============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 3 1.000 3.345 -94.592 -39.925 -99.200 -91.000 TYR 15 0.840 2.120 -63.971 -36.481 -99.200 -91.000 HIS 26 0.900 18.240 -76.823 -35.937 -99.200 -91.000 TRP 46 1.040 7.110 -68.893 -44.221 -99.200 -91.000 TRP6 46 1.020 8.082 -68.936 -42.064 -99.200 -91.000 TYR 54 0.840 12.660 -60.383 -35.027 -99.200 -91.000 PHE 71 1.000 12.877 -79.470 -49.426 -99.200 -91.000 PHE 72 1.000 9.469 -72.633 -45.093 -99.200 -91.000 PHE 87 1.000 2.345 -81.216 -37.232 -99.200 -91.000 TYR 97 0.840 -20.549 -63.679 -41.715 -99.200 -91.000 TYR 109 0.840 -9.904 -69.358 -43.461 -99.200 -91.000 TYR 124 0.840 -1.483 -94.832 -40.462 -99.200 -91.000 PHE 145 1.000 -9.908 -86.537 -42.395 -99.200 -91.000 PHE 163 1.000 0.303 -75.651 -24.818 -99.200 -91.000 TYR 200 0.840 6.173 -82.599 -30.807 -99.200 -91.000 HIS 202 0.900 13.574 -87.886 -33.966 -99.200 -91.000 TRP 203 1.040 12.803 -80.574 -29.736 -99.200 -91.000 TRP6 203 1.020 11.321 -81.339 -31.425 -99.200 -91.000 TRP 215 1.040 -14.091 -84.666 -27.182 -99.200 -91.000 TRP6 215 1.020 -14.336 -87.006 -27.393 -99.200 -91.000 PHE 227 1.000 -6.945 -72.826 -14.461 -99.200 -91.000 PHE 266 1.000 1.613 -64.653 -17.843 -99.200 -91.000 PHE 273 1.000 -6.686 -60.413 -20.496 -99.200 -91.000 PHE 278 1.000 -3.189 -64.702 -22.158 -99.200 -91.000 TYR 287 0.840 -20.778 -70.263 -29.260 -99.200 -91.000 TYR 300 0.840 -14.748 -69.459 -12.005 -99.200 -91.000 TRP 301 1.040 -13.793 -70.451 -17.026 -99.200 -91.000 TRP6 301 1.020 -11.643 -70.052 -16.216 -99.200 -91.000 TYR 310 0.840 -13.388 -51.889 -12.465 -99.200 -91.000 PHE 315 1.000 -4.158 -46.065 -17.177 -99.200 -91.000 PHE 324 1.000 -9.069 -29.360 -14.255 -99.200 -91.000 PHE 337 1.000 -1.779 -48.155 -30.799 -99.200 -91.000 PHE 339 1.000 0.777 -58.909 -27.401 -99.200 -91.000 TYR 353 0.840 -9.898 -52.633 -26.907 -99.200 -91.000 TYR 357 0.840 -12.909 -46.816 -22.849 -99.200 -91.000 HIS 364 0.900 -6.510 -31.861 -31.018 -99.200 -91.000 HIS 366 0.900 0.516 -34.744 -30.901 -99.200 -91.000 TYR 368 0.840 8.511 -43.354 -29.464 -99.200 -91.000 HIS 383 0.900 -15.625 -44.947 -36.483 -99.200 -91.000 TYR 400 0.840 12.735 -36.643 -24.876 -99.200 -91.000 HIS 407 0.900 -3.882 -29.855 -21.280 -99.200 -91.000 TRP 415 1.040 7.633 -50.373 -26.195 -99.200 -91.000 TRP6 415 1.020 8.897 -51.862 -27.527 -99.200 -91.000 PHE 418 1.000 7.599 -45.822 -23.520 -99.200 -91.000 TYR 423 0.840 9.704 -39.466 -17.382 -99.200 -91.000 HIS 427 0.900 7.129 -29.895 -14.669 -99.200 -91.000 PHE 435 1.000 -3.079 -34.182 -13.965 -99.200 -91.000 PHE 437 1.000 -3.297 -39.677 -15.418 -99.200 -91.000 HIS 447 0.900 5.037 -43.217 -8.404 -99.200 -91.000 PHE 455 1.000 6.374 -34.781 -15.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3khuD1 SER 0 HA 0.02 -0.06 0.06 -0.75 4.49 3.77 3khuD1 MET 1 H 0.03 0.06 0.06 -0.55 8.47 8.07 3khuD1 MET 1 HA 0.01 0.05 -0.04 -0.75 4.52 3.78 3khuD1 MET 1 HB2 0.01 0.01 0.11 -0.04 2.15 2.24 3khuD1 MET 1 HB3 0.03 -0.08 0.12 -0.04 2.03 2.06 3khuD1 MET 1 HG2 0.01 -0.04 -0.01 -0.04 2.63 2.54 3khuD1 MET 1 HG3 0.03 0.00 -0.15 -0.04 2.56 2.40 3khuD1 MET 1 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 3khuD1 PHE 2 H 0.15 -0.02 -0.02 -0.55 8.34 7.90 3khuD1 PHE 2 HA -0.04 0.05 0.35 -0.75 4.62 4.23 3khuD1 PHE 2 HB2 -0.11 -0.07 0.04 -0.04 3.15 2.97 3khuD1 PHE 2 HB3 -0.00 -0.00 0.02 -0.04 3.06 3.03 3khuD1 PHE 2 HD2 -0.02 -0.04 -0.14 -0.04 7.28 7.04 3khuD1 PHE 2 HE2 0.07 -0.02 -0.09 -0.04 7.38 7.30 3khuD1 PHE 2 HZ 0.14 0.05 0.02 -0.04 7.32 7.49 3khuD1 GLU 3 H -0.92 0.15 0.19 -0.55 8.60 7.47 3khuD1 GLU 3 HA -0.19 0.18 0.93 -0.75 4.29 4.45 3khuD1 GLU 3 HB2 -0.16 0.11 -0.05 -0.04 2.09 1.94 3khuD1 GLU 3 HB3 -0.25 -0.06 0.09 -0.04 1.99 1.72 3khuD1 GLU 3 HG2 -0.10 0.09 -0.25 -0.04 2.34 2.04 3khuD1 GLU 3 HG3 -0.05 0.03 -0.02 -0.04 2.34 2.26 3khuD1 ILE 4 H -0.10 0.23 0.11 -0.55 8.25 7.93 3khuD1 ILE 4 HA -0.10 0.02 0.62 -0.75 4.18 3.96 3khuD1 ILE 4 HB 0.01 0.07 0.08 -0.04 1.89 2.01 3khuD1 ILE 4 HG12 0.20 -0.01 -0.15 -0.04 1.49 1.48 3khuD1 ILE 4 HG13 0.21 -0.03 -0.17 -0.04 1.21 1.18 3khuD1 ILE 4 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.66 3khuD1 ILE 4 HD13 0.07 0.05 -0.24 -0.04 0.88 0.72 3khuD1 LYS 5 H -0.06 0.05 0.29 -0.55 8.42 8.14 3khuD1 LYS 5 HA -0.05 0.26 0.94 -0.75 4.32 4.71 3khuD1 LYS 5 HB2 -0.05 -0.02 0.12 -0.04 1.87 1.88 3khuD1 LYS 5 HB3 -0.04 0.05 0.16 -0.04 1.79 1.92 3khuD1 LYS 5 HG2 -0.08 0.09 -0.31 -0.04 1.46 1.12 3khuD1 LYS 5 HG3 -0.12 0.06 -0.14 -0.04 1.46 1.22 3khuD1 LYS 5 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.58 3khuD1 LYS 5 HD3 -0.04 0.07 0.03 -0.04 1.68 1.70 3khuD1 LYS 5 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 3khuD1 LYS 5 HE3 -0.07 0.01 -0.07 -0.04 2.99 2.82 3khuD1 LYS 6 H -0.01 0.00 0.26 -0.55 8.42 8.12 3khuD1 LYS 6 HA -0.02 0.39 1.00 -0.75 4.32 4.94 3khuD1 LYS 6 HB2 -0.01 -0.09 0.19 -0.04 1.87 1.93 3khuD1 LYS 6 HB3 -0.02 0.04 -0.03 -0.04 1.79 1.74 3khuD1 LYS 6 HG2 -0.02 0.12 -0.04 -0.04 1.46 1.48 3khuD1 LYS 6 HG3 -0.02 -0.09 -0.16 -0.04 1.46 1.15 3khuD1 LYS 6 HD2 -0.02 0.20 -0.05 -0.04 1.69 1.78 3khuD1 LYS 6 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 3khuD1 LYS 6 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3khuD1 LYS 6 HE3 -0.01 0.02 0.02 -0.04 2.99 2.97 3khuD1 ILE 7 H -0.01 0.88 0.39 -0.55 8.25 8.95 3khuD1 ILE 7 HA -0.04 0.20 1.04 -0.75 4.18 4.63 3khuD1 ILE 7 HB 0.01 0.04 0.08 -0.04 1.89 1.98 3khuD1 ILE 7 HG12 -0.06 -0.03 -0.10 -0.04 1.49 1.26 3khuD1 ILE 7 HG13 -0.02 -0.05 -0.41 -0.04 1.21 0.69 3khuD1 ILE 7 HG23 0.11 -0.03 -0.24 -0.04 0.93 0.72 3khuD1 ILE 7 HD13 0.04 0.02 -0.17 -0.04 0.88 0.73 3khuD1 CYS 8 H -0.03 0.71 0.44 -0.55 8.50 9.07 3khuD1 CYS 8 HA -0.01 0.32 0.99 -0.75 4.58 5.13 3khuD1 CYS 8 HB2 -0.02 0.17 -0.15 -0.04 2.97 2.93 3khuD1 CYS 8 HB3 -0.02 0.01 0.09 -0.04 2.97 3.02 3khuD1 CYS 9 H -0.00 0.62 0.24 -0.55 8.50 8.81 3khuD1 CYS 9 HA 0.16 0.20 1.08 -0.75 4.58 5.27 3khuD1 CYS 9 HB2 0.12 0.05 -0.09 -0.04 2.97 3.00 3khuD1 CYS 9 HB3 -0.05 -0.03 0.07 -0.04 2.97 2.92 3khuD1 ILE 10 H 0.07 0.75 0.22 -0.55 8.25 8.74 3khuD1 ILE 10 HA 0.02 0.09 0.65 -0.75 4.18 4.19 3khuD1 ILE 10 HB 0.05 -0.10 0.25 -0.04 1.89 2.04 3khuD1 ILE 10 HG12 0.03 -0.01 -0.10 -0.04 1.49 1.36 3khuD1 ILE 10 HG13 0.04 0.12 -0.05 -0.04 1.21 1.28 3khuD1 ILE 10 HG23 0.03 -0.03 -0.11 -0.04 0.93 0.77 3khuD1 ILE 10 HD13 0.04 0.00 -0.07 -0.04 0.88 0.81 3khuD1 GLY 11 H 0.02 0.89 0.30 -0.55 8.43 9.09 3khuD1 GLY 11 HA2 0.02 -0.16 0.42 -0.51 4.01 3.79 3khuD1 GLY 11 HA3 0.02 0.22 0.72 -0.51 4.01 4.46 3khuD1 ALA 12 H 0.08 0.08 0.04 -0.55 8.40 8.06 3khuD1 ALA 12 HA -0.05 0.21 0.59 -0.75 4.34 4.33 3khuD1 ALA 12 HB3 0.07 0.03 -0.05 -0.04 1.41 1.42 3khuD1 GLY 13 H 0.10 0.18 -0.36 -0.55 8.43 7.80 3khuD1 GLY 13 HA2 0.20 0.27 0.57 -0.51 4.01 4.54 3khuD1 GLY 13 HA3 0.16 -0.03 0.30 -0.51 4.01 3.93 3khuD1 TYR 14 H 0.39 0.13 0.12 -0.55 8.29 8.37 3khuD1 TYR 14 HA 0.12 0.00 0.30 -0.75 4.56 4.23 3khuD1 TYR 14 HB2 0.04 -0.07 0.11 -0.04 3.06 3.11 3khuD1 TYR 14 HB3 0.04 0.00 -0.03 -0.04 2.98 2.95 3khuD1 TYR 14 HD2 0.04 -0.04 0.05 -0.04 7.15 7.17 3khuD1 TYR 14 HE2 0.04 0.01 0.05 -0.04 6.85 6.90 3khuD1 VAL 15 H 0.15 -0.02 -0.21 -0.55 8.24 7.61 3khuD1 VAL 15 HA 0.06 0.20 0.60 -0.75 4.13 4.24 3khuD1 VAL 15 HB 0.02 -0.07 0.03 -0.04 2.12 2.07 3khuD1 VAL 15 HG13 -0.04 0.05 -0.25 -0.04 0.97 0.68 3khuD1 VAL 15 HG23 0.03 -0.02 -0.03 -0.04 0.95 0.89 3khuD1 GLY 16 H 0.03 -0.09 -0.15 -0.55 8.43 7.68 3khuD1 GLY 16 HA2 -0.12 0.08 0.19 -0.51 4.01 3.65 3khuD1 GLY 16 HA3 -0.05 0.30 0.29 -0.51 4.01 4.03 3khuD1 GLY 17 H 0.01 0.28 -0.25 -0.55 8.43 7.92 3khuD1 GLY 17 HA2 -0.50 0.09 0.31 -0.51 4.01 3.40 3khuD1 GLY 17 HA3 -0.58 0.08 0.16 -0.51 4.01 3.17 3khuD1 PRO 18 HA 0.04 0.07 0.34 -0.51 4.44 4.38 3khuD1 PRO 18 HB2 0.05 0.07 -0.03 -0.04 2.28 2.33 3khuD1 PRO 18 HB3 0.06 -0.04 -0.03 -0.04 2.02 1.96 3khuD1 PRO 18 HG2 0.13 0.15 0.08 -0.04 2.03 2.35 3khuD1 PRO 18 HG3 0.21 -0.03 -0.02 -0.04 2.03 2.15 3khuD1 PRO 18 HD2 0.10 0.08 -0.43 -0.04 3.68 3.39 3khuD1 PRO 18 HD3 0.34 0.09 -0.01 -0.04 3.65 4.02 3khuD1 THR 19 H -0.03 0.42 -0.33 -0.55 8.28 7.79 3khuD1 THR 19 HA 0.00 0.04 0.24 -0.75 4.39 3.93 3khuD1 THR 19 HB -0.16 0.01 0.04 -0.04 4.32 4.17 3khuD1 THR 19 HG23 -0.06 0.01 -0.14 -0.04 1.22 0.99 3khuD1 CYS 20 H -0.16 0.51 -0.18 -0.55 8.50 8.13 3khuD1 CYS 20 HA -0.11 0.05 0.36 -0.75 4.58 4.13 3khuD1 CYS 20 HB2 -0.21 0.19 0.08 -0.04 2.97 3.00 3khuD1 CYS 20 HB3 -0.17 -0.02 -0.08 -0.04 2.97 2.66 3khuD1 SER 21 H -0.14 0.51 -0.29 -0.55 8.46 8.00 3khuD1 SER 21 HA -0.13 0.06 0.52 -0.75 4.49 4.18 3khuD1 SER 21 HB2 -0.04 0.02 0.08 -0.04 3.95 3.98 3khuD1 SER 21 HB3 -0.01 -0.04 -0.11 -0.04 3.93 3.73 3khuD1 VAL 22 H -0.10 0.54 -0.14 -0.55 8.24 7.99 3khuD1 VAL 22 HA -0.18 0.02 0.36 -0.75 4.13 3.57 3khuD1 VAL 22 HB -0.10 0.10 0.08 -0.04 2.12 2.16 3khuD1 VAL 22 HG13 -0.46 0.01 -0.25 -0.04 0.97 0.23 3khuD1 VAL 22 HG23 -0.09 -0.02 -0.03 -0.04 0.95 0.77 3khuD1 ILE 23 H -0.16 0.42 -0.19 -0.55 8.25 7.77 3khuD1 ILE 23 HA -0.43 0.06 0.28 -0.75 4.18 3.34 3khuD1 ILE 23 HB -0.07 0.03 0.06 -0.04 1.89 1.87 3khuD1 ILE 23 HG12 0.17 0.02 -0.08 -0.04 1.49 1.55 3khuD1 ILE 23 HG13 0.02 0.14 -0.01 -0.04 1.21 1.32 3khuD1 ILE 23 HG23 -0.01 0.01 -0.22 -0.04 0.93 0.68 3khuD1 ILE 23 HD13 0.07 -0.04 -0.15 -0.04 0.88 0.71 3khuD1 ALA 24 H -0.14 0.39 -0.30 -0.55 8.40 7.81 3khuD1 ALA 24 HA -0.11 0.17 0.30 -0.75 4.34 3.94 3khuD1 ALA 24 HB3 -0.12 -0.00 0.01 -0.04 1.41 1.25 3khuD1 HIS 25 H -0.06 0.44 -0.23 -0.55 8.41 8.01 3khuD1 HIS 25 HA -0.13 0.02 0.40 -0.75 4.63 4.17 3khuD1 HIS 25 HB2 -0.14 0.00 0.06 -0.04 3.26 3.15 3khuD1 HIS 25 HB3 -0.24 0.09 0.10 -0.04 3.20 3.11 3khuD1 HIS 25 HD2 -0.20 0.02 -0.14 -0.04 6.97 6.60 3khuD1 HIS 25 HE1 -0.05 -0.04 0.01 -0.04 7.75 7.62 3khuD1 MET 26 H -0.31 0.43 -0.33 -0.55 8.47 7.71 3khuD1 MET 26 HA -0.26 0.07 0.65 -0.75 4.52 4.22 3khuD1 MET 26 HB2 -0.78 0.05 -0.01 -0.04 2.15 1.38 3khuD1 MET 26 HB3 -0.11 -0.02 -0.03 -0.04 2.03 1.83 3khuD1 MET 26 HG2 -0.59 0.05 -0.07 -0.04 2.63 1.98 3khuD1 MET 26 HG3 -1.83 -0.04 -0.08 -0.04 2.56 0.56 3khuD1 MET 26 HE3 -0.13 -0.02 -0.03 -0.04 2.10 1.88 3khuD1 CYS 27 H -0.19 0.32 -0.34 -0.55 8.50 7.75 3khuD1 CYS 27 HA -0.18 0.13 0.87 -0.75 4.58 4.65 3khuD1 CYS 27 HB2 -0.18 0.01 0.14 -0.04 2.97 2.90 3khuD1 CYS 27 HB3 -0.40 -0.11 0.09 -0.04 2.97 2.51 3khuD1 PRO 28 HA -0.08 0.18 0.30 -0.51 4.44 4.33 3khuD1 PRO 28 HB2 -0.03 -0.04 -0.05 -0.04 2.28 2.12 3khuD1 PRO 28 HB3 -0.06 0.01 0.08 -0.04 2.02 2.01 3khuD1 PRO 28 HG2 -0.03 -0.03 0.04 -0.04 2.03 1.96 3khuD1 PRO 28 HG3 -0.09 0.11 0.01 -0.04 2.03 2.01 3khuD1 PRO 28 HD2 -0.02 0.02 0.12 -0.04 3.68 3.75 3khuD1 PRO 28 HD3 -0.07 0.32 -0.31 -0.04 3.65 3.55 3khuD1 GLU 29 H -0.05 0.07 -0.34 -0.55 8.60 7.73 3khuD1 GLU 29 HA -0.02 0.13 0.62 -0.75 4.29 4.26 3khuD1 GLU 29 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 3khuD1 GLU 29 HB3 0.00 -0.04 0.04 -0.04 1.99 1.94 3khuD1 GLU 29 HG2 -0.01 0.03 -0.17 -0.04 2.34 2.14 3khuD1 GLU 29 HG3 0.03 -0.05 -0.02 -0.04 2.34 2.26 3khuD1 ILE 30 H -0.08 0.49 -0.22 -0.55 8.25 7.89 3khuD1 ILE 30 HA -0.04 0.22 0.97 -0.75 4.18 4.59 3khuD1 ILE 30 HB -0.09 0.09 0.02 -0.04 1.89 1.87 3khuD1 ILE 30 HG12 -0.06 0.13 -0.03 -0.04 1.49 1.48 3khuD1 ILE 30 HG13 -0.12 -0.13 -0.14 -0.04 1.21 0.78 3khuD1 ILE 30 HG23 -0.04 -0.06 -0.45 -0.04 0.93 0.34 3khuD1 ILE 30 HD13 -0.12 -0.03 -0.07 -0.04 0.88 0.62 3khuD1 ARG 31 H -0.01 0.55 0.34 -0.55 8.46 8.78 3khuD1 ARG 31 HA 0.05 0.23 0.83 -0.75 4.34 4.70 3khuD1 ARG 31 HB2 0.02 0.05 0.15 -0.04 1.90 2.08 3khuD1 ARG 31 HB3 0.00 -0.10 0.25 -0.04 1.80 1.90 3khuD1 ARG 31 HG2 0.10 -0.04 -0.23 -0.04 1.67 1.47 3khuD1 ARG 31 HG3 0.17 0.06 -0.02 -0.04 1.67 1.85 3khuD1 ARG 31 HD2 -0.05 0.02 -0.02 -0.04 3.22 3.13 3khuD1 ARG 31 HD3 -0.06 -0.05 -0.07 -0.04 3.22 3.01 3khuD1 VAL 32 H 0.04 0.85 0.38 -0.55 8.24 8.96 3khuD1 VAL 32 HA -0.02 0.15 1.03 -0.75 4.13 4.54 3khuD1 VAL 32 HB -0.12 -0.01 0.22 -0.04 2.12 2.17 3khuD1 VAL 32 HG13 -0.09 -0.02 -0.16 -0.04 0.97 0.65 3khuD1 VAL 32 HG23 -0.05 0.06 -0.24 -0.04 0.95 0.68 3khuD1 THR 33 H -0.03 0.74 0.32 -0.55 8.28 8.76 3khuD1 THR 33 HA -0.06 0.22 1.05 -0.75 4.39 4.85 3khuD1 THR 33 HB -0.03 -0.01 0.14 -0.04 4.32 4.38 3khuD1 THR 33 HG23 -0.02 -0.04 -0.25 -0.04 1.22 0.87 3khuD1 VAL 34 H -0.34 0.88 0.39 -0.55 8.24 8.61 3khuD1 VAL 34 HA -0.13 0.09 0.81 -0.75 4.13 4.15 3khuD1 VAL 34 HB -0.59 -0.02 0.14 -0.04 2.12 1.61 3khuD1 VAL 34 HG13 -0.19 -0.03 -0.22 -0.04 0.97 0.48 3khuD1 VAL 34 HG23 -0.49 0.03 -0.11 -0.04 0.95 0.34 3khuD1 VAL 35 H -0.03 0.72 0.34 -0.55 8.24 8.73 3khuD1 VAL 35 HA 0.03 0.36 1.11 -0.75 4.13 4.87 3khuD1 VAL 35 HB 0.02 -0.06 -0.10 -0.04 2.12 1.94 3khuD1 VAL 35 HG13 -0.00 0.03 -0.43 -0.04 0.97 0.52 3khuD1 VAL 35 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.73 3khuD1 ASP 36 H 0.05 0.51 0.23 -0.55 8.40 8.64 3khuD1 ASP 36 HA 0.03 0.00 0.71 -0.75 4.63 4.62 3khuD1 ASP 36 HB2 0.09 0.07 -0.34 -0.04 2.71 2.50 3khuD1 ASP 36 HB3 0.10 0.13 -0.08 -0.04 2.70 2.81 3khuD1 VAL 37 H 0.02 0.11 0.15 -0.55 8.24 7.96 3khuD1 VAL 37 HA 0.03 0.21 0.71 -0.75 4.13 4.33 3khuD1 VAL 37 HB 0.02 0.05 0.07 -0.04 2.12 2.23 3khuD1 VAL 37 HG13 0.02 0.02 0.05 -0.04 0.97 1.02 3khuD1 VAL 37 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.90 3khuD1 ASN 38 H 0.03 -0.01 -0.11 -0.55 8.53 7.90 3khuD1 ASN 38 HA 0.03 0.14 0.61 -0.75 4.76 4.78 3khuD1 ASN 38 HB2 0.02 0.04 0.10 -0.04 2.88 3.00 3khuD1 ASN 38 HB3 0.05 -0.03 0.15 -0.04 2.79 2.93 3khuD1 ASN 38 HD21 0.01 0.08 -0.00 -0.04 7.03 7.08 3khuD1 ASN 38 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 3khuD1 GLU 39 H 0.03 0.29 0.23 -0.55 8.60 8.60 3khuD1 GLU 39 HA 0.05 0.10 0.34 -0.75 4.29 4.02 3khuD1 GLU 39 HB2 0.03 0.10 0.17 -0.04 2.09 2.35 3khuD1 GLU 39 HB3 0.02 -0.01 0.10 -0.04 1.99 2.06 3khuD1 GLU 39 HG2 0.03 -0.01 -0.05 -0.04 2.34 2.27 3khuD1 GLU 39 HG3 0.04 0.00 0.05 -0.04 2.34 2.38 3khuD1 SER 40 H 0.02 0.10 -0.05 -0.55 8.46 7.98 3khuD1 SER 40 HA 0.00 0.14 0.40 -0.75 4.49 4.27 3khuD1 SER 40 HB2 0.00 0.05 0.09 -0.04 3.95 4.05 3khuD1 SER 40 HB3 0.00 -0.07 0.05 -0.04 3.93 3.86 3khuD1 ARG 41 H 0.03 0.04 -0.38 -0.55 8.46 7.60 3khuD1 ARG 41 HA -0.06 0.10 0.43 -0.75 4.34 4.05 3khuD1 ARG 41 HB2 0.02 -0.05 0.06 -0.04 1.90 1.89 3khuD1 ARG 41 HB3 0.10 0.05 0.07 -0.04 1.80 1.98 3khuD1 ARG 41 HG2 0.33 0.06 -0.14 -0.04 1.67 1.89 3khuD1 ARG 41 HG3 -0.07 0.01 0.04 -0.04 1.67 1.61 3khuD1 ARG 41 HD2 0.09 -0.12 -0.02 -0.04 3.22 3.13 3khuD1 ARG 41 HD3 0.21 0.21 -0.05 -0.04 3.22 3.55 3khuD1 ILE 42 H 0.12 0.37 -0.13 -0.55 8.25 8.06 3khuD1 ILE 42 HA 0.33 0.03 0.41 -0.75 4.18 4.20 3khuD1 ILE 42 HB 0.11 0.09 0.06 -0.04 1.89 2.11 3khuD1 ILE 42 HG12 0.14 0.02 -0.07 -0.04 1.49 1.54 3khuD1 ILE 42 HG13 0.11 0.03 -0.27 -0.04 1.21 1.04 3khuD1 ILE 42 HG23 0.15 -0.03 -0.38 -0.04 0.93 0.64 3khuD1 ILE 42 HD13 0.20 -0.05 -0.14 -0.04 0.88 0.85 3khuD1 ASN 43 H 0.06 0.53 -0.15 -0.55 8.53 8.42 3khuD1 ASN 43 HA 0.04 0.06 0.39 -0.75 4.76 4.50 3khuD1 ASN 43 HB2 0.00 0.09 0.14 -0.04 2.88 3.07 3khuD1 ASN 43 HB3 0.00 0.00 -0.03 -0.04 2.79 2.73 3khuD1 ASN 43 HD21 0.02 -0.05 -0.07 -0.04 7.03 6.89 3khuD1 ASN 43 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.63 3khuD1 ALA 44 H -0.05 0.40 -0.20 -0.55 8.40 8.01 3khuD1 ALA 44 HA -0.12 0.03 0.36 -0.75 4.34 3.85 3khuD1 ALA 44 HB3 -0.24 0.02 0.12 -0.04 1.41 1.27 3khuD1 TRP 45 H -0.06 0.44 -0.14 -0.55 7.97 7.66 3khuD1 TRP 45 HA -0.40 -0.02 0.54 -0.75 4.62 3.98 3khuD1 TRP 45 HB2 -0.49 0.12 0.13 -0.04 3.23 2.95 3khuD1 TRP 45 HB3 -2.03 -0.01 -0.01 -0.04 3.23 1.14 3khuD1 TRP 45 HD1 -0.08 -0.02 -0.19 -0.04 7.22 6.89 3khuD1 TRP 45 HE1 -0.03 0.33 0.05 -0.04 10.20 10.52 3khuD1 TRP 45 HE3 -0.55 0.11 0.03 -0.04 7.59 7.14 3khuD1 TRP 45 HZ2 -0.06 0.02 -0.19 -0.04 7.44 7.17 3khuD1 TRP 45 HZ3 -0.08 0.02 -0.11 -0.04 7.13 6.93 3khuD1 TRP 45 HH2 -0.06 -0.05 -0.14 -0.04 7.19 6.91 3khuD1 ASN 46 H 0.02 0.33 -0.34 -0.55 8.53 7.99 3khuD1 ASN 46 HA 0.04 0.10 0.75 -0.75 4.76 4.89 3khuD1 ASN 46 HB2 0.06 0.02 0.15 -0.04 2.88 3.07 3khuD1 ASN 46 HB3 0.06 -0.06 0.19 -0.04 2.79 2.94 3khuD1 ASN 46 HD21 0.20 0.33 0.07 -0.04 7.03 7.60 3khuD1 ASN 46 HD22 0.12 -0.11 -0.09 -0.04 7.74 7.62 3khuD1 SER 47 H -0.07 0.31 -0.59 -0.55 8.46 7.57 3khuD1 SER 47 HA -0.02 0.15 0.74 -0.75 4.49 4.60 3khuD1 SER 47 HB2 -0.04 -0.08 0.11 -0.04 3.95 3.90 3khuD1 SER 47 HB3 -0.05 0.10 -0.04 -0.04 3.93 3.90 3khuD1 PRO 48 HA -0.03 0.18 0.69 -0.51 4.44 4.77 3khuD1 PRO 48 HB2 -0.03 -0.02 -0.03 -0.04 2.28 2.16 3khuD1 PRO 48 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 3khuD1 PRO 48 HG2 -0.02 0.01 0.06 -0.04 2.03 2.04 3khuD1 PRO 48 HG3 -0.01 0.09 0.04 -0.04 2.03 2.10 3khuD1 PRO 48 HD2 -0.03 0.04 0.18 -0.04 3.68 3.82 3khuD1 PRO 48 HD3 -0.02 0.17 0.19 -0.04 3.65 3.95 3khuD1 THR 49 H -0.07 0.14 -0.20 -0.55 8.28 7.60 3khuD1 THR 49 HA -0.07 0.12 0.89 -0.75 4.39 4.57 3khuD1 THR 49 HB -0.08 -0.02 0.12 -0.04 4.32 4.30 3khuD1 THR 49 HG23 -0.08 0.00 -0.12 -0.04 1.22 0.98 3khuD1 LEU 50 H -0.13 0.11 -0.05 -0.55 8.37 7.75 3khuD1 LEU 50 HA -0.42 0.30 0.25 -0.75 4.35 3.73 3khuD1 LEU 50 HB2 -0.22 -0.05 0.07 -0.04 1.64 1.40 3khuD1 LEU 50 HB3 -0.61 -0.10 0.02 -0.04 1.64 0.92 3khuD1 LEU 50 HG -0.10 0.02 -0.01 -0.04 1.64 1.51 3khuD1 LEU 50 HD13 0.03 -0.04 -0.07 -0.04 0.93 0.81 3khuD1 LEU 50 HD23 -0.12 0.06 -0.00 -0.04 0.89 0.79 3khuD1 PRO 51 HA -0.30 0.13 0.35 -0.51 4.44 4.11 3khuD1 PRO 51 HB2 -0.40 -0.08 0.00 -0.04 2.28 1.77 3khuD1 PRO 51 HB3 -0.38 0.03 0.09 -0.04 2.02 1.72 3khuD1 PRO 51 HG2 -1.50 -0.02 -0.04 -0.04 2.03 0.43 3khuD1 PRO 51 HG3 -1.16 0.14 0.05 -0.04 2.03 1.01 3khuD1 PRO 51 HD2 -1.74 0.08 0.06 -0.04 3.68 2.04 3khuD1 PRO 51 HD3 -0.84 0.22 -0.28 -0.04 3.65 2.71 3khuD1 ILE 52 H -0.67 0.19 -0.35 -0.55 8.25 6.87 3khuD1 ILE 52 HA -0.32 0.10 0.77 -0.75 4.18 3.97 3khuD1 ILE 52 HB -0.30 0.04 -0.02 -0.04 1.89 