -0.55 8.37 8.42 1j1wB1 LEU 506 HA 0.23 0.05 0.41 -0.75 4.35 4.28 1j1wB1 LEU 506 HB2 -0.02 0.12 0.04 -0.04 1.64 1.74 1j1wB1 LEU 506 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.60 1j1wB1 LEU 506 HG -0.09 0.07 -0.02 -0.04 1.64 1.56 1j1wB1 LEU 506 HD13 -0.18 -0.01 -0.11 -0.04 0.93 0.59 1j1wB1 LEU 506 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.85 1j1wB1 LYS 507 H 0.01 0.21 -0.57 -0.55 8.42 7.51 1j1wB1 LYS 507 HA -0.00 0.07 0.40 -0.75 4.32 4.03 1j1wB1 LYS 507 HB2 -0.05 0.21 0.03 -0.04 1.87 2.02 1j1wB1 LYS 507 HB3 -0.04 -0.05 0.18 -0.04 1.79 1.84 1j1wB1 LYS 507 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.37 1j1wB1 LYS 507 HG3 -0.03 0.09 0.06 -0.04 1.46 1.54 1j1wB1 LYS 507 HD2 -0.06 0.02 0.06 -0.04 1.69 1.68 1j1wB1 LYS 507 HD3 -0.04 -0.05 0.04 -0.04 1.68 1.58 1j1wB1 LYS 507 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.88 1j1wB1 LYS 507 HE3 -0.04 0.08 0.02 -0.04 2.99 3.01 1j1wB1 ASP 508 H 0.01 0.17 -1.19 -0.55 8.40 6.84 1j1wB1 ASP 508 HA -0.15 0.12 0.84 -0.75 4.63 4.68 1j1wB1 ASP 508 HB2 -0.32 0.26 0.06 -0.04 2.71 2.67 1j1wB1 ASP 508 HB3 -0.40 -0.10 0.09 -0.04 2.70 2.24 1j1wB1 TYR 509 H 0.05 0.44 0.04 -0.55 8.29 8.27 1j1wB1 TYR 509 HA 0.01 0.18 0.89 -0.75 4.56 4.89 1j1wB1 TYR 509 HB2 0.01 0.05 0.01 -0.04 3.06 3.09 1j1wB1 TYR 509 HB3 0.01 -0.10 0.14 -0.04 2.98 2.98 1j1wB1 TYR 509 HD2 0.02 0.01 -0.02 -0.04 7.15 7.13 1j1wB1 TYR 509 HE2 0.03 -0.03 -0.09 -0.04 6.85 6.71 1j1wB1 ASP 510 H 0.17 0.15 0.12 -0.55 8.40 8.29 1j1wB1 ASP 510 HA 0.05 0.06 0.71 -0.75 4.63 4.69 1j1wB1 ASP 510 HB2 0.07 -0.00 0.13 -0.04 2.71 2.86 1j1wB1 ASP 510 HB3 0.04 0.07 0.07 -0.04 2.70 2.84 1j1wB1 THR 511 H 0.03 0.13 0.20 -0.55 8.28 8.10 1j1wB1 THR 511 HA 0.03 0.20 0.75 -0.75 4.39 4.62 1j1wB1 THR 511 HB 0.03 0.06 -0.01 -0.04 4.32 4.36 1j1wB1 THR 511 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 1j1wB1 SER 512 H 0.02 -0.01 0.03 -0.55 8.46 7.95 1j1wB1 SER 512 HA 0.01 -0.02 0.41 -0.75 4.49 4.14 1j1wB1 SER 512 HB2 0.01 0.04 -0.00 -0.04 3.95 3.96 1j1wB1 SER 512 HB3 0.01 -0.02 0.12 -0.04 3.93 4.00 1j1wB1 GLY 513 H 0.01 0.10 0.23 -0.55 8.43 8.22 1j1wB1 GLY 513 HA2 0.01 -0.03 0.32 -0.51 4.01 3.79 1j1wB1 GLY 513 HA3 0.01 0.14 0.60 -0.51 4.01 4.24 1j1wB1 LEU 514 H 0.01 0.39 0.05 -0.55 8.37 8.28 1j1wB1 LEU 514 HA 0.01 0.22 0.82 -0.75 4.35 4.65 1j1wB1 LEU 514 HB2 0.01 0.09 0.07 -0.04 1.64 1.77 1j1wB1 LEU 514 HB3 0.01 -0.07 -0.07 -0.04 1.64 1.47 1j1wB1 LEU 514 HG 0.01 -0.02 -0.14 -0.04 1.64 1.44 1j1wB1 LEU 514 HD13 0.00 0.03 -0.23 -0.04 0.93 0.70 1j1wB1 LEU 514 HD23 0.01 -0.09 -0.66 -0.04 0.89 0.11 1j1wB1 ASP 515 H 0.02 0.26 -0.05 -0.55 8.40 8.09 1j1wB1 ASP 515 HA 0.02 0.16 0.66 -0.75 4.63 4.71 1j1wB1 ASP 515 HB2 0.06 -0.04 0.17 -0.04 2.71 2.86 1j1wB1 ASP 515 HB3 0.06 -0.02 0.13 -0.04 2.70 2.83 1j1wB1 ILE 516 H 0.02 0.35 -0.28 -0.55 8.25 7.78 1j1wB1 ILE 516 HA 0.05 0.26 0.84 -0.75 4.18 4.57 1j1wB1 ILE 516 HB 0.02 -0.01 0.08 -0.04 1.89 1.95 1j1wB1 ILE 516 HG12 0.03 0.04 -0.07 -0.04 1.49 1.45 1j1wB1 ILE 516 HG13 0.02 -0.05 -0.14 -0.04 1.21 1.00 1j1wB1 ILE 516 HG23 0.11 -0.00 -0.11 -0.04 0.93 0.88 1j1wB1 ILE 516 HD13 0.03 0.00 -0.03 -0.04 0.88 0.84 1j1wB1 ARG 517 H 0.05 0.54 0.36 -0.55 8.46 8.86 1j1wB1 ARG 517 HA -0.03 0.10 0.63 -0.75 4.34 4.28 1j1wB1 ARG 517 HB2 -0.10 -0.04 0.06 -0.04 1.90 1.79 1j1wB1 ARG 517 HB3 -0.08 0.10 -0.34 -0.04 1.80 1.44 1j1wB1 ARG 517 HG2 -0.19 0.01 -0.11 -0.04 1.67 1.35 1j1wB1 ARG 517 HG3 -0.25 -0.07 -0.32 -0.04 1.67 0.99 1j1wB1 ARG 517 HD2 -0.82 -0.03 -0.14 -0.04 3.22 2.19 1j1wB1 ARG 517 HD3 -0.27 -0.01 -0.12 -0.04 3.22 2.79 1j1wB1 ILE 518 H -0.04 0.20 0.18 -0.55 8.25 8.04 1j1wB1 ILE 518 HA 0.12 0.08 1.15 -0.75 4.18 4.77 1j1wB1 ILE 518 HB -0.03 0.00 0.15 -0.04 1.89 1.97 1j1wB1 ILE 518 HG12 -0.14 0.01 -0.06 -0.04 1.49 1.26 1j1wB1 ILE 518 HG13 -0.10 -0.03 -0.13 -0.04 1.21 0.90 1j1wB1 ILE 518 HG23 0.07 -0.00 -0.04 -0.04 0.93 0.92 1j1wB1 ILE 518 HD13 -0.22 0.00 -0.02 -0.04 0.88 0.60 1j1wB1 LEU 519 H 0.06 0.63 0.37 -0.55 8.37 8.89 1j1wB1 LEU 519 HA -0.03 0.19 0.85 -0.75 4.35 4.60 1j1wB1 LEU 519 HB2 -0.18 0.01 -0.13 -0.04 1.64 1.30 1j1wB1 LEU 519 HB3 -0.13 -0.19 0.05 -0.04 1.64 1.34 1j1wB1 LEU 519 HG -0.22 0.02 -0.45 -0.04 1.64 0.96 1j1wB1 LEU 519 HD13 -0.25 -0.00 -0.20 -0.04 0.93 0.44 1j1wB1 LEU 519 HD23 -0.11 0.16 0.02 -0.04 0.89 0.92 1j1wB1 SER 520 H -0.04 0.14 0.17 -0.55 8.46 8.19 1j1wB1 SER 520 HA 0.07 0.18 0.33 -0.75 4.49 4.32 1j1wB1 SER 520 HB2 0.04 -0.05 0.11 -0.04 3.95 4.01 1j1wB1 SER 520 HB3 0.03 0.14 0.15 -0.04 3.93 4.21 1j1wB1 PRO 521 HA -0.13 0.14 0.30 -0.51 4.44 4.24 1j1wB1 PRO 521 HB2 0.21 0.00 0.02 -0.04 2.28 2.47 1j1wB1 PRO 521 HB3 0.54 0.06 0.09 -0.04 2.02 2.68 1j1wB1 PRO 521 HG2 0.29 0.04 0.10 -0.04 2.03 2.42 1j1wB1 PRO 521 HG3 0.42 0.17 -0.01 -0.04 2.03 2.57 1j1wB1 PRO 521 HD2 0.14 0.07 0.16 -0.04 3.68 4.00 1j1wB1 PRO 521 HD3 0.18 0.12 -0.02 -0.04 3.65 3.88 1j1wB1 VAL 522 H -0.01 -0.01 -0.58 -0.55 8.24 7.10 1j1wB1 VAL 522 HA -0.03 0.11 0.35 -0.75 4.13 3.81 1j1wB1 VAL 522 HB -0.01 -0.00 0.02 -0.04 2.12 2.08 1j1wB1 VAL 522 HG13 0.00 0.03 -0.09 -0.04 0.97 0.87 1j1wB1 VAL 522 HG23 0.02 -0.02 -0.01 -0.04 0.95 0.90 1j1wB1 GLU 523 H -0.07 -0.03 -0.03 -0.55 8.60 7.92 1j1wB1 GLU 523 HA -0.05 0.12 0.40 -0.75 4.29 4.00 1j1wB1 GLU 523 HB2 -0.09 -0.17 0.20 -0.04 2.09 1.99 1j1wB1 GLU 523 HB3 -0.08 0.10 -0.01 -0.04 1.99 1.97 1j1wB1 GLU 523 HG2 -0.03 0.10 0.05 -0.04 2.34 2.42 1j1wB1 GLU 523 HG3 -0.03 -0.10 0.08 -0.04 2.34 2.26 1j1wB1 ALA 524 H -0.32 0.98 -0.18 -0.55 8.40 8.34 1j1wB1 ALA 524 HA -0.32 0.06 0.23 -0.75 4.34 3.56 1j1wB1 ALA 524 HB3 -1.36 -0.01 -0.23 -0.04 1.41 -0.24 1j1wB1 THR 525 H -0.49 0.40 -0.39 -0.55 8.28 7.26 1j1wB1 THR 525 HA -0.13 0.06 0.39 -0.75 4.39 3.96 1j1wB1 THR 525 HB -0.05 0.06 0.07 -0.04 4.32 4.36 1j1wB1 THR 525 HG23 0.17 0.02 -0.01 -0.04 1.22 1.37 1j1wB1 ARG 526 H -0.09 0.29 -0.40 -0.55 8.46 7.71 1j1wB1 ARG 526 HA 0.01 0.10 0.43 -0.75 4.34 4.12 1j1wB1 ARG 526 HB2 -0.00 0.08 0.20 -0.04 1.90 2.13 1j1wB1 ARG 526 HB3 0.01 0.01 -0.04 -0.04 1.80 1.74 1j1wB1 ARG 526 HG2 0.00 0.02 -0.06 -0.04 1.67 1.60 1j1wB1 ARG 526 HG3 -0.02 0.16 0.02 -0.04 1.67 1.79 1j1wB1 ARG 526 HD2 -0.00 -0.06 -0.04 -0.04 3.22 3.09 1j1wB1 ARG 526 HD3 0.01 0.05 -0.05 -0.04 3.22 3.19 1j1wB1 PHE 527 H 0.08 0.67 0.08 -0.55 8.34 8.62 1j1wB1 PHE 527 HA -0.05 0.02 0.32 -0.75 4.62 4.15 1j1wB1 PHE 527 HB2 -0.08 -0.05 0.03 -0.04 3.15 3.01 1j1wB1 PHE 527 HB3 -0.13 0.02 0.01 -0.04 3.06 2.92 1j1wB1 PHE 527 HD2 -0.04 -0.00 -0.13 -0.04 7.28 7.06 1j1wB1 PHE 527 HE2 -0.01 0.01 -0.09 -0.04 7.38 7.25 1j1wB1 PHE 527 HZ -0.01 0.04 -0.04 -0.04 7.32 7.26 1j1wB1 SER 528 H 0.01 0.29 -0.70 -0.55 8.46 7.51 1j1wB1 SER 528 HA -0.15 0.11 0.44 -0.75 4.49 4.13 1j1wB1 SER 528 HB2 0.09 -0.02 0.12 -0.04 3.95 4.11 1j1wB1 SER 528 HB3 -0.05 -0.01 -0.09 -0.04 3.93 3.74 1j1wB1 LEU 529 H 0.06 0.68 0.04 -0.55 8.37 8.59 1j1wB1 LEU 529 HA 0.10 -0.02 0.33 -0.75 4.35 4.01 1j1wB1 LEU 529 HB2 0.06 0.04 0.09 -0.04 1.64 1.79 1j1wB1 LEU 529 HB3 0.12 -0.02 0.05 -0.04 1.64 1.75 1j1wB1 LEU 529 HG 0.23 0.34 0.19 -0.04 1.64 2.35 1j1wB1 LEU 529 HD13 0.15 -0.04 -0.13 -0.04 0.93 0.86 1j1wB1 LEU 529 HD23 0.51 -0.03 -0.02 -0.04 0.89 1.31 1j1wB1 ALA 530 H -0.10 0.33 -0.87 -0.55 8.40 7.21 1j1wB1 ALA 530 HA -0.11 0.03 0.41 -0.75 4.34 3.91 1j1wB1 ALA 530 HB3 -0.15 0.02 0.04 -0.04 1.41 1.27 1j1wB1 ARG 531 H -0.31 0.39 0.06 -0.55 8.46 8.04 1j1wB1 ARG 531 HA -0.17 -0.05 0.31 -0.75 4.34 3.67 1j1wB1 ARG 531 HB2 -0.27 0.08 0.06 -0.04 1.90 1.73 1j1wB1 ARG 531 HB3 -0.19 0.02 -0.06 -0.04 1.80 1.53 1j1wB1 ARG 531 HG2 -0.36 -0.09 0.05 -0.04 1.67 1.24 1j1wB1 ARG 531 HG3 -0.74 0.14 0.18 -0.04 1.67 1.21 1j1wB1 ARG 531 HD2 -0.80 -0.13 -0.00 -0.04 3.22 2.25 1j1wB1 ARG 531 HD3 -0.56 -0.03 -0.05 -0.04 3.22 2.54 1j1wB1 ILE 532 H -0.12 0.60 -0.47 -0.55 8.25 7.71 1j1wB1 ILE 532 HA -0.08 0.12 0.36 -0.75 4.18 3.82 1j1wB1 ILE 532 HB -0.13 0.06 -0.11 -0.04 1.89 1.67 1j1wB1 ILE 532 HG12 0.02 -0.02 -0.20 -0.04 1.49 1.25 1j1wB1 ILE 532 HG13 -0.10 -0.06 -0.21 -0.04 1.21 0.80 1j1wB1 ILE 532 HG23 0.11 0.05 0.02 -0.04 0.93 1.07 1j1wB1 ILE 532 HD13 -0.18 -0.00 -0.19 -0.04 0.88 0.47 1j1wB1 ARG 533 H -0.02 0.49 -0.02 -0.55 8.46 8.35 1j1wB1 ARG 533 HA 0.03 -0.02 0.38 -0.75 4.34 3.99 1j1wB1 ARG 533 HB2 -0.11 0.11 0.17 -0.04 1.90 2.02 1j1wB1 ARG 533 HB3 -0.09 -0.01 0.03 -0.04 1.80 1.68 1j1wB1 ARG 533 HG2 0.03 -0.07 0.04 -0.04 1.67 1.63 1j1wB1 ARG 533 HG3 0.07 0.00 0.10 -0.04 1.67 1.79 1j1wB1 ARG 533 HD2 -0.27 -0.00 0.01 -0.04 3.22 2.91 1j1wB1 ARG 533 HD3 -0.20 0.05 -0.01 -0.04 3.22 3.02 1j1wB1 GLU 534 H -0.07 0.36 -0.21 -0.55 8.60 8.13 1j1wB1 GLU 534 HA -0.04 0.04 0.50 -0.75 4.29 4.03 1j1wB1 GLU 534 HB2 -0.05 -0.05 0.10 -0.04 2.09 2.05 1j1wB1 GLU 534 HB3 -0.06 -0.06 