============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. TYR 1 0.840 87.330 50.370 17.963 -99.200 -91.000 HIS 14 0.900 105.033 38.838 22.302 -99.200 -91.000 PHE 16 1.000 107.237 34.011 23.945 -99.200 -91.000 TRP 18 1.040 113.388 40.213 23.862 -99.200 -91.000 TRP6 18 1.020 114.807 41.893 22.989 -99.200 -91.000 TRP 20 1.040 109.920 44.108 33.418 -99.200 -91.000 TRP6 20 1.020 108.632 43.057 31.731 -99.200 -91.000 TYR 30 0.840 116.575 47.633 15.508 -99.200 -91.000 PHE 36 1.000 110.914 47.860 14.657 -99.200 -91.000 TRP 57 1.040 105.583 28.517 25.847 -99.200 -91.000 TRP6 57 1.020 103.335 29.226 25.605 -99.200 -91.000 TRP 58 1.040 103.471 25.739 29.151 -99.200 -91.000 TRP6 58 1.020 103.110 24.686 31.240 -99.200 -91.000 TYR 61 0.840 100.537 33.944 28.540 -99.200 -91.000 TYR 66 0.840 95.502 40.980 39.370 -99.200 -91.000 PHE 78 1.000 105.754 47.328 33.405 -99.200 -91.000 TYR 93 0.840 100.812 49.359 22.343 -99.200 -91.000 HIS 100 0.900 93.614 32.236 32.728 -99.200 -91.000 TYR 117 0.840 99.599 30.454 51.648 -99.200 -91.000 PHE 125 1.000 94.679 32.293 43.589 -99.200 -91.000 TYR 130 0.840 90.978 38.158 42.352 -99.200 -91.000 TRP 133 1.040 83.997 35.790 48.473 -99.200 -91.000 TRP6 133 1.020 84.632 34.733 50.494 -99.200 -91.000 PHE 135 1.000 89.126 32.368 41.940 -99.200 -91.000 TYR 150 0.840 86.828 25.426 23.241 -99.200 -91.000 TYR 154 0.840 74.874 30.881 28.497 -99.200 -91.000 TYR 173 0.840 87.035 42.101 45.770 -99.200 -91.000 TYR 181 0.840 97.644 43.843 36.283 -99.200 -91.000 PHE 193 1.000 96.234 47.827 29.761 -99.200 -91.000 HIS 200 0.900 88.393 30.307 26.702 -99.200 -91.000 TRP 202 1.040 79.783 35.718 29.815 -99.200 -91.000 TRP6 202 1.020 78.234 34.822 28.273 -99.200 -91.000 HIS 214 0.900 93.063 55.996 36.495 -99.200 -91.000 TRP 220 1.040 106.143 59.867 28.205 -99.200 -91.000 TRP6 220 1.020 105.711 58.891 30.313 -99.200 -91.000 PHE 221 1.000 100.484 57.557 25.834 -99.200 -91.000 PHE 228 1.000 95.788 49.005 19.669 -99.200 -91.000 PHE 230 1.000 97.280 44.072 21.207 -99.200 -91.000 TYR 246 0.840 84.857 38.600 22.482 -99.200 -91.000 PHE 247 1.000 84.469 42.929 14.814 -99.200 -91.000 PHE 255 1.000 95.106 34.000 16.724 -99.200 -91.000 TYR 257 0.840 97.130 39.293 7.341 -99.200 -91.000 TRP 268 1.040 101.823 23.544 1.229 -99.200 -91.000 TRP6 268 1.020 101.900 23.229 3.570 -99.200 -91.000 TYR 275 0.840 94.019 31.785 -6.893 -99.200 -91.000 TRP 279 1.040 95.882 39.782 2.487 -99.200 -91.000 TRP6 279 1.020 95.673 37.487 3.014 -99.200 -91.000 TRP 283 1.040 91.671 36.495 0.055 -99.200 -91.000 TRP6 283 1.020 92.918 34.489 0.011 -99.200 -91.000 PHE 285 1.000 91.686 37.318 5.876 -99.200 -91.000 PHE 294 1.000 98.420 37.300 14.908 -99.200 -91.000 HIS 298 0.900 102.151 34.085 22.939 -99.200 -91.000 HIS 304 0.900 102.745 24.809 13.700 -99.200 -91.000 PHE 314 1.000 112.440 30.903 15.082 -99.200 -91.000 TRP 315 1.040 111.400 27.063 14.163 -99.200 -91.000 TRP6 315 1.020 113.498 26.382 15.019 -99.200 -91.000 TYR 320 0.840 108.477 34.971 10.045 -99.200 -91.000 PHE 326 1.000 100.341 40.330 0.297 -99.200 -91.000 HIS 330 0.900 96.494 44.227 1.552 -99.200 -91.000 TYR 332 0.840 92.500 43.026 7.042 -99.200 -91.000 PHE 334 1.000 99.073 49.110 14.875 -99.200 -91.000 TYR 341 0.840 112.029 31.542 23.850 -99.200 -91.000 TRP 343 1.040 111.507 25.320 20.303 -99.200 -91.000 TRP6 343 1.020 110.528 27.114 19.108 -99.200 -91.000 PHE 347 1.000 110.741 16.356 15.274 -99.200 -91.000 TRP 356 1.040 108.921 21.385 27.616 -99.200 -91.000 TRP6 356 1.020 110.678 22.227 28.965 -99.200 -91.000 TRP 381 1.040 117.714 36.556 23.917 -99.200 -91.000 TRP6 381 1.020 115.571 36.297 24.887 -99.200 -91.000 HIS 385 0.900 113.761 42.994 17.317 -99.200 -91.000 TRP 387 1.040 116.066 38.063 10.976 -99.200 -91.000 TRP6 387 1.020 114.661 36.313 10.232 -99.200 -91.000 TRP 395 1.040 111.974 54.094 6.962 -99.200 -91.000 TRP6 395 1.020 112.321 55.214 9.020 -99.200 -91.000 PHE 396 1.000 106.646 49.552 1.147 -99.200 -91.000 PHE 405 1.000 96.043 46.391 -3.638 -99.200 -91.000 TRP 408 1.040 97.012 42.555 -8.557 -99.200 -91.000 TRP6 408 1.020 97.882 41.527 -6.612 -99.200 -91.000 TRP 409 1.040 102.088 42.520 -13.832 -99.200 -91.000 TRP6 409 1.020 103.722 41.027 -12.993 -99.200 -91.000 PHE 418 1.000 100.925 45.051 -2.534 -99.200 -91.000 PHE 425 1.000 105.225 48.393 -8.114 -99.200 -91.000 PHE 428 1.000 105.737 40.357 -2.163 -99.200 -91.000 TRP 433 1.040 107.904 31.571 -14.339 -99.200 -91.000 TRP6 433 1.020 106.249 29.958 -13.850 -99.200 -91.000 TYR 448 0.840 112.154 55.675 -6.281 -99.200 -91.000 TYR 467 0.840 119.041 52.013 -12.547 -99.200 -91.000 PHE 476 1.000 110.310 46.556 -10.521 -99.200 -91.000 PHE 486 1.000 110.566 40.249 0.100 -99.200 -91.000 HIS 490 0.900 110.942 53.372 1.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dhkA1 TYR 2 H -0.10 0.07 0.11 -0.55 8.29 7.82 1dhkA1 TYR 2 HA 0.20 -0.09 0.18 -0.75 4.56 4.09 1dhkA1 TYR 2 HB2 0.02 -0.06 -0.04 -0.04 3.06 2.94 1dhkA1 TYR 2 HB3 0.02 0.13 0.06 -0.04 2.98 3.15 1dhkA1 TYR 2 HD2 0.02 -0.03 -0.06 -0.04 7.15 7.04 1dhkA1 TYR 2 HE2 0.04 0.11 -0.00 -0.04 6.85 6.96 1dhkA1 ALA 3 H 0.11 0.07 0.07 -0.55 8.40 8.10 1dhkA1 ALA 3 HA -0.14 0.14 0.58 -0.75 4.34 4.17 1dhkA1 ALA 3 HB3 -0.02 0.00 0.09 -0.04 1.41 1.45 1dhkA1 PRO 4 HA -1.82 0.05 0.27 -0.51 4.44 2.43 1dhkA1 PRO 4 HB2 -0.69 0.03 -0.11 -0.04 2.28 1.47 1dhkA1 PRO 4 HB3 -2.14 0.02 -0.01 -0.04 2.02 -0.15 1dhkA1 PRO 4 HG2 -0.31 -0.08 0.06 -0.04 2.03 1.67 1dhkA1 PRO 4 HG3 -0.51 0.12 0.04 -0.04 2.03 1.64 1dhkA1 PRO 4 HD2 -0.30 0.05 0.24 -0.04 3.68 3.63 1dhkA1 PRO 4 HD3 -0.71 0.25 0.23 -0.04 3.65 3.38 1dhkA1 GLN 5 H -0.17 0.03 -0.35 -0.55 8.47 7.44 1dhkA1 GLN 5 HE21 0.02 -0.13 0.03 -0.04 6.97 6.85 1dhkA1 GLN 5 HE22 0.00 0.25 0.04 -0.04 7.69 7.94 1dhkA1 GLN 5 HA 0.04 0.00 0.24 -0.75 4.36 3.89 1dhkA1 GLN 5 HB2 0.09 0.18 0.14 -0.04 2.15 2.52 1dhkA1 GLN 5 HB3 0.19 -0.04 0.17 -0.04 2.02 2.31 1dhkA1 GLN 5 HG2 0.01 0.14 -0.30 -0.04 2.40 2.20 1dhkA1 GLN 5 HG3 -0.07 0.08 -0.02 -0.04 2.39 2.34 1dhkA1 THR 6 H -0.05 -0.09 -0.31 -0.55 8.28 7.28 1dhkA1 THR 6 HA 0.08 0.14 0.50 -0.75 4.39 4.36 1dhkA1 THR 6 HB 0.05 0.07 0.12 -0.04 4.32 4.52 1dhkA1 THR 6 HG23 0.13 -0.00 -0.21 -0.04 1.22 1.10 1dhkA1 GLN 7 H 0.01 0.23 0.17 -0.55 8.47 8.33 1dhkA1 GLN 7 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.93 1dhkA1 GLN 7 HE22 -0.03 0.01 0.06 -0.04 7.69 7.68 1dhkA1 GLN 7 HA -0.01 0.02 0.49 -0.75 4.36 4.10 1dhkA1 GLN 7 HB2 -0.03 0.06 0.18 -0.04 2.15 2.33 1dhkA1 GLN 7 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 1dhkA1 GLN 7 HG2 -0.02 0.05 -0.03 -0.04 2.40 2.36 1dhkA1 GLN 7 HG3 -0.02 -0.08 0.11 -0.04 2.39 2.36 1dhkA1 SER 8 H -0.01 0.09 0.16 -0.55 8.46 8.15 1dhkA1 SER 8 HA -0.03 -0.06 0.66 -0.75 4.49 4.31 1dhkA1 SER 8 HB2 -0.02 0.02 0.08 -0.04 3.95 3.99 1dhkA1 SER 8 HB3 -0.02 -0.00 0.04 -0.04 3.93 3.90 1dhkA1 GLY 9 H -0.05 0.06 0.18 -0.55 8.43 8.08 1dhkA1 GLY 9 HA2 -0.10 0.00 0.41 -0.51 4.01 3.81 1dhkA1 GLY 9 HA3 -0.11 0.14 0.52 -0.51 4.01 4.06 1dhkA1 ARG 10 H -0.05 0.53 -0.11 -0.55 8.46 8.28 1dhkA1 ARG 10 HA -0.13 0.16 0.79 -0.75 4.34 4.41 1dhkA1 ARG 10 HB2 0.00 -0.03 0.13 -0.04 1.90 1.96 1dhkA1 ARG 10 HB3 -0.01 -0.12 -0.06 -0.04 1.80 1.57 1dhkA1 ARG 10 HG2 -0.06 0.09 -0.09 -0.04 1.67 1.57 1dhkA1 ARG 10 HG3 -0.05 0.04 -0.19 -0.04 1.67 1.43 1dhkA1 ARG 10 HD2 0.01 -0.08 0.10 -0.04 3.22 3.21 1dhkA1 ARG 10 HD3 0.04 0.24 -0.30 -0.04 3.22 3.15 1dhkA1 THR 11 H -0.15 0.23 0.13 -0.55 8.28 7.94 1dhkA1 THR 11 HA 0.00 0.23 1.02 -0.75 4.39 4.88 1dhkA1 THR 11 HB -0.19 -0.01 0.09 -0.04 4.32 4.17 1dhkA1 THR 11 HG23 -0.09 0.03 -0.24 -0.04 1.22 0.88 1dhkA1 SER 12 H -0.14 0.11 0.14 -0.55 8.46 8.03 1dhkA1 SER 12 HA -0.61 0.36 0.97 -0.75 4.49 4.45 1dhkA1 SER 12 HB2 -0.22 -0.05 0.01 -0.04 3.95 3.64 1dhkA1 SER 12 HB3 -0.15 -0.02 -0.01 -0.04 3.93 3.71 1dhkA1 ILE 13 H -0.13 0.54 0.34 -0.55 8.25 8.45 1dhkA1 ILE 13 HA 0.14 0.18 0.83 -0.75 4.18 4.59 1dhkA1 ILE 13 HB 0.12 -0.04 -0.29 -0.04 1.89 1.64 1dhkA1 ILE 13 HG12 0.01 0.15 -0.07 -0.04 1.49 1.54 1dhkA1 ILE 13 HG13 -0.01 -0.12 -0.29 -0.04 1.21 0.74 1dhkA1 ILE 13 HG23 0.11 0.02 -0.39 -0.04 0.93 0.64 1dhkA1 ILE 13 HD13 -0.26 -0.01 -0.28 -0.04 0.88 0.30 1dhkA1 VAL 14 H 0.10 0.66 0.29 -0.55 8.24 8.74 1dhkA1 VAL 14 HA 0.07 0.26 0.97 -0.75 4.13 4.68 1dhkA1 VAL 14 HB 0.20 0.05 -0.09 -0.04 2.12 2.24 1dhkA1 VAL 14 HG13 -0.22 0.04 -0.01 -0.04 0.97 0.75 1dhkA1 VAL 14 HG23 -0.20 -0.03 -0.31 -0.04 0.95 0.37 1dhkA1 HIS 15 H 0.09 0.68 0.24 -0.55 8.41 8.87 1dhkA1 HIS 15 HA 0.02 0.21 0.90 -0.75 4.63 5.00 1dhkA1 HIS 15 HB2 0.02 0.05 0.03 -0.04 3.26 3.32 1dhkA1 HIS 15 HB3 0.01 -0.15 0.27 -0.04 3.20 3.29 1dhkA1 HIS 15 HD2 -0.02 -0.18 0.00 -0.04 6.97 6.73 1dhkA1 HIS 15 HE1 0.28 0.00 -0.30 -0.04 7.75 7.68 1dhkA1 LEU 16 H -0.02 0.45 0.07 -0.55 8.37 8.32 1dhkA1 LEU 16 HA -0.65 0.10 0.69 -0.75 4.35 3.73 1dhkA1 LEU 16 HB2 -0.42 0.04 0.14 -0.04 1.64 1.37 1dhkA1 LEU 16 HB3 -1.74 -0.03 0.05 -0.04 1.64 -0.13 1dhkA1 LEU 16 HG -0.61 0.04 -0.15 -0.04 1.64 0.88 1dhkA1 LEU 16 HD13 -0.90 0.01 -0.08 -0.04 0.93 -0.08 1dhkA1 LEU 16 HD23 -1.66 0.00 -0.14 -0.04 0.89 -0.94 1dhkA1 PHE 17 H -0.14 0.55 -0.05 -0.55 8.34 8.14 1dhkA1 PHE 17 HA -0.19 -0.06 0.39 -0.75 4.62 4.00 1dhkA1 PHE 17 HB2 -0.76 -0.05 0.10 -0.04 3.15 2.40 1dhkA1 PHE 17 HB3 -0.04 0.12 0.25 -0.04 3.06 3.34 1dhkA1 PHE 17 HD2 -0.04 -0.05 0.02 -0.04 7.28 7.16 1dhkA1 PHE 17 HE2 -0.10 0.05 -0.03 -0.04 7.38 7.25 1dhkA1 PHE 17 HZ -0.18 0.02 -0.05 -0.04 7.32 7.07 1dhkA1 GLU 18 H 0.16 0.09 0.24 -0.55 8.60 8.54 1dhkA1 GLU 18 HA 0.02 0.01 0.35 -0.75 4.29 3.93 1dhkA1 GLU 18 HB2 0.00 0.20 -0.08 -0.04 2.09 2.17 1dhkA1 GLU 18 HB3 -0.02 0.01 0.22 -0.04 1.99 2.16 1dhkA1 GLU 18 HG2 -0.81 -0.11 -0.05 -0.04 2.34 1.33 1dhkA1 GLU 18 HG3 -0.47 0.02 -0.03 -0.04 2.34 1.82 1dhkA1 TRP 19 H 0.36 0.26 -0.37 -0.55 7.97 7.68 1dhkA1 TRP 19 HE1 -0.00 -0.04 -0.15 -0.04 10.20 9.97 1dhkA1 TRP 19 HA -0.39 0.10 0.45 -0.75 4.62 4.03 1dhkA1 TRP 19 HB2 -0.05 0.10 0.00 -0.04 3.23 3.25 1dhkA1 TRP 19 HB3 -0.19 0.01 -0.07 -0.04 3.23 2.94 1dhkA1 TRP 19 HD1 -0.08 0.23 -0.45 -0.04 7.22 6.87 1dhkA1 TRP 19 HE3 -0.21 -0.05 -0.28 -0.04 7.59 7.01 1dhkA1 TRP 19 HZ2 -0.01 -0.08 -0.09 -0.04 7.44 7.22 1dhkA1 TRP 19 HZ3 -0.15 0.10 -0.14 -0.04 7.13 6.90 1dhkA1 TRP 19 HH2 -0.07 0.04 -0.11 -0.04 7.19 7.02 1dhkA1 ARG 20 H -0.19 0.10 0.17 -0.55 8.46 7.98 1dhkA1 ARG 20 HA -0.41 0.15 0.71 -0.75 4.34 4.04 1dhkA1 ARG 20 HB2 -0.13 -0.15 0.13 -0.04 1.90 1.71 1dhkA1 ARG 20 HB3 -0.13 -0.02 0.14 -0.04 1.80 1.76 1dhkA1 ARG 20 HG2 -0.18 0.17 0.11 -0.04 1.67 1.72 1dhkA1 ARG 20 HG3 -0.15 0.04 -0.00 -0.04 1.67 1.51 1dhkA1 ARG 20 HD2 -0.08 0.05 -0.04 -0.04 3.22 3.11 1dhkA1 ARG 20 HD3 -0.07 0.16 -0.25 -0.04 3.22 3.01 1dhkA1 TRP 21 H -0.35 0.70 0.26 -0.55 7.97 8.04 1dhkA1 TRP 21 HE1 0.15 0.11 -0.34 -0.04 10.20 10.08 1dhkA1 TRP 21 HA 0.06 0.09 0.28 -0.75 4.62 4.29 1dhkA1 TRP 21 HB2 0.07 -0.08 -0.03 -0.04 3.23 3.14 1dhkA1 TRP 21 HB3 0.03 0.11 -0.12 -0.04 3.23 3.21 1dhkA1 TRP 21 HD1 0.17 -0.10 -0.23 -0.04 7.22 7.02 1dhkA1 TRP 21 HE3 0.11 -0.06 -0.24 -0.04 7.59 7.36 1dhkA1 TRP 21 HZ2 0.11 0.02 -0.11 -0.04 7.44 7.42 1dhkA1 TRP 21 HZ3 0.16 -0.07 -0.04 -0.04 7.13 7.13 1dhkA1 TRP 21 HH2 0.17 0.24 -0.20 -0.04 7.19 7.36 1dhkA1 VAL 22 H 0.14 0.16 -0.11 -0.55 8.24 7.89 1dhkA1 VAL 22 HA 0.11 0.13 0.43 -0.75 4.13 4.04 1dhkA1 VAL 22 HB 0.07 0.00 0.11 -0.04 2.12 2.26 1dhkA1 VAL 22 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.91 1dhkA1 VAL 22 HG23 0.03 0.02 -0.04 -0.04 0.95 0.92 1dhkA1 ASP 23 H 0.04 0.14 -0.30 -0.55 8.40 7.73 1dhkA1 ASP 23 HA -0.00 0.11 0.49 -0.75 4.63 4.48 1dhkA1 ASP 23 HB2 -0.11 0.08 0.13 -0.04 2.71 2.77 1dhkA1 ASP 23 HB3 -0.30 0.03 0.03 -0.04 2.70 2.43 1dhkA1 ILE 24 H 0.24 0.43 -0.18 -0.55 8.25 8.19 1dhkA1 ILE 24 HA 0.18 0.03 0.39 -0.75 4.18 4.03 1dhkA1 ILE 24 HB 0.21 0.09 0.07 -0.04 1.89 2.21 1dhkA1 ILE 24 HG12 0.01 -0.04 -0.05 -0.04 1.49 1.36 1dhkA1 ILE 24 HG13 0.40 0.05 -0.12 -0.04 1.21 1.50 1dhkA1 ILE 24 HG23 -0.03 0.01 -0.19 -0.04 0.93 0.68 1dhkA1 ILE 24 HD13 0.36 0.01 -0.13 -0.04 0.88 1.08 1dhkA1 ALA 25 H 0.11 0.49 -0.17 -0.55 8.40 8.27 1dhkA1 ALA 25 HA -0.01 0.10 0.34 -0.75 4.34 4.02 1dhkA1 ALA 25 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 1dhkA1 LEU 26 H 0.06 0.37 -0.27 -0.55 8.37 7.98 1dhkA1 LEU 26 HA 0.04 0.06 0.44 -0.75 4.35 4.14 1dhkA1 LEU 26 HB2 0.05 0.08 0.15 -0.04 1.64 1.87 1dhkA1 LEU 26 HB3 0.04 -0.03 0.01 -0.04 1.64 1.62 1dhkA1 LEU 26 HG 0.03 0.18 0.10 -0.04 1.64 1.92 1dhkA1 LEU 26 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.85 1dhkA1 LEU 26 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 1dhkA1 GLU 27 H 0.12 0.53 -0.20 -0.55 8.60 8.51 1dhkA1 GLU 27 HA 0.13 0.01 0.34 -0.75 4.29 4.02 1dhkA1 GLU 27 HB2 0.36 0.06 0.09 -0.04 2.09 2.57 1dhkA1 GLU 27 HB3 0.05 0.10 0.09 -0.04 1.99 2.19 1dhkA1 GLU 27 HG2 -0.15 -0.04 -0.09 -0.04 2.34 2.02 1dhkA1 GLU 27 HG3 0.07 -0.08 -0.10 -0.04 2.34 2.20 1dhkA1 CYS 28 H 0.03 0.58 -0.30 -0.55 8.50 8.26 1dhkA1 CYS 28 HA -0.00 -0.06 0.36 -0.75 4.58 4.13 1dhkA1 CYS 28 HB2 -0.02 0.19 0.10 -0.04 2.97 3.19 1dhkA1 CYS 28 HB3 -0.03 0.08 -0.05 -0.04 2.97 2.93 1dhkA1 GLU 29 H 0.03 0.32 -0.22 -0.55 8.60 8.18 1dhkA1 GLU 29 HA 0.02 0.14 0.46 -0.75 4.29 4.16 1dhkA1 GLU 29 HB2 0.03 0.00 0.14 -0.04 2.09 2.22 1dhkA1 GLU 29 HB3 0.03 -0.03 0.03 -0.04 1.99 1.97 1dhkA1 GLU 29 HG2 0.01 0.06 -0.01 -0.04 2.34 2.36 1dhkA1 GLU 29 HG3 0.01 0.15 0.06 -0.04 2.34 2.52 1dhkA1 ARG 30 H 0.07 0.55 -0.01 -0.55 8.46 8.51 1dhkA1 ARG 30 HA 0.06 0.15 0.61 -0.75 4.34 4.40 1dhkA1 ARG 30 HB2 0.07 -0.05 0.10 -0.04 1.90 1.99 1dhkA1 ARG 30 HB3 0.06 -0.05 0.07 -0.04 1.80 1.84 1dhkA1 ARG 30 HG2 0.10 0.20 0.05 -0.04 1.67 1.98 1dhkA1 ARG 30 HG3 0.13 -0.01 -0.24 -0.04 1.67 1.50 1dhkA1 ARG 30 HD2 0.05 -0.04 -0.08 -0.04 3.22 3.11 1dhkA1 ARG 30 HD3 0.05 -0.03 -0.11 -0.04 3.22 3.09 1dhkA1 TYR 31 H 0.13 0.29 -0.35 -0.55 8.29 7.81 1dhkA1 TYR 31 HA 0.04 0.17 0.88 -0.75 4.56 4.90 1dhkA1 TYR 31 HB2 0.03 -0.01 -0.30 -0.04 3.06 2.75 1dhkA1 TYR 31 HB3 0.02 -0.03 0.06 -0.04 2.98 2.99 1dhkA1 TYR 31 HD2 -0.06 -0.00 -0.11 -0.04 7.15 6.94 1dhkA1 TYR 31 HE2 -0.08 0.01 -0.09 -0.04 6.85 6.65 1dhkA1 LEU 32 H 0.14 0.47 0.14 -0.55 8.37 8.58 1dhkA1 LEU 32 HA -0.07 -0.01 0.27 -0.75 4.35 3.78 1dhkA1 LEU 32 HB2 -0.01 0.03 0.02 -0.04 1.64 1.65 1dhkA1 LEU 32 HB3 0.00 0.03 -0.08 -0.04 1.64 1.56 1dhkA1 LEU 32 HG -0.00 0.01 -0.13 -0.04 1.64 1.47 1dhkA1 LEU 32 HD13 -0.19 -0.02 -0.19 -0.04 0.93 0.50 1dhkA1 LEU 32 HD23 -0.62 -0.02 -0.12 -0.04 0.89 0.10 1dhkA1 GLY 33 H 0.04 0.46 -0.06 -0.55 8.43 8.33 1dhkA1 GLY 33 HA2 0.06 0.16 0.42 -0.51 4.01 4.14 1dhkA1 GLY 33 HA3 0.04 0.10 0.35 -0.51 4.01 3.99 1dhkA1 PRO 34 HA 0.06 0.04 0.40 -0.51 4.44 4.43 1dhkA1 PRO 34 HB2 -0.04 0.06 -0.01 -0.04 2.28 2.25 1dhkA1 PRO 34 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.96 1dhkA1 PRO 34 HG2 0.03 0.06 -0.10 -0.04 2.03 1.98 1dhkA1 PRO 34 HG3 0.03 -0.01 0.04 -0.04 2.03 2.05 1dhkA1 PRO 34 HD2 0.02 -0.07 -0.41 -0.04 3.68 3.18 1dhkA1 PRO 34 HD3 0.03 0.19 0.07 -0.04 3.65 3.91 1dhkA1 LYS 35 H -0.03 0.62 -0.29 -0.55 8.42 8.16 1dhkA1 LYS 35 HA 0.01 0.08 0.58 -0.75 4.32 4.24 1dhkA1 LYS 35 HB2 -0.07 0.01 -0.04 -0.04 1.87 1.73 1dhkA1 LYS 35 HB3 0.09 -0.07 0.11 -0.04 1.79 1.89 1dhkA1 LYS 35 HG2 -0.55 0.15 0.03 -0.04 1.46 1.04 1dhkA1 LYS 35 HG3 -1.04 -0.10 -0.03 -0.04 1.46 0.25 1dhkA1 LYS 35 HD2 -0.16 -0.04 -0.02 -0.04 1.69 1.43 1dhkA1 LYS 35 HD3 -0.18 0.08 -0.20 -0.04 1.68 1.33 1dhkA1 LYS 35 HE2 -0.10 0.04 -0.03 -0.04 2.99 2.86 1dhkA1 LYS 35 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.85 1dhkA1 GLY 36 H 0.23 0.43 -0.58 -0.55 8.43 7.97 1dhkA1 GLY 36 HA2 0.13 0.11 0.28 -0.51 4.01 4.02 1dhkA1 GLY 36 HA3 0.17 -0.02 0.34 -0.51 4.01 3.99 1dhkA1 PHE 37 H 0.38 0.49 -0.07 -0.55 8.34 8.59 1dhkA1 PHE 37 HA 0.02 -0.02 0.56 -0.75 4.62 4.43 1dhkA1 PHE 37 HB2 0.03 0.06 0.08 -0.04 3.15 3.28 1dhkA1 PHE 37 HB3 0.03 -0.09 -0.04 -0.04 3.06 2.91 1dhkA1 PHE 37 HD2 0.01 0.02 -0.18 -0.04 7.28 7.09 1dhkA1 PHE 37 HE2 0.07 -0.05 -0.09 -0.04 7.38 7.27 1dhkA1 PHE 37 HZ 0.26 0.10 -0.02 -0.04 7.32 7.62 1dhkA1 GLY 38 H 0.06 0.21 0.30 -0.55 8.43 8.45 1dhkA1 GLY 38 HA2 0.07 0.17 0.55 -0.51 4.01 4.29 1dhkA1 GLY 38 HA3 0.11 -0.01 0.29 -0.51 4.01 3.89 1dhkA1 GLY 39 H 0.19 0.20 0.17 -0.55 8.43 8.45 1dhkA1 GLY 39 HA2 0.11 0.17 0.46 -0.51 4.01 4.24 1dhkA1 GLY 39 HA3 0.41 0.01 0.26 -0.51 4.01 4.18 1dhkA1 VAL 40 H 0.15 0.67 0.25 -0.55 8.24 8.76 1dhkA1 VAL 40 HA 0.06 0.23 1.09 -0.75 4.13 4.75 1dhkA1 VAL 40 HB -0.03 0.01 0.05 -0.04 2.12 2.10 1dhkA1 VAL 40 HG13 -0.07 -0.03 -0.21 -0.04 0.97 0.62 1dhkA1 VAL 40 HG23 -0.10 0.01 -0.24 -0.04 0.95 0.58 1dhkA1 GLN 41 H 0.13 0.65 0.33 -0.55 8.47 9.04 1dhkA1 GLN 41 HE21 -0.38 -0.11 -0.12 -0.04 6.97 6.33 1dhkA1 GLN 41 HE22 -0.54 0.05 -0.18 -0.04 7.69 6.98 1dhkA1 GLN 41 HA 0.25 0.28 0.84 -0.75 4.36 4.98 1dhkA1 GLN 41 HB2 0.19 0.02 -0.10 -0.04 2.15 2.22 1dhkA1 GLN 41 HB3 0.09 -0.14 0.06 -0.04 2.02 1.99 1dhkA1 GLN 41 HG2 0.01 0.10 -0.32 -0.04 2.40 2.14 1dhkA1 GLN 41 HG3 0.15 0.06 -0.14 -0.04 2.39 2.41 1dhkA1 VAL 42 H 0.17 0.59 0.25 -0.55 8.24 8.70 1dhkA1 VAL 42 HA 0.32 0.14 0.84 -0.75 4.13 4.67 1dhkA1 VAL 42 HB 0.50 0.02 0.05 -0.04 2.12 2.65 1dhkA1 VAL 42 HG13 0.05 0.01 -0.15 -0.04 0.97 0.83 1dhkA1 VAL 42 HG23 0.12 0.07 -0.05 -0.04 0.95 1.04 1dhkA1 SER 43 H 0.46 0.11 0.13 -0.55 8.46 8.63 1dhkA1 SER 43 HA 0.34 0.05 0.51 -0.75 4.49 4.64 1dhkA1 SER 43 HB2 0.25 0.03 0.12 -0.04 3.95 4.31 1dhkA1 SER 43 HB3 0.20 0.13 0.12 -0.04 3.93 4.34 1dhkA1 PRO 44 HA 0.15 0.20 0.55 -0.51 4.44 4.83 1dhkA1 PRO 44 HB2 -0.05 0.06 0.19 -0.04 2.28 2.45 1dhkA1 PRO 44 HB3 0.00 0.03 0.18 -0.04 2.02 2.18 1dhkA1 PRO 44 HG2 -0.71 0.09 0.02 -0.04 2.03 1.39 1dhkA1 PRO 44 HG3 -0.08 0.03 0.08 -0.04 2.03 2.03 1dhkA1 PRO 44 HD2 -0.05 0.06 0.19 -0.04 3.68 3.83 1dhkA1 PRO 44 HD3 0.09 0.02 0.21 -0.04 3.65 3.93 1dhkA1 PRO 45 HA 0.53 0.07 0.55 -0.51 4.44 5.09 1dhkA1 PRO 45 HB2 -0.44 -0.04 -0.01 -0.04 2.28 1.75 1dhkA1 PRO 45 HB3 -0.12 0.03 0.02 -0.04 2.02 1.90 1dhkA1 PRO 45 HG2 0.04 0.04 -0.06 -0.04 2.03 2.01 1dhkA1 PRO 45 HG3 -0.14 0.02 -0.01 -0.04 2.03 1.86 1dhkA1 PRO 45 HD2 0.18 0.15 0.22 -0.04 3.68 4.18 1dhkA1 PRO 45 HD3 0.18 0.18 0.17 -0.04 3.65 4.15 1dhkA1 ASN 46 H 0.12 0.08 -0.24 -0.55 8.53 7.94 1dhkA1 ASN 46 HD21 -0.04 -0.03 -0.01 -0.04 7.03 6.91 1dhkA1 ASN 46 HD22 -0.14 0.29 0.06 -0.04 7.74 7.91 1dhkA1 ASN 46 HA 0.04 0.24 0.62 -0.75 4.76 4.91 1dhkA1 ASN 46 HB2 -0.11 0.11 0.16 -0.04 2.88 2.99 1dhkA1 ASN 46 HB3 -0.07 -0.03 -0.01 -0.04 2.79 2.64 1dhkA1 GLU 47 H -0.02 0.33 0.16 -0.55 8.60 8.52 1dhkA1 GLU 47 HA 0.00 0.16 0.40 -0.75 4.29 4.10 1dhkA1 GLU 47 HB2 -0.01 0.08 0.14 -0.04 2.09 2.25 1dhkA1 GLU 47 HB3 -0.05 -0.14 0.07 -0.04 1.99 1.82 1dhkA1 GLU 47 HG2 -0.01 0.05 -0.25 -0.04 2.34 2.09 1dhkA1 GLU 47 HG3 -0.00 0.00 0.07 -0.04 2.34 2.36 1dhkA1 ASN 48 H -0.01 0.10 0.28 -0.55 8.53 8.36 1dhkA1 ASN 48 HD21 -0.03 -0.15 -0.17 -0.04 7.03 6.64 1dhkA1 ASN 48 HD22 -0.02 0.53 -0.28 -0.04 7.74 7.93 1dhkA1 ASN 48 HA -0.01 0.17 1.01 -0.75 4.76 5.17 1dhkA1 ASN 48 HB2 0.01 0.27 0.08 -0.04 2.88 3.20 1dhkA1 ASN 48 HB3 -0.01 0.10 -0.15 -0.04 2.79 2.69 1dhkA1 VAL 49 H 0.02 0.59 0.25 -0.55 8.24 8.55 1dhkA1 VAL 49 HA 0.00 0.04 0.65 -0.75 4.13 4.07 1dhkA1 VAL 49 HB 0.04 0.02 0.11 -0.04 2.12 2.26 1dhkA1 VAL 49 HG13 0.04 -0.00 -0.05 -0.04 0.97 0.92 1dhkA1 VAL 49 HG23 0.00 0.02 0.07 -0.04 0.95 1.00 1dhkA1 VAL 50 H -0.02 0.61 0.27 -0.55 8.24 8.55 1dhkA1 VAL 50 HA -0.06 0.11 0.74 -0.75 4.13 4.16 1dhkA1 VAL 50 HB -0.03 0.01 -0.02 -0.04 2.12 2.04 1dhkA1 VAL 50 HG13 -0.05 -0.02 -0.24 -0.04 0.97 0.62 1dhkA1 VAL 50 HG23 -0.03 -0.02 -0.30 -0.04 0.95 0.56 1dhkA1 VAL 51 H -0.12 0.22 0.14 -0.55 8.24 7.93 1dhkA1 VAL 51 HA -0.08 0.13 0.88 -0.75 4.13 4.31 1dhkA1 VAL 51 HB -0.35 -0.01 0.14 -0.04 2.12 1.86 1dhkA1 VAL 51 HG13 -0.17 0.02 -0.18 -0.04 0.97 0.60 1dhkA1 VAL 51 HG23 -0.05 0.02 -0.13 -0.04 0.95 0.76 1dhkA1 THR 52 H -0.08 0.17 0.08 -0.55 8.28 7.90 1dhkA1 THR 52 HA -0.10 0.11 0.88 -0.75 4.39 4.53 1dhkA1 THR 52 HB -0.06 -0.00 0.04 -0.04 4.32 4.26 1dhkA1 THR 52 HG23 -0.05 0.01 -0.14 -0.04 1.22 1.00 1dhkA1 ASN 53 H -0.12 0.08 -0.13 -0.55 8.53 7.81 1dhkA1 ASN 53 HD21 -0.07 -0.00 -0.03 -0.04 7.03 6.89 1dhkA1 ASN 53 HD22 -0.06 -0.01 -0.00 -0.04 7.74 7.63 1dhkA1 ASN 53 HA -0.22 0.05 0.60 -0.75 4.76 4.43 1dhkA1 ASN 53 HB2 -0.09 0.03 -0.14 -0.04 2.88 2.64 1dhkA1 ASN 53 HB3 -0.08 -0.01 0.14 -0.04 2.79 2.80 1dhkA1 PRO 54 HA -0.60 0.08 0.24 -0.51 4.44 3.65 1dhkA1 PRO 54 HB2 -1.26 0.06 -0.27 -0.04 2.28 0.77 1dhkA1 PRO 54 HB3 -2.77 0.02 -0.02 -0.04 2.02 -0.79 1dhkA1 PRO 54 HG2 -0.55 0.00 -0.00 -0.04 2.03 1.44 1dhkA1 PRO 54 HG3 -0.70 0.04 0.00 -0.04 2.03 1.33 1dhkA1 PRO 54 HD2 -0.23 0.04 0.12 -0.04 3.68 3.57 1dhkA1 PRO 54 HD3 -0.04 0.19 0.40 -0.04 3.65 4.16 1dhkA1 SER 55 H -0.45 0.08 -0.04 -0.55 8.46 7.51 1dhkA1 SER 55 HA -0.12 0.08 0.33 -0.75 4.49 4.03 1dhkA1 SER 55 HB2 -0.02 0.04 0.10 -0.04 3.95 4.03 1dhkA1 SER 55 HB3 0.15 -0.06 0.14 -0.04 3.93 4.12 1dhkA1 ARG 56 H -0.14 0.58 0.39 -0.55 8.46 8.73 1dhkA1 ARG 56 HA -0.16 0.03 0.45 -0.75 4.34 3.91 1dhkA1 ARG 56 HB2 -0.03 0.05 0.12 -0.04 1.90 2.00 1dhkA1 ARG 56 HB3 -0.07 -0.01 0.15 -0.04 1.80 1.83 1dhkA1 ARG 56 HG2 -0.04 -0.10 -0.22 -0.04 1.67 1.27 1dhkA1 ARG 56 HG3 -0.05 0.01 -0.01 -0.04 1.67 1.58 1dhkA1 ARG 56 HD2 -0.09 0.32 0.15 -0.04 3.22 3.55 1dhkA1 ARG 56 HD3 -0.06 -0.04 -0.03 -0.04 3.22 3.05 1dhkA1 PRO 57 HA 0.05 0.23 0.36 -0.51 4.44 4.57 1dhkA1 PRO 57 HB2 -1.99 -0.12 0.00 -0.04 2.28 0.13 1dhkA1 PRO 57 HB3 -0.49 -0.01 -0.09 -0.04 2.02 1.40 1dhkA1 PRO 57 HG2 -1.46 -0.17 -0.07 -0.04 2.03 0.29 1dhkA1 PRO 57 HG3 -2.18 0.07 -0.07 -0.04 2.03 -0.19 1dhkA1 PRO 57 HD2 -0.45 0.05 0.17 -0.04 3.68 3.41 1dhkA1 PRO 57 HD3 -0.47 0.34 -0.27 -0.04 3.65 3.21 1dhkA1 TRP 58 H 0.04 0.54 0.05 -0.55 7.97 8.06 1dhkA1 TRP 58 HE1 0.23 0.37 0.17 -0.04 10.20 10.93 1dhkA1 TRP 58 HA 0.02 0.11 0.43 -0.75 4.62 4.42 1dhkA1 TRP 58 HB2 0.41 -0.07 0.05 -0.04 3.23 3.58 1dhkA1 TRP 58 HB3 0.23 0.14 0.10 -0.04 3.23 3.66 1dhkA1 TRP 58 HD1 0.12 0.27 -0.19 -0.04 7.22 7.38 1dhkA1 TRP 58 HE3 0.66 -0.02 -0.35 -0.04 7.59 7.83 1dhkA1 TRP 58 HZ2 0.17 0.01 -0.03 -0.04 7.44 7.55 1dhkA1 TRP 58 HZ3 0.17 -0.03 -0.12 -0.04 7.13 7.10 1dhkA1 TRP 58 HH2 0.08 -0.04 -0.07 -0.04 7.19 7.12 1dhkA1 TRP 59 H -1.34 0.13 -0.25 -0.55 7.97 5.96 1dhkA1 TRP 59 HE1 -0.03 -0.05 -0.02 -0.04 10.20 10.07 1dhkA1 TRP 59 HA -0.01 0.12 0.34 -0.75 4.62 4.31 1dhkA1 TRP 59 HB2 -0.43 0.04 0.04 -0.04 3.23 2.84 1dhkA1 TRP 59 HB3 -1.80 0.00 0.01 -0.04 3.23 1.41 1dhkA1 TRP 59 HD1 -1.48 0.05 0.01 -0.04 7.22 5.76 1dhkA1 TRP 59 HE3 -0.15 0.01 -0.42 -0.04 7.59 6.99 1dhkA1 TRP 59 HZ2 -0.15 -0.01 -0.02 -0.04 7.44 7.22 1dhkA1 TRP 59 HZ3 -0.10 0.00 -0.09 -0.04 7.13 6.89 1dhkA1 TRP 59 HH2 -0.14 0.06 -0.01 -0.04 7.19 7.06 1dhkA1 GLU 60 H -0.37 0.40 -0.56 -0.55 8.60 7.52 1dhkA1 GLU 60 HA 0.09 0.05 0.42 -0.75 4.29 4.10 1dhkA1 GLU 60 HB2 -0.09 0.18 0.11 -0.04 2.09 2.25 1dhkA1 GLU 60 HB3 -0.35 -0.06 0.08 -0.04 1.99 1.62 1dhkA1 GLU 60 HG2 -0.17 0.38 0.01 -0.04 2.34 2.52 1dhkA1 GLU 60 HG3 -0.06 -0.01 -0.19 -0.04 2.34 2.04 1dhkA1 ARG 61 H 0.09 0.34 -0.30 -0.55 8.46 8.04 1dhkA1 ARG 61 HA -0.01 0.09 0.34 -0.75 4.34 4.01 1dhkA1 ARG 61 HB2 0.04 0.07 0.11 -0.04 1.90 2.08 1dhkA1 ARG 61 HB3 -0.09 0.02 0.16 -0.04 1.80 1.85 1dhkA1 ARG 61 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.61 1dhkA1 ARG 61 HG3 0.03 0.07 0.08 -0.04 1.67 1.81 1dhkA1 ARG 61 HD2 -0.00 -0.02 0.05 -0.04 3.22 3.21 1dhkA1 ARG 61 HD3 0.09 -0.02 0.08 -0.04 3.22 3.33 1dhkA1 TYR 62 H 0.28 0.35 -0.80 -0.55 8.29 7.57 1dhkA1 TYR 62 HA 0.20 0.17 0.77 -0.75 4.56 4.94 1dhkA1 TYR 62 HB2 0.24 0.10 0.04 -0.04 3.06 3.40 1dhkA1 TYR 62 HB3 0.28 -0.04 0.13 -0.04 2.98 3.31 1dhkA1 TYR 62 HD2 0.32 0.00 -0.06 -0.04 7.15 7.37 1dhkA1 TYR 62 HE2 0.42 -0.02 -0.09 -0.04 6.85 7.12 1dhkA1 GLN 63 H 0.12 0.32 -0.50 -0.55 8.47 7.86 1dhkA1 GLN 63 HE21 0.22 -0.04 -0.04 -0.04 6.97 7.07 1dhkA1 GLN 63 HE22 0.29 0.06 -0.10 -0.04 7.69 7.91 1dhkA1 GLN 63 HA 0.19 0.31 0.65 -0.75 4.36 4.75 1dhkA1 GLN 63 HB2 0.11 0.13 0.24 -0.04 2.15 2.59 1dhkA1 GLN 63 HB3 0.09 -0.18 0.15 -0.04 2.02 2.04 1dhkA1 GLN 63 HG2 0.10 0.13 -0.06 -0.04 2.40 2.53 1dhkA1 GLN 63 HG3 0.21 0.05 -0.24 -0.04 2.39 2.37 1dhkA1 PRO 64 HA -0.05 0.23 0.57 -0.51 4.44 4.69 1dhkA1 PRO 64 HB2 -0.15 -0.03 0.01 -0.04 2.28 2.07 1dhkA1 PRO 64 HB3 -0.13 0.08 0.09 -0.04 2.02 2.01 1dhkA1 PRO 64 HG2 -0.05 0.22 0.05 -0.04 2.03 2.21 1dhkA1 PRO 64 HG3 -0.01 0.01 -0.03 -0.04 2.03 1.96 1dhkA1 PRO 64 HD2 0.09 0.15 -0.12 -0.04 3.68 3.76 1dhkA1 PRO 64 HD3 0.16 0.19 -0.58 -0.04 3.65 3.38 1dhkA1 VAL 65 H -0.10 0.56 0.35 -0.55 8.24 8.50 1dhkA1 VAL 65 HA 0.02 0.13 0.75 -0.75 4.13 4.28 1dhkA1 VAL 65 HB 0.12 -0.01 -0.04 -0.04 2.12 2.14 1dhkA1 VAL 65 HG13 0.09 0.01 -0.22 -0.04 0.97 0.81 1dhkA1 VAL 65 HG23 -0.01 0.00 -0.36 -0.04 0.95 0.54 1dhkA1 SER 66 H -0.20 0.30 0.28 -0.55 8.46 8.29 1dhkA1 SER 66 HA -0.42 0.13 0.33 -0.75 4.49 3.79 1dhkA1 SER 66 HB2 -0.13 0.11 0.04 -0.04 3.95 3.94 1dhkA1 SER 66 HB3 -0.07 0.08 -0.33 -0.04 3.93 3.57 1dhkA1 TYR 67 H -0.26 0.26 0.09 -0.55 8.29 7.82 1dhkA1 TYR 67 HA -0.43 0.22 0.90 -0.75 4.56 4.50 1dhkA1 TYR 67 HB2 -0.20 0.07 0.10 -0.04 3.06 2.98 1dhkA1 TYR 67 HB3 -0.50 0.01 0.18 -0.04 2.98 2.64 1dhkA1 TYR 67 HD2 -0.61 0.04 -0.03 -0.04 7.15 6.51 1dhkA1 TYR 67 HE2 -0.25 0.06 -0.12 -0.04 6.85 6.50 1dhkA1 LYS 68 H -0.06 -0.01 -0.17 -0.55 8.42 7.63 1dhkA1 LYS 68 HA 0.03 0.13 0.54 -0.75 4.32 4.28 1dhkA1 LYS 68 HB2 -0.00 -0.07 0.08 -0.04 1.87 1.84 1dhkA1 LYS 68 HB3 0.02 0.03 -0.01 -0.04 1.79 1.79 1dhkA1 LYS 68 HG2 0.01 0.08 0.05 -0.04 1.46 1.56 1dhkA1 LYS 68 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.41 1dhkA1 LYS 68 HD2 0.00 -0.07 -0.01 -0.04 1.69 1.57 1dhkA1 LYS 68 HD3 0.02 0.03 0.00 -0.04 1.68 1.69 1dhkA1 LYS 68 HE2 0.01 0.05 0.02 -0.04 2.99 3.04 1dhkA1 LYS 68 HE3 0.00 -0.01 0.03 -0.04 2.99 2.98 1dhkA1 LEU 69 H 0.04 0.14 0.16 -0.55 8.37 8.16 1dhkA1 LEU 69 HA 0.02 0.40 0.53 -0.75 4.35 4.55 1dhkA1 LEU 69 HB2 0.01 -0.10 0.25 -0.04 1.64 1.75 1dhkA1 LEU 69 HB3 -0.05 -0.04 0.06 -0.04 1.64 1.57 1dhkA1 LEU 69 HG -0.56 0.00 -0.05 -0.04 1.64 0.99 1dhkA1 LEU 69 HD13 0.06 0.05 -0.19 -0.04 0.93 0.80 1dhkA1 LEU 69 HD23 -0.05 -0.00 0.03 -0.04 0.89 0.82 1dhkA1 CYS 70 H 0.06 0.46 0.05 -0.55 8.50 8.53 1dhkA1 CYS 70 HA 0.10 0.13 0.88 -0.75 4.58 4.93 1dhkA1 CYS 70 HB2 0.05 -0.06 -0.43 -0.04 2.97 2.49 1dhkA1 CYS 70 HB3 0.03 -0.06 -0.04 -0.04 2.97 2.85 1dhkA1 THR 71 H 0.07 0.65 0.24 -0.55 8.28 8.70 1dhkA1 THR 71 HA -0.00 0.15 0.79 -0.75 4.39 4.57 1dhkA1 THR 71 HB -0.03 -0.12 0.14 -0.04 4.32 4.27 1dhkA1 THR 71 HG23 0.09 0.08 -0.51 -0.04 1.22 0.84 1dhkA1 ARG 72 H -0.08 0.21 0.16 -0.55 8.46 8.20 1dhkA1 ARG 72 HA -0.09 0.13 0.44 -0.75 4.34 4.06 1dhkA1 ARG 72 HB2 -0.10 0.00 0.14 -0.04 1.90 1.90 1dhkA1 ARG 72 HB3 -0.10 0.02 0.11 -0.04 1.80 1.78 1dhkA1 ARG 72 HG2 -0.06 0.01 0.08 -0.04 1.67 1.66 1dhkA1 ARG 72 HG3 -0.06 -0.03 0.08 -0.04 1.67 1.61 1dhkA1 ARG 72 HD2 -0.07 0.04 0.16 -0.04 3.22 3.32 1dhkA1 ARG 72 HD3 -0.06 0.02 0.09 -0.04 3.22 3.23 1dhkA1 SER 73 H -0.33 0.07 -0.29 -0.55 8.46 7.37 1dhkA1 SER 73 HA -0.51 0.13 0.53 -0.75 4.49 3.88 1dhkA1 SER 73 HB2 -1.55 0.04 -0.02 -0.04 3.95 2.38 1dhkA1 SER 73 HB3 -2.57 -0.13 0.09 -0.04 3.93 1.28 1dhkA1 GLY 74 H -0.31 0.31 -0.34 -0.55 8.43 7.55 1dhkA1 GLY 74 HA2 -0.06 0.07 0.26 -0.51 4.01 3.77 1dhkA1 GLY 74 HA3 -0.08 0.03 0.78 -0.51 4.01 4.23 1dhkA1 ASN 75 H 0.21 0.03 0.20 -0.55 8.53 8.43 1dhkA1 ASN 75 HD21 0.07 0.03 0.05 -0.04 7.03 7.14 1dhkA1 ASN 75 HD22 0.06 0.11 0.05 -0.04 7.74 7.92 1dhkA1 ASN 75 HA 0.18 0.39 1.06 -0.75 4.76 5.64 1dhkA1 ASN 75 HB2 0.10 -0.04 0.27 -0.04 2.88 3.17 1dhkA1 ASN 75 HB3 0.09 0.11 0.09 -0.04 2.79 3.04 1dhkA1 GLU 76 H 0.13 0.22 0.29 -0.55 8.60 8.69 1dhkA1 GLU 76 HA 0.16 0.13 0.44 -0.75 4.29 4.26 1dhkA1 GLU 76 HB2 0.08 0.06 0.25 -0.04 2.09 2.43 1dhkA1 GLU 76 HB3 0.09 -0.04 0.18 -0.04 1.99 2.18 1dhkA1 GLU 76 HG2 0.10 -0.01 -0.15 -0.04 2.34 2.24 1dhkA1 GLU 76 HG3 0.09 0.03 0.12 -0.04 2.34 2.53 1dhkA1 ASN 77 H 0.12 0.10 -0.06 -0.55 8.53 8.14 1dhkA1 ASN 77 HD21 0.06 0.05 0.01 -0.04 7.03 7.11 1dhkA1 ASN 77 HD22 0.07 0.04 0.04 -0.04 7.74 7.85 1dhkA1 ASN 77 HA 0.10 0.17 0.53 -0.75 4.76 4.81 1dhkA1 ASN 77 HB2 0.09 -0.05 0.10 -0.04 2.88 2.98 1dhkA1 ASN 77 HB3 0.07 0.08 0.05 -0.04 2.79 2.94 1dhkA1 GLU 78 H 0.18 0.04 -0.18 -0.55 8.60 8.10 1dhkA1 GLU 78 HA 0.14 0.10 0.44 -0.75 4.29 4.21 1dhkA1 GLU 78 HB2 0.38 0.01 0.17 -0.04 2.09 2.61 1dhkA1 GLU 78 HB3 0.32 -0.02 0.05 -0.04 1.99 2.29 1dhkA1 GLU 78 HG2 0.12 0.07 0.06 -0.04 2.34 2.54 1dhkA1 GLU 78 HG3 0.13 -0.05 0.06 -0.04 2.34 2.44 1dhkA1 PHE 79 H 0.32 0.45 -0.24 -0.55 8.34 8.32 1dhkA1 PHE 79 HA -0.53 0.01 0.39 -0.75 4.62 3.74 1dhkA1 PHE 79 HB2 -0.32 0.03 -0.04 -0.04 3.15 2.78 1dhkA1 PHE 79 HB3 -0.11 0.11 0.11 -0.04 3.06 3.13 1dhkA1 PHE 79 HD2 -1.21 0.01 -0.14 -0.04 7.28 5.89 1dhkA1 PHE 79 HE2 -0.47 0.03 -0.06 -0.04 7.38 6.83 1dhkA1 PHE 79 HZ -0.25 0.00 -0.08 -0.04 7.32 6.95 1dhkA1 ARG 80 H 0.13 0.49 -0.11 -0.55 8.46 8.42 1dhkA1 ARG 80 HA -0.06 0.10 0.47 -0.75 4.34 4.10 1dhkA1 ARG 80 HB2 0.07 0.02 0.22 -0.04 1.90 2.17 1dhkA1 ARG 80 HB3 0.06 0.02 0.06 -0.04 1.80 1.90 1dhkA1 ARG 80 HG2 0.12 0.02 0.09 -0.04 1.67 1.86 1dhkA1 ARG 80 HG3 0.16 0.22 0.16 -0.04 1.67 2.17 1dhkA1 ARG 80 HD2 0.09 -0.10 -0.01 -0.04 3.22 3.16 1dhkA1 ARG 80 HD3 0.08 0.02 0.03 -0.04 3.22 3.32 1dhkA1 ASP 81 H 0.02 0.49 -0.17 -0.55 8.40 8.19 1dhkA1 ASP 81 HA 0.00 0.04 0.39 -0.75 4.63 4.30 1dhkA1 ASP 81 HB2 0.04 0.07 0.14 -0.04 2.71 2.92 1dhkA1 ASP 81 HB3 0.04 0.06 0.15 -0.04 2.70 2.90 1dhkA1 MET 82 H -0.10 0.42 -0.29 -0.55 8.47 7.95 1dhkA1 MET 82 HA -0.08 -0.02 0.41 -0.75 4.52 4.07 1dhkA1 MET 82 HB2 -0.01 0.02 0.10 -0.04 2.15 2.22 1dhkA1 MET 82 HB3 -0.38 0.13 0.17 -0.04 2.03 1.91 1dhkA1 MET 82 HG2 -0.29 0.07 -0.43 -0.04 2.63 1.94 1dhkA1 MET 82 HG3 -0.07 -0.09 -0.10 -0.04 2.56 2.26 1dhkA1 MET 82 HE3 -1.00 0.03 -0.06 -0.04 2.10 1.03 1dhkA1 VAL 83 H -0.45 0.50 -0.14 -0.55 8.24 7.60 1dhkA1 VAL 83 HA -0.42 -0.00 0.33 -0.75 4.13 3.28 1dhkA1 VAL 83 HB -0.34 0.11 0.10 -0.04 2.12 1.95 1dhkA1 VAL 83 HG13 -0.41 -0.01 -0.32 -0.04 0.97 0.19 1dhkA1 VAL 83 HG23 -0.81 0.02 -0.03 -0.04 0.95 0.09 1dhkA1 THR 84 H -0.19 0.55 -0.16 -0.55 8.28 7.94 1dhkA1 THR 84 HA -0.29 0.09 0.46 -0.75 4.39 3.90 1dhkA1 THR 84 HB 0.01 0.01 0.18 -0.04 4.32 4.48 1dhkA1 THR 84 HG23 0.25 -0.02 -0.07 -0.04 1.22 1.33 1dhkA1 ARG 85 H -0.09 0.61 -0.03 -0.55 8.46 8.40 1dhkA1 ARG 85 HA -0.02 0.01 0.37 -0.75 4.34 3.95 1dhkA1 ARG 85 HB2 -0.05 0.04 0.17 -0.04 1.90 2.01 1dhkA1 ARG 85 HB3 -0.02 -0.02 0.03 -0.04 1.80 1.75 1dhkA1 ARG 85 HG2 0.01 -0.04 0.03 -0.04 1.67 1.63 1dhkA1 ARG 85 HG3 -0.00 0.04 0.11 -0.04 1.67 1.77 1dhkA1 ARG 85 HD2 0.01 -0.08 -0.02 -0.04 3.22 3.09 1dhkA1 ARG 85 HD3 -0.00 -0.01 -0.13 -0.04 3.22 3.04 1dhkA1 CYS 86 H -0.18 0.56 -0.18 -0.55 8.50 8.15 1dhkA1 CYS 86 HA -0.10 -0.03 0.43 -0.75 4.58 4.12 1dhkA1 CYS 86 HB2 -0.25 0.05 0.10 -0.04 2.97 2.83 1dhkA1 CYS 86 HB3 -0.17 0.16 -0.06 -0.04 2.97 2.87 1dhkA1 ASN 87 H -0.43 0.49 -0.08 -0.55 8.53 7.96 1dhkA1 ASN 87 HD21 -0.62 0.36 0.13 -0.04 7.03 6.85 1dhkA1 ASN 87 HD22 -2.00 -0.06 0.03 -0.04 7.74 5.67 1dhkA1 ASN 87 HA -0.43 0.05 0.31 -0.75 4.76 3.93 1dhkA1 ASN 87 HB2 -1.37 0.14 0.24 -0.04 2.88 1.85 1dhkA1 ASN 87 HB3 -2.21 -0.06 -0.00 -0.04 2.79 0.48 1dhkA1 ASN 88 H -0.16 0.47 -0.30 -0.55 8.53 7.99 1dhkA1 ASN 88 HD21 0.18 -0.08 -0.04 -0.04 7.03 7.05 1dhkA1 ASN 88 HD22 0.09 -0.06 -0.05 -0.04 7.74 7.68 1dhkA1 ASN 88 HA 0.16 0.03 0.41 -0.75 4.76 4.61 1dhkA1 ASN 88 HB2 0.03 0.11 0.12 -0.04 2.88 3.10 1dhkA1 ASN 88 HB3 0.07 -0.08 0.04 -0.04 2.79 2.77 1dhkA1 VAL 89 H -0.06 0.38 -0.42 -0.55 8.24 7.59 1dhkA1 VAL 89 HA 0.01 0.16 0.95 -0.75 4.13 4.50 1dhkA1 VAL 89 HB 0.01 -0.04 0.18 -0.04 2.12 2.24 1dhkA1 VAL 89 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 1dhkA1 VAL 89 HG23 -0.02 0.04 -0.12 -0.04 0.95 0.80 1dhkA1 GLY 90 H -0.06 0.42 -0.40 -0.55 8.43 7.85 1dhkA1 GLY 90 HA2 -0.07 0.03 0.31 -0.51 4.01 3.77 1dhkA1 GLY 90 HA3 -0.02 0.03 0.41 -0.51 4.01 3.93 1dhkA1 VAL 91 H -0.10 0.53 -0.16 -0.55 8.24 7.97 1dhkA1 VAL 91 HA 0.00 0.30 0.77 -0.75 4.13 4.45 1dhkA1 VAL 91 HB -0.07 -0.11 -0.02 -0.04 2.12 1.89 1dhkA1 VAL 91 HG13 -0.00 -0.02 -0.32 -0.04 0.97 0.59 1dhkA1 VAL 91 HG23 0.02 0.07 -0.31 -0.04 0.95 0.68 1dhkA1 ARG 92 H 0.00 0.62 0.24 -0.55 8.46 8.77 1dhkA1 ARG 92 HA -0.22 0.17 0.63 -0.75 4.34 4.16 1dhkA1 ARG 92 HB2 -0.08 -0.07 -0.00 -0.04 1.90 1.70 1dhkA1 ARG 92 HB3 -0.36 -0.07 0.07 -0.04 1.80 1.40 1dhkA1 ARG 92 HG2 0.03 0.09 0.10 -0.04 1.67 1.84 1dhkA1 ARG 92 HG3 0.10 0.17 -0.09 -0.04 1.67 1.82 1dhkA1 ARG 92 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.15 1dhkA1 ARG 92 HD3 -0.17 -0.07 -0.32 -0.04 3.22 2.63 1dhkA1 ILE 93 H -0.38 0.24 0.22 -0.55 8.25 7.78 1dhkA1 ILE 93 HA -0.18 0.21 1.01 -0.75 4.18 4.46 1dhkA1 ILE 93 HB -0.34 -0.01 0.11 -0.04 1.89 1.61 1dhkA1 ILE 93 HG12 -0.29 0.10 -0.24 -0.04 1.49 1.01 1dhkA1 ILE 93 HG13 -0.39 -0.04 -0.12 -0.04 1.21 0.63 1dhkA1 ILE 93 HG23 -0.25 -0.02 -0.17 -0.04 0.93 0.44 1dhkA1 ILE 93 HD13 -0.19 0.01 -0.16 -0.04 0.88 0.50 1dhkA1 TYR 94 H 0.06 0.73 0.33 -0.55 8.29 8.85 1dhkA1 TYR 94 HA -0.15 0.29 0.93 -0.75 4.56 4.88 1dhkA1 TYR 94 HB2 0.18 -0.09 -0.05 -0.04 3.06 3.06 1dhkA1 TYR 94 HB3 0.15 -0.01 -0.29 -0.04 2.98 2.78 1dhkA1 TYR 94 HD2 0.13 -0.03 -0.36 -0.04 7.15 6.85 1dhkA1 TYR 94 HE2 0.12 0.11 -0.27 -0.04 6.85 6.77 1dhkA1 VAL 95 H -0.18 0.65 0.33 -0.55 8.24 8.49 1dhkA1 VAL 95 HA 0.11 0.12 0.85 -0.75 4.13 4.45 1dhkA1 VAL 95 HB 0.22 0.05 0.07 -0.04 2.12 2.42 1dhkA1 VAL 95 HG13 0.14 -0.01 -0.30 -0.04 0.97 0.75 1dhkA1 VAL 95 HG23 0.10 0.01 -0.10 -0.04 0.95 0.92 1dhkA1 ASP 96 H 0.15 0.32 0.08 -0.55 8.40 8.40 1dhkA1 ASP 96 HA 0.05 0.04 0.65 -0.75 4.63 4.62 1dhkA1 ASP 96 HB2 0.15 0.25 0.13 -0.04 2.71 3.19 1dhkA1 ASP 96 HB3 0.15 -0.05 0.12 -0.04 2.70 2.88 1dhkA1 ALA 97 H 0.05 0.70 0.35 -0.55 8.40 8.95 1dhkA1 ALA 97 HA 0.12 0.09 0.72 -0.75 4.34 4.52 1dhkA1 ALA 97 HB3 -0.08 0.02 0.02 -0.04 1.41 1.32 1dhkA1 VAL 98 H 0.11 0.27 0.13 -0.55 8.24 8.20 1dhkA1 VAL 98 HA 0.04 0.01 0.72 -0.75 4.13 4.15 1dhkA1 VAL 98 HB 0.02 0.05 0.21 -0.04 2.12 2.37 1dhkA1 VAL 98 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.84 1dhkA1 VAL 98 HG23 0.08 0.04 -0.01 -0.04 0.95 1.02 1dhkA1 ILE 99 H -0.04 0.23 0.09 -0.55 8.25 7.97 1dhkA1 ILE 99 HA -0.02 0.31 0.99 -0.75 4.18 4.71 1dhkA1 ILE 99 HB -0.05 0.01 0.04 -0.04 1.89 1.85 1dhkA1 ILE 99 HG12 -0.04 0.04 -0.07 -0.04 1.49 1.38 1dhkA1 ILE 99 HG13 -0.03 0.04 -0.29 -0.04 1.21 0.89 1dhkA1 ILE 99 HG23 -0.04 -0.01 -0.34 -0.04 0.93 0.50 1dhkA1 ILE 99 HD13 -0.07 -0.00 -0.11 -0.04 0.88 0.66 1dhkA1 ASN 100 H -0.17 0.05 0.05 -0.55 8.53 7.91 1dhkA1 ASN 100 HD21 0.11 0.01 -0.03 -0.04 7.03 7.08 1dhkA1 ASN 100 HD22 0.63 -0.06 -0.13 -0.04 7.74 8.14 1dhkA1 ASN 100 HA -0.01 0.15 0.63 -0.75 4.76 4.77 1dhkA1 ASN 100 HB2 0.05 0.05 0.01 -0.04 2.88 2.95 1dhkA1 ASN 100 HB3 0.05 -0.07 0.07 -0.04 2.79 2.80 1dhkA1 HIS 101 H -0.43 0.09 -0.15 -0.55 8.41 7.38 1dhkA1 HIS 101 HA -0.00 0.07 0.84 -0.75 4.63 4.78 1dhkA1 HIS 101 HB2 0.01 0.06 -0.12 -0.04 3.26 3.17 1dhkA1 HIS 101 HB3 0.01 -0.01 -0.37 -0.04 3.20 2.79 1dhkA1 HIS 101 HD2 0.03 0.42 -0.19 -0.04 6.97 7.18 1dhkA1 HIS 101 HE1 0.09 -0.12 -0.04 -0.04 7.75 7.63 1dhkA1 MET 102 H 0.15 0.44 0.11 -0.55 8.47 8.62 1dhkA1 MET 102 HA -0.11 0.16 0.69 -0.75 4.52 4.51 1dhkA1 MET 102 HB2 -0.19 -0.01 0.06 -0.04 2.15 1.97 1dhkA1 MET 102 HB3 -0.75 -0.04 0.14 -0.04 2.03 1.34 1dhkA1 MET 102 HG2 -0.16 -0.02 -0.24 -0.04 2.63 2.17 1dhkA1 MET 102 HG3 -0.71 -0.06 -0.16 -0.04 2.56 1.59 1dhkA1 MET 102 HE3 -0.47 -0.00 -0.42 -0.04 2.10 1.17 1dhkA1 CYS 103 H -0.06 0.12 0.10 -0.55 8.50 8.12 1dhkA1 CYS 103 HA 0.08 0.15 0.58 -0.75 4.58 4.63 1dhkA1 CYS 103 HB2 0.08 -0.13 0.16 -0.04 2.97 3.04 1dhkA1 CYS 103 HB3 0.09 0.17 -0.06 -0.04 2.97 3.13 1dhkA1 GLY 104 H 0.04 0.12 0.14 -0.55 8.43 8.18 1dhkA1 GLY 104 HA2 -0.03 0.20 0.45 -0.51 4.01 4.12 1dhkA1 GLY 104 HA3 -0.01 0.01 0.31 -0.51 4.01 3.81 1dhkA1 SER 105 H -0.04 0.78 0.37 -0.55 8.46 9.03 1dhkA1 SER 105 HA -0.05 0.08 0.33 -0.75 4.49 4.10 1dhkA1 SER 105 HB2 -0.06 0.02 0.05 -0.04 3.95 3.92 1dhkA1 SER 105 HB3 -0.06 -0.01 0.08 -0.04 3.93 3.89 1dhkA1 GLY 106 H -0.03 0.04 -0.44 -0.55 8.43 7.45 1dhkA1 GLY 106 HA2 -0.04 0.17 0.61 -0.51 4.01 4.24 1dhkA1 GLY 106 HA3 -0.03 -0.02 0.24 -0.51 4.01 3.69 1dhkA1 ALA 107 H -0.02 0.42 -0.47 -0.55 8.40 7.78 1dhkA1 ALA 107 HA -0.02 0.01 0.48 -0.75 4.34 4.06 1dhkA1 ALA 107 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 1dhkA1 ALA 108 H -0.03 0.08 0.17 -0.55 8.40 8.07 1dhkA1 ALA 108 HA -0.05 0.06 0.59 -0.75 4.34 4.18 1dhkA1 ALA 108 HB3 -0.03 0.02 0.12 -0.04 1.41 1.47 1dhkA1 ALA 109 H -0.07 0.07 0.24 -0.55 8.40 8.09 1dhkA1 ALA 109 HA -0.23 0.20 0.63 -0.75 4.34 4.18 1dhkA1 ALA 109 HB3 -0.11 -0.03 0.23 -0.04 1.41 1.46 1dhkA1 GLY 110 H -0.39 0.58 0.47 -0.55 8.43 8.54 1dhkA1 GLY 110 HA2 0.11 0.02 0.38 -0.51 4.01 4.00 1dhkA1 GLY 110 HA3 -0.01 0.14 0.64 -0.51 4.01 4.27 1dhkA1 THR 111 H 0.04 0.17 0.13 -0.55 8.28 8.06 1dhkA1 THR 111 HA 0.02 0.46 0.60 -0.75 4.39 4.71 1dhkA1 THR 111 HB 0.09 -0.11 -0.05 -0.04 4.32 4.22 1dhkA1 THR 111 HG23 0.03 -0.01 0.05 -0.04 1.22 1.24 1dhkA1 GLY 112 H -0.02 0.14 -0.17 -0.55 8.43 7.83 1dhkA1 GLY 112 HA2 -0.01 0.13 0.54 -0.51 4.01 4.16 1dhkA1 GLY 112 HA3 -0.02 0.03 0.38 -0.51 4.01 3.89 1dhkA1 THR 113 H -0.01 0.68 0.01 -0.55 8.28 8.42 1dhkA1 THR 113 HA -0.01 0.16 0.84 -0.75 4.39 4.63 1dhkA1 THR 113 HB -0.00 -0.07 -0.03 -0.04 4.32 4.18 1dhkA1 THR 113 HG23 -0.01 -0.00 -0.35 -0.04 1.22 0.82 1dhkA1 THR 114 H -0.01 0.66 0.24 -0.55 8.28 8.62 1dhkA1 THR 114 HA -0.02 0.11 0.38 -0.75 4.39 4.11 1dhkA1 THR 114 HB -0.02 -0.04 0.09 -0.04 4.32 4.31 1dhkA1 THR 114 HG23 -0.03 0.06 0.00 -0.04 1.22 1.21 1dhkA1 CYS 115 H 0.00 -0.03 -0.35 -0.55 8.50 7.57 1dhkA1 CYS 115 HA 0.01 0.30 0.94 -0.75 4.58 5.07 1dhkA1 CYS 115 HB2 0.01 0.07 -0.07 -0.04 2.97 2.94 1dhkA1 CYS 115 HB3 0.01 -0.06 0.01 -0.04 2.97 2.89 1dhkA1 GLY 116 H 0.01 