1.57 3khuD1 ILE 52 HG12 -0.42 0.03 -0.29 -0.04 1.49 0.77 3khuD1 ILE 52 HG13 -0.11 -0.00 -0.24 -0.04 1.21 0.82 3khuD1 ILE 52 HG23 -0.20 -0.02 -0.23 -0.04 0.93 0.44 3khuD1 ILE 52 HD13 -0.93 0.02 -0.07 -0.04 0.88 -0.14 3khuD1 TYR 53 H 0.00 0.12 0.04 -0.55 8.29 7.90 3khuD1 TYR 53 HA -0.09 0.22 0.97 -0.75 4.56 4.90 3khuD1 TYR 53 HB2 -0.06 0.10 0.03 -0.04 3.06 3.09 3khuD1 TYR 53 HB3 -0.02 -0.09 0.13 -0.04 2.98 2.97 3khuD1 TYR 53 HD2 -0.01 -0.01 -0.04 -0.04 7.15 7.05 3khuD1 TYR 53 HE2 0.00 0.02 -0.04 -0.04 6.85 6.79 3khuD1 GLU 54 H -0.46 0.34 0.11 -0.55 8.60 8.04 3khuD1 GLU 54 HA -0.42 0.13 0.59 -0.75 4.29 3.83 3khuD1 GLU 54 HB2 -0.13 0.02 -0.01 -0.04 2.09 1.92 3khuD1 GLU 54 HB3 -0.13 0.05 -0.01 -0.04 1.99 1.86 3khuD1 GLU 54 HG2 -0.06 0.12 -0.24 -0.04 2.34 2.12 3khuD1 GLU 54 HG3 -0.00 0.04 -0.05 -0.04 2.34 2.28 3khuD1 PRO 55 HA -0.15 0.03 0.59 -0.51 4.44 4.40 3khuD1 PRO 55 HB2 -0.05 0.03 0.08 -0.04 2.28 2.30 3khuD1 PRO 55 HB3 -0.00 0.08 0.14 -0.04 2.02 2.20 3khuD1 PRO 55 HG2 -0.02 0.28 0.20 -0.04 2.03 2.45 3khuD1 PRO 55 HG3 0.03 0.06 0.14 -0.04 2.03 2.22 3khuD1 PRO 55 HD2 -0.16 -0.01 0.21 -0.04 3.68 3.68 3khuD1 PRO 55 HD3 -0.37 0.14 0.12 -0.04 3.65 3.50 3khuD1 GLY 56 H -0.05 0.16 0.23 -0.55 8.43 8.22 3khuD1 GLY 56 HA2 -0.04 0.06 0.37 -0.51 4.01 3.89 3khuD1 GLY 56 HA3 -0.05 0.17 0.34 -0.51 4.01 3.96 3khuD1 LEU 57 H -0.11 0.38 -0.44 -0.55 8.37 7.66 3khuD1 LEU 57 HA -0.04 0.13 0.32 -0.75 4.35 4.02 3khuD1 LEU 57 HB2 -0.05 -0.05 -0.01 -0.04 1.64 1.49 3khuD1 LEU 57 HB3 -0.09 0.05 0.14 -0.04 1.64 1.70 3khuD1 LEU 57 HG 0.10 0.05 -0.27 -0.04 1.64 1.48 3khuD1 LEU 57 HD13 0.15 -0.00 -0.04 -0.04 0.93 0.99 3khuD1 LEU 57 HD23 0.11 0.01 -0.08 -0.04 0.89 0.89 3khuD1 LYS 58 H -0.04 0.09 0.02 -0.55 8.42 7.94 3khuD1 LYS 58 HA 0.00 0.14 0.48 -0.75 4.32 4.19 3khuD1 LYS 58 HB2 0.01 -0.04 0.16 -0.04 1.87 1.96 3khuD1 LYS 58 HB3 0.00 -0.03 0.06 -0.04 1.79 1.78 3khuD1 LYS 58 HG2 -0.00 0.04 0.02 -0.04 1.46 1.48 3khuD1 LYS 58 HG3 -0.01 0.05 0.09 -0.04 1.46 1.55 3khuD1 LYS 58 HD2 0.02 -0.07 0.04 -0.04 1.69 1.64 3khuD1 LYS 58 HD3 0.00 0.00 -0.03 -0.04 1.68 1.62 3khuD1 LYS 58 HE2 -0.01 0.08 0.10 -0.04 2.99 3.12 3khuD1 LYS 58 HE3 -0.01 0.03 0.11 -0.04 2.99 3.08 3khuD1 GLU 59 H -0.03 0.01 -0.34 -0.55 8.60 7.70 3khuD1 GLU 59 HA -0.02 0.10 0.28 -0.75 4.29 3.90 3khuD1 GLU 59 HB2 -0.05 0.11 -0.02 -0.04 2.09 2.08 3khuD1 GLU 59 HB3 -0.02 0.03 0.06 -0.04 1.99 2.02 3khuD1 GLU 59 HG2 -0.05 0.10 0.07 -0.04 2.34 2.43 3khuD1 GLU 59 HG3 -0.02 0.05 0.04 -0.04 2.34 2.36 3khuD1 VAL 60 H -0.09 0.26 -0.23 -0.55 8.24 7.63 3khuD1 VAL 60 HA -0.32 0.11 0.46 -0.75 4.13 3.63 3khuD1 VAL 60 HB -0.09 -0.01 0.13 -0.04 2.12 2.11 3khuD1 VAL 60 HG13 -0.20 -0.00 -0.31 -0.04 0.97 0.42 3khuD1 VAL 60 HG23 -0.26 0.05 0.01 -0.04 0.95 0.71 3khuD1 VAL 61 H 0.00 0.52 -0.05 -0.55 8.24 8.16 3khuD1 VAL 61 HA 0.05 0.04 0.43 -0.75 4.13 3.90 3khuD1 VAL 61 HB 0.08 0.08 0.19 -0.04 2.12 2.42 3khuD1 VAL 61 HG13 0.18 0.01 -0.06 -0.04 0.97 1.06 3khuD1 VAL 61 HG23 0.24 0.00 0.01 -0.04 0.95 1.16 3khuD1 GLU 62 H 0.01 0.55 -0.05 -0.55 8.60 8.57 3khuD1 GLU 62 HA 0.01 0.05 0.38 -0.75 4.29 3.98 3khuD1 GLU 62 HB2 -0.00 0.00 0.10 -0.04 2.09 2.15 3khuD1 GLU 62 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 3khuD1 GLU 62 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 3khuD1 GLU 62 HG3 0.01 0.08 0.11 -0.04 2.34 2.49 3khuD1 SER 63 H -0.01 0.28 -0.47 -0.55 8.46 7.72 3khuD1 SER 63 HA 0.02 0.01 0.44 -0.75 4.49 4.20 3khuD1 SER 63 HB2 0.10 -0.06 0.13 -0.04 3.95 4.09 3khuD1 SER 63 HB3 0.02 0.04 0.16 -0.04 3.93 4.11 3khuD1 CYS 64 H -0.00 0.24 -0.27 -0.55 8.50 7.92 3khuD1 CYS 64 HA -0.04 0.16 0.75 -0.75 4.58 4.69 3khuD1 CYS 64 HB2 -0.08 -0.13 0.06 -0.04 2.97 2.78 3khuD1 CYS 64 HB3 -0.00 0.12 -0.23 -0.04 2.97 2.82 3khuD1 ARG 65 H -0.02 0.58 0.24 -0.55 8.46 8.71 3khuD1 ARG 65 HA -0.18 0.10 0.68 -0.75 4.34 4.18 3khuD1 ARG 65 HB2 0.10 0.02 0.13 -0.04 1.90 2.11 3khuD1 ARG 65 HB3 0.02 -0.00 0.10 -0.04 1.80 1.88 3khuD1 ARG 65 HG2 0.02 0.00 -0.07 -0.04 1.67 1.58 3khuD1 ARG 65 HG3 0.19 -0.06 0.03 -0.04 1.67 1.79 3khuD1 ARG 65 HD2 0.13 -0.07 0.03 -0.04 3.22 3.28 3khuD1 ARG 65 HD3 0.15 0.07 0.02 -0.04 3.22 3.42 3khuD1 GLY 66 H -0.56 0.56 0.34 -0.55 8.43 8.23 3khuD1 GLY 66 HA2 -0.19 -0.05 0.38 -0.51 4.01 3.64 3khuD1 GLY 66 HA3 -0.07 0.11 0.65 -0.51 4.01 4.19 3khuD1 LYS 67 H -0.25 0.39 -0.45 -0.55 8.42 7.56 3khuD1 LYS 67 HA -0.00 0.11 0.79 -0.75 4.32 4.47 3khuD1 LYS 67 HB2 -0.08 -0.00 0.19 -0.04 1.87 1.94 3khuD1 LYS 67 HB3 -0.03 -0.01 0.05 -0.04 1.79 1.77 3khuD1 LYS 67 HG2 -0.02 -0.04 -0.14 -0.04 1.46 1.21 3khuD1 LYS 67 HG3 -0.06 0.09 -0.25 -0.04 1.46 1.20 3khuD1 LYS 67 HD2 -0.03 0.17 0.04 -0.04 1.69 1.83 3khuD1 LYS 67 HD3 -0.02 -0.06 0.01 -0.04 1.68 1.58 3khuD1 LYS 67 HE2 -0.01 -0.09 -0.03 -0.04 2.99 2.83 3khuD1 LYS 67 HE3 -0.02 0.05 -0.08 -0.04 2.99 2.91 3khuD1 ASN 68 H -0.16 0.27 0.25 -0.55 8.53 8.35 3khuD1 ASN 68 HA 0.12 0.16 0.75 -0.75 4.76 5.04 3khuD1 ASN 68 HB2 -0.00 0.12 0.19 -0.04 2.88 3.14 3khuD1 ASN 68 HB3 -0.01 0.07 0.01 -0.04 2.79 2.81 3khuD1 ASN 68 HD21 -0.09 0.35 0.04 -0.04 7.03 7.28 3khuD1 ASN 68 HD22 -0.06 0.43 0.17 -0.04 7.74 8.24 3khuD1 LEU 69 H -0.47 0.26 0.21 -0.55 8.37 7.83 3khuD1 LEU 69 HA -0.25 0.32 1.02 -0.75 4.35 4.69 3khuD1 LEU 69 HB2 -0.19 0.06 -0.06 -0.04 1.64 1.41 3khuD1 LEU 69 HB3 -0.22 -0.01 -0.23 -0.04 1.64 1.15 3khuD1 LEU 69 HG -0.35 -0.07 -0.31 -0.04 1.64 0.87 3khuD1 LEU 69 HD13 -0.51 0.03 -0.08 -0.04 0.93 0.33 3khuD1 LEU 69 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 3khuD1 PHE 70 H -0.22 0.67 0.40 -0.55 8.34 8.63 3khuD1 PHE 70 HA -0.06 0.12 0.97 -0.75 4.62 4.89 3khuD1 PHE 70 HB2 -0.12 -0.01 -0.01 -0.04 3.15 2.97 3khuD1 PHE 70 HB3 -0.05 -0.03 -0.07 -0.04 3.06 2.87 3khuD1 PHE 70 HD2 -0.04 0.02 -0.21 -0.04 7.28 7.01 3khuD1 PHE 70 HE2 -0.02 0.07 -0.18 -0.04 7.38 7.21 3khuD1 PHE 70 HZ -0.02 0.22 -0.26 -0.04 7.32 7.23 3khuD1 PHE 71 H 0.27 0.26 0.17 -0.55 8.34 8.49 3khuD1 PHE 71 HA -0.03 0.33 1.01 -0.75 4.62 5.17 3khuD1 PHE 71 HB2 0.08 0.05 0.07 -0.04 3.15 3.31 3khuD1 PHE 71 HB3 0.04 -0.07 0.03 -0.04 3.06 3.02 3khuD1 PHE 71 HD2 -0.28 -0.02 -0.09 -0.04 7.28 6.85 3khuD1 PHE 71 HE2 -0.80 -0.03 -0.08 -0.04 7.38 6.43 3khuD1 PHE 71 HZ -0.39 -0.01 -0.08 -0.04 7.32 6.80 3khuD1 SER 72 H 0.10 0.60 0.30 -0.55 8.46 8.91 3khuD1 SER 72 HA 0.11 0.14 0.80 -0.75 4.49 4.79 3khuD1 SER 72 HB2 0.07 0.16 -0.29 -0.04 3.95 3.85 3khuD1 SER 72 HB3 0.03 0.07 -0.21 -0.04 3.93 3.78 3khuD1 THR 73 H 0.06 0.22 0.14 -0.55 8.28 8.15 3khuD1 THR 73 HA 0.05 0.21 0.88 -0.75 4.39 4.77 3khuD1 THR 73 HB 0.04 0.02 0.18 -0.04 4.32 4.51 3khuD1 THR 73 HG23 0.06 0.01 -0.05 -0.04 1.22 1.20 3khuD1 ASN 74 H 0.02 0.10 -0.22 -0.55 8.53 7.89 3khuD1 ASN 74 HA 0.01 0.11 0.55 -0.75 4.76 4.68 3khuD1 ASN 74 HB2 0.01 0.05 0.06 -0.04 2.88 2.95 3khuD1 ASN 74 HB3 -0.00 0.06 0.11 -0.04 2.79 2.91 3khuD1 ASN 74 HD21 -0.01 0.06 -0.02 -0.04 7.03 7.01 3khuD1 ASN 74 HD22 -0.01 0.07 -0.01 -0.04 7.74 7.74 3khuD1 ILE 75 H 0.01 0.43 0.11 -0.55 8.25 8.26 3khuD1 ILE 75 HA 0.01 0.06 0.11 -0.75 4.18 3.60 3khuD1 ILE 75 HB 0.02 0.01 0.07 -0.04 1.89 1.95 3khuD1 ILE 75 HG12 0.02 -0.08 -0.19 -0.04 1.49 1.19 3khuD1 ILE 75 HG13 0.02 0.19 -0.13 -0.04 1.21 1.24 3khuD1 ILE 75 HG23 0.02 0.01 -0.19 -0.04 0.93 0.73 3khuD1 ILE 75 HD13 0.02 -0.03 -0.16 -0.04 0.88 0.68 3khuD1 ASP 76 H 0.00 0.07 -0.11 -0.55 8.40 7.82 3khuD1 ASP 76 HA -0.00 0.13 0.22 -0.75 4.63 4.23 3khuD1 ASP 76 HB2 -0.00 -0.06 0.05 -0.04 2.71 2.66 3khuD1 ASP 76 HB3 -0.00 0.13 -0.03 -0.04 2.70 2.76 3khuD1 ASP 77 H -0.01 0.04 -0.25 -0.55 8.40 7.63 3khuD1 ASP 77 HA -0.02 0.16 0.44 -0.75 4.63 4.45 3khuD1 ASP 77 HB2 -0.02 -0.02 0.01 -0.04 2.71 2.64 3khuD1 ASP 77 HB3 -0.03 0.07 -0.04 -0.04 2.70 2.66 3khuD1 ALA 78 H -0.02 0.25 -0.29 -0.55 8.40 7.80 3khuD1 ALA 78 HA -0.04 0.07 0.34 -0.75 4.34 3.96 3khuD1 ALA 78 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.33 3khuD1 ILE 79 H -0.01 0.47 -0.15 -0.55 8.25 8.01 3khuD1 ILE 79 HA -0.02 -0.04 0.28 -0.75 4.18 3.64 3khuD1 ILE 79 HB -0.01 0.12 0.06 -0.04 1.89 2.01 3khuD1 ILE 79 HG12 0.00 -0.07 -0.09 -0.04 1.49 1.29 3khuD1 ILE 79 HG13 -0.00 0.03 -0.03 -0.04 1.21 1.17 3khuD1 ILE 79 HG23 -0.03 0.02 -0.24 -0.04 0.93 0.64 3khuD1 ILE 79 HD13 0.01 -0.04 -0.23 -0.04 0.88 0.58 3khuD1 LYS 80 H -0.02 0.31 -0.26 -0.55 8.42 7.89 3khuD1 LYS 80 HA -0.03 0.20 0.32 -0.75 4.32 4.06 3khuD1 LYS 80 HB2 -0.02 0.12 0.21 -0.04 1.87 2.14 3khuD1 LYS 80 HB3 -0.02 -0.02 0.11 -0.04 1.79 1.82 3khuD1 LYS 80 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.37 3khuD1 LYS 80 HG3 -0.02 0.16 0.07 -0.04 1.46 1.63 3khuD1 LYS 80 HD2 -0.02 -0.05 -0.04 -0.04 1.69 1.54 3khuD1 LYS 80 HD3 -0.02 -0.07 -0.02 -0.04 1.68 1.53 3khuD1 LYS 80 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.88 3khuD1 LYS 80 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.91 3khuD1 GLU 81 H -0.03 0.38 -0.26 -0.55 8.60 8.15 3khuD1 GLU 81 HA -0.02 0.05 0.41 -0.75 4.29 3.98 3khuD1 GLU 81 HB2 -0.04 0.06 0.02 -0.04 2.09 2.09 3khuD1 GLU 81 HB3 -0.03 -0.07 0.04 -0.04 1.99 1.88 3khuD1 GLU 81 HG2 -0.03 0.10 0.03 -0.04 2.34 2.40 3khuD1 GLU 81 HG3 -0.05 -0.09 -0.03 -0.04 2.34 2.14 3khuD1 ALA 82 H -0.02 0.38 -0.47 -0.55 8.40 7.75 3khuD1 ALA 82 HA -0.01 -0.07 0.13 -0.75 4.34 3.63 3khuD1 ALA 82 HB3 -0.03 0.03 -0.05 -0.04 1.41 1.31 3khuD1 ASP 83 H 0.02 0.39 0.39 -0.55 8.40 8.65 3khuD1 ASP 83 HA 0.11 0.26 0.98 -0.75 4.63 5.22 3khuD1 ASP 83 HB2 0.08 -0.03 0.31 -0.04 2.71 3.03 3khuD1 ASP 83 HB3 0.36 -0.05 0.12 -0.04 2.70 3.09 3khuD1 LEU 84 H -0.03 0.43 0.37 -0.55 8.37 8.60 3khuD1 LEU 84 HA -0.12 0.27 1.03 -0.75 4.35 4.77 3khuD1 LEU 84 HB2 -0.08 0.00 -0.03 -0.04 1.64 1.49 3khuD1 LEU 84 HB3 -0.14 -0.02 0.12 -0.04 1.64 1.56 3khuD1 LEU 84 HG -0.59 -0.05 -0.43 -0.04 1.64 0.53 3khuD1 LEU 84 HD13 -0.27 0.03 -0.16 -0.04 0.93 0.49 3khuD1 LEU 84 HD23 -0.60 -0.01 -0.13 -0.04 0.89 0.11 3khuD1 VAL 85 H -0.14 0.77 0.35 -0.55 8.24 8.66 3khuD1 VAL 85 HA -0.06 0.30 1.13 -0.75 4.13 4.75 3khuD1 VAL 85 HB -0.04 -0.09 0.12 -0.04 2.12 2.07 3khuD1 VAL 85 HG13 0.02 -0.03 -0.19 -0.04 0.97 0.73 3khuD1 VAL 85 HG23 -0.06 0.03 -0.17 -0.04 0.95 0.71 3khuD1 PHE 86 H 0.06 0.65 0.33 -0.55 8.34 8.83 3khuD1 PHE 86 HA 0.01 0.21 0.87 -0.75 4.62 4.96 3khuD1 PHE 86 HB2 -0.01 -0.02 0.19 -0.04 3.15 3.27 3khuD1 PHE 86 HB3 0.00 -0.09 -0.13 -0.04 3.06 2.80 3khuD1 PHE 86 HD2 0.00 0.05 -0.12 -0.04 7.28 7.16 3khuD1 PHE 86 HE2 0.03 0.04 -0.15 -0.04 7.38 7.27 3khuD1 PHE 86 HZ 0.04 0.06 -0.13 -0.04 7.32 7.26 3khuD1 ILE 87 H 0.17 0.68 0.30 -0.55 8.25 8.84 3khuD1 ILE 87 HA 0.08 0.15 0.94 -0.75 4.18 4.59 3khuD1 ILE 87 HB 0.06 -0.05 0.17 -0.04 1.89 2.03 3khuD1 ILE 87 HG12 0.07 0.05 -0.08 -0.04 1.49 1.49 3khuD1 ILE 87 HG13 0.07 0.08 -0.18 -0.04 1.21 1.14 3khuD1 ILE 87 HG23 0.05 -0.04 -0.08 -0.04 0.93 0.82 3khuD1 ILE 87 HD13 0.04 0.00 -0.09 -0.04 0.88 0.79 3khuD1 SER 88 H 0.05 0.72 0.17 -0.55 8.46 8.85 3khuD1 SER 88 HA 0.02 -0.06 0.80 -0.75 4.49 4.49 3khuD1 SER 88 HB2 -0.02 0.07 -0.26 -0.04 3.95 3.70 3khuD1 SER 88 HB3 0.00 0.22 -0.00 -0.04 3.93 4.11 3khuD1 VAL 89 H 0.04 0.15 -0.04 -0.55 8.24 7.84 3khuD1 VAL 89 HA 0.00 0.11 0.96 -0.75 4.13 4.44 3khuD1 VAL 89 HB -0.02 -0.02 0.11 -0.04 2.12 2.14 3khuD1 VAL 89 HG13 0.01 0.02 -0.10 -0.04 0.97 0.85 3khuD1 VAL 89 HG23 0.09 0.03 -0.24 -0.04 0.95 0.79 3khuD1 ASN 90 H -0.01 0.07 0.15 -0.55 8.53 8.19 3khuD1 ASN 90 HA 0.04 0.00 0.49 -0.75 4.76 4.53 3khuD1 ASN 90 HB2 0.06 0.00 0.01 -0.04 2.88 2.91 3khuD1 ASN 90 HB3 0.03 0.00 0.11 -0.04 2.79 2.89 3khuD1 ASN 90 HD21 0.09 0.02 0.02 -0.04 7.03 7.12 3khuD1 ASN 90 HD22 0.10 0.03 -0.00 -0.04 7.74 7.83 3khuD1 THR 91 H 0.04 0.24 0.05 -0.55 8.28 8.06 3khuD1 THR 91 HA 0.08 0.24 0.75 -0.75 4.39 4.70 3khuD1 THR 91 HB 0.00 0.00 0.01 -0.04 4.32 4.29 3khuD1 THR 91 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.07 3khuD1 PRO 92 HA -0.00 0.06 0.50 -0.51 4.44 4.49 3khuD1 PRO 92 HB2 -0.01 0.21 -0.02 -0.04 2.28 2.41 3khuD1 PRO 92 HB3 0.04 -0.03 0.07 -0.04 2.02 2.06 3khuD1 PRO 92 HG2 -0.04 0.05 -0.01 -0.04 2.03 1.99 3khuD1 PRO 92 HG3 0.16 0.02 0.02 -0.04 2.03 2.18 3khuD1 PRO 92 HD2 0.02 0.20 0.15 -0.04 3.68 4.01 3khuD1 PRO 92 HD3 0.23 0.04 -0.21 -0.04 3.65 3.67 3khuD1 THR 93 H -0.03 0.07 0.13 -0.55 8.28 7.90 3khuD1 THR 93 HA -0.08 0.22 0.51 -0.75 4.39 4.29 3khuD1 THR 93 HB -0.04 -0.06 0.01 -0.04 4.32 4.19 3khuD1 THR 93 HG23 -0.06 0.12 -0.31 -0.04 1.22 0.92 3khuD1 LYS 94 H -0.13 0.66 0.15 -0.55 8.42 8.55 3khuD1 LYS 94 HA -0.22 -0.03 0.42 -0.75 4.32 3.73 3khuD1 LYS 94 HB2 -0.15 0.05 -0.09 -0.04 1.87 1.64 3khuD1 LYS 94 HB3 -0.16 0.16 -0.06 -0.04 1.79 1.69 3khuD1 LYS 94 HG2 -0.14 -0.10 -0.05 -0.04 1.46 1.12 3khuD1 LYS 94 HG3 -0.13 0.01 -0.41 -0.04 1.46 0.88 3khuD1 LYS 94 HD2 -0.08 -0.03 -0.09 -0.04 1.69 1.45 3khuD1 LYS 94 HD3 -0.13 0.11 -0.10 -0.04 1.68 1.52 3khuD1 LYS 94 HE2 -0.02 0.22 -0.03 -0.04 2.99 3.13 3khuD1 LYS 94 HE3 -0.01 -0.12 -0.01 -0.04 2.99 2.82 3khuD1 THR 95 H -0.44 0.09 0.20 -0.55 8.28 7.58 3khuD1 THR 95 HA -0.10 0.16 0.78 -0.75 4.39 4.48 3khuD1 THR 95 HB -0.07 0.03 0.12 -0.04 4.32 4.36 3khuD1 THR 95 HG23 -0.10 0.03 -0.02 -0.04 1.22 1.10 3khuD1 TYR 96 H -0.44 0.10 0.05 -0.55 8.29 7.45 3khuD1 TYR 96 HA -0.01 0.19 0.49 -0.75 4.56 4.48 3khuD1 TYR 96 HB2 -0.01 -0.01 0.08 -0.04 3.06 3.08 3khuD1 TYR 96 HB3 -0.01 0.13 0.01 -0.04 2.98 3.08 3khuD1 TYR 96 HD2 -0.01 0.05 -0.24 -0.04 7.15 6.90 3khuD1 TYR 96 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.77 3khuD1 GLY 97 H 0.14 0.16 0.10 -0.55 8.43 8.28 3khuD1 GLY 97 HA2 0.08 0.06 0.29 -0.51 4.01 3.93 3khuD1 GLY 97 HA3 0.15 0.09 0.35 -0.51 4.01 4.08 3khuD1 MET 98 H 0.06 0.14 0.14 -0.55 8.47 8.26 3khuD1 MET 98 HA 0.06 0.05 0.44 -0.75 4.52 4.31 3khuD1 MET 98 HB2 0.06 0.01 0.14 -0.04 2.15 2.32 3khuD1 MET 98 HB3 0.10 0.05 0.04 -0.04 2.03 2.17 3khuD1 MET 98 HG2 0.05 -0.07 0.09 -0.04 2.63 2.65 3khuD1 MET 98 HG3 0.05 0.04 0.05 -0.04 2.56 2.66 3khuD1 MET 98 HE3 0.03 0.01 0.00 -0.04 2.10 2.10 3khuD1 GLY 99 H 0.06 0.17 0.20 -0.55 8.43 8.32 3khuD1 GLY 99 HA2 -0.04 0.06 0.30 -0.51 4.01 3.83 3khuD1 GLY 99 HA3 -0.39 0.07 0.60 -0.51 4.01 3.78 3khuD1 LYS 100 H -0.01 0.27 -0.18 -0.55 8.42 7.95 3khuD1 LYS 100 HA -0.06 0.02 0.01 -0.75 4.32 3.53 3khuD1 LYS 100 HB2 0.02 0.08 -0.23 -0.04 1.87 1.70 3khuD1 LYS 100 HB3 0.02 -0.04 -0.00 -0.04 1.79 1.72 3khuD1 LYS 100 HG2 0.00 0.03 -0.38 -0.04 1.46 1.07 3khuD1 LYS 100 HG3 -0.00 -0.03 -0.55 -0.04 1.46 0.83 3khuD1 LYS 100 HD2 0.06 -0.11 -0.06 -0.04 1.69 1.54 3khuD1 LYS 100 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.57 3khuD1 LYS 100 HE2 0.02 -0.03 -0.07 -0.04 2.99 2.88 3khuD1 LYS 100 HE3 0.03 0.20 0.01 -0.04 2.99 3.19 3khuD1 GLY 101 H -0.07 0.69 0.19 -0.55 8.43 8.70 3khuD1 GLY 101 HA2 -0.03 0.00 0.31 -0.51 4.01 3.78 3khuD1 GLY 101 HA3 -0.01 0.08 0.38 -0.51 4.01 3.94 3khuD1 ARG 102 H -0.12 0.38 -0.13 -0.55 8.46 8.04 3khuD1 ARG 102 HA -0.02 0.08 0.71 -0.75 4.34 4.36 3khuD1 ARG 102 HB2 -0.05 -0.05 -0.06 -0.04 1.90 1.70 3khuD1 ARG 102 HB3 0.06 0.05 -0.06 -0.04 1.80 1.80 3khuD1 ARG 102 HG2 0.03 0.09 -0.18 -0.04 1.67 1.57 3khuD1 ARG 102 HG3 0.02 0.08 -0.53 -0.04 1.67 1.20 3khuD1 ARG 102 HD2 0.10 -0.04 -0.04 -0.04 3.22 3.21 3khuD1 ARG 102 HD3 0.07 0.00 -0.08 -0.04 3.22 3.17 3khuD1 ALA 103 H -0.39 0.55 0.25 -0.55 8.40 8.26 3khuD1 ALA 103 HA -0.45 0.01 0.57 -0.75 4.34 3.72 3khuD1 ALA 103 HB3 -0.77 0.01 0.13 -0.04 1.41 0.75 3khuD1 ALA 104 H -0.09 0.08 0.19 -0.55 8.40 8.03 3khuD1 ALA 104 HA -0.07 0.15 0.57 -0.75 4.34 4.23 3khuD1 ALA 104 HB3 -0.02 0.00 0.00 -0.04 1.41 1.35 3khuD1 ASP 105 H -0.07 0.81 0.07 -0.55 8.40 8.66 3khuD1 ASP 105 HA -0.08 0.10 0.77 -0.75 4.63 4.67 3khuD1 ASP 105 HB2 -0.14 0.06 -0.05 -0.04 2.71 2.54 3khuD1 ASP 105 HB3 -0.13 0.01 0.15 -0.04 2.70 2.69 3khuD1 LEU 106 H -0.05 0.28 0.09 -0.55 8.37 8.14 3khuD1 LEU 106 HA -0.03 0.12 0.55 -0.75 4.35 4.24 3khuD1 LEU 106 HB2 -0.02 0.08 0.07 -0.04 1.64 1.73 3khuD1 LEU 106 HB3 -0.02 -0.06 0.13 -0.04 1.64 1.65 3khuD1 LEU 106 HG -0.01 0.06 -0.11 -0.04 1.64 1.54 3khuD1 LEU 106 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.87 3khuD1 LEU 106 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 3khuD1 LYS 107 H -0.16 0.16 -0.44 -0.55 8.42 7.43 3khuD1 LYS 107 HA -0.08 0.09 0.21 -0.75 4.32 3.79 3khuD1 LYS 107 HB2 -0.19 0.06 0.01 -0.04 1.87 1.71 3khuD1 LYS 107 HB3 -0.15 0.05 0.06 -0.04 1.79 1.70 3khuD1 LYS 107 HG2 -0.44 0.00 0.00 -0.04 1.46 0.99 3khuD1 LYS 107 HG3 -1.12 -0.03 -0.00 -0.04 1.46 0.27 3khuD1 LYS 107 HD2 -0.33 0.03 -0.02 -0.04 1.69 1.33 3khuD1 LYS 107 HD3 -0.20 0.03 -0.00 -0.04 1.68 1.46 3khuD1 LYS 107 HE2 -0.29 0.01 -0.01 -0.04 2.99 2.66 3khuD1 LYS 107 HE3 -0.75 -0.03 -0.00 -0.04 2.99 2.16 3khuD1 TYR 108 H -0.21 0.20 -0.15 -0.55 8.29 7.58 3khuD1 TYR 108 HA 0.01 0.08 0.32 -0.75 4.56 4.22 3khuD1 TYR 108 HB2 0.01 0.19 0.11 -0.04 3.06 3.33 3khuD1 TYR 108 HB3 0.02 -0.06 0.05 -0.04 2.98 2.95 3khuD1 TYR 108 HD2 0.01 0.15 0.02 -0.04 7.15 7.28 3khuD1 TYR 108 HE2 0.01 0.03 -0.00 -0.04 6.85 6.84 3khuD1 ILE 109 H 0.07 0.15 -0.17 -0.55 8.25 7.75 3khuD1 ILE 109 HA 0.05 0.00 0.34 -0.75 4.18 3.82 3khuD1 ILE 109 HB 0.00 0.10 0.11 -0.04 1.89 2.06 3khuD1 ILE 109 HG12 0.05 -0.02 -0.01 -0.04 1.49 1.48 3khuD1 ILE 109 HG13 0.01 0.01 -0.02 -0.04 1.21 1.18 3khuD1 ILE 109 HG23 -0.02 -0.00 -0.12 -0.04 0.93 0.74 3khuD1 ILE 109 HD13 0.03 0.00 -0.08 -0.04 0.88 0.79 3khuD1 GLU 110 H 0.00 0.59 -0.18 -0.55 8.60 8.46 3khuD1 GLU 110 HA -0.02 0.03 0.37 -0.75 4.29 3.92 3khuD1 GLU 110 HB2 -0.02 -0.04 0.01 -0.04 2.09 2.01 3khuD1 GLU 110 HB3 -0.01 0.08 0.08 -0.04 1.99 2.10 3khuD1 GLU 110 HG2 0.01 0.03 -0.31 -0.04 2.34 2.02 3khuD1 GLU 110 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.26 3khuD1 ALA 111 H 0.04 0.56 -0.05 -0.55 8.40 8.41 3khuD1 ALA 111 HA 0.04 0.05 0.46 -0.75 4.34 4.13 3khuD1 ALA 111 HB3 0.09 0.01 0.11 -0.04 1.41 1.57 3khuD1 CYS 112 H 0.07 0.58 -0.13 -0.55 