0.04 -0.04 1.99 1.87 1j1wB1 GLU 534 HG2 -0.09 0.14 -0.02 -0.04 2.34 2.34 1j1wB1 GLU 534 HG3 -0.07 0.03 -0.22 -0.04 2.34 2.04 1j1wB1 GLY 535 H -0.04 0.30 -0.65 -0.55 8.43 7.50 1j1wB1 GLY 535 HA2 -0.02 0.14 0.24 -0.51 4.01 3.86 1j1wB1 GLY 535 HA3 -0.02 0.08 0.62 -0.51 4.01 4.17 1j1wB1 LYS 536 H -0.07 0.98 0.24 -0.55 8.42 9.02 1j1wB1 LYS 536 HA -0.05 0.15 1.00 -0.75 4.32 4.67 1j1wB1 LYS 536 HB2 -0.10 -0.09 0.08 -0.04 1.87 1.72 1j1wB1 LYS 536 HB3 -0.06 -0.02 0.09 -0.04 1.79 1.75 1j1wB1 LYS 536 HG2 -0.06 0.01 -0.21 -0.04 1.46 1.16 1j1wB1 LYS 536 HG3 -0.06 -0.09 -0.05 -0.04 1.46 1.23 1j1wB1 LYS 536 HD2 -0.03 -0.07 -0.06 -0.04 1.69 1.49 1j1wB1 LYS 536 HD3 -0.04 0.29 -0.73 -0.04 1.68 1.17 1j1wB1 LYS 536 HE2 -0.03 0.19 -0.22 -0.04 2.99 2.88 1j1wB1 LYS 536 HE3 -0.03 -0.13 -0.07 -0.04 2.99 2.72 1j1wB1 ASP 537 H -0.04 0.11 0.17 -0.55 8.40 8.09 1j1wB1 ASP 537 HA -0.08 0.06 0.62 -0.75 4.63 4.47 1j1wB1 ASP 537 HB2 -0.03 0.02 0.10 -0.04 2.71 2.76 1j1wB1 ASP 537 HB3 -0.04 -0.06 0.10 -0.04 2.70 2.66 1j1wB1 THR 538 H -0.06 0.37 0.15 -0.55 8.28 8.19 1j1wB1 THR 538 HA 0.02 0.16 0.45 -0.75 4.39 4.26 1j1wB1 THR 538 HB -0.03 0.15 0.08 -0.04 4.32 4.47 1j1wB1 THR 538 HG23 -0.12 -0.01 -0.26 -0.04 1.22 0.79 1j1wB1 ILE 539 H 0.01 0.49 0.14 -0.55 8.25 8.34 1j1wB1 ILE 539 HA -0.02 -0.04 0.35 -0.75 4.18 3.72 1j1wB1 ILE 539 HB -0.01 0.07 0.11 -0.04 1.89 2.01 1j1wB1 ILE 539 HG12 -0.03 -0.05 -0.05 -0.04 1.49 1.31 1j1wB1 ILE 539 HG13 -0.02 0.04 -0.03 -0.04 1.21 1.17 1j1wB1 ILE 539 HG23 -0.08 -0.04 -0.31 -0.04 0.93 0.46 1j1wB1 ILE 539 HD13 -0.03 0.02 -0.26 -0.04 0.88 0.57 1j1wB1 SER 540 H -0.04 0.18 -0.20 -0.55 8.46 7.85 1j1wB1 SER 540 HA 0.17 0.14 0.84 -0.75 4.49 4.89 1j1wB1 SER 540 HB2 0.06 0.05 -0.01 -0.04 3.95 4.01 1j1wB1 SER 540 HB3 -0.11 0.56 0.27 -0.04 3.93 4.61 1j1wB1 VAL 541 H -0.05 0.76 0.22 -0.55 8.24 8.63 1j1wB1 VAL 541 HA -0.21 0.25 0.84 -0.75 4.13 4.26 1j1wB1 VAL 541 HB -0.86 0.04 -0.02 -0.04 2.12 1.24 1j1wB1 VAL 541 HG13 -1.59 0.00 -0.12 -0.04 0.97 -0.78 1j1wB1 VAL 541 HG23 -0.46 0.00 -0.17 -0.04 0.95 0.29 1j1wB1 THR 542 H -0.00 0.38 0.06 -0.55 8.28 8.18 1j1wB1 THR 542 HA 0.20 0.14 1.03 -0.75 4.39 5.00 1j1wB1 THR 542 HB -0.18 -0.22 0.11 -0.04 4.32 3.99 1j1wB1 THR 542 HG23 -1.00 0.03 -0.41 -0.04 1.22 -0.20 1j1wB1 GLY 543 H 0.01 0.09 0.15 -0.55 8.43 8.14 1j1wB1 GLY 543 HA2 -0.36 0.18 0.42 -0.51 4.01 3.74 1j1wB1 GLY 543 HA3 -0.13 -0.10 0.42 -0.51 4.01 3.69 1j1wB1 ASN 544 H -0.25 0.03 0.17 -0.55 8.53 7.93 1j1wB1 ASN 544 HA -0.35 0.29 0.58 -0.75 4.76 4.53 1j1wB1 ASN 544 HB2 -0.32 0.17 0.14 -0.04 2.88 2.84 1j1wB1 ASN 544 HB3 -0.25 -0.23 0.09 -0.04 2.79 2.36 1j1wB1 ASN 544 HD21 -0.55 0.01 0.05 -0.04 7.03 6.49 1j1wB1 ASN 544 HD22 -0.30 0.13 0.14 -0.04 7.74 7.67 1j1wB1 VAL 545 H -0.27 0.01 0.05 -0.55 8.24 7.48 1j1wB1 VAL 545 HA -0.18 0.16 0.47 -0.75 4.13 3.82 1j1wB1 VAL 545 HB -0.75 -0.06 0.09 -0.04 2.12 1.36 1j1wB1 VAL 545 HG13 -1.03 0.01 -0.14 -0.04 0.97 -0.23 1j1wB1 VAL 545 HG23 -0.06 0.00 0.04 -0.04 0.95 0.89 1j1wB1 LEU 546 H -0.51 0.01 -0.18 -0.55 8.37 7.14 1j1wB1 LEU 546 HA -0.55 0.05 0.33 -0.75 4.35 3.43 1j1wB1 LEU 546 HB2 -0.29 -0.07 -0.03 -0.04 1.64 1.21 1j1wB1 LEU 546 HB3 -0.44 0.15 -0.11 -0.04 1.64 1.20 1j1wB1 LEU 546 HG -0.36 -0.14 0.01 -0.04 1.64 1.11 1j1wB1 LEU 546 HD13 0.19 0.01 0.06 -0.04 0.93 1.15 1j1wB1 LEU 546 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.83 1j1wB1 ARG 547 H -0.30 0.14 -0.66 -0.55 8.46 7.08 1j1wB1 ARG 547 HA -0.22 0.06 0.18 -0.75 4.34 3.62 1j1wB1 ARG 547 HB2 -0.22 0.27 0.11 -0.04 1.90 2.01 1j1wB1 ARG 547 HB3 -0.27 0.21 0.05 -0.04 1.80 1.75 1j1wB1 ARG 547 HG2 -0.15 0.01 -0.32 -0.04 1.67 1.17 1j1wB1 ARG 547 HG3 -0.14 0.00 -0.05 -0.04 1.67 1.44 1j1wB1 ARG 547 HD2 -0.16 -0.01 -0.13 -0.04 3.22 2.88 1j1wB1 ARG 547 HD3 -0.21 -0.03 -0.28 -0.04 3.22 2.66 1j1wB1 ASP 548 H -0.19 0.23 -0.50 -0.55 8.40 7.39 1j1wB1 ASP 548 HA -0.03 0.13 0.46 -0.75 4.63 4.44 1j1wB1 ASP 548 HB2 0.04 0.03 0.07 -0.04 2.71 2.80 1j1wB1 ASP 548 HB3 0.07 -0.03 0.20 -0.04 2.70 2.89 1j1wB1 TYR 549 H 0.15 0.28 0.08 -0.55 8.29 8.24 1j1wB1 TYR 549 HA 0.01 -0.02 0.33 -0.75 4.56 4.12 1j1wB1 TYR 549 HB2 -0.20 -0.01 0.13 -0.04 3.06 2.94 1j1wB1 TYR 549 HB3 -0.15 0.04 -0.04 -0.04 2.98 2.80 1j1wB1 TYR 549 HD2 -0.06 0.02 0.00 -0.04 7.15 7.07 1j1wB1 TYR 549 HE2 0.16 -0.08 -0.08 -0.04 6.85 6.80 1j1wB1 LEU 550 H -0.09 0.63 -0.29 -0.55 8.37 8.07 1j1wB1 LEU 550 HA -0.11 -0.04 0.53 -0.75 4.35 3.97 1j1wB1 LEU 550 HB2 -0.18 0.11 -0.00 -0.04 1.64 1.53 1j1wB1 LEU 550 HB3 0.01 0.08 -0.01 -0.04 1.64 1.67 1j1wB1 LEU 550 HG -0.34 0.01 -0.02 -0.04 1.64 1.26 1j1wB1 LEU 550 HD13 -1.11 -0.00 -0.14 -0.04 0.93 -0.37 1j1wB1 LEU 550 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.65 1j1wB1 THR 551 H -0.06 0.43 0.03 -0.55 8.28 8.14 1j1wB1 THR 551 HA -0.00 0.06 0.33 -0.75 4.39 4.02 1j1wB1 THR 551 HB -0.03 -0.09 0.06 -0.04 4.32 4.22 1j1wB1 THR 551 HG23 -0.06 0.00 0.07 -0.04 1.22 1.19 1j1wB1 ASP 552 H -0.00 0.31 -0.64 -0.55 8.40 7.52 1j1wB1 ASP 552 HA -0.01 0.01 0.64 -0.75 4.63 4.50 1j1wB1 ASP 552 HB2 0.03 -0.04 -0.10 -0.04 2.71 2.56 1j1wB1 ASP 552 HB3 0.01 0.24 -0.00 -0.04 2.70 2.91 1j1wB1 LEU 553 H -0.03 0.28 0.06 -0.55 8.37 8.13 1j1wB1 LEU 553 HA -0.06 -0.01 0.53 -0.75 4.35 4.06 1j1wB1 LEU 553 HB2 -0.04 0.01 0.16 -0.04 1.64 1.72 1j1wB1 LEU 553 HB3 -0.26 -0.07 0.36 -0.04 1.64 1.63 1j1wB1 LEU 553 HG -0.61 0.08 -0.17 -0.04 1.64 0.90 1j1wB1 LEU 553 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.81 1j1wB1 LEU 553 HD23 -0.56 -0.03 -0.03 -0.04 0.89 0.24 1j1wB1 PHE 554 H -0.29 0.15 0.16 -0.55 8.34 7.82 1j1wB1 PHE 554 HA -0.13 -0.02 0.27 -0.75 4.62 3.98 1j1wB1 PHE 554 HB2 -0.05 0.15 0.11 -0.04 3.15 3.32 1j1wB1 PHE 554 HB3 -0.07 -0.03 -0.02 -0.04 3.06 2.90 1j1wB1 PHE 554 HD2 -0.12 0.04 0.00 -0.04 7.28 7.17 1j1wB1 PHE 554 HE2 0.13 -0.02 -0.04 -0.04 7.38 7.41 1j1wB1 PHE 554 HZ 0.17 -0.02 -0.02 -0.04 7.32 7.40 1j1wB1 PRO 555 HA 0.01 0.01 0.24 -0.51 4.44 4.20 1j1wB1 PRO 555 HB2 -0.02 0.03 -0.13 -0.04 2.28 2.12 1j1wB1 PRO 555 HB3 -0.02 -0.01 -0.04 -0.04 2.02 1.91 1j1wB1 PRO 555 HG2 0.00 0.16 0.08 -0.04 2.03 2.23 1j1wB1 PRO 555 HG3 0.02 -0.06 -0.05 -0.04 2.03 1.91 1j1wB1 PRO 555 HD2 0.03 0.09 -0.69 -0.04 3.68 3.07 1j1wB1 PRO 555 HD3 0.14 0.08 -0.02 -0.04 3.65 3.81 1j1wB1 ILE 556 H -0.02 0.51 -0.46 -0.55 8.25 7.73 1j1wB1 ILE 556 HA -0.07 -0.12 -0.14 -0.75 4.18 3.10 1j1wB1 ILE 556 HB -0.02 0.19 0.20 -0.04 1.89 2.22 1j1wB1 ILE 556 HG12 -0.04 -0.12 0.00 -0.04 1.49 1.30 1j1wB1 ILE 556 HG13 -0.03 0.15 0.09 -0.04 1.21 1.38 1j1wB1 ILE 556 HG23 0.01 0.01 -0.21 -0.04 0.93 0.70 1j1wB1 ILE 556 HD13 -0.02 -0.07 0.05 -0.04 0.88 0.81 1j1wB1 MET 557 H -0.03 0.31 -0.14 -0.55 8.47 8.07 1j1wB1 MET 557 HA 0.11 0.01 0.34 -0.75 4.52 4.22 1j1wB1 MET 557 HB2 -0.18 0.07 0.05 -0.04 2.15 2.05 1j1wB1 MET 557 HB3 -0.28 -0.03 0.00 -0.04 2.03 1.68 1j1wB1 MET 557 HG2 -0.11 0.09 -0.06 -0.04 2.63 2.50 1j1wB1 MET 557 HG3 -0.40 -0.08 -0.06 -0.04 2.56 1.98 1j1wB1 MET 557 HE3 0.08 0.04 -0.10 -0.04 2.10 2.08 1j1wB1 GLU 558 H 0.02 0.41 -0.22 -0.55 8.60 8.26 1j1wB1 GLU 558 HA 0.18 0.17 0.71 -0.75 4.29 4.60 1j1wB1 GLU 558 HB2 0.05 0.07 -0.05 -0.04 2.09 2.13 1j1wB1 GLU 558 HB3 0.02 -0.01 -0.08 -0.04 1.99 1.88 1j1wB1 GLU 558 HG2 0.03 0.24 -0.11 -0.04 2.34 2.46 1j1wB1 GLU 558 HG3 0.02 -0.01 -0.09 -0.04 2.34 2.22 1j1wB1 LEU 559 H -0.06 0.77 0.05 -0.55 8.37 8.58 1j1wB1 LEU 559 HA 0.00 0.28 1.02 -0.75 4.35 4.90 1j1wB1 LEU 559 HB2 -0.07 0.10 0.02 -0.04 1.64 1.65 1j1wB1 LEU 559 HB3 -0.02 -0.06 0.14 -0.04 1.64 1.66 1j1wB1 LEU 559 HG 0.00 -0.06 -0.19 -0.04 1.64 1.36 1j1wB1 LEU 559 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1j1wB1 LEU 559 HD23 0.05 0.05 -0.22 -0.04 0.89 0.73 1j1wB1 GLY 560 H -0.43 0.51 -0.11 -0.55 8.43 7.86 1j1wB1 GLY 560 HA2 -0.43 0.11 0.41 -0.51 4.01 3.60 1j1wB1 GLY 560 HA3 -0.49 0.06 0.58 -0.51 4.01 3.64 1j1wB1 THR 561 H -0.16 0.45 -0.83 -0.55 8.28 7.20 1j1wB1 THR 561 HA -0.09 0.21 0.95 -0.75 4.39 4.71 1j1wB1 THR 561 HB -0.13 0.05 -0.01 -0.04 4.32 4.19 1j1wB1 THR 561 HG23 -0.17 -0.17 0.03 -0.04 1.22 0.87 1j1wB1 SER 562 H -0.08 0.14 0.09 -0.55 8.46 8.07 1j1wB1 SER 562 HA -0.05 0.25 0.40 -0.75 4.49 4.33 1j1wB1 SER 562 HB2 -0.04 -0.03 -0.14 -0.04 3.95 3.71 1j1wB1 SER 562 HB3 -0.03 0.23 0.10 -0.04 3.93 4.18 1j1wB1 ALA 563 H -0.14 0.06 -0.07 -0.55 8.40 7.71 1j1wB1 ALA 563 HA -0.13 -0.13 0.36 -0.75 4.34 3.68 1j1wB1 ALA 563 HB3 -0.37 0.02 0.05 -0.04 1.41 1.06 1j1wB1 LYS 564 H -0.13 0.09 -0.90 -0.55 8.42 6.92 1j1wB1 LYS 564 HA -0.14 -0.01 0.29 -0.75 4.32 3.70 1j1wB1 LYS 564 HB2 -0.12 -0.13 0.01 -0.04 1.87 1.59 1j1wB1 LYS 564 HB3 -0.07 0.19 0.05 -0.04 1.79 1.92 1j1wB1 LYS 564 HG2 -0.07 0.00 0.12 -0.04 1.46 1.47 1j1wB1 LYS 564 HG3 -0.13 -0.14 0.01 -0.04 1.46 1.15 1j1wB1 