0.27 -0.20 -0.55 8.43 7.96 1dhkA1 GLY 116 HA2 0.01 0.19 0.38 -0.51 4.01 4.09 1dhkA1 GLY 116 HA3 0.02 0.08 0.42 -0.51 4.01 4.02 1dhkA1 SER 117 H 0.02 -0.12 -0.41 -0.55 8.46 7.40 1dhkA1 SER 117 HA 0.05 0.09 0.47 -0.75 4.49 4.34 1dhkA1 SER 117 HB2 0.01 -0.07 -0.10 -0.04 3.95 3.75 1dhkA1 SER 117 HB3 0.03 0.08 -0.00 -0.04 3.93 4.00 1dhkA1 TYR 118 H 0.13 0.07 0.18 -0.55 8.29 8.12 1dhkA1 TYR 118 HA -0.03 0.38 0.80 -0.75 4.56 4.95 1dhkA1 TYR 118 HB2 -0.02 0.02 0.04 -0.04 3.06 3.06 1dhkA1 TYR 118 HB3 -0.03 -0.06 0.10 -0.04 2.98 2.96 1dhkA1 TYR 118 HD2 -0.04 -0.04 -0.15 -0.04 7.15 6.87 1dhkA1 TYR 118 HE2 -0.06 -0.03 -0.09 -0.04 6.85 6.63 1dhkA1 CYS 119 H -0.88 0.48 0.38 -0.55 8.50 7.93 1dhkA1 CYS 119 HA -0.50 0.12 0.53 -0.75 4.58 3.98 1dhkA1 CYS 119 HB2 -0.64 0.05 0.16 -0.04 2.97 2.50 1dhkA1 CYS 119 HB3 -0.12 0.08 -0.09 -0.04 2.97 2.79 1dhkA1 ASN 120 H -0.64 0.79 0.17 -0.55 8.53 8.31 1dhkA1 ASN 120 HD21 -0.02 0.04 0.03 -0.04 7.03 7.03 1dhkA1 ASN 120 HD22 0.02 0.03 0.03 -0.04 7.74 7.78 1dhkA1 ASN 120 HA -0.34 0.14 0.85 -0.75 4.76 4.66 1dhkA1 ASN 120 HB2 -0.20 0.06 -0.02 -0.04 2.88 2.68 1dhkA1 ASN 120 HB3 -0.20 -0.04 0.21 -0.04 2.79 2.72 1dhkA1 PRO 121 HA -0.30 0.02 0.37 -0.51 4.44 4.03 1dhkA1 PRO 121 HB2 -0.09 0.23 -0.01 -0.04 2.28 2.37 1dhkA1 PRO 121 HB3 -0.01 0.12 -0.04 -0.04 2.02 2.05 1dhkA1 PRO 121 HG2 -0.07 0.06 -0.21 -0.04 2.03 1.76 1dhkA1 PRO 121 HG3 -0.09 -0.00 -0.10 -0.04 2.03 1.80 1dhkA1 PRO 121 HD2 -0.19 0.16 -0.16 -0.04 3.68 3.44 1dhkA1 PRO 121 HD3 -0.33 0.14 -0.47 -0.04 3.65 2.96 1dhkA1 GLY 122 H -0.14 0.14 -0.18 -0.55 8.43 7.70 1dhkA1 GLY 122 HA2 -0.09 0.19 0.39 -0.51 4.01 3.99 1dhkA1 GLY 122 HA3 -0.09 0.01 0.30 -0.51 4.01 3.72 1dhkA1 SER 123 H -0.16 0.15 -0.34 -0.55 8.46 7.57 1dhkA1 SER 123 HA -0.09 0.22 0.84 -0.75 4.49 4.71 1dhkA1 SER 123 HB2 -0.09 -0.02 0.09 -0.04 3.95 3.88 1dhkA1 SER 123 HB3 -0.07 -0.03 0.16 -0.04 3.93 3.94 1dhkA1 ARG 124 H -0.22 0.48 -0.43 -0.55 8.46 7.74 1dhkA1 ARG 124 HA -0.30 0.07 0.23 -0.75 4.34 3.58 1dhkA1 ARG 124 HB2 -0.17 0.04 -0.20 -0.04 1.90 1.54 1dhkA1 ARG 124 HB3 -0.26 -0.08 -0.02 -0.04 1.80 1.39 1dhkA1 ARG 124 HG2 -0.42 -0.04 -0.02 -0.04 1.67 1.15 1dhkA1 ARG 124 HG3 -0.82 0.01 -0.01 -0.04 1.67 0.81 1dhkA1 ARG 124 HD2 -0.21 0.26 -0.09 -0.04 3.22 3.13 1dhkA1 ARG 124 HD3 -0.14 -0.04 -0.18 -0.04 3.22 2.81 1dhkA1 GLU 125 H -0.40 0.52 -0.20 -0.55 8.60 7.97 1dhkA1 GLU 125 HA -0.10 0.25 0.95 -0.75 4.29 4.64 1dhkA1 GLU 125 HB2 -0.22 -0.11 0.15 -0.04 2.09 1.87 1dhkA1 GLU 125 HB3 -0.09 0.00 -0.01 -0.04 1.99 1.85 1dhkA1 GLU 125 HG2 -0.08 -0.00 -0.01 -0.04 2.34 2.21 1dhkA1 GLU 125 HG3 -0.13 0.19 -0.24 -0.04 2.34 2.13 1dhkA1 PHE 126 H 0.13 0.67 0.12 -0.55 8.34 8.71 1dhkA1 PHE 126 HA -0.03 0.20 0.86 -0.75 4.62 4.90 1dhkA1 PHE 126 HB2 0.20 -0.06 0.13 -0.04 3.15 3.38 1dhkA1 PHE 126 HB3 0.01 0.11 0.13 -0.04 3.06 3.27 1dhkA1 PHE 126 HD2 0.14 0.11 -0.19 -0.04 7.28 7.30 1dhkA1 PHE 126 HE2 -0.17 0.01 -0.12 -0.04 7.38 7.07 1dhkA1 PHE 126 HZ -0.09 0.02 -0.10 -0.04 7.32 7.12 1dhkA1 PRO 127 HA 0.06 0.06 0.47 -0.51 4.44 4.52 1dhkA1 PRO 127 HB2 0.07 0.06 0.01 -0.04 2.28 2.38 1dhkA1 PRO 127 HB3 0.07 0.01 0.07 -0.04 2.02 2.14 1dhkA1 PRO 127 HG2 0.13 0.14 0.04 -0.04 2.03 2.30 1dhkA1 PRO 127 HG3 0.27 0.00 -0.08 -0.04 2.03 2.19 1dhkA1 PRO 127 HD2 -0.08 0.27 0.04 -0.04 3.68 3.87 1dhkA1 PRO 127 HD3 -0.01 0.02 -0.24 -0.04 3.65 3.38 1dhkA1 ALA 128 H 0.06 0.17 -0.35 -0.55 8.40 7.74 1dhkA1 ALA 128 HA 0.02 0.13 0.49 -0.75 4.34 4.23 1dhkA1 ALA 128 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 1dhkA1 VAL 129 H -0.02 0.30 -0.30 -0.55 8.24 7.67 1dhkA1 VAL 129 HA -0.16 0.09 0.84 -0.75 4.13 4.15 1dhkA1 VAL 129 HB -0.39 -0.08 -0.03 -0.04 2.12 1.59 1dhkA1 VAL 129 HG13 -0.90 0.03 -0.23 -0.04 0.97 -0.17 1dhkA1 VAL 129 HG23 -0.39 -0.03 -0.10 -0.04 0.95 0.39 1dhkA1 PRO 130 HA -0.01 0.18 0.46 -0.51 4.44 4.56 1dhkA1 PRO 130 HB2 0.08 -0.04 -0.08 -0.04 2.28 2.20 1dhkA1 PRO 130 HB3 0.05 0.20 0.06 -0.04 2.02 2.29 1dhkA1 PRO 130 HG2 0.19 -0.04 0.03 -0.04 2.03 2.17 1dhkA1 PRO 130 HG3 0.10 0.01 0.03 -0.04 2.03 2.13 1dhkA1 PRO 130 HD2 0.11 0.06 0.39 -0.04 3.68 4.21 1dhkA1 PRO 130 HD3 0.05 0.15 -0.01 -0.04 3.65 3.79 1dhkA1 TYR 131 H 0.18 0.41 0.17 -0.55 8.29 8.51 1dhkA1 TYR 131 HA 0.13 0.16 0.82 -0.75 4.56 4.91 1dhkA1 TYR 131 HB2 0.28 -0.06 0.02 -0.04 3.06 3.26 1dhkA1 TYR 131 HB3 0.14 0.07 -0.07 -0.04 2.98 3.07 1dhkA1 TYR 131 HD2 -0.04 -0.02 -0.03 -0.04 7.15 7.02 1dhkA1 TYR 131 HE2 -0.16 -0.00 -0.10 -0.04 6.85 6.55 1dhkA1 SER 132 H -0.09 0.17 0.18 -0.55 8.46 8.18 1dhkA1 SER 132 HA -0.24 0.29 0.94 -0.75 4.49 4.72 1dhkA1 SER 132 HB2 -1.51 -0.00 0.13 -0.04 3.95 2.53 1dhkA1 SER 132 HB3 -0.62 0.06 -0.09 -0.04 3.93 3.24 1dhkA1 ALA 133 H -0.45 0.22 0.18 -0.55 8.40 7.80 1dhkA1 ALA 133 HA 0.03 0.09 0.32 -0.75 4.34 4.03 1dhkA1 ALA 133 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 1dhkA1 TRP 134 H -0.72 0.04 -0.38 -0.55 7.97 6.37 1dhkA1 TRP 134 HE1 -0.08 0.04 -0.05 -0.04 10.20 10.06 1dhkA1 TRP 134 HA 0.10 0.16 0.58 -0.75 4.62 4.71 1dhkA1 TRP 134 HB2 0.04 0.02 0.15 -0.04 3.23 3.41 1dhkA1 TRP 134 HB3 0.05 0.01 0.08 -0.04 3.23 3.34 1dhkA1 TRP 134 HD1 0.02 0.01 -0.17 -0.04 7.22 7.03 1dhkA1 TRP 134 HE3 0.05 0.02 0.00 -0.04 7.59 7.61 1dhkA1 TRP 134 HZ2 -0.00 0.04 -0.04 -0.04 7.44 7.40 1dhkA1 TRP 134 HZ3 0.03 0.03 0.01 -0.04 7.13 7.16 1dhkA1 TRP 134 HH2 0.02 0.03 -0.01 -0.04 7.19 7.20 1dhkA1 ASP 135 H -0.07 0.69 -0.22 -0.55 8.40 8.25 1dhkA1 ASP 135 HA 0.04 0.13 0.81 -0.75 4.63 4.86 1dhkA1 ASP 135 HB2 -0.31 0.13 0.14 -0.04 2.71 2.62 1dhkA1 ASP 135 HB3 -0.37 -0.02 0.20 -0.04 2.70 2.46 1dhkA1 PHE 136 H 0.19 0.27 -0.27 -0.55 8.34 7.97 1dhkA1 PHE 136 HA -0.04 0.20 0.99 -0.75 4.62 5.02 1dhkA1 PHE 136 HB2 -0.00 0.09 0.07 -0.04 3.15 3.26 1dhkA1 PHE 136 HB3 -0.01 -0.03 0.07 -0.04 3.06 3.05 1dhkA1 PHE 136 HD2 -0.06 0.01 -0.41 -0.04 7.28 6.77 1dhkA1 PHE 136 HE2 -0.06 0.05 -0.29 -0.04 7.38 7.04 1dhkA1 PHE 136 HZ -0.14 -0.02 -0.23 -0.04 7.32 6.89 1dhkA1 ASN 137 H 0.18 0.79 0.26 -0.55 8.53 9.21 1dhkA1 ASN 137 HD21 0.13 -0.11 0.05 -0.04 7.03 7.06 1dhkA1 ASN 137 HD22 0.11 0.14 0.03 -0.04 7.74 7.98 1dhkA1 ASN 137 HA 0.11 0.09 0.62 -0.75 4.76 4.82 1dhkA1 ASN 137 HB2 0.11 0.11 0.11 -0.04 2.88 3.16 1dhkA1 ASN 137 HB3 0.11 0.08 0.28 -0.04 2.79 3.22 1dhkA1 ASP 138 H 0.14 0.14 -0.40 -0.55 8.40 7.73 1dhkA1 ASP 138 HA 0.06 0.08 0.35 -0.75 4.63 4.36 1dhkA1 ASP 138 HB2 0.08 0.02 0.08 -0.04 2.71 2.85 1dhkA1 ASP 138 HB3 0.04 0.05 0.02 -0.04 2.70 2.77 1dhkA1 GLY 139 H 0.09 0.12 -0.20 -0.55 8.43 7.89 1dhkA1 GLY 139 HA2 0.05 0.15 0.49 -0.51 4.01 4.19 1dhkA1 GLY 139 HA3 0.06 -0.02 0.28 -0.51 4.01 3.82 1dhkA1 LYS 140 H 0.08 0.22 -0.26 -0.55 8.42 7.91 1dhkA1 LYS 140 HA 0.05 0.09 0.62 -0.75 4.32 4.33 1dhkA1 LYS 140 HB2 0.08 -0.07 0.06 -0.04 1.87 1.89 1dhkA1 LYS 140 HB3 0.10 0.14 0.12 -0.04 1.79 2.11 1dhkA1 LYS 140 HG2 0.12 -0.03 -0.07 -0.04 1.46 1.44 1dhkA1 LYS 140 HG3 0.06 -0.03 0.03 -0.04 1.46 1.49 1dhkA1 LYS 140 HD2 0.17 0.05 -0.01 -0.04 1.69 1.86 1dhkA1 LYS 140 HD3 0.12 -0.05 -0.02 -0.04 1.68 1.68 1dhkA1 LYS 140 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.97 1dhkA1 LYS 140 HE3 0.09 0.03 0.01 -0.04 2.99 3.08 1dhkA1 CYS 141 H 0.07 0.41 -0.04 -0.55 8.50 8.40 1dhkA1 CYS 141 HA 0.09 -0.09 0.31 -0.75 4.58 4.14 1dhkA1 CYS 141 HB2 0.07 0.26 0.04 -0.04 2.97 3.29 1dhkA1 CYS 141 HB3 0.05 0.14 0.11 -0.04 2.97 3.23 1dhkA1 LYS 142 H 0.07 0.03 0.11 -0.55 8.42 8.07 1dhkA1 LYS 142 HA 0.03 0.28 0.53 -0.75 4.32 4.40 1dhkA1 LYS 142 HB2 0.02 -0.00 0.10 -0.04 1.87 1.95 1dhkA1 LYS 142 HB3 0.03 0.08 0.07 -0.04 1.79 1.93 1dhkA1 LYS 142 HG2 0.07 -0.08 0.00 -0.04 1.46 1.41 1dhkA1 LYS 142 HG3 0.04 -0.03 -0.17 -0.04 1.46 1.26 1dhkA1 LYS 142 HD2 0.08 0.06 -0.03 -0.04 1.69 1.76 1dhkA1 LYS 142 HD3 0.11 -0.14 -0.05 -0.04 1.68 1.56 1dhkA1 LYS 142 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1dhkA1 LYS 142 HE3 -0.01 0.08 0.00 -0.04 2.99 3.02 1dhkA1 THR 143 H 0.04 0.03 -0.21 -0.55 8.28 7.59 1dhkA1 THR 143 HA 0.02 0.18 0.68 -0.75 4.39 4.52 1dhkA1 THR 143 HB 0.02 -0.12 0.12 -0.04 4.32 4.30 1dhkA1 THR 143 HG23 0.03 0.00 0.04 -0.04 1.22 1.25 1dhkA1 ALA 144 H 0.01 0.12 0.18 -0.55 8.40 8.17 1dhkA1 ALA 144 HA 0.01 0.21 0.45 -0.75 4.34 4.26 1dhkA1 ALA 144 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1dhkA1 SER 145 H 0.01 -0.03 -0.13 -0.55 8.46 7.76 1dhkA1 SER 145 HA 0.00 0.23 0.62 -0.75 4.49 4.58 1dhkA1 SER 145 HB2 -0.00 0.06 0.04 -0.04 3.95 4.01 1dhkA1 SER 145 HB3 0.00 0.02 0.03 -0.04 3.93 3.95 1dhkA1 GLY 146 H 0.01 0.02 -0.42 -0.55 8.43 7.49 1dhkA1 GLY 146 HA2 0.02 0.12 0.24 -0.51 4.01 3.88 1dhkA1 GLY 146 HA3 0.01 0.19 0.53 -0.51 4.01 4.22 1dhkA1 GLY 147 H 0.00 -0.08 -0.46 -0.55 8.43 7.35 1dhkA1 GLY 147 HA2 -0.01 0.20 0.88 -0.51 4.01 4.57 1dhkA1 GLY 147 HA3 -0.01 0.05 0.21 -0.51 4.01 3.75 1dhkA1 ILE 148 H -0.02 0.39 0.10 -0.55 8.25 8.18 1dhkA1 ILE 148 HA -0.02 0.02 0.44 -0.75 4.18 3.87 1dhkA1 ILE 148 HB 0.01 -0.03 0.04 -0.04 1.89 1.87 1dhkA1 ILE 148 HG12 -0.07 0.28 -0.27 -0.04 1.49 1.38 1dhkA1 ILE 148 HG13 -0.06 0.07 -0.34 -0.04 1.21 0.85 1dhkA1 ILE 148 HG23 -0.26 -0.04 -0.30 -0.04 0.93 0.29 1dhkA1 ILE 148 HD13 -0.13 0.01 -0.06 -0.04 0.88 0.67 1dhkA1 GLU 149 H 0.02 0.08 0.18 -0.55 8.60 8.33 1dhkA1 GLU 149 HA 0.05 0.26 0.88 -0.75 4.29 4.73 1dhkA1 GLU 149 HB2 0.03 -0.03 0.07 -0.04 2.09 2.12 1dhkA1 GLU 149 HB3 0.03 0.03 0.08 -0.04 1.99 2.09 1dhkA1 GLU 149 HG2 0.02 0.06 -0.06 -0.04 2.34 2.33 1dhkA1 GLU 149 HG3 0.02 0.08 -0.38 -0.04 2.34 2.01 1dhkA1 SER 150 H 0.04 0.04 0.08 -0.55 8.46 8.07 1dhkA1 SER 150 HA 0.12 0.18 0.67 -0.75 4.49 4.71 1dhkA1 SER 150 HB2 0.05 0.19 -0.10 -0.04 3.95 4.05 1dhkA1 SER 150 HB3 0.05 -0.03 0.07 -0.04 3.93 3.98 1dhkA1 TYR 151 H 0.28 0.28 0.08 -0.55 8.29 8.38 1dhkA1 TYR 151 HA -0.01 0.17 0.56 -0.75 4.56 4.52 1dhkA1 TYR 151 HB2 -0.01 0.05 0.09 -0.04 3.06 3.15 1dhkA1 TYR 151 HB3 -0.02 0.01 0.12 -0.04 2.98 3.05 1dhkA1 TYR 151 HD2 -0.02 -0.06 -0.09 -0.04 7.15 6.94 1dhkA1 TYR 151 HE2 0.02 0.02 -0.08 -0.04 6.85 6.78 1dhkA1 ASN 152 H 0.09 0.04 -0.47 -0.55 8.53 7.63 1dhkA1 ASN 152 HD21 0.02 0.04 0.02 -0.04 7.03 7.08 1dhkA1 ASN 152 HD22 0.03 -0.00 0.02 -0.04 7.74 7.74 1dhkA1 ASN 152 HA 0.04 0.09 0.78 -0.75 4.76 4.92 1dhkA1 ASN 152 HB2 0.05 -0.03 0.06 -0.04 2.88 2.92 1dhkA1 ASN 152 HB3 0.04 0.04 -0.00 -0.04 2.79 2.83 1dhkA1 ASP 153 H 0.02 0.21 -0.40 -0.55 8.40 7.68 1dhkA1 ASP 153 HA 0.06 0.27 0.85 -0.75 4.63 5.07 1dhkA1 ASP 153 HB2 0.06 0.06 -0.04 -0.04 2.71 2.75 1dhkA1 ASP 153 HB3 0.04 0.01 0.22 -0.04 2.70 2.93 1dhkA1 PRO 154 HA -0.24 0.09 0.30 -0.51 4.44 4.08 1dhkA1 PRO 154 HB2 -0.34 0.03 0.00 -0.04 2.28 1.93 1dhkA1 PRO 154 HB3 -0.34 0.09 0.03 -0.04 2.02 1.76 1dhkA1 PRO 154 HG2 -0.04 0.11 0.04 -0.04 2.03 2.09 1dhkA1 PRO 154 HG3 -0.09 0.04 -0.06 -0.04 2.03 1.88 1dhkA1 PRO 154 HD2 0.08 0.09 0.18 -0.04 3.68 3.99 1dhkA1 PRO 154 HD3 0.02 0.35 0.12 -0.04 3.65 4.10 1dhkA1 TYR 155 H 0.10 0.13 -0.24 -0.55 8.29 7.73 1dhkA1 TYR 155 HA 0.32 0.14 0.45 -0.75 4.56 4.71 1dhkA1 TYR 155 HB2 0.10 -0.04 0.05 -0.04 3.06 3.13 1dhkA1 TYR 155 HB3 0.16 0.08 0.01 -0.04 2.98 3.19 1dhkA1 TYR 155 HD2 0.21 -0.00 0.02 -0.04 7.15 7.34 1dhkA1 TYR 155 HE2 -0.00 0.03 -0.00 -0.04 6.85 6.83 1dhkA1 GLN 156 H 0.10 0.16 -0.21 -0.55 8.47 7.98 1dhkA1 GLN 156 HE21 0.04 0.02 -0.01 -0.04 6.97 6.97 1dhkA1 GLN 156 HE22 0.05 0.05 0.01 -0.04 7.69 7.76 1dhkA1 GLN 156 HA 0.06 0.04 0.41 -0.75 4.36 4.12 1dhkA1 GLN 156 HB2 -0.01 0.26 0.25 -0.04 2.15 2.61 1dhkA1 GLN 156 HB3 -0.01 -0.15 0.07 -0.04 2.02 1.88 1dhkA1 GLN 156 HG2 0.05 -0.01 0.03 -0.04 2.40 2.43 1dhkA1 GLN 156 HG3 0.07 0.01 0.06 -0.04 2.39 2.49 1dhkA1 VAL 157 H -0.13 0.36 -0.08 -0.55 8.24 7.83 1dhkA1 VAL 157 HA -0.17 -0.01 0.29 -0.75 4.13 3.50 1dhkA1 VAL 157 HB -0.29 0.07 0.08 -0.04 2.12 1.94 1dhkA1 VAL 157 HG13 -0.40 0.02 -0.17 -0.04 0.97 0.38 1dhkA1 VAL 157 HG23 -0.48 0.01 -0.00 -0.04 0.95 0.44 1dhkA1 ARG 158 H -0.20 0.21 -0.41 -0.55 8.46 7.51 1dhkA1 ARG 158 HA -0.14 0.31 0.70 -0.75 4.34 4.46 1dhkA1 ARG 158 HB2 -0.73 0.02 0.05 -0.04 1.90 1.20 1dhkA1 ARG 158 HB3 -0.77 -0.10 -0.16 -0.04 1.80 0.74 1dhkA1 ARG 158 HG2 -0.57 0.00 -0.53 -0.04 1.67 0.54 1dhkA1 ARG 158 HG3 -0.56 -0.05 -0.17 -0.04 1.67 0.85 1dhkA1 ARG 158 HD2 -1.73 -0.03 -0.09 -0.04 3.22 1.33 1dhkA1 ARG 158 HD3 -2.81 -0.15 -0.23 -0.04 3.22 -0.01 1dhkA1 ASP 159 H 0.07 0.38 0.00 -0.55 8.40 8.31 1dhkA1 ASP 159 HA 0.16 0.21 0.80 -0.75 4.63 5.04 1dhkA1 ASP 159 HB2 0.21 0.05 0.02 -0.04 2.71 2.94 1dhkA1 ASP 159 HB3 0.18 -0.07 0.01 -0.04 2.70 2.78 1dhkA1 CYS 160 H 0.04 0.31 -0.13 -0.55 8.50 8.17 1dhkA1 CYS 160 HA 0.05 0.20 0.86 -0.75 4.58 4.94 1dhkA1 CYS 160 HB2 0.00 0.16 -0.15 -0.04 2.97 2.94 1dhkA1 CYS 160 HB3 0.01 -0.07 -0.39 -0.04 2.97 2.48 1dhkA1 GLN 161 H 0.01 0.54 0.25 -0.55 8.47 8.72 1dhkA1 GLN 161 HE21 -0.04 0.02 -0.04 -0.04 6.97 6.87 1dhkA1 GLN 161 HE22 -0.01 -0.08 -0.01 -0.04 7.69 7.55 1dhkA1 GLN 161 HA -0.02 0.19 0.57 -0.75 4.36 4.35 1dhkA1 GLN 161 HB2 -0.02 -0.07 0.09 -0.04 2.15 2.11 1dhkA1 GLN 161 HB3 -0.04 -0.10 -0.20 -0.04 2.02 1.63 1dhkA1 GLN 161 HG2 0.01 -0.00 0.01 -0.04 2.40 2.37 1dhkA1 GLN 161 HG3 0.01 0.10 0.10 -0.04 2.39 2.56 1dhkA1 LEU 162 H -0.11 0.34 0.17 -0.55 8.37 8.22 1dhkA1 LEU 162 HA -0.18 0.01 0.56 -0.75 4.35 3.99 1dhkA1 LEU 162 HB2 -0.36 0.18 0.14 -0.04 1.64 1.56 1dhkA1 LEU 162 HB3 -0.30 0.00 0.14 -0.04 1.64 1.44 1dhkA1 LEU 162 HG -1.31 0.05 0.02 -0.04 1.64 0.36 1dhkA1 LEU 162 HD13 -0.24 -0.00 -0.13 -0.04 0.93 0.51 1dhkA1 LEU 162 HD23 -0.23 -0.02 -0.02 -0.04 0.89 0.58 1dhkA1 VAL 163 H -0.08 0.17 0.19 -0.55 8.24 7.97 1dhkA1 VAL 163 HA -0.08 0.04 0.31 -0.75 4.13 3.64 1dhkA1 VAL 163 HB -0.15 0.02 0.16 -0.04 2.12 2.11 1dhkA1 VAL 163 HG13 -0.08 -0.00 0.02 -0.04 0.97 0.87 1dhkA1 VAL 163 HG23 -0.18 -0.00 -0.21 -0.04 0.95 0.52 1dhkA1 GLY 164 H -0.08 0.14 -0.46 -0.55 8.43 7.48 1dhkA1 GLY 164 HA2 -0.06 0.03 0.19 -0.51 4.01 3.66 1dhkA1 GLY 164 HA3 -0.07 0.08 0.43 -0.51 4.01 3.93 1dhkA1 LEU 165 H -0.13 0.49 -0.50 -0.55 8.37 7.69 1dhkA1 LEU 165 HA -0.07 0.03 0.42 -0.75 4.35 3.99 1dhkA1 LEU 165 HB2 -0.31 -0.02 0.05 -0.04 1.64 1.31 1dhkA1 LEU 165 HB3 -0.24 0.13 -0.15 -0.04 1.64 1.34 1dhkA1 LEU 165 HG -0.19 -0.16 -0.13 -0.04 1.64 1.12 1dhkA1 LEU 165 HD13 -0.74 -0.00 -0.04 -0.04 0.93 0.10 1dhkA1 LEU 165 HD23 -0.08 -0.02 -0.10 -0.04 0.89 0.65 1dhkA1 LEU 166 H 0.01 0.57 0.09 -0.55 8.37 8.49 1dhkA1 LEU 166 HA -0.00 -0.02 0.38 -0.75 4.35 3.95 1dhkA1 LEU 166 HB2 0.02 -0.04 0.08 -0.04 1.64 1.66 1dhkA1 LEU 166 HB3 -0.35 -0.01 -0.07 -0.04 1.64 1.17 1dhkA1 LEU 166 HG -0.05 0.05 -0.01 -0.04 1.64 1.60 1dhkA1 LEU 166 HD13 -0.10 0.01 -0.03 -0.04 0.93 0.76 1dhkA1 LEU 166 HD23 -0.20 0.00 0.00 -0.04 0.89 0.66 1dhkA1 ASP 167 H 0.13 0.08 0.19 -0.55 8.40 8.24 1dhkA1 ASP 167 HA 0.14 0.21 0.70 -0.75 4.63 4.92 1dhkA1 ASP 167 HB2 0.07 -0.04 -0.07 -0.04 2.71 2.63 1dhkA1 ASP 167 HB3 0.10 -0.14 0.04 -0.04 2.70 2.66 1dhkA1 LEU 168 H 0.02 0.55 0.38 -0.55 8.37 8.78 1dhkA1 LEU 168 HA -0.46 0.08 0.49 -0.75 4.35 3.70 1dhkA1 LEU 168 HB2 -0.13 0.21 -0.06 -0.04 1.64 1.63 1dhkA1 LEU 168 HB3 -0.19 -0.07 -0.15 -0.04 1.64 1.20 1dhkA1 LEU 168 HG -0.53 -0.04 -0.10 -0.04 1.64 0.93 1dhkA1 LEU 168 HD13 -1.23 0.02 -0.12 -0.04 0.93 -0.44 1dhkA1 LEU 168 HD23 -0.16 0.02 -0.31 -0.04 0.89 0.39 1dhkA1 ALA 169 H -0.27 0.76 0.25 -0.55 8.40 8.59 1dhkA1 ALA 169 HA 0.03 0.11 0.53 -0.75 4.34 4.26 1dhkA1 ALA 169 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.32 1dhkA1 LEU 170 H 0.04 0.56 0.11 -0.55 8.37 8.53 1dhkA1 LEU 170 HA -0.00 0.08 0.25 -0.75 4.35 3.92 1dhkA1 LEU 170 HB2 0.09 0.06 0.11 -0.04 1.64 1.85 1dhkA1 LEU 170 HB3 0.07 -0.06 0.03 -0.04 1.64 1.63 1dhkA1 LEU 170 HG 0.03 -0.03 -0.04 -0.04 1.64 1.56 1dhkA1 LEU 170 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.78 1dhkA1 LEU 170 HD23 -0.03 0.09 -0.06 -0.04 0.89 0.85 1dhkA1 GLU 171 H 0.05 0.07 -0.51 -0.55 8.60 7.66 1dhkA1 GLU 171 HA 0.02 0.18 0.75 -0.75 4.29 4.49 1dhkA1 GLU 171 HB2 -0.03 0.01 0.08 -0.04 2.09 2.11 1dhkA1 GLU 171 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.94 1dhkA1 GLU 171 HG2 0.02 0.02 -0.39 -0.04 2.34 1.94 1dhkA1 GLU 171 HG3 -0.01 0.00 -0.07 -0.04 2.34 2.22 1dhkA1 LYS 172 H 0.04 0.34 -0.06 -0.55 8.42 8.19 1dhkA1 LYS 172 HA 0.06 0.08 0.58 -0.75 4.32 4.29 1dhkA1 LYS 172 HB2 0.09 0.16 0.23 -0.04 1.87 2.31 1dhkA1 LYS 172 HB3 0.14 -0.17 0.07 -0.04 1.79 1.79 1dhkA1 LYS 172 HG2 0.08 0.00 0.06 -0.04 1.46 1.56 1dhkA1 LYS 172 HG3 0.07 -0.01 0.07 -0.04 1.46 1.55 1dhkA1 LYS 172 HD2 0.14 0.09 0.10 -0.04 1.69 1.98 1dhkA1 LYS 172 HD3 0.13 0.03 0.15 -0.04 1.68 1.95 1dhkA1 LYS 172 HE2 0.23 -0.18 0.05 -0.04 2.99 3.05 1dhkA1 LYS 172 HE3 0.14 -0.01 0.05 -0.04 2.99 3.12 1dhkA1 ASP 173 H 0.07 0.19 0.20 -0.55 8.40 8.30 1dhkA1 ASP 173 HA 0.04 0.16 0.30 -0.75 4.63 4.37 1dhkA1 ASP 173 HB2 0.04 0.07 0.13 -0.04 2.71 2.90 1dhkA1 ASP 173 HB3 0.07 -0.02 0.07 -0.04 2.70 2.78 1dhkA1 TYR 174 H 0.20 0.05 -0.21 -0.55 8.29 7.78 1dhkA1 TYR 174 HA 0.06 0.13 0.41 -0.75 4.56 4.40 1dhkA1 TYR 174 HB2 0.10 0.02 0.07 -0.04 3.06 3.21 1dhkA1 TYR 174 HB3 0.12 -0.05 0.06 -0.04 2.98 3.06 1dhkA1 TYR 174 HD2 0.14 -0.03 -0.04 -0.04 7.15 7.18 1dhkA1 TYR 174 HE2 0.15 0.03 0.03 -0.04 6.85 7.02 1dhkA1 VAL 175 H 0.15 0.09 -0.20 -0.55 8.24 7.73 1dhkA1 VAL 175 HA 0.02 0.06 0.42 -0.75 4.13 3.89 1dhkA1 VAL 175 HB 0.01 0.16 0.08 -0.04 2.12 2.33 1dhkA1 VAL 175 HG13 -0.10 -0.01 -0.29 -0.04 0.97 0.53 1dhkA1 VAL 175 HG23 0.01 -0.02 0.09 -0.04 0.95 0.98 1dhkA1 ARG 176 H 0.00 0.52 -0.18 -0.55 8.46 8.25 1dhkA1 ARG 176 HA -0.04 0.03 0.31 -0.75 4.34 3.89 1dhkA1 ARG 176 HB2 -0.01 0.06 0.02 -0.04 1.90 1.94 1dhkA1 ARG 176 HB3 -0.02 0.00 -0.06 -0.04 1.80 1.69 1dhkA1 ARG 176 HG2 0.01 0.07 -0.10 -0.04 1.67 1.60 1dhkA1 ARG 176 HG3 0.02 0.15 -0.45 -0.04 1.67 1.35 1dhkA1 ARG 176 HD2 0.01 -0.07 -0.18 -0.04 3.22 2.94 1dhkA1 ARG 176 HD3 -0.00 -0.04 -0.12 -0.04 3.22 3.02 1dhkA1 SER 177 H -0.05 0.46 -0.39 -0.55 8.46 7.93 1dhkA1 SER 177 HA -0.06 0.06 0.44 -0.75 4.49 4.17 1dhkA1 SER 177 HB2 -0.07 0.08 0.17 -0.04 3.95 4.09 1dhkA1 SER 177 HB3 -0.03 -0.05 0.03 -0.04 3.93 3.84 1dhkA1 MET 178 H -0.21 0.52 -0.11 -0.55 8.47 8.11 1dhkA1 MET 178 HA -0.15 0.04 0.40 -0.75 4.52 4.05 1dhkA1 MET 178 HB2 -0.08 0.08 0.14 -0.04 2.15 2.25 1dhkA1 MET 178 HB3 -0.15 -0.05 -0.05 -0.04 2.03 1.74 1dhkA1 MET 178 HG2 -0.95 0.21 0.05 -0.04 2.63 1.90 1dhkA1 MET 178 HG3 -0.58 -0.01 -0.06 -0.04 2.56 1.88 1dhkA1 MET 178 HE3 -0.11 0.02 -0.04 -0.04 2.10 1.93 1dhkA1 ILE 179 H -0.09 0.56 -0.18 -0.55 8.25 7.99 1dhkA1 ILE 179 HA -0.35 0.01 0.46 -0.75 4.18 3.55 1dhkA1 ILE 179 HB -0.09 0.13 0.11 -0.04 1.89 1.99 1dhkA1 ILE 179 HG12 -0.07 -0.04 -0.02 -0.04 1.49 1.32 1dhkA1 ILE 179 HG13 0.04 0.03 -0.00 -0.04 1.21 1.23 1dhkA1 ILE 179 HG23 -0.14 -0.02 -0.12 -0.04 0.93 0.61 1dhkA1 ILE 179 HD13 -0.03 -0.01 -0.07 -0.04 0.88 0.73 1dhkA1 ALA 180 H -0.12 0.56 -0.13 -0.55 8.40 8.16 1dhkA1 ALA 180 HA -0.19 -0.00 0.31 -0.75 4.34 3.70 1dhkA1 ALA 180 HB3 -0.10 0.05 0.09 -0.04 1.41 1.41 1dhkA1 ASP 181 H -0.12 0.55 -0.29 -0.55 8.40 8.00 1dhkA1 ASP 181 HA -0.10 0.03 0.45 -0.75 4.63 4.26 1dhkA1 ASP 