8.50 8.48 3khuD1 CYS 112 HA 0.06 -0.01 0.39 -0.75 4.58 4.27 3khuD1 CYS 112 HB2 0.05 0.13 0.16 -0.04 2.97 3.27 3khuD1 CYS 112 HB3 0.06 -0.00 -0.05 -0.04 2.97 2.94 3khuD1 ALA 113 H 0.03 0.55 -0.12 -0.55 8.40 8.32 3khuD1 ALA 113 HA 0.18 -0.00 0.34 -0.75 4.34 4.10 3khuD1 ALA 113 HB3 -0.12 0.01 0.10 -0.04 1.41 1.36 3khuD1 ARG 114 H 0.06 0.53 -0.18 -0.55 8.46 8.31 3khuD1 ARG 114 HA 0.09 0.08 0.40 -0.75 4.34 4.16 3khuD1 ARG 114 HB2 0.04 0.04 0.15 -0.04 1.90 2.09 3khuD1 ARG 114 HB3 0.04 -0.01 0.00 -0.04 1.80 1.79 3khuD1 ARG 114 HG2 0.04 0.02 -0.00 -0.04 1.67 1.69 3khuD1 ARG 114 HG3 0.03 0.10 0.04 -0.04 1.67 1.80 3khuD1 ARG 114 HD2 0.03 -0.05 -0.06 -0.04 3.22 3.10 3khuD1 ARG 114 HD3 0.03 0.01 -0.02 -0.04 3.22 3.19 3khuD1 ARG 115 H 0.06 0.58 -0.05 -0.55 8.46 8.50 3khuD1 ARG 115 HA 0.03 0.02 0.43 -0.75 4.34 4.06 3khuD1 ARG 115 HB2 0.04 -0.04 0.08 -0.04 1.90 1.94 3khuD1 ARG 115 HB3 0.05 0.06 0.14 -0.04 1.80 2.00 3khuD1 ARG 115 HG2 0.03 -0.08 -0.12 -0.04 1.67 1.46 3khuD1 ARG 115 HG3 0.02 0.05 -0.19 -0.04 1.67 1.52 3khuD1 ARG 115 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.09 3khuD1 ARG 115 HD3 0.02 0.04 -0.00 -0.04 3.22 3.24 3khuD1 ILE 116 H 0.08 0.60 -0.23 -0.55 8.25 8.16 3khuD1 ILE 116 HA 0.00 0.00 0.26 -0.75 4.18 3.69 3khuD1 ILE 116 HB 0.18 0.09 0.08 -0.04 1.89 2.20 3khuD1 ILE 116 HG12 0.03 -0.02 -0.08 -0.04 1.49 1.38 3khuD1 ILE 116 HG13 0.07 0.06 -0.02 -0.04 1.21 1.27 3khuD1 ILE 116 HG23 -0.10 0.00 -0.28 -0.04 0.93 0.51 3khuD1 ILE 116 HD13 0.11 -0.04 -0.17 -0.04 0.88 0.74 3khuD1 VAL 117 H 0.08 0.43 -0.16 -0.55 8.24 8.04 3khuD1 VAL 117 HA -0.18 0.04 0.35 -0.75 4.13 3.58 3khuD1 VAL 117 HB -0.07 -0.11 0.03 -0.04 2.12 1.93 3khuD1 VAL 117 HG13 0.12 0.08 0.09 -0.04 0.97 1.23 3khuD1 VAL 117 HG23 -0.02 -0.00 -0.03 -0.04 0.95 0.86 3khuD1 GLN 118 H 0.01 0.40 -0.25 -0.55 8.47 8.09 3khuD1 GLN 118 HA -0.01 0.03 0.40 -0.75 4.36 4.03 3khuD1 GLN 118 HB2 0.02 0.18 0.17 -0.04 2.15 2.47 3khuD1 GLN 118 HB3 0.01 -0.01 0.03 -0.04 2.02 2.00 3khuD1 GLN 118 HG2 0.01 -0.05 -0.01 -0.04 2.40 2.31 3khuD1 GLN 118 HG3 0.01 0.02 0.06 -0.04 2.39 2.44 3khuD1 GLN 118 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.86 3khuD1 GLN 118 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 3khuD1 ASN 119 H -0.02 0.38 -0.34 -0.55 8.53 8.00 3khuD1 ASN 119 HA -0.02 0.09 0.59 -0.75 4.76 4.66 3khuD1 ASN 119 HB2 -0.01 0.08 0.05 -0.04 2.88 2.96 3khuD1 ASN 119 HB3 -0.02 -0.01 0.15 -0.04 2.79 2.88 3khuD1 ASN 119 HD21 0.01 -0.15 -0.05 -0.04 7.03 6.80 3khuD1 ASN 119 HD22 0.00 0.49 0.06 -0.04 7.74 8.25 3khuD1 SER 120 H -0.06 0.37 -0.41 -0.55 8.46 7.83 3khuD1 SER 120 HA -0.06 0.19 0.91 -0.75 4.49 4.79 3khuD1 SER 120 HB2 -0.14 -0.01 -0.02 -0.04 3.95 3.74 3khuD1 SER 120 HB3 -0.13 -0.02 -0.19 -0.04 3.93 3.55 3khuD1 ASN 121 H -0.05 0.36 0.17 -0.55 8.53 8.47 3khuD1 ASN 121 HA -0.05 0.10 0.47 -0.75 4.76 4.53 3khuD1 ASN 121 HB2 -0.02 0.00 -0.00 -0.04 2.88 2.81 3khuD1 ASN 121 HB3 -0.02 -0.05 0.03 -0.04 2.79 2.71 3khuD1 ASN 121 HD21 -0.02 -0.02 -0.13 -0.04 7.03 6.82 3khuD1 ASN 121 HD22 -0.02 -0.03 -0.25 -0.04 7.74 7.40 3khuD1 GLY 122 H -0.03 0.13 -0.02 -0.55 8.43 7.97 3khuD1 GLY 122 HA2 0.01 0.18 0.43 -0.51 4.01 4.12 3khuD1 GLY 122 HA3 0.01 0.03 0.44 -0.51 4.01 3.98 3khuD1 TYR 123 H 0.10 0.15 0.27 -0.55 8.29 8.26 3khuD1 TYR 123 HA -0.12 0.29 0.88 -0.75 4.56 4.86 3khuD1 TYR 123 HB2 -0.12 -0.07 0.08 -0.04 3.06 2.91 3khuD1 TYR 123 HB3 -0.12 -0.01 0.20 -0.04 2.98 3.01 3khuD1 TYR 123 HD2 -0.35 0.01 -0.07 -0.04 7.15 6.69 3khuD1 TYR 123 HE2 -0.83 -0.06 -0.11 -0.04 6.85 5.81 3khuD1 LYS 124 H -0.60 0.48 0.37 -0.55 8.42 8.11 3khuD1 LYS 124 HA -0.31 0.27 0.63 -0.75 4.32 4.16 3khuD1 LYS 124 HB2 -0.25 -0.16 -0.12 -0.04 1.87 1.30 3khuD1 LYS 124 HB3 -0.18 -0.03 -0.09 -0.04 1.79 1.46 3khuD1 LYS 124 HG2 -0.08 0.31 0.08 -0.04 1.46 1.73 3khuD1 LYS 124 HG3 -0.14 -0.07 -0.52 -0.04 1.46 0.69 3khuD1 LYS 124 HD2 -0.13 -0.18 -0.18 -0.04 1.69 1.16 3khuD1 LYS 124 HD3 -0.08 -0.05 -0.14 -0.04 1.68 1.37 3khuD1 LYS 124 HE2 -0.07 -0.19 -0.02 -0.04 2.99 2.66 3khuD1 LYS 124 HE3 -0.06 0.09 -0.07 -0.04 2.99 2.91 3khuD1 ILE 125 H -0.23 0.71 0.37 -0.55 8.25 8.55 3khuD1 ILE 125 HA -0.25 0.09 1.03 -0.75 4.18 4.30 3khuD1 ILE 125 HB -0.10 0.02 0.20 -0.04 1.89 1.96 3khuD1 ILE 125 HG12 -0.14 -0.08 -0.02 -0.04 1.49 1.21 3khuD1 ILE 125 HG13 -0.37 0.01 -0.18 -0.04 1.21 0.63 3khuD1 ILE 125 HG23 -0.08 -0.02 -0.21 -0.04 0.93 0.58 3khuD1 ILE 125 HD13 0.14 0.02 -0.06 -0.04 0.88 0.93 3khuD1 VAL 126 H -0.07 0.98 0.40 -0.55 8.24 8.99 3khuD1 VAL 126 HA -0.06 0.31 1.04 -0.75 4.13 4.68 3khuD1 VAL 126 HB 0.17 -0.05 0.08 -0.04 2.12 2.27 3khuD1 VAL 126 HG13 0.13 -0.02 -0.17 -0.04 0.97 0.87 3khuD1 VAL 126 HG23 -0.00 0.02 -0.20 -0.04 0.95 0.72 3khuD1 THR 127 H -0.04 0.67 0.34 -0.55 8.28 8.71 3khuD1 THR 127 HA 0.01 0.27 1.03 -0.75 4.39 4.96 3khuD1 THR 127 HB -0.16 -0.02 -0.02 -0.04 4.32 4.08 3khuD1 THR 127 HG23 0.22 0.00 -0.40 -0.04 1.22 1.00 3khuD1 GLU 128 H 0.03 0.52 0.40 -0.55 8.60 9.00 3khuD1 GLU 128 HA 0.06 0.04 0.70 -0.75 4.29 4.34 3khuD1 GLU 128 HB2 0.01 -0.10 0.19 -0.04 2.09 2.15 3khuD1 GLU 128 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 3khuD1 GLU 128 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.29 3khuD1 GLU 128 HG3 -0.02 0.18 0.16 -0.04 2.34 2.62 3khuD1 LYS 129 H 0.07 0.45 0.44 -0.55 8.42 8.82 3khuD1 LYS 129 HA 0.04 0.44 0.81 -0.75 4.32 4.85 3khuD1 LYS 129 HB2 0.03 0.07 -0.14 -0.04 1.87 1.79 3khuD1 LYS 129 HB3 0.00 -0.02 -0.04 -0.04 1.79 1.70 3khuD1 LYS 129 HG2 -0.13 -0.19 -0.34 -0.04 1.46 0.77 3khuD1 LYS 129 HG3 -0.13 0.06 -0.07 -0.04 1.46 1.28 3khuD1 SER 130 H 0.01 0.12 0.29 -0.55 8.46 8.34 3khuD1 SER 130 HA -0.03 0.05 0.68 -0.75 4.49 4.44 3khuD1 SER 130 HB2 0.01 0.06 0.04 -0.04 3.95 4.03 3khuD1 SER 130 HB3 0.00 -0.00 0.01 -0.04 3.93 3.90 3khuD1 THR 131 H -0.03 0.03 0.12 -0.55 8.28 7.85 3khuD1 THR 131 HA -0.06 0.09 0.38 -0.75 4.39 4.06 3khuD1 THR 131 HB -0.03 -0.07 0.12 -0.04 4.32 4.30 3khuD1 THR 131 HG23 -0.03 0.02 -0.15 -0.04 1.22 1.02 3khuD1 VAL 132 H -0.03 0.22 0.21 -0.55 8.24 8.09 3khuD1 VAL 132 HA -0.00 0.18 0.84 -0.75 4.13 4.39 3khuD1 VAL 132 HB -0.01 0.02 0.05 -0.04 2.12 2.14 3khuD1 VAL 132 HG13 -0.01 0.05 -0.24 -0.04 0.97 0.73 3khuD1 VAL 132 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.81 3khuD1 PRO 133 HA 0.02 0.12 0.65 -0.51 4.44 4.71 3khuD1 PRO 133 HB2 0.06 0.18 0.00 -0.04 2.28 2.48 3khuD1 PRO 133 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 3khuD1 PRO 133 HG2 0.02 -0.03 -0.05 -0.04 2.03 1.92 3khuD1 PRO 133 HG3 0.01 0.06 -0.00 -0.04 2.03 2.06 3khuD1 PRO 133 HD2 0.00 0.04 0.18 -0.04 3.68 3.85 3khuD1 PRO 133 HD3 0.00 0.16 0.11 -0.04 3.65 3.88 3khuD1 VAL 134 H 0.05 0.16 0.12 -0.55 8.24 8.02 3khuD1 VAL 134 HA 0.08 -0.03 0.43 -0.75 4.13 3.85 3khuD1 VAL 134 HB 0.08 0.07 0.10 -0.04 2.12 2.33 3khuD1 VAL 134 HG13 0.22 0.01 -0.00 -0.04 0.97 1.15 3khuD1 VAL 134 HG23 0.06 0.01 -0.03 -0.04 0.95 0.95 3khuD1 ARG 135 H 0.11 0.05 0.16 -0.55 8.46 8.24 3khuD1 ARG 135 HA 0.14 -0.05 0.32 -0.75 4.34 3.99 3khuD1 ALA 136 H 0.01 0.53 -0.20 -0.55 8.40 8.19 3khuD1 ALA 136 HA -0.02 0.10 0.43 -0.75 4.34 4.09 3khuD1 ALA 136 HB3 -0.02 0.03 0.06 -0.04 1.41 1.43 3khuD1 ALA 137 H -0.11 0.09 -0.14 -0.55 8.40 7.70 3khuD1 ALA 137 HA -0.13 0.12 0.28 -0.75 4.34 3.84 3khuD1 ALA 137 HB3 -0.22 0.02 -0.05 -0.04 1.41 1.13 3khuD1 GLU 138 H -0.12 0.03 -0.43 -0.55 8.60 7.53 3khuD1 GLU 138 HA -0.10 0.06 0.45 -0.75 4.29 3.95 3khuD1 GLU 138 HB2 0.02 -0.12 0.07 -0.04 2.09 2.02 3khuD1 GLU 138 HB3 0.03 0.25 0.10 -0.04 1.99 2.33 3khuD1 GLU 138 HG2 0.04 0.05 -0.13 -0.04 2.34 2.26 3khuD1 GLU 138 HG3 0.08 -0.01 0.03 -0.04 2.34 2.40 3khuD1 SER 139 H -0.06 0.38 -0.24 -0.55 8.46 7.99 3khuD1 SER 139 HA -0.05 0.07 0.46 -0.75 4.49 4.23 3khuD1 SER 139 HB2 -0.06 0.14 0.20 -0.04 3.95 4.18 3khuD1 SER 139 HB3 -0.05 -0.03 0.00 -0.04 3.93 3.81 3khuD1 ILE 140 H -0.16 0.43 -0.06 -0.55 8.25 7.92 3khuD1 ILE 140 HA -0.36 0.04 0.39 -0.75 4.18 3.50 3khuD1 ILE 140 HB -0.26 0.06 0.14 -0.04 1.89 1.79 3khuD1 ILE 140 HG12 -0.18 0.02 -0.03 -0.04 1.49 1.26 3khuD1 ILE 140 HG13 -0.14 0.04 0.00 -0.04 1.21 1.07 3khuD1 ILE 140 HG23 -0.70 0.01 -0.14 -0.04 0.93 0.06 3khuD1 ILE 140 HD13 -0.09 -0.03 -0.10 -0.04 0.88 0.62 3khuD1 ARG 141 H -0.22 0.56 -0.14 -0.55 8.46 8.12 3khuD1 ARG 141 HA -0.15 0.03 0.37 -0.75 4.34 3.84 3khuD1 ARG 141 HB2 -0.11 -0.03 0.13 -0.04 1.90 1.84 3khuD1 ARG 141 HB3 -0.09 0.09 0.15 -0.04 1.80 1.91 3khuD1 ARG 141 HG2 -0.03 -0.06 -0.00 -0.04 1.67 1.54 3khuD1 ARG 141 HG3 -0.01 0.03 -0.13 -0.04 1.67 1.51 3khuD1 ARG 141 HD2 -0.02 -0.06 0.07 -0.04 3.22 3.17 3khuD1 ARG 141 HD3 -0.00 -0.03 0.04 -0.04 3.22 3.19 3khuD1 ARG 142 H -0.10 0.37 -0.38 -0.55 8.46 7.79 3khuD1 ARG 142 HA -0.01 0.02 0.44 -0.75 4.34 4.03 3khuD1 ARG 142 HB2 -0.04 0.08 0.20 -0.04 1.90 2.10 3khuD1 ARG 142 HB3 -0.01 -0.02 -0.03 -0.04 1.80 1.70 3khuD1 ARG 142 HG2 0.01 -0.01 0.03 -0.04 1.67 1.65 3khuD1 ARG 142 HG3 -0.00 -0.02 0.02 -0.04 1.67 1.63 3khuD1 ILE 143 H -0.12 0.47 -0.06 -0.55 8.25 8.00 3khuD1 ILE 143 HA 0.01 0.03 0.44 -0.75 4.18 3.90 3khuD1 ILE 143 HB -0.18 0.07 0.14 -0.04 1.89 1.89 3khuD1 ILE 143 HG12 -0.01 -0.01 0.00 -0.04 1.49 1.43 3khuD1 ILE 143 HG13 -0.05 0.02 0.04 -0.04 1.21 1.18 3khuD1 ILE 143 HG23 0.08 -0.00 -0.23 -0.04 0.93 0.74 3khuD1 ILE 143 HD13 -0.06 -0.02 -0.04 -0.04 0.88 0.72 3khuD1 PHE 144 H -0.09 0.48 -0.17 -0.55 8.34 8.00 3khuD1 PHE 144 HA -0.02 0.10 0.33 -0.75 4.62 4.27 3khuD1 PHE 144 HB2 -0.03 0.03 0.11 -0.04 3.15 3.22 3khuD1 PHE 144 HB3 -0.03 -0.01 -0.05 -0.04 3.06 2.93 3khuD1 PHE 144 HD2 -0.04 -0.01 -0.16 -0.04 7.28 7.03 3khuD1 PHE 144 HE2 -0.05 0.09 -0.07 -0.04 7.38 7.32 3khuD1 PHE 144 HZ -0.04 -0.05 -0.09 -0.04 7.32 7.09 3khuD1 ASP 145 H 0.10 0.61 -0.07 -0.55 8.40 8.49 3khuD1 ASP 145 HA 0.06 0.01 0.38 -0.75 4.63 4.33 3khuD1 ASP 145 HB2 0.03 0.06 0.16 -0.04 2.71 2.93 3khuD1 ASP 145 HB3 0.03 -0.06 0.02 -0.04 2.70 2.65 3khuD1 ALA 146 H 0.05 0.40 -0.40 -0.55 8.40 7.90 3khuD1 ALA 146 HA 0.03 0.03 0.55 -0.75 4.34 4.19 3khuD1 ALA 146 HB3 0.02 -0.02 0.09 -0.04 1.41 1.46 3khuD1 ASN 147 H 0.07 0.38 -0.40 -0.55 8.53 8.02 3khuD1 ASN 147 HA 0.02 0.12 0.85 -0.75 4.76 5.00 3khuD1 ASN 147 HB2 0.08 0.10 0.13 -0.04 2.88 3.14 3khuD1 ASN 147 HB3 0.03 -0.03 0.15 -0.04 2.79 2.90 3khuD1 ASN 147 HD21 0.04 -0.14 -0.06 -0.04 7.03 6.83 3khuD1 ASN 147 HD22 0.07 0.46 0.06 -0.04 7.74 8.29 3khuD1 THR 148 H 0.02 0.11 -0.24 -0.55 8.28 7.62 3khuD1 THR 148 HA -0.01 0.09 0.37 -0.75 4.39 4.09 3khuD1 THR 148 HB 0.02 0.14 0.09 -0.04 4.32 4.52 3khuD1 THR 148 HG23 0.00 -0.03 -0.14 -0.04 1.22 1.01 3khuD1 LYS 149 H -0.03 0.21 0.24 -0.55 8.42 8.30 3khuD1 LYS 149 HA -0.01 0.16 0.75 -0.75 4.32 4.47 3khuD1 LYS 149 HB2 -0.03 -0.06 0.04 -0.04 1.87 1.77 3khuD1 LYS 149 HB3 -0.02 0.03 0.09 -0.04 1.79 1.85 3khuD1 LYS 149 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.38 3khuD1 LYS 149 HG3 -0.03 0.07 -0.22 -0.04 1.46 1.24 3khuD1 LYS 149 HD2 -0.04 0.07 0.08 -0.04 1.69 1.75 3khuD1 LYS 149 HD3 -0.02 -0.09 0.04 -0.04 1.68 1.56 3khuD1 LYS 149 HE2 -0.02 -0.15 0.02 -0.04 2.99 2.80 3khuD1 LYS 149 HE3 -0.03 0.02 0.00 -0.04 2.99 2.94 3khuD1 PRO 150 HA -0.01 -0.00 0.56 -0.51 4.44 4.48 3khuD1 PRO 150 HB2 -0.01 0.04 0.08 -0.04 2.28 2.34 3khuD1 PRO 150 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 3khuD1 PRO 150 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 3khuD1 PRO 150 HG3 -0.00 0.03 0.09 -0.04 2.03 2.10 3khuD1 PRO 150 HD2 -0.01 0.14 0.22 -0.04 3.68 3.99 3khuD1 PRO 150 HD3 -0.01 0.16 0.18 -0.04 3.65 3.95 3khuD1 ASN 151 H -0.01 0.11 0.20 -0.55 8.53 8.29 3khuD1 ASN 151 HA -0.01 -0.01 0.32 -0.75 4.76 4.31 3khuD1 ASN 151 HB2 -0.01 0.25 0.02 -0.04 2.88 3.10 3khuD1 ASN 151 HB3 -0.00 -0.05 0.20 -0.04 2.79 2.89 3khuD1 ASN 151 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.91 3khuD1 ASN 151 HD22 -0.01 0.08 -0.12 -0.04 7.74 7.65 3khuD1 LEU 152 H -0.03 0.41 -0.47 -0.55 8.37 7.73 3khuD1 LEU 152 HA -0.05 0.14 0.66 -0.75 4.35 4.34 3khuD1 LEU 152 HB2 -0.06 0.06 0.01 -0.04 1.64 1.61 3khuD1 LEU 152 HB3 -0.06 -0.08 0.18 -0.04 1.64 1.65 3khuD1 LEU 152 HG -0.16 -0.13 -0.28 -0.04 1.64 1.03 3khuD1 LEU 152 HD13 -0.14 0.09 -0.34 -0.04 0.93 0.50 3khuD1 LEU 152 HD23 -0.13 0.01 -0.01 -0.04 0.89 0.72 3khuD1 ASN 153 H -0.06 1.03 0.17 -0.55 8.53 9.12 3khuD1 ASN 153 HA -0.05 0.08 0.80 -0.75 4.76 4.84 3khuD1 ASN 153 HB2 0.03 0.00 -0.24 -0.04 2.88 2.63 3khuD1 ASN 153 HB3 0.12 -0.01 0.05 -0.04 2.79 2.91 3khuD1 ASN 153 HD21 0.10 -0.09 -0.06 -0.04 7.03 6.93 3khuD1 ASN 153 HD22 0.12 0.02 -0.05 -0.04 7.74 7.79 3khuD1 LEU 154 H -0.13 0.18 0.02 -0.55 8.37 7.88 3khuD1 LEU 154 HA -0.32 0.31 0.88 -0.75 4.35 4.47 3khuD1 LEU 154 HB2 -0.35 -0.05 0.02 -0.04 1.64 1.22 3khuD1 LEU 154 HB3 -0.39 -0.03 -0.10 -0.04 1.64 1.08 3khuD1 LEU 154 HG -0.36 -0.03 -0.23 -0.04 1.64 0.99 3khuD1 LEU 154 HD13 -1.20 0.01 -0.15 -0.04 0.93 -0.45 3khuD1 LEU 154 HD23 -0.33 0.02 -0.22 -0.04 0.89 0.32 3khuD1 GLN 155 H -0.27 0.69 0.43 -0.55 8.47 8.77 3khuD1 GLN 155 HA -0.04 0.07 0.91 -0.75 4.36 4.55 3khuD1 GLN 155 HB2 -0.19 0.04 0.19 -0.04 2.15 2.14 3khuD1 GLN 155 HB3 -0.05 -0.07 0.00 -0.04 2.02 1.86 3khuD1 GLN 155 HG2 -0.19 0.14 -0.21 -0.04 2.40 2.10 3khuD1 GLN 155 HG3 0.03 0.01 -0.09 -0.04 2.39 2.30 3khuD1 GLN 155 HE21 0.02 -0.06 -0.10 -0.04 6.97 6.78 3khuD1 GLN 155 HE22 0.02 0.07 -0.33 -0.04 7.69 7.41 3khuD1 VAL 156 H -0.02 0.11 0.20 -0.55 8.24 7.98 3khuD1 VAL 156 HA 0.00 0.45 1.04 -0.75 4.13 4.87 3khuD1 VAL 156 HB -0.07 -0.10 0.16 -0.04 2.12 2.08 3khuD1 VAL 156 HG13 -0.10 0.00 -0.04 -0.04 0.97 0.80 3khuD1 VAL 156 HG23 0.06 0.02 -0.17 -0.04 0.95 0.83 3khuD1 LEU 157 H -0.03 0.75 0.48 -0.55 8.37 9.03 3khuD1 LEU 157 HA -0.05 0.15 1.07 -0.75 4.35 4.76 3khuD1 LEU 157 HB2 -0.00 -0.04 -0.09 -0.04 1.64 1.46 3khuD1 LEU 157 HB3 0.01 0.12 0.05 -0.04 1.64 1.78 3khuD1 LEU 157 HG -0.03 -0.05 -0.33 -0.04 1.64 1.19 3khuD1 LEU 157 HD13 0.02 0.01 -0.31 -0.04 0.93 0.61 3khuD1 LEU 157 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.80 3khuD1 SER 158 H -0.02 0.70 0.39 -0.55 8.46 8.98 3khuD1 SER 158 HA 0.00 0.11 0.99 -0.75 4.49 4.84 3khuD1 SER 158 HB2 -0.05 -0.09 0.06 -0.04 3.95 3.82 3khuD1 SER 158 HB3 -0.04 -0.08 0.18 -0.04 3.93 3.95 3khuD1 ASN 159 H 0.05 0.68 0.14 -0.55 8.53 8.85 3khuD1 ASN 159 HA 0.05 0.39 0.90 -0.75 4.76 5.35 3khuD1 ASN 159 HB2 0.18 -0.05 -0.20 -0.04 2.88 2.76 3khuD1 ASN 159 HB3 0.26 -0.05 0.01 -0.04 2.79 2.96 3khuD1 ASN 159 HD21 -0.06 -0.11 -0.06 -0.04 7.03 6.76 3khuD1 ASN 159 HD22 0.03 0.62 0.22 -0.04 7.74 8.58 3khuD1 PRO 160 HA -0.13 0.10 0.34 -0.51 4.44 4.23 3khuD1 PRO 160 HB2 -0.48 0.05 -0.07 -0.04 2.28 1.74 3khuD1 PRO 160 HB3 -0.25 -0.06 0.05 -0.04 2.02 1.72 3khuD1 PRO 160 HG2 -0.01 0.11 -0.06 -0.04 2.03 2.03 3khuD1 PRO 160 HG3 -0.05 -0.07 -0.11 -0.04 2.03 1.75 3khuD1 PRO 160 HD2 0.03 0.22 0.01 -0.04 3.68 3.90 3khuD1 PRO 160 HD3 0.00 -0.05 -0.31 -0.04 3.65 3.25 3khuD1 GLN 161 H -0.23 0.11 0.23 -0.55 8.47 8.03 3khuD1 GLN 161 HA -0.10 0.00 0.85 -0.75 4.36 4.35 3khuD1 GLN 161 HB2 -0.04 0.00 0.04 -0.04 2.15 2.11 3khuD1 GLN 161 HB3 -0.06 0.00 0.08 -0.04 2.02 2.00 3khuD1 GLN 161 HG2 -0.05 -0.12 0.03 -0.04 2.40 2.21 3khuD1 GLN 161 HG3 -0.12 0.15 0.21 -0.04 2.39 2.59 3khuD1 GLN 161 HE21 -0.08 -0.01 0.01 -0.04 6.97 6.84 3khuD1 GLN 161 HE22 -0.10 -0.05 0.07 -0.04 7.69 7.57 3khuD1 PHE 162 H 0.11 0.29 -0.02 -0.55 8.34 8.17 3khuD1 PHE 162 HA 0.01 0.12 0.68 -0.75 4.62 4.67 3khuD1 PHE 162 HB2 0.00 0.12 0.14 -0.04 3.15 3.37 3khuD1 PHE 162 HB3 -0.00 -0.02 0.12 -0.04 3.06 3.12 3khuD1 PHE 162 HD2 -0.02 0.03 -0.07 -0.04 7.28 7.19 3khuD1 PHE 162 HE2 -0.04 0.00 -0.11 -0.04 7.38 7.19 3khuD1 PHE 162 HZ -0.04 -0.04 -0.18 -0.04 7.32 7.02 3khuD1 LEU 163 H 0.04 0.11 -0.11 -0.55 8.37 7.85 3khuD1 LEU 163 HA 0.10 0.23 0.77 -0.75 4.35 4.69 3khuD1 LEU 163 HB2 0.06 -0.09 -0.02 -0.04 1.64 1.55 3khuD1 LEU 163 HB3 0.07 -0.02 -0.04 -0.04 1.64 1.62 3khuD1 LEU 163 HG 0.04 -0.13 -0.06 -0.04 1.64 1.46 3khuD1 LEU 163 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 3khuD1 LEU 163 HD23 0.09 0.08 -0.21 -0.04 0.89 0.81 3khuD1 ALA 164 H 0.08 0.24 0.05 -0.55 8.40 8.22 3khuD1 ALA 164 HA 0.07 0.10 0.80 -0.75 4.34 4.56 3khuD1 ALA 164 HB3 0.09 0.04 0.00 -0.04 1.41 1.50 3khuD1 GLU 165 H 0.11 0.11 0.10 -0.55 8.60 8.38 3khuD1 GLU 165 HA 0.11 -0.01 0.42 -0.75 4.29 4.06 3khuD1 GLU 165 HB2 0.23 -0.04 0.17 -0.04 2.09 2.41 3khuD1 GLU 165 HB3 0.13 0.08 0.06 -0.04 1.99 2.22 3khuD1 GLU 165 HG2 0.20 0.01 0.10 -0.04 2.34 2.61 3khuD1 GLU 165 HG3 0.24 -0.08 0.07 -0.04 2.34 2.54 3khuD1 GLY 166 H 0.05 0.09 0.27 -0.55 8.43 8.29 3khuD1 GLY 166 HA2 0.01 0.02 0.48 -0.51 4.01 4.01 3khuD1 GLY 166 HA3 0.01 0.23 0.62 -0.51 4.01 4.35 3khuD1 THR 167 H 0.03 0.49 -0.19 -0.55 8.28 8.06 3khuD1 THR 167 HA 0.01 0.21 0.87 -0.75 4.39 4.73 3khuD1 THR 167 HB 0.04 -0.01 0.16 -0.04 4.32 4.47 3khuD1 THR 167 HG23 0.02 0.02 -0.16 -0.04 1.22 1.06 3khuD1 ALA 168 H 0.02 0.06 0.03 -0.55 8.40 7.96 3khuD1 ALA 168 HA 0.06 0.03 0.24 -0.75 4.34 3.92 3khuD1 ALA 168 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 3khuD1 ILE 169 H -0.01 0.10 -0.19 -0.55 8.25 7.60 3khuD1 ILE 169 HA 0.01 0.12 0.32 -0.75 4.18 3.87 3khuD1 ILE 169 HB -0.03 0.03 0.04 -0.04 1.89 1.90 3khuD1 ILE 169 HG12 -0.04 -0.14 -0.06 -0.04 1.49 1.21 3khuD1 ILE 169 HG13 -0.06 -0.04 -0.26 -0.04 1.21 0.81 3khuD1 ILE 169 HG23 -0.04 0.03 -0.16 -0.04 0.93 0.71 3khuD1 ILE 169 HD13 -0.03 0.01 -0.12 -0.04 0.88 0.70 3khuD1 LYS 170 H 0.02 0.05 -0.16 -0.55 8.42 7.78 3khuD1 LYS 170 HA 0.05 0.10 0.45 -0.75 4.32 4.17 3khuD1 LYS 170 HB2 0.03 0.00 0.11 -0.04 1.87 1.98 3khuD1 LYS 170 HB3 0.04 0.08 0.01 -0.04 1.79 1.88 3khuD1 LYS 170 HG2 0.03 0.06 0.02 -0.04 1.46 1.52 3khuD1 LYS 170 HG3 0.02 -0.09 0.03 -0.04 1.46 1.37 3khuD1 LYS 170 HD2 0.02 -0.02 0.03 -0.04 1.69 1.69 3khuD1 LYS 170 HD3 0.03 0.05 0.01 -0.04 1.68 1.73 3khuD1 LYS 170 