LYS 564 HD2 -0.00 0.17 0.13 -0.04 1.69 1.95 1j1wB1 LYS 564 HD3 0.02 0.02 0.06 -0.04 1.68 1.73 1j1wB1 LYS 564 HE2 -0.08 -0.11 0.01 -0.04 2.99 2.77 1j1wB1 LYS 564 HE3 -0.07 -0.12 0.04 -0.04 2.99 2.80 1j1wB1 MET 565 H -0.08 0.22 -0.65 -0.55 8.47 7.41 1j1wB1 MET 565 HA -0.04 0.20 0.83 -0.75 4.52 4.77 1j1wB1 MET 565 HB2 -0.02 -0.13 -0.07 -0.04 2.15 1.89 1j1wB1 MET 565 HB3 -0.03 0.06 -0.29 -0.04 2.03 1.73 1j1wB1 MET 565 HG2 -0.04 0.31 0.02 -0.04 2.63 2.87 1j1wB1 MET 565 HG3 -0.03 0.01 -0.31 -0.04 2.56 2.19 1j1wB1 MET 565 HE3 -0.02 -0.02 -0.21 -0.04 2.10 1.81 1j1wB1 LEU 566 H -0.02 0.26 0.10 -0.55 8.37 8.17 1j1wB1 LEU 566 HA 0.00 0.20 0.71 -0.75 4.35 4.51 1j1wB1 LEU 566 HB2 0.00 -0.04 0.15 -0.04 1.64 1.71 1j1wB1 LEU 566 HB3 -0.00 0.16 0.22 -0.04 1.64 1.98 1j1wB1 LEU 566 HG 0.04 0.03 -0.05 -0.04 1.64 1.61 1j1wB1 LEU 566 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1j1wB1 LEU 566 HD23 0.03 -0.01 -0.20 -0.04 0.89 0.67 1j1wB1 SER 567 H 0.02 0.36 0.05 -0.55 8.46 8.35 1j1wB1 SER 567 HA -0.02 0.18 0.82 -0.75 4.49 4.71 1j1wB1 SER 567 HB2 -0.02 -0.03 -0.36 -0.04 3.95 3.50 1j1wB1 SER 567 HB3 -0.01 0.07 -0.18 -0.04 3.93 3.76 1j1wB1 ILE 568 H -0.03 0.58 0.18 -0.55 8.25 8.44 1j1wB1 ILE 568 HA -0.11 0.18 1.05 -0.75 4.18 4.55 1j1wB1 ILE 568 HB -0.02 0.03 0.11 -0.04 1.89 1.97 1j1wB1 ILE 568 HG12 0.22 0.04 -0.08 -0.04 1.49 1.64 1j1wB1 ILE 568 HG13 0.07 -0.11 -0.21 -0.04 1.21 0.93 1j1wB1 ILE 568 HG23 -0.17 -0.00 -0.25 -0.04 0.93 0.47 1j1wB1 ILE 568 HD13 0.12 0.01 -0.06 -0.04 0.88 0.91 1j1wB1 VAL 569 H -0.33 0.72 0.25 -0.55 8.24 8.33 1j1wB1 VAL 569 HA -0.12 0.30 0.84 -0.75 4.13 4.39 1j1wB1 VAL 569 HB -0.19 0.03 0.16 -0.04 2.12 2.08 1j1wB1 VAL 569 HG13 -0.11 -0.02 -0.47 -0.04 0.97 0.33 1j1wB1 VAL 569 HG23 -0.11 -0.03 -0.31 -0.04 0.95 0.46 1j1wB1 PRO 570 HA -0.13 0.16 0.50 -0.51 4.44 4.46 1j1wB1 PRO 570 HB2 -0.03 -0.08 0.18 -0.04 2.28 2.30 1j1wB1 PRO 570 HB3 -0.02 0.06 0.07 -0.04 2.02 2.09 1j1wB1 PRO 570 HG2 -0.04 0.02 0.03 -0.04 2.03 2.00 1j1wB1 PRO 570 HG3 -0.06 0.03 -0.07 -0.04 2.03 1.89 1j1wB1 PRO 570 HD2 -0.07 0.31 0.22 -0.04 3.68 4.10 1j1wB1 PRO 570 HD3 -0.09 0.33 -0.06 -0.04 3.65 3.79 1j1wB1 LEU 571 H -0.13 0.26 0.01 -0.55 8.37 7.97 1j1wB1 LEU 571 HA -0.06 0.10 0.28 -0.75 4.35 3.91 1j1wB1 LEU 571 HB2 -0.04 -0.10 -0.10 -0.04 1.64 1.35 1j1wB1 LEU 571 HB3 -0.03 0.19 -0.06 -0.04 1.64 1.70 1j1wB1 LEU 571 HG -0.13 -0.06 -0.13 -0.04 1.64 1.27 1j1wB1 LEU 571 HD13 -0.05 0.03 -0.06 -0.04 0.93 0.81 1j1wB1 LEU 571 HD23 -0.06 0.05 -0.11 -0.04 0.89 0.73 1j1wB1 MET 572 H -0.02 0.62 0.36 -0.55 8.47 8.88 1j1wB1 MET 572 HA 0.00 0.06 0.53 -0.75 4.52 4.35 1j1wB1 MET 572 HB2 -0.01 0.05 0.18 -0.04 2.15 2.33 1j1wB1 MET 572 HB3 -0.00 -0.04 0.21 -0.04 2.03 2.16 1j1wB1 MET 572 HG2 -0.00 0.03 0.06 -0.04 2.63 2.67 1j1wB1 MET 572 HG3 -0.02 0.01 0.13 -0.04 2.56 2.64 1j1wB1 MET 572 HE3 0.00 0.03 -0.09 -0.04 2.10 2.00 1j1wB1 SER 573 H 0.01 0.59 -0.34 -0.55 8.46 8.17 1j1wB1 SER 573 HA 0.02 -0.02 0.37 -0.75 4.49 4.11 1j1wB1 SER 573 HB2 0.02 0.04 0.02 -0.04 3.95 3.98 1j1wB1 SER 573 HB3 0.01 0.12 0.19 -0.04 3.93 4.21 1j1wB1 GLY 574 H 0.03 0.09 0.17 -0.55 8.43 8.17 1j1wB1 GLY 574 HA2 0.08 -0.00 0.41 -0.51 4.01 3.99 1j1wB1 GLY 574 HA3 0.07 -0.02 0.39 -0.51 4.01 3.94 1j1wB1 GLY 575 H 0.04 -0.14 -0.64 -0.55 8.43 7.14 1j1wB1 GLY 575 HA2 0.13 0.41 0.75 -0.51 4.01 4.79 1j1wB1 GLY 575 HA3 0.02 -0.02 0.35 -0.51 4.01 3.85 1j1wB1 GLY 576 H -0.06 0.12 -0.18 -0.55 8.43 7.76 1j1wB1 GLY 576 HA2 -0.47 0.10 0.83 -0.51 4.01 3.96 1j1wB1 GLY 576 HA3 -0.47 0.06 0.31 -0.51 4.01 3.41 1j1wB1 LEU 577 H -0.42 0.68 0.21 -0.55 8.37 8.30 1j1wB1 LEU 577 HA -0.14 0.13 0.94 -0.75 4.35 4.52 1j1wB1 LEU 577 HB2 -0.14 0.05 -0.01 -0.04 1.64 1.50 1j1wB1 LEU 577 HB3 -0.19 -0.06 0.14 -0.04 1.64 1.49 1j1wB1 LEU 577 HG -0.09 -0.05 -0.24 -0.04 1.64 1.21 1j1wB1 LEU 577 HD13 -0.05 0.03 -0.08 -0.04 0.93 0.79 1j1wB1 LEU 577 HD23 -0.07 0.03 -0.32 -0.04 0.89 0.49 1j1wB1 PHE 578 H 0.08 1.06 0.31 -0.55 8.34 9.24 1j1wB1 PHE 578 HA -0.04 0.17 1.09 -0.75 4.62 5.09 1j1wB1 PHE 578 HB2 -0.01 -0.04 0.18 -0.04 3.15 3.24 1j1wB1 PHE 578 HB3 -0.01 0.05 0.09 -0.04 3.06 3.15 1j1wB1 PHE 578 HD2 -0.04 0.06 -0.14 -0.04 7.28 7.13 1j1wB1 PHE 578 HE2 -0.16 0.05 -0.09 -0.04 7.38 7.14 1j1wB1 PHE 578 HZ -0.24 0.05 -0.07 -0.04 7.32 7.02 1j1wB1 GLU 579 H -0.03 0.31 0.11 -0.55 8.60 8.44 1j1wB1 GLU 579 HA 0.00 0.15 0.61 -0.75 4.29 4.29 1j1wB1 GLU 579 HB2 -0.02 0.09 -0.03 -0.04 2.09 2.09 1j1wB1 GLU 579 HB3 -0.01 -0.03 -0.04 -0.04 1.99 1.87 1j1wB1 GLU 579 HG2 -0.03 -0.04 -0.12 -0.04 2.34 2.11 1j1wB1 GLU 579 HG3 -0.06 0.03 -0.16 -0.04 2.34 2.11 1j1wB1 THR 580 H 0.02 0.28 0.23 -0.55 8.28 8.26 1j1wB1 THR 580 HA 0.03 0.14 0.30 -0.75 4.39 4.11 1j1wB1 THR 580 HB 0.07 -0.08 0.24 -0.04 4.32 4.51 1j1wB1 THR 580 HG23 0.09 -0.05 -0.21 -0.04 1.22 1.01 1j1wB1 GLY 581 H 0.02 0.10 0.14 -0.55 8.43 8.15 1j1wB1 GLY 581 HA2 -0.03 0.50 0.75 -0.51 4.01 4.72 1j1wB1 GLY 581 HA3 -0.06 -0.11 0.40 -0.51 4.01 3.73 1j1wB1 ALA 582 H -0.04 0.56 -0.12 -0.55 8.40 8.25 1j1wB1 ALA 582 HA -0.02 0.10 0.37 -0.75 4.34 4.04 1j1wB1 ALA 582 HB3 -0.03 -0.01 -0.04 -0.04 1.41 1.30 1j1wB1 GLY 583 H -0.02 -0.05 -0.92 -0.55 8.43 6.89 1j1wB1 GLY 583 HA2 0.00 0.19 0.69 -0.51 4.01 4.38 1j1wB1 GLY 583 HA3 -0.03 -0.06 0.24 -0.51 4.01 3.65 1j1wB1 GLY 584 H 0.07 0.13 0.12 -0.55 8.43 8.20 1j1wB1 GLY 584 HA2 0.10 0.16 0.84 -0.51 4.01 4.61 1j1wB1 GLY 584 HA3 0.08 -0.02 0.35 -0.51 4.01 3.91 1j1wB1 SER 585 H 0.07 0.03 0.03 -0.55 8.46 8.05 1j1wB1 SER 585 HA -0.06 0.10 0.42 -0.75 4.49 4.20 1j1wB1 SER 585 HB2 -0.03 -0.00 0.03 -0.04 3.95 3.92 1j1wB1 SER 585 HB3 -0.12 -0.14 0.13 -0.04 3.93 3.75 1j1wB1 ALA 586 H -0.00 -0.06 0.09 -0.55 8.40 7.88 1j1wB1 ALA 586 HA 0.03 0.34 0.94 -0.75 4.34 4.89 1j1wB1 ALA 586 HB3 -0.05 0.05 0.09 -0.04 1.41 1.45 1j1wB1 PRO 587 HA 0.14 0.03 0.40 -0.51 4.44 4.50 1j1wB1 PRO 587 HB2 0.05 0.04 0.13 -0.04 2.28 2.45 1j1wB1 PRO 587 HB3 0.08 0.09 0.06 -0.04 2.02 2.22 1j1wB1 PRO 587 HG2 0.05 0.16 0.04 -0.04 2.03 2.24 1j1wB1 PRO 587 HG3 0.08 -0.02 0.03 -0.04 2.03 2.08 1j1wB1 PRO 587 HD2 0.03 0.22 0.10 -0.04 3.68 3.99 1j1wB1 PRO 587 HD3 0.05 0.12 -0.36 -0.04 3.65 3.42 1j1wB1 LYS 588 H 0.04 0.19 -0.13 -0.55 8.42 7.97 1j1wB1 LYS 588 HA 0.07 0.07 0.41 -0.75 4.32 4.12 1j1wB1 LYS 588 HB2 0.05 0.00 0.03 -0.04 1.87 1.92 1j1wB1 LYS 588 HB3 0.08 0.09 0.05 -0.04 1.79 1.97 1j1wB1 LYS 588 HG2 0.02 0.04 0.06 -0.04 1.46 1.53 1j1wB1 LYS 588 HG3 0.03 -0.08 0.07 -0.04 1.46 1.43 1j1wB1 LYS 588 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 1j1wB1 LYS 588 HD3 0.01 0.05 0.03 -0.04 1.68 1.73 1j1wB1 LYS 588 HE2 0.01 0.12 0.05 -0.04 2.99 3.13 1j1wB1 LYS 588 HE3 0.02 -0.07 0.04 -0.04 2.99 2.94 1j1wB1 HIS 589 H 0.15 0.39 -0.27 -0.55 8.41 8.13 1j1wB1 HIS 589 HA 0.15 0.09 0.49 -0.75 4.63 4.61 1j1wB1 HIS 589 HB2 0.19 0.13 0.24 -0.04 3.26 3.78 1j1wB1 HIS 589 HB3 0.18 -0.07 0.09 -0.04 3.20 3.37 1j1wB1 HIS 589 HD2 0.14 0.02 -0.11 -0.04 6.97 6.97 1j1wB1 HIS 589 HE1 0.00 0.04 -0.04 -0.04 7.75 7.71 1j1wB1 VAL 590 H 0.18 0.55 -0.15 -0.55 8.24 8.27 1j1wB1 VAL 590 HA 0.17 0.12 0.67 -0.75 4.13 4.33 1j1wB1 VAL 590 HB 0.26 0.15 0.15 -0.04 2.12 2.64 1j1wB1 VAL 590 HG13 0.25 0.02 -0.07 -0.04 0.97 1.13 1j1wB1 VAL 590 HG23 0.00 -0.02 -0.08 -0.04 0.95 0.82 1j1wB1 GLN 591 H 0.13 0.27 0.03 -0.55 8.47 8.36 1j1wB1 GLN 591 HA 0.05 0.06 0.37 -0.75 4.36 4.09 1j1wB1 GLN 591 HB2 0.06 0.15 0.20 -0.04 2.15 2.52 1j1wB1 GLN 591 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 1j1wB1 GLN 591 HG2 -0.01 -0.00 -0.01 -0.04 2.40 2.34 1j1wB1 GLN 591 HG3 0.07 0.24 0.03 -0.04 2.39 2.69 1j1wB1 GLN 591 HE21 0.01 0.04 -0.08 -0.04 6.97 6.90 1j1wB1 GLN 591 HE22 0.02 -0.13 -0.36 -0.04 7.69 7.19 1j1wB1 GLN 592 H 0.15 0.40 -0.15 -0.55 8.47 8.32 1j1wB1 GLN 592 HA 0.07 0.07 0.51 -0.75 4.36 4.26 1j1wB1 GLN 592 HB2 0.12 0.01 0.13 -0.04 2.15 2.37 1j1wB1 GLN 592 HB3 0.19 0.06 0.16 -0.04 2.02 2.38 1j1wB1 GLN 592 HG2 0.19 -0.05 -0.08 -0.04 2.40 2.42 1j1wB1 GLN 592 HG3 0.07 -0.02 0.09 -0.04 2.39 2.50 1j1wB1 GLN 592 HE21 -0.08 0.28 0.07 -0.04 6.97 7.19 1j1wB1 GLN 592 HE22 -0.03 -0.05 0.04 -0.04 7.69 7.60 1j1wB1 PHE 593 H 0.28 0.20 -0.20 -0.55 8.34 8.06 1j1wB1 PHE 593 HA 0.06 -0.10 0.44 -0.75 4.62 4.28 1j1wB1 PHE 593 HB2 0.04 0.07 0.18 -0.04 3.15 3.40 1j1wB1 PHE 593 HB3 0.03 0.04 0.17 -0.04 3.06 3.25 1j1wB1 PHE 593 HD2 -0.01 -0.07 -0.33 -0.04 7.28 6.84 1j1wB1 PHE 593 HE2 -0.04 0.05 -0.15 -0.04 7.38 7.19 1j1wB1 PHE 593 HZ -0.03 0.10 -0.28 -0.04 7.32 7.07 1j1wB1 LEU 594 H 0.13 0.58 -0.17 -0.55 8.37 8.36 1j1wB1 LEU 594 HA -0.16 0.06 0.54 -0.75 4.35 4.03 1j1wB1 LEU 594 HB2 0.04 0.04 0.09 -0.04 1.64 1.77 1j1wB1 LEU 594 HB3 -0.00 0.03 0.21 -0.04 1.64 1.83 1j1wB1 LEU 594 HG 0.18 0.07 0.03 -0.04 1.64 1.89 1j1wB1 LEU 594 HD13 