181 HB2 -0.07 0.16 0.15 -0.04 2.71 2.91 1dhkA1 ASP 181 HB3 -0.03 -0.07 0.01 -0.04 2.70 2.57 1dhkA1 TYR 182 H -0.11 0.42 -0.25 -0.55 8.29 7.79 1dhkA1 TYR 182 HA -0.16 0.02 0.51 -0.75 4.56 4.17 1dhkA1 TYR 182 HB2 -0.61 -0.01 0.15 -0.04 3.06 2.55 1dhkA1 TYR 182 HB3 -0.57 0.22 0.26 -0.04 2.98 2.84 1dhkA1 TYR 182 HD2 -0.32 0.03 0.03 -0.04 7.15 6.86 1dhkA1 TYR 182 HE2 -0.10 -0.05 -0.08 -0.04 6.85 6.58 1dhkA1 LEU 183 H -0.33 0.66 -0.03 -0.55 8.37 8.12 1dhkA1 LEU 183 HA -0.63 -0.02 0.36 -0.75 4.35 3.30 1dhkA1 LEU 183 HB2 -0.40 0.12 0.06 -0.04 1.64 1.38 1dhkA1 LEU 183 HB3 -0.79 -0.01 -0.02 -0.04 1.64 0.77 1dhkA1 LEU 183 HG -0.43 0.19 -0.01 -0.04 1.64 1.35 1dhkA1 LEU 183 HD13 -0.52 -0.00 -0.14 -0.04 0.93 0.23 1dhkA1 LEU 183 HD23 -1.06 -0.03 -0.10 -0.04 0.89 -0.35 1dhkA1 ASN 184 H -0.24 0.67 -0.18 -0.55 8.53 8.23 1dhkA1 ASN 184 HD21 -0.24 0.47 0.11 -0.04 7.03 7.32 1dhkA1 ASN 184 HD22 -0.25 -0.09 -0.07 -0.04 7.74 7.29 1dhkA1 ASN 184 HA -0.22 0.02 0.49 -0.75 4.76 4.29 1dhkA1 ASN 184 HB2 -0.27 0.13 0.19 -0.04 2.88 2.89 1dhkA1 ASN 184 HB3 -0.55 -0.07 0.03 -0.04 2.79 2.16 1dhkA1 LYS 185 H -0.12 0.48 -0.29 -0.55 8.42 7.94 1dhkA1 LYS 185 HA 0.02 0.01 0.47 -0.75 4.32 4.06 1dhkA1 LYS 185 HB2 0.00 0.07 0.18 -0.04 1.87 2.08 1dhkA1 LYS 185 HB3 -0.03 0.21 0.21 -0.04 1.79 2.14 1dhkA1 LYS 185 HG2 0.03 -0.04 -0.15 -0.04 1.46 1.26 1dhkA1 LYS 185 HG3 0.04 -0.05 0.06 -0.04 1.46 1.48 1dhkA1 LYS 185 HD2 0.05 0.01 0.04 -0.04 1.69 1.75 1dhkA1 LYS 185 HD3 0.08 0.06 0.05 -0.04 1.68 1.83 1dhkA1 LYS 185 HE2 0.06 -0.06 0.05 -0.04 2.99 3.00 1dhkA1 LYS 185 HE3 0.05 -0.03 0.02 -0.04 2.99 2.98 1dhkA1 LEU 186 H -0.11 0.39 -0.26 -0.55 8.37 7.84 1dhkA1 LEU 186 HA 0.06 0.00 0.45 -0.75 4.35 4.11 1dhkA1 LEU 186 HB2 -0.01 0.21 0.18 -0.04 1.64 1.97 1dhkA1 LEU 186 HB3 0.10 -0.04 -0.05 -0.04 1.64 1.61 1dhkA1 LEU 186 HG -0.01 -0.07 -0.02 -0.04 1.64 1.49 1dhkA1 LEU 186 HD13 -0.15 0.00 -0.05 -0.04 0.93 0.69 1dhkA1 LEU 186 HD23 -0.55 0.04 -0.10 -0.04 0.89 0.23 1dhkA1 ILE 187 H 0.04 0.55 -0.07 -0.55 8.25 8.23 1dhkA1 ILE 187 HA -0.02 0.14 0.44 -0.75 4.18 3.98 1dhkA1 ILE 187 HB 0.01 0.02 0.19 -0.04 1.89 2.07 1dhkA1 ILE 187 HG12 0.02 0.04 -0.06 -0.04 1.49 1.45 1dhkA1 ILE 187 HG13 0.28 0.07 0.03 -0.04 1.21 1.55 1dhkA1 ILE 187 HG23 0.04 0.02 -0.26 -0.04 0.93 0.68 1dhkA1 ILE 187 HD13 0.08 0.02 -0.08 -0.04 0.88 0.87 1dhkA1 ASP 188 H 0.07 0.59 -0.18 -0.55 8.40 8.32 1dhkA1 ASP 188 HA 0.13 0.01 0.33 -0.75 4.63 4.36 1dhkA1 ASP 188 HB2 0.09 0.08 0.13 -0.04 2.71 2.98 1dhkA1 ASP 188 HB3 0.11 -0.08 0.06 -0.04 2.70 2.74 1dhkA1 ILE 189 H 0.09 0.29 -0.43 -0.55 8.25 7.65 1dhkA1 ILE 189 HA 0.13 -0.01 0.51 -0.75 4.18 4.06 1dhkA1 ILE 189 HB 0.12 0.13 0.20 -0.04 1.89 2.29 1dhkA1 ILE 189 HG12 0.11 -0.09 0.07 -0.04 1.49 1.54 1dhkA1 ILE 189 HG13 0.10 0.30 0.13 -0.04 1.21 1.69 1dhkA1 ILE 189 HG23 0.05 -0.04 -0.03 -0.04 0.93 0.87 1dhkA1 ILE 189 HD13 0.17 -0.06 -0.02 -0.04 0.88 0.93 1dhkA1 GLY 190 H 0.09 0.33 -0.30 -0.55 8.43 8.00 1dhkA1 GLY 190 HA2 0.31 -0.01 0.29 -0.51 4.01 4.09 1dhkA1 GLY 190 HA3 -0.08 0.14 0.90 -0.51 4.01 4.47 1dhkA1 VAL 191 H -0.05 0.30 0.18 -0.55 8.24 8.12 1dhkA1 VAL 191 HA -0.26 0.01 0.56 -0.75 4.13 3.69 1dhkA1 VAL 191 HB -0.14 0.01 -0.21 -0.04 2.12 1.74 1dhkA1 VAL 191 HG13 -0.53 0.00 -0.06 -0.04 0.97 0.34 1dhkA1 VAL 191 HG23 -0.05 -0.02 -0.04 -0.04 0.95 0.80 1dhkA1 ALA 192 H -0.43 0.48 0.41 -0.55 8.40 8.32 1dhkA1 ALA 192 HA -0.50 0.18 0.76 -0.75 4.34 4.03 1dhkA1 ALA 192 HB3 -0.28 0.02 0.08 -0.04 1.41 1.19 1dhkA1 GLY 193 H -0.51 0.19 0.19 -0.55 8.43 7.76 1dhkA1 GLY 193 HA2 -0.34 0.08 0.39 -0.51 4.01 3.62 1dhkA1 GLY 193 HA3 0.17 0.14 0.45 -0.51 4.01 4.26 1dhkA1 PHE 194 H -0.07 0.73 0.29 -0.55 8.34 8.74 1dhkA1 PHE 194 HA -0.10 0.14 1.08 -0.75 4.62 4.98 1dhkA1 PHE 194 HB2 -0.18 -0.02 -0.10 -0.04 3.15 2.81 1dhkA1 PHE 194 HB3 -0.16 0.02 -0.03 -0.04 3.06 2.85 1dhkA1 PHE 194 HD2 -0.12 0.03 -0.10 -0.04 7.28 7.04 1dhkA1 PHE 194 HE2 -0.18 0.02 -0.10 -0.04 7.38 7.08 1dhkA1 PHE 194 HZ -0.18 0.13 -0.04 -0.04 7.32 7.20 1dhkA1 ARG 195 H -0.17 0.72 0.25 -0.55 8.46 8.71 1dhkA1 ARG 195 HA -1.35 0.31 0.76 -0.75 4.34 3.31 1dhkA1 ARG 195 HB2 -0.75 0.02 -0.08 -0.04 1.90 1.05 1dhkA1 ARG 195 HB3 -0.19 -0.06 0.10 -0.04 1.80 1.61 1dhkA1 ARG 195 HG2 -0.10 -0.04 -0.44 -0.04 1.67 1.04 1dhkA1 ARG 195 HG3 -0.15 0.03 -0.15 -0.04 1.67 1.36 1dhkA1 ARG 195 HD2 0.04 0.03 -0.13 -0.04 3.22 3.12 1dhkA1 ARG 195 HD3 0.07 -0.02 -0.10 -0.04 3.22 3.12 1dhkA1 ILE 196 H -0.26 0.70 0.25 -0.55 8.25 8.39 1dhkA1 ILE 196 HA -0.06 0.21 0.89 -0.75 4.18 4.46 1dhkA1 ILE 196 HB -0.06 -0.17 0.16 -0.04 1.89 1.78 1dhkA1 ILE 196 HG12 -0.12 0.07 -0.19 -0.04 1.49 1.20 1dhkA1 ILE 196 HG13 -0.06 0.03 -0.12 -0.04 1.21 1.02 1dhkA1 ILE 196 HG23 -0.03 0.03 -0.10 -0.04 0.93 0.78 1dhkA1 ILE 196 HD13 -0.10 0.02 -0.20 -0.04 0.88 0.56 1dhkA1 ASP 197 H 0.03 0.61 0.21 -0.55 8.40 8.69 1dhkA1 ASP 197 HA 0.10 -0.08 0.48 -0.75 4.63 4.38 1dhkA1 ASP 197 HB2 0.23 0.01 -0.06 -0.04 2.71 2.86 1dhkA1 ASP 197 HB3 0.14 0.05 0.12 -0.04 2.70 2.96 1dhkA1 ALA 198 H 0.10 0.07 0.20 -0.55 8.40 8.23 1dhkA1 ALA 198 HA 0.13 -0.03 0.37 -0.75 4.34 4.05 1dhkA1 ALA 198 HB3 0.21 0.04 0.01 -0.04 1.41 1.63 1dhkA1 SER 199 H -0.03 0.25 -0.07 -0.55 8.46 8.06 1dhkA1 SER 199 HA -0.03 0.13 0.18 -0.75 4.49 4.01 1dhkA1 SER 199 HB2 -0.28 0.02 -0.19 -0.04 3.95 3.46 1dhkA1 SER 199 HB3 -0.33 0.02 -0.08 -0.04 3.93 3.49 1dhkA1 LYS 200 H -0.19 0.11 -0.24 -0.55 8.42 7.56 1dhkA1 LYS 200 HA -0.23 0.08 0.34 -0.75 4.32 3.75 1dhkA1 LYS 200 HB2 -0.23 -0.12 0.08 -0.04 1.87 1.55 1dhkA1 LYS 200 HB3 -0.39 -0.02 0.02 -0.04 1.79 1.36 1dhkA1 LYS 200 HG2 -0.51 0.08 -0.20 -0.04 1.46 0.80 1dhkA1 LYS 200 HG3 -0.20 -0.03 0.00 -0.04 1.46 1.19 1dhkA1 LYS 200 HD2 -0.20 -0.02 -0.03 -0.04 1.69 1.39 1dhkA1 LYS 200 HD3 -0.14 -0.02 -0.04 -0.04 1.68 1.45 1dhkA1 LYS 200 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1dhkA1 LYS 200 HE3 -0.09 -0.12 -0.01 -0.04 2.99 2.73 1dhkA1 HIS 201 H -0.08 0.34 -0.44 -0.55 8.41 7.67 1dhkA1 HIS 201 HA -0.17 0.15 0.54 -0.75 4.63 4.39 1dhkA1 HIS 201 HB2 -0.00 0.09 0.14 -0.04 3.26 3.45 1dhkA1 HIS 201 HB3 -0.04 0.12 0.26 -0.04 3.20 3.50 1dhkA1 HIS 201 HD2 0.00 -0.08 0.02 -0.04 6.97 6.87 1dhkA1 HIS 201 HE1 -0.19 -0.09 -0.03 -0.04 7.75 7.39 1dhkA1 MET 202 H -0.05 0.42 -0.46 -0.55 8.47 7.83 1dhkA1 MET 202 HA -0.03 0.17 0.82 -0.75 4.52 4.73 1dhkA1 MET 202 HB2 0.07 0.03 -0.03 -0.04 2.15 2.18 1dhkA1 MET 202 HB3 0.08 -0.06 0.00 -0.04 2.03 2.01 1dhkA1 MET 202 HG2 0.05 0.09 0.01 -0.04 2.63 2.74 1dhkA1 MET 202 HG3 0.05 0.00 -0.35 -0.04 2.56 2.22 1dhkA1 MET 202 HE3 0.02 -0.00 -0.21 -0.04 2.10 1.87 1dhkA1 TRP 203 H 0.18 0.12 0.10 -0.55 7.97 7.82 1dhkA1 TRP 203 HE1 0.02 0.04 -0.11 -0.04 10.20 10.11 1dhkA1 TRP 203 HA -0.05 0.19 0.58 -0.75 4.62 4.59 1dhkA1 TRP 203 HB2 -0.02 -0.07 0.12 -0.04 3.23 3.22 1dhkA1 TRP 203 HB3 -0.05 -0.05 0.08 -0.04 3.23 3.16 1dhkA1 TRP 203 HD1 0.01 0.02 0.00 -0.04 7.22 7.20 1dhkA1 TRP 203 HE3 -0.12 -0.01 0.04 -0.04 7.59 7.46 1dhkA1 TRP 203 HZ2 -0.19 -0.03 -0.06 -0.04 7.44 7.12 1dhkA1 TRP 203 HZ3 -0.24 -0.00 -0.02 -0.04 7.13 6.82 1dhkA1 TRP 203 HH2 -1.16 -0.08 -0.12 -0.04 7.19 5.80 1dhkA1 PRO 204 HA -0.02 0.11 0.42 -0.51 4.44 4.44 1dhkA1 PRO 204 HB2 -0.11 -0.04 0.10 -0.04 2.28 2.19 1dhkA1 PRO 204 HB3 -0.28 0.19 0.14 -0.04 2.02 2.02 1dhkA1 PRO 204 HG2 -0.47 0.02 0.08 -0.04 2.03 1.62 1dhkA1 PRO 204 HG3 -1.40 0.06 -0.03 -0.04 2.03 0.62 1dhkA1 PRO 204 HD2 0.08 0.03 0.23 -0.04 3.68 3.98 1dhkA1 PRO 204 HD3 -0.23 0.27 0.26 -0.04 3.65 3.92 1dhkA1 GLY 205 H 0.11 0.12 -0.20 -0.55 8.43 7.90 1dhkA1 GLY 205 HA2 0.03 0.13 0.37 -0.51 4.01 4.03 1dhkA1 GLY 205 HA3 0.04 0.06 0.23 -0.51 4.01 3.83 1dhkA1 ASP 206 H 0.16 0.09 -0.36 -0.55 8.40 7.75 1dhkA1 ASP 206 HA 0.05 0.12 0.46 -0.75 4.63 4.51 1dhkA1 ASP 206 HB2 0.18 0.06 0.09 -0.04 2.71 3.00 1dhkA1 ASP 206 HB3 0.09 0.10 -0.06 -0.04 2.70 2.78 1dhkA1 ILE 207 H 0.09 0.41 -0.19 -0.55 8.25 8.01 1dhkA1 ILE 207 HA 0.02 0.04 0.36 -0.75 4.18 3.85 1dhkA1 ILE 207 HB 0.09 0.11 0.09 -0.04 1.89 2.13 1dhkA1 ILE 207 HG12 0.05 -0.03 -0.07 -0.04 1.49 1.41 1dhkA1 ILE 207 HG13 0.11 0.07 -0.06 -0.04 1.21 1.28 1dhkA1 ILE 207 HG23 0.02 -0.00 -0.12 -0.04 0.93 0.79 1dhkA1 ILE 207 HD13 0.20 -0.00 -0.11 -0.04 0.88 0.93 1dhkA1 LYS 208 H 0.04 0.45 -0.25 -0.55 8.42 8.10 1dhkA1 LYS 208 HA 0.01 0.06 0.31 -0.75 4.32 3.95 1dhkA1 LYS 208 HB2 0.02 0.04 0.06 -0.04 1.87 1.95 1dhkA1 LYS 208 HB3 0.02 0.10 0.14 -0.04 1.79 2.00 1dhkA1 LYS 208 HG2 0.02 -0.06 -0.05 -0.04 1.46 1.33 1dhkA1 LYS 208 HG3 0.01 -0.00 -0.20 -0.04 1.46 1.23 1dhkA1 LYS 208 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 1dhkA1 LYS 208 HD3 0.02 0.03 -0.07 -0.04 1.68 1.62 1dhkA1 LYS 208 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 1dhkA1 LYS 208 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1dhkA1 ALA 209 H 0.02 0.39 -0.34 -0.55 8.40 7.92 1dhkA1 ALA 209 HA 0.00 0.01 0.35 -0.75 4.34 3.94 1dhkA1 ALA 209 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 1dhkA1 VAL 210 H -0.01 0.42 -0.21 -0.55 8.24 7.89 1dhkA1 VAL 210 HA -0.05 0.03 0.40 -0.75 4.13 3.76 1dhkA1 VAL 210 HB -0.06 0.12 0.15 -0.04 2.12 2.29 1dhkA1 VAL 210 HG13 -0.13 -0.01 -0.16 -0.04 0.97 0.63 1dhkA1 VAL 210 HG23 -0.04 0.04 0.06 -0.04 0.95 0.96 1dhkA1 LEU 211 H -0.04 0.60 -0.07 -0.55 8.37 8.32 1dhkA1 LEU 211 HA -0.06 -0.01 0.34 -0.75 4.35 3.87 1dhkA1 LEU 211 HB2 -0.02 0.05 0.15 -0.04 1.64 1.78 1dhkA1 LEU 211 HB3 -0.02 0.03 -0.01 -0.04 1.64 1.60 1dhkA1 LEU 211 HG -0.03 0.06 0.00 -0.04 1.64 1.62 1dhkA1 LEU 211 HD13 -0.08 -0.01 -0.06 -0.04 0.93 0.74 1dhkA1 LEU 211 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.69 1dhkA1 ASP 212 H -0.02 0.52 -0.27 -0.55 8.40 8.09 1dhkA1 ASP 212 HA -0.00 0.05 0.40 -0.75 4.63 4.32 1dhkA1 ASP 212 HB2 -0.00 0.12 0.09 -0.04 2.71 2.88 1dhkA1 ASP 212 HB3 0.00 -0.08 0.05 -0.04 2.70 2.63 1dhkA1 LYS 213 H -0.03 0.41 -0.57 -0.55 8.42 7.67 1dhkA1 LYS 213 HA 0.00 0.06 0.64 -0.75 4.32 4.27 1dhkA1 LYS 213 HB2 -0.06 0.18 0.12 -0.04 1.87 2.07 1dhkA1 LYS 213 HB3 -0.04 -0.12 0.12 -0.04 1.79 1.71 1dhkA1 LYS 213 HG2 -0.01 -0.09 -0.02 -0.04 1.46 1.31 1dhkA1 LYS 213 HG3 -0.02 0.19 0.00 -0.04 1.46 1.60 1dhkA1 LYS 213 HD2 -0.04 0.03 -0.09 -0.04 1.69 1.55 1dhkA1 LYS 213 HD3 -0.03 -0.07 -0.07 -0.04 1.68 1.47 1dhkA1 LYS 213 HE2 -0.01 0.05 -0.09 -0.04 2.99 2.90 1dhkA1 LYS 213 HE3 -0.01 -0.11 -0.15 -0.04 2.99 2.68 1dhkA1 LEU 214 H -0.03 0.43 -0.31 -0.55 8.37 7.91 1dhkA1 LEU 214 HA -0.13 -0.02 0.63 -0.75 4.35 4.08 1dhkA1 LEU 214 HB2 -0.02 0.14 0.12 -0.04 1.64 1.84 1dhkA1 LEU 214 HB3 -0.02 -0.00 0.05 -0.04 1.64 1.62 1dhkA1 LEU 214 HG -0.09 0.13 0.04 -0.04 1.64 1.67 1dhkA1 LEU 214 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.73 1dhkA1 LEU 214 HD23 -0.20 -0.04 -0.13 -0.04 0.89 0.47 1dhkA1 HIS 215 H -0.13 0.01 0.16 -0.55 8.41 7.90 1dhkA1 HIS 215 HA -0.00 0.05 0.49 -0.75 4.63 4.41 1dhkA1 HIS 215 HB2 0.00 0.00 0.01 -0.04 3.26 3.24 1dhkA1 HIS 215 HB3 0.00 0.02 0.11 -0.04 3.20 3.29 1dhkA1 HIS 215 HD2 -0.01 0.09 -0.08 -0.04 6.97 6.93 1dhkA1 HIS 215 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.66 1dhkA1 ASN 216 H 0.07 -0.02 0.14 -0.55 8.53 8.18 1dhkA1 ASN 216 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 1dhkA1 ASN 216 HD22 0.01 -0.09 0.04 -0.04 7.74 7.65 1dhkA1 ASN 216 HA 0.01 0.25 0.57 -0.75 4.76 4.84 1dhkA1 ASN 216 HB2 0.02 -0.11 0.11 -0.04 2.88 2.86 1dhkA1 ASN 216 HB3 0.01 0.02 0.10 -0.04 2.79 2.88 1dhkA1 LEU 217 H -0.06 0.60 0.17 -0.55 8.37 8.53 1dhkA1 LEU 217 HA -0.09 0.09 0.32 -0.75 4.35 3.92 1dhkA1 LEU 217 HB2 -0.31 -0.05 -0.06 -0.04 1.64 1.19 1dhkA1 LEU 217 HB3 -0.97 0.03 -0.01 -0.04 1.64 0.65 1dhkA1 LEU 217 HG -0.23 0.10 -0.32 -0.04 1.64 1.15 1dhkA1 LEU 217 HD13 -0.81 0.01 -0.09 -0.04 0.93 0.01 1dhkA1 LEU 217 HD23 -0.29 0.04 -0.09 -0.04 0.89 0.50 1dhkA1 ASN 218 H 0.14 0.26 0.10 -0.55 8.53 8.47 1dhkA1 ASN 218 HD21 0.07 -0.10 0.03 -0.04 7.03 6.99 1dhkA1 ASN 218 HD22 0.29 0.42 -0.00 -0.04 7.74 8.41 1dhkA1 ASN 218 HA 0.14 -0.01 0.43 -0.75 4.76 4.56 1dhkA1 ASN 218 HB2 0.29 0.23 0.14 -0.04 2.88 3.50 1dhkA1 ASN 218 HB3 0.65 0.00 0.17 -0.04 2.79 3.58 1dhkA1 THR 219 H 0.07 0.14 0.22 -0.55 8.28 8.16 1dhkA1 THR 219 HA 0.12 0.50 0.32 -0.75 4.39 4.58 1dhkA1 THR 219 HB -0.01 -0.01 0.10 -0.04 4.32 4.35 1dhkA1 THR 219 HG23 0.04 0.03 -0.01 -0.04 1.22 1.24 1dhkA1 ASN 220 H -0.11 0.02 -0.62 -0.55 8.53 7.27 1dhkA1 ASN 220 HD21 -0.33 -0.06 0.01 -0.04 7.03 6.62 1dhkA1 ASN 220 HD22 -0.69 0.04 0.02 -0.04 7.74 7.07 1dhkA1 ASN 220 HA -0.37 0.03 0.45 -0.75 4.76 4.11 1dhkA1 ASN 220 HB2 -0.92 -0.00 0.03 -0.04 2.88 1.94 1dhkA1 ASN 220 HB3 -1.84 0.06 -0.07 -0.04 2.79 0.90 1dhkA1 TRP 221 H 0.07 0.31 -0.11 -0.55 7.97 7.70 1dhkA1 TRP 221 HE1 -0.07 -0.03 -0.11 -0.04 10.20 9.95 1dhkA1 TRP 221 HA -0.20 0.20 0.89 -0.75 4.62 4.75 1dhkA1 TRP 221 HB2 -0.63 0.04 -0.00 -0.04 3.23 2.60 1dhkA1 TRP 221 HB3 -0.56 0.03 0.06 -0.04 3.23 2.71 1dhkA1 TRP 221 HD1 -0.15 0.08 -0.11 -0.04 7.22 7.00 1dhkA1 TRP 221 HE3 0.06 0.06 0.03 -0.04 7.59 7.70 1dhkA1 TRP 221 HZ2 -0.04 -0.07 0.03 -0.04 7.44 7.32 1dhkA1 TRP 221 HZ3 0.03 0.08 -0.05 -0.04 7.13 7.15 1dhkA1 TRP 221 HH2 -0.02 -0.01 0.04 -0.04 7.19 7.16 1dhkA1 PHE 222 H 0.23 0.24 0.07 -0.55 8.34 8.33 1dhkA1 PHE 222 HA 0.07 0.25 0.95 -0.75 4.62 5.14 1dhkA1 PHE 222 HB2 0.07 -0.04 -0.31 -0.04 3.15 2.82 1dhkA1 PHE 222 HB3 0.05 0.02 -0.03 -0.04 3.06 3.05 1dhkA1 PHE 222 HD2 0.11 0.09 -0.03 -0.04 7.28 7.41 1dhkA1 PHE 222 HE2 -0.00 0.14 -0.01 -0.04 7.38 7.47 1dhkA1 PHE 222 HZ -0.17 -0.06 -0.04 -0.04 7.32 7.00 1dhkA1 PRO 223 HA 0.05 0.02 0.42 -0.51 4.44 4.43 1dhkA1 PRO 223 HB2 0.07 0.03 -0.06 -0.04 2.28 2.28 1dhkA1 PRO 223 HB3 0.04 -0.02 0.08 -0.04 2.02 2.08 1dhkA1 PRO 223 HG2 0.06 0.02 0.05 -0.04 2.03 2.12 1dhkA1 PRO 223 HG3 0.05 0.05 0.03 -0.04 2.03 2.11 1dhkA1 PRO 223 HD2 0.19 0.08 0.15 -0.04 3.68 4.06 1dhkA1 PRO 223 HD3 0.13 0.25 0.19 -0.04 3.65 4.18 1dhkA1 ALA 224 H 0.03 0.06 0.16 -0.55 8.40 8.11 1dhkA1 ALA 224 HA 0.04 0.07 0.44 -0.75 4.34 4.13 1dhkA1 ALA 224 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 1dhkA1 GLY 225 H 0.03 0.14 0.18 -0.55 8.43 8.23 1dhkA1 GLY 225 HA2 0.02 -0.01 0.29 -0.51 4.01 3.80 1dhkA1 GLY 225 HA3 0.02 0.09 0.49 -0.51 4.01 4.10 1dhkA1 SER 226 H 0.03 0.22 -0.13 -0.55 8.46 8.04 1dhkA1 SER 226 HA 0.02 0.04 0.52 -0.75 4.49 4.31 1dhkA1 SER 226 HB2 -0.00 -0.07 0.05 -0.04 3.95 3.89 1dhkA1 SER 226 HB3 -0.02 0.08 -0.03 -0.04 3.93 3.93 1dhkA1 ARG 227 H -0.00 0.10 0.20 -0.55 8.46 8.20 1dhkA1 ARG 227 HA -0.02 0.17 0.74 -0.75 4.34 4.48 1dhkA1 ARG 227 HB2 -0.00 -0.07 0.08 -0.04 1.90 1.86 1dhkA1 ARG 227 HB3 -0.01 0.10 0.06 -0.04 1.80 1.91 1dhkA1 ARG 227 HG2 0.01 0.03 0.02 -0.04 1.67 1.68 1dhkA1 ARG 227 HG3 0.00 -0.05 0.01 -0.04 1.67 1.60 1dhkA1 ARG 227 HD2 0.00 0.03 -0.23 -0.04 3.22 2.98 1dhkA1 ARG 227 HD3 0.01 -0.06 -0.09 -0.04 3.22 3.03 1dhkA1 PRO 228 HA -0.09 0.25 0.56 -0.51 4.44 4.66 1dhkA1 PRO 228 HB2 0.05 -0.06 -0.07 -0.04 2.28 2.15 1dhkA1 PRO 228 HB3 -0.05 0.03 -0.05 -0.04 2.02 1.91 1dhkA1 PRO 228 HG2 0.05 -0.02 0.04 -0.04 2.03 2.05 1dhkA1 PRO 228 HG3 0.09 0.01 0.00 -0.04 2.03 2.09 1dhkA1 PRO 228 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 1dhkA1 PRO 228 HD3 -0.02 0.25 0.14 -0.04 3.65 3.97 1dhkA1 PHE 229 H 0.13 0.58 0.38 -0.55 8.34 8.88 1dhkA1 PHE 229 HA -0.04 0.08 0.47 -0.75 4.62 4.37 1dhkA1 PHE 229 HB2 0.03 0.22 0.03 -0.04 3.15 3.38 1dhkA1 PHE 229 HB3 0.20 -0.11 -0.02 -0.04 3.06 3.09 1dhkA1 PHE 229 HD2 -0.22 -0.00 -0.35 -0.04 7.28 6.67 1dhkA1 PHE 229 HE2 -0.42 0.02 -0.23 -0.04 7.38 6.71 1dhkA1 PHE 229 HZ -0.41 -0.04 -0.20 -0.04 7.32 6.64 1dhkA1 ILE 230 H -0.23 0.20 0.12 -0.55 8.25 7.79 1dhkA1 ILE 230 HA -0.23 0.22 1.05 -0.75 4.18 4.46 1dhkA1 ILE 230 HB -0.15 0.07 0.20 -0.04 1.89 1.98 1dhkA1 ILE 230 HG12 -0.03 0.18 -0.48 -0.04 1.49 1.12 1dhkA1 ILE 230 HG13 -0.04 0.07 -0.05 -0.04 1.21 1.14 1dhkA1 ILE 230 HG23 -0.08 -0.03 -0.27 -0.04 0.93 0.51 1dhkA1 ILE 230 HD13 0.09 -0.03 -0.10 -0.04 0.88 0.81 1dhkA1 PHE 231 H -0.46 0.63 0.20 -0.55 8.34 8.16 1dhkA1 PHE 231 HA -0.20 0.35 0.68 -0.75 4.62 4.69 1dhkA1 PHE 231 HB2 -0.12 -0.08 -0.23 -0.04 3.15 2.68 1dhkA1 PHE 231 HB3 -0.42 0.10 -0.18 -0.04 3.06 2.51 1dhkA1 PHE 231 HD2 -0.57 -0.01 -0.33 -0.04 7.28 6.32 1dhkA1 PHE 231 HE2 -0.16 -0.02 -0.28 -0.04 7.38 6.88 1dhkA1 PHE 231 HZ -0.05 -0.03 -0.26 -0.04 7.32 6.94 1dhkA1 GLN 232 H 0.07 0.86 0.17 -0.55 8.47 9.02 1dhkA1 GLN 232 HE21 0.23 0.36 -0.06 -0.04 6.97 7.46 1dhkA1 GLN 232 HE22 0.13 0.30 -0.33 -0.04 7.69 7.74 1dhkA1 GLN 232 HA -0.06 0.07 0.91 -0.75 4.36 4.52 1dhkA1 GLN 232 HB2 -0.01 0.01 0.07 -0.04 2.15 2.19 1dhkA1 GLN 232 HB3 -0.12 -0.05 -0.06 -0.04 2.02 1.75 1dhkA1 GLN 232 HG2 -0.00 -0.02 -0.11 -0.04 2.40 2.22 1dhkA1 GLN 232 HG3 -0.01 0.01 -0.29 -0.04 2.39 2.06 1dhkA1 GLU 233 H -0.01 0.68 0.23 -0.55 8.60 8.95 1dhkA1 GLU 233 HA 0.19 0.07 0.64 -0.75 4.29 4.43 1dhkA1 GLU 233 HB2 0.12 0.07 0.01 -0.04 2.09 2.25 1dhkA1 GLU 233 HB3 0.07 -0.12 0.28 -0.04 1.99 2.18 1dhkA1 GLU 233 HG2 0.13 -0.01 -0.32 -0.04 2.34 2.11 1dhkA1 GLU 233 HG3 0.29 0.03 -0.07 -0.04 2.34 2.55 1dhkA1 VAL 234 H 0.18 0.34 0.21 -0.55 8.24 8.42 1dhkA1 VAL 234 HA -0.12 0.05 0.74 -0.75 4.13 4.05 1dhkA1 VAL 234 HB -0.03 0.05 0.07 -0.04 2.12 2.17 1dhkA1 VAL 234 HG13 -0.11 -0.01 -0.29 -0.04 0.97 0.51 1dhkA1 VAL 234 HG23 -0.58 0.01 -0.38 -0.04 0.95 -0.04 1dhkA1 ILE 235 H -0.11 0.18 0.01 -0.55 8.25 7.78 1dhkA1 ILE 235 HA -0.14 0.12 0.82 -0.75 4.18 4.23 1dhkA1 ILE 235 HB -0.20 0.02 0.15 -0.04 1.89 1.83 1dhkA1 ILE 235 HG12 -0.68 0.04 -0.04 -0.04 1.49 0.77 1dhkA1 ILE 235 HG13 -1.81 0.02 -0.09 -0.04 1.21 -0.71 1dhkA1 ILE 235 HG23 -0.25 -0.01 -0.12 -0.04 0.93 0.52 1dhkA1 ILE 235 HD13 -0.24 -0.02 -0.15 -0.04 0.88 0.43 1dhkA1 ASP 236 H 0.10 0.26 0.02 -0.55 8.40 8.23 1dhkA1 ASP 236 HA 0.01 0.16 0.84 -0.75 4.63 4.88 1dhkA1 ASP 236 HB2 0.02 0.09 -0.16 -0.04 2.71 2.62 1dhkA1 ASP 236 HB3 0.07 0.03 0.15 -0.04 2.70 2.91 1dhkA1 LEU 237 H 0.02 0.21 0.01 -0.55 8.37 8.06 1dhkA1 LEU 237 HA 0.07 0.20 0.75 -0.75 4.35 4.61 1dhkA1 LEU 237 HB2 0.03 -0.01 0.02 -0.04 1.64 1.63 1dhkA1 LEU 237 HB3 0.06 0.10 0.12 -0.04 1.64 1.88 1dhkA1 LEU 237 HG 0.02 -0.09 -0.17 -0.04 1.64 1.36 1dhkA1 LEU 237 HD13 0.05 0.03 -0.05 -0.04 0.93 0.91 1dhkA1 LEU 237 HD23 0.11 0.03 -0.28 -0.04 0.89 0.71 1dhkA1 GLY 238 H 0.03 -0.04 -0.22 -0.55 8.43 7.65 1dhkA1 GLY 238 HA2 0.03 0.05 0.27 -0.51 4.01 3.85 1dhkA1 GLY 238 HA3 0.03 0.28 0.68 -0.51 4.01 4.49 1dhkA1 GLY 239 H 0.02 -0.04 -0.17 -0.55 8.43 7.69 1dhkA1 GLY 239 HA2 0.01 0.26 0.60 -0.51 4.01 4.37 1dhkA1 GLY 239 HA3 0.01 0.01 0.32 -0.51 4.01 3.83 1dhkA1 GLU 240 H 0.01 0.21 -0.39 -0.55 8.60 7.88 1dhkA1 GLU 240 HA 0.02 0.15 0.60 -0.75 4.29 4.31 1dhkA1 GLU 240 HB2 0.05 -0.05 0.14 -0.04 2.09 2.19 1dhkA1 GLU 240 HB3 0.04 0.13 -0.21 -0.04 1.99 1.91 1dhkA1 GLU 240 HG2 0.02 -0.23 -0.16 -0.04 2.34 1.93 1dhkA1 GLU 240 HG3 0.02 0.16 -0.11 -0.04 2.34 2.37 1dhkA1 ALA 241 H 0.02 0.21 0.17 -0.55 8.40 8.26 1dhkA1 ALA 241 HA 0.00 0.11 0.39 -0.75 4.34 4.09 1dhkA1 ALA 241 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1dhkA1 ILE 242 H -0.02 