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 3khuD1 LYS 170 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 3khuD1 ASP 171 H 0.06 0.56 -0.18 -0.55 8.40 8.29 3khuD1 ASP 171 HA 0.08 0.08 0.26 -0.75 4.63 4.30 3khuD1 ASP 171 HB2 0.08 -0.01 0.09 -0.04 2.71 2.84 3khuD1 ASP 171 HB3 0.11 0.11 0.07 -0.04 2.70 2.94 3khuD1 LEU 172 H 0.10 0.26 -0.41 -0.55 8.37 7.77 3khuD1 LEU 172 HA 0.24 0.09 0.63 -0.75 4.35 4.55 3khuD1 LEU 172 HB2 0.08 0.03 0.10 -0.04 1.64 1.81 3khuD1 LEU 172 HB3 0.16 0.02 -0.05 -0.04 1.64 1.73 3khuD1 LEU 172 HG 0.11 -0.02 -0.10 -0.04 1.64 1.58 3khuD1 LEU 172 HD13 0.04 -0.03 -0.29 -0.04 0.93 0.61 3khuD1 LEU 172 HD23 0.17 0.00 -0.04 -0.04 0.89 0.98 3khuD1 LYS 173 H 0.12 0.48 0.04 -0.55 8.42 8.51 3khuD1 LYS 173 HA 0.29 0.11 0.48 -0.75 4.32 4.45 3khuD1 LYS 173 HB2 0.08 -0.05 0.12 -0.04 1.87 1.98 3khuD1 LYS 173 HB3 0.11 0.00 0.00 -0.04 1.79 1.87 3khuD1 LYS 173 HG2 -0.09 0.06 -0.02 -0.04 1.46 1.36 3khuD1 LYS 173 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 3khuD1 LYS 173 HD2 -0.01 -0.10 -0.08 -0.04 1.69 1.46 3khuD1 LYS 173 HD3 0.02 0.04 -0.03 -0.04 1.68 1.67 3khuD1 LYS 173 HE2 -0.07 0.09 -0.05 -0.04 2.99 2.93 3khuD1 LYS 173 HE3 -0.14 -0.08 -0.05 -0.04 2.99 2.68 3khuD1 ASN 174 H 0.15 0.46 -0.23 -0.55 8.53 8.37 3khuD1 ASN 174 HA 0.13 0.23 0.75 -0.75 4.76 5.11 3khuD1 ASN 174 HB2 0.09 -0.05 -0.13 -0.04 2.88 2.75 3khuD1 ASN 174 HB3 0.07 -0.03 0.13 -0.04 2.79 2.92 3khuD1 ASN 174 HD21 0.03 -0.04 -0.01 -0.04 7.03 6.97 3khuD1 ASN 174 HD22 0.04 -0.08 0.01 -0.04 7.74 7.67 3khuD1 PRO 175 HA 0.05 -0.01 0.55 -0.51 4.44 4.52 3khuD1 PRO 175 HB2 -0.00 0.01 -0.15 -0.04 2.28 2.10 3khuD1 PRO 175 HB3 0.10 0.19 0.12 -0.04 2.02 2.39 3khuD1 PRO 175 HG2 -0.04 -0.03 -0.16 -0.04 2.03 1.75 3khuD1 PRO 175 HG3 0.06 0.04 -0.09 -0.04 2.03 1.99 3khuD1 PRO 175 HD2 0.09 0.14 -0.11 -0.04 3.68 3.76 3khuD1 PRO 175 HD3 0.26 0.25 -0.63 -0.04 3.65 3.49 3khuD1 ASP 176 H -0.04 0.05 0.20 -0.55 8.40 8.07 3khuD1 ASP 176 HA -0.05 0.06 0.47 -0.75 4.63 4.36 3khuD1 ASP 176 HB2 -0.14 -0.07 0.15 -0.04 2.71 2.61 3khuD1 ASP 176 HB3 -0.11 -0.00 0.03 -0.04 2.70 2.58 3khuD1 ARG 177 H -0.14 0.11 -0.04 -0.55 8.46 7.84 3khuD1 ARG 177 HA -0.11 0.33 0.38 -0.75 4.34 4.19 3khuD1 ARG 177 HB2 -0.13 0.12 0.09 -0.04 1.90 1.94 3khuD1 ARG 177 HB3 -0.14 0.06 -0.14 -0.04 1.80 1.54 3khuD1 ARG 177 HG2 -0.22 -0.04 -0.44 -0.04 1.67 0.93 3khuD1 ARG 177 HG3 -0.20 -0.04 -0.17 -0.04 1.67 1.22 3khuD1 ARG 177 HD2 -0.27 -0.02 -0.24 -0.04 3.22 2.66 3khuD1 ARG 177 HD3 -0.46 -0.04 -0.05 -0.04 3.22 2.62 3khuD1 VAL 178 H -0.15 0.76 0.35 -0.55 8.24 8.65 3khuD1 VAL 178 HA -0.11 0.10 0.80 -0.75 4.13 4.16 3khuD1 VAL 178 HB -0.33 0.03 0.09 -0.04 2.12 1.87 3khuD1 VAL 178 HG13 -0.81 -0.02 -0.20 -0.04 0.97 -0.10 3khuD1 VAL 178 HG23 -0.38 0.02 -0.11 -0.04 0.95 0.44 3khuD1 LEU 179 H -0.00 0.27 0.09 -0.55 8.37 8.18 3khuD1 LEU 179 HA -0.02 0.30 0.92 -0.75 4.35 4.79 3khuD1 LEU 179 HB2 0.11 0.01 -0.18 -0.04 1.64 1.53 3khuD1 LEU 179 HB3 0.25 0.02 0.05 -0.04 1.64 1.92 3khuD1 LEU 179 HG 0.07 -0.06 -0.28 -0.04 1.64 1.32 3khuD1 LEU 179 HD13 0.02 0.02 -0.15 -0.04 0.93 0.78 3khuD1 LEU 179 HD23 0.18 -0.02 -0.08 -0.04 0.89 0.93 3khuD1 ILE 180 H -0.01 0.68 0.32 -0.55 8.25 8.69 3khuD1 ILE 180 HA 0.03 0.33 1.06 -0.75 4.18 4.84 3khuD1 ILE 180 HB 0.01 -0.01 0.09 -0.04 1.89 1.94 3khuD1 ILE 180 HG12 0.07 0.04 -0.11 -0.04 1.49 1.45 3khuD1 ILE 180 HG13 -0.07 -0.07 -0.56 -0.04 1.21 0.47 3khuD1 ILE 180 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 3khuD1 ILE 180 HD13 0.08 0.01 -0.21 -0.04 0.88 0.72 3khuD1 GLY 181 H 0.01 0.74 0.36 -0.55 8.43 9.00 3khuD1 GLY 181 HA2 0.00 0.34 0.86 -0.51 4.01 4.71 3khuD1 GLY 181 HA3 -0.01 -0.10 0.13 -0.51 4.01 3.51 3khuD1 GLY 182 H -0.01 0.67 0.31 -0.55 8.43 8.85 3khuD1 GLY 182 HA2 -0.07 0.08 0.60 -0.51 4.01 4.11 3khuD1 GLY 182 HA3 -0.02 0.16 0.41 -0.51 4.01 4.05 3khuD1 ASP 183 H -0.05 0.19 0.24 -0.55 8.40 8.24 3khuD1 ASP 183 HA -0.03 -0.02 0.52 -0.75 4.63 4.35 3khuD1 ASP 183 HB2 -0.02 -0.02 0.20 -0.04 2.71 2.83 3khuD1 ASP 183 HB3 0.00 -0.04 0.16 -0.04 2.70 2.79 3khuD1 GLU 184 H 0.05 0.10 0.21 -0.55 8.60 8.42 3khuD1 GLU 184 HA 0.03 0.22 0.55 -0.75 4.29 4.33 3khuD1 THR 185 H 0.02 -0.11 -0.52 -0.55 8.28 7.13 3khuD1 THR 185 HA 0.02 0.25 0.55 -0.75 4.39 4.45 3khuD1 THR 185 HB 0.02 0.09 0.14 -0.04 4.32 4.52 3khuD1 THR 185 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 3khuD1 PRO 186 HA 0.01 0.15 0.44 -0.51 4.44 4.53 3khuD1 PRO 186 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 3khuD1 PRO 186 HB3 0.00 0.10 0.08 -0.04 2.02 2.16 3khuD1 PRO 186 HG2 0.01 0.08 0.10 -0.04 2.03 2.18 3khuD1 PRO 186 HG3 0.01 0.11 0.10 -0.04 2.03 2.20 3khuD1 PRO 186 HD2 0.01 0.07 0.23 -0.04 3.68 3.94 3khuD1 PRO 186 HD3 0.01 0.19 0.24 -0.04 3.65 4.05 3khuD1 GLU 187 H 0.01 0.14 -0.09 -0.55 8.60 8.11 3khuD1 GLU 187 HA 0.01 0.14 0.47 -0.75 4.29 4.16 3khuD1 GLU 187 HB2 0.02 -0.07 0.07 -0.04 2.09 2.07 3khuD1 GLU 187 HB3 0.04 0.08 -0.02 -0.04 1.99 2.05 3khuD1 GLU 187 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 3khuD1 GLU 187 HG3 0.02 0.06 0.01 -0.04 2.34 2.39 3khuD1 GLY 188 H 0.01 0.00 -0.30 -0.55 8.43 7.60 3khuD1 GLY 188 HA2 0.00 0.02 0.40 -0.51 4.01 3.93 3khuD1 GLY 188 HA3 0.00 0.01 0.29 -0.51 4.01 3.81 3khuD1 GLN 189 H 0.01 0.54 -0.24 -0.55 8.47 8.24 3khuD1 GLN 189 HA 0.02 0.04 0.34 -0.75 4.36 4.01 3khuD1 GLN 189 HB2 0.02 0.07 0.06 -0.04 2.15 2.26 3khuD1 GLN 189 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.97 3khuD1 GLN 189 HG2 0.02 0.11 -0.12 -0.04 2.40 2.36 3khuD1 GLN 189 HG3 0.01 -0.00 -0.08 -0.04 2.39 2.29 3khuD1 GLN 189 HE21 0.01 -0.03 -0.18 -0.04 6.97 6.73 3khuD1 GLN 189 HE22 0.01 0.42 -0.07 -0.04 7.69 8.01 3khuD1 ARG 190 H 0.02 0.41 -0.24 -0.55 8.46 8.10 3khuD1 ARG 190 HA 0.04 0.00 0.51 -0.75 4.34 4.14 3khuD1 ARG 190 HB2 0.01 0.00 0.11 -0.04 1.90 1.97 3khuD1 ARG 190 HB3 0.01 0.07 0.11 -0.04 1.80 1.95 3khuD1 ARG 190 HG2 0.03 0.02 -0.16 -0.04 1.67 1.52 3khuD1 ARG 190 HG3 0.05 -0.04 0.05 -0.04 1.67 1.69 3khuD1 ARG 190 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 3khuD1 ARG 190 HD3 -0.04 0.00 -0.01 -0.04 3.22 3.13 3khuD1 ALA 191 H 0.05 0.46 -0.21 -0.55 8.40 8.16 3khuD1 ALA 191 HA 0.10 0.09 0.46 -0.75 4.34 4.23 3khuD1 ALA 191 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 3khuD1 VAL 192 H 0.03 0.54 -0.10 -0.55 8.24 8.17 3khuD1 VAL 192 HA 0.04 -0.00 0.24 -0.75 4.13 3.66 3khuD1 VAL 192 HB 0.03 0.09 0.11 -0.04 2.12 2.30 3khuD1 VAL 192 HG13 0.02 0.00 -0.21 -0.04 0.97 0.75 3khuD1 VAL 192 HG23 0.01 0.03 -0.14 -0.04 0.95 0.82 3khuD1 GLN 193 H 0.05 0.48 -0.24 -0.55 8.47 8.21 3khuD1 GLN 193 HA 0.04 0.02 0.33 -0.75 4.36 4.00 3khuD1 GLN 193 HB2 0.03 -0.01 0.07 -0.04 2.15 2.20 3khuD1 GLN 193 HB3 0.05 0.02 0.11 -0.04 2.02 2.16 3khuD1 ALA 194 H 0.11 0.38 -0.29 -0.55 8.40 8.04 3khuD1 ALA 194 HA 0.12 0.16 0.48 -0.75 4.34 4.35 3khuD1 ALA 194 HB3 0.28 0.01 0.04 -0.04 1.41 1.69 3khuD1 LEU 195 H 0.10 0.46 -0.26 -0.55 8.37 8.12 3khuD1 LEU 195 HA 0.09 0.04 0.43 -0.75 4.35 4.16 3khuD1 LEU 195 HB2 0.07 -0.03 -0.02 -0.04 1.64 1.62 3khuD1 LEU 195 HB3 0.11 0.09 0.03 -0.04 1.64 1.83 3khuD1 LEU 195 HG 0.36 0.02 -0.22 -0.04 1.64 1.76 3khuD1 LEU 195 HD13 0.13 -0.01 -0.04 -0.04 0.93 0.96 3khuD1 LEU 195 HD23 0.20 -0.02 -0.14 -0.04 0.89 0.89 3khuD1 CYS 196 H 0.10 0.55 -0.07 -0.55 8.50 8.53 3khuD1 CYS 196 HA 0.14 -0.01 0.40 -0.75 4.58 4.35 3khuD1 CYS 196 HB2 0.05 0.13 0.13 -0.04 2.97 3.24 3khuD1 CYS 196 HB3 0.03 -0.02 -0.07 -0.04 2.97 2.87 3khuD1 ALA 197 H 0.08 0.57 -0.27 -0.55 8.40 8.23 3khuD1 ALA 197 HA 0.04 -0.02 0.31 -0.75 4.34 3.92 3khuD1 ALA 197 HB3 0.05 0.04 0.09 -0.04 1.41 1.55 3khuD1 VAL 198 H 0.11 0.26 -0.39 -0.55 8.24 7.67 3khuD1 VAL 198 HA 0.21 0.07 0.47 -0.75 4.13 4.13 3khuD1 VAL 198 HB -0.02 0.11 0.14 -0.04 2.12 2.31 3khuD1 VAL 198 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 3khuD1 VAL 198 HG23 0.03 0.04 0.03 -0.04 0.95 1.00 3khuD1 TYR 199 H 0.10 0.38 -0.06 -0.55 8.29 8.16 3khuD1 TYR 199 HA -0.71 0.03 0.36 -0.75 4.56 3.50 3khuD1 TYR 199 HB2 -0.16 0.08 0.09 -0.04 3.06 3.03 3khuD1 TYR 199 HB3 -0.47 -0.02 -0.03 -0.04 2.98 2.42 3khuD1 TYR 199 HD2 -0.38 0.11 -0.06 -0.04 7.15 6.78 3khuD1 TYR 199 HE2 0.19 -0.04 -0.08 -0.04 6.85 6.88 3khuD1 GLU 200 H 0.05 0.49 -0.34 -0.55 8.60 8.26 3khuD1 GLU 200 HA -0.08 0.21 0.37 -0.75 4.29 4.03 3khuD1 GLU 200 HB2 -0.02 0.10 0.07 -0.04 2.09 2.20 3khuD1 GLU 200 HB3 -0.06 -0.08 0.06 -0.04 1.99 1.87 3khuD1 GLU 200 HG2 -0.04 -0.05 -0.02 -0.04 2.34 2.19 3khuD1 GLU 200 HG3 -0.01 0.13 -0.10 -0.04 2.34 2.31 3khuD1 HIS 201 H 0.29 0.43 -0.51 -0.55 8.41 8.08 3khuD1 HIS 201 HA 0.12 -0.03 0.53 -0.75 4.63 4.50 3khuD1 HIS 201 HB2 0.44 0.11 0.05 -0.04 3.26 3.82 3khuD1 HIS 201 HB3 0.24 0.12 0.06 -0.04 3.20 3.58 3khuD1 HIS 201 HD2 0.05 -0.02 0.11 -0.04 6.97 7.08 3khuD1 HIS 201 HE1 0.03 -0.07 -0.05 -0.04 7.75 7.61 3khuD1 TRP 202 H 0.10 0.38 -0.16 -0.55 7.97 7.74 3khuD1 TRP 202 HA 0.06 0.10 0.51 -0.75 4.62 4.53 3khuD1 TRP 202 HB2 0.07 -0.07 0.18 -0.04 3.23 3.37 3khuD1 TRP 202 HB3 0.08 0.05 -0.20 -0.04 3.23 3.12 3khuD1 TRP 202 HD1 0.08 0.14 0.05 -0.04 7.22 7.46 3khuD1 TRP 202 HE1 0.11 0.41 0.09 -0.04 10.20 10.78 3khuD1 TRP 202 HE3 0.10 -0.02 -0.13 -0.04 7.59 7.49 3khuD1 TRP 202 HZ2 0.20 -0.06 -0.08 -0.04 7.44 7.47 3khuD1 TRP 202 HZ3 -0.11 0.05 -0.18 -0.04 7.13 6.85 3khuD1 TRP 202 HH2 -0.24 -0.12 -0.13 -0.04 7.19 6.66 3khuD1 VAL 203 H -0.38 0.50 0.19 -0.55 8.24 8.00 3khuD1 VAL 203 HA -0.17 0.23 0.94 -0.75 4.13 4.37 3khuD1 VAL 203 HB -0.41 -0.06 -0.08 -0.04 2.12 1.54 3khuD1 VAL 203 HG13 -0.19 0.02 -0.18 -0.04 0.97 0.58 3khuD1 VAL 203 HG23 -1.04 0.01 -0.12 -0.04 0.95 -0.25 3khuD1 PRO 204 HA -0.04 0.07 0.47 -0.51 4.44 4.43 3khuD1 PRO 204 HB2 -0.04 -0.13 -0.02 -0.04 2.28 2.05 3khuD1 PRO 204 HB3 -0.02 0.00 0.08 -0.04 2.02 2.04 3khuD1 PRO 204 HG2 -0.02 0.04 0.05 -0.04 2.03 2.06 3khuD1 PRO 204 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 3khuD1 PRO 204 HD2 -0.06 0.13 0.18 -0.04 3.68 3.88 3khuD1 PRO 204 HD3 -0.02 0.32 0.16 -0.04 3.65 4.07 3khuD1 ARG 205 H -0.04 0.16 0.18 -0.55 8.46 8.20 3khuD1 ARG 205 HA -0.05 0.13 0.32 -0.75 4.34 3.98 3khuD1 ARG 205 HB2 -0.03 0.06 0.15 -0.04 1.90 2.04 3khuD1 ARG 205 HB3 -0.03 -0.05 0.09 -0.04 1.80 1.77 3khuD1 ARG 205 HG2 -0.02 -0.02 -0.00 -0.04 1.67 1.59 3khuD1 ARG 205 HG3 -0.03 0.01 -0.09 -0.04 1.67 1.53 3khuD1 ARG 205 HD2 -0.03 0.03 0.06 -0.04 3.22 3.25 3khuD1 ARG 205 HD3 -0.02 0.02 0.00 -0.04 3.22 3.18 3khuD1 GLU 206 H -0.04 0.03 -0.29 -0.55 8.60 7.76 3khuD1 GLU 206 HA -0.04 0.09 0.37 -0.75 4.29 3.96 3khuD1 GLU 206 HB2 -0.03 0.01 0.09 -0.04 2.09 2.11 3khuD1 GLU 206 HB3 -0.03 -0.05 0.06 -0.04 1.99 1.94 3khuD1 GLU 206 HG2 -0.04 0.11 -0.19 -0.04 2.34 2.19 3khuD1 GLU 206 HG3 -0.03 -0.01 -0.05 -0.04 2.34 2.22 3khuD1 LYS 207 H -0.07 0.49 -0.45 -0.55 8.42 7.84 3khuD1 LYS 207 HA -0.07 0.15 0.81 -0.75 4.32 4.45 3khuD1 LYS 207 HB2 -0.08 0.10 0.01 -0.04 1.87 1.86 3khuD1 LYS 207 HB3 -0.09 -0.03 0.07 -0.04 1.79 1.69 3khuD1 LYS 207 HG2 -0.06 0.12 0.06 -0.04 1.46 1.55 3khuD1 LYS 207 HG3 -0.05 -0.17 -0.13 -0.04 1.46 1.08 3khuD1 LYS 207 HD2 -0.03 -0.09 0.00 -0.04 1.69 1.53 3khuD1 LYS 207 HD3 -0.05 0.15 -0.03 -0.04 1.68 1.72 3khuD1 LYS 207 HE2 -0.04 0.05 0.06 -0.04 2.99 3.03 3khuD1 LYS 207 HE3 -0.02 -0.13 -0.01 -0.04 2.99 2.78 3khuD1 ILE 208 H -0.08 0.47 -0.27 -0.55 8.25 7.82 3khuD1 ILE 208 HA -0.14 0.10 0.93 -0.75 4.18 4.32 3khuD1 ILE 208 HB -0.07 0.07 0.13 -0.04 1.89 1.98 3khuD1 ILE 208 HG12 -0.21 -0.04 -0.16 -0.04 1.49 1.04 3khuD1 ILE 208 HG13 -0.13 0.08 -0.34 -0.04 1.21 0.78 3khuD1 ILE 208 HG23 -0.08 -0.04 -0.21 -0.04 0.93 0.55 3khuD1 ILE 208 HD13 -0.07 -0.01 -0.18 -0.04 0.88 0.57 3khuD1 LEU 209 H -0.09 0.85 0.32 -0.55 8.37 8.91 3khuD1 LEU 209 HA -0.04 0.14 0.86 -0.75 4.35 4.55 3khuD1 LEU 209 HB2 -0.06 0.06 -0.07 -0.04 1.64 1.52 3khuD1 LEU 209 HB3 -0.05 -0.05 0.11 -0.04 1.64 1.61 3khuD1 LEU 209 HG -0.02 -0.01 -0.24 -0.04 1.64 1.33 3khuD1 LEU 209 HD13 -0.03 0.00 0.02 -0.04 0.93 0.88 3khuD1 LEU 209 HD23 -0.05 -0.03 -0.10 -0.04 0.89 0.67 3khuD1 THR 210 H -0.02 0.22 0.20 -0.55 8.28 8.13 3khuD1 THR 210 HA -0.00 0.38 1.06 -0.75 4.39 5.07 3khuD1 THR 210 HB 0.01 -0.02 0.05 -0.04 4.32 4.32 3khuD1 THR 210 HG23 -0.01 0.02 -0.20 -0.04 1.22 0.99 3khuD1 THR 211 H 0.01 0.58 0.44 -0.55 8.28 8.76 3khuD1 THR 211 HA 0.02 0.17 0.82 -0.75 4.39 4.65 3khuD1 THR 211 HB 0.04 -0.17 0.11 -0.04 4.32 4.26 3khuD1 THR 211 HG23 0.01 0.04 -0.36 -0.04 1.22 0.86 3khuD1 ASN 212 H 0.07 0.10 0.18 -0.55 8.53 8.33 3khuD1 ASN 212 HA 0.04 0.53 0.91 -0.75 4.76 5.48 3khuD1 ASN 212 HB2 0.17 -0.04 0.20 -0.04 2.88 3.17 3khuD1 ASN 212 HB3 0.12 0.13 0.16 -0.04 2.79 3.16 3khuD1 ASN 212 HD21 0.17 0.04 0.03 -0.04 7.03 7.23 3khuD1 ASN 212 HD22 0.15 0.13 0.07 -0.04 7.74 8.04 3khuD1 THR 213 H -0.10 0.22 0.03 -0.55 8.28 7.88 3khuD1 THR 213 HA -0.09 0.11 0.22 -0.75 4.39 3.87 3khuD1 THR 213 HB -0.68 -0.03 0.01 -0.04 4.32 3.58 3khuD1 THR 213 HG23 -0.25 0.01 -0.13 -0.04 1.22 0.81 3khuD1 TRP 214 H 0.11 0.13 -0.11 -0.55 7.97 7.55 3khuD1 TRP 214 HA -0.00 -0.00 0.42 -0.75 4.62 4.29 3khuD1 TRP 214 HB2 -0.00 0.00 0.07 -0.04 3.23 3.26 3khuD1 TRP 214 HB3 -0.00 0.10 -0.03 -0.04 3.23 3.26 3khuD1 TRP 214 HD1 -0.00 -0.06 0.03 -0.04 7.22 7.14 3khuD1 TRP 214 HE1 -0.00 0.05 0.01 -0.04 10.20 10.21 3khuD1 TRP 214 HE3 0.00 -0.05 0.04 -0.04 7.59 7.54 3khuD1 TRP 214 HZ2 -0.00 0.06 0.01 -0.04 7.44 7.46 3khuD1 TRP 214 HZ3 0.00 0.02 0.04 -0.04 7.13 7.16 3khuD1 TRP 214 HH2 -0.00 0.07 0.02 -0.04 7.19 7.24 3khuD1 SER 215 H 0.23 0.07 -0.27 -0.55 8.46 7.94 3khuD1 SER 215 HA 0.10 0.07 0.35 -0.75 4.49 4.26 3khuD1 SER 215 HB2 0.08 0.10 0.08 -0.04 3.95 4.17 3khuD1 SER 215 HB3 0.05 0.10 -0.01 -0.04 3.93 4.04 3khuD1 SER 216 H 0.06 0.30 -0.45 -0.55 8.46 7.82 3khuD1 SER 216 HA 0.04 0.12 0.27 -0.75 4.49 4.16 3khuD1 SER 216 HB2 0.02 0.06 -0.10 -0.04 3.95 3.89 3khuD1 SER 216 HB3 -0.00 0.03 0.11 -0.04 3.93 4.03 3khuD1 GLU 217 H 0.02 0.46 0.00 -0.55 8.60 8.54 3khuD1 GLU 217 HA -0.00 0.06 0.41 -0.75 4.29 4.00 3khuD1 GLU 217 HB2 0.05 0.01 0.20 -0.04 2.09 2.32 3khuD1 GLU 217 HB3 0.03 -0.01 -0.08 -0.04 1.99 1.89 3khuD1 GLU 217 HG2 -0.03 0.05 0.00 -0.04 2.34 2.33 3khuD1 GLU 217 HG3 -0.05 0.13 0.08 -0.04 2.34 2.46 3khuD1 LEU 218 H 0.08 0.67 -0.11 -0.55 8.37 8.45 3khuD1 LEU 218 HA 0.02 -0.03 0.39 -0.75 4.35 3.98 3khuD1 LEU 218 HB2 0.07 -0.05 0.08 -0.04 1.64 1.70 3khuD1 LEU 218 HB3 0.06 0.10 0.08 -0.04 1.64 1.83 3khuD1 LEU 218 HG 0.01 0.02 -0.16 -0.04 1.64 1.47 3khuD1 LEU 218 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.90 3khuD1 LEU 218 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 3khuD1 SER 219 H 0.04 0.53 -0.29 -0.55 8.46 8.19 3khuD1 SER 219 HA -0.00 -0.02 0.34 -0.75 4.49 4.06 3khuD1 SER 219 HB2 0.07 0.13 0.12 -0.04 3.95 4.23 3khuD1 SER 219 HB3 0.05 -0.04 -0.02 -0.04 3.93 3.88 3khuD1 LYS 220 H 0.04 0.41 -0.26 -0.55 8.42 8.05 3khuD1 LYS 220 HA 0.17 0.08 0.36 -0.75 4.32 4.18 3khuD1 LYS 220 HB2 -0.12 0.05 0.09 -0.04 1.87 1.85 3khuD1 LYS 220 HB3 -0.04 0.11 0.17 -0.04 1.79 1.99 3khuD1 LYS 220 HG2 -0.15 -0.08 0.00 -0.04 1.46 1.19 3khuD1 LYS 220 HG3 -0.06 -0.05 -0.27 -0.04 1.46 1.04 3khuD1 LYS 220 HD2 -0.05 -0.04 0.08 -0.04 1.69 1.64 3khuD1 LYS 220 HD3 -0.68 0.16 0.02 -0.04 1.68 1.14 3khuD1 LYS 220 HE2 -0.17 -0.08 0.04 -0.04 2.99 2.75 3khuD1 LYS 220 HE3 -0.04 -0.09 -0.02 -0.04 2.99 2.80 3khuD1 LEU 221 H -0.01 0.33 -0.07 -0.55 8.37 8.07 3khuD1 LEU 221 HA -0.03 -0.01 0.43 -0.75 4.35 3.99 3khuD1 LEU 221 HB2 -0.06 0.08 0.13 -0.04 1.64 1.75 3khuD1 LEU 221 HB3 -0.09 0.00 0.01 -0.04 1.64 1.53 3khuD1 LEU 221 HG -0.02 0.16 0.11 -0.04 1.64 1.85 3khuD1 LEU 221 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 3khuD1 LEU 221 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.81 3khuD1 ALA 222 H -0.05 0.71 -0.11 -0.55 8.40 8.40 3khuD1 ALA 222 HA -0.23 -0.02 0.34 -0.75 4.34 3.67 3khuD1 ALA 222 HB3 -0.02 0.01 0.05 -0.04 1.41 1.42 3khuD1 ALA 223 H -0.01 0.73 -0.13 -0.55 8.40 8.44 3khuD1 ALA 223 HA -0.09 0.02 0.36 -0.75 4.34 3.87 3khuD1 ALA 223 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 3khuD1 ASN 224 H 0.01 0.45 -0.24 -0.55 8.53 8.20 3khuD1 ASN 224 HA -0.07 0.00 0.40 -0.75 4.76 4.34 3khuD1 ASN 224 HB2 0.01 0.20 0.16 -0.04 2.88 3.21 3khuD1 ASN 224 HB3 0.05 -0.10 -0.03 -0.04 2.79 2.66 3khuD1 ASN 224 HD21 0.12 -0.05 -0.03 -0.04 7.03 7.04 3khuD1 ASN 224 HD22 0.12 0.00 -0.06 -0.04 7.74 7.76 3khuD1 ALA 225 H -0.15 0.49 -0.20 -0.55 8.40 7.99 3khuD1 ALA 225 HA -0.22 -0.03 0.45 -0.75 4.34 3.79 3khuD1 ALA 225 HB3 -0.72 0.04 0.12 -0.04 1.41 0.80 3khuD1 PHE 226 H 0.24 0.67 -0.07 -0.55 8.34 8.62 3khuD1 PHE 226 HA 0.18 0.01 0.38 -0.75 4.62 4.43 3khuD1 PHE 226 HB2 -0.04 0.12 0.16 -0.04 3.15 3.35 3khuD1 PHE 226 HB3 0.01 0.01 -0.03 -0.04 3.06 3.01 3khuD1 PHE 226 HD2 0.03 0.14 0.03 -0.04 7.28 7.43 3khuD1 PHE 226 HE2 0.15 -0.02 -0.02 -0.04 7.38 7.45 3khuD1 PHE 226 HZ 0.17 -0.02 -0.03 -0.04 7.32 7.41 3khuD1 LEU 227 H -0.08 0.48 -0.15 -0.55 8.37 8.08 3khuD1 LEU 227 HA -0.04 0.10 0.51 -0.75 4.35 4.17 3khuD1 LEU 227 HB2 -0.41 0.05 0.20 -0.04 1.64 1.43 3khuD1 LEU 227 HB3 -0.17 -0.08 0.05 -0.04 1.64 1.40 3khuD1 LEU 227 HG -0.14 0.13 0.05 -0.04 1.64 1.64 3khuD1 LEU 227 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 3khuD1 LEU 227 HD23 -0.68 -0.00 -0.00 -0.04 0.89 0.16 3khuD1 ALA 228 H -0.58 0.70 -0.04 -0.55 8.40 7.93 3khuD1 ALA 228 HA -0.61 -0.04 0.46 -0.75 4.34 3.40 3khuD1 ALA 228 HB3 -0.80 0.00 0.11 -0.04 1.41 0.68 3khuD1 GLN 229 H -0.05 0.54 -0.23 -0.55 8.47 8.19 3khuD1 GLN 229 HA 0.02 -0.05 0.48 -0.75 4.36 4.06 3khuD1 GLN 229 HB2 0.17 0.02 0.12 -0.04 2.15 2.42 3khuD1 GLN 229 HB3 0.01 0.14 0.17 -0.04 2.02 2.31 3khuD1 GLN 229 HG2 -0.08 0.02 -0.18 -0.04 2.40 2.12 3khuD1 GLN 229 HG3 -0.13 -0.07 0.04 -0.04 2.39 2.19 3khuD1 GLN 229 HE21 -0.40 -0.03 -0.03 -0.04 6.97 6.47 3khuD1 GLN 229 HE22 -0.20 0.07 -0.01 -0.04 7.69 7.50 3khuD1 ARG 230 H 0.04 