0.12 -0.03 -0.00 -0.04 0.93 0.97 1j1wB1 LEU 594 HD23 0.04 -0.00 -0.10 -0.04 0.89 0.79 1j1wB1 GLU 595 H -0.01 0.22 -0.64 -0.55 8.60 7.62 1j1wB1 GLU 595 HA -0.04 0.16 1.04 -0.75 4.29 4.71 1j1wB1 GLU 595 HB2 0.01 -0.04 0.23 -0.04 2.09 2.25 1j1wB1 GLU 595 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 1j1wB1 GLU 595 HG2 -0.02 0.01 -0.04 -0.04 2.34 2.25 1j1wB1 GLU 595 HG3 0.00 0.18 -0.09 -0.04 2.34 2.39 1j1wB1 GLU 596 H 0.02 0.52 0.33 -0.55 8.60 8.93 1j1wB1 GLU 596 HA -0.00 0.39 0.71 -0.75 4.29 4.63 1j1wB1 GLU 596 HB2 0.08 -0.04 0.15 -0.04 2.09 2.25 1j1wB1 GLU 596 HB3 0.06 -0.11 0.07 -0.04 1.99 1.96 1j1wB1 GLU 596 HG2 -0.00 0.09 0.06 -0.04 2.34 2.45 1j1wB1 GLU 596 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 1j1wB1 GLY 597 H -0.05 0.14 0.18 -0.55 8.43 8.15 1j1wB1 GLY 597 HA2 -0.42 0.10 0.36 -0.51 4.01 3.54 1j1wB1 GLY 597 HA3 -0.09 0.34 0.74 -0.51 4.01 4.49 1j1wB1 TYR 598 H 0.24 0.10 -0.02 -0.55 8.29 8.06 1j1wB1 TYR 598 HA 0.15 0.19 0.86 -0.75 4.56 5.01 1j1wB1 TYR 598 HB2 0.05 0.03 -0.21 -0.04 3.06 2.89 1j1wB1 TYR 598 HB3 0.07 -0.03 -0.06 -0.04 2.98 2.91 1j1wB1 TYR 598 HD2 0.04 -0.08 -0.29 -0.04 7.15 6.78 1j1wB1 TYR 598 HE2 0.01 0.06 -0.32 -0.04 6.85 6.57 1j1wB1 LEU 599 H -0.41 0.19 0.04 -0.55 8.37 7.64 1j1wB1 LEU 599 HA 0.05 0.19 0.96 -0.75 4.35 4.79 1j1wB1 LEU 599 HB2 -0.32 0.09 -0.06 -0.04 1.64 1.31 1j1wB1 LEU 599 HB3 -0.19 -0.06 0.20 -0.04 1.64 1.55 1j1wB1 LEU 599 HG -0.01 -0.11 -0.09 -0.04 1.64 1.39 1j1wB1 LEU 599 HD13 -0.17 0.01 0.05 -0.04 0.93 0.78 1j1wB1 LEU 599 HD23 -0.25 0.00 -0.03 -0.04 0.89 0.57 1j1wB1 ARG 600 H 0.01 0.17 0.03 -0.55 8.46 8.11 1j1wB1 ARG 600 HA 0.02 0.24 0.54 -0.75 4.34 4.39 1j1wB1 ARG 600 HB2 0.04 0.11 0.13 -0.04 1.90 2.15 1j1wB1 ARG 600 HB3 0.37 0.13 0.04 -0.04 1.80 2.29 1j1wB1 ARG 600 HG2 -0.12 -0.13 0.08 -0.04 1.67 1.45 1j1wB1 ARG 600 HG3 -0.33 -0.07 -0.09 -0.04 1.67 1.15 1j1wB1 ARG 600 HD2 0.08 0.05 0.04 -0.04 3.22 3.35 1j1wB1 ARG 600 HD3 0.11 0.15 0.04 -0.04 3.22 3.48 1j1wB1 TRP 601 H -0.04 -0.05 -0.39 -0.55 7.97 6.94 1j1wB1 TRP 601 HA -0.05 -0.02 0.39 -0.75 4.62 4.19 1j1wB1 TRP 601 HB2 0.08 -0.11 0.03 -0.04 3.23 3.19 1j1wB1 TRP 601 HB3 -0.09 0.04 -0.03 -0.04 3.23 3.11 1j1wB1 TRP 601 HD1 -0.04 -0.00 -0.44 -0.04 7.22 6.69 1j1wB1 TRP 601 HE1 -0.02 -0.02 -0.16 -0.04 10.20 9.96 1j1wB1 TRP 601 HE3 0.37 -0.04 0.01 -0.04 7.59 7.89 1j1wB1 TRP 601 HZ2 -0.02 0.00 -0.04 -0.04 7.44 7.34 1j1wB1 TRP 601 HZ3 -0.02 0.06 -0.14 -0.04 7.13 6.99 1j1wB1 TRP 601 HH2 -0.01 0.14 -0.11 -0.04 7.19 7.17 1j1wB1 ASP 602 H -0.58 0.07 0.19 -0.55 8.40 7.53 1j1wB1 ASP 602 HA -0.22 0.21 0.67 -0.75 4.63 4.54 1j1wB1 ASP 602 HB2 -0.23 0.17 0.13 -0.04 2.71 2.74 1j1wB1 ASP 602 HB3 -0.41 -0.13 0.11 -0.04 2.70 2.22 1j1wB1 SER 603 H -0.24 0.30 0.14 -0.55 8.46 8.11 1j1wB1 SER 603 HA -0.11 0.14 0.77 -0.75 4.49 4.53 1j1wB1 SER 603 HB2 -0.20 0.10 0.07 -0.04 3.95 3.87 1j1wB1 SER 603 HB3 -0.10 -0.04 0.15 -0.04 3.93 3.90 1j1wB1 LEU 604 H -0.40 0.15 -0.37 -0.55 8.37 7.20 1j1wB1 LEU 604 HA -0.59 0.08 0.34 -0.75 4.35 3.43 1j1wB1 LEU 604 HB2 -0.19 0.03 0.01 -0.04 1.64 1.45 1j1wB1 LEU 604 HB3 -0.21 0.02 -0.09 -0.04 1.64 1.32 1j1wB1 LEU 604 HG -0.08 0.02 -0.16 -0.04 1.64 1.38 1j1wB1 LEU 604 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.93 1j1wB1 LEU 604 HD23 -0.13 0.03 -0.05 -0.04 0.89 0.70 1j1wB1 GLY 605 H -0.27 0.05 -0.38 -0.55 8.43 7.28 1j1wB1 GLY 605 HA2 -0.09 0.32 0.45 -0.51 4.01 4.17 1j1wB1 GLY 605 HA3 -0.10 -0.07 0.12 -0.51 4.01 3.45 1j1wB1 GLU 606 H -0.13 0.09 -0.31 -0.55 8.60 7.71 1j1wB1 GLU 606 HA 0.07 0.07 0.38 -0.75 4.29 4.06 1j1wB1 GLU 606 HB2 -0.02 0.17 0.08 -0.04 2.09 2.28 1j1wB1 GLU 606 HB3 0.21 0.01 -0.05 -0.04 1.99 2.13 1j1wB1 GLU 606 HG2 0.19 0.02 -0.05 -0.04 2.34 2.45 1j1wB1 GLU 606 HG3 0.12 -0.09 -0.04 -0.04 2.34 2.29 1j1wB1 PHE 607 H -0.33 0.37 -0.12 -0.55 8.34 7.70 1j1wB1 PHE 607 HA -0.12 0.01 0.29 -0.75 4.62 4.04 1j1wB1 PHE 607 HB2 -0.09 0.11 0.01 -0.04 3.15 3.13 1j1wB1 PHE 607 HB3 -0.17 0.02 -0.04 -0.04 3.06 2.83 1j1wB1 PHE 607 HD2 -0.07 -0.01 -0.08 -0.04 7.28 7.07 1j1wB1 PHE 607 HE2 0.06 0.00 -0.11 -0.04 7.38 7.29 1j1wB1 PHE 607 HZ 0.12 -0.04 -0.16 -0.04 7.32 7.19 1j1wB1 LEU 608 H 0.03 0.44 -0.46 -0.55 8.37 7.83 1j1wB1 LEU 608 HA 0.00 0.05 0.46 -0.75 4.35 4.10 1j1wB1 LEU 608 HB2 0.00 0.26 0.10 -0.04 1.64 1.97 1j1wB1 LEU 608 HB3 0.01 -0.08 -0.04 -0.04 1.64 1.49 1j1wB1 LEU 608 HG -0.02 0.32 -0.02 -0.04 1.64 1.88 1j1wB1 LEU 608 HD13 -0.02 -0.01 -0.18 -0.04 0.93 0.69 1j1wB1 LEU 608 HD23 0.01 -0.05 -0.12 -0.04 0.89 0.68 1j1wB1 ALA 609 H 0.03 0.46 -0.04 -0.55 8.40 8.31 1j1wB1 ALA 609 HA 0.09 0.03 0.31 -0.75 4.34 4.01 1j1wB1 ALA 609 HB3 0.08 0.05 0.01 -0.04 1.41 1.51 1j1wB1 LEU 610 H 0.05 0.83 -0.15 -0.55 8.37 8.56 1j1wB1 LEU 610 HA 0.01 0.01 0.38 -0.75 4.35 3.98 1j1wB1 LEU 610 HB2 0.08 0.02 0.03 -0.04 1.64 1.73 1j1wB1 LEU 610 HB3 -0.05 0.04 0.09 -0.04 1.64 1.67 1j1wB1 LEU 610 HG 0.03 0.00 -0.19 -0.04 1.64 1.44 1j1wB1 LEU 610 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 1j1wB1 LEU 610 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.78 1j1wB1 ALA 611 H -0.07 0.52 -0.12 -0.55 8.40 8.18 1j1wB1 ALA 611 HA -0.08 -0.06 0.32 -0.75 4.34 3.77 1j1wB1 ALA 611 HB3 -0.10 0.02 0.08 -0.04 1.41 1.37 1j1wB1 ALA 612 H -0.11 0.12 -1.50 -0.55 8.40 6.36 1j1wB1 ALA 612 HA -0.07 0.08 0.74 -0.75 4.34 4.33 1j1wB1 ALA 612 HB3 0.01 0.06 0.04 -0.04 1.41 1.48 1j1wB1 SER 613 H -0.44 0.54 0.24 -0.55 8.46 8.25 1j1wB1 SER 613 HA -1.00 0.05 0.54 -0.75 4.49 3.33 1j1wB1 SER 613 HB2 -0.29 -0.01 -0.03 -0.04 3.95 3.59 1j1wB1 SER 613 HB3 -0.68 0.04 0.02 -0.04 3.93 3.27 1j1wB1 LEU 614 H -0.13 0.72 -0.05 -0.55 8.37 8.36 1j1wB1 LEU 614 HA -0.02 0.07 0.39 -0.75 4.35 4.05 1j1wB1 LEU 614 HB2 0.00 0.05 -0.08 -0.04 1.64 1.57 1j1wB1 LEU 614 HB3 0.05 0.02 -0.14 -0.04 1.64 1.53 1j1wB1 LEU 614 HG 0.05 0.00 -0.11 -0.04 1.64 1.54 1j1wB1 LEU 614 HD13 0.26 -0.02 -0.24 -0.04 0.93 0.89 1j1wB1 LEU 614 HD23 0.07 0.00 -0.08 -0.04 0.89 0.83 1j1wB1 GLU 615 H -0.07 0.23 -0.67 -0.55 8.60 7.54 1j1wB1 GLU 615 HA 0.01 0.03 0.39 -0.75 4.29 3.97 1j1wB1 GLU 615 HB2 0.00 0.05 -0.00 -0.04 2.09 2.09 1j1wB1 GLU 615 HB3 0.00 0.20 0.08 -0.04 1.99 2.23 1j1wB1 GLU 615 HG2 0.05 -0.01 -0.30 -0.04 2.34 2.03 1j1wB1 GLU 615 HG3 0.02 -0.05 -0.04 -0.04 2.34 2.24 1j1wB1 HIS 616 H 0.04 0.41 -0.02 -0.55 8.41 8.29 1j1wB1 HIS 616 HA 0.09 -0.01 0.32 -0.75 4.63 4.28 1j1wB1 HIS 616 HB2 0.18 0.02 0.13 -0.04 3.26 3.55 1j1wB1 HIS 616 HB3 0.01 0.06 0.08 -0.04 3.20 3.31 1j1wB1 HIS 616 HD2 0.18 0.02 -0.14 -0.04 6.97 6.98 1j1wB1 HIS 616 HE1 0.10 0.01 -0.07 -0.04 7.75 7.75 1j1wB1 LEU 617 H 0.05 0.37 -0.67 -0.55 8.37 7.58 1j1wB1 LEU 617 HA -0.02 0.06 0.32 -0.75 4.35 3.96 1j1wB1 LEU 617 HB2 -0.02 0.13 0.06 -0.04 1.64 1.77 1j1wB1 LEU 617 HB3 -0.02 0.03 0.12 -0.04 1.64 1.74 1j1wB1 LEU 617 HG -0.14 -0.08 -0.17 -0.04 1.64 1.22 1j1wB1 LEU 617 HD13 -0.27 0.02 -0.09 -0.04 0.93 0.55 1j1wB1 LEU 617 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.74 1j1wB1 GLY 618 H 0.01 0.36 -0.01 -0.55 8.43 8.25 1j1wB1 GLY 618 HA2 0.04 -0.14 0.37 -0.51 4.01 3.78 1j1wB1 GLY 618 HA3 0.03 -0.04 0.37 -0.51 4.01 3.85 1j1wB1 ASN 619 H 0.03 0.72 -0.32 -0.55 8.53 8.41 1j1wB1 ASN 619 HA 0.02 0.01 0.52 -0.75 4.76 4.56 1j1wB1 ASN 619 HB2 -0.00 0.09 0.03 -0.04 2.88 2.95 1j1wB1 ASN 619 HB3 -0.01 -0.04 -0.07 -0.04 2.79 2.64 1j1wB1 ASN 619 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.93 1j1wB1 ASN 619 HD22 0.01 0.04 0.05 -0.04 7.74 7.80 1j1wB1 ALA 620 H 0.00 0.64 0.09 -0.55 8.40 8.59 1j1wB1 ALA 620 HA -0.06 -0.02 0.58 -0.75 4.34 4.09 1j1wB1 ALA 620 HB3 -0.03 -0.01 0.18 -0.04 1.41 1.51 1j1wB1 TYR 621 H 0.20 0.28 -0.59 -0.55 8.29 7.62 1j1wB1 TYR 621 HA -0.01 0.16 0.87 -0.75 4.56 4.83 1j1wB1 TYR 621 HB2 -0.00 0.06 -0.09 -0.04 3.06 2.98 1j1wB1 TYR 621 HB3 0.00 -0.27 0.12 -0.04 2.98 2.79 1j1wB1 TYR 621 HD2 -0.01 0.01 -0.14 -0.04 7.15 6.96 1j1wB1 TYR 621 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.81 1j1wB1 LYS 622 H 0.18 0.13 0.07 -0.55 8.42 8.25 1j1wB1 LYS 622 HA 0.04 0.19 0.69 -0.75 4.32 4.49 1j1wB1 LYS 622 HB2 0.04 -0.04 0.25 -0.04 1.87 2.08 1j1wB1 LYS 622 HB3 0.03 0.01 0.10 -0.04 1.79 1.89 1j1wB1 LYS 622 HG2 0.07 0.01 0.09 -0.04 1.46 1.59 1j1wB1 LYS 622 HG3 0.10 0.03 0.01 -0.04 1.46 1.56 1j1wB1 LYS 622 HD2 0.03 -0.03 0.07 -0.04 1.69 1.72 1j1wB1 LYS 622 HD3 0.05 0.01 0.04 -0.04 1.68 1.74 1j1wB1 LYS 622 HE2 0.05 0.04 0.01 -0.04 2.99 3.05 1j1wB1 LYS 622 HE3 0.03 -0.02 0.13 -0.04 2.99 3.09 1j1wB1 ASN 623 H 0.09 0.41 -0.53 -0.55 8.53 7.95 1j1wB1 ASN 623 HA 0.03 0.31 1.25 -0.75 4.76 5.60 1j1wB1 ASN 623 HB2 0.03 0.05 -0.09 -0.04 2.88 2.83 1j1wB1 ASN 623 HB3 0.02 -0.05 0.10 -0.04 2.79 2.83 1j1wB1 ASN 623 HD21 -0.01 0.33 -0.01 -0.04 7.03 7.30 1j1wB1 ASN 623 HD22 -0.02 