0.05 -0.06 -0.55 8.25 7.67 1dhkA1 ILE 242 HA -0.05 0.13 0.77 -0.75 4.18 4.28 1dhkA1 ILE 242 HB -0.06 -0.04 0.06 -0.04 1.89 1.80 1dhkA1 ILE 242 HG12 -0.17 0.04 -0.01 -0.04 1.49 1.30 1dhkA1 ILE 242 HG13 -0.13 -0.12 -0.07 -0.04 1.21 0.85 1dhkA1 ILE 242 HG23 0.03 0.02 -0.09 -0.04 0.93 0.85 1dhkA1 ILE 242 HD13 -0.27 0.03 0.02 -0.04 0.88 0.62 1dhkA1 GLN 243 H -0.02 0.20 0.19 -0.55 8.47 8.29 1dhkA1 GLN 243 HE21 0.00 0.18 -0.09 -0.04 6.97 7.02 1dhkA1 GLN 243 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 1dhkA1 GLN 243 HA 0.01 0.17 0.87 -0.75 4.36 4.65 1dhkA1 GLN 243 HB2 -0.06 -0.06 0.03 -0.04 2.15 2.02 1dhkA1 GLN 243 HB3 -0.03 -0.04 0.06 -0.04 2.02 1.97 1dhkA1 GLN 243 HG2 -0.01 0.08 -0.51 -0.04 2.40 1.92 1dhkA1 GLN 243 HG3 -0.03 0.05 -0.02 -0.04 2.39 2.36 1dhkA1 SER 244 H 0.01 0.21 0.12 -0.55 8.46 8.26 1dhkA1 SER 244 HA 0.09 0.10 0.26 -0.75 4.49 4.18 1dhkA1 SER 244 HB2 0.16 0.08 -0.06 -0.04 3.95 4.09 1dhkA1 SER 244 HB3 0.12 0.07 0.08 -0.04 3.93 4.16 1dhkA1 SER 245 H -0.24 0.07 -0.24 -0.55 8.46 7.49 1dhkA1 SER 245 HA -2.48 0.12 0.37 -0.75 4.49 1.74 1dhkA1 SER 245 HB2 -0.34 0.07 0.05 -0.04 3.95 3.68 1dhkA1 SER 245 HB3 -0.35 0.04 0.08 -0.04 3.93 3.65 1dhkA1 GLU 246 H -0.18 0.30 -0.42 -0.55 8.60 7.76 1dhkA1 GLU 246 HA -0.19 0.06 0.36 -0.75 4.29 3.76 1dhkA1 GLU 246 HB2 -0.32 0.13 0.07 -0.04 2.09 1.92 1dhkA1 GLU 246 HB3 -0.39 -0.02 0.12 -0.04 1.99 1.65 1dhkA1 GLU 246 HG2 -0.12 0.01 0.07 -0.04 2.34 2.26 1dhkA1 GLU 246 HG3 -0.11 -0.05 0.12 -0.04 2.34 2.26 1dhkA1 TYR 247 H -0.01 0.42 -0.49 -0.55 8.29 7.66 1dhkA1 TYR 247 HA 0.03 0.15 0.87 -0.75 4.56 4.86 1dhkA1 TYR 247 HB2 0.05 0.12 0.01 -0.04 3.06 3.20 1dhkA1 TYR 247 HB3 0.06 0.00 0.05 -0.04 2.98 3.06 1dhkA1 TYR 247 HD2 -0.04 0.04 -0.06 -0.04 7.15 7.05 1dhkA1 TYR 247 HE2 -0.08 0.05 -0.14 -0.04 6.85 6.64 1dhkA1 PHE 248 H 0.01 0.38 -0.14 -0.55 8.34 8.04 1dhkA1 PHE 248 HA 0.18 0.23 0.40 -0.75 4.62 4.68 1dhkA1 PHE 248 HB2 0.07 0.06 0.13 -0.04 3.15 3.37 1dhkA1 PHE 248 HB3 0.08 0.01 0.05 -0.04 3.06 3.16 1dhkA1 PHE 248 HD2 0.09 0.06 -0.02 -0.04 7.28 7.37 1dhkA1 PHE 248 HE2 0.07 -0.01 -0.06 -0.04 7.38 7.34 1dhkA1 PHE 248 HZ 0.08 -0.08 -0.04 -0.04 7.32 7.23 1dhkA1 GLY 249 H 0.18 0.08 -0.40 -0.55 8.43 7.74 1dhkA1 GLY 249 HA2 0.22 0.10 0.41 -0.51 4.01 4.23 1dhkA1 GLY 249 HA3 0.12 -0.02 0.24 -0.51 4.01 3.84 1dhkA1 ASN 250 H 0.17 0.35 -0.34 -0.55 8.53 8.16 1dhkA1 ASN 250 HD21 0.06 0.05 0.11 -0.04 7.03 7.20 1dhkA1 ASN 250 HD22 0.20 -0.01 0.01 -0.04 7.74 7.89 1dhkA1 ASN 250 HA 0.01 0.16 0.75 -0.75 4.76 4.93 1dhkA1 ASN 250 HB2 0.12 0.09 -0.02 -0.04 2.88 3.02 1dhkA1 ASN 250 HB3 0.03 -0.03 -0.03 -0.04 2.79 2.72 1dhkA1 GLY 251 H 0.15 0.26 -0.05 -0.55 8.43 8.25 1dhkA1 GLY 251 HA2 -0.65 0.02 0.27 -0.51 4.01 3.15 1dhkA1 GLY 251 HA3 -0.16 0.14 0.70 -0.51 4.01 4.18 1dhkA1 ARG 252 H -0.02 0.51 0.32 -0.55 8.46 8.71 1dhkA1 ARG 252 HA 0.19 0.15 0.64 -0.75 4.34 4.57 1dhkA1 ARG 252 HB2 0.02 -0.01 0.06 -0.04 1.90 1.92 1dhkA1 ARG 252 HB3 0.10 -0.05 -0.16 -0.04 1.80 1.66 1dhkA1 ARG 252 HG2 0.23 0.01 -0.09 -0.04 1.67 1.78 1dhkA1 ARG 252 HG3 0.32 -0.00 0.03 -0.04 1.67 1.97 1dhkA1 ARG 252 HD2 0.30 -0.09 -0.18 -0.04 3.22 3.22 1dhkA1 ARG 252 HD3 0.10 0.03 -0.44 -0.04 3.22 2.87 1dhkA1 VAL 253 H 0.13 0.81 0.40 -0.55 8.24 9.04 1dhkA1 VAL 253 HA 0.14 0.13 0.96 -0.75 4.13 4.61 1dhkA1 VAL 253 HB 0.31 -0.04 0.03 -0.04 2.12 2.38 1dhkA1 VAL 253 HG13 0.13 0.02 0.05 -0.04 0.97 1.13 1dhkA1 VAL 253 HG23 0.35 0.06 -0.22 -0.04 0.95 1.10 1dhkA1 THR 254 H 0.16 0.50 0.29 -0.55 8.28 8.68 1dhkA1 THR 254 HA 0.15 0.20 0.61 -0.75 4.39 4.59 1dhkA1 THR 254 HB 0.04 -0.04 -0.07 -0.04 4.32 4.21 1dhkA1 THR 254 HG23 0.16 0.03 -0.15 -0.04 1.22 1.22 1dhkA1 GLU 255 H -0.04 0.70 0.33 -0.55 8.60 9.05 1dhkA1 GLU 255 HA 0.04 0.12 0.85 -0.75 4.29 4.55 1dhkA1 GLU 255 HB2 0.01 0.10 0.07 -0.04 2.09 2.23 1dhkA1 GLU 255 HB3 -0.15 0.09 0.22 -0.04 1.99 2.11 1dhkA1 GLU 255 HG2 -0.13 0.08 0.02 -0.04 2.34 2.27 1dhkA1 GLU 255 HG3 -0.43 -0.25 0.01 -0.04 2.34 1.63 1dhkA1 PHE 256 H 0.24 0.36 0.11 -0.55 8.34 8.50 1dhkA1 PHE 256 HA -0.14 0.13 0.47 -0.75 4.62 4.32 1dhkA1 PHE 256 HB2 0.03 -0.04 0.09 -0.04 3.15 3.19 1dhkA1 PHE 256 HB3 0.04 0.02 0.01 -0.04 3.06 3.08 1dhkA1 PHE 256 HD2 0.14 0.16 -0.01 -0.04 7.28 7.53 1dhkA1 PHE 256 HE2 0.15 -0.07 -0.12 -0.04 7.38 7.31 1dhkA1 PHE 256 HZ 0.04 -0.03 -0.11 -0.04 7.32 7.18 1dhkA1 LYS 257 H -0.05 0.12 -0.23 -0.55 8.42 7.70 1dhkA1 LYS 257 HA 0.03 0.08 0.43 -0.75 4.32 4.10 1dhkA1 LYS 257 HB2 -0.36 -0.04 0.02 -0.04 1.87 1.45 1dhkA1 LYS 257 HB3 0.06 0.09 -0.02 -0.04 1.79 1.88 1dhkA1 LYS 257 HG2 0.09 0.03 0.08 -0.04 1.46 1.61 1dhkA1 LYS 257 HG3 0.05 -0.02 0.12 -0.04 1.46 1.57 1dhkA1 LYS 257 HD2 0.12 -0.08 0.01 -0.04 1.69 1.70 1dhkA1 LYS 257 HD3 0.24 0.11 -0.07 -0.04 1.68 1.92 1dhkA1 LYS 257 HE2 0.10 0.05 -0.13 -0.04 2.99 2.97 1dhkA1 LYS 257 HE3 0.09 0.08 0.02 -0.04 2.99 3.13 1dhkA1 TYR 258 H -0.40 0.17 -0.36 -0.55 8.29 7.16 1dhkA1 TYR 258 HA -0.69 0.06 0.32 -0.75 4.56 3.50 1dhkA1 TYR 258 HB2 -0.61 -0.01 0.12 -0.04 3.06 2.52 1dhkA1 TYR 258 HB3 -0.46 0.05 0.21 -0.04 2.98 2.74 1dhkA1 TYR 258 HD2 -0.23 0.02 -0.19 -0.04 7.15 6.70 1dhkA1 TYR 258 HE2 0.22 0.02 -0.14 -0.04 6.85 6.92 1dhkA1 GLY 259 H -0.14 0.20 -0.03 -0.55 8.43 7.91 1dhkA1 GLY 259 HA2 0.08 0.04 0.47 -0.51 4.01 4.09 1dhkA1 GLY 259 HA3 -0.02 0.21 0.38 -0.51 4.01 4.07 1dhkA1 ALA 260 H 0.02 0.26 -0.31 -0.55 8.40 7.82 1dhkA1 ALA 260 HA 0.05 0.01 0.42 -0.75 4.34 4.07 1dhkA1 ALA 260 HB3 0.09 0.02 0.08 -0.04 1.41 1.56 1dhkA1 LYS 261 H 0.10 0.58 -0.07 -0.55 8.42 8.48 1dhkA1 LYS 261 HA 0.21 0.04 0.43 -0.75 4.32 4.25 1dhkA1 LYS 261 HB2 0.39 0.08 0.15 -0.04 1.87 2.45 1dhkA1 LYS 261 HB3 0.47 -0.03 -0.04 -0.04 1.79 2.15 1dhkA1 LYS 261 HG2 0.28 0.10 0.11 -0.04 1.46 1.91 1dhkA1 LYS 261 HG3 0.62 -0.00 -0.02 -0.04 1.46 2.02 1dhkA1 LYS 261 HD2 0.52 0.00 0.01 -0.04 1.69 2.18 1dhkA1 LYS 261 HD3 0.26 -0.06 -0.02 -0.04 1.68 1.82 1dhkA1 LYS 261 HE2 0.22 -0.04 0.01 -0.04 2.99 3.13 1dhkA1 LYS 261 HE3 0.29 0.09 0.01 -0.04 2.99 3.34 1dhkA1 LEU 262 H 0.11 0.63 -0.02 -0.55 8.37 8.54 1dhkA1 LEU 262 HA -0.56 0.01 0.38 -0.75 4.35 3.43 1dhkA1 LEU 262 HB2 -0.12 0.27 0.15 -0.04 1.64 1.90 1dhkA1 LEU 262 HB3 -0.18 0.01 -0.02 -0.04 1.64 1.42 1dhkA1 LEU 262 HG -0.95 0.01 -0.02 -0.04 1.64 0.64 1dhkA1 LEU 262 HD13 -0.08 -0.01 -0.06 -0.04 0.93 0.75 1dhkA1 LEU 262 HD23 -0.96 -0.02 0.01 -0.04 0.89 -0.12 1dhkA1 GLY 263 H -0.07 0.46 -0.35 -0.55 8.43 7.92 1dhkA1 GLY 263 HA2 -0.18 -0.03 0.36 -0.51 4.01 3.65 1dhkA1 GLY 263 HA3 -0.13 0.19 0.23 -0.51 4.01 3.79 1dhkA1 THR 264 H -0.06 0.38 -0.30 -0.55 8.28 7.75 1dhkA1 THR 264 HA -0.17 -0.00 0.39 -0.75 4.39 3.86 1dhkA1 THR 264 HB 0.11 0.12 0.12 -0.04 4.32 4.63 1dhkA1 THR 264 HG23 0.21 -0.00 -0.11 -0.04 1.22 1.28 1dhkA1 VAL 265 H -0.11 0.48 -0.19 -0.55 8.24 7.87 1dhkA1 VAL 265 HA -0.04 0.02 0.27 -0.75 4.13 3.62 1dhkA1 VAL 265 HB -0.39 0.10 0.11 -0.04 2.12 1.90 1dhkA1 VAL 265 HG13 -0.29 -0.02 -0.34 -0.04 0.97 0.29 1dhkA1 VAL 265 HG23 0.05 0.04 -0.05 -0.04 0.95 0.95 1dhkA1 VAL 266 H -0.31 0.66 -0.03 -0.55 8.24 8.01 1dhkA1 VAL 266 HA -0.29 0.01 0.32 -0.75 4.13 3.41 1dhkA1 VAL 266 HB -0.27 0.08 0.08 -0.04 2.12 1.97 1dhkA1 VAL 266 HG13 -0.20 0.00 -0.04 -0.04 0.97 0.70 1dhkA1 VAL 266 HG23 -0.42 0.00 -0.01 -0.04 0.95 0.48 1dhkA1 ARG 267 H -0.36 0.37 -0.43 -0.55 8.46 7.49 1dhkA1 ARG 267 HA -0.31 0.05 0.56 -0.75 4.34 3.88 1dhkA1 ARG 267 HB2 -1.25 0.02 0.06 -0.04 1.90 0.69 1dhkA1 ARG 267 HB3 -1.26 -0.09 0.07 -0.04 1.80 0.48 1dhkA1 ARG 267 HG2 -0.46 -0.12 -0.02 -0.04 1.67 1.03 1dhkA1 ARG 267 HG3 -0.48 0.23 0.11 -0.04 1.67 1.49 1dhkA1 ARG 267 HD2 -0.91 0.01 -0.06 -0.04 3.22 2.22 1dhkA1 ARG 267 HD3 -1.71 -0.11 -0.04 -0.04 3.22 1.33 1dhkA1 LYS 268 H -0.19 0.26 -0.55 -0.55 8.42 7.38 1dhkA1 LYS 268 HA -0.02 0.17 0.32 -0.75 4.32 4.03 1dhkA1 LYS 268 HB2 0.01 0.18 0.11 -0.04 1.87 2.13 1dhkA1 LYS 268 HB3 0.02 -0.11 0.25 -0.04 1.79 1.90 1dhkA1 LYS 268 HG2 -0.11 -0.06 0.07 -0.04 1.46 1.32 1dhkA1 LYS 268 HG3 -0.12 0.13 -0.22 -0.04 1.46 1.20 1dhkA1 LYS 268 HD2 -0.07 -0.12 0.06 -0.04 1.69 1.53 1dhkA1 LYS 268 HD3 -0.14 -0.01 0.09 -0.04 1.68 1.57 1dhkA1 LYS 268 HE2 -0.10 0.08 0.01 -0.04 2.99 2.94 1dhkA1 LYS 268 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.90 1dhkA1 TRP 269 H 0.09 0.58 0.06 -0.55 7.97 8.16 1dhkA1 TRP 269 HE1 -0.01 0.01 -0.04 -0.04 10.20 10.12 1dhkA1 TRP 269 HA 0.00 0.16 0.80 -0.75 4.62 4.82 1dhkA1 TRP 269 HB2 0.01 0.04 0.06 -0.04 3.23 3.29 1dhkA1 TRP 269 HB3 0.01 -0.07 0.02 -0.04 3.23 3.15 1dhkA1 TRP 269 HD1 -0.01 0.17 -0.42 -0.04 7.22 6.92 1dhkA1 TRP 269 HE3 0.00 -0.03 -0.11 -0.04 7.59 7.41 1dhkA1 TRP 269 HZ2 -0.00 -0.03 -0.04 -0.04 7.44 7.33 1dhkA1 TRP 269 HZ3 -0.01 -0.07 -0.69 -0.04 7.13 6.32 1dhkA1 TRP 269 HH2 -0.01 -0.06 -0.23 -0.04 7.19 6.85 1dhkA1 SER 270 H 0.14 0.16 0.15 -0.55 8.46 8.36 1dhkA1 SER 270 HA 0.07 0.03 0.33 -0.75 4.49 4.16 1dhkA1 SER 270 HB2 0.15 0.16 -0.09 -0.04 3.95 4.13 1dhkA1 SER 270 HB3 0.08 0.01 0.16 -0.04 3.93 4.15 1dhkA1 GLY 271 H 0.10 0.10 -0.34 -0.55 8.43 7.75 1dhkA1 GLY 271 HA2 0.08 0.02 0.20 -0.51 4.01 3.80 1dhkA1 GLY 271 HA3 0.09 0.04 0.36 -0.51 4.01 3.99 1dhkA1 GLU 272 H 0.13 0.38 -0.58 -0.55 8.60 7.99 1dhkA1 GLU 272 HA 0.31 0.04 0.50 -0.75 4.29 4.39 1dhkA1 GLU 272 HB2 0.10 0.10 -0.08 -0.04 2.09 2.17 1dhkA1 GLU 272 HB3 0.17 -0.08 -0.07 -0.04 1.99 1.97 1dhkA1 GLU 272 HG2 0.16 0.13 -0.11 -0.04 2.34 2.48 1dhkA1 GLU 272 HG3 0.19 -0.09 -0.15 -0.04 2.34 2.25 1dhkA1 LYS 273 H -0.18 0.19 0.19 -0.55 8.42 8.07 1dhkA1 LYS 273 HA -0.19 0.24 0.80 -0.75 4.32 4.41 1dhkA1 LYS 273 HB2 -0.95 -0.11 -0.02 -0.04 1.87 0.75 1dhkA1 LYS 273 HB3 -0.32 0.06 -0.03 -0.04 1.79 1.46 1dhkA1 LYS 273 HG2 -0.17 0.04 -0.17 -0.04 1.46 1.12 1dhkA1 LYS 273 HG3 -0.32 0.13 -0.29 -0.04 1.46 0.93 1dhkA1 LYS 273 HD2 -0.53 -0.04 -0.03 -0.04 1.69 1.04 1dhkA1 LYS 273 HD3 -0.21 0.00 0.01 -0.04 1.68 1.45 1dhkA1 LYS 273 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1dhkA1 LYS 273 HE3 0.02 0.05 -0.02 -0.04 2.99 3.00 1dhkA1 MET 274 H -0.21 0.22 0.11 -0.55 8.47 8.05 1dhkA1 MET 274 HA -0.23 0.09 0.29 -0.75 4.52 3.91 1dhkA1 MET 274 HB2 -0.20 -0.04 0.11 -0.04 2.15 1.97 1dhkA1 MET 274 HB3 -0.18 0.00 -0.16 -0.04 2.03 1.65 1dhkA1 MET 274 HG2 -0.47 -0.02 -0.06 -0.04 2.63 2.04 1dhkA1 MET 274 HG3 -0.31 0.11 -0.07 -0.04 2.56 2.26 1dhkA1 MET 274 HE3 -0.99 0.00 -0.10 -0.04 2.10 0.97 1dhkA1 SER 275 H -0.17 0.37 -0.23 -0.55 8.46 7.88 1dhkA1 SER 275 HA 0.29 0.07 0.30 -0.75 4.49 4.39 1dhkA1 SER 275 HB2 0.11 -0.01 -0.01 -0.04 3.95 4.01 1dhkA1 SER 275 HB3 -0.05 -0.15 -0.05 -0.04 3.93 3.65 1dhkA1 TYR 276 H -0.04 0.40 -0.57 -0.55 8.29 7.53 1dhkA1 TYR 276 HA 0.09 0.08 0.40 -0.75 4.56 4.38 1dhkA1 TYR 276 HB2 0.25 0.16 0.08 -0.04 3.06 3.50 1dhkA1 TYR 276 HB3 0.22 -0.02 0.06 -0.04 2.98 3.20 1dhkA1 TYR 276 HD2 0.05 -0.02 -0.04 -0.04 7.15 7.10 1dhkA1 TYR 276 HE2 0.01 0.13 0.02 -0.04 6.85 6.97 1dhkA1 LEU 277 H 0.16 0.53 -0.39 -0.55 8.37 8.12 1dhkA1 LEU 277 HA 0.01 0.03 0.33 -0.75 4.35 3.97 1dhkA1 LEU 277 HB2 0.02 0.14 0.02 -0.04 1.64 1.78 1dhkA1 LEU 277 HB3 -0.42 -0.03 0.09 -0.04 1.64 1.24 1dhkA1 LEU 277 HG -0.37 0.01 0.02 -0.04 1.64 1.27 1dhkA1 LEU 277 HD13 -1.42 -0.00 -0.04 -0.04 0.93 -0.57 1dhkA1 LEU 277 HD23 -1.33 -0.01 -0.09 -0.04 0.89 -0.58 1dhkA1 LYS 278 H -0.13 0.23 -0.79 -0.55 8.42 7.17 1dhkA1 LYS 278 HA -2.07 0.06 0.31 -0.75 4.32 1.86 1dhkA1 LYS 278 HB2 -0.66 0.10 0.08 -0.04 1.87 1.34 1dhkA1 LYS 278 HB3 -0.30 -0.02 0.03 -0.04 1.79 1.47 1dhkA1 LYS 278 HG2 -0.43 0.00 -0.20 -0.04 1.46 0.79 1dhkA1 LYS 278 HG3 -1.39 -0.01 0.02 -0.04 1.46 0.03 1dhkA1 LYS 278 HD2 -0.12 -0.01 -0.03 -0.04 1.69 1.49 1dhkA1 LYS 278 HD3 -0.13 -0.00 -0.04 -0.04 1.68 1.47 1dhkA1 LYS 278 HE2 -0.06 -0.00 -0.05 -0.04 2.99 2.84 1dhkA1 LYS 278 HE3 -0.05 -0.00 -0.03 -0.04 2.99 2.87 1dhkA1 ASN 279 H -0.01 0.23 -0.31 -0.55 8.53 7.89 1dhkA1 ASN 279 HD21 -0.23 0.06 -0.09 -0.04 7.03 6.73 1dhkA1 ASN 279 HD22 -0.10 -0.03 -0.00 -0.04 7.74 7.56 1dhkA1 ASN 279 HA -0.17 0.26 0.83 -0.75 4.76 4.92 1dhkA1 ASN 279 HB2 -0.06 -0.05 0.11 -0.04 2.88 2.84 1dhkA1 ASN 279 HB3 -0.09 -0.01 -0.05 -0.04 2.79 2.60 1dhkA1 TRP 280 H -0.02 0.51 -0.51 -0.55 7.97 7.41 1dhkA1 TRP 280 HE1 -0.29 0.05 -0.09 -0.04 10.20 9.83 1dhkA1 TRP 280 HA -0.92 -0.05 0.30 -0.75 4.62 3.20 1dhkA1 TRP 280 HB2 -0.52 0.07 0.13 -0.04 3.23 2.86 1dhkA1 TRP 280 HB3 -0.61 0.07 0.04 -0.04 3.23 2.69 1dhkA1 TRP 280 HD1 -1.42 0.03 -0.14 -0.04 7.22 5.65 1dhkA1 TRP 280 HE3 -2.57 0.03 -0.04 -0.04 7.59 4.96 1dhkA1 TRP 280 HZ2 -1.79 -0.01 -0.04 -0.04 7.44 5.57 1dhkA1 TRP 280 HZ3 -1.61 0.01 -0.12 -0.04 7.13 5.36 1dhkA1 TRP 280 HH2 -0.52 -0.03 0.04 -0.04 7.19 6.64 1dhkA1 GLY 281 H -1.54 0.14 0.16 -0.55 8.43 6.64 1dhkA1 GLY 281 HA2 -1.34 0.05 0.29 -0.51 4.01 2.50 1dhkA1 GLY 281 HA3 -0.42 0.24 0.97 -0.51 4.01 4.29 1dhkA1 GLU 282 H -0.13 0.23 0.13 -0.55 8.60 8.28 1dhkA1 GLU 282 HA -0.09 0.14 0.27 -0.75 4.29 3.86 1dhkA1 GLU 282 HB2 -0.02 0.02 0.09 -0.04 2.09 2.14 1dhkA1 GLU 282 HB3 -0.01 0.05 0.03 -0.04 1.99 2.02 1dhkA1 GLU 282 HG2 0.06 -0.01 -0.02 -0.04 2.34 2.33 1dhkA1 GLU 282 HG3 0.14 0.22 -0.17 -0.04 2.34 2.49 1dhkA1 GLY 283 H -0.16 0.16 -0.51 -0.55 8.43 7.36 1dhkA1 GLY 283 HA2 -0.10 0.03 0.32 -0.51 4.01 3.74 1dhkA1 GLY 283 HA3 -0.07 0.23 0.26 -0.51 4.01 3.93 1dhkA1 TRP 284 H -0.29 0.40 -0.38 -0.55 7.97 7.15 1dhkA1 TRP 284 HE1 -0.04 0.10 -0.22 -0.04 10.20 9.99 1dhkA1 TRP 284 HA -0.37 0.17 0.62 -0.75 4.62 4.29 1dhkA1 TRP 284 HB2 -1.74 0.01 0.09 -0.04 3.23 1.55 1dhkA1 TRP 284 HB3 -0.97 -0.03 0.09 -0.04 3.23 2.29 1dhkA1 TRP 284 HD1 -0.33 0.17 -0.45 -0.04 7.22 6.57 1dhkA1 TRP 284 HE3 -0.04 -0.02 -0.02 -0.04 7.59 7.47 1dhkA1 TRP 284 HZ2 0.07 -0.01 -0.38 -0.04 7.44 7.08 1dhkA1 TRP 284 HZ3 0.12 -0.01 -0.06 -0.04 7.13 7.15 1dhkA1 TRP 284 HH2 0.07 -0.02 -0.10 -0.04 7.19 7.11 1dhkA1 GLY 285 H -0.21 0.48 -0.47 -0.55 8.43 7.69 1dhkA1 GLY 285 HA2 -0.04 0.06 0.28 -0.51 4.01 3.79 1dhkA1 GLY 285 HA3 -0.03 0.08 0.61 -0.51 4.01 4.17 1dhkA1 PHE 286 H -0.20 0.11 -0.11 -0.55 8.34 7.59 1dhkA1 PHE 286 HA -0.03 0.05 0.51 -0.75 4.62 4.40 1dhkA1 PHE 286 HB2 -0.42 -0.01 -0.32 -0.04 3.15 2.36 1dhkA1 PHE 286 HB3 -0.09 -0.05 -0.02 -0.04 3.06 2.86 1dhkA1 PHE 286 HD2 -0.73 0.03 -0.27 -0.04 7.28 6.26 1dhkA1 PHE 286 HE2 -1.50 0.05 -0.10 -0.04 7.38 5.78 1dhkA1 PHE 286 HZ -0.75 0.03 -0.10 -0.04 7.32 6.47 1dhkA1 MET 287 H 0.24 -0.00 0.06 -0.55 8.47 8.23 1dhkA1 MET 287 HA 0.22 0.12 0.38 -0.75 4.52 4.50 1dhkA1 MET 287 HB2 0.26 0.07 0.06 -0.04 2.15 2.50 1dhkA1 MET 287 HB3 0.33 -0.08 0.06 -0.04 2.03 2.30 1dhkA1 MET 287 HG2 0.19 -0.15 -0.01 -0.04 2.63 2.62 1dhkA1 MET 287 HG3 0.09 0.15 -0.36 -0.04 2.56 2.40 1dhkA1 MET 287 HE3 0.21 -0.05 -0.11 -0.04 2.10 2.11 1dhkA1 PRO 288 HA 0.05 0.03 0.47 -0.51 4.44 4.48 1dhkA1 PRO 288 HB2 -0.26 -0.00 0.04 -0.04 2.28 2.02 1dhkA1 PRO 288 HB3 -0.09 0.06 0.09 -0.04 2.02 2.03 1dhkA1 PRO 288 HG2 -0.10 0.08 0.07 -0.04 2.03 2.04 1dhkA1 PRO 288 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 1dhkA1 PRO 288 HD2 -0.31 0.09 0.16 -0.04 3.68 3.58 1dhkA1 PRO 288 HD3 0.17 0.13 0.17 -0.04 3.65 4.08 1dhkA1 SER 289 H 0.04 0.16 0.21 -0.55 8.46 8.32 1dhkA1 SER 289 HA -0.71 0.06 0.43 -0.75 4.49 3.52 1dhkA1 SER 289 HB2 0.04 -0.00 0.20 -0.04 3.95 4.14 1dhkA1 SER 289 HB3 -0.07 0.02 0.17 -0.04 3.93 4.01 1dhkA1 ASP 290 H -0.14 0.04 -0.20 -0.55 8.40 7.56 1dhkA1 ASP 290 HA -0.11 0.21 0.44 -0.75 4.63 4.42 1dhkA1 ASP 290 HB2 -0.15 0.07 0.11 -0.04 2.71 2.70 1dhkA1 ASP 290 HB3 -0.10 0.02 0.07 -0.04 2.70 2.64 1dhkA1 ARG 291 H -0.21 0.38 -0.62 -0.55 8.46 7.45 1dhkA1 ARG 291 HA -0.07 0.25 0.84 -0.75 4.34 4.60 1dhkA1 ARG 291 HB2 -0.54 0.05 0.02 -0.04 1.90 1.39 1dhkA1 ARG 291 HB3 -0.57 -0.05 0.14 -0.04 1.80 1.28 1dhkA1 ARG 291 HG2 -0.46 -0.11 -0.22 -0.04 1.67 0.84 1dhkA1 ARG 291 HG3 -1.16 -0.08 -0.00 -0.04 1.67 0.39 1dhkA1 ARG 291 HD2 -0.18 0.06 0.09 -0.04 3.22 3.15 1dhkA1 ARG 291 HD3 -0.30 0.13 -0.03 -0.04 3.22 2.98 1dhkA1 ALA 292 H -0.16 0.32 -0.06 -0.55 8.40 7.94 1dhkA1 ALA 292 HA -0.01 0.28 1.01 -0.75 4.34 4.87 1dhkA1 ALA 292 HB3 -0.20 -0.02 -0.03 -0.04 1.41 1.12 1dhkA1 LEU 293 H 0.01 0.46 0.34 -0.55 8.37 8.64 1dhkA1 LEU 293 HA 0.02 0.34 0.88 -0.75 4.35 4.84 1dhkA1 LEU 293 HB2 -0.03 0.04 -0.13 -0.04 1.64 1.48 1dhkA1 LEU 293 HB3 0.05 -0.18 -0.03 -0.04 1.64 1.43 1dhkA1 LEU 293 HG -0.03 0.19 -0.08 -0.04 1.64 1.68 1dhkA1 LEU 293 HD13 -0.37 0.02 -0.18 -0.04 0.93 0.36 1dhkA1 LEU 293 HD23 -0.18 -0.06 -0.23 -0.04 0.89 0.37 1dhkA1 VAL 294 H -0.11 0.83 0.21 -0.55 8.24 8.63 1dhkA1 VAL 294 HA -0.42 0.10 1.06 -0.75 4.13 4.11 1dhkA1 VAL 294 HB -1.33 -0.07 0.01 -0.04 2.12 0.69 1dhkA1 VAL 294 HG13 -0.27 -0.01 -0.25 -0.04 0.97 0.40 1dhkA1 VAL 294 HG23 -0.33 0.07 -0.28 -0.04 0.95 0.38 1dhkA1 PHE 295 H -0.77 0.25 0.18 -0.55 8.34 7.45 1dhkA1 PHE 295 HA -0.11 0.21 0.54 -0.75 4.62 4.51 1dhkA1 PHE 295 HB2 -0.04 0.01 -0.01 -0.04 3.15 3.07 1dhkA1 PHE 295 HB3 -0.11 0.20 -0.05 -0.04 3.06 3.06 1dhkA1 PHE 295 HD2 -0.14 0.04 -0.76 -0.04 7.28 6.38 1dhkA1 PHE 295 HE2 -0.37 -0.04 -0.21 -0.04 7.38 6.72 1dhkA1 PHE 295 HZ -2.09 -0.07 -0.23 -0.04 7.32 4.89 1dhkA1 VAL 296 H 0.16 0.19 0.16 -0.55 8.24 8.20 1dhkA1 VAL 296 HA 0.10 0.11 0.64 -0.75 4.13 4.23 1dhkA1 VAL 296 HB 0.14 -0.06 0.13 -0.04 2.12 2.29 1dhkA1 VAL 296 HG13 0.15 0.04 -0.07 -0.04 0.97 1.05 1dhkA1 VAL 296 HG23 0.01 0.02 -0.14 -0.04 0.95 0.79 1dhkA1 ASP 297 H 0.31 0.14 0.12 -0.55 8.40 8.42 1dhkA1 ASP 297 HA 0.28 0.14 0.60 -0.75 4.63 4.89 1dhkA1 ASP 297 HB2 0.19 -0.03 -0.05 -0.04 2.71 2.77 1dhkA1 ASP 297 HB3 0.24 0.35 -0.16 -0.04 2.70 3.09 1dhkA1 ASN 298 H 0.16 0.13 0.04 -0.55 8.53 8.31 1dhkA1 ASN 298 HD21 0.09 0.02 -0.06 -0.04 7.03 7.03 1dhkA1 ASN 298 HD22 -0.08 0.11 -0.07 -0.04 7.74 7.66 1dhkA1 ASN 298 HA -0.03 0.27 0.63 -0.75 4.76 4.87 1dhkA1 ASN 298 HB2 -0.26 0.06 0.08 -0.04 2.88 2.71 1dhkA1 ASN 298 HB3 -0.49 0.11 -0.18 -0.04 2.79 2.18 1dhkA1 HIS 299 H 0.01 0.22 0.06 -0.55 8.41 8.15 1dhkA1 HIS 299 HA -0.55 0.10 0.34 -0.75 4.63 3.77 1dhkA1 HIS 299 HB2 -2.02 0.09 0.04 -0.04 3.26 1.33 1dhkA1 HIS 299 HB3 -0.73 0.02 0.09 -0.04 3.20 2.54 1dhkA1 HIS 299 HD2 -0.75 0.06 -0.23 -0.04 6.97 6.00 1dhkA1 HIS 299 HE1 0.02 0.03 -0.06 -0.04 7.75 7.70 1dhkA1 ASP 300 H -0.84 -0.02 -0.35 -0.55 8.40 6.63 1dhkA1 ASP 300 HA -0.56 0.22 0.57 -0.75 4.63 4.11 1dhkA1 ASP 300 HB2 -0.53 0.02 -0.00 -0.04 2.71 2.16 1dhkA1 ASP 300 HB3 -0.24 -0.10 0.04 -0.04 2.70 2.36 1dhkA1 ASN 301 H -0.06 -0.02 -0.07 -0.55 8.53 7.84 1dhkA1 ASN 301 HD21 0.41 0.05 -0.08 -0.04 7.03 7.36 1dhkA1 ASN 301 HD22 0.44 0.02 -0.03 -0.04 7.74 8.13 1dhkA1 ASN 301 HA 0.06 0.25 0.47 -0.75 4.76 4.79 1dhkA1 ASN 301 HB2 0.24 0.08 0.11 -0.04 2.88 3.27 1dhkA1 ASN 301 HB3 0.17 -0.03 0.04 -0.04 2.79 2.93 1dhkA1 GLN 302 H -0.02 0.25 -0.59 -0.55 8.47 7.56 1dhkA1 GLN 302 HE21 0.19 -0.09 -0.13 -0.04 6.97 6.90 1dhkA1 GLN 302 HE22 0.17 -0.03 -0.12 -0.04 7.69 7.68 1dhkA1 GLN 302 HA 0.24 0.10 0.39 -0.75 4.36 4.34 1dhkA1 GLN 302 HB2 0.21 -0.13 0.02 -0.04 2.15 2.21 1dhkA1 GLN 302 HB3 0.11 -0.01 -0.06 -0.04 2.02 2.03 1dhkA1 GLN 302 HG2 -0.10 0.18 -0.10 -0.04 2.40 2.34 1dhkA1 GLN 302 HG3 0.21 