0.49 -0.15 -0.55 8.46 8.29 3khuD1 ARG 230 HA 0.05 -0.01 0.47 -0.75 4.34 4.10 3khuD1 ARG 230 HB2 0.17 0.06 0.26 -0.04 1.90 2.35 3khuD1 ARG 230 HB3 0.13 0.15 0.11 -0.04 1.80 2.15 3khuD1 ARG 230 HG2 0.08 -0.04 0.07 -0.04 1.67 1.74 3khuD1 ARG 230 HG3 0.09 0.10 0.14 -0.04 1.67 1.97 3khuD1 ARG 230 HD2 0.10 -0.04 -0.00 -0.04 3.22 3.23 3khuD1 ARG 230 HD3 0.10 -0.09 0.06 -0.04 3.22 3.24 3khuD1 ILE 231 H 0.09 0.36 -0.14 -0.55 8.25 8.01 3khuD1 ILE 231 HA 0.08 0.07 0.40 -0.75 4.18 3.97 3khuD1 ILE 231 HB 0.19 0.10 0.20 -0.04 1.89 2.34 3khuD1 ILE 231 HG12 -0.01 -0.03 0.00 -0.04 1.49 1.41 3khuD1 ILE 231 HG13 0.19 0.19 0.13 -0.04 1.21 1.68 3khuD1 ILE 231 HG23 0.21 -0.02 -0.07 -0.04 0.93 1.00 3khuD1 ILE 231 HD13 0.18 -0.05 0.02 -0.04 0.88 0.99 3khuD1 SER 232 H 0.13 0.65 0.03 -0.55 8.46 8.73 3khuD1 SER 232 HA 0.12 -0.02 0.48 -0.75 4.49 4.32 3khuD1 SER 232 HB2 0.10 0.07 0.21 -0.04 3.95 4.29 3khuD1 SER 232 HB3 0.07 -0.04 0.07 -0.04 3.93 3.99 3khuD1 SER 233 H 0.04 0.69 -0.21 -0.55 8.46 8.43 3khuD1 SER 233 HA -0.00 -0.01 0.47 -0.75 4.49 4.20 3khuD1 SER 233 HB2 0.02 0.14 0.22 -0.04 3.95 4.29 3khuD1 SER 233 HB3 -0.00 -0.06 0.06 -0.04 3.93 3.88 3khuD1 ILE 234 H 0.04 0.69 -0.00 -0.55 8.25 8.43 3khuD1 ILE 234 HA 0.02 0.00 0.34 -0.75 4.18 3.79 3khuD1 ILE 234 HB 0.04 0.13 0.11 -0.04 1.89 2.13 3khuD1 ILE 234 HG12 0.02 0.18 -0.02 -0.04 1.49 1.63 3khuD1 ILE 234 HG13 0.02 -0.15 0.01 -0.04 1.21 1.05 3khuD1 ILE 234 HG23 0.03 -0.02 -0.26 -0.04 0.93 0.63 3khuD1 ILE 234 HD13 0.02 -0.00 0.02 -0.04 0.88 0.87 3khuD1 ASN 235 H 0.05 0.68 -0.21 -0.55 8.53 8.50 3khuD1 ASN 235 HA 0.02 -0.09 0.47 -0.75 4.76 4.41 3khuD1 ASN 235 HB2 0.05 0.10 0.18 -0.04 2.88 3.17 3khuD1 ASN 235 HB3 0.02 -0.02 0.05 -0.04 2.79 2.80 3khuD1 ASN 235 HD21 0.03 -0.15 -0.03 -0.04 7.03 6.84 3khuD1 ASN 235 HD22 0.04 -0.04 -0.05 -0.04 7.74 7.65 3khuD1 SER 236 H 0.04 0.69 -0.16 -0.55 8.46 8.48 3khuD1 SER 236 HA 0.10 -0.01 0.48 -0.75 4.49 4.31 3khuD1 SER 236 HB2 0.02 -0.08 0.09 -0.04 3.95 3.95 3khuD1 SER 236 HB3 0.03 0.13 0.18 -0.04 3.93 4.23 3khuD1 ILE 237 H 0.03 0.53 -0.17 -0.55 8.25 8.09 3khuD1 ILE 237 HA 0.02 0.00 0.49 -0.75 4.18 3.94 3khuD1 ILE 237 HB 0.02 0.18 0.17 -0.04 1.89 2.22 3khuD1 ILE 237 HG12 0.01 0.24 0.04 -0.04 1.49 1.74 3khuD1 ILE 237 HG13 0.01 -0.02 -0.03 -0.04 1.21 1.13 3khuD1 ILE 237 HG23 0.01 -0.04 -0.07 -0.04 0.93 0.79 3khuD1 ILE 237 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 3khuD1 SER 238 H 0.03 0.46 -0.30 -0.55 8.46 8.10 3khuD1 SER 238 HA 0.02 -0.07 0.33 -0.75 4.49 4.01 3khuD1 SER 238 HB2 0.01 -0.19 0.04 -0.04 3.95 3.78 3khuD1 SER 238 HB3 0.01 0.05 0.11 -0.04 3.93 4.06 3khuD1 ALA 239 H 0.05 0.47 -0.21 -0.55 8.40 8.16 3khuD1 ALA 239 HA 0.04 -0.02 0.36 -0.75 4.34 3.97 3khuD1 ALA 239 HB3 0.13 0.06 0.10 -0.04 1.41 1.66 3khuD1 LEU 240 H 0.04 0.36 -0.23 -0.55 8.37 7.99 3khuD1 LEU 240 HA 0.03 0.05 0.39 -0.75 4.35 4.07 3khuD1 LEU 240 HB2 0.03 0.09 0.16 -0.04 1.64 1.88 3khuD1 LEU 240 HB3 0.02 0.05 0.04 -0.04 1.64 1.72 3khuD1 LEU 240 HG 0.01 -0.03 -0.05 -0.04 1.64 1.53 3khuD1 LEU 240 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 3khuD1 LEU 240 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 3khuD1 CYS 241 H 0.03 0.62 -0.16 -0.55 8.50 8.44 3khuD1 CYS 241 HA 0.02 -0.08 0.43 -0.75 4.58 4.20 3khuD1 CYS 241 HB2 0.02 0.05 0.13 -0.04 2.97 3.13 3khuD1 CYS 241 HB3 0.02 0.24 -0.20 -0.04 2.97 2.98 3khuD1 GLU 242 H 0.03 0.51 -0.19 -0.55 8.60 8.41 3khuD1 GLU 242 HA 0.04 -0.06 0.07 -0.75 4.29 3.58 3khuD1 GLU 242 HB2 0.04 0.19 0.09 -0.04 2.09 2.37 3khuD1 GLU 242 HB3 0.04 -0.00 0.00 -0.04 1.99 1.99 3khuD1 GLU 242 HG2 0.05 0.14 -0.06 -0.04 2.34 2.44 3khuD1 GLU 242 HG3 0.04 -0.04 0.07 -0.04 2.34 2.37 3khuD1 ALA 243 H 0.03 0.27 -0.61 -0.55 8.40 7.54 3khuD1 ALA 243 HA 0.03 0.08 0.56 -0.75 4.34 4.26 3khuD1 ALA 243 HB3 0.03 0.00 0.07 -0.04 1.41 1.47 3khuD1 THR 244 H 0.02 0.29 -0.09 -0.55 8.28 7.95 3khuD1 THR 244 HA 0.02 0.24 1.04 -0.75 4.39 4.94 3khuD1 THR 244 HB 0.01 -0.05 0.03 -0.04 4.32 4.27 3khuD1 THR 244 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 3khuD1 GLY 245 H 0.02 0.56 0.18 -0.55 8.43 8.64 3khuD1 GLY 245 HA2 0.02 -0.05 0.38 -0.51 4.01 3.86 3khuD1 GLY 245 HA3 0.01 0.14 0.81 -0.51 4.01 4.47 3khuD1 ALA 246 H 0.01 0.05 -0.12 -0.55 8.40 7.79 3khuD1 ALA 246 HA 0.01 0.08 0.68 -0.75 4.34 4.36 3khuD1 ALA 246 HB3 0.01 -0.00 0.04 -0.04 1.41 1.41 3khuD1 ASP 247 H 0.00 0.14 0.17 -0.55 8.40 8.17 3khuD1 ASP 247 HA 0.01 0.43 0.99 -0.75 4.63 5.31 3khuD1 ASP 247 HB2 -0.01 0.15 0.05 -0.04 2.71 2.86 3khuD1 ASP 247 HB3 -0.00 -0.08 0.18 -0.04 2.70 2.76 3khuD1 VAL 248 H 0.01 0.65 0.30 -0.55 8.24 8.64 3khuD1 VAL 248 HA 0.01 0.06 0.16 -0.75 4.13 3.61 3khuD1 VAL 248 HB 0.01 0.02 0.15 -0.04 2.12 2.26 3khuD1 VAL 248 HG13 0.01 0.02 -0.05 -0.04 0.97 0.90 3khuD1 VAL 248 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 3khuD1 GLU 249 H -0.00 0.12 -0.13 -0.55 8.60 8.04 3khuD1 GLU 249 HA 0.00 0.13 0.45 -0.75 4.29 4.12 3khuD1 GLU 249 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.09 3khuD1 GLU 249 HB3 -0.01 0.06 0.02 -0.04 1.99 2.03 3khuD1 GLU 249 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 3khuD1 GLU 249 HG3 -0.01 0.03 0.03 -0.04 2.34 2.34 3khuD1 GLU 250 H -0.00 0.08 -0.19 -0.55 8.60 7.93 3khuD1 GLU 250 HA 0.00 0.08 0.51 -0.75 4.29 4.12 3khuD1 GLU 250 HB2 0.00 0.09 0.21 -0.04 2.09 2.34 3khuD1 GLU 250 HB3 0.00 0.03 0.06 -0.04 1.99 2.04 3khuD1 GLU 250 HG2 -0.00 0.03 0.05 -0.04 2.34 2.37 3khuD1 GLU 250 HG3 -0.01 -0.09 0.07 -0.04 2.34 2.26 3khuD1 VAL 251 H 0.01 0.45 -0.10 -0.55 8.24 8.05 3khuD1 VAL 251 HA 0.01 0.04 0.34 -0.75 4.13 3.76 3khuD1 VAL 251 HB 0.01 0.04 0.09 -0.04 2.12 2.23 3khuD1 VAL 251 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 3khuD1 VAL 251 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 3khuD1 ALA 252 H 0.01 0.69 -0.01 -0.55 8.40 8.54 3khuD1 ALA 252 HA 0.02 0.01 0.42 -0.75 4.34 4.03 3khuD1 ALA 252 HB3 0.01 -0.00 0.16 -0.04 1.41 1.54 3khuD1 THR 253 H 0.01 0.50 -0.24 -0.55 8.28 8.00 3khuD1 THR 253 HA 0.01 0.02 0.37 -0.75 4.39 4.05 3khuD1 THR 253 HB 0.01 0.11 0.18 -0.04 4.32 4.58 3khuD1 THR 253 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 3khuD1 ALA 254 H 0.01 0.47 -0.12 -0.55 8.40 8.21 3khuD1 ALA 254 HA 0.01 -0.01 0.28 -0.75 4.34 3.87 3khuD1 ALA 254 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 3khuD1 ILE 255 H 0.01 0.66 -0.08 -0.55 8.25 8.29 3khuD1 ILE 255 HA 0.01 -0.02 0.44 -0.75 4.18 3.86 3khuD1 ILE 255 HB 0.02 0.10 0.18 -0.04 1.89 2.15 3khuD1 ILE 255 HG12 0.01 -0.06 0.02 -0.04 1.49 1.42 3khuD1 ILE 255 HG13 0.01 0.06 0.06 -0.04 1.21 1.30 3khuD1 ILE 255 HG23 0.02 -0.00 -0.19 -0.04 0.93 0.72 3khuD1 ILE 255 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.73 3khuD1 GLY 256 H 0.02 0.60 -0.12 -0.55 8.43 8.38 3khuD1 GLY 256 HA2 0.03 0.25 0.17 -0.51 4.01 3.94 3khuD1 GLY 256 HA3 0.03 -0.00 0.24 -0.51 4.01 3.76 3khuD1 MET 257 H 0.02 0.32 -0.61 -0.55 8.47 7.65 3khuD1 MET 257 HA 0.01 0.05 0.57 -0.75 4.52 4.39 3khuD1 MET 257 HB2 0.01 0.13 0.04 -0.04 2.15 2.29 3khuD1 MET 257 HB3 0.01 -0.10 0.06 -0.04 2.03 1.96 3khuD1 MET 257 HG2 0.01 -0.07 -0.00 -0.04 2.63 2.53 3khuD1 MET 257 HG3 0.01 0.24 -0.02 -0.04 2.56 2.75 3khuD1 MET 257 HE3 0.01 -0.02 -0.00 -0.04 2.10 2.05 3khuD1 ASP 258 H 0.02 0.48 -0.18 -0.55 8.40 8.17 3khuD1 ASP 258 HA 0.01 0.03 0.73 -0.75 4.63 4.64 3khuD1 ASP 258 HB2 0.01 0.08 0.19 -0.04 2.71 2.95 3khuD1 ASP 258 HB3 0.02 0.12 0.24 -0.04 2.70 3.04 3khuD1 GLN 259 H 0.01 0.20 0.15 -0.55 8.47 8.28 3khuD1 GLN 259 HA 0.01 0.11 0.25 -0.75 4.36 3.98 3khuD1 GLN 259 HB2 0.01 -0.03 0.09 -0.04 2.15 2.18 3khuD1 GLN 259 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 3khuD1 GLN 259 HG2 0.01 0.01 0.02 -0.04 2.40 2.40 3khuD1 GLN 259 HG3 0.01 0.12 0.07 -0.04 2.39 2.55 3khuD1 GLN 259 HE21 0.01 -0.02 0.03 -0.04 6.97 6.94 3khuD1 GLN 259 HE22 0.01 0.03 0.06 -0.04 7.69 7.75 3khuD1 ARG 260 H 0.01 0.02 -0.35 -0.55 8.46 7.59 3khuD1 ARG 260 HA 0.01 0.14 0.65 -0.75 4.34 4.39 3khuD1 ARG 260 HB2 0.02 -0.01 -0.02 -0.04 1.90 1.85 3khuD1 ARG 260 HB3 0.02 0.02 0.04 -0.04 1.80 1.84 3khuD1 ARG 260 HG2 0.01 0.04 -0.01 -0.04 1.67 1.67 3khuD1 ARG 260 HG3 0.01 -0.10 -0.02 -0.04 1.67 1.52 3khuD1 ARG 260 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 3khuD1 ARG 260 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 3khuD1 ILE 261 H 0.02 0.26 -0.20 -0.55 8.25 7.78 3khuD1 ILE 261 HA 0.04 0.08 0.70 -0.75 4.18 4.24 3khuD1 ILE 261 HB 0.03 0.21 0.12 -0.04 1.89 2.20 3khuD1 ILE 261 HG12 0.03 -0.02 -0.05 -0.04 1.49 1.41 3khuD1 ILE 261 HG13 0.02 -0.17 -0.08 -0.04 1.21 0.95 3khuD1 ILE 261 HG23 0.04 0.01 -0.10 -0.04 0.93 0.85 3khuD1 ILE 261 HD13 0.02 0.01 0.03 -0.04 0.88 0.90 3khuD1 GLY 262 H 0.02 0.44 0.06 -0.55 8.43 8.41 3khuD1 GLY 262 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 3khuD1 GLY 262 HA3 0.03 0.05 0.51 -0.51 4.01 4.08 3khuD1 ASN 263 H 0.04 0.04 0.14 -0.55 8.53 8.20 3khuD1 ASN 263 HA 0.04 0.24 0.77 -0.75 4.76 5.06 3khuD1 ASN 263 HB2 0.03 -0.06 0.10 -0.04 2.88 2.91 3khuD1 ASN 263 HB3 0.03 0.27 -0.06 -0.04 2.79 2.98 3khuD1 ASN 263 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.96 3khuD1 ASN 263 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 3khuD1 LYS 264 H 0.07 0.12 -0.09 -0.55 8.42 7.97 3khuD1 LYS 264 HA 0.12 0.09 0.79 -0.75 4.32 4.57 3khuD1 LYS 264 HB2 0.10 0.07 -0.01 -0.04 1.87 1.99 3khuD1 LYS 264 HB3 0.23 -0.05 0.04 -0.04 1.79 1.98 3khuD1 LYS 264 HG2 0.05 -0.04 0.00 -0.04 1.46 1.43 3khuD1 LYS 264 HG3 0.06 0.04 -0.00 -0.04 1.46 1.51 3khuD1 LYS 264 HD2 0.10 -0.03 0.00 -0.04 1.69 1.72 3khuD1 LYS 264 HD3 0.07 0.05 -0.20 -0.04 1.68 1.55 3khuD1 LYS 264 HE2 0.04 0.01 -0.02 -0.04 2.99 2.99 3khuD1 LYS 264 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 3khuD1 PHE 265 H 0.25 0.10 0.14 -0.55 8.34 8.28 3khuD1 PHE 265 HA 0.05 -0.05 0.31 -0.75 4.62 4.17 3khuD1 PHE 265 HB2 0.04 0.12 -0.34 -0.04 3.15 2.94 3khuD1 PHE 265 HB3 0.04 0.04 0.24 -0.04 3.06 3.34 3khuD1 PHE 265 HD2 0.06 0.04 0.04 -0.04 7.28 7.37 3khuD1 PHE 265 HE2 0.25 -0.02 -0.01 -0.04 7.38 7.56 3khuD1 PHE 265 HZ 0.15 -0.05 0.00 -0.04 7.32 7.38 3khuD1 LEU 266 H 0.06 0.07 -0.30 -0.55 8.37 7.65 3khuD1 LEU 266 HA 0.05 0.24 0.71 -0.75 4.35 4.60 3khuD1 LEU 266 HB2 0.04 0.05 -0.10 -0.04 1.64 1.59 3khuD1 LEU 266 HB3 0.03 -0.08 0.13 -0.04 1.64 1.69 3khuD1 LEU 266 HG 0.09 0.17 -0.55 -0.04 1.64 1.31 3khuD1 LEU 266 HD13 0.04 0.02 -0.03 -0.04 0.93 0.92 3khuD1 LEU 266 HD23 0.06 0.02 -0.05 -0.04 0.89 0.88 3khuD1 LYS 267 H -0.05 0.06 -0.18 -0.55 8.42 7.70 3khuD1 LYS 267 HA -0.02 0.11 0.73 -0.75 4.32 4.39 3khuD1 LYS 267 HB2 -0.10 -0.09 0.12 -0.04 1.87 1.75 3khuD1 LYS 267 HB3 -0.06 0.13 -0.01 -0.04 1.79 1.81 3khuD1 ALA 268 H -0.01 0.13 0.03 -0.55 8.40 8.01 3khuD1 ALA 268 HA -0.00 0.07 0.29 -0.75 4.34 3.94 3khuD1 ALA 268 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.32 3khuD1 SER 269 H -0.03 0.29 0.19 -0.55 8.46 8.36 3khuD1 SER 269 HA -0.09 0.19 0.51 -0.75 4.49 4.35 3khuD1 SER 269 HB2 -0.07 -0.05 0.18 -0.04 3.95 3.97 3khuD1 SER 269 HB3 -0.05 0.16 -0.11 -0.04 3.93 3.89 3khuD1 VAL 270 H -0.20 0.41 0.29 -0.55 8.24 8.20 3khuD1 VAL 270 HA -0.35 0.07 0.49 -0.75 4.13 3.59 3khuD1 VAL 270 HB -0.75 -0.03 0.22 -0.04 2.12 1.52 3khuD1 VAL 270 HG13 -0.14 0.01 0.09 -0.04 0.97 0.89 3khuD1 VAL 270 HG23 -0.24 0.00 0.02 -0.04 0.95 0.69 3khuD1 GLY 271 H -0.09 0.03 -0.21 -0.55 8.43 7.61 3khuD1 GLY 271 HA2 -0.11 0.02 0.26 -0.51 4.01 3.67 3khuD1 GLY 271 HA3 -0.17 0.18 0.65 -0.51 4.01 4.16 3khuD1 PHE 272 H -0.13 0.12 0.16 -0.55 8.34 7.93 3khuD1 PHE 272 HA 0.07 0.06 0.57 -0.75 4.62 4.57 3khuD1 PHE 272 HB2 0.28 0.02 0.13 -0.04 3.15 3.54 3khuD1 PHE 272 HB3 0.16 0.02 0.15 -0.04 3.06 3.35 3khuD1 PHE 272 HD2 0.15 0.02 -0.12 -0.04 7.28 7.28 3khuD1 PHE 272 HE2 0.09 -0.00 -0.01 -0.04 7.38 7.41 3khuD1 PHE 272 HZ 0.06 0.01 -0.12 -0.04 7.32 7.22 3khuD1 GLY 273 H 0.30 0.12 0.24 -0.55 8.43 8.54 3khuD1 GLY 273 HA2 0.10 0.25 0.79 -0.51 4.01 4.64 3khuD1 GLY 273 HA3 0.10 0.00 0.34 -0.51 4.01 3.94 3khuD1 GLY 274 H -0.34 0.52 0.13 -0.55 8.43 8.19 3khuD1 GLY 274 HA2 -1.51 -0.01 0.37 -0.51 4.01 2.35 3khuD1 GLY 274 HA3 -0.94 0.11 0.78 -0.51 4.01 3.45 3khuD1 SER 275 H -0.45 0.13 0.13 -0.55 8.46 7.73 3khuD1 SER 275 HA -0.15 0.16 0.37 -0.75 4.49 4.12 3khuD1 SER 275 HB2 -0.15 0.05 0.15 -0.04 3.95 3.96 3khuD1 SER 275 HB3 -0.22 -0.04 0.10 -0.04 3.93 3.73 3khuD1 CYS 276 H -0.23 0.04 -0.41 -0.55 8.50 7.35 3khuD1 CYS 276 HA -0.03 0.23 0.90 -0.75 4.58 4.92 3khuD1 CYS 276 HB2 -0.24 -0.01 0.11 -0.04 2.97 2.79 3khuD1 CYS 276 HB3 0.05 0.08 -0.03 -0.04 2.97 3.04 3khuD1 PHE 277 H -0.02 0.15 -0.02 -0.55 8.34 7.89 3khuD1 PHE 277 HA -0.06 0.09 0.07 -0.75 4.62 3.97 3khuD1 PHE 277 HB2 0.00 0.05 0.09 -0.04 3.15 3.25 3khuD1 PHE 277 HB3 -0.40 0.07 -0.04 -0.04 3.06 2.65 3khuD1 PHE 277 HD2 -0.28 -0.04 -0.03 -0.04 7.28 6.90 3khuD1 PHE 277 HE2 0.10 0.03 -0.01 -0.04 7.38 7.46 3khuD1 PHE 277 HZ 0.21 0.04 -0.01 -0.04 7.32 7.52 3khuD1 GLN 278 H 0.28 0.18 -0.07 -0.55 8.47 8.31 3khuD1 GLN 278 HA 0.24 0.08 0.37 -0.75 4.36 4.30 3khuD1 GLN 278 HB2 0.21 0.08 0.09 -0.04 2.15 2.48 3khuD1 GLN 278 HB3 0.10 -0.02 0.04 -0.04 2.02 2.10 3khuD1 GLN 278 HG2 0.07 0.02 -0.19 -0.04 2.40 2.26 3khuD1 GLN 278 HG3 0.10 -0.02 0.06 -0.04 2.39 2.49 3khuD1 GLN 278 HE21 0.02 0.03 -0.01 -0.04 6.97 6.98 3khuD1 GLN 278 HE22 0.04 -0.01 -0.05 -0.04 7.69 7.63 3khuD1 LYS 279 H 0.07 0.07 -0.40 -0.55 8.42 7.60 3khuD1 LYS 279 HA 0.03 0.10 0.32 -0.75 4.32 4.01 3khuD1 LYS 279 HB2 0.00 -0.04 0.01 -0.04 1.87 1.80 3khuD1 LYS 279 HB3 0.01 0.12 0.01 -0.04 1.79 1.89 3khuD1 LYS 279 HG2 -0.00 0.01 -0.20 -0.04 1.46 1.23 3khuD1 LYS 279 HG3 -0.01 0.00 -0.01 -0.04 1.46 1.40 3khuD1 LYS 279 HD2 -0.02 -0.07 0.04 -0.04 1.69 1.60 3khuD1 LYS 279 HD3 -0.03 0.13 0.07 -0.04 1.68 1.81 3khuD1 LYS 279 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.96 3khuD1 LYS 279 HE3 -0.01 -0.14 0.01 -0.04 2.99 2.81 3khuD1 ASP 280 H 0.06 0.65 -0.09 -0.55 8.40 8.46 3khuD1 ASP 280 HA 0.01 0.01 0.41 -0.75 4.63 4.30 3khuD1 ASP 280 HB2 0.05 0.07 0.09 -0.04 2.71 2.88 3khuD1 ASP 280 HB3 -0.01 -0.04 0.07 -0.04 2.70 2.68 3khuD1 VAL 281 H 0.04 0.65 -0.07 -0.55 8.24 8.31 3khuD1 VAL 281 HA -0.08 0.01 0.39 -0.75 4.13 3.70 3khuD1 VAL 281 HB 0.09 0.06 0.13 -0.04 2.12 2.37 3khuD1 VAL 281 HG13 0.13 -0.02 -0.09 -0.04 0.97 0.94 3khuD1 VAL 281 HG23 -0.06 0.03 0.01 -0.04 0.95 0.89 3khuD1 LEU 282 H 0.06 0.66 -0.05 -0.55 8.37 8.50 3khuD1 LEU 282 HA 0.08 -0.03 0.46 -0.75 4.35 4.12 3khuD1 LEU 282 HB2 0.04 0.14 0.19 -0.04 1.64 1.97 3khuD1 LEU 282 HB3 0.05 -0.02 0.11 -0.04 1.64 1.73 3khuD1 LEU 282 HG 0.07 0.01 0.10 -0.04 1.64 1.79 3khuD1 LEU 282 HD13 0.04 0.02 0.02 -0.04 0.93 0.96 3khuD1 LEU 282 HD23 0.07 -0.02 0.02 -0.04 0.89 0.92 3khuD1 ASN 283 H 0.03 0.47 -0.24 -0.55 8.53 8.24 3khuD1 ASN 283 HA 0.07 0.12 0.54 -0.75 4.76 4.74 3khuD1 ASN 283 HB2 0.01 0.14 0.14 -0.04 2.88 3.13 3khuD1 ASN 283 HB3 0.01 0.05 0.15 -0.04 2.79 2.97 3khuD1 ASN 283 HD21 0.03 -0.18 0.13 -0.04 7.03 6.96 3khuD1 ASN 283 HD22 -0.02 0.32 0.13 -0.04 7.74 8.14 3khuD1 LEU 284 H -0.00 0.62 -0.08 -0.55 8.37 8.37 3khuD1 LEU 284 HA -0.01 -0.05 0.48 -0.75 4.35 4.02 3khuD1 LEU 284 HB2 -0.15 0.06 0.13 -0.04 1.64 1.65 3khuD1 LEU 284 HB3 -0.13 0.17 0.18 -0.04 1.64 1.82 3khuD1 LEU 284 HG -0.20 -0.02 -0.12 -0.04 1.64 1.25 3khuD1 LEU 284 HD13 -0.12 -0.03 0.02 -0.04 0.93 0.76 3khuD1 LEU 284 HD23 -0.86 0.00 -0.06 -0.04 0.89 -0.07 3khuD1 VAL 285 H 0.08 0.64 -0.09 -0.55 8.24 8.32 3khuD1 VAL 285 HA 0.14 -0.02 0.41 -0.75 4.13 3.90 3khuD1 VAL 285 HB 0.12 0.13 0.19 -0.04 2.12 2.51 3khuD1 VAL 285 HG13 0.11 -0.02 -0.10 -0.04 0.97 0.92 3khuD1 VAL 285 HG23 0.18 0.05 -0.01 -0.04 0.95 1.13 3khuD1 TYR 286 H 0.19 0.60 -0.18 -0.55 8.29 8.35 3khuD1 TYR 286 HA 0.03 -0.02 0.37 -0.75 4.56 4.19 3khuD1 TYR 286 HB2 0.02 0.02 0.02 -0.04 3.06 3.09 3khuD1 TYR 286 HB3 0.02 0.13 0.09 -0.04 2.98 3.18 3khuD1 TYR 286 HD2 0.02 0.04 -0.06 -0.04 7.15 7.10 3khuD1 TYR 286 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 3khuD1 LEU 287 H 0.13 0.70 -0.12 -0.55 8.37 8.54 3khuD1 LEU 287 HA -0.05 -0.02 0.39 -0.75 4.35 3.91 3khuD1 LEU 287 HB2 0.08 -0.03 0.15 -0.04 1.64 1.80 3khuD1 LEU 287 HB3 0.03 0.18 0.20 -0.04 1.64 2.01 3khuD1 LEU 287 HG 0.01 0.02 -0.22 -0.04 1.64 1.41 3khuD1 LEU 287 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 3khuD1 LEU 287 HD23 0.03 -0.04 0.01 -0.04 0.89 0.85 3khuD1 CYS 288 H 0.02 0.56 -0.30 -0.55 8.50 8.23 3khuD1 CYS 288 HA 0.00 0.00 0.33 -0.75 4.58 4.17 3khuD1 CYS 288 HB2 0.08 0.15 0.17 -0.04 2.97 3.33 3khuD1 CYS 288 HB3 0.06 -0.01 0.04 -0.04 2.97 3.03 3khuD1 GLU 289 H -0.05 0.59 -0.04 -0.55 8.60 8.55 3khuD1 GLU 289 HA -0.04 -0.06 0.37 -0.75 4.29 3.81 3khuD1 GLU 289 HB2 -0.13 0.10 0.17 -0.04 2.09 2.19 3khuD1 GLU 289 HB3 -0.07 -0.02 0.01 -0.04 1.99 1.87 3khuD1 GLU 289 HG2 0.01 -0.06 0.01 -0.04 2.34 2.25 3khuD1 GLU 289 HG3 0.02 0.08 0.03 -0.04 2.34 2.43 3khuD1 ALA 290 H -0.31 0.63 -0.13 -0.55 8.40 8.03 3khuD1 ALA 290 HA -0.17 0.00 0.37 -0.75 4.34 3.79 3khuD1 ALA 290 HB3 -0.31 0.01 0.07 -0.04 1.41 1.14 3khuD1 LEU 291 H -0.08 0.34 -0.43 -0.55 8.37 7.65 3khuD1 LEU 291 HA -0.04 0.14 0.80 -0.75 4.35 4.49 3khuD1 LEU 291 HB2 -0.03 0.02 0.08 -0.04 1.64 1.67 3khuD1 LEU 291 HB3 -0.03 -0.06 0.14 -0.04 1.64 1.65 3khuD1 LEU 291 HG -0.04 0.11 -0.05 -0.04 1.64 1.62 3khuD1 LEU 291 HD13 -0.02 -0.04 -0.06 -0.04 0.93 0.77 3khuD1 LEU 291 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.79 3khuD1 ASN 292 H -0.05 0.45 -0.36 -0.55 8.53 8.02 3khuD1 ASN 292 HA -0.02 0.03 0.35 -0.75 4.76 4.36 3khuD1 ASN 292 HB2 -0.02 0.15 0.05 -0.04 2.88 3.01 3khuD1 ASN 292 HB3 -0.02 -0.07 0.23 -0.04 2.79 2.89 3khuD1 ASN 292 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.91 3khuD1 ASN 292 HD22 -0.02 0.02 -0.12 -0.04 7.74 7.57 3khuD1 LEU 293 H -0.01 0.60 -0.11 -0.55 8.37 8.29 3khuD1 LEU 293 HA -0.00 