0.05 -0.04 -0.04 7.74 7.68 1j1wB1 PRO 624 HA 0.02 0.16 0.54 -0.51 4.44 4.64 1j1wB1 PRO 624 HB2 0.01 -0.04 0.11 -0.04 2.28 2.31 1j1wB1 PRO 624 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1j1wB1 PRO 624 HG2 0.01 0.04 0.08 -0.04 2.03 2.11 1j1wB1 PRO 624 HG3 0.01 0.09 -0.03 -0.04 2.03 2.06 1j1wB1 PRO 624 HD2 0.01 0.01 0.28 -0.04 3.68 3.94 1j1wB1 PRO 624 HD3 0.02 0.51 0.04 -0.04 3.65 4.18 1j1wB1 LYS 625 H 0.00 0.23 0.07 -0.55 8.42 8.17 1j1wB1 LYS 625 HA -0.01 -0.01 0.31 -0.75 4.32 3.85 1j1wB1 LYS 625 HB2 -0.01 0.13 0.05 -0.04 1.87 2.01 1j1wB1 LYS 625 HB3 -0.02 0.03 0.06 -0.04 1.79 1.82 1j1wB1 LYS 625 HG2 -0.01 -0.08 0.09 -0.04 1.46 1.43 1j1wB1 LYS 625 HG3 0.00 -0.01 0.15 -0.04 1.46 1.56 1j1wB1 LYS 625 HD2 -0.00 0.00 0.04 -0.04 1.69 1.69 1j1wB1 LYS 625 HD3 -0.01 0.15 0.04 -0.04 1.68 1.82 1j1wB1 LYS 625 HE2 -0.01 0.17 0.10 -0.04 2.99 3.22 1j1wB1 LYS 625 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.96 1j1wB1 ALA 626 H 0.01 0.09 -0.58 -0.55 8.40 7.37 1j1wB1 ALA 626 HA 0.02 0.05 0.34 -0.75 4.34 4.00 1j1wB1 ALA 626 HB3 0.01 0.11 0.11 -0.04 1.41 1.60 1j1wB1 LEU 627 H 0.02 0.34 -0.06 -0.55 8.37 8.12 1j1wB1 LEU 627 HA 0.02 0.00 0.34 -0.75 4.35 3.96 1j1wB1 LEU 627 HB2 0.02 0.12 0.19 -0.04 1.64 1.93 1j1wB1 LEU 627 HB3 0.02 -0.07 0.06 -0.04 1.64 1.61 1j1wB1 LEU 627 HG 0.02 0.11 0.11 -0.04 1.64 1.84 1j1wB1 LEU 627 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.85 1j1wB1 LEU 627 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1j1wB1 VAL 628 H 0.02 0.40 -0.61 -0.55 8.24 7.49 1j1wB1 VAL 628 HA 0.02 0.09 0.70 -0.75 4.13 4.19 1j1wB1 VAL 628 HB -0.01 0.11 0.09 -0.04 2.12 2.26 1j1wB1 VAL 628 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.69 1j1wB1 VAL 628 HG23 0.00 -0.02 -0.13 -0.04 0.95 0.76 1j1wB1 LEU 629 H 0.03 0.71 0.16 -0.55 8.37 8.73 1j1wB1 LEU 629 HA 0.16 0.03 0.46 -0.75 4.35 4.25 1j1wB1 LEU 629 HB2 0.10 -0.04 0.06 -0.04 1.64 1.72 1j1wB1 LEU 629 HB3 -0.12 0.00 0.07 -0.04 1.64 1.55 1j1wB1 LEU 629 HG 0.01 0.22 0.04 -0.04 1.64 1.87 1j1wB1 LEU 629 HD13 0.13 0.02 -0.11 -0.04 0.93 0.94 1j1wB1 LEU 629 HD23 -0.02 -0.00 -0.12 -0.04 0.89 0.71 1j1wB1 ALA 630 H 0.09 0.28 -0.61 -0.55 8.40 7.61 1j1wB1 ALA 630 HA 0.08 0.07 0.65 -0.75 4.34 4.38 1j1wB1 ALA 630 HB3 0.03 0.04 -0.14 -0.04 1.41 1.30 1j1wB1 SER 631 H 0.05 0.25 -0.24 -0.55 8.46 7.97 1j1wB1 SER 631 HA 0.01 0.04 0.40 -0.75 4.49 4.19 1j1wB1 SER 631 HB2 0.02 0.20 0.26 -0.04 3.95 4.39 1j1wB1 SER 631 HB3 0.03 0.04 0.27 -0.04 3.93 4.24 1j1wB1 THR 632 H 0.12 0.50 -0.23 -0.55 8.28 8.11 1j1wB1 THR 632 HA 0.06 0.08 0.50 -0.75 4.39 4.27 1j1wB1 THR 632 HB 0.25 -0.01 -0.12 -0.04 4.32 4.40 1j1wB1 THR 632 HG23 0.06 0.13 -0.05 -0.04 1.22 1.33 1j1wB1 LEU 633 H 0.19 0.35 -0.34 -0.55 8.37 8.02 1j1wB1 LEU 633 HA -1.21 -0.02 0.30 -0.75 4.35 2.66 1j1wB1 LEU 633 HB2 -0.86 0.14 0.16 -0.04 1.64 1.04 1j1wB1 LEU 633 HB3 -0.23 0.05 0.20 -0.04 1.64 1.61 1j1wB1 LEU 633 HG -0.41 0.06 -0.20 -0.04 1.64 1.04 1j1wB1 LEU 633 HD13 -1.26 -0.04 -0.01 -0.04 0.93 -0.42 1j1wB1 LEU 633 HD23 -0.43 -0.02 -0.07 -0.04 0.89 0.33 1j1wB1 ASP 634 H -0.11 0.75 -0.32 -0.55 8.40 8.17 1j1wB1 ASP 634 HA -0.11 -0.03 0.29 -0.75 4.63 4.02 1j1wB1 ASP 634 HB2 -0.04 0.20 0.09 -0.04 2.71 2.92 1j1wB1 ASP 634 HB3 -0.04 -0.08 -0.05 -0.04 2.70 2.49 1j1wB1 GLN 635 H -0.07 0.30 -0.53 -0.55 8.47 7.63 1j1wB1 GLN 635 HA -0.06 -0.05 0.43 -0.75 4.36 3.93 1j1wB1 GLN 635 HB2 -0.02 0.06 0.17 -0.04 2.15 2.31 1j1wB1 GLN 635 HB3 -0.02 0.14 0.25 -0.04 2.02 2.35 1j1wB1 GLN 635 HG2 -0.04 -0.02 -0.23 -0.04 2.40 2.06 1j1wB1 GLN 635 HG3 -0.04 -0.07 -0.00 -0.04 2.39 2.24 1j1wB1 GLN 635 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.92 1j1wB1 GLN 635 HE22 -0.03 -0.04 -0.04 -0.04 7.69 7.54 1j1wB1 ALA 636 H -0.12 0.60 0.04 -0.55 8.40 8.37 1j1wB1 ALA 636 HA -0.00 -0.01 0.26 -0.75 4.34 3.82 1j1wB1 ALA 636 HB3 -0.13 0.03 -0.17 -0.04 1.41 1.10 1j1wB1 THR 637 H -0.22 0.63 -0.56 -0.55 8.28 7.58 1j1wB1 THR 637 HA -0.19 -0.06 0.29 -0.75 4.39 3.68 1j1wB1 THR 637 HB -0.09 0.23 0.12 -0.04 4.32 4.54 1j1wB1 THR 637 HG23 0.03 -0.05 -0.13 -0.04 1.22 1.03 1j1wB1 GLY 638 H -0.08 0.47 0.05 -0.55 8.43 8.33 1j1wB1 GLY 638 HA2 -0.04 -0.06 0.36 -0.51 4.01 3.76 1j1wB1 GLY 638 HA3 -0.05 0.07 0.36 -0.51 4.01 3.89 1j1wB1 LYS 639 H -0.08 0.53 -0.23 -0.55 8.42 8.09 1j1wB1 LYS 639 HA -0.11 -0.03 0.32 -0.75 4.32 3.74 1j1wB1 LYS 639 HB2 -0.17 0.17 0.06 -0.04 1.87 1.88 1j1wB1 LYS 639 HB3 -0.83 -0.06 0.04 -0.04 1.79 0.89 1j1wB1 LYS 639 HG2 -0.16 -0.03 -0.04 -0.04 1.46 1.19 1j1wB1 LYS 639 HG3 -0.23 0.01 -0.07 -0.04 1.46 1.12 1j1wB1 LYS 639 HD2 -0.53 -0.01 -0.02 -0.04 1.69 1.09 1j1wB1 LYS 639 HD3 -0.32 -0.02 -0.01 -0.04 1.68 1.29 1j1wB1 LYS 639 HE2 -0.13 0.01 -0.05 -0.04 2.99 2.78 1j1wB1 LYS 639 HE3 -0.14 -0.01 -0.04 -0.04 2.99 2.75 1j1wB1 ILE 640 H 0.00 0.72 -0.51 -0.55 8.25 7.91 1j1wB1 ILE 640 HA 0.10 -0.02 0.48 -0.75 4.18 3.99 1j1wB1 ILE 640 HB -0.03 0.32 0.26 -0.04 1.89 2.39 1j1wB1 ILE 640 HG12 -0.03 0.12 -0.10 -0.04 1.49 1.45 1j1wB1 ILE 640 HG13 -0.12 -0.11 -0.07 -0.04 1.21 0.87 1j1wB1 ILE 640 HG23 -0.02 -0.05 -0.29 -0.04 0.93 0.53 1j1wB1 ILE 640 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 1j1wB1 LEU 641 H -0.07 0.48 0.04 -0.55 8.37 8.27 1j1wB1 LEU 641 HA -0.37 0.02 0.45 -0.75 4.35 3.70 1j1wB1 LEU 641 HB2 -0.05 0.10 0.05 -0.04 1.64 1.69 1j1wB1 LEU 641 HB3 -0.16 0.02 0.06 -0.04 1.64 1.52 1j1wB1 LEU 641 HG -0.13 0.06 -0.05 -0.04 1.64 1.48 1j1wB1 LEU 641 HD13 -0.07 -0.01 -0.15 -0.04 0.93 0.67 1j1wB1 LEU 641 HD23 -0.53 -0.02 -0.07 -0.04 0.89 0.22 1j1wB1 ASP 642 H -0.01 0.33 -0.32 -0.55 8.40 7.85 1j1wB1 ASP 642 HA 0.08 0.18 0.70 -0.75 4.63 4.83 1j1wB1 ASP 642 HB2 -0.03 -0.01 0.01 -0.04 2.71 2.64 1j1wB1 ASP 642 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.62 1j1wB1 ASN 643 H 0.01 0.33 -0.18 -0.55 8.53 8.15 1j1wB1 ASN 643 HA 0.03 0.20 0.87 -0.75 4.76 5.10 1j1wB1 ASN 643 HB2 0.10 0.08 0.08 -0.04 2.88 3.09 1j1wB1 ASN 643 HB3 0.04 -0.06 0.13 -0.04 2.79 2.87 1j1wB1 ASN 643 HD21 -0.23 -0.08 -0.01 -0.04 7.03 6.67 1j1wB1 ASN 643 HD22 -0.07 0.06 0.03 -0.04 7.74 7.72 1j1wB1 ASN 644 H -0.01 0.13 -0.43 -0.55 8.53 7.67 1j1wB1 ASN 644 HA -0.03 0.05 0.30 -0.75 4.76 4.32 1j1wB1 ASN 644 HB2 0.01 0.00 -0.35 -0.04 2.88 2.50 1j1wB1 ASN 644 HB3 0.01 0.02 0.23 -0.04 2.79 3.00 1j1wB1 ASN 644 HD21 0.08 0.01 0.00 -0.04 7.03 7.08 1j1wB1 ASN 644 HD22 0.04 -0.04 0.08 -0.04 7.74 7.78 1j1wB1 LYS 645 H -0.08 0.49 -0.00 -0.55 8.42 8.28 1j1wB1 LYS 645 HA -0.22 0.18 0.65 -0.75 4.32 4.18 1j1wB1 LYS 645 HB2 -0.16 -0.03 0.13 -0.04 1.87 1.77 1j1wB1 LYS 645 HB3 -0.52 -0.08 0.17 -0.04 1.79 1.32 1j1wB1 LYS 645 HG2 -0.15 0.02 -0.17 -0.04 1.46 1.13 1j1wB1 LYS 645 HG3 -0.73 -0.07 -0.01 -0.04 1.46 0.62 1j1wB1 LYS 645 HD2 -1.44 -0.10 -0.03 -0.04 1.69 0.08 1j1wB1 LYS 645 HD3 -0.37 0.16 -0.25 -0.04 1.68 1.18 1j1wB1 LYS 645 HE2 -0.10 0.21 -0.04 -0.04 2.99 3.02 1j1wB1 LYS 645 HE3 -0.20 -0.10 -0.02 -0.04 2.99 2.62 1j1wB1 SER 646 H -0.05 0.20 -0.67 -0.55 8.46 7.39 1j1wB1 SER 646 HA -0.02 0.06 0.76 -0.75 4.49 4.53 1j1wB1 SER 646 HB2 -0.04 0.07 -0.05 -0.04 3.95 3.89 1j1wB1 SER 646 HB3 -0.07 -0.01 0.00 -0.04 3.93 3.81 1j1wB1 PRO 647 HA 0.04 -0.05 0.32 -0.51 4.44 4.24 1j1wB1 PRO 647 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 1j1wB1 PRO 647 HB3 -0.02 -0.03 -0.01 -0.04 2.02 1.92 1j1wB1 PRO 647 HG2 -0.08 -0.02 0.02 -0.04 2.03 1.91 1j1wB1 PRO 647 HG3 -0.06 0.30 0.23 -0.04 2.03 2.46 1j1wB1 PRO 647 HD2 -0.06 0.01 0.16 -0.04 3.68 3.75 1j1wB1 PRO 647 HD3 -0.03 0.07 0.30 -0.04 3.65 3.94 1j1wB1 ALA 648 H 0.18 0.06 0.15 -0.55 8.40 8.24 1j1wB1 ALA 648 HA 0.08 0.16 0.58 -0.75 4.34 4.41 1j1wB1 ALA 648 HB3 0.12 -0.00 0.19 -0.04 1.41 1.67 1j1wB1 ARG 649 H 0.01 0.04 0.18 -0.55 8.46 8.14 1j1wB1 ARG 649 HA 0.05 0.23 1.00 -0.75 4.34 4.87 1j1wB1 ARG 649 HB2 -0.01 -0.02 0.13 -0.04 1.90 1.97 1j1wB1 ARG 649 HB3 -0.02 -0.04 -0.01 -0.04 1.80 1.69 1j1wB1 ARG 649 HG2 0.05 0.07 -0.19 -0.04 1.67 1.56 1j1wB1 ARG 649 HG3 0.05 0.00 -0.01 -0.04 1.67 1.66 1j1wB1 ARG 649 HD2 0.06 -0.07 -0.00 -0.04 3.22 3.16 1j1wB1 ARG 649 HD3 0.06 0.02 0.04 -0.04 3.22 3.30 1j1wB1 LYS 650 H -0.14 0.05 0.17 -0.55 8.42 7.95 1j1wB1 LYS 650 HA -0.40 0.16 0.87 -0.75 4.32 4.20 1j1wB1 LYS 650 HB2 -0.10 -0.05 0.08 -0.04 1.87 1.76 1j1wB1 LYS 650 HB3 -0.11 0.14 0.03 -0.04 1.79 1.80 1j1wB1 LYS 650 HG2 -0.12 -0.00 0.05 -0.04 1.46 1.35 1j1wB1 LYS 650 HG3 -0.07 0.02 0.04 -0.04 1.46 1.40 1j1wB1 LYS 650 HD2 -0.08 0.14 0.05 -0.04 1.69 1.76 1j1wB1 LYS 650 HD3 -0.16 -0.74 0.24 -0.04 1.68 0.97 1j1wB1 LYS 650 HE2 -0.07 -0.01 0.06 -0.04 2.99 2.92 1j1wB1 LYS 650 HE3 -0.05 0.02 0.03 -0.04 2.99 2.95 1j1wB1 VAL 651 H -0.27 0.09 0.12 -0.55 8.24 7.63 1j1wB1 VAL 651 HA -0.01 -0.00 0.27 -0.75 4.13 3.63 1j1wB1 VAL 651 HB -0.03 0.01 0.04 -0.04 2.12 2.09 1j1wB1 VAL 651 HG13 0.08 0.03 -0.10 -0.04 0.97 0.94 1j1wB1 VAL 651 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96 1j1wB1 GLY 652 H 0.15 0.13 0.02 -0.55 8.43 8.19 1j1wB1 GLY 652 HA2 0.06 0.04 0.37 -0.51 4.01 3.97 1j1wB1 GLY 652 HA3 0.04 0.22 0.94 -0.51 4.01 4.70 1j1wB1 GLU 653 H 0.09 0.28 -0.05 -0.55 8.60 8.37 1j1wB1 GLU 653 HA 0.09 0.21 1.18 -0.75 4.29 5.02 1j1wB1 GLU 653 HB2 0.07 -0.01 0.13 -0.04 2.09 2.24 1j1wB1 GLU 653 HB3 0.06 0.07 0.03 -0.04 1.99 2.12 1j1wB1 GLU 653 HG2 0.05 -0.04 -0.26 -0.04 2.34 2.05 1j1wB1 GLU 653 HG3 0.04 0.01 0.01 -0.04 2.34 2.36 1j1wB1 ILE 654 H 0.09 0.19 0.13 -0.55 8.25 8.12 1j1wB1 ILE 654 HA 0.08 -0.01 0.34 -0.75 4.18 3.85 1j1wB1 ILE 654 HB 0.07 0.01 -0.54 -0.04 1.89 1.38 1j1wB1 ILE 654 HG12 -0.01 0.15 -0.19 -0.04 1.49 1.39 1j1wB1 ILE 654 HG13 0.09 -0.08 -0.16 -0.04 1.21 1.02 1j1wB1 ILE 654 HG23 0.05 0.02 -0.43 -0.04 0.93 0.53 1j1wB1 ILE 654 HD13 0.11 -0.01 0.01 -0.04 0.88 0.94 1j1wB1 ASP 655 H 0.04 0.24 -0.11 -0.55 8.40 8.03 1j1wB1 ASP 655 HA -0.70 0.08 0.26 -0.75 4.63 3.50 1j1wB1 ASP 655 HB2 -0.16 0.05 -0.20 -0.04 2.71 2.36 1j1wB1 ASP 655 HB3 -0.10 -0.08 -0.03 -0.04 2.70 2.45 1j1wB1 ASN 656 H -0.15 0.04 0.25 -0.55 8.53 8.12 1j1wB1 ASN 656 HA -0.15 0.28 1.07 -0.75 4.76 5.21 1j1wB1 ASN 656 HB2 -0.12 0.09 0.17 -0.04 2.88 2.99 1j1wB1 ASN 656 HB3 -0.07 -0.02 0.16 -0.04 2.79 2.82 1j1wB1 ASN 656 HD21 0.11 -0.15 0.01 -0.04 7.03 6.95 1j1wB1 ASN 656 HD22 -0.05 0.16 0.08 -0.04 7.74 7.88 1j1wB1 ARG 657 H 0.03 0.21 0.19 -0.55 8.46 8.33 1j1wB1 ARG 657 HA 0.32 0.04 0.40 -0.75 4.34 4.34 1j1wB1 ARG 657 HB2 0.18 0.11 0.18 -0.04 1.90 2.33 1j1wB1 ARG 657 HB3 0.17 0.02 -0.00 -0.04 1.80 1.94 1j1wB1 ARG 657 HG2 0.39 -0.08 0.05 -0.04 1.67 1.98 1j1wB1 ARG 657 HG3 0.22 0.16 0.08 -0.04 1.67 2.09 1j1wB1 ARG 657 HD2 0.29 -0.06 -0.07 -0.04 3.22 3.35 1j1wB1 ARG 657 HD3 0.70 -0.02 -0.04 -0.04 3.22 3.82 1j1wB1 GLY 658 H 0.04 0.00 -0.74 -0.55 8.43 7.19 1j1wB1 GLY 658 HA2 0.14 0.03 0.43 -0.51 4.01 4.10 1j1wB1 GLY 658 HA3 0.12 0.32 0.22 -0.51 4.01 4.16 1j1wB1 SER 659 H 0.06 0.27 -0.15 -0.55 8.46 8.09 1j1wB1 SER 659 HA 0.21 0.17 0.55 -0.75 4.49 4.66 1j1wB1 SER 659 HB2 0.12 -0.00 0.15 -0.04 3.95 4.18 1j1wB1 SER 659 HB3 0.03 0.12 0.22 -0.04 3.93 4.26 1j1wB1 HIS 660 H 0.00 0.71 0.12 -0.55 8.41 8.69 1j1wB1 HIS 660 HA 0.18 -0.03 0.30 -0.75 4.63 4.34 1j1wB1 HIS 660 HB2 0.21 -0.03 0.09 -0.04 3.26 3.49 1j1wB1 HIS 660 HB3 0.20 0.06 -0.06 -0.04 3.20 3.35 1j1wB1 HIS 660 HD2 0.43 -0.00 -0.02 -0.04 6.97 7.34 1j1wB1 HIS 660 HE1 0.11 -0.04 0.03 -0.04 7.75 7.81 1j1wB1 PHE 661 H 0.32 0.33 -0.97 -0.55 8.34 7.46 1j1wB1 PHE 661 HA 0.04 0.01 0.43 -0.75 4.62 4.35 1j1wB1 PHE 661 HB2 -0.28 -0.04 0.09 -0.04 3.15 2.88 1j1wB1 PHE 661 HB3 -0.16 0.30 0.23 -0.04 3.06 3.38 1j1wB1 PHE 661 HD2 -1.32 0.07 0.02 -0.04 7.28 6.01 1j1wB1 PHE 661 HE2 -0.91 -0.00 -0.00 -0.04 7.38 6.42 1j1wB1 PHE 661 HZ -0.38 0.12 0.07 -0.04 7.32 7.08 1j1wB1 TYR 662 H 0.03 0.48 0.10 -0.55 8.29 8.35 1j1wB1 TYR 662 HA -1.07 -0.04 0.47 -0.75 4.56 3.17 1j1wB1 TYR 662 HB2 -0.26 0.12 0.24 -0.04 3.06 3.13 1j1wB1 TYR 662 HB3 -0.79 -0.03 0.03 -0.04 2.98 2.15 1j1wB1 TYR 662 HD2 -0.41 0.14 0.08 -0.04 7.15 6.92 1j1wB1 TYR 662 HE2 0.10 -0.04 0.00 -0.04 6.85 6.87 1j1wB1 LEU 663 H -0.11 0.78 -0.21 -0.55 8.37 8.28 1j1wB1 LEU 663 HA -0.28 0.02 0.22 -0.75 4.35 3.56 1j1wB1 LEU 663 HB2 -0.56 -0.04 -0.04 -0.04 1.64 0.96 1j1wB1 LEU 663 HB3 -0.13 0.15 0.09 -0.04 1.64 1.70 1j1wB1 LEU 663 HG -0.39 0.01 -0.31 -0.04 1.64 0.92 1j1wB1 LEU 663 HD13 -1.06 -0.01 -0.12 -0.04 0.93 -0.30 1j1wB1 LEU 663 HD23 -0.47 -0.02 -0.07 -0.04 0.89 0.29 1j1wB1 ALA 664 H -0.03 0.63 -0.17 -0.55 8.40 8.29 1j1wB1 ALA 664 HA 0.12 -0.05 0.34 -0.75 4.34 3.99 1j1wB1 ALA 664 HB3 0.34 0.04 0.14 -0.04 1.41 1.89 1j1wB1 LEU 665 H -0.50 0.85 -0.09 -0.55 8.37 8.08 1j1wB1 LEU 665 HA -0.11 -0.03 0.46 -0.75 4.35 3.92 1j1wB1 LEU 665 HB2 -1.19 -0.01 0.05 -0.04 1.64 0.46 1j1wB1 LEU 665 HB3 -0.99 0.02 0.27 -0.04 1.64 0.89 1j1wB1 LEU 665 HG -0.04 0.01 -0.18 -0.04 1.64 1.39 1j1wB1 LEU 665 HD13 0.01 -0.05 -0.15 -0.04 0.93 0.70 1j1wB1 LEU 665 HD23 -0.25 0.01 -0.02 -0.04 0.89 0.59 1j1wB1 TYR 666 H -0.25 0.89 0.17 -0.55 8.29 8.55 1j1wB1 TYR 666 HA 0.03 -0.05 0.34 -0.75 4.56 4.13 1j1wB1 TYR 666 HB2 -0.06 0.13 0.06 -0.04 3.06 3.16 1j1wB1 TYR 666 HB3 -0.02 -0.11 0.07 -0.04 2.98 2.88 1j1wB1 TYR 666 HD2 -0.01 0.02 -0.14 -0.04 7.15 6.97 1j1wB1 TYR 666 HE2 0.04 0.06 -0.08 -0.04 6.85 6.82 1j1wB1 TRP 667 H 0.27 0.56 -0.58 -0.55 7.97 7.68 1j1wB1 TRP 667 HA 0.03 -0.04 0.41 -0.75 4.62 4.27 1j1wB1 TRP 667 HB2 -0.17 0.23 0.03 -0.04 3.23 3.28 1j1wB1 TRP 667 HB3 0.12 0.05 0.04 -0.04 3.23 3.41 1j1wB1 TRP 667 HD1 -0.01 -0.07 -0.08 -0.04 7.22 7.02 1j1wB1 TRP 667 HE1 -0.05 -0.03 0.06 -0.04 10.20 10.14 1j1wB1 TRP 667 HE3 -1.15 0.03 -0.14 -0.04 7.59 6.28 1j1wB1 TRP 667 HZ2 -0.04 0.19 0.01 -0.04 7.44 7.56 1j1wB1 TRP 667 HZ3 -0.45 -0.04 -0.10 -0.04 7.13 6.50 1j1wB1 TRP 667 HH2 -0.09 -0.02 -0.07 -0.04 7.19 6.98 1j1wB1 ALA 668 H 0.49 0.63 0.04 -0.55 8.40 9.01 1j1wB1 ALA 668 HA 0.37 -0.00 0.42 -0.75 4.34 4.38 1j1wB1 ALA 668 HB3 0.24 0.02 0.18 -0.04 1.41 1.82 1j1wB1 GLN 669 H 0.19 0.59 -0.11 -0.55 8.47 8.59 1j1wB1 GLN 669 HA 0.10 0.00 0.31 -0.75 4.36 4.02 1j1wB1 GLN 669 HB2 0.14 0.05 0.03 -0.04 2.15 2.34 1j1wB1 GLN 669 HB3 0.08 -0.03 -0.06 -0.04 2.02 1.97 1j1wB1 GLN 669 HG2 0.10 -0.04 0.05 -0.04 2.40 2.47 1j1wB1 GLN 669 HG3 0.14 0.26 -0.00 -0.04 2.39 2.75 1j1wB1 GLN 669 HE21 0.14 -0.03 -0.05 -0.04 6.97 6.98 1j1wB1 GLN 669 HE22 0.17 0.03 -0.07 -0.04 7.69 7.79 1j1wB1 ALA 670 H 0.17 0.56 -0.23 -0.55 8.40 8.36 1j1wB1 ALA 670 HA 0.06 -0.03 0.28 -0.75 4.34 3.89 1j1wB1 ALA 670 HB3 0.15 0.01 0.11 -0.04 1.41 1.65 1j1wB1 LEU 671 H 0.07 0.53 -0.50 -0.55 8.37 7.93 1j1wB1 LEU 671 HA -0.04 -0.02 0.54 -0.75 4.35 4.07 1j1wB1 LEU 671 HB2 -0.29 0.20 0.13 -0.04 1.64 1.64 1j1wB1 LEU 671 HB3 -0.38 -0.11 -0.16 -0.04 1.64 0.95 1j1wB1 LEU 671 HG -0.22 0.15 -0.05 -0.04 1.64 1.48 1j1wB1 LEU 671 HD13 -1.64 -0.01 -0.06 -0.04 0.93 -0.82 1j1wB1 LEU 671 HD23 -0.16 -0.05 -0.10 -0.04 0.89 0.54 1j1wB1 ALA 672 H 0.05 0.74 0.10 -0.55 8.40 8.74 1j1wB1 ALA 672 HA 0.03 0.04 0.51 -0.75 4.34 4.16 1j1wB1 ALA 672 HB3 0.08 -0.04 -0.01 -0.04 1.41 1.40 1j1wB1 ALA 673 H 0.02 0.13 -1.15 -0.55 8.40 6.86 1j1wB1 ALA 673 HA 0.02 0.12 0.81 -0.75 4.34 4.53 1j1wB1 ALA 673 HB3 0.03 -0.02 -0.06 -0.04 1.41 1.32 1j1wB1 GLN 674 H 0.00 0.42 0.06 -0.55 8.47 8.41 1j1wB1 GLN 674 HA 0.01 0.20 0.92 -0.75 4.36 4.73 1j1wB1 GLN 674 HB2 0.00 -0.38 0.22 -0.04 2.15 1.94 1j1wB1 GLN 674 HB3 0.01 0.14 0.10 -0.04 2.02 2.23 1j1wB1 GLN 674 HG2 -0.01 -0.02 0.11 -0.04 2.40 2.44 1j1wB1 GLN 674 HG3 -0.01 0.46 0.34 -0.04 2.39 3.14 1j1wB1 GLN 674 HE21 -0.03 -0.10 -0.00 -0.04 6.97 6.80 1j1wB1 GLN 674 HE22 -0.03 0.07 -0.01 -0.04 7.69 7.68 1j1wB1 THR 675 H 0.00 0.09 0.14 -0.55 8.28 7.96 1j1wB1 THR 675 HA -0.00 0.18 0.61 -0.75 4.39 4.43 1j1wB1 THR 675 HB 0.00 -0.03 0.11 -0.04 4.32 4.36 1j1wB1 THR 675 HG23 0.00 0.02 -0.27 -0.04 1.22 0.93 1j1wB1 GLU 676 H -0.00 0.10 0.09 -0.55 8.60 8.25 1j1wB1 GLU 676 HA 0.00 0.13 0.51 -0.75 4.29 4.17 1j1wB1 GLU 676 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.15 1j1wB1 GLU 676 HB3 -0.00 0.03 -0.04 -0.04 1.99 1.94 1j1wB1 GLU 676 HG2 0.00 -0.05 0.05 -0.04 2.34 2.31 1j1wB1 GLU 676 HG3 0.00 0.07 0.03 -0.04 2.34 2.40 1j1wB1 ASP 677 H -0.01 0.12 -0.32 -0.55 8.40 7.64 1j1wB1 ASP 677 HA -0.01 0.18 0.68 -0.75 4.63 4.73 1j1wB1 ASP 677 HB2 -0.01 0.10 -0.16 -0.04 2.71 2.60 1j1wB1 ASP 677 HB3 -0.03 0.01 0.09 -0.04 2.70 2.73 1j1wB1 LYS 678 H -0.00 0.27 -0.03 -0.55 8.42 8.10 1j1wB1 LYS 678 HA -0.00 0.16 0.35 -0.75 4.32 4.07 1j1wB1 LYS 678 HB2 -0.00 0.08 0.08 -0.04 1.87 1.99 1j1wB1 LYS 678 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.80 1j1wB1 LYS 678 HG2 -0.00 -0.00 -0.36 -0.04 1.46 1.06 1j1wB1 LYS 678 HG3 0.00 0.05 0.01 -0.04 1.46 1.47 1j1wB1 LYS 678 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 1j1wB1 LYS 678 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.58 1j1wB1 LYS 678 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1j1wB1 LYS 678 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1j1wB1 GLU 679 H -0.00 0.05 -0.27 -0.55 8.60 7.83 1j1wB1 GLU 679 HA -0.00 0.09 0.35 -0.75 4.29 3.98 1j1wB1 GLU 679 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.11 1j1wB1 GLU 679 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.99 1j1wB1 GLU 679 HG2 -0.00 0.07 -0.06 -0.04 2.34 2.30 1j1wB1 GLU 679 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.32 1j1wB1 LEU 680 H -0.01 0.05 -0.15 -0.55 8.37 7.72 1j1wB1 LEU 680 HA 0.04 0.10 0.27 -0.75 4.35 4.01 1j1wB1 LEU 680 HB2 -0.06 0.00 0.08 -0.04 1.64 1.62 1j1wB1 LEU 680 HB3 -0.17 0.07 -0.13 -0.04 1.64 1.37 