0.02 -0.32 -0.04 2.39 2.26 1dhkA1 ARG 303 H -0.05 0.28 -0.44 -0.55 8.46 7.70 1dhkA1 ARG 303 HA 0.22 0.07 0.73 -0.75 4.34 4.61 1dhkA1 ARG 303 HB2 -0.10 0.19 0.10 -0.04 1.90 2.05 1dhkA1 ARG 303 HB3 -0.07 -0.15 0.14 -0.04 1.80 1.67 1dhkA1 ARG 303 HG2 -0.78 -0.05 -0.02 -0.04 1.67 0.78 1dhkA1 ARG 303 HG3 -0.31 -0.07 -0.12 -0.04 1.67 1.13 1dhkA1 ARG 303 HD2 -0.67 0.07 0.12 -0.04 3.22 2.70 1dhkA1 ARG 303 HD3 -0.12 0.12 0.13 -0.04 3.22 3.31 1dhkA1 GLY 304 H 0.04 0.08 0.12 -0.55 8.43 8.12 1dhkA1 GLY 304 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.78 1dhkA1 GLY 304 HA3 -0.13 0.18 0.35 -0.51 4.01 3.90 1dhkA1 HIS 305 H -0.08 0.12 -0.28 -0.55 8.41 7.62 1dhkA1 HIS 305 HA 0.09 0.29 0.81 -0.75 4.63 5.06 1dhkA1 HIS 305 HB2 0.06 0.02 -0.07 -0.04 3.26 3.23 1dhkA1 HIS 305 HB3 0.09 -0.01 0.06 -0.04 3.20 3.29 1dhkA1 HIS 305 HD2 0.12 -0.02 -0.23 -0.04 6.97 6.79 1dhkA1 HIS 305 HE1 0.08 -0.09 -0.06 -0.04 7.75 7.65 1dhkA1 GLY 306 H 0.06 0.05 -0.21 -0.55 8.43 7.78 1dhkA1 GLY 306 HA2 -0.00 0.11 0.30 -0.51 4.01 3.90 1dhkA1 GLY 306 HA3 0.09 -0.03 0.25 -0.51 4.01 3.81 1dhkA1 ALA 307 H 0.21 0.06 -0.28 -0.55 8.40 7.85 1dhkA1 ALA 307 HA 0.02 0.11 0.53 -0.75 4.34 4.25 1dhkA1 ALA 307 HB3 0.09 0.03 0.09 -0.04 1.41 1.58 1dhkA1 GLY 308 H 0.12 0.32 -0.56 -0.55 8.43 7.76 1dhkA1 GLY 308 HA2 0.13 0.07 0.30 -0.51 4.01 4.00 1dhkA1 GLY 308 HA3 0.07 0.09 0.45 -0.51 4.01 4.11 1dhkA1 GLY 309 H 0.13 0.17 0.12 -0.55 8.43 8.30 1dhkA1 GLY 309 HA2 -0.12 0.01 0.32 -0.51 4.01 3.71 1dhkA1 GLY 309 HA3 0.01 0.13 0.42 -0.51 4.01 4.07 1dhkA1 ALA 310 H 0.20 0.05 -0.57 -0.55 8.40 7.53 1dhkA1 ALA 310 HA 0.13 0.14 0.78 -0.75 4.34 4.63 1dhkA1 ALA 310 HB3 -0.22 0.01 -0.03 -0.04 1.41 1.13 1dhkA1 SER 311 H 0.11 0.14 0.12 -0.55 8.46 8.28 1dhkA1 SER 311 HA -0.39 0.18 0.43 -0.75 4.49 3.95 1dhkA1 SER 311 HB2 -0.14 -0.03 -0.23 -0.04 3.95 3.51 1dhkA1 SER 311 HB3 0.18 0.01 -0.01 -0.04 3.93 4.06 1dhkA1 ILE 312 H -0.13 -0.05 -0.19 -0.55 8.25 7.33 1dhkA1 ILE 312 HA -0.01 0.07 0.32 -0.75 4.18 3.81 1dhkA1 ILE 312 HB -0.26 0.01 -0.04 -0.04 1.89 1.56 1dhkA1 ILE 312 HG12 -0.05 -0.11 0.04 -0.04 1.49 1.32 1dhkA1 ILE 312 HG13 0.11 0.05 -0.00 -0.04 1.21 1.33 1dhkA1 ILE 312 HG23 0.16 0.04 -0.26 -0.04 0.93 0.84 1dhkA1 ILE 312 HD13 0.10 0.01 -0.09 -0.04 0.88 0.86 1dhkA1 LEU 313 H 0.05 0.16 0.17 -0.55 8.37 8.20 1dhkA1 LEU 313 HA 0.04 0.15 0.74 -0.75 4.35 4.53 1dhkA1 LEU 313 HB2 0.14 -0.03 0.06 -0.04 1.64 1.77 1dhkA1 LEU 313 HB3 0.25 -0.05 -0.10 -0.04 1.64 1.70 1dhkA1 LEU 313 HG -0.11 0.22 -0.04 -0.04 1.64 1.68 1dhkA1 LEU 313 HD13 -0.09 0.01 -0.11 -0.04 0.93 0.70 1dhkA1 LEU 313 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 1dhkA1 THR 314 H 0.02 0.22 0.13 -0.55 8.28 8.11 1dhkA1 THR 314 HA -0.40 0.20 0.71 -0.75 4.39 4.14 1dhkA1 THR 314 HB -0.13 -0.09 0.08 -0.04 4.32 4.14 1dhkA1 THR 314 HG23 0.18 0.10 -0.33 -0.04 1.22 1.13 1dhkA1 PHE 315 H -0.38 0.19 0.06 -0.55 8.34 7.66 1dhkA1 PHE 315 HA -0.18 0.11 0.20 -0.75 4.62 3.99 1dhkA1 PHE 315 HB2 -0.01 0.07 0.04 -0.04 3.15 3.20 1dhkA1 PHE 315 HB3 -0.41 -0.02 0.05 -0.04 3.06 2.64 1dhkA1 PHE 315 HD2 -0.39 0.00 -0.14 -0.04 7.28 6.71 1dhkA1 PHE 315 HE2 -0.89 0.05 -0.07 -0.04 7.38 6.42 1dhkA1 PHE 315 HZ -1.17 0.03 -0.01 -0.04 7.32 6.14 1dhkA1 TRP 316 H -0.73 0.01 -0.58 -0.55 7.97 6.13 1dhkA1 TRP 316 HE1 -0.87 0.05 -0.03 -0.04 10.20 9.31 1dhkA1 TRP 316 HA -0.28 0.09 0.39 -0.75 4.62 4.07 1dhkA1 TRP 316 HB2 -0.31 0.01 -0.05 -0.04 3.23 2.85 1dhkA1 TRP 316 HB3 -0.24 0.06 0.01 -0.04 3.23 3.02 1dhkA1 TRP 316 HD1 -0.46 0.06 -0.03 -0.04 7.22 6.74 1dhkA1 TRP 316 HE3 -0.21 0.03 0.05 -0.04 7.59 7.42 1dhkA1 TRP 316 HZ2 -2.36 -0.03 0.04 -0.04 7.44 5.05 1dhkA1 TRP 316 HZ3 -0.16 0.02 0.03 -0.04 7.13 6.98 1dhkA1 TRP 316 HH2 -0.49 0.24 0.13 -0.04 7.19 7.03 1dhkA1 ASP 317 H 0.04 0.44 -0.37 -0.55 8.40 7.97 1dhkA1 ASP 317 HA 0.10 0.19 0.78 -0.75 4.63 4.94 1dhkA1 ASP 317 HB2 0.08 -0.03 0.19 -0.04 2.71 2.91 1dhkA1 ASP 317 HB3 0.06 -0.02 0.16 -0.04 2.70 2.85 1dhkA1 ALA 318 H 0.14 0.34 -0.33 -0.55 8.40 8.01 1dhkA1 ALA 318 HA 0.43 -0.00 0.27 -0.75 4.34 4.28 1dhkA1 ALA 318 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 1dhkA1 ARG 319 H 0.08 0.12 -0.13 -0.55 8.46 7.98 1dhkA1 ARG 319 HA 0.10 0.12 0.45 -0.75 4.34 4.25 1dhkA1 ARG 319 HB2 0.04 -0.03 0.14 -0.04 1.90 2.02 1dhkA1 ARG 319 HB3 0.05 -0.02 0.08 -0.04 1.80 1.87 1dhkA1 ARG 319 HG2 0.07 -0.06 -0.00 -0.04 1.67 1.64 1dhkA1 ARG 319 HG3 0.06 0.20 0.21 -0.04 1.67 2.10 1dhkA1 ARG 319 HD2 0.03 0.24 0.09 -0.04 3.22 3.54 1dhkA1 ARG 319 HD3 0.03 -0.12 0.06 -0.04 3.22 3.14 1dhkA1 LEU 320 H 0.08 0.11 -0.08 -0.55 8.37 7.94 1dhkA1 LEU 320 HA -0.00 0.12 0.47 -0.75 4.35 4.18 1dhkA1 LEU 320 HB2 0.02 -0.01 0.11 -0.04 1.64 1.72 1dhkA1 LEU 320 HB3 -0.04 0.01 -0.06 -0.04 1.64 1.51 1dhkA1 LEU 320 HG -0.10 0.11 -0.04 -0.04 1.64 1.57 1dhkA1 LEU 320 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.84 1dhkA1 LEU 320 HD23 -0.07 0.01 0.00 -0.04 0.89 0.78 1dhkA1 TYR 321 H 0.24 0.55 -0.26 -0.55 8.29 8.27 1dhkA1 TYR 321 HA 0.05 -0.00 0.30 -0.75 4.56 4.15 1dhkA1 TYR 321 HB2 0.14 0.16 -0.19 -0.04 3.06 3.12 1dhkA1 TYR 321 HB3 0.27 0.09 -0.08 -0.04 2.98 3.22 1dhkA1 TYR 321 HD2 0.21 0.05 -0.33 -0.04 7.15 7.04 1dhkA1 TYR 321 HE2 -0.04 0.04 -0.10 -0.04 6.85 6.71 1dhkA1 LYS 322 H 0.29 0.65 -0.12 -0.55 8.42 8.69 1dhkA1 LYS 322 HA 0.15 -0.02 0.33 -0.75 4.32 4.02 1dhkA1 LYS 322 HB2 0.27 0.20 0.15 -0.04 1.87 2.45 1dhkA1 LYS 322 HB3 0.40 -0.02 -0.05 -0.04 1.79 2.09 1dhkA1 LYS 322 HG2 0.53 -0.08 -0.03 -0.04 1.46 1.85 1dhkA1 LYS 322 HG3 0.58 0.05 0.04 -0.04 1.46 2.09 1dhkA1 LYS 322 HD2 0.19 -0.01 -0.02 -0.04 1.69 1.81 1dhkA1 LYS 322 HD3 0.08 -0.08 -0.02 -0.04 1.68 1.62 1dhkA1 LYS 322 HE2 0.03 -0.04 -0.22 -0.04 2.99 2.72 1dhkA1 LYS 322 HE3 0.14 0.11 -0.01 -0.04 2.99 3.20 1dhkA1 VAL 323 H 0.01 0.38 -0.34 -0.55 8.24 7.73 1dhkA1 VAL 323 HA -0.83 0.04 0.36 -0.75 4.13 2.95 1dhkA1 VAL 323 HB -0.14 0.14 0.14 -0.04 2.12 2.22 1dhkA1 VAL 323 HG13 -0.24 -0.01 -0.16 -0.04 0.97 0.53 1dhkA1 VAL 323 HG23 -0.03 0.05 -0.01 -0.04 0.95 0.92 1dhkA1 ALA 324 H -0.13 0.51 -0.16 -0.55 8.40 8.08 1dhkA1 ALA 324 HA -0.23 0.04 0.37 -0.75 4.34 3.76 1dhkA1 ALA 324 HB3 -0.13 0.01 0.04 -0.04 1.41 1.30 1dhkA1 VAL 325 H -0.19 0.67 -0.12 -0.55 8.24 8.05 1dhkA1 VAL 325 HA -0.07 -0.02 0.39 -0.75 4.13 3.68 1dhkA1 VAL 325 HB -0.14 0.09 0.04 -0.04 2.12 2.06 1dhkA1 VAL 325 HG13 -0.04 -0.00 -0.11 -0.04 0.97 0.77 1dhkA1 VAL 325 HG23 -0.65 0.01 -0.01 -0.04 0.95 0.26 1dhkA1 GLY 326 H -0.06 0.46 -0.39 -0.55 8.43 7.90 1dhkA1 GLY 326 HA2 0.06 0.04 0.31 -0.51 4.01 3.92 1dhkA1 GLY 326 HA3 0.02 0.07 0.22 -0.51 4.01 3.81 1dhkA1 PHE 327 H 0.07 0.52 -0.22 -0.55 8.34 8.15 1dhkA1 PHE 327 HA 0.24 0.03 0.32 -0.75 4.62 4.46 1dhkA1 PHE 327 HB2 -0.66 0.01 0.04 -0.04 3.15 2.50 1dhkA1 PHE 327 HB3 -0.33 0.07 0.10 -0.04 3.06 2.85 1dhkA1 PHE 327 HD2 -0.47 0.00 -0.19 -0.04 7.28 6.58 1dhkA1 PHE 327 HE2 -0.86 -0.03 -0.11 -0.04 7.38 6.34 1dhkA1 PHE 327 HZ -0.49 0.07 -0.04 -0.04 7.32 6.82 1dhkA1 MET 328 H 0.15 0.49 -0.23 -0.55 8.47 8.33 1dhkA1 MET 328 HA 0.34 -0.01 0.30 -0.75 4.52 4.40 1dhkA1 MET 328 HB2 0.32 -0.07 0.01 -0.04 2.15 2.36 1dhkA1 MET 328 HB3 0.10 0.08 0.10 -0.04 2.03 2.26 1dhkA1 MET 328 HG2 0.04 0.15 -0.41 -0.04 2.63 2.37 1dhkA1 MET 328 HG3 0.10 -0.03 -0.14 -0.04 2.56 2.45 1dhkA1 MET 328 HE3 -0.01 0.02 -0.09 -0.04 2.10 1.97 1dhkA1 LEU 329 H 0.05 0.52 -0.23 -0.55 8.37 8.17 1dhkA1 LEU 329 HA 0.01 0.04 0.25 -0.75 4.35 3.90 1dhkA1 LEU 329 HB2 0.01 0.11 0.06 -0.04 1.64 1.78 1dhkA1 LEU 329 HB3 0.01 0.08 -0.15 -0.04 1.64 1.54 1dhkA1 LEU 329 HG -0.02 0.05 -0.30 -0.04 1.64 1.32 1dhkA1 LEU 329 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.66 1dhkA1 LEU 329 HD23 0.01 -0.03 -0.15 -0.04 0.89 0.69 1dhkA1 ALA 330 H 0.02 0.25 -0.55 -0.55 8.40 7.58 1dhkA1 ALA 330 HA 0.20 0.08 0.52 -0.75 4.34 4.38 1dhkA1 ALA 330 HB3 -0.15 -0.04 -0.03 -0.04 1.41 1.15 1dhkA1 HIS 331 H 0.12 0.40 -0.14 -0.55 8.41 8.24 1dhkA1 HIS 331 HA 0.15 0.05 0.45 -0.75 4.63 4.53 1dhkA1 HIS 331 HB2 -0.52 0.05 0.05 -0.04 3.26 2.80 1dhkA1 HIS 331 HB3 0.12 0.02 0.04 -0.04 3.20 3.34 1dhkA1 HIS 331 HD2 -0.56 0.00 -0.03 -0.04 6.97 6.33 1dhkA1 HIS 331 HE1 -0.05 -0.01 -0.04 -0.04 7.75 7.60 1dhkA1 PRO 332 HA 0.05 0.22 0.30 -0.51 4.44 4.49 1dhkA1 PRO 332 HB2 -0.00 -0.07 0.05 -0.04 2.28 2.22 1dhkA1 PRO 332 HB3 0.02 0.15 0.10 -0.04 2.02 2.25 1dhkA1 PRO 332 HG2 -0.28 -0.06 0.06 -0.04 2.03 1.70 1dhkA1 PRO 332 HG3 -0.09 -0.06 0.13 -0.04 2.03 1.96 1dhkA1 PRO 332 HD2 -1.27 0.01 0.20 -0.04 3.68 2.58 1dhkA1 PRO 332 HD3 -0.04 0.24 0.19 -0.04 3.65 4.00 1dhkA1 TYR 333 H 0.64 0.03 -0.43 -0.55 8.29 7.97 1dhkA1 TYR 333 HA 0.08 -0.07 0.46 -0.75 4.56 4.28 1dhkA1 TYR 333 HB2 0.23 -0.02 0.04 -0.04 3.06 3.28 1dhkA1 TYR 333 HB3 0.33 0.04 -0.00 -0.04 2.98 3.30 1dhkA1 TYR 333 HD2 0.10 0.01 -0.09 -0.04 7.15 7.13 1dhkA1 TYR 333 HE2 -0.02 0.01 -0.11 -0.04 6.85 6.69 1dhkA1 GLY 334 H -0.49 -0.06 0.22 -0.55 8.43 7.54 1dhkA1 GLY 334 HA2 -0.37 0.22 0.43 -0.51 4.01 3.79 1dhkA1 GLY 334 HA3 -0.41 -0.10 0.28 -0.51 4.01 3.27 1dhkA1 PHE 335 H -0.03 0.46 0.26 -0.55 8.34 8.49 1dhkA1 PHE 335 HA -0.13 0.23 0.86 -0.75 4.62 4.84 1dhkA1 PHE 335 HB2 -0.11 0.04 0.09 -0.04 3.15 3.13 1dhkA1 PHE 335 HB3 -0.10 -0.10 0.17 -0.04 3.06 2.99 1dhkA1 PHE 335 HD2 -0.18 -0.06 -0.12 -0.04 7.28 6.88 1dhkA1 PHE 335 HE2 -0.23 -0.04 -0.15 -0.04 7.38 6.92 1dhkA1 PHE 335 HZ -0.19 -0.03 -0.37 -0.04 7.32 6.69 1dhkA1 THR 336 H -0.74 0.36 0.15 -0.55 8.28 7.50 1dhkA1 THR 336 HA -0.21 0.11 0.66 -0.75 4.39 4.20 1dhkA1 THR 336 HB -0.16 -0.09 -0.17 -0.04 4.32 3.85 1dhkA1 THR 336 HG23 -0.13 0.03 -0.25 -0.04 1.22 0.83 1dhkA1 ARG 337 H -0.07 0.52 0.31 -0.55 8.46 8.67 1dhkA1 ARG 337 HA -0.07 0.26 1.01 -0.75 4.34 4.78 1dhkA1 ARG 337 HB2 -0.11 0.02 -0.14 -0.04 1.90 1.63 1dhkA1 ARG 337 HB3 -0.01 -0.02 0.04 -0.04 1.80 1.77 1dhkA1 ARG 337 HG2 0.00 -0.03 -0.38 -0.04 1.67 1.22 1dhkA1 ARG 337 HG3 -0.02 0.03 -0.25 -0.04 1.67 1.39 1dhkA1 ARG 337 HD2 -0.07 -0.07 -0.19 -0.04 3.22 2.85 1dhkA1 ARG 337 HD3 -0.16 0.05 -0.20 -0.04 3.22 2.86 1dhkA1 VAL 338 H 0.03 0.86 0.39 -0.55 8.24 8.96 1dhkA1 VAL 338 HA 0.06 0.06 0.81 -0.75 4.13 4.30 1dhkA1 VAL 338 HB 0.15 0.01 0.09 -0.04 2.12 2.33 1dhkA1 VAL 338 HG13 0.13 0.01 -0.14 -0.04 0.97 0.93 1dhkA1 VAL 338 HG23 0.04 0.04 -0.12 -0.04 0.95 0.87 1dhkA1 MET 339 H 0.12 0.13 0.16 -0.55 8.47 8.33 1dhkA1 MET 339 HA 0.09 0.11 0.77 -0.75 4.52 4.74 1dhkA1 MET 339 HB2 0.14 0.17 0.00 -0.04 2.15 2.42 1dhkA1 MET 339 HB3 0.20 -0.04 0.06 -0.04 2.03 2.21 1dhkA1 MET 339 HG2 0.10 -0.02 -0.24 -0.04 2.63 2.43 1dhkA1 MET 339 HG3 0.05 -0.06 -0.30 -0.04 2.56 2.21 1dhkA1 MET 339 HE3 -0.19 0.04 -0.17 -0.04 2.10 1.74 1dhkA1 SER 340 H 0.00 0.39 0.20 -0.55 8.46 8.50 1dhkA1 SER 340 HA 0.00 -0.12 0.70 -0.75 4.49 4.32 1dhkA1 SER 340 HB2 -0.14 0.05 -0.19 -0.04 3.95 3.63 1dhkA1 SER 340 HB3 -0.20 0.13 0.16 -0.04 3.93 3.98 1dhkA1 SER 341 H -0.06 -0.01 0.09 -0.55 8.46 7.93 1dhkA1 SER 341 HA 0.21 0.32 0.98 -0.75 4.49 5.25 1dhkA1 SER 341 HB2 -0.52 0.02 -0.09 -0.04 3.95 3.32 1dhkA1 SER 341 HB3 -0.01 0.12 0.11 -0.04 3.93 4.10 1dhkA1 TYR 342 H -0.20 0.28 0.21 -0.55 8.29 8.03 1dhkA1 TYR 342 HA -0.09 0.03 1.03 -0.75 4.56 4.78 1dhkA1 TYR 342 HB2 -0.53 0.19 0.10 -0.04 3.06 2.78 1dhkA1 TYR 342 HB3 -0.42 -0.00 0.03 -0.04 2.98 2.54 1dhkA1 TYR 342 HD2 0.09 0.12 -0.27 -0.04 7.15 7.06 1dhkA1 TYR 342 HE2 -0.32 0.02 -0.22 -0.04 6.85 6.29 1dhkA1 ARG 343 H -0.06 0.69 0.27 -0.55 8.46 8.80 1dhkA1 ARG 343 HA 0.05 0.08 0.86 -0.75 4.34 4.58 1dhkA1 ARG 343 HB2 -0.13 0.04 0.06 -0.04 1.90 1.82 1dhkA1 ARG 343 HB3 -0.32 -0.06 -0.00 -0.04 1.80 1.37 1dhkA1 ARG 343 HG2 -0.09 0.11 0.04 -0.04 1.67 1.69 1dhkA1 ARG 343 HG3 -0.02 -0.00 -0.05 -0.04 1.67 1.56 1dhkA1 ARG 343 HD2 -0.02 -0.03 -0.06 -0.04 3.22 3.07 1dhkA1 ARG 343 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.12 1dhkA1 TRP 344 H 0.05 0.14 0.17 -0.55 7.97 7.78 1dhkA1 TRP 344 HE1 -0.04 -0.18 -0.20 -0.04 10.20 9.74 1dhkA1 TRP 344 HA 0.09 0.21 0.73 -0.75 4.62 4.89 1dhkA1 TRP 344 HB2 0.02 -0.02 0.08 -0.04 3.23 3.26 1dhkA1 TRP 344 HB3 0.20 0.15 -0.16 -0.04 3.23 3.37 1dhkA1 TRP 344 HD1 -0.04 0.08 -0.29 -0.04 7.22 6.92 1dhkA1 TRP 344 HE3 0.11 0.15 -0.07 -0.04 7.59 7.74 1dhkA1 TRP 344 HZ2 0.15 -0.12 -0.02 -0.04 7.44 7.42 1dhkA1 TRP 344 HZ3 0.26 -0.02 0.00 -0.04 7.13 7.34 1dhkA1 TRP 344 HH2 0.39 0.06 -0.14 -0.04 7.19 7.47 1dhkA1 ALA 345 H 0.20 0.18 0.09 -0.55 8.40 8.34 1dhkA1 ALA 345 HA 0.01 0.10 0.62 -0.75 4.34 4.31 1dhkA1 ALA 345 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 1dhkA1 ARG 346 H -0.21 0.25 0.15 -0.55 8.46 8.09 1dhkA1 ARG 346 HA -0.18 0.01 0.64 -0.75 4.34 4.06 1dhkA1 ARG 346 HB2 -0.56 0.05 0.22 -0.04 1.90 1.57 1dhkA1 ARG 346 HB3 -0.52 -0.00 0.07 -0.04 1.80 1.31 1dhkA1 ARG 346 HG2 -0.43 -0.10 -0.01 -0.04 1.67 1.09 1dhkA1 ARG 346 HG3 -1.16 0.08 -0.04 -0.04 1.67 0.51 1dhkA1 ARG 346 HD2 -1.93 0.05 0.03 -0.04 3.22 1.33 1dhkA1 ARG 346 HD3 -0.73 0.02 0.01 -0.04 3.22 2.48 1dhkA1 ASN 347 H -0.13 0.22 0.15 -0.55 8.53 8.23 1dhkA1 ASN 347 HD21 0.03 0.01 -0.08 -0.04 7.03 6.94 1dhkA1 ASN 347 HD22 0.04 0.01 -0.05 -0.04 7.74 7.70 1dhkA1 ASN 347 HA -0.08 0.20 0.92 -0.75 4.76 5.05 1dhkA1 ASN 347 HB2 0.00 -0.03 0.06 -0.04 2.88 2.87 1dhkA1 ASN 347 HB3 0.03 0.09 -0.02 -0.04 2.79 2.84 1dhkA1 PHE 348 H 0.17 0.21 0.11 -0.55 8.34 8.27 1dhkA1 PHE 348 HA 0.04 0.27 0.83 -0.75 4.62 5.00 1dhkA1 PHE 348 HB2 0.01 0.04 -0.01 -0.04 3.15 3.14 1dhkA1 PHE 348 HB3 0.01 -0.13 -0.20 -0.04 3.06 2.70 1dhkA1 PHE 348 HD2 -0.01 -0.02 -0.37 -0.04 7.28 6.85 1dhkA1 PHE 348 HE2 -0.05 -0.01 -0.24 -0.04 7.38 7.04 1dhkA1 PHE 348 HZ -0.09 0.17 -0.17 -0.04 7.32 7.19 1dhkA1 VAL 349 H 0.18 0.69 0.16 -0.55 8.24 8.72 1dhkA1 VAL 349 HA 0.10 0.13 0.80 -0.75 4.13 4.41 1dhkA1 VAL 349 HB 0.10 0.04 0.14 -0.04 2.12 2.35 1dhkA1 VAL 349 HG13 0.07 0.01 -0.04 -0.04 0.97 0.96 1dhkA1 VAL 349 HG23 0.09 -0.00 -0.17 -0.04 0.95 0.82 1dhkA1 ASN 350 H 0.08 0.19 0.05 -0.55 8.53 8.30 1dhkA1 ASN 350 HD21 0.03 0.01 -0.02 -0.04 7.03 7.01 1dhkA1 ASN 350 HD22 0.04 0.03 -0.06 -0.04 7.74 7.71 1dhkA1 ASN 350 HA 0.04 0.05 0.32 -0.75 4.76 4.41 1dhkA1 ASN 350 HB2 0.06 0.13 -0.26 -0.04 2.88 2.76 1dhkA1 ASN 350 HB3 0.04 0.04 0.19 -0.04 2.79 3.02 1dhkA1 GLY 351 H 0.09 0.00 -0.26 -0.55 8.43 7.71 1dhkA1 GLY 351 HA2 -0.03 -0.00 0.21 -0.51 4.01 3.68 1dhkA1 GLY 351 HA3 0.03 0.19 0.55 -0.51 4.01 4.26 1dhkA1 GLU 352 H 0.21 0.21 -0.30 -0.55 8.60 8.17 1dhkA1 GLU 352 HA 0.23 0.12 0.83 -0.75 4.29 4.72 1dhkA1 GLU 352 HB2 0.11 0.06 -0.01 -0.04 2.09 2.21 1dhkA1 GLU 352 HB3 0.10 0.02 0.03 -0.04 1.99 2.10 1dhkA1 GLU 352 HG2 0.09 0.06 -0.13 -0.04 2.34 2.32 1dhkA1 GLU 352 HG3 0.09 0.02 -0.50 -0.04 2.34 1.90 1dhkA1 ASP 353 H 0.10 0.12 0.09 -0.55 8.40 8.16 1dhkA1 ASP 353 HA -0.34 0.25 0.57 -0.75 4.63 4.36 1dhkA1 ASP 353 HB2 -0.45 0.01 0.02 -0.04 2.71 2.26 1dhkA1 ASP 353 HB3 -0.05 -0.03 0.10 -0.04 2.70 2.69 1dhkA1 VAL 354 H -0.03 0.63 0.38 -0.55 8.24 8.67 1dhkA1 VAL 354 HA 0.17 0.22 0.89 -0.75 4.13 4.66 1dhkA1 VAL 354 HB 0.24 -0.01 0.16 -0.04 2.12 2.47 1dhkA1 VAL 354 HG13 0.11 0.03 -0.04 -0.04 0.97 1.03 1dhkA1 VAL 354 HG23 0.10 0.08 -0.03 -0.04 0.95 1.06 1dhkA1 ASN 355 H 0.03 0.06 -0.01 -0.55 8.53 8.07 1dhkA1 ASN 355 HD21 0.04 -0.03 0.02 -0.04 7.03 7.02 1dhkA1 ASN 355 HD22 0.04 0.57 0.20 -0.04 7.74 8.51 1dhkA1 ASN 355 HA -0.50 0.25 1.05 -0.75 4.76 4.82 1dhkA1 ASN 355 HB2 0.16 0.07 0.24 -0.04 2.88 3.31 1dhkA1 ASN 355 HB3 -0.06 -0.02 0.25 -0.04 2.79 2.92 1dhkA1 ASP 356 H 0.07 0.21 -0.31 -0.55 8.40 7.82 1dhkA1 ASP 356 HA -0.27 0.11 0.41 -0.75 4.63 4.13 1dhkA1 ASP 356 HB2 0.18 0.07 -0.01 -0.04 2.71 2.90 1dhkA1 ASP 356 HB3 0.14 0.07 0.06 -0.04 2.70 2.93 1dhkA1 TRP 357 H -0.08 0.02 -0.48 -0.55 7.97 6.88 1dhkA1 TRP 357 HE1 0.07 0.14 0.14 -0.04 10.20 10.52 1dhkA1 TRP 357 HA 0.42 0.13 0.63 -0.75 4.62 5.04 1dhkA1 TRP 357 HB2 0.17 -0.03 -0.02 -0.04 3.23 3.32 1dhkA1 TRP 357 HB3 0.37 0.01 -0.02 -0.04 3.23 3.56 1dhkA1 TRP 357 HD1 0.13 -0.02 0.01 -0.04 7.22 7.30 1dhkA1 TRP 357 HE3 -0.12 -0.06 -0.60 -0.04 7.59 6.77 1dhkA1 TRP 357 HZ2 0.04 0.02 0.01 -0.04 7.44 7.47 1dhkA1 TRP 357 HZ3 -0.07 0.35 -0.20 -0.04 7.13 7.18 1dhkA1 TRP 357 HH2 -0.00 0.03 0.00 -0.04 7.19 7.18 1dhkA1 ILE 358 H -0.93 0.06 -0.27 -0.55 8.25 6.56 1dhkA1 ILE 358 HA -0.76 -0.02 0.30 -0.75 4.18 2.94 1dhkA1 ILE 358 HB -0.37 0.08 0.12 -0.04 1.89 1.68 1dhkA1 ILE 358 HG12 -1.78 0.02 0.06 -0.04 1.49 -0.26 1dhkA1 ILE 358 HG13 -1.53 -0.12 0.13 -0.04 1.21 -0.35 1dhkA1 ILE 358 HG23 -0.10 0.03 -0.10 -0.04 0.93 0.72 1dhkA1 ILE 358 HD13 -0.22 -0.01 0.08 -0.04 0.88 0.70 1dhkA1 GLY 359 H -0.00 0.11 0.12 -0.55 8.43 8.12 1dhkA1 GLY 359 HA2 0.18 -0.02 0.61 -0.51 4.01 4.27 1dhkA1 GLY 359 HA3 -0.02 0.25 0.38 -0.51 4.01 4.11 1dhkA1 PRO 360 HA -2.00 0.05 0.33 -0.51 4.44 2.31 1dhkA1 PRO 360 HB2 -0.29 0.13 0.06 -0.04 2.28 2.14 1dhkA1 PRO 360 HB3 -0.40 -0.00 0.12 -0.04 2.02 1.70 1dhkA1 PRO 360 HG2 -0.19 0.01 -0.01 -0.04 2.03 1.81 1dhkA1 PRO 360 HG3 -0.12 0.03 0.09 -0.04 2.03 1.98 1dhkA1 PRO 360 HD2 -0.12 0.14 0.18 -0.04 3.68 3.84 1dhkA1 PRO 360 HD3 -0.18 0.06 0.16 -0.04 3.65 3.64 1dhkA1 PRO 361 HA -0.34 -0.00 0.49 -0.51 4.44 4.08 1dhkA1 PRO 361 HB2 -0.61 -0.04 0.13 -0.04 2.28 1.72 1dhkA1 PRO 361 HB3 -0.44 0.03 0.13 -0.04 2.02 1.70 1dhkA1 PRO 361 HG2 -1.67 0.06 0.02 -0.04 2.03 0.40 1dhkA1 PRO 361 HG3 -0.66 0.05 0.11 -0.04 2.03 1.49 1dhkA1 PRO 361 HD2 -2.10 0.10 0.17 -0.04 3.68 1.80 1dhkA1 PRO 361 HD3 -1.50 0.08 0.15 -0.04 3.65 2.34 1dhkA1 ASN 362 H -0.16 0.17 0.22 -0.55 8.53 8.21 1dhkA1 ASN 362 HD21 -0.06 -0.07 -0.06 -0.04 7.03 6.80 1dhkA1 ASN 362 HD22 -0.15 0.52 -0.07 -0.04 7.74 8.00 1dhkA1 ASN 362 HA -0.08 0.16 0.68 -0.75 4.76 4.77 1dhkA1 ASN 362 HB2 -0.07 -0.12 -0.55 -0.04 2.88 2.10 1dhkA1 ASN 362 HB3 -0.12 0.23 -0.64 -0.04 2.79 2.21 1dhkA1 ASN 363 H -0.04 0.82 0.08 -0.55 8.53 8.84 1dhkA1 ASN 363 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 1dhkA1 ASN 363 HD22 -0.02 -0.01 0.09 -0.04 7.74 7.76 1dhkA1 ASN 363 HA -0.03 0.12 0.85 -0.75 4.76 4.95 1dhkA1 ASN 363 HB2 -0.03 0.10 0.17 -0.04 2.88 3.08 1dhkA1 ASN 363 HB3 -0.02 0.01 0.07 -0.04 2.79 2.81 1dhkA1 ASN 364 H -0.02 0.22 0.02 -0.55 8.53 8.20 1dhkA1 ASN 364 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 1dhkA1 ASN 364 HD22 -0.01 0.01 0.08 -0.04 7.74 7.78 1dhkA1 ASN 364 HA -0.01 0.05 0.30 -0.75 4.76 4.34 1dhkA1 ASN 364 HB2 -0.02 0.15 -0.03 -0.04 2.88 2.95 1dhkA1 ASN 364 HB3 -0.01 0.02 0.17 -0.04 2.79 2.92 1dhkA1 GLY 365 H -0.03 0.05 -0.40 -0.55 8.43 7.50 1dhkA1 GLY 365 HA2 -0.04 0.05 0.19 -0.51 4.01 3.70 1dhkA1 GLY 365 HA3 -0.03 0.17 0.52 -0.51 4.01 4.15 1dhkA1 VAL 366 H -0.04 0.44 -0.56 -0.55 8.24 7.53 1dhkA1 VAL 366 HA -0.05 0.12 0.76 -0.75 4.13 4.22 1dhkA1 VAL 366 HB -0.03 0.02 0.15 -0.04 2.12 2.22 1dhkA1 VAL 366 HG13 -0.03 0.03 -0.09 -0.04 0.97 0.84 1dhkA1 VAL 366 HG23 -0.03 0.02 -0.03 -0.04 0.95 0.87 1dhkA1 ILE 367 H -0.06 0.17 0.13 -0.55 8.25 7.94 1dhkA1 ILE 367 HA -0.05 0.20 0.41 -0.75 4.18 3.98 1dhkA1 ILE 367 HB -0.06 -0.04 0.10 -0.04 1.89 1.85 1dhkA1 ILE 367 HG12 -0.07 0.06 -0.03 -0.04 1.49 1.40 1dhkA1 ILE 367 HG13 -0.07 -0.03 