0.20 0.84 -0.75 4.35 4.64 3khuD1 LEU 293 HB2 0.02 0.01 0.16 -0.04 1.64 1.79 3khuD1 LEU 293 HB3 0.02 -0.18 0.16 -0.04 1.64 1.61 3khuD1 LEU 293 HG -0.01 0.22 -0.40 -0.04 1.64 1.41 3khuD1 LEU 293 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.86 3khuD1 LEU 293 HD23 -0.01 0.03 0.03 -0.04 0.89 0.89 3khuD1 PRO 294 HA 0.02 0.05 0.35 -0.51 4.44 4.35 3khuD1 PRO 294 HB2 0.01 0.05 -0.05 -0.04 2.28 2.25 3khuD1 PRO 294 HB3 0.01 0.07 0.06 -0.04 2.02 2.11 3khuD1 PRO 294 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 3khuD1 PRO 294 HG3 -0.00 0.10 0.01 -0.04 2.03 2.10 3khuD1 PRO 294 HD2 -0.00 0.25 -0.08 -0.04 3.68 3.81 3khuD1 PRO 294 HD3 -0.01 0.10 -0.34 -0.04 3.65 3.36 3khuD1 GLU 295 H 0.01 0.19 -0.22 -0.55 8.60 8.04 3khuD1 GLU 295 HA 0.01 0.11 0.41 -0.75 4.29 4.06 3khuD1 GLU 295 HB2 -0.01 -0.00 0.03 -0.04 2.09 2.07 3khuD1 GLU 295 HB3 -0.01 0.05 -0.00 -0.04 1.99 1.98 3khuD1 GLU 295 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 3khuD1 GLU 295 HG3 -0.00 0.01 -0.00 -0.04 2.34 2.31 3khuD1 VAL 296 H 0.04 0.16 -0.28 -0.55 8.24 7.60 3khuD1 VAL 296 HA 0.03 0.08 0.32 -0.75 4.13 3.80 3khuD1 VAL 296 HB 0.11 0.09 0.11 -0.04 2.12 2.39 3khuD1 VAL 296 HG13 0.30 -0.00 -0.05 -0.04 0.97 1.18 3khuD1 VAL 296 HG23 0.02 -0.00 0.02 -0.04 0.95 0.95 3khuD1 ALA 297 H 0.09 0.51 -0.07 -0.55 8.40 8.38 3khuD1 ALA 297 HA 0.19 -0.01 0.44 -0.75 4.34 4.20 3khuD1 ALA 297 HB3 0.07 0.02 0.06 -0.04 1.41 1.52 3khuD1 ARG 298 H 0.06 0.67 -0.16 -0.55 8.46 8.48 3khuD1 ARG 298 HA 0.04 -0.02 0.37 -0.75 4.34 3.98 3khuD1 ARG 298 HB2 0.03 0.11 0.14 -0.04 1.90 2.14 3khuD1 ARG 298 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.73 3khuD1 ARG 298 HG2 0.02 -0.05 0.02 -0.04 1.67 1.62 3khuD1 ARG 298 HG3 0.02 0.11 0.06 -0.04 1.67 1.83 3khuD1 ARG 298 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 3khuD1 ARG 298 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 3khuD1 TYR 299 H 0.10 0.37 -0.38 -0.55 8.29 7.84 3khuD1 TYR 299 HA -0.20 0.01 0.33 -0.75 4.56 3.95 3khuD1 TYR 299 HB2 -0.21 0.06 0.13 -0.04 3.06 3.00 3khuD1 TYR 299 HB3 -0.36 0.13 0.21 -0.04 2.98 2.92 3khuD1 TYR 299 HD2 -1.13 0.00 -0.09 -0.04 7.15 5.89 3khuD1 TYR 299 HE2 -0.88 -0.00 -0.05 -0.04 6.85 5.88 3khuD1 TRP 300 H 0.18 0.55 0.01 -0.55 7.97 8.16 3khuD1 TRP 300 HA -0.06 0.08 0.61 -0.75 4.62 4.50 3khuD1 TRP 300 HB2 0.06 0.07 0.09 -0.04 3.23 3.41 3khuD1 TRP 300 HB3 0.03 -0.06 0.05 -0.04 3.23 3.21 3khuD1 TRP 300 HD1 0.10 0.07 -0.06 -0.04 7.22 7.28 3khuD1 TRP 300 HE1 0.06 -0.02 -0.03 -0.04 10.20 10.17 3khuD1 TRP 300 HE3 -0.06 -0.05 0.08 -0.04 7.59 7.52 3khuD1 TRP 300 HZ2 0.01 0.01 -0.04 -0.04 7.44 7.38 3khuD1 TRP 300 HZ3 -0.20 0.09 -0.15 -0.04 7.13 6.83 3khuD1 TRP 300 HH2 -0.78 0.03 -0.10 -0.04 7.19 6.30 3khuD1 GLN 301 H 0.14 0.61 -0.14 -0.55 8.47 8.54 3khuD1 GLN 301 HA 0.12 -0.04 0.38 -0.75 4.36 4.06 3khuD1 GLN 301 HB2 0.09 0.06 0.09 -0.04 2.15 2.35 3khuD1 GLN 301 HB3 0.04 0.19 0.09 -0.04 2.02 2.30 3khuD1 GLN 301 HG2 0.04 0.03 -0.03 -0.04 2.40 2.40 3khuD1 GLN 301 HG3 0.03 -0.07 -0.11 -0.04 2.39 2.20 3khuD1 GLN 301 HE21 0.05 0.02 0.00 -0.04 6.97 7.00 3khuD1 GLN 301 HE22 0.04 -0.01 0.00 -0.04 7.69 7.67 3khuD1 GLN 302 H -0.07 0.45 -0.48 -0.55 8.47 7.83 3khuD1 GLN 302 HA -0.04 -0.03 0.43 -0.75 4.36 3.96 3khuD1 GLN 302 HB2 -0.27 0.30 0.13 -0.04 2.15 2.27 3khuD1 GLN 302 HB3 -0.16 -0.05 -0.01 -0.04 2.02 1.76 3khuD1 GLN 302 HG2 -0.11 0.19 0.08 -0.04 2.40 2.51 3khuD1 GLN 302 HG3 -0.16 -0.01 0.03 -0.04 2.39 2.21 3khuD1 GLN 302 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.83 3khuD1 GLN 302 HE22 -0.05 0.05 -0.02 -0.04 7.69 7.63 3khuD1 VAL 303 H 0.02 0.50 -0.24 -0.55 8.24 7.98 3khuD1 VAL 303 HA 0.06 0.05 0.45 -0.75 4.13 3.93 3khuD1 VAL 303 HB 0.20 0.12 0.15 -0.04 2.12 2.54 3khuD1 VAL 303 HG13 0.17 -0.01 -0.19 -0.04 0.97 0.90 3khuD1 VAL 303 HG23 0.13 0.02 0.09 -0.04 0.95 1.14 3khuD1 ILE 304 H 0.11 0.32 -0.20 -0.55 8.25 7.93 3khuD1 ILE 304 HA 0.13 0.03 0.46 -0.75 4.18 4.04 3khuD1 ILE 304 HB 0.07 0.16 0.17 -0.04 1.89 2.25 3khuD1 ILE 304 HG12 0.14 0.05 0.02 -0.04 1.49 1.66 3khuD1 ILE 304 HG13 0.10 0.02 0.01 -0.04 1.21 1.30 3khuD1 ILE 304 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.84 3khuD1 ILE 304 HD13 0.24 -0.01 -0.04 -0.04 0.88 1.02 3khuD1 ASP 305 H 0.03 0.61 0.09 -0.55 8.40 8.58 3khuD1 ASP 305 HA 0.02 0.02 0.44 -0.75 4.63 4.35 3khuD1 ASP 305 HB2 -0.01 0.05 0.12 -0.04 2.71 2.83 3khuD1 ASP 305 HB3 -0.01 -0.01 0.03 -0.04 2.70 2.67 3khuD1 MET 306 H 0.02 0.57 -0.30 -0.55 8.47 8.22 3khuD1 MET 306 HA 0.09 0.03 0.50 -0.75 4.52 4.40 3khuD1 MET 306 HB2 0.01 0.05 0.11 -0.04 2.15 2.28 3khuD1 MET 306 HB3 0.05 0.09 0.15 -0.04 2.03 2.28 3khuD1 MET 306 HG2 0.05 0.11 0.02 -0.04 2.63 2.77 3khuD1 MET 306 HG3 0.08 -0.06 -0.12 -0.04 2.56 2.42 3khuD1 MET 306 HE3 -0.04 0.00 0.01 -0.04 2.10 2.03 3khuD1 ASN 307 H 0.02 0.38 -0.08 -0.55 8.53 8.30 3khuD1 ASN 307 HA -0.13 0.02 0.60 -0.75 4.76 4.50 3khuD1 ASN 307 HB2 -0.23 0.14 0.27 -0.04 2.88 3.02 3khuD1 ASN 307 HB3 -0.31 0.06 0.17 -0.04 2.79 2.67 3khuD1 ASN 307 HD21 -0.95 0.44 0.10 -0.04 7.03 6.58 3khuD1 ASN 307 HD22 -0.70 -0.04 0.02 -0.04 7.74 6.99 3khuD1 ASP 308 H -0.05 0.70 -0.05 -0.55 8.40 8.45 3khuD1 ASP 308 HA -0.10 -0.01 0.45 -0.75 4.63 4.22 3khuD1 ASP 308 HB2 0.01 0.11 0.19 -0.04 2.71 2.98 3khuD1 ASP 308 HB3 0.01 -0.04 0.05 -0.04 2.70 2.68 3khuD1 TYR 309 H 0.13 0.53 -0.16 -0.55 8.29 8.23 3khuD1 TYR 309 HA -0.03 -0.01 0.46 -0.75 4.56 4.23 3khuD1 TYR 309 HB2 -0.02 0.00 0.12 -0.04 3.06 3.12 3khuD1 TYR 309 HB3 -0.03 0.10 0.23 -0.04 2.98 3.24 3khuD1 TYR 309 HD2 -0.02 0.02 0.00 -0.04 7.15 7.11 3khuD1 TYR 309 HE2 -0.02 0.00 -0.01 -0.04 6.85 6.78 3khuD1 GLN 310 H 0.00 0.60 -0.11 -0.55 8.47 8.42 3khuD1 GLN 310 HA -0.29 -0.05 0.39 -0.75 4.36 3.66 3khuD1 GLN 310 HB2 -0.03 0.01 0.16 -0.04 2.15 2.24 3khuD1 GLN 310 HB3 -0.09 0.11 0.26 -0.04 2.02 2.26 3khuD1 GLN 310 HG2 -0.08 0.06 -0.03 -0.04 2.40 2.31 3khuD1 GLN 310 HG3 -0.13 -0.02 -0.00 -0.04 2.39 2.19 3khuD1 GLN 310 HE21 -0.03 -0.13 0.05 -0.04 6.97 6.83 3khuD1 GLN 310 HE22 -0.07 0.37 0.06 -0.04 7.69 8.01 3khuD1 ARG 311 H -0.08 0.44 -0.10 -0.55 8.46 8.17 3khuD1 ARG 311 HA -0.00 0.03 0.52 -0.75 4.34 4.13 3khuD1 ARG 311 HB2 0.01 0.12 0.18 -0.04 1.90 2.17 3khuD1 ARG 311 HB3 0.15 -0.11 -0.01 -0.04 1.80 1.79 3khuD1 ARG 311 HG2 -0.02 -0.13 0.02 -0.04 1.67 1.50 3khuD1 ARG 311 HG3 -0.11 0.22 0.18 -0.04 1.67 1.92 3khuD1 ARG 311 HD2 -0.25 0.05 -0.03 -0.04 3.22 2.95 3khuD1 ARG 311 HD3 -0.20 -0.08 0.01 -0.04 3.22 2.90 3khuD1 ARG 312 H -0.05 0.54 -0.07 -0.55 8.46 8.33 3khuD1 ARG 312 HA -0.47 -0.00 0.30 -0.75 4.34 3.41 3khuD1 ARG 312 HB2 -0.03 0.07 0.13 -0.04 1.90 2.04 3khuD1 ARG 312 HB3 -0.07 0.04 0.14 -0.04 1.80 1.87 3khuD1 ARG 312 HG2 -0.25 -0.04 -0.12 -0.04 1.67 1.23 3khuD1 ARG 312 HG3 -0.44 -0.02 0.02 -0.04 1.67 1.19 3khuD1 ARG 312 HD2 -0.00 -0.00 -0.05 -0.04 3.22 3.12 3khuD1 ARG 312 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 3khuD1 ARG 313 H -0.28 0.78 -0.03 -0.55 8.46 8.38 3khuD1 ARG 313 HA -0.17 0.02 0.55 -0.75 4.34 3.99 3khuD1 ARG 313 HB2 -0.21 -0.05 0.07 -0.04 1.90 1.67 3khuD1 ARG 313 HB3 -0.55 0.02 0.10 -0.04 1.80 1.34 3khuD1 ARG 313 HG2 -0.37 0.24 0.16 -0.04 1.67 1.66 3khuD1 ARG 313 HG3 -0.18 -0.07 -0.17 -0.04 1.67 1.20 3khuD1 ARG 313 HD2 -0.44 -0.03 -0.02 -0.04 3.22 2.68 3khuD1 ARG 313 HD3 -1.83 0.01 -0.11 -0.04 3.22 1.25 3khuD1 PHE 314 H -0.01 0.54 -0.20 -0.55 8.34 8.12 3khuD1 PHE 314 HA -0.14 -0.01 0.52 -0.75 4.62 4.23 3khuD1 PHE 314 HB2 -0.10 0.10 0.19 -0.04 3.15 3.30 3khuD1 PHE 314 HB3 -0.09 0.15 0.22 -0.04 3.06 3.30 3khuD1 PHE 314 HD2 -0.04 0.02 -0.07 -0.04 7.28 7.16 3khuD1 PHE 314 HE2 0.05 -0.03 -0.23 -0.04 7.38 7.12 3khuD1 PHE 314 HZ 0.09 0.04 -0.26 -0.04 7.32 7.15 3khuD1 ALA 315 H -0.04 0.67 -0.02 -0.55 8.40 8.46 3khuD1 ALA 315 HA -0.25 -0.01 0.40 -0.75 4.34 3.72 3khuD1 ALA 315 HB3 -0.17 0.03 0.07 -0.04 1.41 1.29 3khuD1 SER 316 H -0.23 0.52 -0.27 -0.55 8.46 7.92 3khuD1 SER 316 HA -0.19 0.00 0.34 -0.75 4.49 3.89 3khuD1 SER 316 HB2 -0.15 0.07 0.16 -0.04 3.95 3.99 3khuD1 SER 316 HB3 -0.12 -0.06 0.01 -0.04 3.93 3.72 3khuD1 ARG 317 H -0.25 0.54 -0.25 -0.55 8.46 7.95 3khuD1 ARG 317 HA -0.16 0.00 0.37 -0.75 4.34 3.80 3khuD1 ARG 317 HB2 -0.39 0.14 0.13 -0.04 1.90 1.73 3khuD1 ARG 317 HB3 -0.15 -0.06 -0.06 -0.04 1.80 1.49 3khuD1 ARG 317 HG2 -0.05 -0.04 0.01 -0.04 1.67 1.55 3khuD1 ARG 317 HG3 -0.10 0.28 0.08 -0.04 1.67 1.89 3khuD1 ARG 317 HD2 0.03 -0.05 -0.08 -0.04 3.22 3.08 3khuD1 ARG 317 HD3 0.04 -0.04 -0.05 -0.04 3.22 3.13 3khuD1 ILE 318 H -0.64 0.46 -0.24 -0.55 8.25 7.28 3khuD1 ILE 318 HA -1.34 0.01 0.28 -0.75 4.18 2.38 3khuD1 ILE 318 HB -0.51 0.18 0.12 -0.04 1.89 1.63 3khuD1 ILE 318 HG12 -1.66 -0.07 -0.06 -0.04 1.49 -0.34 3khuD1 ILE 318 HG13 -1.30 0.09 0.02 -0.04 1.21 -0.03 3khuD1 ILE 318 HG23 -0.43 -0.01 -0.17 -0.04 0.93 0.29 3khuD1 ILE 318 HD13 -0.59 -0.03 -0.11 -0.04 0.88 0.11 3khuD1 ILE 319 H -0.31 0.51 -0.20 -0.55 8.25 7.69 3khuD1 ILE 319 HA -0.21 0.07 0.07 -0.75 4.18 3.36 3khuD1 ILE 319 HB -0.16 0.03 0.06 -0.04 1.89 1.78 3khuD1 ILE 319 HG12 -0.11 -0.01 -0.11 -0.04 1.49 1.21 3khuD1 ILE 319 HG13 -0.19 0.02 -0.04 -0.04 1.21 0.96 3khuD1 ILE 319 HG23 -0.09 -0.02 -0.23 -0.04 0.93 0.56 3khuD1 ILE 319 HD13 -0.10 -0.01 -0.20 -0.04 0.88 0.52 3khuD1 ASP 320 H -0.18 0.69 -0.09 -0.55 8.40 8.27 3khuD1 ASP 320 HA -0.07 0.00 0.44 -0.75 4.63 4.25 3khuD1 ASP 320 HB2 -0.11 0.11 0.14 -0.04 2.71 2.81 3khuD1 ASP 320 HB3 -0.04 0.00 -0.02 -0.04 2.70 2.60 3khuD1 SER 321 H -0.24 0.66 -0.25 -0.55 8.46 8.08 3khuD1 SER 321 HA -0.14 -0.01 0.40 -0.75 4.49 3.98 3khuD1 SER 321 HB2 -0.29 0.14 0.15 -0.04 3.95 3.91 3khuD1 SER 321 HB3 -0.75 -0.04 0.01 -0.04 3.93 3.11 3khuD1 LEU 322 H -0.37 0.39 -0.34 -0.55 8.37 7.50 3khuD1 LEU 322 HA -0.73 0.16 0.75 -0.75 4.35 3.77 3khuD1 LEU 322 HB2 -0.26 -0.00 0.03 -0.04 1.64 1.36 3khuD1 LEU 322 HB3 -0.28 0.07 0.19 -0.04 1.64 1.58 3khuD1 LEU 322 HG -0.39 0.09 -0.06 -0.04 1.64 1.23 3khuD1 LEU 322 HD13 -0.17 -0.04 -0.11 -0.04 0.93 0.56 3khuD1 LEU 322 HD23 -0.26 0.01 -0.12 -0.04 0.89 0.48 3khuD1 PHE 323 H -0.26 0.38 -0.52 -0.55 8.34 7.38 3khuD1 PHE 323 HA -0.02 0.04 0.30 -0.75 4.62 4.18 3khuD1 PHE 323 HB2 -0.02 0.15 0.11 -0.04 3.15 3.35 3khuD1 PHE 323 HB3 -0.00 -0.08 0.17 -0.04 3.06 3.10 3khuD1 PHE 323 HD2 0.02 0.02 -0.03 -0.04 7.28 7.26 3khuD1 PHE 323 HE2 0.09 -0.02 0.02 -0.04 7.38 7.43 3khuD1 PHE 323 HZ 0.11 -0.02 0.04 -0.04 7.32 7.41 3khuD1 ASN 324 H -0.05 0.44 -0.06 -0.55 8.53 8.32 3khuD1 ASN 324 HA -0.05 -0.05 0.06 -0.75 4.76 3.97 3khuD1 ASN 324 HB2 0.01 -0.08 -0.17 -0.04 2.88 2.60 3khuD1 ASN 324 HB3 0.02 0.14 0.13 -0.04 2.79 3.04 3khuD1 ASN 324 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.95 3khuD1 ASN 324 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 3khuD1 THR 325 H -0.00 0.45 -0.53 -0.55 8.28 7.65 3khuD1 THR 325 HA -0.02 0.04 0.68 -0.75 4.39 4.33 3khuD1 THR 325 HB 0.02 0.04 -0.04 -0.04 4.32 4.30 3khuD1 THR 325 HG23 0.08 0.02 0.02 -0.04 1.22 1.30 3khuD1 VAL 326 H -0.06 0.14 0.13 -0.55 8.24 7.90 3khuD1 VAL 326 HA -0.15 0.22 0.77 -0.75 4.13 4.22 3khuD1 VAL 326 HB -0.07 0.05 -0.14 -0.04 2.12 1.92 3khuD1 VAL 326 HG13 -0.11 -0.02 -0.01 -0.04 0.97 0.80 3khuD1 VAL 326 HG23 -0.11 0.01 -0.27 -0.04 0.95 0.53 3khuD1 THR 327 H -0.06 -0.06 0.09 -0.55 8.28 7.70 3khuD1 THR 327 HA -0.08 0.14 0.43 -0.75 4.39 4.13 3khuD1 THR 327 HB -0.04 -0.04 0.11 -0.04 4.32 4.31 3khuD1 THR 327 HG23 -0.04 -0.01 -0.02 -0.04 1.22 1.11 3khuD1 ASP 328 H -0.26 0.61 0.32 -0.55 8.40 8.53 3khuD1 ASP 328 HA -0.99 0.04 0.37 -0.75 4.63 3.28 3khuD1 ASP 328 HB2 -0.09 0.12 -0.26 -0.04 2.71 2.44 3khuD1 ASP 328 HB3 -0.10 -0.04 0.16 -0.04 2.70 2.68 3khuD1 LYS 329 H -0.19 0.55 -0.56 -0.55 8.42 7.66 3khuD1 LYS 329 HA -0.07 0.10 0.82 -0.75 4.32 4.42 3khuD1 LYS 329 HB2 -0.22 0.00 0.07 -0.04 1.87 1.69 3khuD1 LYS 329 HB3 -0.47 -0.04 0.02 -0.04 1.79 1.25 3khuD1 LYS 329 HG2 -0.40 -0.01 -0.06 -0.04 1.46 0.95 3khuD1 LYS 329 HG3 -0.22 0.07 -0.27 -0.04 1.46 1.00 3khuD1 LYS 329 HD2 -0.32 0.00 0.12 -0.04 1.69 1.45 3khuD1 LYS 329 HD3 -1.01 -0.06 0.03 -0.04 1.68 0.61 3khuD1 LYS 329 HE2 -0.12 -0.09 -0.01 -0.04 2.99 2.73 3khuD1 LYS 329 HE3 -0.10 -0.03 -0.08 -0.04 2.99 2.74 3khuD1 LYS 330 H 0.21 0.18 0.25 -0.55 8.42 8.51 3khuD1 LYS 330 HA 0.19 0.31 0.78 -0.75 4.32 4.85 3khuD1 LYS 330 HB2 0.11 0.01 0.10 -0.04 1.87 2.05 3khuD1 LYS 330 HB3 0.10 0.07 0.18 -0.04 1.79 2.10 3khuD1 LYS 330 HG2 -0.07 -0.10 -0.33 -0.04 1.46 0.92 3khuD1 LYS 330 HG3 -0.07 0.05 -0.04 -0.04 1.46 1.35 3khuD1 LYS 330 HD2 -0.33 -0.08 -0.07 -0.04 1.69 1.17 3khuD1 LYS 330 HD3 -0.14 0.08 -0.20 -0.04 1.68 1.39 3khuD1 LYS 330 HE2 -0.27 -0.00 -0.31 -0.04 2.99 2.36 3khuD1 LYS 330 HE3 -1.25 -0.13 -0.09 -0.04 2.99 1.48 3khuD1 ILE 331 H 0.16 0.74 0.37 -0.55 8.25 8.97 3khuD1 ILE 331 HA 0.10 0.08 1.02 -0.75 4.18 4.62 3khuD1 ILE 331 HB 0.07 -0.02 -0.04 -0.04 1.89 1.86 3khuD1 ILE 331 HG12 0.05 -0.03 -0.09 -0.04 1.49 1.38 3khuD1 ILE 331 HG13 0.02 0.06 -0.65 -0.04 1.21 0.60 3khuD1 ILE 331 HG23 0.06 -0.03 -0.26 -0.04 0.93 0.66 3khuD1 ILE 331 HD13 -0.05 -0.01 -0.15 -0.04 0.88 0.64 3khuD1 ALA 332 H 0.08 0.57 0.35 -0.55 8.40 8.86 3khuD1 ALA 332 HA 0.11 0.28 0.88 -0.75 4.34 4.86 3khuD1 ALA 332 HB3 0.03 0.02 -0.04 -0.04 1.41 1.38 3khuD1 ILE 333 H 0.11 0.61 0.27 -0.55 8.25 8.69 3khuD1 ILE 333 HA 0.10 0.21 0.96 -0.75 4.18 4.69 3khuD1 ILE 333 HB 0.15 -0.11 0.11 -0.04 1.89 2.00 3khuD1 ILE 333 HG12 0.11 0.07 -0.17 -0.04 1.49 1.46 3khuD1 ILE 333 HG13 0.14 -0.01 -0.09 -0.04 1.21 1.21 3khuD1 ILE 333 HG23 0.21 -0.01 -0.15 -0.04 0.93 0.93 3khuD1 ILE 333 HD13 0.10 0.02 -0.16 -0.04 0.88 0.80 3khuD1 LEU 334 H 0.01 0.71 0.24 -0.55 8.37 8.79 3khuD1 LEU 334 HA 0.04 0.17 1.02 -0.75 4.35 4.82 3khuD1 LEU 334 HB2 -0.42 -0.04 0.16 -0.04 1.64 1.30 3khuD1 LEU 334 HB3 -1.42 -0.06 0.07 -0.04 1.64 0.18 3khuD1 LEU 334 HG -0.15 0.05 -0.20 -0.04 1.64 1.30 3khuD1 LEU 334 HD13 -0.40 -0.00 -0.07 -0.04 0.93 0.41 3khuD1 LEU 334 HD23 -0.09 0.03 -0.16 -0.04 0.89 0.64 3khuD1 GLY 335 H 0.29 0.70 0.24 -0.55 8.43 9.12 3khuD1 GLY 335 HA2 0.61 -0.14 0.52 -0.51 4.01 4.49 3khuD1 GLY 335 HA3 0.52 0.02 0.90 -0.51 4.01 4.94 3khuD1 PHE 336 H 0.44 -0.10 0.19 -0.55 8.34 8.31 3khuD1 PHE 336 HA 0.12 0.22 0.75 -0.75 4.62 4.95 3khuD1 PHE 336 HB2 0.07 0.03 -0.21 -0.04 3.15 3.00 3khuD1 PHE 336 HB3 0.08 -0.04 -0.10 -0.04 3.06 2.96 3khuD1 PHE 336 HD2 0.05 0.00 -0.17 -0.04 7.28 7.13 3khuD1 PHE 336 HE2 0.00 0.06 -0.12 -0.04 7.38 7.28 3khuD1 PHE 336 HZ -0.03 0.09 -0.11 -0.04 7.32 7.23 3khuD1 ALA 337 H 0.39 -0.15 0.12 -0.55 8.40 8.21 3khuD1 ALA 337 HA 0.19 0.15 0.40 -0.75 4.34 4.32 3khuD1 ALA 337 HB3 0.17 -0.02 0.06 -0.04 1.41 1.58 3khuD1 PHE 338 H 0.25 0.38 0.21 -0.55 8.34 8.63 3khuD1 PHE 338 HA -0.05 0.04 0.31 -0.75 4.62 4.17 3khuD1 PHE 338 HB2 -0.03 -0.06 0.03 -0.04 3.15 3.05 3khuD1 PHE 338 HB3 -0.03 0.01 -0.10 -0.04 3.06 2.90 3khuD1 PHE 338 HD2 -0.03 0.03 -0.26 -0.04 7.28 6.98 3khuD1 PHE 338 HE2 -0.08 -0.01 -0.05 -0.04 7.38 7.21 3khuD1 PHE 338 HZ -0.08 -0.04 0.02 -0.04 7.32 7.18 3khuD1 LYS 339 H -0.53 0.26 -0.22 -0.55 8.42 7.38 3khuD1 LYS 339 HA -0.30 0.09 0.34 -0.75 4.32 3.70 3khuD1 LYS 339 HB2 -0.37 -0.02 0.14 -0.04 1.87 1.58 3khuD1 LYS 339 HB3 -0.42 0.10 0.02 -0.04 1.79 1.45 3khuD1 LYS 339 HG2 -1.67 -0.18 -0.18 -0.04 1.46 -0.61 3khuD1 LYS 339 HG3 -0.62 0.23 -0.33 -0.04 1.46 0.69 3khuD1 LYS 339 HD2 -0.28 0.07 -0.04 -0.04 1.69 1.40 3khuD1 LYS 339 HD3 -0.29 -0.02 -0.05 -0.04 1.68 1.28 3khuD1 LYS 339 HE2 -0.20 -0.19 -0.03 -0.04 2.99 2.52 3khuD1 LYS 339 HE3 -0.24 0.08 -0.09 -0.04 2.99 2.70 3khuD1 LYS 340 H -0.46 0.16 0.06 -0.55 8.42 7.63 3khuD1 LYS 340 HA -1.61 0.02 0.41 -0.75 4.32 2.39 3khuD1 LYS 340 HB2 -0.92 -0.11 0.01 -0.04 1.87 0.81 3khuD1 LYS 340 HB3 -0.57 -0.05 -0.23 -0.04 1.79 0.89 3khuD1 LYS 340 HG2 -0.32 -0.00 -0.01 -0.04 1.46 1.10 3khuD1 LYS 340 HG3 -0.36 0.06 -0.35 -0.04 1.46 0.76 3khuD1 LYS 340 HD2 -0.17 -0.14 0.03 -0.04 1.69 1.37 3khuD1 LYS 340 HD3 -0.18 0.23 0.01 -0.04 1.68 1.69 3khuD1 LYS 340 HE2 -0.12 0.01 -0.01 -0.04 2.99 2.84 3khuD1 LYS 340 HE3 -0.11 0.00 -0.03 -0.04 2.99 2.82 3khuD1 ASP 341 H -2.34 0.06 0.16 -0.55 8.40 5.73 3khuD1 ASP 341 HA 0.00 0.02 0.31 -0.75 4.63 4.20 3khuD1 ASP 341 HB2 -0.20 0.20 -0.10 -0.04 2.71 2.57 3khuD1 ASP 341 HB3 -0.03 0.03 0.19 -0.04 2.70 2.86 3khuD1 THR 342 H -0.20 0.21 -0.03 -0.55 8.28 7.71 3khuD1 THR 342 HA 0.12 0.15 0.53 -0.75 4.39 4.43 3khuD1 THR 342 HB -0.07 0.22 -0.18 -0.04 4.32 4.25 3khuD1 THR 342 HG23 -0.30 0.04 -0.25 -0.04 1.22 0.66 3khuD1 GLY 343 H 0.15 0.19 0.13 -0.55 8.43 8.35 3khuD1 GLY 343 HA2 0.20 0.08 0.59 -0.51 4.01 4.37 3khuD1 GLY 343 HA3 0.13 0.16 0.22 -0.51 4.01 4.00 3khuD1 ASP 344 H 0.17 0.01 -0.04 -0.55 8.40 7.99 3khuD1 ASP 344 HA 0.17 0.08 0.46 -0.75 4.63 4.58 3khuD1 ASP 344 HB2 0.24 0.04 0.15 -0.04 2.71 3.10 3khuD1 ASP 344 HB3 0.44 0.01 0.09 -0.04 2.70 3.20 3khuD1 THR 345 H 0.14 0.15 0.22 -0.55 8.28 8.24 3khuD1 THR 345 HA 0.19 0.13 0.92 -0.75 4.39 4.87 3khuD1 THR 345 HB 0.15 0.08 0.08 -0.04 4.32 4.60 3khuD1 THR 345 HG23 0.28 0.04 -0.19 -0.04 1.22 1.30 3khuD1 ARG 346 H 0.02 -0.02 0.03 -0.55 8.46 7.95 3khuD1 ARG 346 HA -0.03 0.12 0.29 -0.75 4.34 3.97 3khuD1 ARG 346 HB2 -0.19 -0.12 0.12 -0.04 1.90 1.67 3khuD1 ARG 346 HB3 -0.14 0.09 -0.08 -0.04 1.80 1.63 3khuD1 ARG 346 HG2 -0.04 0.12 0.05 -0.04 1.67 1.77 3khuD1 ARG 346 HG3 -0.02 -0.07 0.10 -0.04 1.67 1.63 3khuD1 ARG 346 HD2 -0.11 0.03 0.04 -0.04 3.22 3.14 3khuD1 ARG 346 HD3 -0.06 0.07 0.05 -0.04 3.22 3.24 3khuD1 GLU 347 H -0.01 0.19 0.19 -0.55 8.60 8.43 3khuD1 GLU 347 HA 0.15 0.12 0.34 -0.75 4.29 4.14 3khuD1 GLU 347 HB2 -0.07 0.07 -0.08 -0.04 2.09 1.96 3khuD1 GLU 347 HB3 0.05 0.06 0.24 -0.04 1.99 2.30 3khuD1 GLU 347 HG2 -0.02 -0.13 -0.12 -0.04 2.34 2.03 3khuD1 GLU 347 HG3 0.02 -0.03 -0.03 -0.04 2.34 2.26 3khuD1 SER 348 H -0.00 0.51 -0.22 -0.55 8.46 8.20 3khuD1 SER 348 HA 0.09 0.00 0.40 -0.75 4.49 4.23 3khuD1 