1j1wB1 LEU 680 HG -0.09 0.10 -0.03 -0.04 1.64 1.57 1j1wB1 LEU 680 HD13 -0.03 -0.04 0.01 -0.04 0.93 0.83 1j1wB1 LEU 680 HD23 -0.12 -0.00 -0.02 -0.04 0.89 0.70 1j1wB1 GLN 681 H -0.01 0.39 -0.25 -0.55 8.47 8.06 1j1wB1 GLN 681 HA 0.01 0.04 0.14 -0.75 4.36 3.80 1j1wB1 GLN 681 HB2 -0.00 0.09 0.05 -0.04 2.15 2.25 1j1wB1 GLN 681 HB3 0.00 -0.05 0.12 -0.04 2.02 2.05 1j1wB1 GLN 681 HG2 0.01 -0.04 -0.37 -0.04 2.40 1.96 1j1wB1 GLN 681 HG3 0.01 0.01 -0.06 -0.04 2.39 2.31 1j1wB1 GLN 681 HE21 0.01 -0.10 -0.10 -0.04 6.97 6.73 1j1wB1 GLN 681 HE22 0.01 0.07 -0.12 -0.04 7.69 7.61 1j1wB1 ALA 682 H 0.01 0.48 -0.37 -0.55 8.40 7.98 1j1wB1 ALA 682 HA 0.01 0.01 0.64 -0.75 4.34 4.25 1j1wB1 ALA 682 HB3 0.00 -0.01 0.14 -0.04 1.41 1.50 1j1wB1 GLN 683 H 0.03 0.68 0.12 -0.55 8.47 8.75 1j1wB1 GLN 683 HA -0.05 0.07 0.74 -0.75 4.36 4.36 1j1wB1 GLN 683 HB2 -0.07 -0.02 0.22 -0.04 2.15 2.24 1j1wB1 GLN 683 HB3 -0.02 -0.07 0.11 -0.04 2.02 1.99 1j1wB1 GLN 683 HG2 0.05 0.17 -0.05 -0.04 2.40 2.53 1j1wB1 GLN 683 HG3 0.12 0.02 0.07 -0.04 2.39 2.56 1j1wB1 GLN 683 HE21 -0.00 0.04 -0.01 -0.04 6.97 6.96 1j1wB1 GLN 683 HE22 0.01 -0.14 -0.27 -0.04 7.69 7.24 1j1wB1 PHE 684 H 0.04 -0.05 -0.56 -0.55 8.34 7.23 1j1wB1 PHE 684 HA -0.17 0.11 0.54 -0.75 4.62 4.35 1j1wB1 PHE 684 HB2 -0.12 0.31 -0.27 -0.04 3.15 3.03 1j1wB1 PHE 684 HB3 -0.12 -0.04 -0.01 -0.04 3.06 2.85 1j1wB1 PHE 684 HD2 -0.25 -0.03 0.00 -0.04 7.28 6.96 1j1wB1 PHE 684 HE2 -1.15 -0.03 0.03 -0.04 7.38 6.19 1j1wB1 PHE 684 HZ -1.19 -0.07 0.04 -0.04 7.32 6.07 1j1wB1 THR 685 H 0.02 0.16 0.13 -0.55 8.28 8.04 1j1wB1 THR 685 HA 0.04 0.07 0.60 -0.75 4.39 4.35 1j1wB1 THR 685 HB 0.01 -0.06 0.08 -0.04 4.32 4.31 1j1wB1 THR 685 HG23 0.03 0.20 0.24 -0.04 1.22 1.65 1j1wB1 GLY 686 H -0.05 0.18 0.02 -0.55 8.43 8.03 1j1wB1 GLY 686 HA2 -0.03 0.02 0.30 -0.51 4.01 3.78 1j1wB1 GLY 686 HA3 -0.07 0.12 0.24 -0.51 4.01 3.79 1j1wB1 ILE 687 H -0.12 0.01 -0.82 -0.55 8.25 6.78 1j1wB1 ILE 687 HA -0.05 0.15 0.51 -0.75 4.18 4.03 1j1wB1 ILE 687 HB -0.18 0.03 0.12 -0.04 1.89 1.82 1j1wB1 ILE 687 HG12 -0.20 0.08 -0.17 -0.04 1.49 1.16 1j1wB1 ILE 687 HG13 -0.34 -0.03 -0.13 -0.04 1.21 0.68 1j1wB1 ILE 687 HG23 -0.03 0.01 -0.07 -0.04 0.93 0.80 1j1wB1 ILE 687 HD13 -0.68 -0.01 -0.01 -0.04 0.88 0.13 1j1wB1 ALA 688 H 0.02 0.68 0.13 -0.55 8.40 8.69 1j1wB1 ALA 688 HA 0.09 -0.07 0.34 -0.75 4.34 3.95 1j1wB1 ALA 688 HB3 0.07 0.03 0.05 -0.04 1.41 1.52 1j1wB1 LYS 689 H 0.02 0.67 -0.38 -0.55 8.42 8.17 1j1wB1 LYS 689 HA 0.04 -0.01 0.83 -0.75 4.32 4.42 1j1wB1 LYS 689 HB2 0.02 -0.00 0.07 -0.04 1.87 1.92 1j1wB1 LYS 689 HB3 0.01 0.08 0.18 -0.04 1.79 2.02 1j1wB1 LYS 689 HG2 0.02 -0.06 0.03 -0.04 1.46 1.41 1j1wB1 LYS 689 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 1j1wB1 LYS 689 HD2 0.02 -0.03 0.02 -0.04 1.69 1.65 1j1wB1 LYS 689 HD3 0.01 0.03 0.04 -0.04 1.68 1.71 1j1wB1 LYS 689 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 1j1wB1 LYS 689 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 1j1wB1 ALA 690 H 0.04 -0.09 -0.03 -0.55 8.40 7.78 1j1wB1 ALA 690 HA 0.02 0.02 0.59 -0.75 4.34 4.22 1j1wB1 ALA 690 HB3 0.02 0.10 0.07 -0.04 1.41 1.56 1j1wB1 LEU 691 H 0.06 0.45 0.16 -0.55 8.37 8.49 1j1wB1 LEU 691 HA 0.10 0.11 0.49 -0.75 4.35 4.30 1j1wB1 LEU 691 HB2 0.05 0.11 0.10 -0.04 1.64 1.85 1j1wB1 LEU 691 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.59 1j1wB1 LEU 691 HG 0.13 0.05 -0.10 -0.04 1.64 1.67 1j1wB1 LEU 691 HD13 0.21 0.01 -0.05 -0.04 0.93 1.05 1j1wB1 LEU 691 HD23 0.09 0.10 -0.13 -0.04 0.89 0.91 1j1wB1 THR 692 H 0.05 0.12 0.03 -0.55 8.28 7.93 1j1wB1 THR 692 HA 0.09 0.16 0.65 -0.75 4.39 4.53 1j1wB1 THR 692 HB 0.05 -0.04 0.08 -0.04 4.32 4.37 1j1wB1 THR 692 HG23 0.07 0.00 -0.06 -0.04 1.22 1.19 1j1wB1 ASP 693 H 0.04 0.05 -0.19 -0.55 8.40 7.74 1j1wB1 ASP 693 HA 0.02 0.07 0.37 -0.75 4.63 4.34 1j1wB1 ASP 693 HB2 0.02 0.13 -0.01 -0.04 2.71 2.81 1j1wB1 ASP 693 HB3 0.01 0.00 0.03 -0.04 2.70 2.71 1j1wB1 ASN 694 H 0.02 0.40 -0.41 -0.55 8.53 8.00 1j1wB1 ASN 694 HA -0.03 0.15 0.87 -0.75 4.76 5.00 1j1wB1 ASN 694 HB2 -0.01 0.20 0.06 -0.04 2.88 3.09 1j1wB1 ASN 694 HB3 -0.04 -0.17 0.12 -0.04 2.79 2.65 1j1wB1 ASN 694 HD21 0.00 0.02 -0.04 -0.04 7.03 6.97 1j1wB1 ASN 694 HD22 -0.01 -0.11 -0.02 -0.04 7.74 7.57 1j1wB1 GLU 695 H 0.01 0.41 -0.56 -0.55 8.60 7.91 1j1wB1 GLU 695 HA -0.29 0.05 0.40 -0.75 4.29 3.69 1j1wB1 GLU 695 HB2 0.19 0.13 0.20 -0.04 2.09 2.57 1j1wB1 GLU 695 HB3 0.06 0.17 0.21 -0.04 1.99 2.39 1j1wB1 GLU 695 HG2 0.04 -0.05 -0.21 -0.04 2.34 2.07 1j1wB1 GLU 695 HG3 -0.01 -0.07 -0.17 -0.04 2.34 2.05 1j1wB1 THR 696 H -0.02 0.23 -0.08 -0.55 8.28 7.86 1j1wB1 THR 696 HA -0.03 0.06 0.34 -0.75 4.39 4.01 1j1wB1 THR 696 HB -0.01 0.02 -0.08 -0.04 4.32 4.21 1j1wB1 THR 696 HG23 0.02 0.01 0.04 -0.04 1.22 1.25 1j1wB1 LYS 697 H -0.07 0.11 -0.44 -0.55 8.42 7.47 1j1wB1 LYS 697 HA -0.05 0.07 0.45 -0.75 4.32 4.04 1j1wB1 LYS 697 HB2 -0.03 0.01 0.06 -0.04 1.87 1.87 1j1wB1 LYS 697 HB3 -0.06 0.07 0.12 -0.04 1.79 1.87 1j1wB1 LYS 697 HG2 -0.04 -0.05 -0.21 -0.04 1.46 1.12 1j1wB1 LYS 697 HG3 -0.03 -0.00 0.00 -0.04 1.46 1.39 1j1wB1 LYS 697 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.65 1j1wB1 LYS 697 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 1j1wB1 LYS 697 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1j1wB1 LYS 697 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 1j1wB1 ILE 698 H -0.19 0.91 0.09 -0.55 8.25 8.51 1j1wB1 ILE 698 HA -0.15 -0.12 0.37 -0.75 4.18 3.52 1j1wB1 ILE 698 HB -0.68 0.18 0.18 -0.04 1.89 1.53 1j1wB1 ILE 698 HG12 -0.09 -0.23 -0.06 -0.04 1.49 1.08 1j1wB1 ILE 698 HG13 -0.15 0.09 0.00 -0.04 1.21 1.10 1j1wB1 ILE 698 HG23 -0.79 -0.01 -0.16 -0.04 0.93 -0.07 1j1wB1 ILE 698 HD13 -0.27 0.03 -0.10 -0.04 0.88 0.50 1j1wB1 VAL 699 H -0.43 0.76 0.00 -0.55 8.24 8.02 1j1wB1 VAL 699 HA -0.22 -0.04 0.36 -0.75 4.13 3.47 1j1wB1 VAL 699 HB -0.10 0.11 0.09 -0.04 2.12 2.19 1j1wB1 VAL 699 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.88 1j1wB1 VAL 699 HG23 -0.20 0.06 0.04 -0.04 0.95 0.80 1j1wB1 GLY 700 H -0.09 0.38 -0.44 -0.55 8.43 7.73 1j1wB1 GLY 700 HA2 -0.02 -0.05 0.36 -0.51 4.01 3.80 1j1wB1 GLY 700 HA3 -0.03 0.06 0.35 -0.51 4.01 3.87 1j1wB1 GLU 701 H -0.06 0.65 0.11 -0.55 8.60 8.75 1j1wB1 GLU 701 HA -0.01 0.02 0.39 -0.75 4.29 3.94 1j1wB1 GLU 701 HB2 -0.03 0.03 0.17 -0.04 2.09 2.22 1j1wB1 GLU 701 HB3 0.00 -0.11 0.05 -0.04 1.99 1.90 1j1wB1 GLU 701 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 1j1wB1 GLU 701 HG3 -0.04 0.09 -0.16 -0.04 2.34 2.19 1j1wB1 LEU 702 H -0.05 0.68 -0.23 -0.55 8.37 8.23 1j1wB1 LEU 702 HA 0.03 0.00 0.42 -0.75 4.35 4.05 1j1wB1 LEU 702 HB2 -0.03 0.17 0.17 -0.04 1.64 1.90 1j1wB1 LEU 702 HB3 0.03 -0.11 -0.07 -0.04 1.64 1.44 1j1wB1 LEU 702 HG -0.07 0.10 -0.11 -0.04 1.64 1.52 1j1wB1 LEU 702 HD13 0.02 -0.03 -0.26 -0.04 0.93 0.61 1j1wB1 LEU 702 HD23 0.11 -0.03 -0.06 -0.04 0.89 0.88 1j1wB1 ALA 703 H 0.00 0.65 0.14 -0.55 8.40 8.65 1j1wB1 ALA 703 HA 0.05 -0.07 0.40 -0.75 4.34 3.97 1j1wB1 ALA 703 HB3 0.04 0.01 0.14 -0.04 1.41 1.55 1j1wB1 ALA 704 H 0.01 0.27 -0.97 -0.55 8.40 7.17 1j1wB1 ALA 704 HA 0.01 -0.00 0.50 -0.75 4.34 4.10 1j1wB1 ALA 704 HB3 0.00 0.06 0.15 -0.04 1.41 1.58 1j1wB1 ALA 705 H 0.03 0.07 -0.78 -0.55 8.40 7.17 1j1wB1 ALA 705 HA 0.01 0.10 0.77 -0.75 4.34 4.46 1j1wB1 ALA 705 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1j1wB1 GLN 706 H 0.04 0.30 0.13 -0.55 8.47 8.40 1j1wB1 GLN 706 HA 0.07 0.30 0.81 -0.75 4.36 4.79 1j1wB1 GLN 706 HB2 0.09 0.11 0.21 -0.04 2.15 2.52 1j1wB1 GLN 706 HB3 0.16 -0.15 0.04 -0.04 2.02 2.03 1j1wB1 GLN 706 HG2 0.13 0.18 0.00 -0.04 2.40 2.68 1j1wB1 GLN 706 HG3 0.08 0.02 0.01 -0.04 2.39 2.46 1j1wB1 GLN 706 HE21 0.11 -0.07 -0.24 -0.04 6.97 6.74 1j1wB1 GLN 706 HE22 0.05 0.05 -0.15 -0.04 7.69 7.60 1j1wB1 GLY 707 H 0.06 0.59 0.25 -0.55 8.43 8.78 1j1wB1 GLY 707 HA2 0.02 -0.18 0.46 -0.51 4.01 3.80 1j1wB1 GLY 707 HA3 0.01 0.09 0.83 -0.51 4.01 4.44 1j1wB1 LYS 708 H -0.01 0.16 -0.38 -0.55 8.42 7.63 1j1wB1 LYS 708 HA -0.02 0.01 0.50 -0.75 4.32 4.05 1j1wB1 LYS 708 HB2 -0.04 0.06 -0.06 -0.04 1.87 1.79 1j1wB1 LYS 708 HB3 -0.03 0.01 0.09 -0.04 1.79 1.82 1j1wB1 LYS 708 HG2 -0.01 -0.06 -0.00 -0.04 1.46 1.34 1j1wB1 LYS 708 HG3 -0.01 0.03 -0.04 -0.04 1.46 1.40 1j1wB1 LYS 708 HD2 -0.02 0.06 -0.01 -0.04 1.69 1.68 1j1wB1 LYS 708 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 1j1wB1 LYS 708 HE2 -0.01 -0.06 -0.00 -0.04 2.99 2.88 1j1wB1 LYS 708 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.98 1j1wB1 PRO 709 HA -0.09 0.16 0.32 -0.51 4.44 4.33 1j1wB1 PRO 709 HB2 -0.05 -0.09 -0.04 -0.04 2.28 2.06 1j1wB1 PRO 709 HB3 -0.05 0.07 0.17 -0.04 2.02 2.17 1j1wB1 PRO 709 HG2 -0.03 -0.08 0.09 -0.04 2.03 1.97 1j1wB1 PRO 709 HG3 -0.03 0.14 0.11 -0.04 2.03 2.21 1j1wB1 PRO 709 