0.07 -0.04 1.21 1.13 1dhkA1 ILE 367 HG23 0.14 0.08 -0.06 -0.04 0.93 1.04 1dhkA1 ILE 367 HD13 -0.08 0.05 -0.11 -0.04 0.88 0.70 1dhkA1 LYS 368 H -0.00 0.65 0.22 -0.55 8.42 8.73 1dhkA1 LYS 368 HA 0.01 0.00 0.49 -0.75 4.32 4.07 1dhkA1 LYS 368 HB2 0.03 0.07 -0.02 -0.04 1.87 1.91 1dhkA1 LYS 368 HB3 0.07 0.02 0.01 -0.04 1.79 1.85 1dhkA1 LYS 368 HG2 -0.02 -0.03 -0.08 -0.04 1.46 1.29 1dhkA1 LYS 368 HG3 -0.06 -0.07 -0.29 -0.04 1.46 1.01 1dhkA1 LYS 368 HD2 -0.15 0.01 -0.11 -0.04 1.69 1.40 1dhkA1 LYS 368 HD3 -0.05 -0.04 -0.03 -0.04 1.68 1.52 1dhkA1 LYS 368 HE2 -0.07 0.13 -0.21 -0.04 2.99 2.79 1dhkA1 LYS 368 HE3 -0.08 -0.03 -0.03 -0.04 2.99 2.80 1dhkA1 GLU 369 H 0.01 0.05 0.12 -0.55 8.60 8.23 1dhkA1 GLU 369 HA -0.15 0.07 0.46 -0.75 4.29 3.90 1dhkA1 GLU 369 HB2 -0.11 0.01 0.04 -0.04 2.09 1.98 1dhkA1 GLU 369 HB3 -0.06 0.02 0.07 -0.04 1.99 1.99 1dhkA1 GLU 369 HG2 -0.02 -0.04 0.00 -0.04 2.34 2.24 1dhkA1 GLU 369 HG3 -0.05 -0.02 -0.46 -0.04 2.34 1.78 1dhkA1 VAL 370 H -0.44 0.08 0.10 -0.55 8.24 7.44 1dhkA1 VAL 370 HA -0.45 0.17 0.66 -0.75 4.13 3.76 1dhkA1 VAL 370 HB -0.80 -0.03 0.13 -0.04 2.12 1.38 1dhkA1 VAL 370 HG13 -0.59 0.01 -0.19 -0.04 0.97 0.16 1dhkA1 VAL 370 HG23 -2.89 0.00 -0.03 -0.04 0.95 -2.00 1dhkA1 THR 371 H -0.01 0.22 0.04 -0.55 8.28 7.97 1dhkA1 THR 371 HA -0.06 0.18 0.79 -0.75 4.39 4.55 1dhkA1 THR 371 HB -0.01 0.07 -0.07 -0.04 4.32 4.27 1dhkA1 THR 371 HG23 -0.01 0.04 -0.17 -0.04 1.22 1.04 1dhkA1 ILE 372 H -0.03 0.19 0.10 -0.55 8.25 7.95 1dhkA1 ILE 372 HA -0.02 0.24 0.88 -0.75 4.18 4.54 1dhkA1 ILE 372 HB -0.01 -0.04 0.07 -0.04 1.89 1.87 1dhkA1 ILE 372 HG12 -0.04 -0.04 -0.13 -0.04 1.49 1.24 1dhkA1 ILE 372 HG13 -0.01 0.05 -0.10 -0.04 1.21 1.11 1dhkA1 ILE 372 HG23 -0.01 0.07 -0.17 -0.04 0.93 0.79 1dhkA1 ILE 372 HD13 -0.04 0.02 -0.32 -0.04 0.88 0.49 1dhkA1 ASN 373 H 0.00 0.85 0.20 -0.55 8.53 9.04 1dhkA1 ASN 373 HD21 0.02 0.00 -0.48 -0.04 7.03 6.54 1dhkA1 ASN 373 HD22 0.02 -0.03 -0.43 -0.04 7.74 7.26 1dhkA1 ASN 373 HA 0.00 0.11 0.60 -0.75 4.76 4.73 1dhkA1 ASN 373 HB2 0.01 -0.03 -0.07 -0.04 2.88 2.75 1dhkA1 ASN 373 HB3 0.01 -0.10 0.04 -0.04 2.79 2.70 1dhkA1 ALA 374 H 0.01 0.14 0.14 -0.55 8.40 8.14 1dhkA1 ALA 374 HA 0.01 0.16 0.34 -0.75 4.34 4.09 1dhkA1 ALA 374 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1dhkA1 ASP 375 H 0.01 -0.01 -0.35 -0.55 8.40 7.51 1dhkA1 ASP 375 HA 0.01 0.22 0.61 -0.75 4.63 4.72 1dhkA1 ASP 375 HB2 0.00 0.06 0.16 -0.04 2.71 2.90 1dhkA1 ASP 375 HB3 0.00 0.01 0.05 -0.04 2.70 2.72 1dhkA1 THR 376 H 0.01 0.34 -0.76 -0.55 8.28 7.33 1dhkA1 THR 376 HA 0.00 0.10 0.25 -0.75 4.39 3.99 1dhkA1 THR 376 HB 0.03 -0.01 0.15 -0.04 4.32 4.45 1dhkA1 THR 376 HG23 0.05 -0.00 -0.13 -0.04 1.22 1.10 1dhkA1 THR 377 H 0.02 -0.12 -0.60 -0.55 8.28 7.03 1dhkA1 THR 377 HA 0.05 0.21 0.65 -0.75 4.39 4.55 1dhkA1 THR 377 HB 0.08 0.03 0.10 -0.04 4.32 4.49 1dhkA1 THR 377 HG23 0.04 0.05 -0.08 -0.04 1.22 1.19 1dhkA1 CYS 378 H 0.08 0.19 0.10 -0.55 8.50 8.33 1dhkA1 CYS 378 HA 0.02 0.28 1.05 -0.75 4.58 5.19 1dhkA1 CYS 378 HB2 0.14 0.13 -0.08 -0.04 2.97 3.12 1dhkA1 CYS 378 HB3 0.11 0.02 0.06 -0.04 2.97 3.12 1dhkA1 GLY 379 H 0.05 0.65 0.29 -0.55 8.43 8.88 1dhkA1 GLY 379 HA2 0.04 0.18 0.83 -0.51 4.01 4.55 1dhkA1 GLY 379 HA3 0.04 -0.00 0.32 -0.51 4.01 3.86 1dhkA1 ASN 380 H 0.02 0.16 0.15 -0.55 8.53 8.30 1dhkA1 ASN 380 HD21 0.02 -0.07 -0.03 -0.04 7.03 6.90 1dhkA1 ASN 380 HD22 0.09 0.67 0.02 -0.04 7.74 8.48 1dhkA1 ASN 380 HA -0.04 0.03 0.33 -0.75 4.76 4.33 1dhkA1 ASN 380 HB2 0.26 0.10 -0.11 -0.04 2.88 3.09 1dhkA1 ASN 380 HB3 0.03 0.03 0.20 -0.04 2.79 3.01 1dhkA1 ASP 381 H -0.04 0.03 -0.36 -0.55 8.40 7.48 1dhkA1 ASP 381 HA -0.08 0.02 0.17 -0.75 4.63 3.99 1dhkA1 ASP 381 HB2 -0.31 0.25 -0.02 -0.04 2.71 2.59 1dhkA1 ASP 381 HB3 -0.16 0.03 0.24 -0.04 2.70 2.76 1dhkA1 TRP 382 H 0.05 0.37 -0.45 -0.55 7.97 7.40 1dhkA1 TRP 382 HE1 -0.27 0.14 -0.34 -0.04 10.20 9.70 1dhkA1 TRP 382 HA 0.05 0.07 0.76 -0.75 4.62 4.75 1dhkA1 TRP 382 HB2 -0.09 0.04 0.06 -0.04 3.23 3.19 1dhkA1 TRP 382 HB3 0.01 -0.06 0.01 -0.04 3.23 3.15 1dhkA1 TRP 382 HD1 -0.20 0.12 0.07 -0.04 7.22 7.17 1dhkA1 TRP 382 HE3 0.19 -0.03 -0.12 -0.04 7.59 7.59 1dhkA1 TRP 382 HZ2 -0.30 0.19 0.01 -0.04 7.44 7.30 1dhkA1 TRP 382 HZ3 0.21 0.19 -0.10 -0.04 7.13 7.39 1dhkA1 TRP 382 HH2 -0.22 0.17 -0.08 -0.04 7.19 7.02 1dhkA1 VAL 383 H 0.07 0.52 0.24 -0.55 8.24 8.52 1dhkA1 VAL 383 HA 0.03 0.22 0.63 -0.75 4.13 4.25 1dhkA1 VAL 383 HB -0.26 0.05 -0.04 -0.04 2.12 1.84 1dhkA1 VAL 383 HG13 -0.92 0.01 -0.35 -0.04 0.97 -0.33 1dhkA1 VAL 383 HG23 -0.31 -0.06 -0.16 -0.04 0.95 0.37 1dhkA1 CYS 384 H 0.19 0.22 -0.03 -0.55 8.50 8.34 1dhkA1 CYS 384 HA 0.24 -0.02 0.29 -0.75 4.58 4.34 1dhkA1 CYS 384 HB2 0.06 0.15 -0.19 -0.04 2.97 2.95 1dhkA1 CYS 384 HB3 -0.22 0.01 0.10 -0.04 2.97 2.83 1dhkA1 GLU 385 H -0.24 -0.01 -0.01 -0.55 8.60 7.80 1dhkA1 GLU 385 HA -2.10 0.12 0.29 -0.75 4.29 1.85 1dhkA1 GLU 385 HB2 -0.25 0.25 0.15 -0.04 2.09 2.21 1dhkA1 GLU 385 HB3 -0.59 0.04 0.04 -0.04 1.99 1.43 1dhkA1 GLU 385 HG2 -0.42 -0.00 -0.02 -0.04 2.34 1.85 1dhkA1 GLU 385 HG3 -1.18 0.05 -0.03 -0.04 2.34 1.15 1dhkA1 HIS 386 H 0.10 -0.02 -0.36 -0.55 8.41 7.59 1dhkA1 HIS 386 HA 0.14 0.09 0.26 -0.75 4.63 4.37 1dhkA1 HIS 386 HB2 0.02 0.11 -0.03 -0.04 3.26 3.32 1dhkA1 HIS 386 HB3 -0.02 -0.05 -0.08 -0.04 3.20 3.00 1dhkA1 HIS 386 HD2 -0.30 0.09 -0.22 -0.04 6.97 6.48 1dhkA1 HIS 386 HE1 0.15 -0.04 -0.09 -0.04 7.75 7.72 1dhkA1 ARG 387 H -0.37 0.40 -0.59 -0.55 8.46 7.34 1dhkA1 ARG 387 HA -0.01 0.20 0.75 -0.75 4.34 4.53 1dhkA1 ARG 387 HB2 -0.24 0.08 0.11 -0.04 1.90 1.80 1dhkA1 ARG 387 HB3 -0.14 0.14 0.10 -0.04 1.80 1.87 1dhkA1 ARG 387 HG2 -1.24 0.06 -0.04 -0.04 1.67 0.41 1dhkA1 ARG 387 HG3 -1.30 -0.17 -0.19 -0.04 1.67 -0.03 1dhkA1 ARG 387 HD2 -0.26 -0.16 -0.09 -0.04 3.22 2.67 1dhkA1 ARG 387 HD3 -0.25 0.43 0.01 -0.04 3.22 3.37 1dhkA1 TRP 388 H 0.16 0.33 -0.12 -0.55 7.97 7.78 1dhkA1 TRP 388 HE1 0.01 0.14 -0.07 -0.04 10.20 10.24 1dhkA1 TRP 388 HA 0.04 0.06 0.49 -0.75 4.62 4.46 1dhkA1 TRP 388 HB2 0.12 0.07 0.19 -0.04 3.23 3.56 1dhkA1 TRP 388 HB3 0.09 -0.10 0.05 -0.04 3.23 3.23 1dhkA1 TRP 388 HD1 0.01 0.06 -0.08 -0.04 7.22 7.18 1dhkA1 TRP 388 HE3 0.18 -0.01 -0.00 -0.04 7.59 7.72 1dhkA1 TRP 388 HZ2 0.04 0.00 -0.03 -0.04 7.44 7.41 1dhkA1 TRP 388 HZ3 0.36 0.01 -0.02 -0.04 7.13 7.44 1dhkA1 TRP 388 HH2 0.16 0.01 0.05 -0.04 7.19 7.37 1dhkA1 ARG 389 H 0.17 0.16 0.20 -0.55 8.46 8.44 1dhkA1 ARG 389 HA 0.16 0.14 0.29 -0.75 4.34 4.18 1dhkA1 ARG 389 HB2 0.06 0.04 0.12 -0.04 1.90 2.09 1dhkA1 ARG 389 HB3 0.05 -0.06 0.12 -0.04 1.80 1.87 1dhkA1 ARG 389 HG2 0.06 0.04 -0.13 -0.04 1.67 1.59 1dhkA1 ARG 389 HG3 0.04 -0.01 -0.07 -0.04 1.67 1.58 1dhkA1 ARG 389 HD2 -0.01 0.19 -0.23 -0.04 3.22 3.13 1dhkA1 ARG 389 HD3 -0.01 0.07 -0.34 -0.04 3.22 2.90 1dhkA1 GLU 390 H 0.16 0.04 -0.16 -0.55 8.60 8.09 1dhkA1 GLU 390 HA 0.08 0.18 0.39 -0.75 4.29 4.19 1dhkA1 GLU 390 HB2 0.26 -0.08 -0.01 -0.04 2.09 2.23 1dhkA1 GLU 390 HB3 0.21 0.03 -0.01 -0.04 1.99 2.18 1dhkA1 GLU 390 HG2 0.01 -0.02 0.02 -0.04 2.34 2.30 1dhkA1 GLU 390 HG3 -0.03 0.28 0.12 -0.04 2.34 2.67 1dhkA1 ILE 391 H 0.31 0.15 -0.38 -0.55 8.25 7.79 1dhkA1 ILE 391 HA 0.17 0.10 0.59 -0.75 4.18 4.29 1dhkA1 ILE 391 HB 0.24 0.21 0.11 -0.04 1.89 2.41 1dhkA1 ILE 391 HG12 0.15 0.02 -0.10 -0.04 1.49 1.52 1dhkA1 ILE 391 HG13 0.40 -0.10 -0.08 -0.04 1.21 1.39 1dhkA1 ILE 391 HG23 0.14 -0.01 -0.18 -0.04 0.93 0.84 1dhkA1 ILE 391 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.77 1dhkA1 ARG 392 H 0.26 0.68 -0.07 -0.55 8.46 8.78 1dhkA1 ARG 392 HA 0.32 0.06 0.29 -0.75 4.34 4.26 1dhkA1 ARG 392 HB2 0.35 0.07 -0.12 -0.04 1.90 2.15 1dhkA1 ARG 392 HB3 0.21 0.01 0.06 -0.04 1.80 2.04 1dhkA1 ARG 392 HG2 0.20 0.00 -0.08 -0.04 1.67 1.74 1dhkA1 ARG 392 HG3 0.39 0.03 -0.00 -0.04 1.67 2.04 1dhkA1 ARG 392 HD2 0.07 -0.02 -0.10 -0.04 3.22 3.13 1dhkA1 ARG 392 HD3 0.07 0.01 -0.05 -0.04 3.22 3.20 1dhkA1 ASN 393 H 0.16 0.71 -0.12 -0.55 8.53 8.74 1dhkA1 ASN 393 HD21 0.02 -0.16 0.01 -0.04 7.03 6.86 1dhkA1 ASN 393 HD22 0.04 0.63 0.18 -0.04 7.74 8.54 1dhkA1 ASN 393 HA 0.19 0.07 0.49 -0.75 4.76 4.76 1dhkA1 ASN 393 HB2 0.11 0.14 0.10 -0.04 2.88 3.19 1dhkA1 ASN 393 HB3 0.17 -0.14 0.05 -0.04 2.79 2.82 1dhkA1 MET 394 H 0.14 0.27 -0.52 -0.55 8.47 7.81 1dhkA1 MET 394 HA 0.12 0.04 0.54 -0.75 4.52 4.46 1dhkA1 MET 394 HB2 0.09 0.09 0.11 -0.04 2.15 2.41 1dhkA1 MET 394 HB3 0.02 -0.01 -0.03 -0.04 2.03 1.97 1dhkA1 MET 394 HG2 0.11 0.16 0.01 -0.04 2.63 2.86 1dhkA1 MET 394 HG3 0.12 -0.10 -0.01 -0.04 2.56 2.53 1dhkA1 MET 394 HE3 -0.61 0.05 -0.10 -0.04 2.10 1.40 1dhkA1 VAL 395 H 0.06 0.50 -0.21 -0.55 8.24 8.04 1dhkA1 VAL 395 HA -0.09 0.04 0.42 -0.75 4.13 3.75 1dhkA1 VAL 395 HB -0.26 0.23 0.11 -0.04 2.12 2.16 1dhkA1 VAL 395 HG13 -0.61 -0.01 -0.20 -0.04 0.97 0.11 1dhkA1 VAL 395 HG23 -0.27 -0.01 -0.06 -0.04 0.95 0.58 1dhkA1 TRP 396 H 0.20 0.27 -0.34 -0.55 7.97 7.56 1dhkA1 TRP 396 HE1 0.06 -0.05 -0.02 -0.04 10.20 10.15 1dhkA1 TRP 396 HA -0.12 0.14 0.45 -0.75 4.62 4.33 1dhkA1 TRP 396 HB2 -0.03 0.12 0.12 -0.04 3.23 3.40 1dhkA1 TRP 396 HB3 0.02 0.08 0.13 -0.04 3.23 3.42 1dhkA1 TRP 396 HD1 -0.07 -0.07 -0.17 -0.04 7.22 6.88 1dhkA1 TRP 396 HE3 -0.07 0.24 -0.11 -0.04 7.59 7.61 1dhkA1 TRP 396 HZ2 -0.00 -0.05 0.01 -0.04 7.44 7.36 1dhkA1 TRP 396 HZ3 -0.03 0.06 -0.27 -0.04 7.13 6.85 1dhkA1 TRP 396 HH2 -0.01 0.01 0.01 -0.04 7.19 7.15 1dhkA1 PHE 397 H 0.26 0.43 -0.20 -0.55 8.34 8.28 1dhkA1 PHE 397 HA -0.48 -0.07 0.35 -0.75 4.62 3.66 1dhkA1 PHE 397 HB2 0.08 0.00 0.07 -0.04 3.15 3.26 1dhkA1 PHE 397 HB3 -0.00 0.20 0.12 -0.04 3.06 3.35 1dhkA1 PHE 397 HD2 0.12 0.06 -0.33 -0.04 7.28 7.09 1dhkA1 PHE 397 HE2 0.02 0.12 -0.07 -0.04 7.38 7.42 1dhkA1 PHE 397 HZ -0.08 -0.04 -0.27 -0.04 7.32 6.89 1dhkA1 ARG 398 H 0.12 0.48 -0.35 -0.55 8.46 8.15 1dhkA1 ARG 398 HA 0.07 0.06 0.28 -0.75 4.34 3.99 1dhkA1 ARG 398 HB2 0.03 0.12 0.12 -0.04 1.90 2.13 1dhkA1 ARG 398 HB3 -0.10 0.00 0.05 -0.04 1.80 1.71 1dhkA1 ARG 398 HG2 -0.10 -0.10 -0.11 -0.04 1.67 1.32 1dhkA1 ARG 398 HG3 0.00 0.08 0.01 -0.04 1.67 1.72 1dhkA1 ARG 398 HD2 -0.07 -0.00 0.01 -0.04 3.22 3.12 1dhkA1 ARG 398 HD3 -0.18 -0.10 -0.10 -0.04 3.22 2.80 1dhkA1 ASN 399 H -0.28 0.36 -0.33 -0.55 8.53 7.73 1dhkA1 ASN 399 HD21 -0.27 0.32 0.24 -0.04 7.03 7.28 1dhkA1 ASN 399 HD22 -0.68 -0.07 0.14 -0.04 7.74 7.09 1dhkA1 ASN 399 HA -0.25 0.00 0.48 -0.75 4.76 4.24 1dhkA1 ASN 399 HB2 -0.80 0.08 0.25 -0.04 2.88 2.37 1dhkA1 ASN 399 HB3 -0.53 0.07 0.16 -0.04 2.79 2.45 1dhkA1 VAL 400 H -0.51 0.51 -0.08 -0.55 8.24 7.62 1dhkA1 VAL 400 HA -0.30 0.03 0.43 -0.75 4.13 3.53 1dhkA1 VAL 400 HB -0.58 0.13 0.19 -0.04 2.12 1.81 1dhkA1 VAL 400 HG13 -0.09 -0.07 -0.03 -0.04 0.97 0.74 1dhkA1 VAL 400 HG23 -0.47 0.03 0.03 -0.04 0.95 0.50 1dhkA1 VAL 401 H -0.33 0.55 -0.16 -0.55 8.24 7.75 1dhkA1 VAL 401 HA -0.16 0.07 0.63 -0.75 4.13 3.92 1dhkA1 VAL 401 HB -0.12 -0.08 0.10 -0.04 2.12 1.97 1dhkA1 VAL 401 HG13 -0.67 -0.00 -0.16 -0.04 0.97 0.10 1dhkA1 VAL 401 HG23 -0.07 0.05 -0.15 -0.04 0.95 0.74 1dhkA1 ASP 402 H -0.16 0.30 -0.58 -0.55 8.40 7.41 1dhkA1 ASP 402 HA -0.06 -0.04 0.36 -0.75 4.63 4.14 1dhkA1 ASP 402 HB2 -0.13 0.20 0.21 -0.04 2.71 2.96 1dhkA1 ASP 402 HB3 -0.10 -0.00 0.15 -0.04 2.70 2.70 1dhkA1 GLY 403 H -0.02 0.16 0.18 -0.55 8.43 8.20 1dhkA1 GLY 403 HA2 -0.01 -0.07 0.36 -0.51 4.01 3.78 1dhkA1 GLY 403 HA3 -0.02 0.13 0.67 -0.51 4.01 4.28 1dhkA1 GLN 404 H -0.02 0.67 -0.25 -0.55 8.47 8.32 1dhkA1 GLN 404 HE21 -0.00 -0.07 -0.01 -0.04 6.97 6.84 1dhkA1 GLN 404 HE22 -0.02 0.12 -0.10 -0.04 7.69 7.65 1dhkA1 GLN 404 HA 0.01 0.00 0.48 -0.75 4.36 4.10 1dhkA1 GLN 404 HB2 -0.00 0.16 0.04 -0.04 2.15 2.30 1dhkA1 GLN 404 HB3 0.02 -0.15 -0.53 -0.04 2.02 1.32 1dhkA1 GLN 404 HG2 -0.03 0.16 -0.09 -0.04 2.40 2.40 1dhkA1 GLN 404 HG3 -0.03 -0.06 0.03 -0.04 2.39 2.29 1dhkA1 PRO 405 HA 0.08 0.07 0.56 -0.51 4.44 4.64 1dhkA1 PRO 405 HB2 0.09 0.12 0.05 -0.04 2.28 2.50 1dhkA1 PRO 405 HB3 0.06 0.01 0.16 -0.04 2.02 2.21 1dhkA1 PRO 405 HG2 0.06 -0.06 0.07 -0.04 2.03 2.06 1dhkA1 PRO 405 HG3 0.05 0.01 0.10 -0.04 2.03 2.15 1dhkA1 PRO 405 HD2 0.03 -0.01 0.25 -0.04 3.68 3.92 1dhkA1 PRO 405 HD3 0.03 0.21 0.25 -0.04 3.65 4.10 1dhkA1 PHE 406 H 0.20 0.05 0.23 -0.55 8.34 8.27 1dhkA1 PHE 406 HA 0.09 0.26 0.67 -0.75 4.62 4.88 1dhkA1 PHE 406 HB2 -0.14 0.02 0.22 -0.04 3.15 3.21 1dhkA1 PHE 406 HB3 -0.02 -0.09 0.23 -0.04 3.06 3.15 1dhkA1 PHE 406 HD2 -0.18 -0.01 -0.00 -0.04 7.28 7.05 1dhkA1 PHE 406 HE2 -0.49 -0.04 0.00 -0.04 7.38 6.81 1dhkA1 PHE 406 HZ 0.00 -0.04 0.05 -0.04 7.32 7.28 1dhkA1 ALA 407 H -0.15 0.70 0.41 -0.55 8.40 8.81 1dhkA1 ALA 407 HA -0.00 0.05 0.61 -0.75 4.34 4.24 1dhkA1 ALA 407 HB3 0.06 0.01 -0.07 -0.04 1.41 1.38 1dhkA1 ASN 408 H 0.09 0.12 0.14 -0.55 8.53 8.33 1dhkA1 ASN 408 HD21 0.05 -0.01 -0.04 -0.04 7.03 6.99 1dhkA1 ASN 408 HD22 0.09 0.01 0.02 -0.04 7.74 7.82 1dhkA1 ASN 408 HA 0.16 0.01 0.36 -0.75 4.76 4.53 1dhkA1 ASN 408 HB2 0.24 0.08 -0.22 -0.04 2.88 2.94 1dhkA1 ASN 408 HB3 0.19 0.12 0.10 -0.04 2.79 3.15 1dhkA1 TRP 409 H 0.26 -0.03 -0.12 -0.55 7.97 7.54 1dhkA1 TRP 409 HE1 0.02 -0.08 -0.13 -0.04 10.20 9.98 1dhkA1 TRP 409 HA 0.16 0.34 0.79 -0.75 4.62 5.15 1dhkA1 TRP 409 HB2 -0.00 0.04 0.10 -0.04 3.23 3.33 1dhkA1 TRP 409 HB3 0.13 -0.09 0.10 -0.04 3.23 3.34 1dhkA1 TRP 409 HD1 0.11 -0.06 -0.28 -0.04 7.22 6.95 1dhkA1 TRP 409 HE3 0.36 0.04 0.00 -0.04 7.59 7.94 1dhkA1 TRP 409 HZ2 0.04 -0.03 -0.01 -0.04 7.44 7.40 1dhkA1 TRP 409 HZ3 0.34 0.02 -0.17 -0.04 7.13 7.28 1dhkA1 TRP 409 HH2 0.08 0.01 -0.18 -0.04 7.19 7.05 1dhkA1 TRP 410 H -0.68 0.68 0.48 -0.55 7.97 7.91 1dhkA1 TRP 410 HE1 0.04 -0.01 -0.05 -0.04 10.20 10.14 1dhkA1 TRP 410 HA -0.09 0.09 0.73 -0.75 4.62 4.60 1dhkA1 TRP 410 HB2 -0.01 0.08 -0.09 -0.04 3.23 3.16 1dhkA1 TRP 410 HB3 -0.14 0.01 0.01 -0.04 3.23 3.06 1dhkA1 TRP 410 HD1 0.03 0.03 0.05 -0.04 7.22 7.28 1dhkA1 TRP 410 HE3 -0.21 -0.01 -0.42 -0.04 7.59 6.92 1dhkA1 TRP 410 HZ2 0.05 0.01 -0.14 -0.04 7.44 7.32 1dhkA1 TRP 410 HZ3 -0.09 0.00 -0.37 -0.04 7.13 6.63 1dhkA1 TRP 410 HH2 0.02 -0.04 -0.15 -0.04 7.19 6.97 1dhkA1 ASP 411 H -1.09 0.31 0.23 -0.55 8.40 7.30 1dhkA1 ASP 411 HA -1.24 0.33 0.68 -0.75 4.63 3.64 1dhkA1 ASP 411 HB2 -0.25 -0.07 0.18 -0.04 2.71 2.52 1dhkA1 ASP 411 HB3 -0.28 0.14 0.00 -0.04 2.70 2.52 1dhkA1 ASN 412 H -0.70 0.44 0.22 -0.55 8.53 7.94 1dhkA1 ASN 412 HD21 0.18 -0.12 0.00 -0.04 7.03 7.05 1dhkA1 ASN 412 HD22 0.46 0.12 0.03 -0.04 7.74 8.31 1dhkA1 ASN 412 HA -0.28 0.25 0.79 -0.75 4.76 4.76 1dhkA1 ASN 412 HB2 0.14 0.08 0.18 -0.04 2.88 3.23 1dhkA1 ASN 412 HB3 -0.09 0.05 0.07 -0.04 2.79 2.78 1dhkA1 GLY 413 H -0.21 0.11 -0.39 -0.55 8.43 7.40 1dhkA1 GLY 413 HA2 -0.01 0.06 0.27 -0.51 4.01 3.81 1dhkA1 GLY 413 HA3 0.00 0.15 0.42 -0.51 4.01 4.07 1dhkA1 SER 414 H -0.08 -0.12 -0.58 -0.55 8.46 7.14 1dhkA1 SER 414 HA -0.05 0.28 0.80 -0.75 4.49 4.77 1dhkA1 SER 414 HB2 0.21 0.16 -0.14 -0.04 3.95 4.14 1dhkA1 SER 414 HB3 0.08 -0.15 0.11 -0.04 3.93 3.93 1dhkA1 ASN 415 H -0.19 0.19 0.05 -0.55 8.53 8.04 1dhkA1 ASN 415 HD21 -0.12 0.13 -0.02 -0.04 7.03 6.98 1dhkA1 ASN 415 HD22 -0.22 -0.07 -0.01 -0.04 7.74 7.40 1dhkA1 ASN 415 HA -0.18 0.11 0.98 -0.75 4.76 4.92 1dhkA1 ASN 415 HB2 -0.30 0.01 -0.26 -0.04 2.88 2.29 1dhkA1 ASN 415 HB3 -0.21 0.05 0.06 -0.04 2.79 2.65 1dhkA1 GLN 416 H -0.17 0.01 -0.11 -0.55 8.47 7.66 1dhkA1 GLN 416 HE21 0.21 0.34 -0.25 -0.04 6.97 7.23 1dhkA1 GLN 416 HE22 -0.25 0.03 -0.17 -0.04 7.69 7.26 1dhkA1 GLN 416 HA -0.01 0.37 1.04 -0.75 4.36 5.00 1dhkA1 GLN 416 HB2 -0.01 -0.15 0.15 -0.04 2.15 2.09 1dhkA1 GLN 416 HB3 0.30 0.13 0.05 -0.04 2.02 2.46 1dhkA1 GLN 416 HG2 -0.05 0.06 0.10 -0.04 2.40 2.47 1dhkA1 GLN 416 HG3 -0.20 -0.19 -0.15 -0.04 2.39 1.81 1dhkA1 VAL 417 H 0.06 0.62 0.30 -0.55 8.24 8.67 1dhkA1 VAL 417 HA -0.45 0.28 1.01 -0.75 4.13 4.21 1dhkA1 VAL 417 HB -0.07 -0.05 -0.12 -0.04 2.12 1.84 1dhkA1 VAL 417 HG13 -0.23 0.02 -0.20 -0.04 0.97 0.52 1dhkA1 VAL 417 HG23 -0.10 0.02 -0.40 -0.04 0.95 0.43 1dhkA1 ALA 418 H -0.59 0.59 0.41 -0.55 8.40 8.27 1dhkA1 ALA 418 HA -0.25 0.21 0.85 -0.75 4.34 4.39 1dhkA1 ALA 418 HB3 -0.06 -0.01 -0.00 -0.04 1.41 1.29 1dhkA1 PHE 419 H -0.80 0.62 0.42 -0.55 8.34 8.02 1dhkA1 PHE 419 HA -0.08 0.27 0.40 -0.75 4.62 4.46 1dhkA1 PHE 419 HB2 -0.33 0.08 0.18 -0.04 3.15 3.04 1dhkA1 PHE 419 HB3 0.28 -0.01 0.04 -0.04 3.06 3.32 1dhkA1 PHE 419 HD2 0.17 0.05 -0.27 -0.04 7.28 7.19 1dhkA1 PHE 419 HE2 0.18 0.08 -0.26 -0.04 7.38 7.34 1dhkA1 PHE 419 HZ -0.27 0.06 -0.19 -0.04 7.32 6.88 1dhkA1 GLY 420 H 0.15 0.70 0.31 -0.55 8.43 9.04 1dhkA1 GLY 420 HA2 0.07 0.11 1.06 -0.51 4.01 4.74 1dhkA1 GLY 420 HA3 0.32 0.13 0.41 -0.51 4.01 4.35 1dhkA1 ARG 421 H 0.13 0.70 0.17 -0.55 8.46 8.91 1dhkA1 ARG 421 HA 0.13 0.32 0.78 -0.75 4.34 4.82 1dhkA1 ARG 421 HB2 0.01 -0.14 0.15 -0.04 1.90 1.88 1dhkA1 ARG 421 HB3 0.06 0.12 0.02 -0.04 1.80 1.95 1dhkA1 ARG 421 HG2 0.30 -0.15 -0.42 -0.04 1.67 1.35 1dhkA1 ARG 421 HG3 0.25 0.06 -0.09 -0.04 1.67 1.85 1dhkA1 ARG 421 HD2 0.28 -0.03 -0.08 -0.04 3.22 3.35 1dhkA1 ARG 421 HD3 0.33 0.17 -0.02 -0.04 3.22 3.66 1dhkA1 GLY 422 H 0.08 0.51 0.02 -0.55 8.43 8.49 1dhkA1 GLY 422 HA2 0.05 0.01 0.34 -0.51 4.01 3.89 1dhkA1 GLY 422 HA3 0.03 -0.03 0.42 -0.51 4.01 3.92 1dhkA1 ASN 423 H 0.02 0.12 0.24 -0.55 8.53 8.35 1dhkA1 ASN 423 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1dhkA1 ASN 423 HD22 0.02 -0.01 0.05 -0.04 7.74 7.75 1dhkA1 ASN 423 HA 0.02 0.35 0.78 -0.75 4.76 5.15 1dhkA1 ASN 423 HB2 0.02 0.03 0.25 -0.04 2.88 3.13 1dhkA1 ASN 423 HB3 0.02 -0.04 0.04 -0.04 2.79 2.76 1dhkA1 ARG 424 H 0.00 0.50 0.05 -0.55 8.46 8.46 1dhkA1 ARG 424 HA 0.01 0.19 1.10 -0.75 4.34 4.88 1dhkA1 ARG 424 HB2 -0.08 0.12 0.10 -0.04 1.90 2.00 1dhkA1 ARG 424 HB3 -0.07 -0.04 0.08 -0.04 1.80 1.72 1dhkA1 ARG 424 HG2 -0.00 -0.01 -0.17 -0.04 1.67 1.44 1dhkA1 ARG 424 HG3 -0.02 -0.05 0.00 -0.04 1.67 1.56 1dhkA1 ARG 424 HD2 -0.03 -0.06 0.03 -0.04 3.22 3.13 1dhkA1 ARG 424 HD3 -0.07 0.35 0.12 -0.04 3.22 3.59 1dhkA1 GLY 425 H -0.01 0.31 0.07 -0.55 8.43 8.25 1dhkA1 GLY 425 HA2 0.00 0.14 0.78 -0.51 4.01 4.42 1dhkA1 GLY 425 HA3 -0.32 0.06 0.36 -0.51 4.01 3.60 1dhkA1 PHE 426 H 0.28 0.67 0.35 -0.55 8.34 9.10 1dhkA1 PHE 426 HA -0.03 0.22 0.93 -0.75 4.62 4.99 1dhkA1 PHE 426 HB2 -0.06 0.13 -0.22 -0.04 3.15 2.96 1dhkA1 PHE 426 HB3 -0.06 -0.13 -0.05 -0.04 3.06 2.77 1dhkA1 PHE 426 HD2 -0.11 -0.01 -0.19 -0.04 7.28 6.94 1dhkA1 PHE 426 HE2 -0.34 0.03 -0.17 -0.04 7.38 6.86 1dhkA1 PHE 426 HZ -0.17 -0.08 -0.18 -0.04 7.32 6.85 1dhkA1 ILE 427 H -1.06 0.75 0.39 -0.55 8.25 7.78 1dhkA1 ILE 427 HA -0.41 0.22 1.08 -0.75 4.18 4.32 1dhkA1 ILE 427 HB -0.56 0.02 -0.15 -0.04 1.89 1.15 1dhkA1 ILE 427 HG12 -1.01 -0.06 -0.19 -0.04 1.49 0.18 1dhkA1 ILE 427 HG13 -0.48 0.09 -0.01 -0.04 1.21 0.76 1dhkA1 ILE 427 HG23 -0.92 0.03 -0.06 -0.04 0.93 -0.06 1dhkA1 ILE 427 HD13 -0.32 -0.00 -0.20 -0.04 0.88 0.31 1dhkA1 VAL 428 H -0.51 0.66 0.37 -0.55 8.24 8.21 1dhkA1 VAL 428 HA -0.34 0.24 1.07 -0.75 4.13 4.35 1dhkA1 VAL 428 HB -0.57 0.05 -0.08 -0.04 2.12 1.48 1dhkA1 VAL 428 HG13 -0.65 -0.03 -0.04 -0.04 0.97 0.21 1dhkA1 VAL 428 HG23 -0.20 -0.00 -0.19 -0.04 0.95 0.52 1dhkA1 PHE 429 H 