SER 348 HB2 0.06 -0.13 -0.04 -0.04 3.95 3.79 3khuD1 SER 348 HB3 -0.19 0.03 0.12 -0.04 3.93 3.85 3khuD1 SER 349 H 0.04 0.26 0.14 -0.55 8.46 8.35 3khuD1 SER 349 HA 0.13 0.07 0.38 -0.75 4.49 4.32 3khuD1 SER 349 HB2 -0.02 0.04 0.09 -0.04 3.95 4.02 3khuD1 SER 349 HB3 -0.01 -0.02 -0.03 -0.04 3.93 3.82 3khuD1 SER 350 H -0.10 0.13 -0.39 -0.55 8.46 7.55 3khuD1 SER 350 HA -0.01 0.06 0.28 -0.75 4.49 4.06 3khuD1 SER 350 HB2 -0.78 0.07 -0.01 -0.04 3.95 3.18 3khuD1 SER 350 HB3 -0.12 0.07 0.06 -0.04 3.93 3.90 3khuD1 ILE 351 H -0.30 0.35 -0.39 -0.55 8.25 7.36 3khuD1 ILE 351 HA -0.17 0.07 0.31 -0.75 4.18 3.63 3khuD1 ILE 351 HB -0.38 0.12 0.09 -0.04 1.89 1.67 3khuD1 ILE 351 HG12 -0.08 0.02 -0.03 -0.04 1.49 1.36 3khuD1 ILE 351 HG13 -0.46 -0.05 0.05 -0.04 1.21 0.70 3khuD1 ILE 351 HG23 -0.39 0.01 -0.16 -0.04 0.93 0.35 3khuD1 ILE 351 HD13 -0.08 -0.03 0.05 -0.04 0.88 0.77 3khuD1 TYR 352 H 0.06 0.24 -0.20 -0.55 8.29 7.85 3khuD1 TYR 352 HA -0.15 0.06 0.29 -0.75 4.56 4.01 3khuD1 TYR 352 HB2 -0.03 0.07 0.12 -0.04 3.06 3.18 3khuD1 TYR 352 HB3 -0.07 0.01 -0.01 -0.04 2.98 2.87 3khuD1 TYR 352 HD2 -0.12 0.07 -0.07 -0.04 7.15 6.99 3khuD1 TYR 352 HE2 -0.06 -0.04 -0.09 -0.04 6.85 6.62 3khuD1 ILE 353 H 0.14 0.63 -0.01 -0.55 8.25 8.45 3khuD1 ILE 353 HA 0.30 0.03 0.38 -0.75 4.18 4.13 3khuD1 ILE 353 HB 0.13 0.04 0.02 -0.04 1.89 2.04 3khuD1 ILE 353 HG12 0.14 0.16 0.01 -0.04 1.49 1.76 3khuD1 ILE 353 HG13 0.26 -0.05 -0.06 -0.04 1.21 1.32 3khuD1 ILE 353 HG23 0.16 -0.01 -0.16 -0.04 0.93 0.88 3khuD1 ILE 353 HD13 0.27 -0.03 0.01 -0.04 0.88 1.09 3khuD1 SER 354 H 0.06 0.49 -0.39 -0.55 8.46 8.07 3khuD1 SER 354 HA 0.08 0.02 0.38 -0.75 4.49 4.22 3khuD1 SER 354 HB2 0.12 0.14 0.12 -0.04 3.95 4.29 3khuD1 SER 354 HB3 0.11 -0.04 -0.04 -0.04 3.93 3.91 3khuD1 LYS 355 H -0.05 0.50 -0.12 -0.55 8.42 8.19 3khuD1 LYS 355 HA -0.06 0.03 0.45 -0.75 4.32 3.99 3khuD1 LYS 355 HB2 -0.22 0.05 0.16 -0.04 1.87 1.82 3khuD1 LYS 355 HB3 -0.17 -0.05 -0.01 -0.04 1.79 1.52 3khuD1 LYS 355 HG2 -0.12 -0.01 0.02 -0.04 1.46 1.30 3khuD1 LYS 355 HG3 -0.13 0.09 0.03 -0.04 1.46 1.41 3khuD1 LYS 355 HD2 -0.29 -0.06 -0.07 -0.04 1.69 1.23 3khuD1 LYS 355 HD3 -0.16 -0.05 -0.03 -0.04 1.68 1.39 3khuD1 LYS 355 HE2 -0.15 -0.04 -0.10 -0.04 2.99 2.66 3khuD1 LYS 355 HE3 -0.14 0.07 -0.02 -0.04 2.99 2.87 3khuD1 TYR 356 H -0.02 0.56 -0.16 -0.55 8.29 8.12 3khuD1 TYR 356 HA 0.01 0.00 0.30 -0.75 4.56 4.11 3khuD1 TYR 356 HB2 0.01 0.12 0.13 -0.04 3.06 3.27 3khuD1 TYR 356 HB3 -0.02 -0.02 -0.05 -0.04 2.98 2.85 3khuD1 TYR 356 HD2 0.03 -0.00 -0.08 -0.04 7.15 7.06 3khuD1 TYR 356 HE2 0.03 -0.04 -0.10 -0.04 6.85 6.70 3khuD1 LEU 357 H 0.09 0.38 -0.33 -0.55 8.37 7.97 3khuD1 LEU 357 HA 0.01 0.05 0.45 -0.75 4.35 4.11 3khuD1 LEU 357 HB2 0.04 0.09 0.07 -0.04 1.64 1.81 3khuD1 LEU 357 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.54 3khuD1 LEU 357 HG 0.03 0.12 0.02 -0.04 1.64 1.77 3khuD1 LEU 357 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.73 3khuD1 LEU 357 HD23 -0.09 -0.00 -0.10 -0.04 0.89 0.65 3khuD1 MET 358 H 0.03 0.66 -0.04 -0.55 8.47 8.57 3khuD1 MET 358 HA 0.02 0.12 0.61 -0.75 4.52 4.52 3khuD1 MET 358 HB2 -0.01 0.09 0.16 -0.04 2.15 2.34 3khuD1 MET 358 HB3 -0.01 -0.09 -0.00 -0.04 2.03 1.89 3khuD1 MET 358 HG2 0.01 0.03 -0.03 -0.04 2.63 2.60 3khuD1 MET 358 HG3 0.02 0.11 0.02 -0.04 2.56 2.68 3khuD1 MET 358 HE3 -0.06 0.02 -0.12 -0.04 2.10 1.90 3khuD1 ASP 359 H 0.03 0.54 -0.24 -0.55 8.40 8.18 3khuD1 ASP 359 HA 0.03 0.01 0.43 -0.75 4.63 4.34 3khuD1 ASP 359 HB2 0.07 0.14 0.08 -0.04 2.71 2.96 3khuD1 ASP 359 HB3 0.05 -0.06 0.08 -0.04 2.70 2.73 3khuD1 GLU 360 H 0.02 0.23 -0.63 -0.55 8.60 7.67 3khuD1 GLU 360 HA -0.00 0.12 0.73 -0.75 4.29 4.39 3khuD1 GLU 360 HB2 -0.02 0.14 0.03 -0.04 2.09 2.20 3khuD1 GLU 360 HB3 -0.04 -0.15 0.07 -0.04 1.99 1.83 3khuD1 GLU 360 HG2 0.02 0.15 -0.04 -0.04 2.34 2.42 3khuD1 GLU 360 HG3 -0.03 -0.06 -0.06 -0.04 2.34 2.15 3khuD1 GLY 361 H 0.01 0.50 -0.36 -0.55 8.43 8.04 3khuD1 GLY 361 HA2 0.01 0.06 0.31 -0.51 4.01 3.88 3khuD1 GLY 361 HA3 -0.02 -0.04 0.47 -0.51 4.01 3.90 3khuD1 ALA 362 H -0.01 0.37 -0.11 -0.55 8.40 8.11 3khuD1 ALA 362 HA -0.08 0.26 0.51 -0.75 4.34 4.28 3khuD1 ALA 362 HB3 -0.00 -0.05 -0.13 -0.04 1.41 1.20 3khuD1 HIS 363 H 0.02 0.70 0.16 -0.55 8.41 8.75 3khuD1 HIS 363 HA 0.04 0.28 0.92 -0.75 4.63 5.11 3khuD1 HIS 363 HB2 0.11 -0.02 -0.10 -0.04 3.26 3.21 3khuD1 HIS 363 HB3 0.16 -0.03 -0.01 -0.04 3.20 3.28 3khuD1 HIS 363 HD2 0.02 0.07 -0.16 -0.04 6.97 6.85 3khuD1 HIS 363 HE1 0.04 -0.06 0.04 -0.04 7.75 7.72 3khuD1 LEU 364 H 0.10 0.55 0.24 -0.55 8.37 8.71 3khuD1 LEU 364 HA 0.15 0.21 0.73 -0.75 4.35 4.68 3khuD1 LEU 364 HB2 0.03 -0.04 0.12 -0.04 1.64 1.72 3khuD1 LEU 364 HB3 0.07 -0.11 -0.02 -0.04 1.64 1.54 3khuD1 LEU 364 HG 0.06 0.15 -0.14 -0.04 1.64 1.66 3khuD1 LEU 364 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.91 3khuD1 LEU 364 HD23 0.07 -0.01 -0.21 -0.04 0.89 0.69 3khuD1 HIS 365 H 0.23 0.73 0.43 -0.55 8.41 9.25 3khuD1 HIS 365 HA 0.02 0.30 0.92 -0.75 4.63 5.11 3khuD1 HIS 365 HB2 0.04 0.14 0.20 -0.04 3.26 3.60 3khuD1 HIS 365 HB3 0.03 -0.18 0.01 -0.04 3.20 3.01 3khuD1 HIS 365 HD2 0.07 0.13 -0.52 -0.04 6.97 6.60 3khuD1 HIS 365 HE1 0.01 -0.05 -0.08 -0.04 7.75 7.58 3khuD1 ILE 366 H 0.00 0.65 0.34 -0.55 8.25 8.70 3khuD1 ILE 366 HA 0.10 0.22 0.76 -0.75 4.18 4.51 3khuD1 ILE 366 HB -0.10 -0.02 0.12 -0.04 1.89 1.85 3khuD1 ILE 366 HG12 0.08 0.00 -0.15 -0.04 1.49 1.39 3khuD1 ILE 366 HG13 -0.01 0.10 -0.17 -0.04 1.21 1.09 3khuD1 ILE 366 HG23 -0.06 -0.03 -0.20 -0.04 0.93 0.60 3khuD1 ILE 366 HD13 -0.07 -0.00 -0.11 -0.04 0.88 0.66 3khuD1 TYR 367 H 0.17 0.73 0.40 -0.55 8.29 9.04 3khuD1 TYR 367 HA -0.01 0.28 0.89 -0.75 4.56 4.98 3khuD1 TYR 367 HB2 -0.00 0.03 -0.26 -0.04 3.06 2.79 3khuD1 TYR 367 HB3 -0.01 -0.01 0.04 -0.04 2.98 2.97 3khuD1 TYR 367 HD2 0.08 0.06 -0.34 -0.04 7.15 6.90 3khuD1 TYR 367 HE2 -0.03 0.11 -0.17 -0.04 6.85 6.72 3khuD1 ASP 368 H -0.57 0.45 0.10 -0.55 8.40 7.84 3khuD1 ASP 368 HA -0.35 0.10 0.65 -0.75 4.63 4.27 3khuD1 ASP 368 HB2 0.09 0.04 -0.04 -0.04 2.71 2.76 3khuD1 ASP 368 HB3 -0.11 0.15 0.09 -0.04 2.70 2.79 3khuD1 PRO 369 HA -0.50 0.23 0.38 -0.51 4.44 4.04 3khuD1 PRO 369 HB2 -0.63 0.07 0.04 -0.04 2.28 1.72 3khuD1 PRO 369 HB3 -0.37 0.06 0.09 -0.04 2.02 1.76 3khuD1 PRO 369 HG2 -2.91 -0.01 0.06 -0.04 2.03 -0.87 3khuD1 PRO 369 HG3 -1.50 -0.00 0.07 -0.04 2.03 0.56 3khuD1 PRO 369 HD2 -1.41 -0.02 0.25 -0.04 3.68 2.45 3khuD1 PRO 369 HD3 -0.74 0.17 0.13 -0.04 3.65 3.17 3khuD1 LYS 370 H -0.36 -0.18 -0.30 -0.55 8.42 7.03 3khuD1 LYS 370 HA -0.13 0.29 0.90 -0.75 4.32 4.62 3khuD1 LYS 370 HB2 -0.11 -0.04 -0.25 -0.04 1.87 1.43 3khuD1 LYS 370 HB3 0.24 0.04 -0.16 -0.04 1.79 1.87 3khuD1 LYS 370 HG2 0.17 -0.13 -0.29 -0.04 1.46 1.17 3khuD1 LYS 370 HG3 0.04 0.00 -0.05 -0.04 1.46 1.41 3khuD1 LYS 370 HD2 -0.07 0.14 0.05 -0.04 1.69 1.77 3khuD1 LYS 370 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 3khuD1 LYS 370 HE2 -0.06 -0.05 -0.06 -0.04 2.99 2.78 3khuD1 LYS 370 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.85 3khuD1 VAL 371 H -0.01 -0.15 0.02 -0.55 8.24 7.55 3khuD1 VAL 371 HA 0.07 0.15 0.56 -0.75 4.13 4.15 3khuD1 VAL 371 HB 0.05 -0.05 0.04 -0.04 2.12 2.12 3khuD1 VAL 371 HG13 0.11 0.08 -0.14 -0.04 0.97 0.98 3khuD1 VAL 371 HG23 0.26 -0.00 -0.07 -0.04 0.95 1.10 3khuD1 PRO 372 HA -0.05 0.16 0.57 -0.51 4.44 4.60 3khuD1 PRO 372 HB2 -0.02 -0.20 0.01 -0.04 2.28 2.04 3khuD1 PRO 372 HB3 -0.03 0.10 0.13 -0.04 2.02 2.18 3khuD1 PRO 372 HG2 0.01 -0.00 0.11 -0.04 2.03 2.10 3khuD1 PRO 372 HG3 -0.01 0.13 0.13 -0.04 2.03 2.24 3khuD1 PRO 372 HD2 0.04 0.03 0.25 -0.04 3.68 3.96 3khuD1 PRO 372 HD3 0.03 0.24 0.35 -0.04 3.65 4.23 3khuD1 ARG 373 H -0.06 0.23 0.16 -0.55 8.46 8.24 3khuD1 ARG 373 HA -0.11 0.11 0.30 -0.75 4.34 3.89 3khuD1 ARG 373 HB2 -0.08 0.06 0.06 -0.04 1.90 1.90 3khuD1 ARG 373 HB3 -0.07 0.10 0.11 -0.04 1.80 1.90 3khuD1 ARG 373 HG2 -0.05 -0.01 0.09 -0.04 1.67 1.66 3khuD1 ARG 373 HG3 -0.05 -0.04 -0.05 -0.04 1.67 1.49 3khuD1 ARG 373 HD2 -0.04 0.07 0.00 -0.04 3.22 3.20 3khuD1 ARG 373 HD3 -0.04 0.02 -0.00 -0.04 3.22 3.16 3khuD1 GLU 374 H -0.04 0.10 -0.19 -0.55 8.60 7.92 3khuD1 GLU 374 HA -0.04 0.14 0.29 -0.75 4.29 3.91 3khuD1 GLN 375 H -0.03 0.19 -0.39 -0.55 8.47 7.69 3khuD1 GLN 375 HA 0.00 0.07 0.49 -0.75 4.36 4.18 3khuD1 GLN 375 HB2 0.02 -0.04 0.07 -0.04 2.15 2.17 3khuD1 GLN 375 HB3 0.02 0.17 0.04 -0.04 2.02 2.21 3khuD1 GLN 375 HG2 0.08 -0.03 0.02 -0.04 2.40 2.43 3khuD1 GLN 375 HG3 0.10 0.01 -0.12 -0.04 2.39 2.33 3khuD1 GLN 375 HE21 0.04 0.04 0.00 -0.04 6.97 7.01 3khuD1 GLN 375 HE22 0.07 -0.01 0.02 -0.04 7.69 7.73 3khuD1 ILE 376 H -0.12 0.34 -0.20 -0.55 8.25 7.73 3khuD1 ILE 376 HA -0.32 0.01 0.44 -0.75 4.18 3.56 3khuD1 ILE 376 HB -0.26 0.17 0.09 -0.04 1.89 1.84 3khuD1 ILE 376 HG12 -1.01 -0.06 -0.10 -0.04 1.49 0.28 3khuD1 ILE 376 HG13 -0.24 0.05 -0.11 -0.04 1.21 0.87 3khuD1 ILE 376 HG23 -0.63 0.01 -0.20 -0.04 0.93 0.07 3khuD1 ILE 376 HD13 -0.28 -0.02 -0.16 -0.04 0.88 0.39 3khuD1 VAL 377 H -0.10 0.40 -0.22 -0.55 8.24 7.76 3khuD1 VAL 377 HA -0.09 0.09 0.29 -0.75 4.13 3.66 3khuD1 VAL 377 HB -0.05 0.04 0.10 -0.04 2.12 2.17 3khuD1 VAL 377 HG13 -0.04 0.00 -0.15 -0.04 0.97 0.74 3khuD1 VAL 377 HG23 -0.08 0.04 -0.05 -0.04 0.95 0.82 3khuD1 VAL 378 H -0.03 0.39 -0.17 -0.55 8.24 7.88 3khuD1 VAL 378 HA -0.01 0.05 0.38 -0.75 4.13 3.79 3khuD1 VAL 378 HB 0.00 -0.01 0.17 -0.04 2.12 2.25 3khuD1 VAL 378 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 3khuD1 VAL 378 HG23 -0.01 0.04 0.05 -0.04 0.95 1.00 3khuD1 ASP 379 H 0.02 0.53 -0.19 -0.55 8.40 8.21 3khuD1 ASP 379 HA 0.02 -0.03 0.34 -0.75 4.63 4.21 3khuD1 ASP 379 HB2 0.20 0.12 0.12 -0.04 2.71 3.11 3khuD1 ASP 379 HB3 0.16 -0.07 -0.01 -0.04 2.70 2.74 3khuD1 LEU 380 H -0.01 0.39 -0.39 -0.55 8.37 7.81 3khuD1 LEU 380 HA -0.05 0.10 0.66 -0.75 4.35 4.32 3khuD1 LEU 380 HB2 -0.05 0.08 0.02 -0.04 1.64 1.66 3khuD1 LEU 380 HB3 -0.04 -0.06 0.09 -0.04 1.64 1.59 3khuD1 LEU 380 HG 0.10 0.04 -0.05 -0.04 1.64 1.68 3khuD1 LEU 380 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 3khuD1 LEU 380 HD23 0.13 -0.01 -0.11 -0.04 0.89 0.86 3khuD1 SER 381 H -0.04 0.39 -0.42 -0.55 8.46 7.84 3khuD1 SER 381 HA -0.10 -0.00 0.79 -0.75 4.49 4.43 3khuD1 SER 381 HB2 -0.02 0.11 0.10 -0.04 3.95 4.10 3khuD1 SER 381 HB3 -0.01 -0.02 0.01 -0.04 3.93 3.88 3khuD1 HIS 382 H -0.02 -0.02 0.14 -0.55 8.41 7.96 3khuD1 HIS 382 HA -0.01 0.12 0.52 -0.75 4.63 4.49 3khuD1 HIS 382 HB2 -0.00 -0.10 0.16 -0.04 3.26 3.27 3khuD1 HIS 382 HB3 -0.00 0.07 -0.03 -0.04 3.20 3.20 3khuD1 HIS 382 HD2 -0.01 0.03 0.02 -0.04 6.97 6.97 3khuD1 HIS 382 HE1 -0.00 0.00 0.03 -0.04 7.75 7.73 3khuD1 PRO 383 HA 0.04 0.12 0.15 -0.51 4.44 4.24 3khuD1 PRO 383 HB2 0.03 0.01 0.08 -0.04 2.28 2.36 3khuD1 PRO 383 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 3khuD1 PRO 383 HG2 0.05 0.01 0.07 -0.04 2.03 2.13 3khuD1 PRO 383 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 3khuD1 PRO 383 HD2 0.18 0.05 0.22 -0.04 3.68 4.08 3khuD1 PRO 383 HD3 0.05 0.28 0.21 -0.04 3.65 4.16 3khuD1 GLU 387 HA -0.00 -0.09 0.22 -0.75 4.29 3.66 3khuD1 ASP 388 H 0.01 0.08 0.02 -0.55 8.40 7.95 3khuD1 ASP 388 HA 0.04 0.04 0.34 -0.75 4.63 4.30 3khuD1 ASP 388 HB2 0.02 0.10 0.11 -0.04 2.71 2.89 3khuD1 ASP 388 HB3 -0.02 0.02 0.05 -0.04 2.70 2.72 3khuD1 ASP 389 H 0.05 0.09 0.20 -0.55 8.40 8.20 3khuD1 ASP 389 HA 0.01 0.22 0.55 -0.75 4.63 4.65 3khuD1 ASP 389 HB2 0.03 0.04 0.15 -0.04 2.71 2.88 3khuD1 ASP 389 HB3 0.04 -0.03 0.13 -0.04 2.70 2.79 3khuD1 GLN 390 H 0.04 0.06 0.10 -0.55 8.47 8.13 3khuD1 GLN 390 HA 0.02 0.13 0.46 -0.75 4.36 4.21 3khuD1 GLN 390 HB2 -0.02 -0.10 0.16 -0.04 2.15 2.15 3khuD1 GLN 390 HB3 -0.05 0.11 -0.05 -0.04 2.02 1.99 3khuD1 GLN 390 HG2 0.02 0.08 0.05 -0.04 2.40 2.51 3khuD1 GLN 390 HG3 0.06 -0.04 0.05 -0.04 2.39 2.42 3khuD1 GLN 390 HE21 0.01 -0.01 -0.20 -0.04 6.97 6.73 3khuD1 GLN 390 HE22 0.03 0.05 -0.05 -0.04 7.69 7.68 3khuD1 VAL 391 H -0.04 0.02 -0.23 -0.55 8.24 7.44 3khuD1 VAL 391 HA -0.05 0.07 0.31 -0.75 4.13 3.71 3khuD1 VAL 391 HB -0.04 0.00 -0.07 -0.04 2.12 1.98 3khuD1 VAL 391 HG13 -0.06 0.01 -0.16 -0.04 0.97 0.72 3khuD1 VAL 391 HG23 -0.07 -0.02 -0.15 -0.04 0.95 0.67 3khuD1 SER 392 H -0.02 0.18 -0.41 -0.55 8.46 7.66 3khuD1 SER 392 HA -0.04 0.03 0.38 -0.75 4.49 4.10 3khuD1 SER 392 HB2 -0.02 0.10 0.11 -0.04 3.95 4.10 3khuD1 SER 392 HB3 -0.01 0.08 0.19 -0.04 3.93 4.15 3khuD1 ARG 393 H -0.01 0.51 -0.03 -0.55 8.46 8.38 3khuD1 ARG 393 HA -0.03 0.00 0.46 -0.75 4.34 4.02 3khuD1 ARG 393 HB2 0.02 0.04 0.18 -0.04 1.90 2.10 3khuD1 ARG 393 HB3 0.04 -0.01 -0.01 -0.04 1.80 1.77 3khuD1 ARG 393 HG2 0.02 -0.03 0.04 -0.04 1.67 1.66 3khuD1 ARG 393 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 3khuD1 ARG 393 HD2 0.02 -0.06 -0.02 -0.04 3.22 3.13 3khuD1 ARG 393 HD3 0.02 -0.06 -0.15 -0.04 3.22 2.99 3khuD1 LEU 394 H -0.02 0.35 -0.20 -0.55 8.37 7.96 3khuD1 LEU 394 HA 0.06 0.18 0.58 -0.75 4.35 4.42 3khuD1 LEU 394 HB2 0.02 -0.03 0.02 -0.04 1.64 1.61 3khuD1 LEU 394 HB3 0.08 0.17 0.12 -0.04 1.64 1.97 3khuD1 LEU 394 HG 0.05 -0.05 0.02 -0.04 1.64 1.61 3khuD1 LEU 394 HD13 0.03 -0.04 0.04 -0.04 0.93 0.92 3khuD1 LEU 394 HD23 0.16 0.04 -0.22 -0.04 0.89 0.83 3khuD1 VAL 395 H -0.06 0.57 0.08 -0.55 8.24 8.28 3khuD1 VAL 395 HA -0.07 0.19 1.00 -0.75 4.13 4.49 3khuD1 VAL 395 HB -0.07 0.12 0.16 -0.04 2.12 2.28 3khuD1 VAL 395 HG13 -0.10 -0.05 -0.28 -0.04 0.97 0.50 3khuD1 VAL 395 HG23 -0.03 -0.02 -0.11 -0.04 0.95 0.75 3khuD1 THR 396 H -0.23 0.81 0.37 -0.55 8.28 8.68 3khuD1 THR 396 HA -0.18 0.14 0.89 -0.75 4.39 4.49 3khuD1 THR 396 HB -1.00 0.01 0.14 -0.04 4.32 3.43 3khuD1 THR 396 HG23 -0.15 -0.03 -0.17 -0.04 1.22 0.83 3khuD1 ILE 397 H -0.10 0.21 0.10 -0.55 8.25 7.91 3khuD1 ILE 397 HA -0.07 0.13 0.97 -0.75 4.18 4.46 3khuD1 ILE 397 HB -0.07 -0.03 0.13 -0.04 1.89 1.89 3khuD1 ILE 397 HG12 -0.10 0.06 -0.08 -0.04 1.49 1.32 3khuD1 ILE 397 HG13 -0.11 -0.06 -0.01 -0.04 1.21 0.99 3khuD1 ILE 397 HG23 -0.08 -0.00 -0.07 -0.04 0.93 0.74 3khuD1 ILE 397 HD13 -0.17 0.01 -0.19 -0.04 0.88 0.49 3khuD1 SER 398 H 0.04 0.54 0.17 -0.55 8.46 8.67 3khuD1 SER 398 HA 0.06 0.13 0.55 -0.75 4.49 4.48 3khuD1 SER 398 HB2 0.16 0.00 -0.22 -0.04 3.95 3.86 3khuD1 SER 398 HB3 0.10 -0.09 -0.02 -0.04 3.93 3.88 3khuD1 LYS 399 H 0.07 0.14 0.17 -0.55 8.42 8.24 3khuD1 LYS 399 HA 0.10 0.16 0.62 -0.75 4.32 4.43 3khuD1 ASP 400 H 0.05 0.11 0.02 -0.55 8.40 8.02 3khuD1 ASP 400 HA -0.40 0.20 0.37 -0.75 4.63 4.04 3khuD1 ASP 400 HB2 -0.11 0.04 0.14 -0.04 2.71 2.74 3khuD1 ASP 400 HB3 -0.01 0.15 -0.18 -0.04 2.70 2.62 3khuD1 PRO 401 HA -0.31 0.11 0.23 -0.51 4.44 3.96 3khuD1 PRO 401 HB2 -0.64 0.08 -0.10 -0.04 2.28 1.58 3khuD1 PRO 401 HB3 -0.39 0.04 0.02 -0.04 2.02 1.65 3khuD1 PRO 401 HG2 -0.49 0.08 0.00 -0.04 2.03 1.58 3khuD1 PRO 401 HG3 -0.92 0.02 -0.01 -0.04 2.03 1.08 3khuD1 PRO 401 HD2 -0.38 0.10 0.13 -0.04 3.68 3.49 3khuD1 PRO 401 HD3 -0.87 0.19 0.17 -0.04 3.65 3.10 3khuD1 TYR 402 H -0.17 0.08 -0.28 -0.55 8.29 7.37 3khuD1 TYR 402 HA -0.08 0.16 0.46 -0.75 4.56 4.35 3khuD1 TYR 402 HB2 -0.07 -0.02 -0.01 -0.04 3.06 2.91 3khuD1 TYR 402 HB3 -0.05 0.11 -0.05 -0.04 2.98 2.95 3khuD1 TYR 402 HD2 -0.09 0.04 -0.05 -0.04 7.15 7.01 3khuD1 TYR 402 HE2 -0.10 0.06 -0.01 -0.04 6.85 6.76 3khuD1 GLU 403 H 0.04 0.01 -0.19 -0.55 8.60 7.91 3khuD1 GLU 403 HA 0.03 0.14 0.52 -0.75 4.29 4.23 3khuD1 GLU 403 HB2 0.03 -0.07 0.14 -0.04 2.09 2.15 3khuD1 GLU 403 HB3 0.07 0.08 -0.10 -0.04 1.99 2.00 3khuD1 GLU 403 HG2 0.04 0.12 0.03 -0.04 2.34 2.49 3khuD1 GLU 403 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 3khuD1 ALA 404 H -0.01 0.17 -0.31 -0.55 8.40 7.70 3khuD1 ALA 404 HA 0.09 0.07 0.22 -0.75 4.34 3.96 3khuD1 ALA 404 HB3 0.05 0.02 -0.05 -0.04 1.41 1.39 3khuD1 CYS 405 H -0.04 0.22 -0.36 -0.55 8.50 7.78 3khuD1 CYS 405 HA -0.00 0.11 0.60 -0.75 4.58 4.54 3khuD1 CYS 405 HB2 -0.00 0.00 0.00 -0.04 2.97 2.93 3khuD1 CYS 405 HB3 0.04 0.02 0.03 -0.04 2.97 3.02 3khuD1 ASP 406 H -0.02 0.27 -0.42 -0.55 8.40 7.68 3khuD1 ASP 406 HA 0.01 0.00 0.41 -0.75 4.63 4.30 3khuD1 ASP 406 HB2 0.02 0.05 0.15 -0.04 2.71 2.88 3khuD1 ASP 406 HB3 -0.02 0.06 0.19 -0.04 2.70 2.89 3khuD1 GLY 407 H -0.01 0.62 0.32 -0.55 8.43 8.81 3khuD1 GLY 407 HA2 -0.03 0.09 0.42 -0.51 4.01 3.98 3khuD1 GLY 407 HA3 -0.03 -0.01 0.60 -0.51 4.01 4.06 3khuD1 ALA 408 H -0.01 0.39 -0.20 -0.55 8.40 8.04 3khuD1 ALA 408 HA 0.06 0.14 0.53 -0.75 4.34 4.32 3khuD1 ALA 408 HB3 0.04 0.01 -0.00 -0.04 1.41 1.42 3khuD1 HIS 409 H 0.28 0.63 0.41 -0.55 8.41 9.18 3khuD1 HIS 409 HA 0.08 0.21 0.81 -0.75 4.63 4.98 3khuD1 HIS 409 HB2 0.04 -0.01 0.13 -0.04 3.26 3.37 3khuD1 HIS 409 HB3 0.08 0.01 0.04 -0.04 3.20 3.29 3khuD1 HIS 409 HD2 0.03 -0.03 0.23 -0.04 6.97 7.15 3khuD1 HIS 409 HE1 0.06 -0.02 -0.00 -0.04 7.75 7.75 3khuD1 ALA 410 H 0.17 0.21 0.23 -0.55 8.40 8.46 3khuD1 ALA 410 HA 0.22 0.26 0.94 -0.75 4.34 5.01 3khuD1 ALA 410 HB3 0.24 -0.00 -0.11 -0.04 1.41 1.49 3khuD1 VAL 411 H 0.11 0.60 0.35 -0.55 8.24 8.75 3khuD1 VAL 411 HA 0.07 0.21 1.06 -0.75 4.13 4.71 3khuD1 VAL 411 HB -0.01 -0.07 0.22 -0.04 2.12 2.22 3khuD1 VAL 411 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.72 3khuD1 VAL 411 HG23 0.06 0.04 -0.10 -0.04 0.95 0.91 3khuD1 VAL 412 H 0.07 0.81 0.30 -0.55 8.24 8.87 3khuD1 VAL 412 HA 0.21 0.21 1.05 -0.75 4.13 4.85 3khuD1 VAL 412 HB 0.11 -0.00 0.17 -0.04 2.12 2.35 3khuD1 VAL 412 HG13 0.20 -0.02 -0.17 -0.04 0.97 0.94 3khuD1 VAL 412 HG23 0.07 0.02 -0.22 -0.04 0.95 0.78 3khuD1 ILE 413 H 0.17 0.58 0.35 -0.55 8.25 8.80 3khuD1 ILE 413 HA 0.02 0.26 0.98 -0.75 4.18 4.69 3khuD1 ILE 413 HB 0.11 -0.20 0.25 -0.04 1.89 2.02 3khuD1 ILE 413 HG12 -0.19 0.04 -0.02 -0.04 1.49 1.28 3khuD1 ILE 413 HG13 -0.00 0.06 -0.12 -0.04 1.21 1.10 3khuD1 ILE 413 HG23 0.21 -0.01 -0.11 -0.04 0.93 0.98 3khuD1 ILE 413 HD13 0.08 -0.01 -0.09 -0.04 0.88 0.82 3khuD1 CYS 414 H 0.15 0.60 0.35 -0.55 8.50 9.05 3khuD1 CYS 414 HA 0.03 