HD2 -0.04 0.01 0.19 -0.04 3.68 3.80 1j1wB1 PRO 709 HD3 -0.03 0.07 0.25 -0.04 3.65 3.90 1j1wB1 VAL 710 H -0.15 0.25 0.00 -0.55 8.24 7.80 1j1wB1 VAL 710 HA -0.14 0.21 0.91 -0.75 4.13 4.36 1j1wB1 VAL 710 HB -0.48 0.01 0.02 -0.04 2.12 1.63 1j1wB1 VAL 710 HG13 -0.19 -0.05 -0.24 -0.04 0.97 0.44 1j1wB1 VAL 710 HG23 -0.47 0.03 -0.18 -0.04 0.95 0.30 1j1wB1 ASP 711 H -0.07 0.29 0.08 -0.55 8.40 8.15 1j1wB1 ASP 711 HA -0.03 0.13 0.92 -0.75 4.63 4.89 1j1wB1 ASP 711 HB2 -0.03 0.11 -0.10 -0.04 2.71 2.65 1j1wB1 ASP 711 HB3 -0.03 0.04 0.13 -0.04 2.70 2.80 1j1wB1 ILE 712 H 0.00 0.21 0.06 -0.55 8.25 7.98 1j1wB1 ILE 712 HA -0.01 0.30 0.95 -0.75 4.18 4.66 1j1wB1 ILE 712 HB -0.02 -0.06 0.11 -0.04 1.89 1.88 1j1wB1 ILE 712 HG12 0.04 0.06 -0.02 -0.04 1.49 1.53 1j1wB1 ILE 712 HG13 0.04 -0.14 -0.20 -0.04 1.21 0.86 1j1wB1 ILE 712 HG23 0.00 0.03 -0.26 -0.04 0.93 0.67 1j1wB1 ILE 712 HD13 0.03 0.01 -0.11 -0.04 0.88 0.77 1j1wB1 ALA 713 H 0.00 0.15 -0.14 -0.55 8.40 7.86 1j1wB1 ALA 713 HA 0.02 0.07 0.30 -0.75 4.34 3.98 1j1wB1 ALA 713 HB3 -0.02 0.04 -0.00 -0.04 1.41 1.38 1j1wB1 GLY 714 H 0.06 0.07 -0.50 -0.55 8.43 7.51 1j1wB1 GLY 714 HA2 0.13 0.12 0.29 -0.51 4.01 4.04 1j1wB1 GLY 714 HA3 0.16 0.06 0.24 -0.51 4.01 3.96 1j1wB1 TYR 715 H 0.14 -0.11 0.04 -0.55 8.29 7.81 1j1wB1 TYR 715 HA -0.07 0.16 0.51 -0.75 4.56 4.40 1j1wB1 TYR 715 HB2 -0.12 0.16 -0.13 -0.04 3.06 2.92 1j1wB1 TYR 715 HB3 -0.27 -0.07 -0.02 -0.04 2.98 2.58 1j1wB1 TYR 715 HD2 -0.93 0.05 -0.07 -0.04 7.15 6.16 1j1wB1 TYR 715 HE2 -0.29 -0.04 -0.06 -0.04 6.85 6.41 1j1wB1 TYR 716 H 0.16 0.12 0.16 -0.55 8.29 8.18 1j1wB1 TYR 716 HA -0.14 0.14 0.74 -0.75 4.56 4.55 1j1wB1 TYR 716 HB2 0.02 0.08 0.10 -0.04 3.06 3.22 1j1wB1 TYR 716 HB3 -0.03 -0.07 0.10 -0.04 2.98 2.94 1j1wB1 TYR 716 HD2 0.02 -0.00 -0.01 -0.04 7.15 7.12 1j1wB1 TYR 716 HE2 0.09 -0.03 -0.10 -0.04 6.85 6.77 1j1wB1 HIS 717 H 0.20 -0.16 -0.09 -0.55 8.41 7.81 1j1wB1 HIS 717 HA 0.08 0.18 0.69 -0.75 4.63 4.82 1j1wB1 HIS 717 HB2 -0.00 -0.09 -0.23 -0.04 3.26 2.90 1j1wB1 HIS 717 HB3 -0.03 0.07 0.09 -0.04 3.20 3.28 1j1wB1 HIS 717 HD2 0.12 0.04 -0.04 -0.04 6.97 7.04 1j1wB1 HIS 717 HE1 0.15 0.05 -0.01 -0.04 7.75 7.91 1j1wB1 PRO 718 HA 0.09 0.10 0.16 -0.51 4.44 4.28 1j1wB1 PRO 718 HB2 0.03 0.01 -0.26 -0.04 2.28 2.02 1j1wB1 PRO 718 HB3 0.00 0.06 -0.05 -0.04 2.02 2.00 1j1wB1 PRO 718 HG2 -0.02 0.10 -0.13 -0.04 2.03 1.93 1j1wB1 PRO 718 HG3 0.01 -0.06 -0.27 -0.04 2.03 1.67 1j1wB1 PRO 718 HD2 0.14 0.17 -0.14 -0.04 3.68 3.80 1j1wB1 PRO 718 HD3 0.08 -0.00 -0.71 -0.04 3.65 2.97 1j1wB1 ASN 719 H 0.01 0.61 0.14 -0.55 8.53 8.74 1j1wB1 ASN 719 HA -0.05 0.14 0.60 -0.75 4.76 4.70 1j1wB1 ASN 719 HB2 -0.05 0.12 0.05 -0.04 2.88 2.96 1j1wB1 ASN 719 HB3 -0.02 -0.06 0.11 -0.04 2.79 2.78 1j1wB1 ASN 719 HD21 -0.05 0.02 0.02 -0.04 7.03 6.98 1j1wB1 ASN 719 HD22 -0.08 0.10 0.03 -0.04 7.74 7.74 1j1wB1 THR 720 H 0.05 0.29 0.10 -0.55 8.28 8.17 1j1wB1 THR 720 HA 0.17 0.05 0.20 -0.75 4.39 4.06 1j1wB1 THR 720 HB 0.21 0.03 0.00 -0.04 4.32 4.53 1j1wB1 THR 720 HG23 0.15 0.03 0.02 -0.04 1.22 1.38 1j1wB1 ASP 721 H 0.03 0.08 -0.27 -0.55 8.40 7.69 1j1wB1 ASP 721 HA 0.04 0.12 0.41 -0.75 4.63 4.45 1j1wB1 ASP 721 HB2 0.01 0.00 0.09 -0.04 2.71 2.77 1j1wB1 ASP 721 HB3 -0.00 -0.04 0.07 -0.04 2.70 2.68 1j1wB1 LEU 722 H -0.01 0.08 -0.07 -0.55 8.37 7.82 1j1wB1 LEU 722 HA -0.01 0.07 0.34 -0.75 4.35 4.00 1j1wB1 LEU 722 HB2 -0.02 -0.04 0.13 -0.04 1.64 1.67 1j1wB1 LEU 722 HB3 -0.02 0.07 0.02 -0.04 1.64 1.66 1j1wB1 LEU 722 HG -0.02 0.07 0.09 -0.04 1.64 1.73 1j1wB1 LEU 722 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1j1wB1 LEU 722 HD23 -0.02 0.04 0.01 -0.04 0.89 0.88 1j1wB1 THR 723 H -0.06 0.37 -0.47 -0.55 8.28 7.58 1j1wB1 THR 723 HA -0.10 0.02 0.36 -0.75 4.39 3.90 1j1wB1 THR 723 HB -0.53 0.13 0.00 -0.04 4.32 3.89 1j1wB1 THR 723 HG23 -0.87 -0.02 -0.12 -0.04 1.22 0.18 1j1wB1 SER 724 H 0.01 0.53 -0.03 -0.55 8.46 8.42 1j1wB1 SER 724 HA 0.13 0.02 0.38 -0.75 4.49 4.27 1j1wB1 SER 724 HB2 0.08 0.08 0.20 -0.04 3.95 4.27 1j1wB1 SER 724 HB3 0.09 0.01 0.00 -0.04 3.93 3.99 1j1wB1 LYS 725 H 0.02 0.43 -0.20 -0.55 8.42 8.11 1j1wB1 LYS 725 HA 0.03 0.14 0.32 -0.75 4.32 4.05 1j1wB1 LYS 725 HB2 0.01 0.05 0.04 -0.04 1.87 1.93 1j1wB1 LYS 725 HB3 0.01 0.01 -0.02 -0.04 1.79 1.75 1j1wB1 LYS 725 HG2 0.02 0.02 -0.03 -0.04 1.46 1.42 1j1wB1 LYS 725 HG3 0.01 0.05 -0.02 -0.04 1.46 1.46 1j1wB1 LYS 725 HD2 0.00 0.03 -0.02 -0.04 1.69 1.66 1j1wB1 LYS 725 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 1j1wB1 LYS 725 HE2 0.00 -0.06 -0.15 -0.04 2.99 2.74 1j1wB1 LYS 725 HE3 -0.00 0.05 -0.04 -0.04 2.99 2.95 1j1wB1 ALA 726 H 0.02 0.32 -0.31 -0.55 8.40 7.88 1j1wB1 ALA 726 HA 0.04 0.10 0.47 -0.75 4.34 4.19 1j1wB1 ALA 726 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 1j1wB1 MET 727 H 0.05 0.53 -0.18 -0.55 8.47 8.32 1j1wB1 MET 727 HA 0.12 0.03 0.57 -0.75 4.52 4.48 1j1wB1 MET 727 HB2 0.04 0.14 0.01 -0.04 2.15 2.30 1j1wB1 MET 727 HB3 0.07 -0.10 -0.11 -0.04 2.03 1.86 1j1wB1 MET 727 HG2 -0.06 0.03 -0.06 -0.04 2.63 2.50 1j1wB1 MET 727 HG3 -0.11 -0.01 -0.05 -0.04 2.56 2.34 1j1wB1 MET 727 HE3 -0.05 -0.03 -0.13 -0.04 2.10 1.85 1j1wB1 ARG 728 H 0.06 0.36 -0.44 -0.55 8.46 7.90 1j1wB1 ARG 728 HA 0.07 0.06 0.77 -0.75 4.34 4.49 1j1wB1 ARG 728 HB2 0.04 0.05 0.09 -0.04 1.90 2.04 1j1wB1 ARG 728 HB3 0.01 -0.09 0.05 -0.04 1.80 1.73 1j1wB1 ARG 728 HG2 0.07 -0.06 -0.60 -0.04 1.67 1.04 1j1wB1 ARG 728 HG3 0.07 -0.03 -0.04 -0.04 1.67 1.63 1j1wB1 ARG 728 HD2 -0.03 -0.07 0.01 -0.04 3.22 3.09 1j1wB1 ARG 728 HD3 0.01 0.25 0.14 -0.04 3.22 3.57 1j1wB1 PRO 729 HA 0.04 0.14 0.45 -0.51 4.44 4.56 1j1wB1 PRO 729 HB2 0.05 -0.10 0.03 -0.04 2.28 2.21 1j1wB1 PRO 729 HB3 0.04 0.08 0.04 -0.04 2.02 2.14 1j1wB1 PRO 729 HG2 0.08 -0.00 0.03 -0.04 2.03 2.09 1j1wB1 PRO 729 HG3 0.07 0.23 -0.02 -0.04 2.03 2.27 1j1wB1 PRO 729 HD2 0.09 -0.04 -0.10 -0.04 3.68 3.59 1j1wB1 PRO 729 HD3 0.09 -0.05 -1.27 -0.04 3.65 2.38 1j1wB1 SER 730 H 0.08 0.13 -0.14 -0.55 8.46 7.99 1j1wB1 SER 730 HA 0.04 0.05 0.35 -0.75 4.49 4.18 1j1wB1 SER 730 HB2 0.05 0.12 -0.00 -0.04 3.95 4.08 1j1wB1 SER 730 HB3 0.19 0.06 0.09 -0.04 3.93 4.23 1j1wB1 ALA 731 H 0.03 0.26 0.32 -0.55 8.40 8.47 1j1wB1 ALA 731 HA 0.02 0.15 0.42 -0.75 4.34 4.18 1j1wB1 ALA 731 HB3 0.01 0.03 0.13 -0.04 1.41 1.55 1j1wB1 THR 732 H 0.05 0.04 -0.31 -0.55 8.28 7.50 1j1wB1 THR 732 HA 0.04 0.17 0.59 -0.75 4.39 4.43 1j1wB1 THR 732 HB 0.02 0.07 -0.05 -0.04 4.32 4.32 1j1wB1 THR 732 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 1j1wB1 PHE 733 H 0.18 0.10 -0.24 -0.55 8.34 7.83 1j1wB1 PHE 733 HA 0.02 0.14 0.40 -0.75 4.62 4.43 1j1wB1 PHE 733 HB2 -0.03 -0.09 0.04 -0.04 3.15 3.03 1j1wB1 PHE 733 HB3 0.02 0.13 0.02 -0.04 3.06 3.19 1j1wB1 PHE 733 HD2 0.09 -0.00 -0.00 -0.04 7.28 7.33 1j1wB1 PHE 733 HE2 0.18 0.03 -0.09 -0.04 7.38 7.46 1j1wB1 PHE 733 HZ 0.15 0.01 -0.01 -0.04 7.32 7.44 1j1wB1 ASN 734 H 0.07 0.26 -0.33 -0.55 8.53 7.98 1j1wB1 ASN 734 HA -0.16 0.10 0.32 -0.75 4.76 4.27 1j1wB1 ASN 734 HB2 -0.00 0.04 0.06 -0.04 2.88 2.94 1j1wB1 ASN 734 HB3 -0.04 -0.03 -0.05 -0.04 2.79 2.63 1j1wB1 ASN 734 HD21 0.02 0.09 -0.46 -0.04 7.03 6.64 1j1wB1 ASN 734 HD22 0.02 -0.22 -0.16 -0.04 7.74 7.33 1j1wB1 ALA 735 H 0.02 0.37 -0.20 -0.55 8.40 8.04 1j1wB1 ALA 735 HA -0.01 0.01 0.43 -0.75 4.34 4.01 1j1wB1 ALA 735 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1j1wB1 ALA 736 H 0.06 0.17 -1.01 -0.55 8.40 7.08 1j1wB1 ALA 736 HA 0.02 0.13 0.63 -0.75 4.34 4.37 1j1wB1 ALA 736 HB3 0.13 -0.01 0.06 -0.04 1.41 1.55 1j1wB1 LEU 737 H -0.03 0.06 -0.59 -0.55 8.37 7.26 1j1wB1 LEU 737 HA -0.06 0.15 0.71 -0.75 4.35 4.40 1j1wB1 LEU 737 HB2 -0.14 0.19 -0.13 -0.04 1.64 1.52 1j1wB1 LEU 737 HB3 -0.11 -0.04 -0.04 -0.04 1.64 1.41 1j1wB1 LEU 737 HG -0.06 -0.04 -0.07 -0.04 1.64 1.43 1j1wB1 LEU 737 HD13 0.11 0.01 0.01 -0.04 0.93 1.02 1j1wB1 LEU 737 HD23 -0.33 -0.03 -0.12 -0.04 0.89 0.37 1j1wB1 ALA 738 H -0.06 0.26 0.10 -0.55 8.40 8.16 1j1wB1 ALA 738 HA -0.07 0.04 0.42 -0.75 4.34 3.97 1j1wB1 ALA 738 HB3 -0.04 -0.00 0.07 -0.04 1.41 1.39 1j1wB1 PRO 739 HA -0.07 0.07 0.53 -0.51 4.44 4.46 1j1wB1 PRO 739 HB2 -0.05 0.06 0.15 -0.04 2.28 2.39 1j1wB1 PRO 739 HB3 -0.04 -0.03 0.07 -0.04 2.02 1.98 1j1wB1 PRO 739 HG2 -0.03 0.15 0.10 -0.04 2.03 2.21 1j1wB1 PRO 739 HG3 -0.03 -0.05 -0.00 -0.04 2.03 1.90 1j1wB1 PRO 739 HD2 -0.04 0.15 -0.23 -0.04 3.68 3.52 1j1wB1 PRO 739 HD3 -0.04 -0.07 0.09 -0.04 3.65 3.59 1j1wB1 LEU 740 H -0.12 0.46 -0.33 -0.55 8.37 7.83 1j1wB1 LEU 740 HA -0.23 0.10 0.04 -0.75 4.35 3.50 1j1wB1 LEU 740 HB2 -0.19 -0.05 0.07 -0.04 1.64 1.43 1j1wB1 LEU 740 HB3 -0.38 0.01 0.06 -0.04 1.64 1.30 1j1wB1 LEU 740 HG -0.25 0.20 0.01 -0.04 1.64 1.55 1j1wB1 LEU 740 HD13 -0.13 0.02 0.09 -0.04 0.93 0.86 1j1wB1 LEU 740 HD23 -0.41 -0.06 0.09 -0.04 0.89 0.46