0.11 0.86 0.41 -0.55 8.34 9.16 1dhkA1 PHE 429 HA 0.03 0.23 1.16 -0.75 4.62 5.28 1dhkA1 PHE 429 HB2 -0.08 -0.09 0.07 -0.04 3.15 3.01 1dhkA1 PHE 429 HB3 -0.10 0.03 -0.05 -0.04 3.06 2.90 1dhkA1 PHE 429 HD2 -0.18 0.03 -0.15 -0.04 7.28 6.94 1dhkA1 PHE 429 HE2 -0.39 0.06 -0.13 -0.04 7.38 6.87 1dhkA1 PHE 429 HZ -0.09 0.05 -0.35 -0.04 7.32 6.89 1dhkA1 ASN 430 H 0.13 0.77 0.27 -0.55 8.53 9.16 1dhkA1 ASN 430 HD21 -0.03 0.37 0.07 -0.04 7.03 7.39 1dhkA1 ASN 430 HD22 0.02 0.06 -0.24 -0.04 7.74 7.54 1dhkA1 ASN 430 HA -0.00 0.04 1.08 -0.75 4.76 5.13 1dhkA1 ASN 430 HB2 0.04 -0.07 -0.03 -0.04 2.88 2.77 1dhkA1 ASN 430 HB3 0.02 0.08 0.15 -0.04 2.79 3.00 1dhkA1 ASN 431 H -0.10 0.63 0.22 -0.55 8.53 8.74 1dhkA1 ASN 431 HD21 -0.17 0.50 0.19 -0.04 7.03 7.50 1dhkA1 ASN 431 HD22 -0.20 -0.14 0.08 -0.04 7.74 7.43 1dhkA1 ASN 431 HA -0.10 0.26 0.97 -0.75 4.76 5.14 1dhkA1 ASN 431 HB2 -0.13 -0.06 0.05 -0.04 2.88 2.70 1dhkA1 ASN 431 HB3 -0.18 -0.08 0.18 -0.04 2.79 2.67 1dhkA1 ASP 432 H -0.30 0.05 -0.23 -0.55 8.40 7.38 1dhkA1 ASP 432 HA -0.52 0.19 0.83 -0.75 4.63 4.37 1dhkA1 ASP 432 HB2 -0.89 0.06 -0.00 -0.04 2.71 1.83 1dhkA1 ASP 432 HB3 -2.34 0.00 -0.03 -0.04 2.70 0.29 1dhkA1 ASP 433 H -0.53 0.13 0.10 -0.55 8.40 7.56 1dhkA1 ASP 433 HA -0.06 0.21 0.53 -0.75 4.63 4.56 1dhkA1 ASP 433 HB2 0.17 -0.03 0.15 -0.04 2.71 2.96 1dhkA1 ASP 433 HB3 0.11 -0.00 0.22 -0.04 2.70 2.98 1dhkA1 TRP 434 H -0.35 0.34 -0.81 -0.55 7.97 6.61 1dhkA1 TRP 434 HE1 0.05 -0.01 -0.03 -0.04 10.20 10.17 1dhkA1 TRP 434 HA 0.03 0.08 0.53 -0.75 4.62 4.51 1dhkA1 TRP 434 HB2 0.03 -0.04 0.13 -0.04 3.23 3.31 1dhkA1 TRP 434 HB3 0.02 0.11 -0.07 -0.04 3.23 3.25 1dhkA1 TRP 434 HD1 0.05 0.41 -0.14 -0.04 7.22 7.50 1dhkA1 TRP 434 HE3 0.02 0.10 -0.24 -0.04 7.59 7.42 1dhkA1 TRP 434 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.40 1dhkA1 TRP 434 HZ3 0.01 0.05 -0.01 -0.04 7.13 7.14 1dhkA1 TRP 434 HH2 -0.00 0.04 0.00 -0.04 7.19 7.19 1dhkA1 GLN 435 H 0.29 0.10 0.13 -0.55 8.47 8.44 1dhkA1 GLN 435 HE21 0.05 0.04 -0.20 -0.04 6.97 6.81 1dhkA1 GLN 435 HE22 0.05 -0.08 -0.11 -0.04 7.69 7.52 1dhkA1 GLN 435 HA 0.11 0.11 0.59 -0.75 4.36 4.41 1dhkA1 GLN 435 HB2 0.15 -0.02 0.13 -0.04 2.15 2.37 1dhkA1 GLN 435 HB3 0.14 0.05 -0.15 -0.04 2.02 2.02 1dhkA1 GLN 435 HG2 0.08 -0.15 0.07 -0.04 2.40 2.35 1dhkA1 GLN 435 HG3 0.08 0.02 0.00 -0.04 2.39 2.45 1dhkA1 LEU 436 H 0.10 0.60 0.27 -0.55 8.37 8.80 1dhkA1 LEU 436 HA 0.21 0.13 0.80 -0.75 4.35 4.74 1dhkA1 LEU 436 HB2 0.09 0.05 0.04 -0.04 1.64 1.78 1dhkA1 LEU 436 HB3 0.08 -0.09 0.18 -0.04 1.64 1.77 1dhkA1 LEU 436 HG 0.23 -0.01 -0.09 -0.04 1.64 1.73 1dhkA1 LEU 436 HD13 0.12 -0.00 -0.17 -0.04 0.93 0.84 1dhkA1 LEU 436 HD23 0.02 -0.00 -0.43 -0.04 0.89 0.44 1dhkA1 SER 437 H 0.16 0.26 -0.07 -0.55 8.46 8.26 1dhkA1 SER 437 HA 0.07 0.40 0.91 -0.75 4.49 5.12 1dhkA1 SER 437 HB2 0.08 -0.06 -0.20 -0.04 3.95 3.73 1dhkA1 SER 437 HB3 0.08 -0.01 0.12 -0.04 3.93 4.07 1dhkA1 SER 438 H 0.03 0.57 0.22 -0.55 8.46 8.73 1dhkA1 SER 438 HA -0.02 0.10 0.52 -0.75 4.49 4.35 1dhkA1 SER 438 HB2 -0.37 -0.03 -0.17 -0.04 3.95 3.34 1dhkA1 SER 438 HB3 -0.27 0.08 -0.03 -0.04 3.93 3.67 1dhkA1 THR 439 H -0.08 0.20 0.14 -0.55 8.28 7.99 1dhkA1 THR 439 HA -0.06 0.29 0.90 -0.75 4.39 4.77 1dhkA1 THR 439 HB -0.05 -0.01 0.11 -0.04 4.32 4.32 1dhkA1 THR 439 HG23 -0.07 -0.01 -0.26 -0.04 1.22 0.85 1dhkA1 LEU 440 H 0.00 0.65 0.27 -0.55 8.37 8.74 1dhkA1 LEU 440 HA -0.21 0.20 0.97 -0.75 4.35 4.55 1dhkA1 LEU 440 HB2 -0.06 0.01 -0.13 -0.04 1.64 1.42 1dhkA1 LEU 440 HB3 -0.18 0.14 -0.10 -0.04 1.64 1.45 1dhkA1 LEU 440 HG -0.66 0.05 -0.19 -0.04 1.64 0.80 1dhkA1 LEU 440 HD13 -1.47 0.02 -0.32 -0.04 0.93 -0.88 1dhkA1 LEU 440 HD23 -0.42 -0.01 -0.32 -0.04 0.89 0.11 1dhkA1 GLN 441 H -0.10 0.18 0.08 -0.55 8.47 8.08 1dhkA1 GLN 441 HE21 -0.04 0.59 0.12 -0.04 6.97 7.60 1dhkA1 GLN 441 HE22 -0.02 -0.09 -0.03 -0.04 7.69 7.50 1dhkA1 GLN 441 HA -0.13 0.06 0.47 -0.75 4.36 4.01 1dhkA1 GLN 441 HB2 -0.03 -0.02 0.03 -0.04 2.15 2.09 1dhkA1 GLN 441 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 1dhkA1 GLN 441 HG2 -0.00 0.00 -0.03 -0.04 2.40 2.32 1dhkA1 GLN 441 HG3 -0.05 0.02 -0.25 -0.04 2.39 2.08 1dhkA1 THR 442 H -0.29 0.67 0.23 -0.55 8.28 8.34 1dhkA1 THR 442 HA -1.67 0.19 0.63 -0.75 4.39 2.78 1dhkA1 THR 442 HB -0.62 -0.01 -0.07 -0.04 4.32 3.58 1dhkA1 THR 442 HG23 -0.45 0.01 -0.16 -0.04 1.22 0.58 1dhkA1 GLY 443 H -0.16 0.07 -0.03 -0.55 8.43 7.76 1dhkA1 GLY 443 HA2 -0.03 -0.04 0.22 -0.51 4.01 3.65 1dhkA1 GLY 443 HA3 -0.01 0.18 0.37 -0.51 4.01 4.04 1dhkA1 LEU 444 H -0.14 -0.09 -0.57 -0.55 8.37 7.02 1dhkA1 LEU 444 HA -0.01 0.27 0.66 -0.75 4.35 4.51 1dhkA1 LEU 444 HB2 -0.22 -0.10 -0.21 -0.04 1.64 1.07 1dhkA1 LEU 444 HB3 -0.10 0.12 -0.14 -0.04 1.64 1.47 1dhkA1 LEU 444 HG -0.12 0.07 -0.40 -0.04 1.64 1.15 1dhkA1 LEU 444 HD13 -0.42 -0.03 -0.35 -0.04 0.93 0.09 1dhkA1 LEU 444 HD23 -0.01 0.01 -0.56 -0.04 0.89 0.29 1dhkA1 PRO 445 HA 0.04 -0.02 0.41 -0.51 4.44 4.36 1dhkA1 PRO 445 HB2 0.10 0.07 -0.02 -0.04 2.28 2.40 1dhkA1 PRO 445 HB3 0.04 -0.03 0.09 -0.04 2.02 2.08 1dhkA1 PRO 445 HG2 0.06 0.04 0.09 -0.04 2.03 2.19 1dhkA1 PRO 445 HG3 0.04 0.00 0.08 -0.04 2.03 2.11 1dhkA1 PRO 445 HD2 0.15 0.08 0.14 -0.04 3.68 4.01 1dhkA1 PRO 445 HD3 0.04 0.28 0.26 -0.04 3.65 4.19 1dhkA1 GLY 446 H 0.03 0.02 0.11 -0.55 8.43 8.05 1dhkA1 GLY 446 HA2 0.06 0.17 0.17 -0.51 4.01 3.91 1dhkA1 GLY 446 HA3 0.03 -0.15 0.14 -0.51 4.01 3.52 1dhkA1 GLY 447 H 0.09 0.61 0.33 -0.55 8.43 8.91 1dhkA1 GLY 447 HA2 -0.01 -0.05 0.27 -0.51 4.01 3.72 1dhkA1 GLY 447 HA3 -0.08 0.23 0.62 -0.51 4.01 4.27 1dhkA1 THR 448 H -0.13 0.24 0.17 -0.55 8.28 8.02 1dhkA1 THR 448 HA -0.05 0.24 1.06 -0.75 4.39 4.90 1dhkA1 THR 448 HB -0.06 -0.01 0.15 -0.04 4.32 4.35 1dhkA1 THR 448 HG23 -0.27 -0.00 -0.14 -0.04 1.22 0.76 1dhkA1 TYR 449 H 0.02 0.74 0.33 -0.55 8.29 8.82 1dhkA1 TYR 449 HA -0.10 0.23 0.96 -0.75 4.56 4.90 1dhkA1 TYR 449 HB2 -0.09 -0.07 -0.07 -0.04 3.06 2.80 1dhkA1 TYR 449 HB3 -0.08 0.05 -0.16 -0.04 2.98 2.75 1dhkA1 TYR 449 HD2 -0.07 0.02 -0.30 -0.04 7.15 6.75 1dhkA1 TYR 449 HE2 -0.02 0.08 -0.34 -0.04 6.85 6.53 1dhkA1 CYS 450 H -0.02 0.73 0.17 -0.55 8.50 8.83 1dhkA1 CYS 450 HA -0.07 0.11 0.70 -0.75 4.58 4.57 1dhkA1 CYS 450 HB2 -0.06 0.01 0.01 -0.04 2.97 2.89 1dhkA1 CYS 450 HB3 -0.05 -0.04 -0.19 -0.04 2.97 2.65 1dhkA1 ASP 451 H -0.05 0.65 0.18 -0.55 8.40 8.63 1dhkA1 ASP 451 HA -0.02 0.22 0.57 -0.75 4.63 4.66 1dhkA1 ASP 451 HB2 -0.03 0.05 -0.01 -0.04 2.71 2.68 1dhkA1 ASP 451 HB3 -0.06 0.00 0.20 -0.04 2.70 2.80 1dhkA1 VAL 452 H 0.00 0.71 0.34 -0.55 8.24 8.74 1dhkA1 VAL 452 HA -0.01 0.28 0.64 -0.75 4.13 4.29 1dhkA1 VAL 452 HB 0.12 0.02 0.15 -0.04 2.12 2.37 1dhkA1 VAL 452 HG13 0.04 0.02 0.00 -0.04 0.97 1.00 1dhkA1 VAL 452 HG23 0.20 0.06 -0.13 -0.04 0.95 1.04 1dhkA1 ILE 453 H -0.11 -0.06 -0.24 -0.55 8.25 7.29 1dhkA1 ILE 453 HA -0.13 0.20 0.65 -0.75 4.18 4.14 1dhkA1 ILE 453 HB -0.36 -0.05 0.18 -0.04 1.89 1.62 1dhkA1 ILE 453 HG12 -0.27 -0.17 -0.02 -0.04 1.49 1.00 1dhkA1 ILE 453 HG13 -0.92 0.05 -0.23 -0.04 1.21 0.07 1dhkA1 ILE 453 HG23 -0.73 0.02 -0.06 -0.04 0.93 0.11 1dhkA1 ILE 453 HD13 -0.13 0.03 -0.15 -0.04 0.88 0.59 1dhkA1 SER 454 H -0.12 0.00 -0.02 -0.55 8.46 7.78 1dhkA1 SER 454 HA -0.08 0.17 0.69 -0.75 4.49 4.51 1dhkA1 SER 454 HB2 -0.06 0.03 0.18 -0.04 3.95 4.06 1dhkA1 SER 454 HB3 -0.09 0.04 0.13 -0.04 3.93 3.97 1dhkA1 GLY 455 H -0.05 0.19 -0.33 -0.55 8.43 7.69 1dhkA1 GLY 455 HA2 -0.03 0.15 0.35 -0.51 4.01 3.97 1dhkA1 GLY 455 HA3 -0.04 -0.13 0.27 -0.51 4.01 3.60 1dhkA1 ASP 456 H -0.03 0.06 0.22 -0.55 8.40 8.09 1dhkA1 ASP 456 HA -0.03 0.25 0.81 -0.75 4.63 4.89 1dhkA1 ASP 456 HB2 -0.04 -0.06 -0.11 -0.04 2.71 2.45 1dhkA1 ASP 456 HB3 -0.06 0.12 -0.03 -0.04 2.70 2.70 1dhkA1 LYS 457 H -0.06 0.24 0.12 -0.55 8.42 8.17 1dhkA1 LYS 457 HA -0.05 0.14 0.82 -0.75 4.32 4.48 1dhkA1 LYS 457 HB2 -0.06 -0.01 0.09 -0.04 1.87 1.84 1dhkA1 LYS 457 HB3 -0.06 0.03 0.22 -0.04 1.79 1.95 1dhkA1 LYS 457 HG2 -0.05 -0.02 -0.32 -0.04 1.46 1.03 1dhkA1 LYS 457 HG3 -0.06 -0.03 -0.19 -0.04 1.46 1.13 1dhkA1 LYS 457 HD2 -0.06 0.02 -0.34 -0.04 1.69 1.27 1dhkA1 LYS 457 HD3 -0.04 0.04 0.00 -0.04 1.68 1.65 1dhkA1 LYS 457 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.87 1dhkA1 LYS 457 HE3 -0.06 -0.11 -0.11 -0.04 2.99 2.66 1dhkA1 VAL 458 H -0.04 0.58 0.16 -0.55 8.24 8.39 1dhkA1 VAL 458 HA -0.04 0.18 0.95 -0.75 4.13 4.46 1dhkA1 VAL 458 HB -0.03 -0.02 0.05 -0.04 2.12 2.07 1dhkA1 VAL 458 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 1dhkA1 VAL 458 HG23 -0.03 0.00 -0.22 -0.04 0.95 0.65 1dhkA1 GLY 459 H -0.04 0.22 0.05 -0.55 8.43 8.11 1dhkA1 GLY 459 HA2 -0.03 0.07 0.35 -0.51 4.01 3.89 1dhkA1 GLY 459 HA3 -0.02 -0.03 0.40 -0.51 4.01 3.85 1dhkA1 ASN 460 H -0.02 0.11 0.23 -0.55 8.53 8.31 1dhkA1 ASN 460 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.88 1dhkA1 ASN 460 HD22 -0.02 0.00 -0.09 -0.04 7.74 7.60 1dhkA1 ASN 460 HA -0.03 0.21 0.75 -0.75 4.76 4.94 1dhkA1 ASN 460 HB2 -0.02 -0.01 0.19 -0.04 2.88 3.00 1dhkA1 ASN 460 HB3 -0.02 -0.02 0.06 -0.04 2.79 2.78 1dhkA1 SER 461 H -0.03 0.51 -0.24 -0.55 8.46 8.15 1dhkA1 SER 461 HA -0.03 0.13 0.68 -0.75 4.49 4.51 1dhkA1 SER 461 HB2 -0.02 0.03 0.14 -0.04 3.95 4.06 1dhkA1 SER 461 HB3 -0.02 0.03 -0.09 -0.04 3.93 3.82 1dhkA1 CYS 462 H -0.03 0.16 0.16 -0.55 8.50 8.24 1dhkA1 CYS 462 HA -0.04 0.27 0.96 -0.75 4.58 5.01 1dhkA1 CYS 462 HB2 -0.05 0.06 -0.04 -0.04 2.97 2.91 1dhkA1 CYS 462 HB3 -0.05 -0.06 -0.04 -0.04 2.97 2.78 1dhkA1 THR 463 H -0.04 0.48 0.32 -0.55 8.28 8.49 1dhkA1 THR 463 HA -0.02 0.18 0.78 -0.75 4.39 4.57 1dhkA1 THR 463 HB -0.02 0.02 0.16 -0.04 4.32 4.44 1dhkA1 THR 463 HG23 -0.03 0.04 -0.04 -0.04 1.22 1.15 1dhkA1 GLY 464 H -0.04 -0.00 -0.13 -0.55 8.43 7.72 1dhkA1 GLY 464 HA2 -0.03 0.26 0.83 -0.51 4.01 4.56 1dhkA1 GLY 464 HA3 -0.04 -0.06 0.07 -0.51 4.01 3.47 1dhkA1 ILE 465 H -0.05 0.04 0.10 -0.55 8.25 7.79 1dhkA1 ILE 465 HA -0.04 0.09 0.41 -0.75 4.18 3.88 1dhkA1 ILE 465 HB -0.05 -0.10 0.13 -0.04 1.89 1.83 1dhkA1 ILE 465 HG12 -0.02 0.05 0.07 -0.04 1.49 1.55 1dhkA1 ILE 465 HG13 -0.04 -0.06 0.13 -0.04 1.21 1.20 1dhkA1 ILE 465 HG23 -0.04 0.02 -0.07 -0.04 0.93 0.81 1dhkA1 ILE 465 HD13 -0.03 0.01 0.07 -0.04 0.88 0.88 1dhkA1 LYS 466 H -0.08 0.17 0.22 -0.55 8.42 8.18 1dhkA1 LYS 466 HA -0.17 0.27 0.93 -0.75 4.32 4.59 1dhkA1 LYS 466 HB2 -0.23 -0.05 0.09 -0.04 1.87 1.65 1dhkA1 LYS 466 HB3 -0.46 0.02 -0.02 -0.04 1.79 1.30 1dhkA1 LYS 466 HG2 -0.11 0.00 -0.08 -0.04 1.46 1.23 1dhkA1 LYS 466 HG3 -0.07 0.10 -0.25 -0.04 1.46 1.19 1dhkA1 LYS 466 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.67 1dhkA1 LYS 466 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.63 1dhkA1 LYS 466 HE2 0.10 -0.01 -0.01 -0.04 2.99 3.02 1dhkA1 LYS 466 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1dhkA1 VAL 467 H -0.24 0.84 0.27 -0.55 8.24 8.57 1dhkA1 VAL 467 HA -0.30 0.16 0.91 -0.75 4.13 4.14 1dhkA1 VAL 467 HB -0.08 0.01 -0.02 -0.04 2.12 1.99 1dhkA1 VAL 467 HG13 -0.36 0.02 -0.24 -0.04 0.97 0.35 1dhkA1 VAL 467 HG23 -0.03 -0.00 -0.26 -0.04 0.95 0.62 1dhkA1 TYR 468 H -0.10 0.19 0.11 -0.55 8.29 7.94 1dhkA1 TYR 468 HA -0.01 0.25 1.01 -0.75 4.56 5.05 1dhkA1 TYR 468 HB2 -0.09 -0.06 0.18 -0.04 3.06 3.05 1dhkA1 TYR 468 HB3 -0.05 0.03 -0.02 -0.04 2.98 2.90 1dhkA1 TYR 468 HD2 -0.07 0.02 -0.02 -0.04 7.15 7.04 1dhkA1 TYR 468 HE2 -0.05 0.02 -0.05 -0.04 6.85 6.74 1dhkA1 VAL 469 H 0.10 0.75 0.26 -0.55 8.24 8.80 1dhkA1 VAL 469 HA -0.06 0.18 0.86 -0.75 4.13 4.35 1dhkA1 VAL 469 HB 0.06 -0.05 0.08 -0.04 2.12 2.16 1dhkA1 VAL 469 HG13 -0.09 0.03 -0.36 -0.04 0.97 0.52 1dhkA1 VAL 469 HG23 -0.11 0.01 -0.25 -0.04 0.95 0.55 1dhkA1 SER 470 H -0.03 0.62 0.25 -0.55 8.46 8.74 1dhkA1 SER 470 HA 0.00 0.10 0.51 -0.75 4.49 4.35 1dhkA1 SER 470 HB2 -0.03 -0.02 0.08 -0.04 3.95 3.93 1dhkA1 SER 470 HB3 -0.02 -0.10 0.13 -0.04 3.93 3.90 1dhkA1 SER 471 H -0.01 0.15 0.16 -0.55 8.46 8.22 1dhkA1 SER 471 HA 0.00 0.11 0.40 -0.75 4.49 4.25 1dhkA1 SER 471 HB2 -0.00 0.06 0.09 -0.04 3.95 4.06 1dhkA1 SER 471 HB3 -0.00 0.03 0.15 -0.04 3.93 4.07 1dhkA1 ASP 472 H -0.02 -0.01 -0.37 -0.55 8.40 7.46 1dhkA1 ASP 472 HA -0.01 0.22 0.60 -0.75 4.63 4.69 1dhkA1 ASP 472 HB2 -0.01 0.05 0.12 -0.04 2.71 2.83 1dhkA1 ASP 472 HB3 -0.01 0.01 0.03 -0.04 2.70 2.69 1dhkA1 GLY 473 H -0.02 0.54 -0.55 -0.55 8.43 7.85 1dhkA1 GLY 473 HA2 -0.05 0.32 0.19 -0.51 4.01 3.96 1dhkA1 GLY 473 HA3 -0.06 0.04 0.42 -0.51 4.01 3.90 1dhkA1 THR 474 H -0.05 -0.05 -0.46 -0.55 8.28 7.16 1dhkA1 THR 474 HA -0.11 0.33 0.74 -0.75 4.39 4.59 1dhkA1 THR 474 HB -0.07 0.01 -0.15 -0.04 4.32 4.08 1dhkA1 THR 474 HG23 -0.05 0.02 -0.20 -0.04 1.22 0.95 1dhkA1 ALA 475 H -0.10 0.59 0.31 -0.55 8.40 8.65 1dhkA1 ALA 475 HA -0.16 0.15 0.77 -0.75 4.34 4.35 1dhkA1 ALA 475 HB3 -0.33 0.01 -0.17 -0.04 1.41 0.88 1dhkA1 GLN 476 H -0.22 0.22 0.19 -0.55 8.47 8.11 1dhkA1 GLN 476 HE21 -0.04 0.00 -0.04 -0.04 6.97 6.85 1dhkA1 GLN 476 HE22 -0.04 0.01 -0.07 -0.04 7.69 7.55 1dhkA1 GLN 476 HA -0.12 0.10 0.75 -0.75 4.36 4.34 1dhkA1 GLN 476 HB2 -0.11 -0.00 0.12 -0.04 2.15 2.12 1dhkA1 GLN 476 HB3 -0.08 0.03 -0.06 -0.04 2.02 1.88 1dhkA1 GLN 476 HG2 -0.06 -0.00 -0.05 -0.04 2.40 2.24 1dhkA1 GLN 476 HG3 -0.08 -0.02 0.02 -0.04 2.39 2.26 1dhkA1 PHE 477 H 0.02 0.63 0.33 -0.55 8.34 8.76 1dhkA1 PHE 477 HA -0.04 0.15 0.88 -0.75 4.62 4.87 1dhkA1 PHE 477 HB2 -0.12 0.04 0.02 -0.04 3.15 3.04 1dhkA1 PHE 477 HB3 -0.05 -0.02 -0.14 -0.04 3.06 2.80 1dhkA1 PHE 477 HD2 -0.10 -0.00 -0.13 -0.04 7.28 7.01 1dhkA1 PHE 477 HE2 -0.11 0.00 -0.21 -0.04 7.38 7.03 1dhkA1 PHE 477 HZ -0.02 0.03 -0.25 -0.04 7.32 7.04 1dhkA1 SER 478 H 0.10 0.24 0.05 -0.55 8.46 8.30 1dhkA1 SER 478 HA 0.07 0.43 1.00 -0.75 4.49 5.24 1dhkA1 SER 478 HB2 0.03 0.01 -0.08 -0.04 3.95 3.87 1dhkA1 SER 478 HB3 0.03 -0.02 0.13 -0.04 3.93 4.03 1dhkA1 ILE 479 H 0.08 0.67 0.22 -0.55 8.25 8.67 1dhkA1 ILE 479 HA 0.04 0.16 1.00 -0.75 4.18 4.63 1dhkA1 ILE 479 HB 0.05 -0.04 0.05 -0.04 1.89 1.90 1dhkA1 ILE 479 HG12 0.04 0.08 -0.18 -0.04 1.49 1.39 1dhkA1 ILE 479 HG13 0.08 -0.13 -0.48 -0.04 1.21 0.65 1dhkA1 ILE 479 HG23 0.03 0.06 -0.20 -0.04 0.93 0.78 1dhkA1 ILE 479 HD13 -0.02 0.00 -0.26 -0.04 0.88 0.57 1dhkA1 SER 480 H 0.03 0.18 0.11 -0.55 8.46 8.23 1dhkA1 SER 480 HA 0.05 0.05 0.62 -0.75 4.49 4.46 1dhkA1 SER 480 HB2 0.03 0.08 0.05 -0.04 3.95 4.08 1dhkA1 SER 480 HB3 0.02 0.04 0.08 -0.04 3.93 4.03 1dhkA1 ASN 481 H 0.04 0.11 0.02 -0.55 8.53 8.16 1dhkA1 ASN 481 HD21 0.06 -0.01 -0.17 -0.04 7.03 6.87 1dhkA1 ASN 481 HD22 0.03 0.04 -0.14 -0.04 7.74 7.63 1dhkA1 ASN 481 HA -0.01 0.24 0.44 -0.75 4.76 4.68 1dhkA1 ASN 481 HB2 -0.02 0.10 0.11 -0.04 2.88 3.02 1dhkA1 ASN 481 HB3 -0.03 0.20 -0.00 -0.04 2.79 2.91 1dhkA1 SER 482 H 0.03 -0.12 -0.58 -0.55 8.46 7.24 1dhkA1 SER 482 HA 0.02 0.26 0.72 -0.75 4.49 4.73 1dhkA1 SER 482 HB2 0.02 -0.06 -0.07 -0.04 3.95 3.80 1dhkA1 SER 482 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 1dhkA1 ALA 483 H 0.02 0.31 -0.43 -0.55 8.40 7.76 1dhkA1 ALA 483 HA 0.00 0.00 0.45 -0.75 4.34 4.04 1dhkA1 ALA 483 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.33 1dhkA1 GLU 484 H -0.01 0.09 0.13 -0.55 8.60 8.27 1dhkA1 GLU 484 HA 0.00 0.10 0.39 -0.75 4.29 4.02 1dhkA1 GLU 484 HB2 -0.03 0.01 0.01 -0.04 2.09 2.04 1dhkA1 GLU 484 HB3 -0.02 0.02 0.12 -0.04 1.99 2.07 1dhkA1 GLU 484 HG2 -0.02 -0.04 0.17 -0.04 2.34 2.40 1dhkA1 GLU 484 HG3 -0.04 -0.03 0.08 -0.04 2.34 2.31 1dhkA1 ASP 485 H -0.02 0.04 -0.21 -0.55 8.40 7.67 1dhkA1 ASP 485 HA 0.13 0.23 0.78 -0.75 4.63 5.02 1dhkA1 ASP 485 HB2 -0.16 -0.04 0.14 -0.04 2.71 2.61 1dhkA1 ASP 485 HB3 -0.27 0.04 0.03 -0.04 2.70 2.46 1dhkA1 PRO 486 HA 0.05 0.04 0.45 -0.51 4.44 4.48 1dhkA1 PRO 486 HB2 0.07 0.20 0.32 -0.04 2.28 2.82 1dhkA1 PRO 486 HB3 0.05 0.08 0.10 -0.04 2.02 2.20 1dhkA1 PRO 486 HG2 0.17 -0.06 -0.03 -0.04 2.03 2.08 1dhkA1 PRO 486 HG3 0.06 0.07 0.04 -0.04 2.03 2.16 1dhkA1 PRO 486 HD2 0.21 0.07 0.09 -0.04 3.68 4.01 1dhkA1 PRO 486 HD3 0.08 0.35 -0.21 -0.04 3.65 3.83 1dhkA1 PHE 487 H -0.03 0.56 -0.47 -0.55 8.34 7.84 1dhkA1 PHE 487 HA -0.20 0.17 0.70 -0.75 4.62 4.54 1dhkA1 PHE 487 HB2 -0.83 0.13 0.07 -0.04 3.15 2.47 1dhkA1 PHE 487 HB3 -0.10 -0.00 -0.13 -0.04 3.06 2.79 1dhkA1 PHE 487 HD2 -0.27 -0.03 -0.31 -0.04 7.28 6.62 1dhkA1 PHE 487 HE2 -0.03 0.01 -0.16 -0.04 7.38 7.16 1dhkA1 PHE 487 HZ 0.04 0.03 -0.18 -0.04 7.32 7.16 1dhkA1 ILE 488 H -0.22 0.67 0.34 -0.55 8.25 8.49 1dhkA1 ILE 488 HA -0.24 0.05 0.90 -0.75 4.18 4.13 1dhkA1 ILE 488 HB -0.05 0.01 0.05 -0.04 1.89 1.86 1dhkA1 ILE 488 HG12 -0.06 -0.03 0.00 -0.04 1.49 1.35 1dhkA1 ILE 488 HG13 -0.07 -0.01 -0.40 -0.04 1.21 0.70 1dhkA1 ILE 488 HG23 0.09 -0.01 -0.20 -0.04 0.93 0.77 1dhkA1 ILE 488 HD13 0.10 0.00 -0.08 -0.04 0.88 0.87 1dhkA1 ALA 489 H -0.13 0.04 0.20 -0.55 8.40 7.97 1dhkA1 ALA 489 HA -0.10 0.36 1.07 -0.75 4.34 4.91 1dhkA1 ALA 489 HB3 -0.18 0.02 -0.05 -0.04 1.41 1.16 1dhkA1 ILE 490 H 0.18 0.78 0.37 -0.55 8.25 9.03 1dhkA1 ILE 490 HA 0.05 0.19 0.89 -0.75 4.18 4.55 1dhkA1 ILE 490 HB -0.09 0.04 -0.08 -0.04 1.89 1.72 1dhkA1 ILE 490 HG12 0.14 0.02 -0.07 -0.04 1.49 1.54 1dhkA1 ILE 490 HG13 -0.03 0.00 -0.15 -0.04 1.21 0.98 1dhkA1 ILE 490 HG23 0.04 0.01 -0.41 -0.04 0.93 0.53 1dhkA1 ILE 490 HD13 -0.20 -0.00 -0.23 -0.04 0.88 0.40 1dhkA1 HIS 491 H -0.10 0.20 0.19 -0.55 8.41 8.16 1dhkA1 HIS 491 HA -0.02 0.24 0.69 -0.75 4.63 4.79 1dhkA1 HIS 491 HB2 -0.18 0.13 0.26 -0.04 3.26 3.43 1dhkA1 HIS 491 HB3 -0.33 0.07 0.04 -0.04 3.20 2.94 1dhkA1 HIS 491 HD2 0.44 -0.01 -0.20 -0.04 6.97 7.16 1dhkA1 HIS 491 HE1 0.42 0.10 -0.16 -0.04 7.75 8.07 1dhkA1 ALA 492 H 0.14 0.78 0.34 -0.55 8.40 9.11 1dhkA1 ALA 492 HA 0.24 0.05 0.36 -0.75 4.34 4.24 1dhkA1 ALA 492 HB3 0.08 0.03 0.19 -0.04 1.41 1.68 1dhkA1 GLU 493 H 0.54 0.08 -0.34 -0.55 8.60 8.33 1dhkA1 GLU 493 HA 0.13 0.24 0.84 -0.75 4.29 4.75 1dhkA1 GLU 493 HB2 0.65 -0.00 0.04 -0.04 2.09 2.73 1dhkA1 GLU 493 HB3 0.37 0.02 0.15 -0.04 1.99 2.50 1dhkA1 GLU 493 HG2 0.17 0.03 -0.01 -0.04 2.34 2.49 1dhkA1 GLU 493 HG3 0.18 -0.05 -0.04 -0.04 2.34 2.39 1dhkA1 SER 494 H -0.10 0.56 -0.11 -0.55 8.46 8.26 1dhkA1 SER 494 HA -0.08 0.20 0.88 -0.75 4.49 4.74 1dhkA1 SER 494 HB2 -0.11 -0.04 0.19 -0.04 3.95 3.95 1dhkA1 SER 494 HB3 -0.44 -0.01 0.06 -0.04 3.93 3.49 1dhkA1 LYS 495 H -0.07 0.19 -0.25 -0.55 8.42 7.74 1dhkA1 LYS 495 HA -0.55 0.00 0.59 -0.75 4.32 3.61 1dhkA1 LYS 495 HB2 -0.53 -0.02 0.03 -0.04 1.87 1.32 1dhkA1 LYS 495 HB3 -0.23 0.08 0.09 -0.04 1.79 1.69 1dhkA1 LYS 495 HG2 -0.40 0.20 -0.10 -0.04 1.46 1.11 1dhkA1 LYS 495 HG3 -1.29 -0.08 -0.13 -0.04 1.46 -0.08 1dhkA1 LYS 495 HD2 -0.23 -0.01 -0.06 -0.04 1.69 1.35 1dhkA1 LYS 495 HD3 -0.17 -0.02 -0.03 -0.04 1.68 1.42 1dhkA1 LYS 495 HE2 -0.21 0.02 -0.17 -0.04 2.99 2.59 1dhkA1 LYS 495 HE3 -0.06 -0.04 -0.06 -0.04 2.99 2.79 1dhkA1 LEU 496 H -0.28 0.64 0.29 -0.55 8.37 8.47 1dhkA1 LEU 496 HA -0.10 0.19 0.36 -0.75 4.35 4.05 1dhkA1 LEU 496 HB2 -0.13 0.10 0.09 -0.04 1.64 1.66 1dhkA1 LEU 496 HB3 -0.08 -0.05 0.07 -0.04 1.64 1.54 1dhkA1 LEU 496 HG -0.06 0.09 -0.12 -0.04 1.64 1.52 1dhkA1 LEU 496 HD13 -0.07 0.02 -0.32 -0.04 0.93 0.51 1dhkA1 LEU 496 HD23 -0.06 -0.05 -0.11 -0.04 0.89 0.62