0.11 0.83 -0.75 4.58 4.80 3khuD1 CYS 414 HB2 0.13 0.28 -0.02 -0.04 2.97 3.32 3khuD1 CYS 414 HB3 0.05 -0.13 -0.07 -0.04 2.97 2.79 3khuD1 THR 415 H 0.27 0.33 0.27 -0.55 8.28 8.60 3khuD1 THR 415 HA 0.00 0.24 0.80 -0.75 4.39 4.69 3khuD1 THR 415 HB 0.42 -0.14 0.06 -0.04 4.32 4.61 3khuD1 THR 415 HG23 -0.30 -0.02 -0.33 -0.04 1.22 0.53 3khuD1 GLU 416 H -0.12 0.18 0.01 -0.55 8.60 8.11 3khuD1 GLU 416 HA 0.11 0.12 0.11 -0.75 4.29 3.88 3khuD1 GLU 416 HB2 -0.02 0.09 0.08 -0.04 2.09 2.20 3khuD1 GLU 416 HB3 -0.04 0.06 0.04 -0.04 1.99 2.01 3khuD1 GLU 416 HG2 -0.19 -0.06 0.02 -0.04 2.34 2.06 3khuD1 GLU 416 HG3 -0.11 0.12 0.06 -0.04 2.34 2.36 3khuD1 TRP 417 H 0.08 0.33 -0.33 -0.55 7.97 7.50 3khuD1 TRP 417 HA -0.17 -0.02 0.48 -0.75 4.62 4.14 3khuD1 TRP 417 HB2 -1.33 0.08 0.12 -0.04 3.23 2.05 3khuD1 TRP 417 HB3 -0.51 -0.05 0.05 -0.04 3.23 2.68 3khuD1 TRP 417 HD1 0.08 0.11 0.04 -0.04 7.22 7.41 3khuD1 TRP 417 HE1 0.02 -0.13 0.12 -0.04 10.20 10.16 3khuD1 TRP 417 HE3 -0.13 0.06 0.10 -0.04 7.59 7.58 3khuD1 TRP 417 HZ2 -0.04 0.20 0.12 -0.04 7.44 7.68 3khuD1 TRP 417 HZ3 -0.06 0.15 0.06 -0.04 7.13 7.24 3khuD1 TRP 417 HH2 -0.05 0.10 -0.04 -0.04 7.19 7.15 3khuD1 ASP 418 H 0.09 0.12 0.24 -0.55 8.40 8.30 3khuD1 ASP 418 HA 0.05 0.15 0.39 -0.75 4.63 4.46 3khuD1 ASP 418 HB2 0.07 -0.05 0.13 -0.04 2.71 2.81 3khuD1 ASP 418 HB3 0.04 0.07 0.05 -0.04 2.70 2.83 3khuD1 MET 419 H -0.02 0.01 -0.26 -0.55 8.47 7.65 3khuD1 MET 419 HA 0.03 0.12 0.27 -0.75 4.52 4.19 3khuD1 MET 419 HB2 -0.00 0.06 0.02 -0.04 2.15 2.18 3khuD1 MET 419 HB3 -0.03 0.02 0.06 -0.04 2.03 2.04 3khuD1 MET 419 HG2 -0.30 -0.14 -0.02 -0.04 2.63 2.13 3khuD1 MET 419 HG3 -0.30 0.06 -0.18 -0.04 2.56 2.11 3khuD1 MET 419 HE3 0.02 0.02 -0.08 -0.04 2.10 2.02 3khuD1 PHE 420 H -0.11 0.34 -0.39 -0.55 8.34 7.62 3khuD1 PHE 420 HA 0.05 0.04 0.30 -0.75 4.62 4.25 3khuD1 PHE 420 HB2 0.15 0.11 0.01 -0.04 3.15 3.37 3khuD1 PHE 420 HB3 0.15 -0.01 -0.01 -0.04 3.06 3.15 3khuD1 PHE 420 HD2 0.12 0.05 -0.03 -0.04 7.28 7.38 3khuD1 PHE 420 HE2 0.30 0.02 -0.08 -0.04 7.38 7.59 3khuD1 PHE 420 HZ 0.19 -0.03 -0.03 -0.04 7.32 7.41 3khuD1 LYS 421 H 0.19 0.32 -0.22 -0.55 8.42 8.15 3khuD1 LYS 421 HA 0.23 0.07 0.59 -0.75 4.32 4.46 3khuD1 LYS 421 HB2 0.11 0.01 0.10 -0.04 1.87 2.04 3khuD1 LYS 421 HB3 0.12 0.07 0.03 -0.04 1.79 1.96 3khuD1 LYS 421 HG2 0.10 0.02 0.12 -0.04 1.46 1.66 3khuD1 LYS 421 HG3 0.09 0.02 -0.04 -0.04 1.46 1.49 3khuD1 LYS 421 HD2 0.06 -0.01 0.01 -0.04 1.69 1.72 3khuD1 LYS 421 HD3 0.06 0.08 0.07 -0.04 1.68 1.85 3khuD1 LYS 421 HE2 0.05 -0.08 0.07 -0.04 2.99 2.99 3khuD1 LYS 421 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00 3khuD1 GLU 422 H 0.14 0.36 -0.38 -0.55 8.60 8.17 3khuD1 GLU 422 HA 0.11 0.20 0.70 -0.75 4.29 4.55 3khuD1 GLU 422 HB2 0.07 0.01 0.04 -0.04 2.09 2.17 3khuD1 GLU 422 HB3 0.06 -0.02 0.11 -0.04 1.99 2.10 3khuD1 GLU 422 HG2 0.08 0.02 -0.09 -0.04 2.34 2.31 3khuD1 GLU 422 HG3 0.06 -0.04 -0.05 -0.04 2.34 2.26 3khuD1 LEU 423 H 0.08 0.20 -0.31 -0.55 8.37 7.80 3khuD1 LEU 423 HA -0.00 0.02 0.39 -0.75 4.35 4.00 3khuD1 LEU 423 HB2 -0.73 0.09 -0.04 -0.04 1.64 0.92 3khuD1 LEU 423 HB3 -0.50 -0.04 -0.10 -0.04 1.64 0.96 3khuD1 LEU 423 HG 0.02 0.10 0.01 -0.04 1.64 1.73 3khuD1 LEU 423 HD13 -0.21 0.01 -0.05 -0.04 0.93 0.63 3khuD1 LEU 423 HD23 -0.33 -0.02 -0.06 -0.04 0.89 0.44 3khuD1 ASP 424 H 0.19 0.12 0.09 -0.55 8.40 8.24 3khuD1 ASP 424 HA 0.07 0.15 0.63 -0.75 4.63 4.73 3khuD1 ASP 424 HB2 0.05 0.10 0.13 -0.04 2.71 2.95 3khuD1 ASP 424 HB3 0.09 -0.01 0.22 -0.04 2.70 2.95 3khuD1 TYR 425 H 0.20 0.39 0.12 -0.55 8.29 8.45 3khuD1 TYR 425 HA 0.17 0.07 0.22 -0.75 4.56 4.27 3khuD1 TYR 425 HB2 0.11 0.03 0.05 -0.04 3.06 3.21 3khuD1 TYR 425 HB3 0.23 0.04 -0.02 -0.04 2.98 3.19 3khuD1 TYR 425 HD2 -0.12 0.08 -0.05 -0.04 7.15 7.03 3khuD1 TYR 425 HE2 -0.09 0.05 -0.06 -0.04 6.85 6.71 3khuD1 GLU 426 H 0.19 0.06 -0.17 -0.55 8.60 8.13 3khuD1 GLU 426 HA 0.16 0.17 0.46 -0.75 4.29 4.32 3khuD1 GLU 426 HB2 0.10 -0.04 0.09 -0.04 2.09 2.20 3khuD1 GLU 426 HB3 0.05 0.00 -0.03 -0.04 1.99 1.98 3khuD1 GLU 426 HG2 -0.00 0.04 -0.04 -0.04 2.34 2.30 3khuD1 GLU 426 HG3 0.02 0.07 0.06 -0.04 2.34 2.45 3khuD1 ARG 427 H 0.09 0.02 -0.26 -0.55 8.46 7.76 3khuD1 ARG 427 HA 0.02 0.09 0.39 -0.75 4.34 4.08 3khuD1 ARG 427 HB2 -0.03 -0.04 0.07 -0.04 1.90 1.86 3khuD1 ARG 427 HB3 0.05 0.14 0.12 -0.04 1.80 2.06 3khuD1 ARG 427 HG2 0.00 0.05 -0.31 -0.04 1.67 1.37 3khuD1 ARG 427 HG3 -0.06 0.02 -0.02 -0.04 1.67 1.57 3khuD1 ARG 427 HD2 -0.25 -0.00 -0.01 -0.04 3.22 2.92 3khuD1 ARG 427 HD3 -0.50 -0.05 -0.01 -0.04 3.22 2.62 3khuD1 ILE 428 H 0.18 0.31 -0.21 -0.55 8.25 7.98 3khuD1 ILE 428 HA 0.15 0.03 0.26 -0.75 4.18 3.87 3khuD1 ILE 428 HB 0.27 0.01 0.05 -0.04 1.89 2.18 3khuD1 ILE 428 HG12 0.03 0.01 -0.08 -0.04 1.49 1.40 3khuD1 ILE 428 HG13 0.20 -0.01 -0.06 -0.04 1.21 1.31 3khuD1 ILE 428 HG23 0.20 0.02 -0.21 -0.04 0.93 0.90 3khuD1 ILE 428 HD13 -0.40 -0.04 -0.21 -0.04 0.88 0.18 3khuD1 HIS 429 H 0.33 0.47 -0.25 -0.55 8.41 8.41 3khuD1 HIS 429 HA -0.18 0.03 0.30 -0.75 4.63 4.02 3khuD1 HIS 429 HB2 -0.40 -0.04 0.07 -0.04 3.26 2.85 3khuD1 HIS 429 HB3 -0.12 0.10 0.13 -0.04 3.20 3.27 3khuD1 HIS 429 HD2 -0.48 -0.22 -0.60 -0.04 6.97 5.63 3khuD1 HIS 429 HE1 -0.21 -0.02 -0.05 -0.04 7.75 7.42 3khuD1 LYS 430 H 0.06 0.34 -0.20 -0.55 8.42 8.07 3khuD1 LYS 430 HA -0.04 0.02 0.30 -0.75 4.32 3.84 3khuD1 LYS 430 HB2 0.00 0.11 0.16 -0.04 1.87 2.10 3khuD1 LYS 430 HB3 -0.01 -0.04 -0.06 -0.04 1.79 1.63 3khuD1 LYS 430 HG2 -0.06 -0.03 0.04 -0.04 1.46 1.38 3khuD1 LYS 430 HG3 -0.10 0.02 0.06 -0.04 1.46 1.39 3khuD1 LYS 430 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 3khuD1 LYS 430 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.55 3khuD1 LYS 430 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 3khuD1 LYS 430 HE3 -0.08 0.05 -0.01 -0.04 2.99 2.91 3khuD1 LYS 431 H 0.05 0.27 -0.32 -0.55 8.42 7.87 3khuD1 LYS 431 HA 0.01 0.16 0.77 -0.75 4.32 4.49 3khuD1 LYS 431 HB2 0.03 0.04 0.06 -0.04 1.87 1.97 3khuD1 LYS 431 HB3 0.01 -0.12 0.19 -0.04 1.79 1.82 3khuD1 LYS 431 HG2 0.00 -0.02 -0.18 -0.04 1.46 1.22 3khuD1 LYS 431 HG3 0.00 -0.07 -0.03 -0.04 1.46 1.32 3khuD1 LYS 431 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 3khuD1 LYS 431 HD3 -0.01 0.09 -0.03 -0.04 1.68 1.70 3khuD1 LYS 431 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 3khuD1 LYS 431 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.88 3khuD1 MET 432 H 0.04 0.41 -0.16 -0.55 8.47 8.22 3khuD1 MET 432 HA -0.01 -0.05 0.89 -0.75 4.52 4.60 3khuD1 MET 432 HB2 -0.03 -0.01 0.13 -0.04 2.15 2.20 3khuD1 MET 432 HB3 -0.02 0.23 0.10 -0.04 2.03 2.30 3khuD1 MET 432 HG2 0.05 0.04 0.10 -0.04 2.63 2.78 3khuD1 MET 432 HG3 0.09 0.09 -0.03 -0.04 2.56 2.67 3khuD1 MET 432 HE3 0.12 0.04 -0.32 -0.04 2.10 1.90 3khuD1 LEU 433 H -0.11 0.24 -0.06 -0.55 8.37 7.88 3khuD1 LEU 433 HA -0.09 0.01 0.61 -0.75 4.35 4.13 3khuD1 LEU 433 HB2 -0.56 0.02 -0.08 -0.04 1.64 0.98 3khuD1 LEU 433 HB3 -0.31 0.01 0.01 -0.04 1.64 1.31 3khuD1 LEU 433 HG -0.14 0.00 -0.05 -0.04 1.64 1.41 3khuD1 LEU 433 HD13 -0.24 -0.01 0.03 -0.04 0.93 0.67 3khuD1 LEU 433 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.81 3khuD1 LYS 434 H -0.05 0.12 0.13 -0.55 8.42 8.07 3khuD1 LYS 434 HA -0.09 0.06 0.53 -0.75 4.32 4.08 3khuD1 LYS 434 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.82 3khuD1 LYS 434 HB3 -0.04 -0.04 0.05 -0.04 1.79 1.72 3khuD1 LYS 434 HG2 -0.02 0.02 -0.08 -0.04 1.46 1.34 3khuD1 LYS 434 HG3 0.00 -0.06 -0.02 -0.04 1.46 1.35 3khuD1 LYS 434 HD2 -0.02 -0.09 -0.05 -0.04 1.69 1.48 3khuD1 LYS 434 HD3 -0.09 0.16 -0.49 -0.04 1.68 1.21 3khuD1 LYS 434 HE2 0.15 -0.14 -0.05 -0.04 2.99 2.91 3khuD1 LYS 434 HE3 0.35 0.05 -0.08 -0.04 2.99 3.27 3khuD1 PRO 435 HA -0.14 0.02 0.42 -0.51 4.44 4.22 3khuD1 PRO 435 HB2 -0.50 0.04 -0.02 -0.04 2.28 1.77 3khuD1 PRO 435 HB3 -0.12 -0.01 0.12 -0.04 2.02 1.98 3khuD1 PRO 435 HG2 0.26 0.06 0.08 -0.04 2.03 2.39 3khuD1 PRO 435 HG3 0.17 -0.01 0.11 -0.04 2.03 2.27 3khuD1 PRO 435 HD2 0.21 0.10 0.18 -0.04 3.68 4.14 3khuD1 PRO 435 HD3 0.15 0.05 0.35 -0.04 3.65 4.15 3khuD1 ALA 436 H -0.33 0.13 0.23 -0.55 8.40 7.90 3khuD1 ALA 436 HA -0.02 0.41 0.92 -0.75 4.34 4.90 3khuD1 ALA 436 HB3 -0.33 0.01 0.04 -0.04 1.41 1.09 3khuD1 PHE 437 H 0.24 0.54 0.39 -0.55 8.34 8.95 3khuD1 PHE 437 HA -0.16 0.25 1.12 -0.75 4.62 5.08 3khuD1 PHE 437 HB2 -0.01 -0.02 0.12 -0.04 3.15 3.20 3khuD1 PHE 437 HB3 -0.74 -0.06 -0.05 -0.04 3.06 2.17 3khuD1 PHE 437 HD2 -0.15 0.12 -0.05 -0.04 7.28 7.16 3khuD1 PHE 437 HE2 -0.06 0.01 -0.05 -0.04 7.38 7.24 3khuD1 PHE 437 HZ -0.09 0.04 0.01 -0.04 7.32 7.25 3khuD1 ILE 438 H -0.27 0.70 0.39 -0.55 8.25 8.51 3khuD1 ILE 438 HA -0.12 0.20 0.93 -0.75 4.18 4.44 3khuD1 ILE 438 HB -0.38 -0.09 0.13 -0.04 1.89 1.52 3khuD1 ILE 438 HG12 -0.40 0.03 -0.02 -0.04 1.49 1.06 3khuD1 ILE 438 HG13 -0.54 0.04 -0.38 -0.04 1.21 0.28 3khuD1 ILE 438 HG23 -0.20 -0.03 -0.13 -0.04 0.93 0.53 3khuD1 ILE 438 HD13 -1.24 -0.02 -0.10 -0.04 0.88 -0.52 3khuD1 PHE 439 H 0.11 0.75 0.33 -0.55 8.34 8.99 3khuD1 PHE 439 HA 0.03 0.31 1.10 -0.75 4.62 5.30 3khuD1 PHE 439 HB2 -0.09 -0.04 0.17 -0.04 3.15 3.15 3khuD1 PHE 439 HB3 -0.18 -0.03 -0.05 -0.04 3.06 2.77 3khuD1 PHE 439 HD2 -0.10 -0.02 -0.14 -0.04 7.28 6.97 3khuD1 PHE 439 HE2 -0.19 0.05 -0.15 -0.04 7.38 7.05 3khuD1 PHE 439 HZ -0.55 0.09 -0.09 -0.04 7.32 6.72 3khuD1 ASP 440 H 0.18 0.82 0.35 -0.55 8.40 9.20 3khuD1 ASP 440 HA 0.15 0.07 0.75 -0.75 4.63 4.84 3khuD1 ASP 440 HB2 0.03 0.11 0.00 -0.04 2.71 2.80 3khuD1 ASP 440 HB3 0.10 0.12 0.22 -0.04 2.70 3.09 3khuD1 GLY 441 H 0.14 0.68 0.36 -0.55 8.43 9.07 3khuD1 GLY 441 HA2 -0.33 0.08 0.48 -0.51 4.01 3.73 3khuD1 GLY 441 HA3 -0.43 0.15 0.42 -0.51 4.01 3.64 3khuD1 ARG 442 H 0.03 -0.10 -0.33 -0.55 8.46 7.50 3khuD1 ARG 442 HA -0.04 0.30 0.84 -0.75 4.34 4.68 3khuD1 ARG 442 HB2 0.06 -0.09 -0.19 -0.04 1.90 1.64 3khuD1 ARG 442 HB3 0.00 0.05 0.01 -0.04 1.80 1.82 3khuD1 ARG 442 HG2 -0.02 0.01 -0.73 -0.04 1.67 0.89 3khuD1 ARG 442 HG3 0.03 -0.19 -0.57 -0.04 1.67 0.90 3khuD1 ARG 442 HD2 -0.05 -0.04 0.02 -0.04 3.22 3.11 3khuD1 ARG 442 HD3 -0.06 0.09 0.11 -0.04 3.22 3.32 3khuD1 ARG 443 H 0.04 0.09 -0.09 -0.55 8.46 7.94 3khuD1 ARG 443 HA 0.05 0.02 0.26 -0.75 4.34 3.92 3khuD1 ARG 443 HB2 0.00 0.30 0.23 -0.04 1.90 2.39 3khuD1 ARG 443 HB3 0.01 -0.05 0.20 -0.04 1.80 1.91 3khuD1 ARG 443 HG2 0.00 -0.06 -0.44 -0.04 1.67 1.13 3khuD1 ARG 443 HG3 -0.00 0.03 -0.14 -0.04 1.67 1.51 3khuD1 ARG 443 HD2 0.04 -0.06 -0.04 -0.04 3.22 3.12 3khuD1 ARG 443 HD3 0.01 0.16 -0.08 -0.04 3.22 3.27 3khuD1 VAL 444 H 0.07 -0.03 -0.27 -0.55 8.24 7.46 3khuD1 VAL 444 HA 0.05 0.23 0.45 -0.75 4.13 4.10 3khuD1 VAL 444 HB 0.12 0.06 -0.06 -0.04 2.12 2.19 3khuD1 VAL 444 HG13 0.08 0.01 -0.14 -0.04 0.97 0.87 3khuD1 VAL 444 HG23 0.17 -0.02 -0.14 -0.04 0.95 0.91 3khuD1 LEU 445 H 0.07 -0.05 -0.25 -0.55 8.37 7.59 3khuD1 LEU 445 HA 0.05 0.31 0.67 -0.75 4.35 4.62 3khuD1 LEU 445 HB2 0.02 -0.04 -0.06 -0.04 1.64 1.53 3khuD1 LEU 445 HB3 -0.06 0.02 0.06 -0.04 1.64 1.62 3khuD1 LEU 445 HG 0.03 -0.17 -0.13 -0.04 1.64 1.32 3khuD1 LEU 445 HD13 -0.28 0.02 -0.09 -0.04 0.93 0.53 3khuD1 LEU 445 HD23 0.03 0.07 -0.20 -0.04 0.89 0.75 3khuD1 ASP 446 H 0.04 0.22 -0.54 -0.55 8.40 7.58 3khuD1 ASP 446 HA -0.12 -0.04 0.45 -0.75 4.63 4.18 3khuD1 ASP 446 HB2 -0.01 0.13 0.04 -0.04 2.71 2.83 3khuD1 ASP 446 HB3 -0.04 0.01 -0.04 -0.04 2.70 2.58 3khuD1 GLY 447 H -0.12 0.09 0.16 -0.55 8.43 8.02 3khuD1 GLY 447 HA2 -0.02 0.01 0.40 -0.51 4.01 3.89 3khuD1 GLY 447 HA3 -0.00 0.23 0.63 -0.51 4.01 4.36 3khuD1 LEU 448 H 0.07 0.52 -0.41 -0.55 8.37 8.02 3khuD1 LEU 448 HA 0.04 0.15 0.71 -0.75 4.35 4.50 3khuD1 LEU 448 HB2 0.01 0.13 0.06 -0.04 1.64 1.80 3khuD1 LEU 448 HB3 -0.01 -0.08 0.15 -0.04 1.64 1.65 3khuD1 LEU 448 HG 0.04 0.12 -0.13 -0.04 1.64 1.63 3khuD1 LEU 448 HD13 0.03 0.00 0.05 -0.04 0.93 0.97 3khuD1 LEU 448 HD23 0.04 0.00 -0.08 -0.04 0.89 0.81 3khuD1 HIS 449 H 0.15 0.07 -0.22 -0.55 8.41 7.86 3khuD1 HIS 449 HA -0.05 0.10 0.11 -0.75 4.63 4.04 3khuD1 HIS 449 HB2 -0.01 -0.04 0.07 -0.04 3.26 3.24 3khuD1 HIS 449 HB3 -0.02 0.11 -0.06 -0.04 3.20 3.19 3khuD1 HIS 449 HD2 -0.05 0.12 -0.12 -0.04 6.97 6.87 3khuD1 HIS 449 HE1 -0.01 0.01 -0.20 -0.04 7.75 7.51 3khuD1 ASN 450 H 0.08 0.12 -0.08 -0.55 8.53 8.11 3khuD1 ASN 450 HA 0.05 0.15 0.51 -0.75 4.76 4.71 3khuD1 ASN 450 HB2 0.04 -0.02 0.07 -0.04 2.88 2.93 3khuD1 ASN 450 HB3 0.03 0.07 -0.03 -0.04 2.79 2.81 3khuD1 ASN 450 HD21 0.02 0.04 0.02 -0.04 7.03 7.06 3khuD1 ASN 450 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 3khuD1 GLU 451 H 0.04 0.11 -0.25 -0.55 8.60 7.95 3khuD1 GLU 451 HA 0.04 0.00 0.40 -0.75 4.29 3.98 3khuD1 GLU 451 HB2 0.04 0.00 0.11 -0.04 2.09 2.20 3khuD1 GLU 451 HB3 0.04 0.00 0.08 -0.04 1.99 2.07 3khuD1 GLU 451 HG2 0.07 -0.01 -0.02 -0.04 2.34 2.33 3khuD1 GLU 451 HG3 0.04 0.01 0.05 -0.04 2.34 2.40 3khuD1 LEU 452 H 0.02 0.50 -0.15 -0.55 8.37 8.19 3khuD1 LEU 452 HA 0.16 0.01 0.32 -0.75 4.35 4.08 3khuD1 LEU 452 HB2 -0.12 0.06 0.09 -0.04 1.64 1.62 3khuD1 LEU 452 HB3 -0.12 -0.01 -0.04 -0.04 1.64 1.43 3khuD1 LEU 452 HG -0.12 0.08 0.05 -0.04 1.64 1.61 3khuD1 LEU 452 HD13 -0.41 -0.02 -0.11 -0.04 0.93 0.35 3khuD1 LEU 452 HD23 -0.39 -0.00 -0.04 -0.04 0.89 0.41 3khuD1 GLN 453 H 0.02 0.51 -0.10 -0.55 8.47 8.36 3khuD1 GLN 453 HA 0.02 0.28 0.60 -0.75 4.36 4.51 3khuD1 GLN 453 HB2 0.02 0.00 0.20 -0.04 2.15 2.33 3khuD1 GLN 453 HB3 0.01 0.00 0.03 -0.04 2.02 2.02 3khuD1 GLN 453 HG2 -0.02 0.08 0.12 -0.04 2.40 2.54 3khuD1 GLN 453 HG3 -0.02 0.05 0.11 -0.04 2.39 2.49 3khuD1 GLN 453 HE21 0.04 -0.02 0.00 -0.04 6.97 6.95 3khuD1 GLN 453 HE22 -0.00 0.01 0.05 -0.04 7.69 7.71 3khuD1 THR 454 H 0.04 0.48 -0.11 -0.55 8.28 8.14 3khuD1 THR 454 HA 0.01 0.04 0.45 -0.75 4.39 4.14 3khuD1 THR 454 HB 0.04 0.03 0.20 -0.04 4.32 4.54 3khuD1 THR 454 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.11 3khuD1 ILE 455 H 0.08 0.42 -0.11 -0.55 8.25 8.10 3khuD1 ILE 455 HA 0.01 -0.02 0.42 -0.75 4.18 3.83 3khuD1 ILE 455 HB 0.25 0.07 0.11 -0.04 1.89 2.28 3khuD1 ILE 455 HG12 0.08 -0.04 0.02 -0.04 1.49 1.50 3khuD1 ILE 455 HG13 0.10 0.07 0.04 -0.04 1.21 1.38 3khuD1 ILE 455 HG23 0.22 -0.00 -0.13 -0.04 0.93 0.97 3khuD1 ILE 455 HD13 0.22 -0.05 -0.16 -0.04 0.88 0.85 3khuD1 GLY 456 H 0.06 0.21 -0.33 -0.55 8.43 7.83 3khuD1 GLY 456 HA2 0.01 0.10 0.23 -0.51 4.01 3.84 3khuD1 GLY 456 HA3 0.21 0.11 0.82 -0.51 4.01 4.64 3khuD1 PHE 457 H 0.03 0.30 0.17 -0.55 8.34 8.29 3khuD1 PHE 457 HA -0.33 0.21 0.54 -0.75 4.62 4.30 3khuD1 PHE 457 HB2 -0.16 -0.06 -0.15 -0.04 3.15 2.74 3khuD1 PHE 457 HB3 -0.23 -0.04 -0.28 -0.04 3.06 2.47 3khuD1 PHE 457 HD2 -0.14 0.05 -0.18 -0.04 7.28 6.98 3khuD1 PHE 457 HE2 0.04 0.01 -0.16 -0.04 7.38 7.23 3khuD1 PHE 457 HZ 0.14 -0.05 -0.09 -0.04 7.32 7.27 3khuD1 GLN 458 H -0.29 0.67 0.37 -0.55 8.47 8.67 3khuD1 GLN 458 HA -0.13 0.12 0.81 -0.75 4.36 4.40 3khuD1 GLN 458 HB2 -0.74 0.11 0.22 -0.04 2.15 1.70 3khuD1 GLN 458 HB3 -0.14 -0.05 0.01 -0.04 2.02 1.80 3khuD1 GLN 458 HG2 -0.13 0.02 0.12 -0.04 2.40 2.37 3khuD1 GLN 458 HG3 -0.31 0.05 0.04 -0.04 2.39 2.13 3khuD1 GLN 458 HE21 0.10 -0.01 0.02 -0.04 6.97 7.03 3khuD1 GLN 458 HE22 -0.08 0.03 0.02 -0.04 7.69 7.62 3khuD1 ILE 459 H -0.14 0.24 0.01 -0.55 8.25 7.82 3khuD1 ILE 459 HA -0.30 0.19 0.90 -0.75 4.18 4.22 3khuD1 ILE 459 HB -0.35 -0.01 -0.09 -0.04 1.89 1.41 3khuD1 ILE 459 HG12 -1.08 -0.09 -0.14 -0.04 1.49 0.14 3khuD1 ILE 459 HG13 -0.68 0.01 -0.39 -0.04 1.21 0.11 3khuD1 ILE 459 HG23 -0.28 0.01 0.03 -0.04 0.93 0.64 3khuD1 ILE 459 HD13 -0.33 0.01 -0.07 -0.04 0.88 0.46 3khuD1 GLU 460 H -0.24 0.71 0.41 -0.55 8.60 8.93 3khuD1 GLU 460 HA 0.02 0.18 0.82 -0.75 4.29 4.55 3khuD1 GLU 460 HB2 0.01 0.01 0.06 -0.04 2.09 2.12 3khuD1 GLU 460 HB3 0.14 0.01 0.01 -0.04 1.99 2.11 3khuD1 GLU 460 HG2 0.04 0.06 -0.07 -0.04 2.34 2.33 3khuD1 GLU 460 HG3 -0.06 -0.03 -0.50 -0.04 2.34 1.71 3khuD1 THR 461 H 0.14 0.37 0.16 -0.55 8.28 8.40 3khuD1 THR 461 HA 0.20 0.14 0.84 -0.75 4.39 4.82 3khuD1 THR 461 HB 0.18 -0.07 -0.17 -0.04 4.32 4.22 3khuD1 THR 461 HG23 0.14 0.05 -0.19 -0.04 1.22 1.17 3khuD1 ILE 462 H 0.10 0.23 0.15 -0.55 8.25 8.19 3khuD1 ILE 462 HA 0.10 0.11 0.39 -0.75 4.18 4.02 3khuD1 ILE 462 HB -0.00 0.04 -0.00 -0.04 1.89 1.88 3khuD1 ILE 462 HG12 -0.01 -0.08 -0.10 -0.04 1.49 1.26 3khuD1 ILE 462 HG13 -0.00 -0.02 -0.30 -0.04 1.21 0.84 3khuD1 ILE 462 HG23 -0.05 0.03 -0.05 -0.04 0.93 0.83 3khuD1 ILE 462 HD13 -0.08 0.06 -0.47 -0.04 0.88 0.34 3khuD1 GLY 463 H 0.04 0.22 0.16 -0.55 8.43 8.31 3khuD1 GLY 463 HA2 0.03 0.23 0.46 -0.51 4.01 4.22 3khuD1 GLY 463 HA3 0.02 -0.06 0.30 -0.51 4.01 3.76 3khuD1 LYS 464 H 0.06 0.31 -0.22 -0.55 8.42 8.01 3khuD1 LYS 464 HA 0.03 0.14 0.80 -0.75 4.32 4.53 3khuD1 LYS 464 HB2 0.02 -0.08 -0.15 -0.04 1.87 1.63 3khuD1 LYS 464 HB3 0.08 0.00 -0.02 -0.04 1.79 1.82 3khuD1 LYS 464 HG2 0.05 0.33 -0.26 -0.04 1.46 1.54 3khuD1 LYS 464 HG3 0.01 -0.05 0.02 -0.04 1.46 1.39 3khuD1 LYS 464 HD2 -0.05 -0.13 -0.06 -0.04 1.69 1.41 3khuD1 LYS 464 HD3 0.19 -0.08 -0.08 -0.04 1.68 1.67 3khuD1 LYS 464 HE2 0.32 -0.07 -0.04 -0.04 2.99 3.16 3khuD1 LYS 464 HE3 0.11 0.20 -0.02 -0.04 2.99 3.23 3khuD1 LYS 465 H 0.03 0.18 0.05 -0.55 8.42 8.13 3khuD1 LYS 465 HA 0.04 0.09 0.53 -0.75 4.32 4.23 3khuD1 LYS 465 HB2 0.03 0.01 0.12 -0.04 1.87 2.00 3khuD1 LYS 465 HB3 0.03 -0.06 0.12 -0.04 1.79 1.84 3khuD1 LYS 465 HG2 0.03 0.05 -0.23 -0.04 1.46 1.27 3khuD1 LYS 465 HG3 0.03 0.04 0.09 -0.04 1.46 1.58 3khuD1 LYS 465 HD2 0.02 0.03 -0.26 -0.04 1.69 1.45 3khuD1 LYS 465 HD3 0.02 -0.07 -0.14 -0.04 1.68 1.45 3khuD1 LYS 465 HE2 0.02 0.00 -0.07 -0.04 2.99 2.90 3khuD1 LYS 465 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 3khuD1 VAL 466 H 0.05 0.16 0.15 -0.55 8.24 8.04 3khuD1 VAL 466 HA 0.06 0.15 0.35 -0.75 4.13 3.93 3khuD1 VAL 466 HB 0.05 0.02 0.11 -0.04 2.12 2.25 3khuD1 VAL 466 HG13 0.06 0.01 0.04 -0.04 0.97 1.04 3khuD1 VAL 466 HG23 0.07 0.00 0.08 -0.04 0.95 1.06